REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLQQWHREHG SELNLRHLFD TDKERFNHFS LTLNTNHGHI DATA SEQUENCE LLDYSKNLVT EEVMHMLLDL AKSRGVEAAR ESMFNGEKIN STEDRAVLHV DATA SEQUENCE ALRNRSNTPI VVDGKDVMPE VNKVLDKMKA FCQRVRSGDW KGYTGKTITD DATA SEQUENCE VINIGIGGSD LGPLMVTEAL KPYSSGGPRV WFVSNIDGTH IAKTLACLNP DATA SEQUENCE ESSLFIIASK TFTTQETITN AKTAKDWFLL SAKDPSTVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMFEFWDWVG GRYSLWSAIG LSIALHVGFD NFEQLLSGAH DATA SEQUENCE WMDQHFRTTP LEKNAPVLLA MLGIWYINCF GCETQAVLPY DQYLHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKS TEEARKELQA DATA SEQUENCE AGKSPEDLMK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GVVWDINSFD QWGVELGKQL AKKIEPELDG SSPVTSHDSS TNGLINFIKQ DATA SEQUENCE QREAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.031 19.000 0.051 0.000 0.831 2 A N -1.318 121.556 122.820 0.090 0.000 1.691 2 A HA 0.500 4.934 4.320 0.190 0.000 0.137 2 A C 1.367 178.980 177.584 0.047 0.000 1.444 2 A CA 0.979 53.059 52.037 0.072 0.000 1.955 2 A CB -1.165 17.882 19.000 0.078 0.000 1.909 2 A HN 2.080 nan 8.150 nan 0.000 1.201 3 L N 1.707 122.931 121.223 0.002 0.000 2.051 3 L HA -0.149 4.305 4.340 0.190 0.000 0.214 3 L C 2.389 179.115 176.870 -0.240 0.000 1.076 3 L CA 3.623 58.317 54.840 -0.244 0.000 0.758 3 L CB -0.955 40.731 42.059 -0.623 0.000 0.890 3 L HN 0.676 nan 8.230 nan 0.000 0.433 4 T N -3.742 110.796 114.554 -0.026 0.000 3.098 4 T HA -0.116 4.348 4.350 0.190 0.000 0.266 4 T C 1.840 176.706 174.700 0.277 0.000 1.145 4 T CA 1.153 63.419 62.100 0.278 0.000 1.092 4 T CB -0.409 68.641 68.868 0.303 0.000 0.908 4 T HN 0.443 nan 8.240 nan 0.000 0.526 5 R N 1.046 121.646 120.500 0.166 0.000 2.128 5 R HA 0.201 4.655 4.340 0.190 0.000 0.211 5 R C 1.193 177.577 176.300 0.140 0.000 1.067 5 R CA 0.034 56.213 56.100 0.132 0.000 1.010 5 R CB -0.217 30.134 30.300 0.085 0.000 0.922 5 R HN 0.338 nan 8.270 nan 0.000 0.457 6 N N 1.846 120.631 118.700 0.142 0.000 2.292 6 N HA -0.075 4.779 4.740 0.190 0.000 0.258 6 N C -1.967 173.646 175.510 0.172 0.000 1.261 6 N CA -0.591 52.541 53.050 0.138 0.000 0.845 6 N CB 1.122 39.682 38.487 0.122 0.000 1.064 6 N HN -0.122 nan 8.380 nan 0.000 0.471 7 P HA -0.067 nan 4.420 nan 0.000 0.216 7 P C 0.887 178.232 177.300 0.075 0.000 1.153 7 P CA 1.280 64.427 63.100 0.078 0.000 0.848 7 P CB 0.309 32.038 31.700 0.048 0.000 0.787 8 Q N -1.839 118.010 119.800 0.081 0.000 2.170 8 Q HA -0.124 4.330 4.340 0.190 0.000 0.203 8 Q C 1.847 177.918 176.000 0.119 0.000 0.976 8 Q CA 1.223 57.067 55.803 0.067 0.000 0.858 8 Q CB -1.200 27.568 28.738 0.049 0.000 0.907 8 Q HN 0.239 nan 8.270 nan 0.000 0.433 9 F N 0.530 120.495 119.950 0.025 0.000 2.259 9 F HA -0.092 4.549 4.527 0.189 0.000 0.298 9 F C 2.067 177.906 175.800 0.065 0.000 1.088 9 F CA 1.291 59.316 58.000 0.042 0.000 1.358 9 F CB -0.060 38.957 39.000 0.029 0.000 1.040 9 F HN 0.056 nan 8.300 nan 0.000 0.505 10 Q N 0.275 120.045 119.800 -0.051 0.000 2.083 10 Q HA -0.191 4.263 4.340 0.190 0.000 0.198 10 Q C 2.393 178.341 176.000 -0.087 0.000 0.969 10 Q CA 1.498 57.227 55.803 -0.123 0.000 0.838 10 Q CB -0.174 28.569 28.738 0.008 0.000 0.900 10 Q HN 0.355 nan 8.270 nan 0.000 0.436 11 K N 0.181 120.573 120.400 -0.013 0.000 2.057 11 K HA -0.136 4.299 4.320 0.190 0.000 0.206 11 K C 2.002 178.652 176.600 0.083 0.000 1.050 11 K CA 0.706 57.017 56.287 0.040 0.000 0.935 11 K CB -0.113 32.412 32.500 0.042 0.000 0.715 11 K HN 0.248 nan 8.250 nan 0.000 0.439 12 L N 1.575 122.820 121.223 0.036 0.000 2.083 12 L HA -0.187 4.267 4.340 0.190 0.000 0.209 12 L C 2.064 179.033 176.870 0.166 0.000 1.083 12 L CA 1.720 56.625 54.840 0.107 0.000 0.752 12 L CB -0.647 41.462 42.059 0.084 0.000 0.899 12 L HN 0.373 nan 8.230 nan 0.000 0.433 13 Q N -0.660 119.089 119.800 -0.084 0.000 2.083 13 Q HA -0.233 4.221 4.340 0.190 0.000 0.198 13 Q C 2.115 178.129 176.000 0.023 0.000 0.969 13 Q CA 1.868 57.596 55.803 -0.125 0.000 0.838 13 Q CB 0.016 28.530 28.738 -0.373 0.000 0.900 13 Q HN 0.723 nan 8.270 nan 0.000 0.436 14 Q N -0.812 119.005 119.800 0.027 0.000 2.167 14 Q HA -0.198 4.257 4.340 0.190 0.000 0.202 14 Q C 1.742 177.786 176.000 0.073 0.000 0.970 14 Q CA 1.135 56.955 55.803 0.027 0.000 0.855 14 Q CB -0.637 28.107 28.738 0.010 0.000 0.911 14 Q HN 0.414 nan 8.270 nan 0.000 0.438 15 W N 1.860 123.179 121.300 0.031 0.000 2.355 15 W HA -0.219 4.557 4.660 0.194 0.000 0.309 15 W C 2.531 179.111 176.519 0.101 0.000 1.206 15 W CA 1.927 59.322 57.345 0.084 0.000 1.284 15 W CB -0.211 29.341 29.460 0.153 0.000 1.145 15 W HN 0.344 nan 8.180 nan 0.000 0.502 16 H N 0.331 119.684 119.070 0.471 0.000 2.321 16 H HA -0.137 4.533 4.556 0.189 0.000 0.300 16 H C 2.309 177.598 175.328 -0.064 0.000 1.087 16 H CA 1.771 57.976 56.048 0.261 0.000 1.319 16 H CB -0.261 29.486 29.762 -0.025 0.000 1.379 16 H HN -0.037 nan 8.280 nan 0.000 0.501 17 R N 0.971 121.527 120.500 0.093 0.000 2.170 17 R HA -0.125 4.329 4.340 0.190 0.000 0.242 17 R C 1.834 178.024 176.300 -0.185 0.000 1.145 17 R CA 1.607 57.696 56.100 -0.019 0.000 0.984 17 R CB -0.014 30.267 30.300 -0.032 0.000 0.869 17 R HN 0.625 nan 8.270 nan 0.000 0.455 18 E N -2.156 117.839 120.200 -0.342 0.000 2.244 18 E HA 0.004 4.468 4.350 0.190 0.000 0.196 18 E C 1.053 177.237 176.600 -0.693 0.000 0.939 18 E CA 0.330 56.395 56.400 -0.557 0.000 0.884 18 E CB 0.260 29.500 29.700 -0.766 0.000 0.850 18 E HN 0.401 nan 8.360 nan 0.000 0.481 19 H N -1.196 117.519 119.070 -0.592 0.000 2.893 19 H HA 0.243 4.913 4.556 0.190 0.000 0.270 19 H C 1.769 176.913 175.328 -0.307 0.000 1.095 19 H CA 0.581 56.262 56.048 -0.611 0.000 1.186 19 H CB 0.642 29.636 29.762 -1.280 0.000 1.562 19 H HN 0.180 nan 8.280 nan 0.000 0.536 20 G N 0.673 109.324 108.800 -0.250 0.000 2.440 20 G HA2 -0.236 3.838 3.960 0.190 0.000 0.218 20 G HA3 -0.236 3.838 3.960 0.190 0.000 0.218 20 G C 1.657 176.521 174.900 -0.060 0.000 1.154 20 G CA 0.973 45.890 45.100 -0.305 0.000 0.767 20 G HN 0.263 nan 8.290 nan 0.000 0.552 21 S N 0.232 115.885 115.700 -0.079 0.000 2.474 21 S HA -0.028 4.556 4.470 0.190 0.000 0.235 21 S C 2.020 176.661 174.600 0.069 0.000 0.997 21 S CA 1.315 59.530 58.200 0.025 0.000 0.949 21 S CB 0.036 63.232 63.200 -0.007 0.000 0.766 21 S HN 0.498 nan 8.310 nan 0.000 0.517 22 E N 1.127 121.371 120.200 0.073 0.000 2.340 22 E HA 0.152 4.616 4.350 0.190 0.000 0.194 22 E C 0.192 176.877 176.600 0.141 0.000 0.996 22 E CA -0.047 56.402 56.400 0.082 0.000 0.869 22 E CB -0.153 29.581 29.700 0.057 0.000 0.835 22 E HN 0.386 nan 8.360 nan 0.000 0.493 23 L N 2.522 123.877 121.223 0.220 0.000 2.615 23 L HA 0.008 4.462 4.340 0.190 0.000 0.271 23 L C 0.232 177.244 176.870 0.236 0.000 1.183 23 L CA 0.356 55.363 54.840 0.278 0.000 0.933 23 L CB -0.099 42.201 42.059 0.401 0.000 1.199 23 L HN 0.175 nan 8.230 nan 0.000 0.487 24 N N 3.948 122.783 118.700 0.226 0.000 2.346 24 N HA 0.241 5.096 4.740 0.190 0.000 0.289 24 N C 0.652 176.304 175.510 0.237 0.000 1.027 24 N CA -0.557 52.618 53.050 0.209 0.000 0.864 24 N CB 1.851 40.447 38.487 0.181 0.000 1.370 24 N HN 0.505 nan 8.380 nan 0.000 0.481 25 L N 2.533 123.887 121.223 0.219 0.000 2.056 25 L HA -0.044 4.410 4.340 0.190 0.000 0.207 25 L C 2.582 179.663 176.870 0.352 0.000 1.078 25 L CA 0.927 55.935 54.840 0.280 0.000 0.749 25 L CB -0.217 41.983 42.059 0.234 0.000 0.901 25 L HN 0.560 nan 8.230 nan 0.000 0.433 26 R N -0.700 119.939 120.500 0.232 0.000 2.081 26 R HA -0.225 4.229 4.340 0.190 0.000 0.235 26 R C 2.435 178.886 176.300 0.253 0.000 1.131 26 R CA 1.760 57.978 56.100 0.196 0.000 0.960 26 R CB -0.258 30.119 30.300 0.128 0.000 0.856 26 R HN 0.349 nan 8.270 nan 0.000 0.436 27 H N 0.456 119.612 119.070 0.143 0.000 2.270 27 H HA -0.132 4.538 4.556 0.191 0.000 0.299 27 H C 1.825 177.227 175.328 0.123 0.000 1.077 27 H CA 1.923 58.041 56.048 0.117 0.000 1.294 27 H CB -0.393 29.426 29.762 0.096 0.000 1.371 27 H HN 0.033 nan 8.280 nan 0.000 0.491 28 L N -0.160 121.098 121.223 0.059 0.000 2.010 28 L HA -0.242 4.212 4.340 0.190 0.000 0.219 28 L C 2.523 179.314 176.870 -0.132 0.000 1.077 28 L CA 1.807 56.593 54.840 -0.091 0.000 0.773 28 L CB -1.441 40.567 42.059 -0.086 0.000 0.892 28 L HN 0.307 nan 8.230 nan 0.000 0.436 29 F N -0.444 119.492 119.950 -0.024 0.000 2.216 29 F HA -0.224 4.416 4.527 0.188 0.000 0.300 29 F C 2.394 178.174 175.800 -0.033 0.000 1.085 29 F CA 1.720 59.712 58.000 -0.013 0.000 1.326 29 F CB -0.502 38.498 39.000 0.001 0.000 1.027 29 F HN 0.239 nan 8.300 nan 0.000 0.497 30 D N -0.685 119.781 120.400 0.111 0.000 2.277 30 D HA -0.099 4.655 4.640 0.190 0.000 0.208 30 D C 1.716 178.001 176.300 -0.025 0.000 0.962 30 D CA 1.403 55.430 54.000 0.045 0.000 0.865 30 D CB -0.092 40.738 40.800 0.050 0.000 0.939 30 D HN 0.206 nan 8.370 nan 0.000 0.510 31 T N -3.018 111.469 114.554 -0.111 0.000 3.186 31 T HA 0.185 4.649 4.350 0.190 0.000 0.257 31 T C -0.106 174.545 174.700 -0.081 0.000 1.029 31 T CA -0.538 61.489 62.100 -0.122 0.000 0.916 31 T CB 0.251 68.973 68.868 -0.244 0.000 1.041 31 T HN -0.062 nan 8.240 nan 0.000 0.562 32 D N 0.468 120.829 120.400 -0.065 0.000 2.474 32 D HA 0.202 4.956 4.640 0.190 0.000 0.234 32 D C 0.777 177.041 176.300 -0.061 0.000 1.323 32 D CA -0.467 53.494 54.000 -0.065 0.000 0.915 32 D CB 0.858 41.614 40.800 -0.072 0.000 1.487 32 D HN -0.214 nan 8.370 nan 0.000 0.524 33 K N 0.841 121.215 120.400 -0.043 0.000 2.442 33 K HA -0.050 4.384 4.320 0.190 0.000 0.198 33 K C 0.671 177.239 176.600 -0.053 0.000 1.044 33 K CA 0.756 57.030 56.287 -0.022 0.000 0.948 33 K CB 0.398 32.886 32.500 -0.020 0.000 0.762 33 K HN 0.506 nan 8.250 nan 0.000 0.472 34 E N -0.022 120.080 120.200 -0.164 0.000 2.481 34 E HA 0.018 4.482 4.350 0.190 0.000 0.198 34 E C 1.586 177.993 176.600 -0.323 0.000 1.027 34 E CA -0.137 56.067 56.400 -0.326 0.000 0.900 34 E CB 0.358 29.632 29.700 -0.709 0.000 0.993 34 E HN 0.215 nan 8.360 nan 0.000 0.482 35 R N 0.441 120.855 120.500 -0.145 0.000 2.113 35 R HA -0.218 4.236 4.340 0.190 0.000 0.244 35 R C 2.104 178.444 176.300 0.066 0.000 1.142 35 R CA 1.698 57.776 56.100 -0.037 0.000 0.953 35 R CB -0.365 29.700 30.300 -0.391 0.000 0.860 35 R HN 0.140 nan 8.270 nan 0.000 0.438 36 F N 1.847 121.789 119.950 -0.014 0.000 2.095 36 F HA -0.235 4.409 4.527 0.195 0.000 0.298 36 F C 1.886 177.666 175.800 -0.033 0.000 1.104 36 F CA 1.834 59.854 58.000 0.034 0.000 1.232 36 F CB -0.488 38.552 39.000 0.066 0.000 0.987 36 F HN 0.092 nan 8.300 nan 0.000 0.475 37 N N -0.151 118.404 118.700 -0.242 0.000 2.120 37 N HA -0.192 4.662 4.740 0.190 0.000 0.188 37 N C 1.798 177.145 175.510 -0.271 0.000 1.024 37 N CA 1.846 54.706 53.050 -0.317 0.000 0.852 37 N CB -0.830 37.566 38.487 -0.153 0.000 1.003 37 N HN 0.581 nan 8.380 nan 0.000 0.424 38 H N -1.924 116.926 119.070 -0.367 0.000 2.495 38 H HA 0.058 4.725 4.556 0.186 0.000 0.287 38 H C 0.252 175.046 175.328 -0.891 0.000 1.033 38 H CA 0.421 56.109 56.048 -0.600 0.000 1.307 38 H CB 0.163 29.503 29.762 -0.704 0.000 1.401 38 H HN 0.140 nan 8.280 nan 0.000 0.555 39 F N 0.865 120.617 119.950 -0.330 0.000 2.881 39 F HA 0.207 4.849 4.527 0.193 0.000 0.343 39 F C 0.112 175.094 175.800 -1.364 0.000 1.233 39 F CA -0.563 56.984 58.000 -0.755 0.000 1.262 39 F CB 0.787 39.452 39.000 -0.558 0.000 0.980 39 F HN -0.043 nan 8.300 nan 0.000 0.506 40 S N 0.991 116.268 115.700 -0.705 0.000 2.607 40 S HA 0.910 5.494 4.470 0.190 0.000 0.273 40 S C -1.273 173.233 174.600 -0.156 0.000 1.148 40 S CA -0.860 57.055 58.200 -0.476 0.000 0.833 40 S CB 2.493 65.316 63.200 -0.628 0.000 1.130 40 S HN 0.244 nan 8.310 nan 0.000 0.470 41 L N -0.927 120.317 121.223 0.036 0.000 2.505 41 L HA 0.843 5.297 4.340 0.190 0.000 0.266 41 L C -0.480 176.467 176.870 0.128 0.000 0.954 41 L CA -0.528 54.372 54.840 0.100 0.000 0.852 41 L CB 1.530 43.711 42.059 0.202 0.000 1.282 41 L HN 0.887 nan 8.230 nan 0.000 0.403 42 T N 1.476 116.103 114.554 0.122 0.000 2.799 42 T HA 0.777 5.241 4.350 0.190 0.000 0.286 42 T C -0.273 174.548 174.700 0.201 0.000 0.973 42 T CA -0.494 61.705 62.100 0.164 0.000 1.035 42 T CB 0.974 69.932 68.868 0.150 0.000 0.932 42 T HN 0.664 nan 8.240 nan 0.000 0.469 43 L N 3.801 125.142 121.223 0.196 0.000 2.325 43 L HA 0.473 4.927 4.340 0.190 0.000 0.281 43 L C 0.392 177.288 176.870 0.043 0.000 1.004 43 L CA -0.784 54.160 54.840 0.173 0.000 0.823 43 L CB 1.472 43.600 42.059 0.114 0.000 1.236 43 L HN 0.790 nan 8.230 nan 0.000 0.415 44 N N 1.022 119.744 118.700 0.037 0.000 2.426 44 N HA 0.166 5.020 4.740 0.190 0.000 0.257 44 N C 0.668 176.057 175.510 -0.202 0.000 1.002 44 N CA -0.265 52.602 53.050 -0.305 0.000 0.942 44 N CB 1.178 39.562 38.487 -0.171 0.000 1.112 44 N HN 0.697 nan 8.380 nan 0.000 0.499 45 T N 0.453 114.716 114.554 -0.484 0.000 3.069 45 T HA 0.152 4.616 4.350 0.190 0.000 0.252 45 T C 0.632 175.112 174.700 -0.367 0.000 1.053 45 T CA -0.191 61.537 62.100 -0.619 0.000 0.964 45 T CB -0.014 68.325 68.868 -0.882 0.000 1.005 45 T HN 0.697 nan 8.240 nan 0.000 0.532 46 N N 1.018 119.479 118.700 -0.398 0.000 2.961 46 N HA -0.165 4.689 4.740 0.190 0.000 0.223 46 N C -0.196 174.864 175.510 -0.750 0.000 0.866 46 N CA 1.757 54.513 53.050 -0.490 0.000 1.030 46 N CB -1.389 36.819 38.487 -0.466 0.000 1.037 46 N HN 0.625 nan 8.380 nan 0.000 0.608 47 H N -0.390 118.399 119.070 -0.469 0.000 2.567 47 H HA 0.555 5.227 4.556 0.194 0.000 0.267 47 H C 1.271 176.410 175.328 -0.315 0.000 1.148 47 H CA 0.774 56.504 56.048 -0.530 0.000 1.031 47 H CB 0.739 29.785 29.762 -1.193 0.000 1.691 47 H HN 0.460 nan 8.280 nan 0.000 0.588 48 G N 0.417 109.105 108.800 -0.187 0.000 2.348 48 G HA2 -0.064 4.010 3.960 0.190 0.000 0.606 48 G HA3 -0.064 4.010 3.960 0.190 0.000 0.606 48 G C -1.457 173.350 174.900 -0.154 0.000 1.466 48 G CA -0.979 44.079 45.100 -0.069 0.000 0.950 48 G HN 0.262 nan 8.290 nan 0.000 0.657 49 H N -0.178 118.890 119.070 -0.005 0.000 2.472 49 H HA 0.637 5.294 4.556 0.168 0.000 0.335 49 H C -0.076 175.281 175.328 0.049 0.000 1.136 49 H CA 0.039 56.087 56.048 0.000 0.000 1.264 49 H CB 1.859 31.634 29.762 0.022 0.000 1.486 49 H HN 0.380 nan 8.280 nan 0.000 0.517 50 I N 4.142 124.801 120.570 0.149 0.000 2.476 50 I HA 0.031 4.315 4.170 0.190 0.000 0.281 50 I C -0.792 175.430 176.117 0.175 0.000 1.040 50 I CA -0.686 60.711 61.300 0.162 0.000 1.094 50 I CB 1.734 39.765 38.000 0.051 0.000 1.219 50 I HN 0.126 nan 8.210 nan 0.000 0.450 51 L N 7.979 129.319 121.223 0.194 0.000 2.275 51 L HA 0.512 4.966 4.340 0.190 0.000 0.288 51 L C -1.130 175.869 176.870 0.214 0.000 1.046 51 L CA -0.007 54.948 54.840 0.192 0.000 0.805 51 L CB 1.276 43.449 42.059 0.189 0.000 1.193 51 L HN 0.583 nan 8.230 nan 0.000 0.426 52 L N 5.450 126.802 121.223 0.216 0.000 2.337 52 L HA 0.404 4.858 4.340 0.190 0.000 0.269 52 L C -0.987 176.048 176.870 0.275 0.000 1.018 52 L CA -0.411 54.583 54.840 0.256 0.000 0.876 52 L CB 0.811 43.022 42.059 0.255 0.000 1.236 52 L HN 0.687 nan 8.230 nan 0.000 0.436 53 D N 4.256 124.818 120.400 0.269 0.000 2.365 53 D HA 0.054 4.808 4.640 0.190 0.000 0.237 53 D C -0.122 176.333 176.300 0.257 0.000 1.190 53 D CA -0.087 54.048 54.000 0.226 0.000 0.867 53 D CB 0.639 41.642 40.800 0.338 0.000 1.050 53 D HN 0.511 nan 8.370 nan 0.000 0.491 54 Y N 1.510 121.931 120.300 0.202 0.000 2.751 54 Y HA 0.259 4.917 4.550 0.179 0.000 0.289 54 Y C 1.370 177.383 175.900 0.188 0.000 1.110 54 Y CA -0.396 57.822 58.100 0.197 0.000 1.251 54 Y CB -0.365 38.203 38.460 0.181 0.000 1.178 54 Y HN 0.201 nan 8.280 nan 0.000 0.540 55 S N -0.026 115.721 115.700 0.078 0.000 2.470 55 S HA 0.011 4.595 4.470 0.190 0.000 0.225 55 S C 0.963 175.696 174.600 0.222 0.000 1.006 55 S CA 0.055 58.303 58.200 0.080 0.000 0.934 55 S CB -0.267 63.056 63.200 0.204 0.000 0.778 55 S HN 0.479 nan 8.310 nan 0.000 0.517 56 K N 2.253 122.837 120.400 0.307 0.000 3.277 56 K HA 0.276 4.710 4.320 0.190 0.000 0.280 56 K C -0.544 176.191 176.600 0.225 0.000 1.182 56 K CA -0.123 56.344 56.287 0.300 0.000 1.219 56 K CB -0.231 32.344 32.500 0.125 0.000 1.373 56 K HN 0.341 nan 8.250 nan 0.000 0.392 57 N N 0.801 119.627 118.700 0.209 0.000 2.292 57 N HA 0.224 5.078 4.740 0.190 0.000 0.303 57 N C -0.410 175.240 175.510 0.234 0.000 1.140 57 N CA -0.661 52.558 53.050 0.280 0.000 0.788 57 N CB 1.442 40.128 38.487 0.333 0.000 1.361 57 N HN -0.017 nan 8.380 nan 0.000 0.489 58 L N 2.147 123.612 121.223 0.402 0.000 2.416 58 L HA 0.227 4.682 4.340 0.190 0.000 0.243 58 L C 0.087 177.220 176.870 0.438 0.000 1.373 58 L CA 0.327 55.426 54.840 0.431 0.000 1.227 58 L CB -1.480 40.908 42.059 0.549 0.000 1.428 58 L HN 0.188 nan 8.230 nan 0.000 0.425 59 V N 1.033 120.999 119.914 0.087 0.000 3.012 59 V HA 0.714 4.948 4.120 0.190 0.000 0.307 59 V C -0.093 175.832 176.094 -0.282 0.000 1.166 59 V CA -0.329 61.881 62.300 -0.150 0.000 0.974 59 V CB 2.812 34.464 31.823 -0.284 0.000 1.040 59 V HN 0.668 nan 8.190 nan 0.000 0.428 60 T N 0.954 115.378 114.554 -0.216 0.000 2.927 60 T HA 0.523 4.987 4.350 0.190 0.000 0.286 60 T C 0.717 175.460 174.700 0.072 0.000 1.040 60 T CA -0.199 61.863 62.100 -0.063 0.000 1.010 60 T CB 1.783 70.643 68.868 -0.013 0.000 1.177 60 T HN 0.692 nan 8.240 nan 0.000 0.546 61 E N 0.022 120.364 120.200 0.236 0.000 2.160 61 E HA -0.189 4.275 4.350 0.190 0.000 0.195 61 E C 1.838 178.434 176.600 -0.007 0.000 0.991 61 E CA 1.239 57.719 56.400 0.133 0.000 0.810 61 E CB 0.018 29.724 29.700 0.011 0.000 0.742 61 E HN 0.833 nan 8.360 nan 0.000 0.466 62 E N 0.547 120.708 120.200 -0.066 0.000 2.072 62 E HA -0.151 4.313 4.350 0.190 0.000 0.191 62 E C 2.090 178.495 176.600 -0.326 0.000 0.985 62 E CA 0.897 57.212 56.400 -0.142 0.000 0.801 62 E CB 0.254 29.860 29.700 -0.158 0.000 0.750 62 E HN 0.035 nan 8.360 nan 0.000 0.452 63 V N 1.132 120.748 119.914 -0.497 0.000 2.295 63 V HA -0.277 3.957 4.120 0.190 0.000 0.246 63 V C 2.458 178.270 176.094 -0.470 0.000 1.049 63 V CA 1.451 63.325 62.300 -0.710 0.000 1.024 63 V CB -0.415 30.873 31.823 -0.890 0.000 0.648 63 V HN 0.406 nan 8.190 nan 0.000 0.447 64 M N -0.797 118.653 119.600 -0.250 0.000 2.213 64 M HA -0.172 4.422 4.480 0.190 0.000 0.263 64 M C 2.071 178.334 176.300 -0.061 0.000 1.062 64 M CA 1.692 56.919 55.300 -0.121 0.000 1.105 64 M CB -1.512 31.128 32.600 0.066 0.000 1.385 64 M HN 0.538 nan 8.290 nan 0.000 0.417 65 H N -0.467 118.501 119.070 -0.169 0.000 2.307 65 H HA -0.033 4.639 4.556 0.193 0.000 0.303 65 H C 2.145 177.386 175.328 -0.145 0.000 1.073 65 H CA 1.197 57.163 56.048 -0.137 0.000 1.338 65 H CB 0.269 29.958 29.762 -0.122 0.000 1.389 65 H HN 0.227 nan 8.280 nan 0.000 0.503 66 M N 0.273 119.797 119.600 -0.127 0.000 2.108 66 M HA -0.208 4.386 4.480 0.190 0.000 0.261 66 M C 2.402 178.632 176.300 -0.116 0.000 1.066 66 M CA 1.318 56.515 55.300 -0.171 0.000 1.107 66 M CB -0.175 32.289 32.600 -0.228 0.000 1.356 66 M HN 0.313 nan 8.290 nan 0.000 0.406 67 L N -0.079 121.052 121.223 -0.154 0.000 2.083 67 L HA -0.221 4.233 4.340 0.190 0.000 0.209 67 L C 2.340 179.177 176.870 -0.054 0.000 1.083 67 L CA 1.118 55.892 54.840 -0.110 0.000 0.752 67 L CB -0.483 41.466 42.059 -0.185 0.000 0.899 67 L HN 0.332 nan 8.230 nan 0.000 0.433 68 L N -0.841 120.361 121.223 -0.034 0.000 2.056 68 L HA -0.198 4.256 4.340 0.190 0.000 0.207 68 L C 2.241 179.113 176.870 0.005 0.000 1.078 68 L CA 0.955 55.793 54.840 -0.002 0.000 0.749 68 L CB -0.590 41.488 42.059 0.031 0.000 0.901 68 L HN 0.266 nan 8.230 nan 0.000 0.433 69 D N 0.165 120.563 120.400 -0.003 0.000 2.149 69 D HA -0.218 4.536 4.640 0.190 0.000 0.198 69 D C 2.225 178.517 176.300 -0.015 0.000 0.990 69 D CA 1.120 55.104 54.000 -0.026 0.000 0.839 69 D CB -0.094 40.654 40.800 -0.086 0.000 0.948 69 D HN 0.265 nan 8.370 nan 0.000 0.460 70 L N 0.684 121.903 121.223 -0.007 0.000 2.017 70 L HA -0.198 4.256 4.340 0.190 0.000 0.208 70 L C 2.322 179.189 176.870 -0.005 0.000 1.073 70 L CA 1.511 56.361 54.840 0.016 0.000 0.745 70 L CB -0.271 41.816 42.059 0.048 0.000 0.894 70 L HN -0.037 nan 8.230 nan 0.000 0.432 71 A N -0.321 122.490 122.820 -0.015 0.000 1.940 71 A HA -0.288 4.146 4.320 0.190 0.000 0.219 71 A C 2.341 179.917 177.584 -0.013 0.000 1.176 71 A CA 2.087 54.112 52.037 -0.021 0.000 0.631 71 A CB -0.455 18.538 19.000 -0.011 0.000 0.814 71 A HN 0.444 nan 8.150 nan 0.000 0.446 72 K N -0.724 119.670 120.400 -0.010 0.000 2.031 72 K HA -0.080 4.354 4.320 0.190 0.000 0.205 72 K C 2.367 178.961 176.600 -0.011 0.000 1.049 72 K CA 1.233 57.512 56.287 -0.012 0.000 0.939 72 K CB -0.209 32.283 32.500 -0.013 0.000 0.717 72 K HN 0.414 nan 8.250 nan 0.000 0.438 73 S N 0.380 116.075 115.700 -0.008 0.000 2.419 73 S HA -0.071 4.513 4.470 0.190 0.000 0.235 73 S C 1.578 176.176 174.600 -0.004 0.000 1.019 73 S CA 0.949 59.148 58.200 -0.002 0.000 0.982 73 S CB -0.060 63.145 63.200 0.009 0.000 0.789 73 S HN 0.224 nan 8.310 nan 0.000 0.490 74 R N 0.251 120.743 120.500 -0.013 0.000 2.317 74 R HA 0.216 4.670 4.340 0.190 0.000 0.208 74 R C 1.433 177.722 176.300 -0.019 0.000 0.914 74 R CA 0.603 56.689 56.100 -0.024 0.000 1.060 74 R CB -0.843 29.424 30.300 -0.054 0.000 1.015 74 R HN 0.487 nan 8.270 nan 0.000 0.498 75 G N 0.947 109.741 108.800 -0.010 0.000 2.225 75 G HA2 -0.258 3.816 3.960 0.190 0.000 0.264 75 G HA3 -0.258 3.816 3.960 0.190 0.000 0.264 75 G C 0.922 175.829 174.900 0.012 0.000 1.060 75 G CA 0.372 45.471 45.100 -0.002 0.000 0.833 75 G HN 0.186 nan 8.290 nan 0.000 0.498 76 V N -0.352 119.570 119.914 0.014 0.000 2.287 76 V HA -0.231 4.003 4.120 0.190 0.000 0.248 76 V C 2.641 178.789 176.094 0.090 0.000 1.053 76 V CA 3.019 65.358 62.300 0.065 0.000 1.027 76 V CB -0.463 31.404 31.823 0.074 0.000 0.646 76 V HN 0.666 nan 8.190 nan 0.000 0.447 77 E N -0.116 120.086 120.200 0.004 0.000 2.051 77 E HA -0.199 4.265 4.350 0.190 0.000 0.192 77 E C 2.302 178.871 176.600 -0.053 0.000 0.991 77 E CA 1.443 57.800 56.400 -0.071 0.000 0.799 77 E CB -0.406 29.233 29.700 -0.100 0.000 0.748 77 E HN 0.599 nan 8.360 nan 0.000 0.449 78 A N 1.048 123.857 122.820 -0.018 0.000 1.933 78 A HA -0.110 4.324 4.320 0.190 0.000 0.218 78 A C 2.334 179.946 177.584 0.047 0.000 1.175 78 A CA 1.664 53.697 52.037 -0.007 0.000 0.628 78 A CB -0.656 18.343 19.000 -0.003 0.000 0.814 78 A HN 0.310 nan 8.150 nan 0.000 0.444 79 A N -0.113 122.773 122.820 0.109 0.000 1.902 79 A HA -0.162 4.272 4.320 0.190 0.000 0.217 79 A C 2.246 180.063 177.584 0.389 0.000 1.181 79 A CA 1.736 53.912 52.037 0.231 0.000 0.623 79 A CB -0.528 18.593 19.000 0.202 0.000 0.818 79 A HN 0.584 nan 8.150 nan 0.000 0.443 80 R N -0.460 120.241 120.500 0.335 0.000 2.080 80 R HA -0.221 4.233 4.340 0.190 0.000 0.236 80 R C 2.036 178.356 176.300 0.033 0.000 1.137 80 R CA 2.023 58.199 56.100 0.126 0.000 0.943 80 R CB -0.336 29.814 30.300 -0.250 0.000 0.846 80 R HN 0.417 nan 8.270 nan 0.000 0.431 81 E N 0.341 120.503 120.200 -0.063 0.000 2.085 81 E HA -0.131 4.333 4.350 0.190 0.000 0.194 81 E C 1.998 178.601 176.600 0.006 0.000 0.994 81 E CA 1.887 58.237 56.400 -0.082 0.000 0.801 81 E CB -0.151 29.482 29.700 -0.113 0.000 0.743 81 E HN 0.285 nan 8.360 nan 0.000 0.453 82 S N -0.218 115.503 115.700 0.034 0.000 2.382 82 S HA -0.179 4.405 4.470 0.190 0.000 0.228 82 S C 1.852 176.454 174.600 0.004 0.000 1.027 82 S CA 1.372 59.588 58.200 0.027 0.000 0.991 82 S CB -0.257 62.977 63.200 0.058 0.000 0.823 82 S HN 0.376 nan 8.310 nan 0.000 0.469 83 M N 0.285 119.899 119.600 0.023 0.000 2.064 83 M HA -0.102 4.492 4.480 0.190 0.000 0.260 83 M C 1.547 177.716 176.300 -0.219 0.000 1.073 83 M CA 1.780 56.999 55.300 -0.134 0.000 1.124 83 M CB -0.293 32.148 32.600 -0.264 0.000 1.326 83 M HN 0.256 nan 8.290 nan 0.000 0.410 84 F N 1.263 121.050 119.950 -0.271 0.000 2.171 84 F HA -0.183 4.459 4.527 0.192 0.000 0.300 84 F C 1.990 177.655 175.800 -0.225 0.000 1.090 84 F CA 1.265 59.109 58.000 -0.260 0.000 1.293 84 F CB -0.854 37.994 39.000 -0.253 0.000 1.013 84 F HN 0.323 nan 8.300 nan 0.000 0.486 85 N N -0.065 118.631 118.700 -0.007 0.000 2.521 85 N HA 0.043 4.897 4.740 0.190 0.000 0.188 85 N C 1.725 177.161 175.510 -0.124 0.000 1.146 85 N CA 1.062 54.073 53.050 -0.065 0.000 0.893 85 N CB -0.103 38.352 38.487 -0.053 0.000 0.975 85 N HN 0.369 nan 8.380 nan 0.000 0.451 86 G N 0.690 109.382 108.800 -0.180 0.000 2.159 86 G HA2 -0.284 3.790 3.960 0.190 0.000 0.256 86 G HA3 -0.284 3.790 3.960 0.190 0.000 0.256 86 G C -0.127 174.678 174.900 -0.158 0.000 0.977 86 G CA -0.102 44.858 45.100 -0.232 0.000 0.652 86 G HN 0.418 nan 8.290 nan 0.000 0.531 87 E N 0.071 120.210 120.200 -0.102 0.000 2.398 87 E HA 0.374 4.838 4.350 0.190 0.000 0.263 87 E C 0.244 176.819 176.600 -0.042 0.000 1.046 87 E CA -0.148 56.220 56.400 -0.054 0.000 0.908 87 E CB 0.348 30.033 29.700 -0.025 0.000 0.963 87 E HN 0.125 nan 8.360 nan 0.000 0.431 88 K N 2.718 123.115 120.400 -0.006 0.000 2.449 88 K HA 0.049 4.484 4.320 0.190 0.000 0.237 88 K C 0.861 177.491 176.600 0.050 0.000 1.265 88 K CA 0.092 56.395 56.287 0.026 0.000 1.193 88 K CB -0.662 31.869 32.500 0.051 0.000 1.515 88 K HN 0.463 nan 8.250 nan 0.000 0.259 89 I N -2.443 118.151 120.570 0.040 0.000 2.830 89 I HA -0.122 4.162 4.170 0.190 0.000 0.263 89 I C 0.552 176.758 176.117 0.149 0.000 1.230 89 I CA 0.655 62.010 61.300 0.091 0.000 1.480 89 I CB -0.074 37.991 38.000 0.108 0.000 1.095 89 I HN 0.321 nan 8.210 nan 0.000 0.455 90 N N 2.288 121.072 118.700 0.140 0.000 2.819 90 N HA -0.008 4.846 4.740 0.190 0.000 0.284 90 N C 1.448 177.078 175.510 0.201 0.000 1.196 90 N CA 0.405 53.592 53.050 0.228 0.000 1.114 90 N CB 0.432 39.051 38.487 0.219 0.000 1.437 90 N HN 0.471 nan 8.380 nan 0.000 0.518 91 S N 1.255 117.069 115.700 0.190 0.000 2.359 91 S HA -0.293 4.291 4.470 0.190 0.000 0.222 91 S C 2.127 176.839 174.600 0.185 0.000 1.038 91 S CA 2.044 60.340 58.200 0.160 0.000 1.051 91 S CB -1.241 62.040 63.200 0.134 0.000 0.944 91 S HN 0.694 nan 8.310 nan 0.000 0.433 92 T N 0.203 114.904 114.554 0.244 0.000 2.822 92 T HA -0.105 4.359 4.350 0.190 0.000 0.270 92 T C 1.405 176.333 174.700 0.381 0.000 1.064 92 T CA 1.608 63.895 62.100 0.311 0.000 1.131 92 T CB -0.569 68.606 68.868 0.511 0.000 0.858 92 T HN 0.688 nan 8.240 nan 0.000 0.483 93 E N 0.364 120.766 120.200 0.337 0.000 2.526 93 E HA 0.136 4.600 4.350 0.190 0.000 0.208 93 E C 0.060 176.778 176.600 0.197 0.000 0.997 93 E CA 0.044 56.618 56.400 0.290 0.000 0.961 93 E CB 0.242 30.070 29.700 0.213 0.000 1.030 93 E HN 0.426 nan 8.360 nan 0.000 0.483 94 D N 1.708 122.213 120.400 0.175 0.000 2.689 94 D HA -0.201 4.553 4.640 0.190 0.000 0.237 94 D C -0.774 175.604 176.300 0.129 0.000 1.148 94 D CA 0.882 54.962 54.000 0.133 0.000 0.656 94 D CB -0.694 40.174 40.800 0.114 0.000 1.050 94 D HN 0.148 nan 8.370 nan 0.000 0.426 95 R N -0.515 120.070 120.500 0.142 0.000 2.873 95 R HA 0.856 5.310 4.340 0.190 0.000 0.264 95 R C 0.061 176.435 176.300 0.123 0.000 1.026 95 R CA -0.474 55.718 56.100 0.153 0.000 1.002 95 R CB 1.496 31.902 30.300 0.177 0.000 1.174 95 R HN 0.125 nan 8.270 nan 0.000 0.488 96 A N 0.956 123.861 122.820 0.143 0.000 2.286 96 A HA 0.481 4.915 4.320 0.190 0.000 0.286 96 A C -0.462 177.152 177.584 0.050 0.000 1.097 96 A CA -0.457 51.602 52.037 0.036 0.000 0.821 96 A CB 0.896 19.858 19.000 -0.064 0.000 1.076 96 A HN 0.379 nan 8.150 nan 0.000 0.490 97 V N 2.355 122.181 119.914 -0.147 0.000 2.289 97 V HA 0.283 4.517 4.120 0.190 0.000 0.272 97 V C -0.451 175.418 176.094 -0.375 0.000 1.026 97 V CA 0.179 62.309 62.300 -0.283 0.000 0.807 97 V CB 0.317 31.679 31.823 -0.768 0.000 1.044 97 V HN 0.681 nan 8.190 nan 0.000 0.443 98 L N 5.035 126.171 121.223 -0.145 0.000 2.732 98 L HA 0.352 4.806 4.340 0.190 0.000 0.246 98 L C 1.233 178.086 176.870 -0.029 0.000 1.407 98 L CA -0.288 54.366 54.840 -0.310 0.000 0.861 98 L CB 0.193 41.841 42.059 -0.685 0.000 1.161 98 L HN 0.862 nan 8.230 nan 0.000 0.510 99 H N -1.998 117.081 119.070 0.015 0.000 2.535 99 H HA -0.013 4.656 4.556 0.188 0.000 0.273 99 H C 1.728 177.012 175.328 -0.073 0.000 0.983 99 H CA 0.834 56.954 56.048 0.120 0.000 1.238 99 H CB -0.243 29.630 29.762 0.184 0.000 1.412 99 H HN 0.292 nan 8.280 nan 0.000 0.562 100 V N -1.705 117.963 119.914 -0.410 0.000 2.809 100 V HA 0.098 4.332 4.120 0.190 0.000 0.256 100 V C 2.402 178.390 176.094 -0.176 0.000 1.080 100 V CA 0.962 63.056 62.300 -0.344 0.000 1.102 100 V CB -0.813 30.577 31.823 -0.721 0.000 0.705 100 V HN 0.556 nan 8.190 nan 0.000 0.475 101 A N 0.977 123.694 122.820 -0.172 0.000 1.929 101 A HA 0.109 4.543 4.320 0.190 0.000 0.216 101 A C 2.155 179.780 177.584 0.067 0.000 1.176 101 A CA 1.587 53.560 52.037 -0.107 0.000 0.628 101 A CB -0.567 18.258 19.000 -0.292 0.000 0.816 101 A HN 0.546 nan 8.150 nan 0.000 0.444 102 L N -0.595 120.758 121.223 0.216 0.000 2.187 102 L HA -0.172 4.282 4.340 0.190 0.000 0.213 102 L C 2.107 179.094 176.870 0.196 0.000 1.100 102 L CA 1.578 56.612 54.840 0.324 0.000 0.765 102 L CB -0.351 41.982 42.059 0.458 0.000 0.904 102 L HN 0.513 nan 8.230 nan 0.000 0.437 103 R N -1.230 119.311 120.500 0.069 0.000 2.509 103 R HA 0.125 4.579 4.340 0.190 0.000 0.300 103 R C 0.445 176.701 176.300 -0.074 0.000 0.985 103 R CA -0.214 55.879 56.100 -0.013 0.000 1.092 103 R CB -0.519 29.701 30.300 -0.133 0.000 1.237 103 R HN 0.004 nan 8.270 nan 0.000 0.546 104 N N 2.045 120.708 118.700 -0.063 0.000 2.671 104 N HA 0.010 4.864 4.740 0.190 0.000 0.274 104 N C 0.562 175.855 175.510 -0.361 0.000 1.188 104 N CA -0.199 52.749 53.050 -0.170 0.000 1.065 104 N CB 0.428 38.905 38.487 -0.017 0.000 1.415 104 N HN 0.042 nan 8.380 nan 0.000 0.511 105 R N 0.850 120.895 120.500 -0.758 0.000 2.120 105 R HA -0.029 4.425 4.340 0.190 0.000 0.234 105 R C 1.306 177.462 176.300 -0.241 0.000 1.123 105 R CA 0.720 56.576 56.100 -0.407 0.000 0.975 105 R CB -0.798 29.301 30.300 -0.336 0.000 0.866 105 R HN 0.431 nan 8.270 nan 0.000 0.446 106 S N 1.257 116.801 115.700 -0.259 0.000 2.442 106 S HA -0.065 4.519 4.470 0.190 0.000 0.236 106 S C 0.484 175.077 174.600 -0.013 0.000 1.007 106 S CA 0.505 58.701 58.200 -0.007 0.000 0.965 106 S CB -0.163 63.125 63.200 0.146 0.000 0.773 106 S HN 0.347 nan 8.310 nan 0.000 0.504 107 N N 0.633 119.308 118.700 -0.041 0.000 2.782 107 N HA -0.121 4.733 4.740 0.190 0.000 0.251 107 N C -0.823 174.679 175.510 -0.014 0.000 1.101 107 N CA 0.886 53.923 53.050 -0.022 0.000 0.764 107 N CB -2.014 36.468 38.487 -0.009 0.000 1.122 107 N HN 0.352 nan 8.380 nan 0.000 0.561 108 T N 2.808 117.362 114.554 -0.001 0.000 2.829 108 T HA 0.156 4.620 4.350 0.190 0.000 0.293 108 T C -1.851 172.830 174.700 -0.032 0.000 0.970 108 T CA -0.478 61.618 62.100 -0.008 0.000 1.168 108 T CB 1.005 69.877 68.868 0.007 0.000 0.911 108 T HN 0.112 nan 8.240 nan 0.000 0.535 109 P HA 0.160 nan 4.420 nan 0.000 0.265 109 P C -0.687 176.559 177.300 -0.089 0.000 1.187 109 P CA 0.090 63.151 63.100 -0.065 0.000 0.766 109 P CB 0.522 32.189 31.700 -0.055 0.000 0.820 110 I N 2.398 122.889 120.570 -0.132 0.000 2.468 110 I HA 0.212 4.496 4.170 0.190 0.000 0.285 110 I C -0.272 175.723 176.117 -0.203 0.000 1.039 110 I CA -1.089 60.103 61.300 -0.180 0.000 1.074 110 I CB 2.189 40.036 38.000 -0.255 0.000 1.228 110 I HN -0.012 nan 8.210 nan 0.000 0.436 111 V N 6.570 126.385 119.914 -0.166 0.000 2.394 111 V HA 0.312 4.546 4.120 0.190 0.000 0.282 111 V C 0.202 176.203 176.094 -0.155 0.000 1.031 111 V CA -0.746 61.467 62.300 -0.145 0.000 0.881 111 V CB 1.671 33.438 31.823 -0.094 0.000 0.982 111 V HN 0.533 nan 8.190 nan 0.000 0.451 112 V N 0.535 120.359 119.914 -0.150 0.000 2.235 112 V HA 0.623 4.857 4.120 0.190 0.000 0.266 112 V C -0.355 175.714 176.094 -0.042 0.000 1.055 112 V CA -0.533 61.698 62.300 -0.115 0.000 0.844 112 V CB 0.023 31.776 31.823 -0.117 0.000 1.097 112 V HN 0.881 nan 8.190 nan 0.000 0.453 113 D N 3.628 124.010 120.400 -0.030 0.000 2.786 113 D HA -0.046 4.708 4.640 0.190 0.000 0.243 113 D C 1.185 177.479 176.300 -0.011 0.000 1.084 113 D CA 1.763 55.759 54.000 -0.006 0.000 0.731 113 D CB -1.320 39.491 40.800 0.019 0.000 1.079 113 D HN 1.859 nan 8.370 nan 0.000 0.435 114 G N 0.231 109.017 108.800 -0.024 0.000 2.283 114 G HA2 -0.303 3.771 3.960 0.190 0.000 0.280 114 G HA3 -0.303 3.771 3.960 0.190 0.000 0.280 114 G C 0.185 175.070 174.900 -0.026 0.000 1.029 114 G CA 0.996 46.082 45.100 -0.024 0.000 0.840 114 G HN 0.613 nan 8.290 nan 0.000 0.505 115 K N 0.104 120.481 120.400 -0.039 0.000 2.581 115 K HA 0.471 4.905 4.320 0.190 0.000 0.249 115 K C -0.660 175.895 176.600 -0.074 0.000 0.966 115 K CA -0.770 55.492 56.287 -0.041 0.000 0.811 115 K CB 1.249 33.736 32.500 -0.022 0.000 1.223 115 K HN 0.065 nan 8.250 nan 0.000 0.438 116 D N 2.954 123.309 120.400 -0.073 0.000 2.458 116 D HA -0.000 4.754 4.640 0.190 0.000 0.243 116 D C 0.506 176.730 176.300 -0.125 0.000 1.146 116 D CA 0.097 54.037 54.000 -0.100 0.000 0.877 116 D CB 1.259 42.015 40.800 -0.073 0.000 1.176 116 D HN 0.270 nan 8.370 nan 0.000 0.461 117 V N 4.238 124.037 119.914 -0.191 0.000 2.649 117 V HA -0.155 4.079 4.120 0.190 0.000 0.248 117 V C 2.081 178.061 176.094 -0.189 0.000 1.054 117 V CA 0.824 62.979 62.300 -0.241 0.000 1.073 117 V CB -0.356 31.202 31.823 -0.442 0.000 0.699 117 V HN 0.657 nan 8.190 nan 0.000 0.463 118 M N -0.169 119.351 119.600 -0.132 0.000 2.089 118 M HA -0.147 4.447 4.480 0.190 0.000 0.257 118 M C 0.050 176.337 176.300 -0.021 0.000 1.071 118 M CA 2.165 57.427 55.300 -0.063 0.000 1.096 118 M CB -2.745 29.827 32.600 -0.045 0.000 1.330 118 M HN 0.248 nan 8.290 nan 0.000 0.403 119 P HA -0.197 nan 4.420 nan 0.000 0.216 119 P C 1.245 178.569 177.300 0.040 0.000 1.153 119 P CA 1.655 64.763 63.100 0.013 0.000 0.858 119 P CB -0.313 31.388 31.700 0.002 0.000 0.789 120 E N -0.899 119.295 120.200 -0.011 0.000 2.274 120 E HA -0.072 4.392 4.350 0.190 0.000 0.194 120 E C 1.661 178.343 176.600 0.136 0.000 0.996 120 E CA 0.803 57.232 56.400 0.048 0.000 0.840 120 E CB -0.932 28.713 29.700 -0.092 0.000 0.772 120 E HN 0.036 nan 8.360 nan 0.000 0.491 121 V N 2.242 122.169 119.914 0.022 0.000 2.323 121 V HA -0.205 4.029 4.120 0.190 0.000 0.244 121 V C 1.806 178.087 176.094 0.311 0.000 1.041 121 V CA 1.862 64.306 62.300 0.240 0.000 1.025 121 V CB -0.542 31.383 31.823 0.171 0.000 0.656 121 V HN 0.335 nan 8.190 nan 0.000 0.451 122 N N -0.166 118.653 118.700 0.199 0.000 2.331 122 N HA -0.104 4.750 4.740 0.190 0.000 0.180 122 N C 1.811 177.442 175.510 0.202 0.000 1.019 122 N CA 0.703 53.871 53.050 0.197 0.000 0.881 122 N CB -0.275 38.291 38.487 0.132 0.000 0.972 122 N HN 0.314 nan 8.380 nan 0.000 0.435 123 K N 1.255 121.773 120.400 0.196 0.000 2.009 123 K HA -0.049 4.385 4.320 0.190 0.000 0.210 123 K C 1.899 178.627 176.600 0.213 0.000 1.049 123 K CA 0.824 57.218 56.287 0.178 0.000 0.929 123 K CB -0.452 32.155 32.500 0.178 0.000 0.714 123 K HN -0.027 nan 8.250 nan 0.000 0.440 124 V N 1.876 121.974 119.914 0.306 0.000 2.343 124 V HA -0.237 3.997 4.120 0.190 0.000 0.247 124 V C 2.564 178.849 176.094 0.319 0.000 1.051 124 V CA 1.390 63.879 62.300 0.315 0.000 1.036 124 V CB -0.378 31.679 31.823 0.390 0.000 0.654 124 V HN 0.253 nan 8.190 nan 0.000 0.451 125 L N -0.177 121.261 121.223 0.358 0.000 2.012 125 L HA -0.249 4.205 4.340 0.190 0.000 0.210 125 L C 2.354 179.381 176.870 0.263 0.000 1.073 125 L CA 1.953 57.056 54.840 0.439 0.000 0.748 125 L CB -0.675 41.667 42.059 0.471 0.000 0.891 125 L HN 0.357 nan 8.230 nan 0.000 0.431 126 D N -0.261 120.239 120.400 0.166 0.000 2.104 126 D HA -0.220 4.534 4.640 0.190 0.000 0.194 126 D C 2.151 178.449 176.300 -0.003 0.000 0.994 126 D CA 1.166 55.187 54.000 0.036 0.000 0.830 126 D CB -0.026 40.816 40.800 0.070 0.000 0.959 126 D HN 0.117 nan 8.370 nan 0.000 0.452 127 K N -0.292 120.167 120.400 0.097 0.000 2.147 127 K HA -0.084 4.350 4.320 0.190 0.000 0.205 127 K C 1.987 178.745 176.600 0.264 0.000 1.049 127 K CA 0.805 57.176 56.287 0.140 0.000 0.936 127 K CB 0.012 32.577 32.500 0.109 0.000 0.722 127 K HN 0.138 nan 8.250 nan 0.000 0.446 128 M N 0.184 119.913 119.600 0.215 0.000 2.132 128 M HA -0.153 4.442 4.480 0.190 0.000 0.263 128 M C 2.278 178.486 176.300 -0.153 0.000 1.065 128 M CA 1.525 56.898 55.300 0.122 0.000 1.122 128 M CB -0.152 32.549 32.600 0.169 0.000 1.365 128 M HN 0.039 nan 8.290 nan 0.000 0.411 129 K N 0.616 120.602 120.400 -0.691 0.000 2.057 129 K HA -0.127 4.307 4.320 0.190 0.000 0.207 129 K C 1.937 178.353 176.600 -0.306 0.000 1.049 129 K CA 1.454 57.172 56.287 -0.949 0.000 0.931 129 K CB -0.078 31.661 32.500 -1.270 0.000 0.714 129 K HN 0.268 nan 8.250 nan 0.000 0.440 130 A N 0.600 123.339 122.820 -0.135 0.000 1.877 130 A HA -0.172 4.262 4.320 0.190 0.000 0.216 130 A C 2.014 179.649 177.584 0.085 0.000 1.186 130 A CA 1.433 53.472 52.037 0.004 0.000 0.620 130 A CB -0.811 18.226 19.000 0.062 0.000 0.822 130 A HN 0.512 nan 8.150 nan 0.000 0.443 131 F N -0.021 119.933 119.950 0.007 0.000 2.146 131 F HA -0.167 4.473 4.527 0.189 0.000 0.298 131 F C 2.535 178.267 175.800 -0.114 0.000 1.096 131 F CA 1.166 59.164 58.000 -0.005 0.000 1.275 131 F CB -0.839 38.227 39.000 0.110 0.000 1.008 131 F HN 0.364 nan 8.300 nan 0.000 0.480 132 C N 0.902 120.137 119.300 -0.109 0.000 2.393 132 C HA -0.239 4.335 4.460 0.190 0.000 0.276 132 C C 2.914 177.780 174.990 -0.206 0.000 1.215 132 C CA 1.731 60.636 59.018 -0.188 0.000 1.743 132 C CB -1.257 26.455 27.740 -0.047 0.000 2.044 132 C HN 0.563 nan 8.230 nan 0.000 0.464 133 Q N 0.270 119.992 119.800 -0.129 0.000 2.045 133 Q HA -0.169 4.285 4.340 0.190 0.000 0.206 133 Q C 2.438 178.382 176.000 -0.092 0.000 0.991 133 Q CA 1.713 57.467 55.803 -0.083 0.000 0.851 133 Q CB -0.538 28.172 28.738 -0.046 0.000 0.911 133 Q HN 0.701 nan 8.270 nan 0.000 0.418 134 R N -0.371 120.067 120.500 -0.105 0.000 2.193 134 R HA -0.066 4.388 4.340 0.190 0.000 0.229 134 R C 2.179 178.428 176.300 -0.086 0.000 1.110 134 R CA 0.897 56.978 56.100 -0.031 0.000 0.988 134 R CB -0.024 30.346 30.300 0.116 0.000 0.871 134 R HN 0.132 nan 8.270 nan 0.000 0.458 135 V N 0.330 120.037 119.914 -0.345 0.000 2.436 135 V HA -0.081 4.153 4.120 0.190 0.000 0.240 135 V C 2.298 178.288 176.094 -0.174 0.000 1.040 135 V CA 0.751 62.835 62.300 -0.359 0.000 1.052 135 V CB -0.331 31.065 31.823 -0.712 0.000 0.707 135 V HN 0.155 nan 8.190 nan 0.000 0.469 136 R N 0.554 120.954 120.500 -0.167 0.000 2.159 136 R HA -0.152 4.302 4.340 0.190 0.000 0.252 136 R C 1.230 177.505 176.300 -0.042 0.000 1.144 136 R CA 1.824 57.873 56.100 -0.083 0.000 0.961 136 R CB -0.569 29.695 30.300 -0.061 0.000 0.877 136 R HN 0.455 nan 8.270 nan 0.000 0.444 137 S N -0.286 115.394 115.700 -0.032 0.000 2.745 137 S HA 0.454 5.038 4.470 0.190 0.000 0.283 137 S C 0.079 174.683 174.600 0.007 0.000 1.170 137 S CA 0.267 58.462 58.200 -0.007 0.000 1.119 137 S CB 0.839 64.037 63.200 -0.003 0.000 1.035 137 S HN 0.658 nan 8.310 nan 0.000 0.483 138 G N 4.198 113.008 108.800 0.018 0.000 2.546 138 G HA2 -0.304 3.770 3.960 0.190 0.000 0.346 138 G HA3 -0.304 3.770 3.960 0.190 0.000 0.346 138 G C 0.282 175.211 174.900 0.049 0.000 1.334 138 G CA 1.187 46.306 45.100 0.032 0.000 0.925 138 G HN 1.400 nan 8.290 nan 0.000 0.537 139 D N -3.292 117.132 120.400 0.040 0.000 2.758 139 D HA -0.165 4.589 4.640 0.190 0.000 0.191 139 D C 0.397 176.746 176.300 0.082 0.000 1.036 139 D CA 2.621 56.647 54.000 0.043 0.000 1.030 139 D CB -1.287 39.541 40.800 0.046 0.000 1.109 139 D HN 0.958 nan 8.370 nan 0.000 0.430 140 W N 1.730 122.987 121.300 -0.072 0.000 2.509 140 W HA 0.443 5.217 4.660 0.191 0.000 0.351 140 W C -0.086 176.400 176.519 -0.055 0.000 1.107 140 W CA -0.572 56.727 57.345 -0.078 0.000 1.264 140 W CB 0.785 30.155 29.460 -0.150 0.000 1.312 140 W HN -0.106 nan 8.180 nan 0.000 0.608 141 K N 3.271 123.047 120.400 -1.041 0.000 2.219 141 K HA 0.317 4.751 4.320 0.190 0.000 0.280 141 K C 0.067 176.453 176.600 -0.357 0.000 1.104 141 K CA -0.404 55.515 56.287 -0.612 0.000 0.925 141 K CB 0.177 32.292 32.500 -0.642 0.000 1.261 141 K HN 0.520 nan 8.250 nan 0.000 0.445 142 G N 3.442 112.167 108.800 -0.125 0.000 2.351 142 G HA2 0.111 4.186 3.960 0.190 0.000 0.287 142 G HA3 0.111 4.186 3.960 0.190 0.000 0.287 142 G C 0.727 175.683 174.900 0.094 0.000 1.159 142 G CA -0.820 44.298 45.100 0.030 0.000 0.929 142 G HN 0.700 nan 8.290 nan 0.000 0.435 143 Y N 1.473 121.964 120.300 0.317 0.000 2.316 143 Y HA -0.297 4.367 4.550 0.190 0.000 0.279 143 Y C 2.208 178.198 175.900 0.149 0.000 1.217 143 Y CA 1.945 60.189 58.100 0.240 0.000 1.273 143 Y CB -0.528 38.147 38.460 0.358 0.000 0.970 143 Y HN 0.419 nan 8.280 nan 0.000 0.553 144 T N -0.834 113.377 114.554 -0.572 0.000 2.978 144 T HA 0.263 4.728 4.350 0.190 0.000 0.262 144 T C 1.546 176.143 174.700 -0.171 0.000 1.063 144 T CA 1.419 63.240 62.100 -0.465 0.000 1.140 144 T CB -0.901 67.655 68.868 -0.520 0.000 0.886 144 T HN 0.981 nan 8.240 nan 0.000 0.470 145 G N 0.900 109.635 108.800 -0.109 0.000 2.143 145 G HA2 -0.121 3.953 3.960 0.190 0.000 0.175 145 G HA3 -0.121 3.953 3.960 0.190 0.000 0.175 145 G C -0.159 174.715 174.900 -0.043 0.000 1.004 145 G CA 0.121 45.184 45.100 -0.063 0.000 0.671 145 G HN 0.634 nan 8.290 nan 0.000 0.512 146 K N 1.626 122.009 120.400 -0.028 0.000 2.203 146 K HA 0.733 5.167 4.320 0.190 0.000 0.251 146 K C 1.041 177.665 176.600 0.041 0.000 0.944 146 K CA 0.105 56.394 56.287 0.003 0.000 0.829 146 K CB 0.945 33.447 32.500 0.004 0.000 1.125 146 K HN 0.489 nan 8.250 nan 0.000 0.430 147 T N 0.713 115.293 114.554 0.044 0.000 2.908 147 T HA 0.153 4.617 4.350 0.190 0.000 0.325 147 T C 0.710 175.464 174.700 0.091 0.000 1.092 147 T CA -0.198 61.943 62.100 0.068 0.000 1.125 147 T CB -0.211 68.684 68.868 0.046 0.000 1.016 147 T HN 0.495 nan 8.240 nan 0.000 0.550 148 I N 0.753 121.386 120.570 0.105 0.000 2.342 148 I HA 0.442 4.726 4.170 0.190 0.000 0.291 148 I C 1.158 177.309 176.117 0.056 0.000 1.010 148 I CA -0.266 61.093 61.300 0.098 0.000 1.308 148 I CB 1.193 39.248 38.000 0.092 0.000 1.400 148 I HN 0.847 nan 8.210 nan 0.000 0.488 149 T N 0.898 115.494 114.554 0.070 0.000 3.010 149 T HA 0.246 4.710 4.350 0.190 0.000 0.252 149 T C 0.150 174.899 174.700 0.082 0.000 1.047 149 T CA 0.406 62.549 62.100 0.071 0.000 1.140 149 T CB -0.485 68.436 68.868 0.089 0.000 0.885 149 T HN 0.680 nan 8.240 nan 0.000 0.464 150 D N 0.313 120.756 120.400 0.072 0.000 2.619 150 D HA 0.635 5.389 4.640 0.190 0.000 0.241 150 D C -1.470 174.800 176.300 -0.051 0.000 1.087 150 D CA -0.501 53.555 54.000 0.094 0.000 0.851 150 D CB 2.568 43.467 40.800 0.165 0.000 1.474 150 D HN 0.032 nan 8.370 nan 0.000 0.478 151 V N 2.602 122.491 119.914 -0.041 0.000 2.384 151 V HA 0.446 4.680 4.120 0.190 0.000 0.287 151 V C -0.629 175.322 176.094 -0.238 0.000 1.020 151 V CA -0.650 61.538 62.300 -0.188 0.000 0.850 151 V CB 1.242 32.960 31.823 -0.176 0.000 0.987 151 V HN 0.420 nan 8.190 nan 0.000 0.436 152 I N 5.017 125.321 120.570 -0.443 0.000 2.382 152 I HA 0.349 4.634 4.170 0.190 0.000 0.285 152 I C 0.245 176.169 176.117 -0.321 0.000 1.007 152 I CA -0.047 60.996 61.300 -0.427 0.000 1.142 152 I CB 1.323 38.926 38.000 -0.663 0.000 1.289 152 I HN 0.508 nan 8.210 nan 0.000 0.453 153 N N 7.551 126.011 118.700 -0.400 0.000 2.444 153 N HA 0.402 5.256 4.740 0.190 0.000 0.271 153 N C -1.048 174.376 175.510 -0.143 0.000 1.069 153 N CA -0.180 52.684 53.050 -0.310 0.000 0.965 153 N CB 1.019 39.193 38.487 -0.522 0.000 1.092 153 N HN 0.479 nan 8.380 nan 0.000 0.476 154 I N 2.757 123.302 120.570 -0.042 0.000 2.420 154 I HA 0.456 4.740 4.170 0.190 0.000 0.282 154 I C 0.508 176.616 176.117 -0.014 0.000 1.019 154 I CA -0.583 60.712 61.300 -0.009 0.000 1.130 154 I CB 1.553 39.571 38.000 0.030 0.000 1.262 154 I HN 0.528 nan 8.210 nan 0.000 0.454 155 G N 5.999 114.803 108.800 0.007 0.000 2.523 155 G HA2 0.646 4.720 3.960 0.190 0.000 0.291 155 G HA3 0.646 4.720 3.960 0.190 0.000 0.291 155 G C -2.079 172.841 174.900 0.034 0.000 1.450 155 G CA -0.440 44.666 45.100 0.009 0.000 0.790 155 G HN 0.441 nan 8.290 nan 0.000 0.496 156 I N -0.338 120.245 120.570 0.022 0.000 2.934 156 I HA 0.637 4.921 4.170 0.190 0.000 0.306 156 I C 1.111 177.233 176.117 0.009 0.000 1.110 156 I CA 0.717 62.032 61.300 0.025 0.000 1.019 156 I CB 2.017 40.026 38.000 0.015 0.000 1.227 156 I HN 1.713 nan 8.210 nan 0.000 0.434 157 G N 3.706 112.503 108.800 -0.005 0.000 2.629 157 G HA2 -0.356 3.718 3.960 0.190 0.000 0.313 157 G HA3 -0.356 3.718 3.960 0.190 0.000 0.313 157 G C 0.927 175.801 174.900 -0.044 0.000 1.217 157 G CA 0.546 45.625 45.100 -0.035 0.000 0.994 157 G HN 1.252 nan 8.290 nan 0.000 0.549 158 G N -0.580 108.196 108.800 -0.039 0.000 2.448 158 G HA2 0.131 4.205 3.960 0.190 0.000 0.219 158 G HA3 0.131 4.205 3.960 0.190 0.000 0.219 158 G C 1.619 176.513 174.900 -0.009 0.000 1.127 158 G CA 1.824 46.902 45.100 -0.035 0.000 0.766 158 G HN 1.230 nan 8.290 nan 0.000 0.552 159 S N -0.300 115.409 115.700 0.016 0.000 2.685 159 S HA 0.257 4.841 4.470 0.190 0.000 0.240 159 S C 0.721 175.342 174.600 0.034 0.000 0.967 159 S CA 0.532 58.743 58.200 0.019 0.000 1.009 159 S CB 0.149 63.381 63.200 0.053 0.000 0.776 159 S HN 0.636 nan 8.310 nan 0.000 0.467 160 D N -0.653 119.768 120.400 0.036 0.000 2.410 160 D HA 0.084 4.839 4.640 0.190 0.000 0.218 160 D C 1.447 177.763 176.300 0.027 0.000 1.359 160 D CA -0.291 53.761 54.000 0.087 0.000 1.348 160 D CB -0.602 40.252 40.800 0.090 0.000 1.797 160 D HN 0.070 nan 8.370 nan 0.000 0.409 161 L N 1.520 122.736 121.223 -0.011 0.000 2.013 161 L HA 0.100 4.554 4.340 0.190 0.000 0.212 161 L C 2.239 179.105 176.870 -0.006 0.000 1.073 161 L CA 2.647 57.474 54.840 -0.022 0.000 0.753 161 L CB -1.499 40.541 42.059 -0.031 0.000 0.890 161 L HN 0.385 nan 8.230 nan 0.000 0.432 162 G N -0.198 108.634 108.800 0.054 0.000 2.480 162 G HA2 -0.226 3.848 3.960 0.190 0.000 0.216 162 G HA3 -0.226 3.848 3.960 0.190 0.000 0.216 162 G C -0.630 174.099 174.900 -0.284 0.000 1.200 162 G CA 0.817 45.821 45.100 -0.160 0.000 0.782 162 G HN 0.335 nan 8.290 nan 0.000 0.554 163 P HA -0.078 nan 4.420 nan 0.000 0.215 163 P C 2.104 179.262 177.300 -0.237 0.000 1.153 163 P CA 0.640 63.715 63.100 -0.042 0.000 0.853 163 P CB -0.113 31.721 31.700 0.222 0.000 0.788 164 L N -1.607 119.250 121.223 -0.611 0.000 1.994 164 L HA -0.167 4.287 4.340 0.190 0.000 0.208 164 L C 2.351 178.864 176.870 -0.595 0.000 1.071 164 L CA 1.792 55.914 54.840 -1.197 0.000 0.745 164 L CB -0.664 40.806 42.059 -0.982 0.000 0.892 164 L HN -0.049 nan 8.230 nan 0.000 0.431 165 M N -0.424 118.931 119.600 -0.409 0.000 2.065 165 M HA -0.194 4.400 4.480 0.190 0.000 0.259 165 M C 2.206 178.343 176.300 -0.271 0.000 1.069 165 M CA 2.237 57.345 55.300 -0.321 0.000 1.110 165 M CB -0.649 31.757 32.600 -0.324 0.000 1.328 165 M HN 0.236 nan 8.290 nan 0.000 0.405 166 V N 0.100 119.830 119.914 -0.306 0.000 2.343 166 V HA -0.259 3.975 4.120 0.190 0.000 0.247 166 V C 2.374 178.394 176.094 -0.123 0.000 1.051 166 V CA 2.248 64.411 62.300 -0.228 0.000 1.036 166 V CB -1.388 30.270 31.823 -0.274 0.000 0.654 166 V HN 0.530 nan 8.190 nan 0.000 0.451 167 T N -0.759 113.731 114.554 -0.106 0.000 2.867 167 T HA -0.140 4.324 4.350 0.190 0.000 0.268 167 T C 1.906 176.624 174.700 0.030 0.000 1.057 167 T CA 1.191 63.306 62.100 0.025 0.000 1.136 167 T CB -0.186 68.703 68.868 0.035 0.000 0.874 167 T HN 0.455 nan 8.240 nan 0.000 0.466 168 E N 1.065 121.228 120.200 -0.062 0.000 2.107 168 E HA 0.060 4.524 4.350 0.190 0.000 0.191 168 E C 2.454 179.098 176.600 0.073 0.000 0.982 168 E CA 0.876 57.297 56.400 0.033 0.000 0.809 168 E CB -0.306 29.367 29.700 -0.045 0.000 0.756 168 E HN 0.484 nan 8.360 nan 0.000 0.459 169 A N 0.550 123.363 122.820 -0.010 0.000 2.014 169 A HA -0.016 4.418 4.320 0.190 0.000 0.218 169 A C 1.846 179.351 177.584 -0.132 0.000 1.163 169 A CA 0.640 52.670 52.037 -0.011 0.000 0.652 169 A CB -0.127 18.856 19.000 -0.028 0.000 0.808 169 A HN 0.147 nan 8.150 nan 0.000 0.449 170 L N -1.146 120.020 121.223 -0.097 0.000 3.062 170 L HA 0.202 4.656 4.340 0.190 0.000 0.255 170 L C 1.445 178.306 176.870 -0.016 0.000 1.274 170 L CA -0.296 54.535 54.840 -0.016 0.000 1.047 170 L CB 0.330 42.379 42.059 -0.017 0.000 1.402 170 L HN 0.080 nan 8.230 nan 0.000 0.550 171 K N 1.538 121.801 120.400 -0.228 0.000 2.113 171 K HA -0.132 4.302 4.320 0.190 0.000 0.208 171 K C -0.777 175.686 176.600 -0.228 0.000 1.047 171 K CA 1.670 57.865 56.287 -0.153 0.000 0.928 171 K CB -0.858 31.620 32.500 -0.037 0.000 0.716 171 K HN 0.142 nan 8.250 nan 0.000 0.446 172 P HA -0.109 nan 4.420 nan 0.000 0.231 172 P C -0.237 176.673 177.300 -0.650 0.000 1.158 172 P CA 1.068 63.871 63.100 -0.495 0.000 0.763 172 P CB 0.046 31.347 31.700 -0.666 0.000 0.805 173 Y N -2.487 117.696 120.300 -0.196 0.000 2.636 173 Y HA 0.241 4.906 4.550 0.191 0.000 0.260 173 Y C 2.014 177.781 175.900 -0.221 0.000 1.177 173 Y CA -0.057 57.944 58.100 -0.164 0.000 1.209 173 Y CB -0.491 37.889 38.460 -0.134 0.000 1.166 173 Y HN -0.158 nan 8.280 nan 0.000 0.531 174 S N 0.230 115.793 115.700 -0.228 0.000 2.383 174 S HA -0.229 4.355 4.470 0.190 0.000 0.229 174 S C 1.487 175.945 174.600 -0.236 0.000 1.030 174 S CA 1.253 59.190 58.200 -0.438 0.000 1.002 174 S CB -0.683 62.288 63.200 -0.381 0.000 0.829 174 S HN 0.685 nan 8.310 nan 0.000 0.467 175 S N 0.572 116.192 115.700 -0.134 0.000 3.237 175 S HA -0.125 4.459 4.470 0.190 0.000 0.329 175 S C 0.997 175.570 174.600 -0.045 0.000 0.881 175 S CA 0.857 59.014 58.200 -0.072 0.000 1.297 175 S CB -2.244 60.932 63.200 -0.040 0.000 0.866 175 S HN 1.531 nan 8.310 nan 0.000 0.473 176 G N -0.677 108.100 108.800 -0.038 0.000 2.175 176 G HA2 0.035 4.110 3.960 0.190 0.000 0.244 176 G HA3 0.035 4.110 3.960 0.190 0.000 0.244 176 G C 0.681 175.574 174.900 -0.013 0.000 0.982 176 G CA 0.066 45.156 45.100 -0.018 0.000 0.641 176 G HN 1.932 nan 8.290 nan 0.000 0.527 177 G N 0.378 109.164 108.800 -0.024 0.000 2.504 177 G HA2 0.704 4.778 3.960 0.190 0.000 0.288 177 G HA3 0.704 4.778 3.960 0.190 0.000 0.288 177 G C -1.286 173.645 174.900 0.051 0.000 1.182 177 G CA -0.347 44.757 45.100 0.007 0.000 0.894 177 G HN 0.308 nan 8.290 nan 0.000 0.521 178 P HA 0.292 nan 4.420 nan 0.000 0.277 178 P C -0.517 176.847 177.300 0.107 0.000 1.271 178 P CA -0.646 62.492 63.100 0.065 0.000 0.795 178 P CB 1.207 32.921 31.700 0.023 0.000 1.101 179 R N -0.145 120.401 120.500 0.076 0.000 2.340 179 R HA 0.373 4.827 4.340 0.190 0.000 0.300 179 R C -0.071 176.193 176.300 -0.060 0.000 1.069 179 R CA -0.651 55.448 56.100 -0.001 0.000 0.984 179 R CB 0.559 30.861 30.300 0.003 0.000 1.003 179 R HN 0.339 nan 8.270 nan 0.000 0.459 180 V N 0.164 119.915 119.914 -0.270 0.000 2.513 180 V HA 0.639 4.873 4.120 0.190 0.000 0.299 180 V C -1.021 174.889 176.094 -0.307 0.000 1.035 180 V CA -1.022 61.116 62.300 -0.271 0.000 0.889 180 V CB 1.054 32.638 31.823 -0.400 0.000 0.988 180 V HN 0.653 nan 8.190 nan 0.000 0.440 181 W N 2.975 124.074 121.300 -0.334 0.000 2.736 181 W HA 0.856 5.631 4.660 0.191 0.000 0.355 181 W C -1.143 175.139 176.519 -0.394 0.000 1.102 181 W CA -1.063 56.177 57.345 -0.174 0.000 1.164 181 W CB 1.642 30.992 29.460 -0.183 0.000 1.422 181 W HN 0.491 nan 8.180 nan 0.000 0.572 182 F N 1.432 121.443 119.950 0.101 0.000 2.612 182 F HA 0.502 5.143 4.527 0.190 0.000 0.332 182 F C -0.506 175.239 175.800 -0.092 0.000 1.167 182 F CA -1.158 56.844 58.000 0.003 0.000 0.970 182 F CB 1.073 40.073 39.000 -0.001 0.000 1.234 182 F HN -0.175 nan 8.300 nan 0.000 0.453 183 V N 2.977 122.853 119.914 -0.063 0.000 2.398 183 V HA 0.505 4.739 4.120 0.190 0.000 0.286 183 V C 0.181 176.221 176.094 -0.090 0.000 1.026 183 V CA 0.052 62.144 62.300 -0.347 0.000 0.868 183 V CB 1.482 33.142 31.823 -0.272 0.000 0.982 183 V HN 0.921 nan 8.190 nan 0.000 0.443 184 S N 2.907 118.638 115.700 0.052 0.000 3.448 184 S HA 0.144 4.728 4.470 0.190 0.000 0.254 184 S C 0.717 175.437 174.600 0.201 0.000 1.102 184 S CA -0.212 58.085 58.200 0.163 0.000 0.797 184 S CB -0.229 63.084 63.200 0.188 0.000 0.891 184 S HN 0.545 nan 8.310 nan 0.000 0.474 185 N N 1.685 120.605 118.700 0.366 0.000 2.353 185 N HA 0.077 4.931 4.740 0.190 0.000 0.248 185 N C 0.688 176.282 175.510 0.140 0.000 1.240 185 N CA 0.053 53.213 53.050 0.183 0.000 0.862 185 N CB 0.639 39.163 38.487 0.062 0.000 1.086 185 N HN 0.370 nan 8.380 nan 0.000 0.453 186 I N 1.715 122.325 120.570 0.066 0.000 2.546 186 I HA -0.065 4.219 4.170 0.190 0.000 0.255 186 I C 0.273 176.419 176.117 0.048 0.000 1.163 186 I CA 0.490 61.816 61.300 0.043 0.000 1.457 186 I CB -0.524 37.488 38.000 0.020 0.000 1.092 186 I HN 0.533 nan 8.210 nan 0.000 0.434 187 D N 0.736 121.164 120.400 0.048 0.000 2.479 187 D HA -0.022 4.732 4.640 0.190 0.000 0.257 187 D C 1.652 177.990 176.300 0.064 0.000 1.230 187 D CA 0.861 54.885 54.000 0.039 0.000 0.912 187 D CB 0.728 41.536 40.800 0.014 0.000 1.130 187 D HN 0.351 nan 8.370 nan 0.000 0.515 188 G N 3.175 112.002 108.800 0.045 0.000 2.517 188 G HA2 -0.357 3.717 3.960 0.190 0.000 0.222 188 G HA3 -0.357 3.717 3.960 0.190 0.000 0.222 188 G C 1.476 176.408 174.900 0.053 0.000 1.109 188 G CA 1.567 46.693 45.100 0.043 0.000 0.746 188 G HN 0.643 nan 8.290 nan 0.000 0.576 189 T N -2.641 111.947 114.554 0.058 0.000 2.833 189 T HA -0.155 4.309 4.350 0.190 0.000 0.269 189 T C 1.890 176.661 174.700 0.118 0.000 1.054 189 T CA 1.597 63.735 62.100 0.063 0.000 1.135 189 T CB -0.577 68.318 68.868 0.044 0.000 0.869 189 T HN 0.585 nan 8.240 nan 0.000 0.466 190 H N 0.262 119.338 119.070 0.011 0.000 2.293 190 H HA 0.088 4.758 4.556 0.190 0.000 0.300 190 H C 2.295 177.624 175.328 0.002 0.000 1.082 190 H CA 1.390 57.450 56.048 0.020 0.000 1.308 190 H CB -0.093 29.686 29.762 0.028 0.000 1.375 190 H HN 0.335 nan 8.280 nan 0.000 0.495 191 I N 0.265 120.854 120.570 0.031 0.000 2.406 191 I HA -0.155 4.130 4.170 0.190 0.000 0.249 191 I C 2.516 178.555 176.117 -0.131 0.000 1.122 191 I CA 0.936 62.175 61.300 -0.101 0.000 1.431 191 I CB -0.255 37.693 38.000 -0.088 0.000 1.087 191 I HN 0.326 nan 8.210 nan 0.000 0.424 192 A N 0.941 123.721 122.820 -0.065 0.000 1.883 192 A HA -0.225 4.209 4.320 0.190 0.000 0.217 192 A C 2.113 179.649 177.584 -0.080 0.000 1.186 192 A CA 1.547 53.539 52.037 -0.076 0.000 0.624 192 A CB -0.445 18.546 19.000 -0.016 0.000 0.822 192 A HN 0.290 nan 8.150 nan 0.000 0.444 193 K N -0.359 120.030 120.400 -0.019 0.000 2.504 193 K HA 0.002 4.436 4.320 0.190 0.000 0.195 193 K C 1.536 178.113 176.600 -0.038 0.000 1.036 193 K CA 1.262 57.553 56.287 0.008 0.000 0.984 193 K CB -0.440 32.106 32.500 0.076 0.000 0.788 193 K HN 0.541 nan 8.250 nan 0.000 0.488 194 T N 0.886 115.354 114.554 -0.144 0.000 3.021 194 T HA 0.040 4.505 4.350 0.190 0.000 0.245 194 T C 1.598 175.959 174.700 -0.565 0.000 1.028 194 T CA 0.121 62.014 62.100 -0.344 0.000 1.139 194 T CB 0.085 68.767 68.868 -0.309 0.000 0.884 194 T HN -0.056 nan 8.240 nan 0.000 0.457 195 L N 1.655 122.562 121.223 -0.527 0.000 2.275 195 L HA 0.211 4.665 4.340 0.190 0.000 0.215 195 L C 2.594 179.226 176.870 -0.396 0.000 1.119 195 L CA 0.803 55.172 54.840 -0.785 0.000 0.790 195 L CB -1.031 40.331 42.059 -1.161 0.000 0.919 195 L HN 0.230 nan 8.230 nan 0.000 0.443 196 A N -2.104 120.588 122.820 -0.214 0.000 2.067 196 A HA -0.156 4.278 4.320 0.190 0.000 0.219 196 A C 2.161 179.733 177.584 -0.020 0.000 1.158 196 A CA 1.500 53.510 52.037 -0.044 0.000 0.661 196 A CB -0.796 18.195 19.000 -0.015 0.000 0.801 196 A HN 0.520 nan 8.150 nan 0.000 0.452 197 C N -0.801 118.428 119.300 -0.119 0.000 2.926 197 C HA 0.460 5.034 4.460 0.190 0.000 0.272 197 C C 0.886 175.830 174.990 -0.078 0.000 1.249 197 C CA -0.714 58.271 59.018 -0.055 0.000 1.691 197 C CB -1.532 26.211 27.740 0.006 0.000 1.983 197 C HN 0.449 nan 8.230 nan 0.000 0.615 198 L N 1.556 122.691 121.223 -0.147 0.000 2.416 198 L HA 0.401 4.855 4.340 0.190 0.000 0.262 198 L C 0.082 177.106 176.870 0.257 0.000 1.093 198 L CA -0.026 54.797 54.840 -0.030 0.000 0.801 198 L CB 0.352 42.297 42.059 -0.189 0.000 1.191 198 L HN 0.166 nan 8.230 nan 0.000 0.459 199 N N 0.786 119.640 118.700 0.255 0.000 2.483 199 N HA 0.269 5.123 4.740 0.190 0.000 0.267 199 N C -2.260 173.417 175.510 0.279 0.000 0.998 199 N CA -1.832 51.361 53.050 0.237 0.000 0.918 199 N CB 2.371 40.943 38.487 0.141 0.000 1.215 199 N HN 0.172 nan 8.380 nan 0.000 0.500 200 P HA -0.256 nan 4.420 nan 0.000 0.214 200 P C 0.867 178.324 177.300 0.261 0.000 1.164 200 P CA 2.080 65.275 63.100 0.159 0.000 0.942 200 P CB 0.080 31.692 31.700 -0.146 0.000 0.791 201 E N -0.214 120.131 120.200 0.241 0.000 2.333 201 E HA -0.172 4.292 4.350 0.190 0.000 0.200 201 E C 1.111 177.898 176.600 0.313 0.000 1.010 201 E CA 1.688 58.188 56.400 0.166 0.000 0.841 201 E CB -0.801 28.769 29.700 -0.218 0.000 0.757 201 E HN 0.350 nan 8.360 nan 0.000 0.508 202 S N -0.628 115.228 115.700 0.259 0.000 2.603 202 S HA 0.215 4.799 4.470 0.190 0.000 0.232 202 S C 0.214 174.942 174.600 0.214 0.000 1.016 202 S CA -0.735 57.600 58.200 0.225 0.000 0.976 202 S CB 0.754 64.034 63.200 0.134 0.000 0.921 202 S HN 0.034 nan 8.310 nan 0.000 0.516 203 S N 2.287 118.140 115.700 0.255 0.000 2.462 203 S HA 0.666 5.250 4.470 0.190 0.000 0.294 203 S C -0.906 173.755 174.600 0.102 0.000 1.144 203 S CA -0.615 57.633 58.200 0.080 0.000 1.088 203 S CB 1.462 64.674 63.200 0.019 0.000 1.009 203 S HN 0.477 nan 8.310 nan 0.000 0.484 204 L N 3.982 125.121 121.223 -0.140 0.000 2.305 204 L HA 0.647 5.101 4.340 0.190 0.000 0.284 204 L C -1.622 175.007 176.870 -0.403 0.000 1.013 204 L CA -0.346 54.415 54.840 -0.133 0.000 0.819 204 L CB 0.160 42.158 42.059 -0.101 0.000 1.227 204 L HN 0.490 nan 8.230 nan 0.000 0.417 205 F N 5.596 125.335 119.950 -0.351 0.000 2.404 205 F HA 0.547 5.189 4.527 0.190 0.000 0.339 205 F C 0.204 175.881 175.800 -0.206 0.000 1.105 205 F CA -0.321 57.449 58.000 -0.385 0.000 1.087 205 F CB 1.368 39.915 39.000 -0.755 0.000 1.143 205 F HN 0.264 nan 8.300 nan 0.000 0.491 206 I N 5.095 125.676 120.570 0.018 0.000 2.464 206 I HA 0.245 4.529 4.170 0.190 0.000 0.277 206 I C -0.954 175.202 176.117 0.064 0.000 1.040 206 I CA -0.591 60.717 61.300 0.013 0.000 1.153 206 I CB 0.939 38.873 38.000 -0.109 0.000 1.274 206 I HN 0.336 nan 8.210 nan 0.000 0.469 207 I N 5.805 126.469 120.570 0.157 0.000 2.311 207 I HA 0.165 4.450 4.170 0.190 0.000 0.297 207 I C 0.917 177.125 176.117 0.152 0.000 1.131 207 I CA 0.350 61.716 61.300 0.110 0.000 1.289 207 I CB 0.564 38.603 38.000 0.065 0.000 1.446 207 I HN 0.532 nan 8.210 nan 0.000 0.524 208 A N 4.806 127.669 122.820 0.072 0.000 2.316 208 A HA 0.692 5.126 4.320 0.190 0.000 0.311 208 A C 0.215 177.871 177.584 0.121 0.000 1.339 208 A CA -0.189 51.907 52.037 0.099 0.000 0.960 208 A CB 0.361 19.373 19.000 0.020 0.000 1.152 208 A HN 0.532 nan 8.150 nan 0.000 0.547 209 S N 2.139 117.991 115.700 0.253 0.000 2.652 209 S HA 0.260 4.844 4.470 0.190 0.000 0.273 209 S C 0.662 175.438 174.600 0.294 0.000 1.172 209 S CA -0.564 57.765 58.200 0.215 0.000 1.009 209 S CB 0.963 64.166 63.200 0.006 0.000 1.094 209 S HN 0.800 nan 8.310 nan 0.000 0.471 210 K N 2.217 122.771 120.400 0.256 0.000 1.991 210 K HA -0.136 4.298 4.320 0.190 0.000 0.212 210 K C 1.901 178.422 176.600 -0.132 0.000 1.049 210 K CA 2.570 58.807 56.287 -0.082 0.000 0.932 210 K CB -0.551 31.938 32.500 -0.019 0.000 0.717 210 K HN 0.779 nan 8.250 nan 0.000 0.441 211 T N -2.583 111.960 114.554 -0.018 0.000 2.985 211 T HA -0.098 4.366 4.350 0.190 0.000 0.266 211 T C 0.895 175.666 174.700 0.118 0.000 1.076 211 T CA 0.693 62.794 62.100 0.001 0.000 1.135 211 T CB -0.303 68.565 68.868 0.001 0.000 0.890 211 T HN 0.371 nan 8.240 nan 0.000 0.480 212 F N 2.087 121.993 119.950 -0.073 0.000 3.074 212 F HA -0.267 4.374 4.527 0.190 0.000 0.289 212 F C 0.998 176.761 175.800 -0.062 0.000 0.863 212 F CA 0.956 58.911 58.000 -0.074 0.000 1.121 212 F CB -1.709 37.243 39.000 -0.081 0.000 1.169 212 F HN 0.550 nan 8.300 nan 0.000 0.570 213 T N -5.009 109.518 114.554 -0.044 0.000 3.080 213 T HA 0.197 4.661 4.350 0.190 0.000 0.280 213 T C 0.614 175.272 174.700 -0.071 0.000 0.926 213 T CA 0.564 62.636 62.100 -0.048 0.000 0.883 213 T CB 0.062 68.934 68.868 0.006 0.000 1.194 213 T HN 0.132 nan 8.240 nan 0.000 0.541 214 T N 3.023 117.527 114.554 -0.084 0.000 2.905 214 T HA 0.044 4.508 4.350 0.190 0.000 0.299 214 T C 1.205 175.855 174.700 -0.083 0.000 1.024 214 T CA 0.153 62.213 62.100 -0.067 0.000 1.151 214 T CB 1.246 70.078 68.868 -0.061 0.000 0.987 214 T HN 0.370 nan 8.240 nan 0.000 0.535 215 Q N 1.984 121.754 119.800 -0.050 0.000 2.084 215 Q HA -0.190 4.264 4.340 0.190 0.000 0.202 215 Q C 1.789 177.760 176.000 -0.049 0.000 0.978 215 Q CA 1.753 57.529 55.803 -0.044 0.000 0.844 215 Q CB 0.076 28.802 28.738 -0.020 0.000 0.898 215 Q HN 0.704 nan 8.270 nan 0.000 0.426 216 E N -0.644 119.532 120.200 -0.040 0.000 2.072 216 E HA -0.131 4.333 4.350 0.190 0.000 0.191 216 E C 1.983 178.551 176.600 -0.054 0.000 0.985 216 E CA 1.818 58.200 56.400 -0.029 0.000 0.801 216 E CB -0.200 29.495 29.700 -0.008 0.000 0.750 216 E HN 0.286 nan 8.360 nan 0.000 0.452 217 T N 1.205 115.705 114.554 -0.090 0.000 2.668 217 T HA -0.093 4.371 4.350 0.190 0.000 0.262 217 T C 1.756 176.324 174.700 -0.219 0.000 1.045 217 T CA 0.931 62.945 62.100 -0.143 0.000 1.152 217 T CB -0.159 68.603 68.868 -0.177 0.000 0.864 217 T HN 0.024 nan 8.240 nan 0.000 0.419 218 I N 1.853 122.261 120.570 -0.270 0.000 2.264 218 I HA -0.148 4.136 4.170 0.190 0.000 0.248 218 I C 2.591 178.618 176.117 -0.149 0.000 1.111 218 I CA 1.531 62.647 61.300 -0.307 0.000 1.382 218 I CB -1.915 35.931 38.000 -0.256 0.000 1.060 218 I HN 0.276 nan 8.210 nan 0.000 0.418 219 T N 1.190 115.692 114.554 -0.087 0.000 2.777 219 T HA -0.111 4.353 4.350 0.190 0.000 0.266 219 T C 1.792 176.480 174.700 -0.021 0.000 1.040 219 T CA 1.226 63.307 62.100 -0.033 0.000 1.141 219 T CB -0.195 68.662 68.868 -0.020 0.000 0.868 219 T HN 0.273 nan 8.240 nan 0.000 0.444 220 N N 1.245 119.923 118.700 -0.037 0.000 2.166 220 N HA -0.004 4.850 4.740 0.190 0.000 0.186 220 N C 2.113 177.616 175.510 -0.012 0.000 1.019 220 N CA 1.263 54.300 53.050 -0.022 0.000 0.856 220 N CB -0.428 38.043 38.487 -0.027 0.000 0.993 220 N HN 0.410 nan 8.380 nan 0.000 0.426 221 A N 1.559 124.348 122.820 -0.053 0.000 1.877 221 A HA -0.124 4.310 4.320 0.190 0.000 0.216 221 A C 2.131 179.826 177.584 0.185 0.000 1.186 221 A CA 1.304 53.334 52.037 -0.013 0.000 0.620 221 A CB -0.347 18.422 19.000 -0.384 0.000 0.822 221 A HN 0.239 nan 8.150 nan 0.000 0.443 222 K N -0.894 119.602 120.400 0.160 0.000 2.147 222 K HA -0.088 4.346 4.320 0.190 0.000 0.205 222 K C 1.898 178.558 176.600 0.100 0.000 1.049 222 K CA 1.643 58.045 56.287 0.192 0.000 0.936 222 K CB -0.305 32.270 32.500 0.124 0.000 0.722 222 K HN 0.462 nan 8.250 nan 0.000 0.446 223 T N 0.752 115.350 114.554 0.073 0.000 2.985 223 T HA -0.026 4.439 4.350 0.190 0.000 0.266 223 T C 1.891 176.650 174.700 0.099 0.000 1.076 223 T CA 1.010 63.151 62.100 0.068 0.000 1.135 223 T CB -0.018 68.871 68.868 0.035 0.000 0.890 223 T HN 0.290 nan 8.240 nan 0.000 0.480 224 A N 1.799 124.655 122.820 0.061 0.000 1.855 224 A HA -0.032 4.402 4.320 0.190 0.000 0.215 224 A C 2.206 179.925 177.584 0.225 0.000 1.191 224 A CA 1.681 53.707 52.037 -0.019 0.000 0.613 224 A CB -0.502 18.273 19.000 -0.375 0.000 0.829 224 A HN 0.415 nan 8.150 nan 0.000 0.442 225 K N -0.425 120.074 120.400 0.165 0.000 2.063 225 K HA -0.230 4.204 4.320 0.190 0.000 0.208 225 K C 1.358 178.006 176.600 0.080 0.000 1.048 225 K CA 1.953 58.224 56.287 -0.027 0.000 0.928 225 K CB -0.234 31.992 32.500 -0.456 0.000 0.713 225 K HN 0.409 nan 8.250 nan 0.000 0.442 226 D N -0.774 119.669 120.400 0.071 0.000 2.178 226 D HA -0.153 4.602 4.640 0.190 0.000 0.202 226 D C 1.256 177.614 176.300 0.098 0.000 0.974 226 D CA 0.864 54.891 54.000 0.046 0.000 0.841 226 D CB -0.139 40.688 40.800 0.045 0.000 0.953 226 D HN 0.407 nan 8.370 nan 0.000 0.478 227 W N 0.423 121.729 121.300 0.011 0.000 2.379 227 W HA -0.169 4.605 4.660 0.190 0.000 0.307 227 W C 1.934 178.485 176.519 0.053 0.000 1.200 227 W CA 0.898 58.260 57.345 0.028 0.000 1.297 227 W CB -0.659 28.828 29.460 0.045 0.000 1.140 227 W HN -0.016 nan 8.180 nan 0.000 0.507 228 F N 0.904 120.836 119.950 -0.030 0.000 2.075 228 F HA -0.159 4.482 4.527 0.191 0.000 0.297 228 F C 1.868 177.483 175.800 -0.307 0.000 1.113 228 F CA 1.716 59.562 58.000 -0.257 0.000 1.218 228 F CB -1.113 37.982 39.000 0.158 0.000 0.984 228 F HN -0.175 nan 8.300 nan 0.000 0.472 229 L N 0.152 121.143 121.223 -0.386 0.000 2.651 229 L HA -0.143 4.311 4.340 0.190 0.000 0.236 229 L C 1.868 178.475 176.870 -0.439 0.000 1.173 229 L CA 0.845 55.390 54.840 -0.491 0.000 0.843 229 L CB -1.135 40.796 42.059 -0.212 0.000 0.964 229 L HN 0.286 nan 8.230 nan 0.000 0.454 230 L N -2.131 118.841 121.223 -0.419 0.000 2.102 230 L HA -0.052 4.402 4.340 0.190 0.000 0.202 230 L C 2.417 179.062 176.870 -0.374 0.000 1.076 230 L CA 1.419 56.062 54.840 -0.328 0.000 0.761 230 L CB -0.445 41.447 42.059 -0.279 0.000 0.921 230 L HN 0.161 nan 8.230 nan 0.000 0.444 231 S N -0.526 114.869 115.700 -0.508 0.000 2.336 231 S HA 0.159 4.743 4.470 0.190 0.000 0.216 231 S C 1.043 175.377 174.600 -0.444 0.000 1.032 231 S CA 0.566 58.527 58.200 -0.398 0.000 0.973 231 S CB -0.389 62.586 63.200 -0.374 0.000 0.888 231 S HN 0.390 nan 8.310 nan 0.000 0.455 232 A N 1.495 123.797 122.820 -0.863 0.000 2.343 232 A HA 0.435 4.869 4.320 0.190 0.000 0.305 232 A C 0.656 177.792 177.584 -0.747 0.000 1.308 232 A CA -0.327 51.039 52.037 -1.118 0.000 0.949 232 A CB 0.180 17.792 19.000 -2.314 0.000 1.148 232 A HN 0.131 nan 8.150 nan 0.000 0.545 233 K N 1.014 121.160 120.400 -0.425 0.000 2.486 233 K HA -0.004 4.431 4.320 0.190 0.000 0.194 233 K C 0.112 176.573 176.600 -0.233 0.000 1.033 233 K CA 0.540 56.654 56.287 -0.289 0.000 1.004 233 K CB 0.167 32.556 32.500 -0.184 0.000 0.798 233 K HN 0.714 nan 8.250 nan 0.000 0.495 234 D N 0.488 120.741 120.400 -0.245 0.000 2.347 234 D HA 0.053 4.807 4.640 0.190 0.000 0.235 234 D C -1.806 174.428 176.300 -0.111 0.000 1.149 234 D CA -2.032 51.885 54.000 -0.139 0.000 0.850 234 D CB 1.390 42.142 40.800 -0.080 0.000 1.061 234 D HN -0.008 nan 8.370 nan 0.000 0.487 235 P HA -0.113 nan 4.420 nan 0.000 0.231 235 P C 0.950 178.243 177.300 -0.011 0.000 1.158 235 P CA 0.562 63.626 63.100 -0.060 0.000 0.763 235 P CB 0.265 31.916 31.700 -0.082 0.000 0.805 236 S N -1.174 114.531 115.700 0.008 0.000 2.528 236 S HA -0.030 4.554 4.470 0.190 0.000 0.219 236 S C 1.675 176.335 174.600 0.100 0.000 0.985 236 S CA 0.864 59.086 58.200 0.036 0.000 0.914 236 S CB -1.503 61.710 63.200 0.021 0.000 0.776 236 S HN 0.256 nan 8.310 nan 0.000 0.526 237 T N -0.835 113.811 114.554 0.154 0.000 3.113 237 T HA 0.192 4.656 4.350 0.190 0.000 0.256 237 T C 1.552 176.516 174.700 0.439 0.000 1.131 237 T CA 0.385 62.666 62.100 0.302 0.000 1.074 237 T CB -0.474 68.576 68.868 0.302 0.000 0.944 237 T HN 0.180 nan 8.240 nan 0.000 0.516 238 V N 1.846 121.963 119.914 0.337 0.000 2.407 238 V HA -0.084 4.150 4.120 0.190 0.000 0.248 238 V C 3.072 179.346 176.094 0.299 0.000 1.055 238 V CA 1.664 64.128 62.300 0.274 0.000 1.049 238 V CB -1.220 30.604 31.823 0.001 0.000 0.662 238 V HN 0.695 nan 8.190 nan 0.000 0.455 239 A N -0.741 122.212 122.820 0.222 0.000 2.248 239 A HA -0.085 4.349 4.320 0.190 0.000 0.210 239 A C 2.016 179.775 177.584 0.292 0.000 1.174 239 A CA 0.960 53.137 52.037 0.233 0.000 0.750 239 A CB -0.198 18.889 19.000 0.147 0.000 0.780 239 A HN 0.476 nan 8.150 nan 0.000 0.478 240 K N -1.176 119.379 120.400 0.259 0.000 2.354 240 K HA 0.142 4.576 4.320 0.190 0.000 0.194 240 K C 0.345 177.018 176.600 0.122 0.000 1.038 240 K CA 0.401 56.776 56.287 0.147 0.000 1.052 240 K CB 0.207 32.693 32.500 -0.023 0.000 0.861 240 K HN 0.616 nan 8.250 nan 0.000 0.535 241 H N -1.215 118.035 119.070 0.301 0.000 3.233 241 H HA 0.254 4.924 4.556 0.190 0.000 0.263 241 H C -0.672 174.624 175.328 -0.054 0.000 1.168 241 H CA -0.122 55.978 56.048 0.086 0.000 1.159 241 H CB 0.628 30.159 29.762 -0.385 0.000 1.593 241 H HN -0.071 nan 8.280 nan 0.000 0.580 242 F N 0.642 120.749 119.950 0.261 0.000 2.539 242 F HA 0.457 5.098 4.527 0.190 0.000 0.318 242 F C -0.095 175.849 175.800 0.241 0.000 1.135 242 F CA -0.784 57.382 58.000 0.277 0.000 0.915 242 F CB 2.264 41.434 39.000 0.283 0.000 1.176 242 F HN -0.302 nan 8.300 nan 0.000 0.440 243 V N 1.988 122.094 119.914 0.320 0.000 3.141 243 V HA 0.960 5.194 4.120 0.190 0.000 0.312 243 V C -1.174 175.049 176.094 0.215 0.000 1.157 243 V CA -0.763 61.648 62.300 0.186 0.000 1.041 243 V CB 2.295 34.097 31.823 -0.034 0.000 1.071 243 V HN 0.902 nan 8.190 nan 0.000 0.441 244 A N 3.235 126.164 122.820 0.181 0.000 2.515 244 A HA 0.875 5.309 4.320 0.190 0.000 0.298 244 A C -1.747 175.944 177.584 0.178 0.000 1.059 244 A CA -0.567 51.577 52.037 0.178 0.000 0.698 244 A CB 1.612 20.654 19.000 0.069 0.000 1.289 244 A HN 0.735 nan 8.150 nan 0.000 0.404 245 L N 1.690 123.027 121.223 0.191 0.000 2.316 245 L HA 0.793 5.247 4.340 0.190 0.000 0.280 245 L C 0.130 177.212 176.870 0.353 0.000 1.006 245 L CA -0.307 54.670 54.840 0.228 0.000 0.836 245 L CB 1.087 43.208 42.059 0.103 0.000 1.221 245 L HN 0.726 nan 8.230 nan 0.000 0.418 246 S N 0.485 116.309 115.700 0.205 0.000 2.694 246 S HA 0.465 5.049 4.470 0.190 0.000 0.273 246 S C 0.328 174.690 174.600 -0.395 0.000 1.180 246 S CA 0.356 58.512 58.200 -0.072 0.000 0.864 246 S CB 1.505 64.632 63.200 -0.121 0.000 1.198 246 S HN 0.719 nan 8.310 nan 0.000 0.499 247 T N -0.950 113.332 114.554 -0.454 0.000 2.964 247 T HA 0.359 4.823 4.350 0.190 0.000 0.249 247 T C 0.033 174.575 174.700 -0.264 0.000 1.000 247 T CA -0.094 61.747 62.100 -0.431 0.000 0.992 247 T CB -0.334 68.241 68.868 -0.488 0.000 1.087 247 T HN 0.358 nan 8.240 nan 0.000 0.489 248 N N 3.529 122.096 118.700 -0.222 0.000 2.719 248 N HA 0.174 5.028 4.740 0.190 0.000 0.243 248 N C 1.457 176.843 175.510 -0.206 0.000 1.104 248 N CA 0.412 53.367 53.050 -0.158 0.000 0.981 248 N CB 1.394 39.834 38.487 -0.078 0.000 1.290 248 N HN 0.624 nan 8.380 nan 0.000 0.513 249 T N -0.870 113.577 114.554 -0.178 0.000 2.699 249 T HA -0.237 4.227 4.350 0.190 0.000 0.268 249 T C 1.921 176.540 174.700 -0.137 0.000 1.036 249 T CA 1.313 63.309 62.100 -0.174 0.000 1.147 249 T CB -0.058 68.739 68.868 -0.118 0.000 0.862 249 T HN 0.315 nan 8.240 nan 0.000 0.446 250 A N 2.515 125.283 122.820 -0.087 0.000 1.892 250 A HA -0.151 4.283 4.320 0.190 0.000 0.218 250 A C 2.500 180.067 177.584 -0.027 0.000 1.188 250 A CA 1.841 53.852 52.037 -0.044 0.000 0.631 250 A CB -0.562 18.425 19.000 -0.022 0.000 0.822 250 A HN 0.517 nan 8.150 nan 0.000 0.447 251 K N -0.407 119.972 120.400 -0.034 0.000 2.026 251 K HA -0.075 4.359 4.320 0.190 0.000 0.208 251 K C 2.032 178.641 176.600 0.015 0.000 1.048 251 K CA 1.392 57.715 56.287 0.060 0.000 0.929 251 K CB -0.899 31.693 32.500 0.153 0.000 0.713 251 K HN 0.360 nan 8.250 nan 0.000 0.439 252 V N 1.901 121.610 119.914 -0.342 0.000 2.287 252 V HA -0.256 3.978 4.120 0.190 0.000 0.248 252 V C 2.509 178.578 176.094 -0.042 0.000 1.053 252 V CA 1.892 63.917 62.300 -0.460 0.000 1.027 252 V CB -0.437 31.041 31.823 -0.575 0.000 0.646 252 V HN 0.362 nan 8.190 nan 0.000 0.447 253 K N -0.508 119.868 120.400 -0.041 0.000 2.217 253 K HA -0.161 4.273 4.320 0.190 0.000 0.202 253 K C 2.256 178.885 176.600 0.048 0.000 1.051 253 K CA 0.881 57.173 56.287 0.007 0.000 0.952 253 K CB -0.066 32.424 32.500 -0.018 0.000 0.736 253 K HN 0.349 nan 8.250 nan 0.000 0.453 254 E N 0.316 120.564 120.200 0.079 0.000 2.051 254 E HA -0.207 4.257 4.350 0.190 0.000 0.192 254 E C 1.665 178.349 176.600 0.140 0.000 0.991 254 E CA 1.073 57.532 56.400 0.097 0.000 0.799 254 E CB -0.227 29.544 29.700 0.118 0.000 0.748 254 E HN 0.315 nan 8.360 nan 0.000 0.449 255 F N -0.001 119.997 119.950 0.080 0.000 2.202 255 F HA -0.099 4.542 4.527 0.190 0.000 0.301 255 F C 1.590 177.391 175.800 0.002 0.000 1.082 255 F CA 2.205 60.254 58.000 0.081 0.000 1.313 255 F CB 0.056 39.202 39.000 0.243 0.000 1.024 255 F HN 0.195 nan 8.300 nan 0.000 0.495 256 G N -0.149 108.626 108.800 -0.042 0.000 2.273 256 G HA2 -0.123 3.951 3.960 0.190 0.000 0.162 256 G HA3 -0.123 3.951 3.960 0.190 0.000 0.162 256 G C 0.143 175.032 174.900 -0.019 0.000 1.006 256 G CA -0.054 44.959 45.100 -0.145 0.000 0.704 256 G HN 0.273 nan 8.290 nan 0.000 0.487 257 I N 3.184 123.823 120.570 0.116 0.000 2.342 257 I HA 0.311 4.595 4.170 0.190 0.000 0.291 257 I C 0.067 176.223 176.117 0.064 0.000 1.010 257 I CA -0.877 60.514 61.300 0.150 0.000 1.308 257 I CB 0.998 39.146 38.000 0.248 0.000 1.400 257 I HN 0.263 nan 8.210 nan 0.000 0.488 258 D N 7.219 127.651 120.400 0.054 0.000 2.382 258 D HA 0.111 4.865 4.640 0.190 0.000 0.245 258 D C -2.033 174.251 176.300 -0.027 0.000 1.120 258 D CA -2.197 51.811 54.000 0.014 0.000 0.890 258 D CB 0.691 41.507 40.800 0.026 0.000 1.201 258 D HN 0.178 nan 8.370 nan 0.000 0.433 259 P HA -0.257 nan 4.420 nan 0.000 0.218 259 P C 1.290 178.514 177.300 -0.127 0.000 1.152 259 P CA 1.969 65.016 63.100 -0.087 0.000 0.857 259 P CB -0.047 31.615 31.700 -0.063 0.000 0.787 260 Q N -1.399 118.337 119.800 -0.106 0.000 2.432 260 Q HA -0.013 4.441 4.340 0.190 0.000 0.205 260 Q C 0.804 176.641 176.000 -0.272 0.000 0.945 260 Q CA 1.014 56.727 55.803 -0.150 0.000 0.924 260 Q CB -0.761 27.936 28.738 -0.068 0.000 1.016 260 Q HN 0.389 nan 8.270 nan 0.000 0.503 261 N N 0.390 118.952 118.700 -0.230 0.000 2.273 261 N HA 0.236 5.090 4.740 0.190 0.000 0.231 261 N C -0.752 174.539 175.510 -0.364 0.000 1.134 261 N CA -0.222 52.640 53.050 -0.314 0.000 0.856 261 N CB 0.565 39.039 38.487 -0.022 0.000 1.068 261 N HN 0.207 nan 8.380 nan 0.000 0.510 262 M N 1.566 120.914 119.600 -0.420 0.000 2.072 262 M HA 0.348 4.942 4.480 0.190 0.000 0.331 262 M C -1.532 174.538 176.300 -0.383 0.000 1.004 262 M CA -0.646 54.495 55.300 -0.265 0.000 0.952 262 M CB 0.459 32.932 32.600 -0.211 0.000 1.511 262 M HN -0.139 nan 8.290 nan 0.000 0.422 263 F N 3.884 123.750 119.950 -0.140 0.000 2.411 263 F HA 0.343 4.984 4.527 0.190 0.000 0.355 263 F C 0.570 176.318 175.800 -0.087 0.000 1.117 263 F CA -0.581 57.353 58.000 -0.109 0.000 1.139 263 F CB 0.713 39.639 39.000 -0.123 0.000 1.120 263 F HN 0.519 nan 8.300 nan 0.000 0.493 264 E N 3.843 124.029 120.200 -0.023 0.000 2.227 264 E HA 0.733 5.197 4.350 0.190 0.000 0.268 264 E C -1.084 175.232 176.600 -0.474 0.000 0.990 264 E CA -0.685 55.596 56.400 -0.199 0.000 0.856 264 E CB 1.928 31.433 29.700 -0.325 0.000 1.159 264 E HN 0.536 nan 8.360 nan 0.000 0.401 265 F N -1.786 117.549 119.950 -1.026 0.000 2.876 265 F HA 0.723 5.364 4.527 0.191 0.000 0.358 265 F C -0.687 174.088 175.800 -1.710 0.000 1.209 265 F CA -1.381 55.724 58.000 -1.491 0.000 1.051 265 F CB 1.258 39.907 39.000 -0.585 0.000 1.474 265 F HN 0.341 nan 8.300 nan 0.000 0.521 266 W N 0.885 121.937 121.300 -0.413 0.000 2.962 266 W HA 0.194 4.967 4.660 0.189 0.000 0.341 266 W C 0.035 176.155 176.519 -0.665 0.000 1.155 266 W CA -0.439 56.443 57.345 -0.772 0.000 1.165 266 W CB 1.315 29.931 29.460 -1.408 0.000 1.435 266 W HN 0.719 nan 8.180 nan 0.000 0.546 267 D N -0.697 119.535 120.400 -0.279 0.000 2.271 267 D HA -0.245 4.509 4.640 0.190 0.000 0.207 267 D C 1.478 177.809 176.300 0.052 0.000 0.983 267 D CA 1.493 55.434 54.000 -0.098 0.000 0.878 267 D CB -0.494 40.306 40.800 -0.000 0.000 0.920 267 D HN 0.501 nan 8.370 nan 0.000 0.479 268 W N 0.224 121.650 121.300 0.210 0.000 3.180 268 W HA 0.348 5.122 4.660 0.190 0.000 0.254 268 W C -0.545 176.095 176.519 0.202 0.000 1.318 268 W CA -0.627 56.809 57.345 0.152 0.000 1.608 268 W CB -0.402 29.109 29.460 0.084 0.000 1.124 268 W HN -0.222 nan 8.180 nan 0.000 0.694 269 V N 2.744 122.846 119.914 0.313 0.000 2.304 269 V HA 0.416 4.650 4.120 0.190 0.000 0.269 269 V C 1.016 177.352 176.094 0.404 0.000 1.036 269 V CA -0.590 61.966 62.300 0.426 0.000 0.840 269 V CB 0.298 32.354 31.823 0.388 0.000 1.036 269 V HN 0.130 nan 8.190 nan 0.000 0.466 270 G N 3.357 112.436 108.800 0.465 0.000 2.491 270 G HA2 0.363 4.437 3.960 0.190 0.000 0.242 270 G HA3 0.363 4.437 3.960 0.190 0.000 0.242 270 G C 1.156 176.298 174.900 0.404 0.000 1.266 270 G CA 0.199 45.578 45.100 0.466 0.000 0.844 270 G HN 0.868 nan 8.290 nan 0.000 0.571 271 G N 1.594 110.559 108.800 0.275 0.000 2.469 271 G HA2 -0.258 3.817 3.960 0.190 0.000 0.219 271 G HA3 -0.258 3.817 3.960 0.190 0.000 0.219 271 G C 1.617 176.564 174.900 0.079 0.000 1.150 271 G CA 0.871 46.077 45.100 0.177 0.000 0.763 271 G HN 0.780 nan 8.290 nan 0.000 0.561 272 R N -0.959 119.544 120.500 0.006 0.000 2.319 272 R HA 0.201 4.655 4.340 0.190 0.000 0.204 272 R C 0.113 176.124 176.300 -0.481 0.000 0.954 272 R CA 0.311 56.234 56.100 -0.294 0.000 1.066 272 R CB -0.233 29.801 30.300 -0.444 0.000 0.991 272 R HN 0.454 nan 8.270 nan 0.000 0.486 273 Y N 0.149 120.518 120.300 0.116 0.000 2.742 273 Y HA 0.171 4.834 4.550 0.188 0.000 0.248 273 Y C 1.315 177.402 175.900 0.312 0.000 1.132 273 Y CA -0.363 57.854 58.100 0.196 0.000 1.142 273 Y CB 1.153 39.635 38.460 0.038 0.000 1.222 273 Y HN 0.178 nan 8.280 nan 0.000 0.575 274 S N -0.486 115.360 115.700 0.243 0.000 2.503 274 S HA -0.065 4.519 4.470 0.190 0.000 0.217 274 S C 1.798 176.380 174.600 -0.030 0.000 0.999 274 S CA 0.422 58.694 58.200 0.120 0.000 0.914 274 S CB -0.502 62.671 63.200 -0.046 0.000 0.782 274 S HN 0.443 nan 8.310 nan 0.000 0.520 275 L N -0.880 120.242 121.223 -0.169 0.000 2.189 275 L HA 0.130 4.584 4.340 0.190 0.000 0.214 275 L C 1.892 178.616 176.870 -0.243 0.000 1.097 275 L CA 1.109 55.756 54.840 -0.322 0.000 0.764 275 L CB -1.736 39.992 42.059 -0.550 0.000 0.900 275 L HN 0.381 nan 8.230 nan 0.000 0.436 276 W N 0.776 122.139 121.300 0.105 0.000 2.519 276 W HA 0.161 4.936 4.660 0.192 0.000 0.266 276 W C 2.061 178.727 176.519 0.245 0.000 1.253 276 W CA 0.618 58.049 57.345 0.143 0.000 1.274 276 W CB -0.850 28.681 29.460 0.118 0.000 1.114 276 W HN 0.415 nan 8.180 nan 0.000 0.596 277 S N 0.408 116.300 115.700 0.320 0.000 2.414 277 S HA 0.612 5.196 4.470 0.190 0.000 0.267 277 S C 1.746 176.379 174.600 0.054 0.000 1.165 277 S CA -0.014 58.321 58.200 0.225 0.000 1.028 277 S CB 0.117 63.376 63.200 0.098 0.000 1.154 277 S HN 0.035 nan 8.310 nan 0.000 0.472 278 A N 0.453 123.229 122.820 -0.075 0.000 1.986 278 A HA -0.032 4.402 4.320 0.190 0.000 0.220 278 A C 2.096 179.522 177.584 -0.263 0.000 1.171 278 A CA 1.501 53.460 52.037 -0.130 0.000 0.640 278 A CB -1.237 17.728 19.000 -0.059 0.000 0.811 278 A HN 0.714 nan 8.150 nan 0.000 0.451 279 I N 0.014 120.341 120.570 -0.406 0.000 2.623 279 I HA -0.203 4.081 4.170 0.190 0.000 0.261 279 I C 2.068 178.055 176.117 -0.216 0.000 1.204 279 I CA 1.410 62.501 61.300 -0.348 0.000 1.444 279 I CB -1.635 36.117 38.000 -0.415 0.000 1.094 279 I HN 0.372 nan 8.210 nan 0.000 0.451 280 G N 0.023 108.710 108.800 -0.189 0.000 3.383 280 G HA2 0.117 4.191 3.960 0.190 0.000 0.251 280 G HA3 0.117 4.191 3.960 0.190 0.000 0.251 280 G C 1.381 176.055 174.900 -0.378 0.000 1.203 280 G CA -0.245 44.745 45.100 -0.184 0.000 0.852 280 G HN 0.213 nan 8.290 nan 0.000 0.531 281 L N 1.813 122.831 121.223 -0.342 0.000 2.046 281 L HA -0.097 4.357 4.340 0.190 0.000 0.208 281 L C 2.929 179.632 176.870 -0.278 0.000 1.077 281 L CA 2.606 57.222 54.840 -0.373 0.000 0.747 281 L CB -0.584 41.205 42.059 -0.450 0.000 0.896 281 L HN 0.297 nan 8.230 nan 0.000 0.432 282 S N -1.146 114.423 115.700 -0.219 0.000 2.423 282 S HA -0.145 4.439 4.470 0.190 0.000 0.231 282 S C 2.050 176.607 174.600 -0.070 0.000 1.014 282 S CA 1.388 59.486 58.200 -0.170 0.000 0.965 282 S CB -0.890 62.167 63.200 -0.238 0.000 0.785 282 S HN 0.523 nan 8.310 nan 0.000 0.495 283 I N 2.176 122.703 120.570 -0.072 0.000 2.202 283 I HA -0.105 4.179 4.170 0.190 0.000 0.242 283 I C 3.065 179.169 176.117 -0.021 0.000 1.091 283 I CA 1.138 62.442 61.300 0.007 0.000 1.368 283 I CB -0.690 37.333 38.000 0.038 0.000 1.058 283 I HN 0.399 nan 8.210 nan 0.000 0.410 284 A N 0.859 123.544 122.820 -0.225 0.000 1.933 284 A HA -0.132 4.302 4.320 0.190 0.000 0.218 284 A C 2.289 179.860 177.584 -0.022 0.000 1.175 284 A CA 1.316 53.246 52.037 -0.179 0.000 0.628 284 A CB -0.787 18.012 19.000 -0.335 0.000 0.814 284 A HN 0.388 nan 8.150 nan 0.000 0.444 285 L N -1.839 119.353 121.223 -0.052 0.000 2.201 285 L HA -0.150 4.304 4.340 0.190 0.000 0.212 285 L C 2.550 179.451 176.870 0.053 0.000 1.105 285 L CA 1.333 56.153 54.840 -0.033 0.000 0.775 285 L CB -0.440 41.566 42.059 -0.089 0.000 0.913 285 L HN 0.616 nan 8.230 nan 0.000 0.440 286 H N -0.684 118.359 119.070 -0.044 0.000 2.399 286 H HA -0.016 4.654 4.556 0.190 0.000 0.300 286 H C 1.638 176.973 175.328 0.011 0.000 1.048 286 H CA 1.582 57.621 56.048 -0.015 0.000 1.370 286 H CB 0.728 30.493 29.762 0.005 0.000 1.428 286 H HN 0.237 nan 8.280 nan 0.000 0.534 287 V N -1.841 118.090 119.914 0.029 0.000 3.319 287 V HA 0.476 4.711 4.120 0.190 0.000 0.317 287 V C 0.578 176.696 176.094 0.039 0.000 1.411 287 V CA 0.214 62.511 62.300 -0.005 0.000 1.112 287 V CB 0.045 31.882 31.823 0.024 0.000 1.031 287 V HN 0.573 nan 8.190 nan 0.000 0.448 288 G N 0.042 108.875 108.800 0.055 0.000 2.755 288 G HA2 -0.251 3.823 3.960 0.190 0.000 0.686 288 G HA3 -0.251 3.823 3.960 0.190 0.000 0.686 288 G C -0.344 174.654 174.900 0.163 0.000 1.427 288 G CA 0.094 45.254 45.100 0.101 0.000 0.873 288 G HN 0.315 nan 8.290 nan 0.000 0.580 289 F N 0.486 120.469 119.950 0.054 0.000 2.325 289 F HA 0.046 4.688 4.527 0.192 0.000 0.299 289 F C 2.416 178.310 175.800 0.156 0.000 1.090 289 F CA 1.908 59.980 58.000 0.120 0.000 1.392 289 F CB 0.122 39.176 39.000 0.090 0.000 1.053 289 F HN 0.544 nan 8.300 nan 0.000 0.521 290 D N -0.040 120.479 120.400 0.198 0.000 2.084 290 D HA -0.191 4.563 4.640 0.190 0.000 0.194 290 D C 1.840 178.151 176.300 0.019 0.000 0.990 290 D CA 1.201 55.265 54.000 0.106 0.000 0.826 290 D CB -0.482 40.371 40.800 0.088 0.000 0.971 290 D HN 0.238 nan 8.370 nan 0.000 0.453 291 N N 0.164 118.867 118.700 0.006 0.000 2.289 291 N HA -0.143 4.711 4.740 0.190 0.000 0.184 291 N C 1.644 177.100 175.510 -0.090 0.000 1.016 291 N CA 0.309 53.307 53.050 -0.086 0.000 0.872 291 N CB -0.330 38.097 38.487 -0.100 0.000 0.973 291 N HN 0.193 nan 8.380 nan 0.000 0.433 292 F N 2.171 121.989 119.950 -0.219 0.000 2.074 292 F HA -0.008 4.636 4.527 0.194 0.000 0.293 292 F C 2.140 177.781 175.800 -0.265 0.000 1.116 292 F CA 1.182 59.001 58.000 -0.301 0.000 1.212 292 F CB -0.340 38.344 39.000 -0.527 0.000 0.998 292 F HN -0.044 nan 8.300 nan 0.000 0.471 293 E N -0.227 119.793 120.200 -0.300 0.000 2.219 293 E HA -0.303 4.161 4.350 0.190 0.000 0.198 293 E C 2.166 178.656 176.600 -0.183 0.000 0.998 293 E CA 1.255 57.507 56.400 -0.246 0.000 0.818 293 E CB -0.281 29.398 29.700 -0.036 0.000 0.741 293 E HN 0.605 nan 8.360 nan 0.000 0.477 294 Q N 0.362 120.074 119.800 -0.148 0.000 2.046 294 Q HA -0.167 4.287 4.340 0.190 0.000 0.200 294 Q C 2.349 178.286 176.000 -0.105 0.000 0.975 294 Q CA 0.812 56.573 55.803 -0.070 0.000 0.836 294 Q CB -0.030 28.653 28.738 -0.091 0.000 0.896 294 Q HN 0.220 nan 8.270 nan 0.000 0.428 295 L N 0.579 121.668 121.223 -0.224 0.000 2.012 295 L HA -0.218 4.237 4.340 0.190 0.000 0.210 295 L C 2.038 178.840 176.870 -0.114 0.000 1.073 295 L CA 1.492 56.209 54.840 -0.205 0.000 0.748 295 L CB -0.592 41.282 42.059 -0.309 0.000 0.891 295 L HN 0.231 nan 8.230 nan 0.000 0.431 296 L N -0.823 120.242 121.223 -0.264 0.000 2.079 296 L HA -0.192 4.262 4.340 0.190 0.000 0.210 296 L C 2.561 179.377 176.870 -0.090 0.000 1.081 296 L CA 1.876 56.624 54.840 -0.154 0.000 0.752 296 L CB -0.941 40.956 42.059 -0.270 0.000 0.896 296 L HN 0.315 nan 8.230 nan 0.000 0.433 297 S N -0.922 114.737 115.700 -0.068 0.000 2.357 297 S HA -0.062 4.522 4.470 0.190 0.000 0.221 297 S C 2.052 176.550 174.600 -0.170 0.000 1.031 297 S CA 0.904 59.134 58.200 0.050 0.000 0.982 297 S CB -0.821 62.521 63.200 0.237 0.000 0.853 297 S HN 0.562 nan 8.310 nan 0.000 0.458 298 G N 1.688 110.046 108.800 -0.738 0.000 2.503 298 G HA2 -0.190 3.884 3.960 0.190 0.000 0.221 298 G HA3 -0.190 3.884 3.960 0.190 0.000 0.221 298 G C 1.523 176.152 174.900 -0.451 0.000 1.131 298 G CA 1.167 45.454 45.100 -1.354 0.000 0.756 298 G HN 0.580 nan 8.290 nan 0.000 0.572 299 A N 0.257 122.914 122.820 -0.271 0.000 1.873 299 A HA -0.055 4.379 4.320 0.190 0.000 0.215 299 A C 2.103 179.630 177.584 -0.096 0.000 1.186 299 A CA 1.989 53.861 52.037 -0.274 0.000 0.616 299 A CB -0.842 17.693 19.000 -0.775 0.000 0.823 299 A HN 0.499 nan 8.150 nan 0.000 0.442 300 H N -2.072 116.919 119.070 -0.131 0.000 2.390 300 H HA -0.231 4.443 4.556 0.195 0.000 0.298 300 H C 1.732 177.111 175.328 0.085 0.000 1.106 300 H CA 2.225 58.267 56.048 -0.011 0.000 1.297 300 H CB -0.406 29.361 29.762 0.007 0.000 1.375 300 H HN 0.703 nan 8.280 nan 0.000 0.509 301 W N 0.087 121.357 121.300 -0.051 0.000 2.354 301 W HA -0.268 4.442 4.660 0.082 0.000 0.315 301 W C 2.389 178.915 176.519 0.012 0.000 1.206 301 W CA 1.922 59.272 57.345 0.007 0.000 1.290 301 W CB -0.372 29.143 29.460 0.092 0.000 1.152 301 W HN 0.283 nan 8.180 nan 0.000 0.489 302 M N 1.028 120.863 119.600 0.392 0.000 2.159 302 M HA -0.183 4.411 4.480 0.190 0.000 0.263 302 M C 1.503 177.969 176.300 0.277 0.000 1.063 302 M CA 2.083 57.600 55.300 0.363 0.000 1.110 302 M CB -0.990 31.760 32.600 0.250 0.000 1.374 302 M HN -0.105 nan 8.290 nan 0.000 0.411 303 D N -0.303 120.229 120.400 0.220 0.000 2.106 303 D HA -0.197 4.557 4.640 0.190 0.000 0.191 303 D C 2.013 178.382 176.300 0.114 0.000 0.997 303 D CA 1.318 55.546 54.000 0.379 0.000 0.834 303 D CB -0.274 40.673 40.800 0.245 0.000 0.956 303 D HN 0.425 nan 8.370 nan 0.000 0.448 304 Q N -0.276 119.407 119.800 -0.195 0.000 2.119 304 Q HA -0.144 4.310 4.340 0.190 0.000 0.201 304 Q C 2.134 177.921 176.000 -0.356 0.000 0.972 304 Q CA 0.819 56.411 55.803 -0.352 0.000 0.847 304 Q CB -0.619 27.844 28.738 -0.458 0.000 0.903 304 Q HN 0.615 nan 8.270 nan 0.000 0.433 305 H N 0.049 118.841 119.070 -0.462 0.000 2.290 305 H HA -0.167 4.476 4.556 0.145 0.000 0.298 305 H C 1.894 177.144 175.328 -0.131 0.000 1.087 305 H CA 1.600 57.396 56.048 -0.420 0.000 1.291 305 H CB -0.325 29.139 29.762 -0.497 0.000 1.369 305 H HN 0.195 nan 8.280 nan 0.000 0.492 306 F N 1.921 121.807 119.950 -0.107 0.000 2.126 306 F HA -0.128 4.507 4.527 0.181 0.000 0.299 306 F C 2.895 178.497 175.800 -0.330 0.000 1.096 306 F CA 1.733 59.656 58.000 -0.127 0.000 1.255 306 F CB -0.590 38.403 39.000 -0.011 0.000 0.997 306 F HN 0.046 nan 8.300 nan 0.000 0.479 307 R N -0.544 119.598 120.500 -0.598 0.000 2.073 307 R HA -0.091 4.363 4.340 0.190 0.000 0.229 307 R C 1.908 177.856 176.300 -0.588 0.000 1.120 307 R CA 1.812 57.405 56.100 -0.844 0.000 0.967 307 R CB -0.388 29.333 30.300 -0.965 0.000 0.862 307 R HN 0.462 nan 8.270 nan 0.000 0.436 308 T N -3.043 111.232 114.554 -0.465 0.000 3.069 308 T HA 0.155 4.619 4.350 0.190 0.000 0.252 308 T C 0.269 174.774 174.700 -0.325 0.000 1.053 308 T CA -0.246 61.635 62.100 -0.365 0.000 0.964 308 T CB 0.538 69.220 68.868 -0.311 0.000 1.005 308 T HN -0.104 nan 8.240 nan 0.000 0.532 309 T N 5.285 119.611 114.554 -0.380 0.000 2.767 309 T HA 0.470 4.934 4.350 0.190 0.000 0.284 309 T C -2.656 171.909 174.700 -0.224 0.000 0.973 309 T CA -1.298 60.611 62.100 -0.317 0.000 0.996 309 T CB 1.484 70.075 68.868 -0.463 0.000 0.927 309 T HN 0.174 nan 8.240 nan 0.000 0.456 310 P HA 0.070 nan 4.420 nan 0.000 0.266 310 P C 1.088 178.333 177.300 -0.090 0.000 1.193 310 P CA -0.134 62.894 63.100 -0.120 0.000 0.770 310 P CB 0.783 32.425 31.700 -0.096 0.000 0.836 311 L N 1.611 122.792 121.223 -0.071 0.000 2.051 311 L HA -0.269 4.186 4.340 0.190 0.000 0.214 311 L C 2.193 179.047 176.870 -0.027 0.000 1.076 311 L CA 1.904 56.724 54.840 -0.034 0.000 0.758 311 L CB -1.058 40.986 42.059 -0.025 0.000 0.890 311 L HN 0.345 nan 8.230 nan 0.000 0.433 312 E N 0.018 120.194 120.200 -0.041 0.000 2.209 312 E HA -0.165 4.300 4.350 0.190 0.000 0.196 312 E C 1.437 178.030 176.600 -0.012 0.000 0.993 312 E CA 0.999 57.373 56.400 -0.043 0.000 0.819 312 E CB -0.027 29.629 29.700 -0.074 0.000 0.745 312 E HN 0.257 nan 8.360 nan 0.000 0.477 313 K N 0.173 120.573 120.400 0.000 0.000 2.506 313 K HA 0.144 4.578 4.320 0.190 0.000 0.204 313 K C -0.156 176.503 176.600 0.098 0.000 1.045 313 K CA -0.190 56.130 56.287 0.055 0.000 1.074 313 K CB 0.405 32.930 32.500 0.041 0.000 0.842 313 K HN -0.013 nan 8.250 nan 0.000 0.514 314 N N 1.495 120.235 118.700 0.066 0.000 2.415 314 N HA 0.133 4.987 4.740 0.190 0.000 0.246 314 N C 0.810 176.455 175.510 0.225 0.000 1.078 314 N CA 0.152 53.281 53.050 0.132 0.000 0.942 314 N CB 1.465 40.000 38.487 0.080 0.000 1.140 314 N HN 0.064 nan 8.380 nan 0.000 0.501 315 A N 6.864 129.918 122.820 0.390 0.000 1.869 315 A HA -0.122 4.312 4.320 0.190 0.000 0.218 315 A C -0.567 177.093 177.584 0.127 0.000 1.203 315 A CA 1.521 53.688 52.037 0.216 0.000 0.638 315 A CB -1.447 17.651 19.000 0.163 0.000 0.831 315 A HN 0.562 nan 8.150 nan 0.000 0.450 316 P HA -0.128 nan 4.420 nan 0.000 0.216 316 P C 1.626 178.967 177.300 0.069 0.000 1.153 316 P CA 1.652 64.783 63.100 0.052 0.000 0.858 316 P CB -0.167 31.490 31.700 -0.071 0.000 0.789 317 V N -0.806 119.189 119.914 0.135 0.000 2.343 317 V HA -0.223 4.011 4.120 0.190 0.000 0.247 317 V C 2.432 178.536 176.094 0.017 0.000 1.051 317 V CA 1.659 64.024 62.300 0.109 0.000 1.036 317 V CB -1.271 30.633 31.823 0.135 0.000 0.654 317 V HN 0.072 nan 8.190 nan 0.000 0.451 318 L N -0.831 120.377 121.223 -0.026 0.000 2.056 318 L HA -0.150 4.304 4.340 0.190 0.000 0.207 318 L C 2.424 179.226 176.870 -0.113 0.000 1.078 318 L CA 1.400 56.145 54.840 -0.157 0.000 0.749 318 L CB -0.523 41.341 42.059 -0.326 0.000 0.901 318 L HN 0.282 nan 8.230 nan 0.000 0.433 319 L N -0.412 120.795 121.223 -0.028 0.000 2.046 319 L HA -0.210 4.244 4.340 0.190 0.000 0.208 319 L C 2.865 179.779 176.870 0.073 0.000 1.077 319 L CA 1.211 56.081 54.840 0.049 0.000 0.747 319 L CB -0.693 41.411 42.059 0.075 0.000 0.896 319 L HN 0.258 nan 8.230 nan 0.000 0.432 320 A N -0.468 122.378 122.820 0.043 0.000 1.873 320 A HA -0.187 4.247 4.320 0.190 0.000 0.215 320 A C 2.227 179.806 177.584 -0.008 0.000 1.186 320 A CA 1.410 53.457 52.037 0.017 0.000 0.616 320 A CB -0.330 18.665 19.000 -0.009 0.000 0.823 320 A HN 0.264 nan 8.150 nan 0.000 0.442 321 M N -0.317 119.270 119.600 -0.022 0.000 2.296 321 M HA 0.035 4.629 4.480 0.190 0.000 0.265 321 M C 2.008 178.319 176.300 0.019 0.000 1.064 321 M CA 0.923 56.208 55.300 -0.025 0.000 1.109 321 M CB -1.467 31.099 32.600 -0.057 0.000 1.396 321 M HN 0.361 nan 8.290 nan 0.000 0.430 322 L N -0.704 120.532 121.223 0.022 0.000 2.056 322 L HA -0.099 4.355 4.340 0.190 0.000 0.207 322 L C 2.598 179.569 176.870 0.169 0.000 1.078 322 L CA 1.252 56.126 54.840 0.057 0.000 0.749 322 L CB -1.212 40.918 42.059 0.119 0.000 0.901 322 L HN 0.368 nan 8.230 nan 0.000 0.433 323 G N 0.258 109.192 108.800 0.223 0.000 2.418 323 G HA2 -0.231 3.843 3.960 0.190 0.000 0.217 323 G HA3 -0.231 3.843 3.960 0.190 0.000 0.217 323 G C 1.589 176.674 174.900 0.308 0.000 1.158 323 G CA 0.692 45.976 45.100 0.306 0.000 0.771 323 G HN 0.275 nan 8.290 nan 0.000 0.545 324 I N -0.690 120.008 120.570 0.212 0.000 2.208 324 I HA -0.188 4.096 4.170 0.190 0.000 0.245 324 I C 2.552 178.877 176.117 0.346 0.000 1.097 324 I CA 1.090 62.539 61.300 0.248 0.000 1.363 324 I CB -0.263 37.789 38.000 0.087 0.000 1.051 324 I HN 0.448 nan 8.210 nan 0.000 0.413 325 W N 1.326 122.654 121.300 0.047 0.000 2.333 325 W HA -0.316 4.459 4.660 0.193 0.000 0.316 325 W C 2.364 178.981 176.519 0.164 0.000 1.215 325 W CA 1.547 58.897 57.345 0.008 0.000 1.278 325 W CB -0.373 28.962 29.460 -0.209 0.000 1.154 325 W HN 0.112 nan 8.180 nan 0.000 0.486 326 Y N 0.301 120.795 120.300 0.323 0.000 2.373 326 Y HA -0.109 4.554 4.550 0.189 0.000 0.293 326 Y C 2.429 178.441 175.900 0.187 0.000 1.129 326 Y CA 1.248 59.462 58.100 0.190 0.000 1.226 326 Y CB -0.996 37.543 38.460 0.130 0.000 1.000 326 Y HN -0.058 nan 8.280 nan 0.000 0.549 327 I N -0.313 120.479 120.570 0.370 0.000 2.296 327 I HA -0.230 4.054 4.170 0.190 0.000 0.242 327 I C 1.298 177.569 176.117 0.256 0.000 1.087 327 I CA 1.421 62.910 61.300 0.315 0.000 1.393 327 I CB -0.272 37.976 38.000 0.414 0.000 1.093 327 I HN 0.150 nan 8.210 nan 0.000 0.421 328 N N -0.877 118.002 118.700 0.298 0.000 2.424 328 N HA -0.009 4.845 4.740 0.190 0.000 0.178 328 N C 1.492 177.072 175.510 0.117 0.000 1.060 328 N CA 0.457 53.678 53.050 0.285 0.000 0.901 328 N CB 0.276 39.043 38.487 0.467 0.000 0.979 328 N HN 0.298 nan 8.380 nan 0.000 0.451 329 C N -1.158 118.098 119.300 -0.073 0.000 2.393 329 C HA 0.266 4.840 4.460 0.190 0.000 0.332 329 C C 1.868 176.363 174.990 -0.824 0.000 1.423 329 C CA -0.208 58.483 59.018 -0.544 0.000 2.097 329 C CB -0.851 26.405 27.740 -0.808 0.000 2.274 329 C HN 0.351 nan 8.230 nan 0.000 0.570 330 F N 1.236 120.894 119.950 -0.486 0.000 2.512 330 F HA 0.232 4.873 4.527 0.189 0.000 0.296 330 F C 2.077 177.829 175.800 -0.080 0.000 1.110 330 F CA 1.452 59.315 58.000 -0.230 0.000 1.446 330 F CB -0.290 38.691 39.000 -0.032 0.000 1.092 330 F HN 0.405 nan 8.300 nan 0.000 0.554 331 G N -0.000 108.871 108.800 0.119 0.000 2.137 331 G HA2 -0.286 3.788 3.960 0.190 0.000 0.237 331 G HA3 -0.286 3.788 3.960 0.190 0.000 0.237 331 G C -0.089 174.884 174.900 0.122 0.000 1.002 331 G CA -0.170 44.992 45.100 0.102 0.000 0.702 331 G HN 0.284 nan 8.290 nan 0.000 0.515 332 C N 0.658 120.057 119.300 0.164 0.000 2.629 332 C HA 0.329 4.903 4.460 0.190 0.000 0.410 332 C C 1.857 176.915 174.990 0.115 0.000 1.339 332 C CA -0.088 59.005 59.018 0.124 0.000 1.810 332 C CB 0.516 28.325 27.740 0.114 0.000 2.549 332 C HN 0.616 nan 8.230 nan 0.000 0.589 333 E N 0.575 120.821 120.200 0.077 0.000 2.216 333 E HA -0.071 4.393 4.350 0.190 0.000 0.192 333 E C 1.108 177.760 176.600 0.087 0.000 0.988 333 E CA 0.955 57.390 56.400 0.059 0.000 0.834 333 E CB 0.276 29.985 29.700 0.015 0.000 0.772 333 E HN 0.893 nan 8.360 nan 0.000 0.479 334 T N -1.778 112.850 114.554 0.124 0.000 2.930 334 T HA 0.431 4.895 4.350 0.190 0.000 0.290 334 T C -0.773 174.060 174.700 0.221 0.000 1.052 334 T CA -1.013 61.213 62.100 0.210 0.000 1.017 334 T CB 2.278 71.332 68.868 0.310 0.000 1.137 334 T HN -0.185 nan 8.240 nan 0.000 0.511 335 Q N 1.131 121.059 119.800 0.212 0.000 2.320 335 Q HA 0.673 5.127 4.340 0.190 0.000 0.268 335 Q C -0.927 174.998 176.000 -0.124 0.000 1.023 335 Q CA -0.473 55.374 55.803 0.072 0.000 0.744 335 Q CB 1.285 30.064 28.738 0.068 0.000 1.246 335 Q HN 1.085 nan 8.270 nan 0.000 0.462 336 A N 3.387 126.028 122.820 -0.298 0.000 2.328 336 A HA 0.678 5.112 4.320 0.190 0.000 0.284 336 A C -0.820 176.505 177.584 -0.432 0.000 1.160 336 A CA -0.495 51.103 52.037 -0.731 0.000 0.818 336 A CB 0.833 19.330 19.000 -0.838 0.000 1.087 336 A HN 0.561 nan 8.150 nan 0.000 0.504 337 V N 4.038 123.706 119.914 -0.411 0.000 2.378 337 V HA 0.384 4.618 4.120 0.190 0.000 0.288 337 V C -0.517 175.509 176.094 -0.113 0.000 1.016 337 V CA -0.117 62.081 62.300 -0.171 0.000 0.840 337 V CB 0.853 32.616 31.823 -0.101 0.000 0.994 337 V HN 0.711 nan 8.190 nan 0.000 0.431 338 L N 7.474 128.645 121.223 -0.087 0.000 2.401 338 L HA 0.481 4.935 4.340 0.190 0.000 0.263 338 L C -2.634 174.380 176.870 0.241 0.000 1.004 338 L CA -1.417 53.415 54.840 -0.014 0.000 0.881 338 L CB 2.262 44.145 42.059 -0.293 0.000 1.219 338 L HN 0.397 nan 8.230 nan 0.000 0.441 339 P HA 0.147 nan 4.420 nan 0.000 0.297 339 P C -0.991 176.525 177.300 0.360 0.000 1.342 339 P CA -0.479 62.836 63.100 0.357 0.000 0.801 339 P CB 0.810 32.656 31.700 0.244 0.000 0.920 340 Y N 2.872 123.318 120.300 0.244 0.000 2.603 340 Y HA 0.221 4.885 4.550 0.191 0.000 0.341 340 Y C 0.809 176.801 175.900 0.153 0.000 1.272 340 Y CA 0.407 58.634 58.100 0.211 0.000 1.891 340 Y CB -0.428 38.199 38.460 0.278 0.000 1.910 340 Y HN 0.356 nan 8.280 nan 0.000 0.432 341 D N 1.041 121.563 120.400 0.204 0.000 2.484 341 D HA 0.012 4.766 4.640 0.190 0.000 0.206 341 D C 0.314 176.701 176.300 0.145 0.000 1.322 341 D CA -0.179 53.932 54.000 0.184 0.000 0.913 341 D CB 1.301 42.238 40.800 0.228 0.000 1.559 341 D HN 0.170 nan 8.370 nan 0.000 0.565 342 Q N 2.056 121.893 119.800 0.063 0.000 2.096 342 Q HA -0.154 4.300 4.340 0.190 0.000 0.204 342 Q C 1.387 177.490 176.000 0.172 0.000 0.982 342 Q CA 1.484 57.305 55.803 0.031 0.000 0.850 342 Q CB -0.153 28.506 28.738 -0.132 0.000 0.901 342 Q HN 0.711 nan 8.270 nan 0.000 0.422 343 Y N -0.648 119.755 120.300 0.171 0.000 2.315 343 Y HA -0.199 4.465 4.550 0.190 0.000 0.288 343 Y C 1.534 177.518 175.900 0.140 0.000 1.154 343 Y CA 0.030 58.234 58.100 0.174 0.000 1.229 343 Y CB 0.244 38.777 38.460 0.122 0.000 0.980 343 Y HN 0.051 nan 8.280 nan 0.000 0.540 344 L N 0.095 121.482 121.223 0.273 0.000 2.688 344 L HA 0.016 4.470 4.340 0.190 0.000 0.234 344 L C 1.501 178.479 176.870 0.180 0.000 1.192 344 L CA 0.542 55.481 54.840 0.167 0.000 0.984 344 L CB -1.104 41.006 42.059 0.086 0.000 1.232 344 L HN 0.363 nan 8.230 nan 0.000 0.465 345 H N -2.967 116.191 119.070 0.147 0.000 2.568 345 H HA -0.055 4.615 4.556 0.190 0.000 0.281 345 H C 1.944 177.345 175.328 0.122 0.000 1.028 345 H CA 0.961 57.080 56.048 0.119 0.000 1.199 345 H CB -0.073 29.732 29.762 0.071 0.000 1.352 345 H HN 0.101 nan 8.280 nan 0.000 0.605 346 R N -1.185 119.168 120.500 -0.245 0.000 2.476 346 R HA 0.186 4.640 4.340 0.190 0.000 0.276 346 R C 0.871 177.190 176.300 0.033 0.000 0.941 346 R CA -0.177 55.823 56.100 -0.166 0.000 1.088 346 R CB -0.465 29.621 30.300 -0.357 0.000 1.216 346 R HN 0.292 nan 8.270 nan 0.000 0.533 347 F N 0.766 120.704 119.950 -0.020 0.000 2.046 347 F HA -0.154 4.486 4.527 0.189 0.000 0.297 347 F C 2.015 177.934 175.800 0.197 0.000 1.123 347 F CA 2.001 60.059 58.000 0.095 0.000 1.199 347 F CB -0.536 38.554 39.000 0.151 0.000 0.972 347 F HN 0.107 nan 8.300 nan 0.000 0.474 348 A N 0.265 123.210 122.820 0.209 0.000 1.892 348 A HA -0.183 4.251 4.320 0.190 0.000 0.218 348 A C 2.404 179.999 177.584 0.019 0.000 1.188 348 A CA 2.371 54.457 52.037 0.081 0.000 0.631 348 A CB -1.681 17.370 19.000 0.086 0.000 0.822 348 A HN 0.536 nan 8.150 nan 0.000 0.447 349 A N -1.844 120.990 122.820 0.024 0.000 1.972 349 A HA -0.109 4.325 4.320 0.190 0.000 0.219 349 A C 2.105 179.631 177.584 -0.096 0.000 1.169 349 A CA 1.687 53.713 52.037 -0.018 0.000 0.635 349 A CB -0.788 18.209 19.000 -0.004 0.000 0.810 349 A HN 0.779 nan 8.150 nan 0.000 0.446 350 Y N -0.592 119.549 120.300 -0.264 0.000 2.165 350 Y HA -0.216 4.447 4.550 0.189 0.000 0.286 350 Y C 1.690 177.262 175.900 -0.547 0.000 1.155 350 Y CA 1.912 59.741 58.100 -0.451 0.000 1.164 350 Y CB -0.421 37.655 38.460 -0.639 0.000 0.978 350 Y HN 0.293 nan 8.280 nan 0.000 0.513 351 F N 0.145 119.872 119.950 -0.370 0.000 2.710 351 F HA -0.065 4.576 4.527 0.191 0.000 0.298 351 F C 2.204 177.824 175.800 -0.299 0.000 1.137 351 F CA 0.570 58.322 58.000 -0.412 0.000 1.444 351 F CB -0.168 38.569 39.000 -0.438 0.000 1.111 351 F HN 0.105 nan 8.300 nan 0.000 0.580 352 Q N 0.163 119.906 119.800 -0.095 0.000 2.050 352 Q HA -0.290 4.164 4.340 0.190 0.000 0.202 352 Q C 2.161 178.091 176.000 -0.116 0.000 0.980 352 Q CA 1.848 57.615 55.803 -0.059 0.000 0.840 352 Q CB -0.373 28.340 28.738 -0.042 0.000 0.898 352 Q HN 0.520 nan 8.270 nan 0.000 0.424 353 Q N 0.264 119.931 119.800 -0.222 0.000 2.016 353 Q HA -0.142 4.312 4.340 0.190 0.000 0.200 353 Q C 2.140 177.957 176.000 -0.305 0.000 0.978 353 Q CA 1.542 57.188 55.803 -0.262 0.000 0.833 353 Q CB -0.381 28.148 28.738 -0.347 0.000 0.895 353 Q HN 0.407 nan 8.270 nan 0.000 0.427 354 G N 1.024 109.539 108.800 -0.474 0.000 2.529 354 G HA2 -0.344 3.730 3.960 0.190 0.000 0.219 354 G HA3 -0.344 3.730 3.960 0.190 0.000 0.219 354 G C 1.234 176.068 174.900 -0.110 0.000 1.177 354 G CA 1.230 46.080 45.100 -0.418 0.000 0.773 354 G HN 0.435 nan 8.290 nan 0.000 0.573 355 D N 0.047 120.446 120.400 -0.002 0.000 2.113 355 D HA 0.008 4.762 4.640 0.190 0.000 0.206 355 D C 2.866 179.191 176.300 0.042 0.000 0.979 355 D CA 0.732 54.770 54.000 0.064 0.000 0.862 355 D CB -0.194 40.649 40.800 0.073 0.000 1.013 355 D HN 0.273 nan 8.370 nan 0.000 0.455 356 M N 0.615 120.222 119.600 0.011 0.000 2.106 356 M HA -0.154 4.440 4.480 0.190 0.000 0.259 356 M C 2.096 178.392 176.300 -0.007 0.000 1.068 356 M CA 1.278 56.582 55.300 0.006 0.000 1.100 356 M CB -0.233 32.362 32.600 -0.010 0.000 1.351 356 M HN -0.020 nan 8.290 nan 0.000 0.404 357 E N 0.139 120.315 120.200 -0.040 0.000 2.153 357 E HA -0.105 4.359 4.350 0.190 0.000 0.194 357 E C 2.086 178.678 176.600 -0.012 0.000 0.988 357 E CA 1.258 57.634 56.400 -0.039 0.000 0.811 357 E CB 0.043 29.693 29.700 -0.083 0.000 0.746 357 E HN 0.453 nan 8.360 nan 0.000 0.466 358 S N 1.257 116.952 115.700 -0.008 0.000 2.325 358 S HA -0.026 4.558 4.470 0.190 0.000 0.214 358 S C 1.338 175.953 174.600 0.026 0.000 1.031 358 S CA 0.648 58.842 58.200 -0.009 0.000 0.972 358 S CB -0.074 63.126 63.200 0.001 0.000 0.908 358 S HN 0.212 nan 8.310 nan 0.000 0.453 359 N N 1.437 120.187 118.700 0.084 0.000 2.313 359 N HA 0.170 5.024 4.740 0.190 0.000 0.207 359 N C 0.331 175.874 175.510 0.055 0.000 1.141 359 N CA 0.040 53.175 53.050 0.142 0.000 0.830 359 N CB 0.181 38.878 38.487 0.349 0.000 1.008 359 N HN 0.349 nan 8.380 nan 0.000 0.481 360 G N 0.475 109.296 108.800 0.035 0.000 3.506 360 G HA2 0.284 4.358 3.960 0.190 0.000 0.268 360 G HA3 0.284 4.358 3.960 0.190 0.000 0.268 360 G C 0.058 174.984 174.900 0.044 0.000 0.959 360 G CA -0.155 44.950 45.100 0.008 0.000 1.823 360 G HN -0.015 nan 8.290 nan 0.000 0.615 361 K N -0.317 120.111 120.400 0.048 0.000 2.443 361 K HA 0.495 4.929 4.320 0.190 0.000 0.251 361 K C -0.175 176.509 176.600 0.140 0.000 0.972 361 K CA -0.936 55.429 56.287 0.130 0.000 0.833 361 K CB 1.831 34.401 32.500 0.116 0.000 1.317 361 K HN 0.332 nan 8.250 nan 0.000 0.441 362 Y N -0.810 119.458 120.300 -0.053 0.000 2.563 362 Y HA 0.527 5.191 4.550 0.190 0.000 0.250 362 Y C -0.341 175.515 175.900 -0.073 0.000 1.126 362 Y CA -0.661 57.380 58.100 -0.098 0.000 1.231 362 Y CB 0.828 39.233 38.460 -0.092 0.000 1.288 362 Y HN 0.100 nan 8.280 nan 0.000 0.537 363 I N 3.384 123.737 120.570 -0.363 0.000 2.389 363 I HA 0.235 4.519 4.170 0.190 0.000 0.288 363 I C 0.593 176.636 176.117 -0.123 0.000 0.999 363 I CA -0.766 60.314 61.300 -0.367 0.000 1.129 363 I CB 1.390 39.119 38.000 -0.452 0.000 1.288 363 I HN 0.300 nan 8.210 nan 0.000 0.444 364 T N 2.722 117.228 114.554 -0.080 0.000 2.732 364 T HA 0.239 4.704 4.350 0.190 0.000 0.287 364 T C 1.100 175.808 174.700 0.012 0.000 0.993 364 T CA -0.335 61.767 62.100 0.004 0.000 0.966 364 T CB 1.179 70.062 68.868 0.025 0.000 1.047 364 T HN 0.545 nan 8.240 nan 0.000 0.527 365 K N 0.171 120.598 120.400 0.045 0.000 2.283 365 K HA -0.044 4.390 4.320 0.190 0.000 0.202 365 K C 2.464 179.081 176.600 0.029 0.000 1.048 365 K CA 1.199 57.517 56.287 0.052 0.000 0.948 365 K CB -0.156 32.386 32.500 0.070 0.000 0.742 365 K HN 0.732 nan 8.250 nan 0.000 0.458 366 S N -1.122 114.587 115.700 0.015 0.000 2.528 366 S HA 0.106 4.690 4.470 0.190 0.000 0.219 366 S C 1.373 175.964 174.600 -0.016 0.000 0.985 366 S CA 0.404 58.608 58.200 0.005 0.000 0.914 366 S CB 0.511 63.716 63.200 0.008 0.000 0.776 366 S HN 0.380 nan 8.310 nan 0.000 0.526 367 G N 0.691 109.470 108.800 -0.035 0.000 2.159 367 G HA2 -0.042 4.032 3.960 0.190 0.000 0.227 367 G HA3 -0.042 4.032 3.960 0.190 0.000 0.227 367 G C 0.222 175.073 174.900 -0.082 0.000 0.986 367 G CA -0.130 44.929 45.100 -0.068 0.000 0.651 367 G HN 1.191 nan 8.290 nan 0.000 0.523 368 A N 0.132 122.914 122.820 -0.063 0.000 2.351 368 A HA 0.715 5.149 4.320 0.190 0.000 0.257 368 A C 0.813 178.335 177.584 -0.104 0.000 1.087 368 A CA -0.194 51.807 52.037 -0.060 0.000 0.798 368 A CB 0.452 19.436 19.000 -0.027 0.000 1.033 368 A HN 0.350 nan 8.150 nan 0.000 0.488 369 R N 1.652 122.096 120.500 -0.093 0.000 2.267 369 R HA 0.302 4.756 4.340 0.190 0.000 0.319 369 R C -0.555 175.679 176.300 -0.111 0.000 1.067 369 R CA -0.144 55.889 56.100 -0.112 0.000 0.936 369 R CB 0.481 30.753 30.300 -0.047 0.000 1.006 369 R HN 0.527 nan 8.270 nan 0.000 0.452 370 V N 4.865 124.680 119.914 -0.165 0.000 2.788 370 V HA -0.104 4.130 4.120 0.190 0.000 0.307 370 V C 1.033 176.959 176.094 -0.280 0.000 1.069 370 V CA 0.702 62.809 62.300 -0.322 0.000 1.173 370 V CB 0.818 32.386 31.823 -0.424 0.000 0.925 370 V HN 0.788 nan 8.190 nan 0.000 0.492 371 D N 2.103 122.298 120.400 -0.341 0.000 2.650 371 D HA 0.189 4.944 4.640 0.190 0.000 0.265 371 D C -0.158 176.110 176.300 -0.054 0.000 1.339 371 D CA -0.303 53.623 54.000 -0.125 0.000 0.816 371 D CB 0.029 40.826 40.800 -0.005 0.000 1.091 371 D HN 0.836 nan 8.370 nan 0.000 0.483 372 H N -3.212 115.849 119.070 -0.014 0.000 3.017 372 H HA 0.510 5.181 4.556 0.191 0.000 0.346 372 H C -0.495 174.765 175.328 -0.113 0.000 1.286 372 H CA -0.953 55.087 56.048 -0.013 0.000 1.120 372 H CB 0.423 30.185 29.762 -0.000 0.000 1.860 372 H HN -0.315 nan 8.280 nan 0.000 0.542 373 Q N 0.801 120.649 119.800 0.081 0.000 2.432 373 Q HA 0.275 4.729 4.340 0.190 0.000 0.264 373 Q C 0.385 176.154 176.000 -0.386 0.000 1.035 373 Q CA 0.840 56.590 55.803 -0.088 0.000 0.908 373 Q CB 1.333 30.065 28.738 -0.010 0.000 1.280 373 Q HN 1.004 nan 8.270 nan 0.000 0.455 374 T N -2.842 111.342 114.554 -0.617 0.000 2.586 374 T HA 0.554 5.018 4.350 0.190 0.000 0.224 374 T C 0.498 174.596 174.700 -1.003 0.000 0.878 374 T CA -0.269 60.998 62.100 -1.387 0.000 1.153 374 T CB -0.203 68.163 68.868 -0.837 0.000 1.777 374 T HN 0.603 nan 8.240 nan 0.000 0.522 375 G N 3.433 111.849 108.800 -0.640 0.000 2.187 375 G HA2 0.406 4.480 3.960 0.190 0.000 0.239 375 G HA3 0.406 4.480 3.960 0.190 0.000 0.239 375 G C -2.061 172.841 174.900 0.003 0.000 1.200 375 G CA -0.532 44.528 45.100 -0.067 0.000 0.888 375 G HN 0.718 nan 8.290 nan 0.000 0.482 376 P HA 0.335 nan 4.420 nan 0.000 0.278 376 P C -0.066 177.287 177.300 0.089 0.000 1.266 376 P CA -0.670 62.497 63.100 0.111 0.000 0.807 376 P CB 1.423 33.227 31.700 0.173 0.000 1.094 377 I N 0.779 121.402 120.570 0.088 0.000 2.352 377 I HA 0.139 4.423 4.170 0.190 0.000 0.290 377 I C 0.211 176.437 176.117 0.182 0.000 1.036 377 I CA -0.643 60.708 61.300 0.086 0.000 1.336 377 I CB 0.997 39.017 38.000 0.034 0.000 1.407 377 I HN -0.020 nan 8.210 nan 0.000 0.497 378 V N 7.542 127.547 119.914 0.151 0.000 2.427 378 V HA 0.454 4.688 4.120 0.190 0.000 0.286 378 V C -0.313 175.918 176.094 0.228 0.000 1.034 378 V CA -0.318 62.073 62.300 0.152 0.000 0.893 378 V CB 1.173 33.021 31.823 0.041 0.000 0.982 378 V HN 0.779 nan 8.190 nan 0.000 0.452 379 W N 3.074 124.334 121.300 -0.066 0.000 3.018 379 W HA 0.900 5.676 4.660 0.193 0.000 0.352 379 W C -0.230 176.245 176.519 -0.072 0.000 1.230 379 W CA -0.902 56.392 57.345 -0.085 0.000 1.162 379 W CB 1.422 30.800 29.460 -0.136 0.000 1.483 379 W HN 0.995 nan 8.180 nan 0.000 0.584 380 G N 0.877 109.652 108.800 -0.043 0.000 2.347 380 G HA2 0.370 4.444 3.960 0.190 0.000 0.303 380 G HA3 0.370 4.444 3.960 0.190 0.000 0.303 380 G C -2.456 172.502 174.900 0.096 0.000 1.481 380 G CA -0.830 44.152 45.100 -0.196 0.000 0.914 380 G HN 0.597 nan 8.290 nan 0.000 0.638 381 E N 0.045 120.382 120.200 0.228 0.000 2.383 381 E HA 0.759 5.223 4.350 0.190 0.000 0.275 381 E C -2.288 174.426 176.600 0.190 0.000 0.918 381 E CA -1.417 55.147 56.400 0.273 0.000 0.764 381 E CB 3.191 33.150 29.700 0.432 0.000 1.252 381 E HN 0.420 nan 8.360 nan 0.000 0.449 382 P HA 0.294 nan 4.420 nan 0.000 0.307 382 P C 0.504 177.717 177.300 -0.145 0.000 1.306 382 P CA 0.326 63.452 63.100 0.042 0.000 0.742 382 P CB 0.057 31.824 31.700 0.112 0.000 1.349 383 G N -0.348 108.328 108.800 -0.207 0.000 2.568 383 G HA2 -0.318 3.756 3.960 0.190 0.000 0.334 383 G HA3 -0.318 3.756 3.960 0.190 0.000 0.334 383 G C 0.985 175.436 174.900 -0.749 0.000 1.348 383 G CA 1.728 46.612 45.100 -0.359 0.000 0.949 383 G HN 0.760 nan 8.290 nan 0.000 0.532 384 T N -1.706 112.604 114.554 -0.407 0.000 3.081 384 T HA 0.121 4.585 4.350 0.190 0.000 0.250 384 T C 1.756 176.330 174.700 -0.211 0.000 1.100 384 T CA 1.086 63.007 62.100 -0.298 0.000 1.038 384 T CB -0.133 68.728 68.868 -0.013 0.000 0.962 384 T HN 0.580 nan 8.240 nan 0.000 0.516 385 N N 2.065 120.644 118.700 -0.201 0.000 2.094 385 N HA -0.128 4.726 4.740 0.190 0.000 0.191 385 N C 2.175 177.536 175.510 -0.249 0.000 1.023 385 N CA 1.581 54.544 53.050 -0.146 0.000 0.857 385 N CB -0.555 37.868 38.487 -0.107 0.000 1.013 385 N HN 0.614 nan 8.380 nan 0.000 0.426 386 G N 1.310 109.829 108.800 -0.468 0.000 2.422 386 G HA2 -0.264 3.811 3.960 0.190 0.000 0.218 386 G HA3 -0.264 3.811 3.960 0.190 0.000 0.218 386 G C 1.396 175.528 174.900 -1.280 0.000 1.146 386 G CA 0.458 44.985 45.100 -0.954 0.000 0.769 386 G HN 0.378 nan 8.290 nan 0.000 0.547 387 Q N -0.574 118.365 119.800 -1.435 0.000 2.308 387 Q HA -0.126 4.329 4.340 0.190 0.000 0.209 387 Q C 1.849 177.467 176.000 -0.638 0.000 0.985 387 Q CA 1.192 56.289 55.803 -1.178 0.000 0.881 387 Q CB -0.101 28.206 28.738 -0.719 0.000 0.917 387 Q HN 0.680 nan 8.270 nan 0.000 0.443 388 H N -2.686 116.159 119.070 -0.376 0.000 2.740 388 H HA 0.307 4.976 4.556 0.190 0.000 0.265 388 H C 1.226 176.475 175.328 -0.131 0.000 0.978 388 H CA 0.607 56.544 56.048 -0.185 0.000 1.198 388 H CB 0.800 30.475 29.762 -0.145 0.000 1.467 388 H HN 0.239 nan 8.280 nan 0.000 0.511 389 A N 0.827 123.583 122.820 -0.107 0.000 1.938 389 A HA 0.089 4.523 4.320 0.190 0.000 0.207 389 A C 1.292 178.966 177.584 0.148 0.000 1.292 389 A CA 0.454 52.501 52.037 0.017 0.000 0.700 389 A CB -0.165 18.881 19.000 0.078 0.000 0.947 389 A HN 0.285 nan 8.150 nan 0.000 0.476 390 F N -5.046 115.058 119.950 0.258 0.000 2.915 390 F HA 0.445 5.085 4.527 0.189 0.000 0.347 390 F C 1.080 177.144 175.800 0.441 0.000 1.104 390 F CA -0.903 57.288 58.000 0.318 0.000 1.126 390 F CB -0.144 39.067 39.000 0.352 0.000 1.145 390 F HN 0.008 nan 8.300 nan 0.000 0.541 391 Y N 1.995 122.313 120.300 0.029 0.000 2.315 391 Y HA -0.219 4.445 4.550 0.190 0.000 0.288 391 Y C 2.750 178.867 175.900 0.362 0.000 1.154 391 Y CA 1.630 59.878 58.100 0.245 0.000 1.229 391 Y CB -0.959 37.615 38.460 0.191 0.000 0.980 391 Y HN 0.347 nan 8.280 nan 0.000 0.540 392 Q N 0.643 120.678 119.800 0.392 0.000 2.096 392 Q HA -0.238 4.216 4.340 0.190 0.000 0.208 392 Q C 2.219 178.373 176.000 0.256 0.000 0.993 392 Q CA 2.151 58.119 55.803 0.274 0.000 0.862 392 Q CB -0.852 27.990 28.738 0.174 0.000 0.915 392 Q HN 0.630 nan 8.270 nan 0.000 0.416 393 L N -0.767 120.613 121.223 0.263 0.000 2.291 393 L HA 0.033 4.487 4.340 0.190 0.000 0.214 393 L C 1.962 178.949 176.870 0.196 0.000 1.120 393 L CA 0.658 55.615 54.840 0.194 0.000 0.799 393 L CB -0.050 42.109 42.059 0.166 0.000 0.925 393 L HN 0.345 nan 8.230 nan 0.000 0.446 394 I N -0.972 119.753 120.570 0.258 0.000 2.353 394 I HA -0.252 4.032 4.170 0.190 0.000 0.248 394 I C 2.116 178.266 176.117 0.056 0.000 1.119 394 I CA 1.037 62.419 61.300 0.138 0.000 1.417 394 I CB -0.383 37.646 38.000 0.048 0.000 1.078 394 I HN 0.325 nan 8.210 nan 0.000 0.421 395 H N 0.519 119.683 119.070 0.156 0.000 2.317 395 H HA -0.014 4.656 4.556 0.190 0.000 0.304 395 H C 1.327 176.696 175.328 0.070 0.000 1.067 395 H CA 1.150 57.307 56.048 0.181 0.000 1.352 395 H CB 0.169 30.146 29.762 0.358 0.000 1.398 395 H HN 0.271 nan 8.280 nan 0.000 0.510 396 Q N 0.280 120.162 119.800 0.137 0.000 2.172 396 Q HA 0.228 4.682 4.340 0.190 0.000 0.217 396 Q C 0.630 176.638 176.000 0.013 0.000 0.832 396 Q CA -0.167 55.626 55.803 -0.017 0.000 1.010 396 Q CB 1.801 30.444 28.738 -0.159 0.000 1.133 396 Q HN 0.331 nan 8.270 nan 0.000 0.489 397 G N 0.821 109.652 108.800 0.053 0.000 2.504 397 G HA2 0.143 4.217 3.960 0.190 0.000 0.257 397 G HA3 0.143 4.217 3.960 0.190 0.000 0.257 397 G C 0.637 175.552 174.900 0.024 0.000 1.451 397 G CA 0.184 45.308 45.100 0.041 0.000 1.059 397 G HN 0.218 nan 8.290 nan 0.000 0.550 398 T N -2.392 112.173 114.554 0.019 0.000 3.200 398 T HA 0.373 4.837 4.350 0.190 0.000 0.284 398 T C 0.070 174.780 174.700 0.016 0.000 1.009 398 T CA -0.406 61.703 62.100 0.014 0.000 0.907 398 T CB 0.128 69.001 68.868 0.009 0.000 1.120 398 T HN 0.259 nan 8.240 nan 0.000 0.534 399 K N 1.474 121.885 120.400 0.018 0.000 2.270 399 K HA 0.481 4.915 4.320 0.190 0.000 0.255 399 K C -0.967 175.642 176.600 0.015 0.000 0.936 399 K CA -0.781 55.516 56.287 0.017 0.000 0.809 399 K CB 2.615 35.120 32.500 0.008 0.000 1.131 399 K HN 0.262 nan 8.250 nan 0.000 0.427 400 M N 4.181 123.783 119.600 0.004 0.000 2.146 400 M HA 0.305 4.899 4.480 0.190 0.000 0.352 400 M C -1.051 175.221 176.300 -0.045 0.000 1.343 400 M CA -0.099 55.173 55.300 -0.046 0.000 1.115 400 M CB 0.134 32.689 32.600 -0.075 0.000 1.657 400 M HN 0.561 nan 8.290 nan 0.000 0.471 401 I N 7.853 128.388 120.570 -0.059 0.000 2.521 401 I HA 0.351 4.636 4.170 0.190 0.000 0.277 401 I C -2.289 173.771 176.117 -0.095 0.000 1.054 401 I CA -2.016 59.280 61.300 -0.007 0.000 1.117 401 I CB 1.459 39.542 38.000 0.138 0.000 1.217 401 I HN 0.482 nan 8.210 nan 0.000 0.469 402 P HA 0.028 nan 4.420 nan 0.000 0.264 402 P C -0.887 176.364 177.300 -0.082 0.000 1.193 402 P CA 0.048 63.014 63.100 -0.224 0.000 0.763 402 P CB 0.346 31.932 31.700 -0.189 0.000 0.810 403 C N 3.231 122.514 119.300 -0.030 0.000 2.441 403 C HA 0.354 4.928 4.460 0.190 0.000 0.318 403 C C -0.252 174.817 174.990 0.132 0.000 1.222 403 C CA -0.328 58.683 59.018 -0.011 0.000 1.474 403 C CB 1.220 28.976 27.740 0.027 0.000 2.125 403 C HN 0.489 nan 8.230 nan 0.000 0.479 404 D N 1.986 122.425 120.400 0.066 0.000 2.373 404 D HA 0.487 5.242 4.640 0.190 0.000 0.227 404 D C -0.755 175.657 176.300 0.187 0.000 1.091 404 D CA 0.068 54.193 54.000 0.210 0.000 0.840 404 D CB 0.487 41.425 40.800 0.231 0.000 1.060 404 D HN 0.260 nan 8.370 nan 0.000 0.502 405 F N 2.552 122.597 119.950 0.157 0.000 2.410 405 F HA 0.426 5.066 4.527 0.188 0.000 0.349 405 F C -0.140 175.951 175.800 0.485 0.000 1.117 405 F CA -0.726 57.410 58.000 0.226 0.000 1.104 405 F CB 0.740 39.611 39.000 -0.215 0.000 1.122 405 F HN 0.060 nan 8.300 nan 0.000 0.483 406 L N 5.087 126.713 121.223 0.671 0.000 2.354 406 L HA 0.721 5.176 4.340 0.190 0.000 0.269 406 L C -0.691 176.330 176.870 0.251 0.000 1.005 406 L CA -0.655 54.493 54.840 0.513 0.000 0.819 406 L CB 2.206 44.560 42.059 0.493 0.000 1.311 406 L HN 0.579 nan 8.230 nan 0.000 0.423 407 I N 2.343 122.703 120.570 -0.349 0.000 2.771 407 I HA 0.426 4.710 4.170 0.190 0.000 0.291 407 I C -2.890 172.499 176.117 -1.215 0.000 1.527 407 I CA -1.386 59.524 61.300 -0.649 0.000 1.024 407 I CB 3.247 40.635 38.000 -1.021 0.000 1.388 407 I HN 0.417 nan 8.210 nan 0.000 0.447 408 P HA 0.193 nan 4.420 nan 0.000 0.288 408 P C 0.426 177.621 177.300 -0.176 0.000 1.267 408 P CA -0.272 62.535 63.100 -0.489 0.000 0.815 408 P CB 2.306 34.065 31.700 0.099 0.000 0.989 409 V N 2.060 121.897 119.914 -0.128 0.000 2.295 409 V HA -0.188 4.046 4.120 0.190 0.000 0.246 409 V C 1.390 177.578 176.094 0.156 0.000 1.049 409 V CA 1.868 64.162 62.300 -0.010 0.000 1.024 409 V CB -1.009 30.801 31.823 -0.021 0.000 0.648 409 V HN 0.668 nan 8.190 nan 0.000 0.447 410 Q N 0.402 120.231 119.800 0.049 0.000 2.353 410 Q HA 0.509 4.964 4.340 0.190 0.000 0.268 410 Q C -0.568 175.288 176.000 -0.240 0.000 1.045 410 Q CA -0.556 55.207 55.803 -0.067 0.000 0.811 410 Q CB 1.742 30.467 28.738 -0.021 0.000 1.305 410 Q HN 0.383 nan 8.270 nan 0.000 0.447 411 T N -0.250 113.981 114.554 -0.538 0.000 2.824 411 T HA 0.138 4.602 4.350 0.190 0.000 0.277 411 T C 0.937 175.513 174.700 -0.206 0.000 0.975 411 T CA -0.709 61.150 62.100 -0.402 0.000 0.966 411 T CB 0.935 69.519 68.868 -0.473 0.000 1.054 411 T HN 0.556 nan 8.240 nan 0.000 0.533 412 Q N -0.275 119.430 119.800 -0.158 0.000 2.432 412 Q HA 0.031 4.485 4.340 0.190 0.000 0.205 412 Q C -0.026 175.618 176.000 -0.594 0.000 0.945 412 Q CA 1.022 56.638 55.803 -0.313 0.000 0.924 412 Q CB -0.051 28.551 28.738 -0.227 0.000 1.016 412 Q HN 0.796 nan 8.270 nan 0.000 0.503 413 H N 0.466 119.507 119.070 -0.047 0.000 2.429 413 H HA 0.164 4.835 4.556 0.191 0.000 0.231 413 H C -2.077 173.204 175.328 -0.079 0.000 1.416 413 H CA -1.410 54.600 56.048 -0.065 0.000 1.443 413 H CB 0.812 30.529 29.762 -0.075 0.000 1.591 413 H HN -0.017 nan 8.280 nan 0.000 0.507 414 P HA -0.004 nan 4.420 nan 0.000 0.232 414 P C -0.005 177.309 177.300 0.023 0.000 1.738 414 P CA -0.274 62.831 63.100 0.010 0.000 0.948 414 P CB -0.843 30.852 31.700 -0.010 0.000 1.943 415 I N -3.297 117.277 120.570 0.007 0.000 3.060 415 I HA 0.216 4.500 4.170 0.190 0.000 0.285 415 I C 1.135 177.263 176.117 0.019 0.000 1.190 415 I CA -0.491 60.794 61.300 -0.024 0.000 1.363 415 I CB -0.267 37.658 38.000 -0.125 0.000 1.396 415 I HN 0.012 nan 8.210 nan 0.000 0.607 416 R N 1.479 121.995 120.500 0.026 0.000 3.516 416 R HA -0.192 4.262 4.340 0.190 0.000 0.271 416 R C -0.310 176.030 176.300 0.068 0.000 1.098 416 R CA 0.692 56.833 56.100 0.067 0.000 0.732 416 R CB -1.320 29.068 30.300 0.148 0.000 1.152 416 R HN 0.804 nan 8.270 nan 0.000 0.455 417 K N -1.858 118.569 120.400 0.046 0.000 3.071 417 K HA -0.239 4.196 4.320 0.190 0.000 0.265 417 K C 0.814 177.447 176.600 0.056 0.000 1.060 417 K CA 1.494 57.805 56.287 0.041 0.000 0.767 417 K CB -2.122 30.397 32.500 0.032 0.000 1.241 417 K HN 0.931 nan 8.250 nan 0.000 0.486 418 G N 0.173 109.019 108.800 0.077 0.000 2.143 418 G HA2 -0.360 3.714 3.960 0.190 0.000 0.248 418 G HA3 -0.360 3.714 3.960 0.190 0.000 0.248 418 G C 0.713 175.691 174.900 0.129 0.000 0.991 418 G CA 0.437 45.602 45.100 0.107 0.000 0.689 418 G HN 0.402 nan 8.290 nan 0.000 0.522 419 L N -0.872 120.430 121.223 0.131 0.000 2.056 419 L HA -0.053 4.402 4.340 0.190 0.000 0.207 419 L C 2.555 179.491 176.870 0.109 0.000 1.078 419 L CA 2.561 57.461 54.840 0.100 0.000 0.749 419 L CB -0.277 41.833 42.059 0.084 0.000 0.901 419 L HN 0.450 nan 8.230 nan 0.000 0.433 420 H N -1.700 117.403 119.070 0.055 0.000 2.293 420 H HA -0.230 4.440 4.556 0.190 0.000 0.300 420 H C 2.146 177.533 175.328 0.098 0.000 1.082 420 H CA 2.100 58.185 56.048 0.063 0.000 1.308 420 H CB -0.251 29.547 29.762 0.059 0.000 1.375 420 H HN 0.386 nan 8.280 nan 0.000 0.495 421 H N 0.571 119.731 119.070 0.151 0.000 2.491 421 H HA -0.045 4.624 4.556 0.188 0.000 0.290 421 H C 2.177 177.537 175.328 0.052 0.000 1.050 421 H CA 1.428 57.528 56.048 0.086 0.000 1.309 421 H CB 0.158 29.955 29.762 0.058 0.000 1.392 421 H HN 0.262 nan 8.280 nan 0.000 0.554 422 K N 0.095 120.514 120.400 0.032 0.000 2.057 422 K HA -0.072 4.362 4.320 0.190 0.000 0.206 422 K C 1.951 178.521 176.600 -0.050 0.000 1.050 422 K CA 1.556 57.824 56.287 -0.032 0.000 0.935 422 K CB -0.067 32.437 32.500 0.008 0.000 0.715 422 K HN 0.317 nan 8.250 nan 0.000 0.439 423 I N 1.493 122.049 120.570 -0.023 0.000 2.315 423 I HA -0.245 4.039 4.170 0.190 0.000 0.248 423 I C 2.372 178.496 176.117 0.011 0.000 1.117 423 I CA 0.418 61.707 61.300 -0.019 0.000 1.404 423 I CB -0.189 37.787 38.000 -0.041 0.000 1.071 423 I HN 0.294 nan 8.210 nan 0.000 0.419 424 L N 0.985 122.216 121.223 0.013 0.000 2.046 424 L HA -0.194 4.260 4.340 0.190 0.000 0.208 424 L C 2.429 179.329 176.870 0.051 0.000 1.077 424 L CA 2.050 56.939 54.840 0.081 0.000 0.747 424 L CB -0.572 41.535 42.059 0.081 0.000 0.896 424 L HN 0.255 nan 8.230 nan 0.000 0.432 425 L N -0.216 120.917 121.223 -0.150 0.000 2.017 425 L HA -0.178 4.276 4.340 0.190 0.000 0.208 425 L C 2.852 179.719 176.870 -0.006 0.000 1.073 425 L CA 1.227 55.975 54.840 -0.153 0.000 0.745 425 L CB -0.733 41.168 42.059 -0.263 0.000 0.894 425 L HN 0.295 nan 8.230 nan 0.000 0.432 426 A N 0.168 122.976 122.820 -0.021 0.000 1.883 426 A HA -0.246 4.188 4.320 0.190 0.000 0.217 426 A C 2.100 179.686 177.584 0.004 0.000 1.186 426 A CA 2.074 54.101 52.037 -0.016 0.000 0.624 426 A CB -0.712 18.273 19.000 -0.025 0.000 0.822 426 A HN 0.489 nan 8.150 nan 0.000 0.444 427 N N -1.254 117.483 118.700 0.061 0.000 2.120 427 N HA -0.162 4.692 4.740 0.190 0.000 0.188 427 N C 1.634 177.165 175.510 0.035 0.000 1.024 427 N CA 1.674 54.789 53.050 0.108 0.000 0.852 427 N CB -0.429 38.206 38.487 0.248 0.000 1.003 427 N HN 0.566 nan 8.380 nan 0.000 0.424 428 F N 2.214 122.031 119.950 -0.221 0.000 2.120 428 F HA -0.158 4.482 4.527 0.188 0.000 0.300 428 F C 2.130 177.682 175.800 -0.414 0.000 1.095 428 F CA 1.258 58.895 58.000 -0.604 0.000 1.249 428 F CB -0.293 38.384 39.000 -0.538 0.000 0.995 428 F HN -0.066 nan 8.300 nan 0.000 0.480 429 L N -0.246 120.884 121.223 -0.154 0.000 2.044 429 L HA -0.097 4.357 4.340 0.190 0.000 0.205 429 L C 2.843 179.534 176.870 -0.297 0.000 1.075 429 L CA 1.045 55.747 54.840 -0.230 0.000 0.747 429 L CB -1.189 40.826 42.059 -0.073 0.000 0.903 429 L HN 0.220 nan 8.230 nan 0.000 0.435 430 A N -0.780 121.921 122.820 -0.199 0.000 1.933 430 A HA -0.202 4.232 4.320 0.190 0.000 0.218 430 A C 2.261 179.731 177.584 -0.190 0.000 1.175 430 A CA 1.210 53.145 52.037 -0.171 0.000 0.628 430 A CB -0.330 18.608 19.000 -0.103 0.000 0.814 430 A HN 0.379 nan 8.150 nan 0.000 0.444 431 Q N -0.283 119.390 119.800 -0.210 0.000 2.050 431 Q HA -0.145 4.309 4.340 0.190 0.000 0.202 431 Q C 2.424 178.197 176.000 -0.377 0.000 0.980 431 Q CA 2.292 58.008 55.803 -0.145 0.000 0.840 431 Q CB -1.070 27.703 28.738 0.059 0.000 0.898 431 Q HN 0.874 nan 8.270 nan 0.000 0.424 432 T N -1.701 112.418 114.554 -0.726 0.000 2.867 432 T HA -0.116 4.348 4.350 0.190 0.000 0.268 432 T C 1.709 176.177 174.700 -0.387 0.000 1.057 432 T CA 1.299 62.993 62.100 -0.676 0.000 1.136 432 T CB -0.044 68.339 68.868 -0.809 0.000 0.874 432 T HN 0.352 nan 8.240 nan 0.000 0.466 433 E N 1.576 121.572 120.200 -0.341 0.000 2.051 433 E HA -0.081 4.384 4.350 0.190 0.000 0.192 433 E C 2.477 178.957 176.600 -0.199 0.000 0.991 433 E CA 1.041 57.279 56.400 -0.270 0.000 0.799 433 E CB -0.471 29.084 29.700 -0.240 0.000 0.748 433 E HN 0.618 nan 8.360 nan 0.000 0.449 434 A N 0.856 123.585 122.820 -0.152 0.000 1.902 434 A HA -0.148 4.286 4.320 0.190 0.000 0.217 434 A C 2.081 179.662 177.584 -0.004 0.000 1.181 434 A CA 0.998 52.985 52.037 -0.082 0.000 0.623 434 A CB -0.553 18.424 19.000 -0.039 0.000 0.818 434 A HN 0.327 nan 8.150 nan 0.000 0.443 435 L N -0.944 120.246 121.223 -0.055 0.000 2.191 435 L HA -0.112 4.342 4.340 0.190 0.000 0.212 435 L C 2.424 179.252 176.870 -0.071 0.000 1.103 435 L CA 1.770 56.541 54.840 -0.116 0.000 0.769 435 L CB -0.586 41.331 42.059 -0.237 0.000 0.908 435 L HN 0.548 nan 8.230 nan 0.000 0.438 436 M N -1.336 118.205 119.600 -0.099 0.000 2.398 436 M HA -0.118 4.477 4.480 0.190 0.000 0.261 436 M C 2.217 178.491 176.300 -0.043 0.000 1.125 436 M CA 1.320 56.574 55.300 -0.076 0.000 1.183 436 M CB -0.093 32.411 32.600 -0.159 0.000 1.322 436 M HN 0.138 nan 8.290 nan 0.000 0.467 437 K N -0.174 120.179 120.400 -0.079 0.000 2.001 437 K HA 0.039 4.473 4.320 0.190 0.000 0.208 437 K C 0.985 177.589 176.600 0.007 0.000 1.048 437 K CA 1.437 57.693 56.287 -0.050 0.000 0.932 437 K CB -0.328 32.115 32.500 -0.095 0.000 0.715 437 K HN 0.588 nan 8.250 nan 0.000 0.437 438 G N 0.819 109.629 108.800 0.017 0.000 2.698 438 G HA2 -0.312 3.762 3.960 0.190 0.000 0.233 438 G HA3 -0.312 3.762 3.960 0.190 0.000 0.233 438 G C -0.936 174.002 174.900 0.062 0.000 1.352 438 G CA 0.193 45.360 45.100 0.111 0.000 0.879 438 G HN 0.400 nan 8.290 nan 0.000 0.567 439 K N -0.139 120.359 120.400 0.163 0.000 2.687 439 K HA 0.540 4.974 4.320 0.190 0.000 0.249 439 K C 0.639 177.319 176.600 0.133 0.000 0.994 439 K CA 0.128 56.486 56.287 0.118 0.000 0.913 439 K CB 0.915 33.489 32.500 0.123 0.000 1.202 439 K HN 1.333 nan 8.250 nan 0.000 0.460 440 S N 2.164 117.912 115.700 0.081 0.000 2.580 440 S HA 0.007 4.591 4.470 0.190 0.000 0.266 440 S C 1.105 175.741 174.600 0.059 0.000 1.354 440 S CA 0.142 58.380 58.200 0.065 0.000 1.008 440 S CB 0.983 64.210 63.200 0.046 0.000 0.898 440 S HN 0.582 nan 8.310 nan 0.000 0.555 441 T N 1.266 115.846 114.554 0.042 0.000 2.788 441 T HA -0.078 4.387 4.350 0.190 0.000 0.268 441 T C 1.678 176.395 174.700 0.029 0.000 1.044 441 T CA 1.528 63.647 62.100 0.031 0.000 1.139 441 T CB -0.380 68.499 68.868 0.017 0.000 0.867 441 T HN 0.617 nan 8.240 nan 0.000 0.454 442 E N 1.248 121.464 120.200 0.027 0.000 2.072 442 E HA -0.061 4.403 4.350 0.190 0.000 0.190 442 E C 2.304 178.919 176.600 0.024 0.000 0.982 442 E CA 0.879 57.293 56.400 0.022 0.000 0.803 442 E CB -0.218 29.494 29.700 0.019 0.000 0.755 442 E HN 0.626 nan 8.360 nan 0.000 0.453 443 E N 0.811 121.027 120.200 0.027 0.000 2.085 443 E HA -0.159 4.305 4.350 0.190 0.000 0.194 443 E C 2.005 178.623 176.600 0.030 0.000 0.994 443 E CA 1.078 57.492 56.400 0.024 0.000 0.801 443 E CB -0.080 29.634 29.700 0.023 0.000 0.743 443 E HN 0.175 nan 8.360 nan 0.000 0.453 444 A N 1.698 124.545 122.820 0.044 0.000 1.855 444 A HA -0.187 4.247 4.320 0.190 0.000 0.215 444 A C 2.132 179.739 177.584 0.038 0.000 1.191 444 A CA 1.444 53.513 52.037 0.053 0.000 0.613 444 A CB -0.511 18.531 19.000 0.070 0.000 0.829 444 A HN 0.090 nan 8.150 nan 0.000 0.442 445 R N 0.123 120.641 120.500 0.031 0.000 2.115 445 R HA -0.226 4.228 4.340 0.190 0.000 0.239 445 R C 2.131 178.443 176.300 0.020 0.000 1.133 445 R CA 2.223 58.337 56.100 0.024 0.000 0.935 445 R CB -0.366 29.945 30.300 0.019 0.000 0.853 445 R HN 0.522 nan 8.270 nan 0.000 0.433 446 K N 0.129 120.540 120.400 0.018 0.000 2.113 446 K HA -0.199 4.235 4.320 0.190 0.000 0.208 446 K C 2.077 178.685 176.600 0.013 0.000 1.047 446 K CA 2.124 58.419 56.287 0.013 0.000 0.928 446 K CB -0.108 32.399 32.500 0.011 0.000 0.716 446 K HN 0.458 nan 8.250 nan 0.000 0.446 447 E N 0.420 120.630 120.200 0.017 0.000 2.072 447 E HA -0.136 4.328 4.350 0.190 0.000 0.191 447 E C 1.864 178.475 176.600 0.017 0.000 0.985 447 E CA 0.677 57.086 56.400 0.015 0.000 0.801 447 E CB 0.033 29.745 29.700 0.020 0.000 0.750 447 E HN 0.137 nan 8.360 nan 0.000 0.452 448 L N 1.202 122.438 121.223 0.022 0.000 2.275 448 L HA -0.154 4.300 4.340 0.190 0.000 0.215 448 L C 2.218 179.097 176.870 0.016 0.000 1.119 448 L CA 1.484 56.336 54.840 0.021 0.000 0.790 448 L CB -1.034 41.041 42.059 0.026 0.000 0.919 448 L HN 0.211 nan 8.230 nan 0.000 0.443 449 Q N -0.268 119.540 119.800 0.014 0.000 2.016 449 Q HA -0.089 4.365 4.340 0.190 0.000 0.200 449 Q C 2.119 178.124 176.000 0.008 0.000 0.978 449 Q CA 1.684 57.493 55.803 0.010 0.000 0.833 449 Q CB -0.143 28.600 28.738 0.009 0.000 0.895 449 Q HN 0.502 nan 8.270 nan 0.000 0.427 450 A N 0.135 122.960 122.820 0.007 0.000 2.239 450 A HA 0.158 4.593 4.320 0.190 0.000 0.209 450 A C 1.806 179.393 177.584 0.005 0.000 1.171 450 A CA 1.003 53.042 52.037 0.005 0.000 0.768 450 A CB -0.249 18.753 19.000 0.003 0.000 0.790 450 A HN 0.367 nan 8.150 nan 0.000 0.478 451 A N -1.699 121.125 122.820 0.007 0.000 1.997 451 A HA 0.445 4.880 4.320 0.190 0.000 0.212 451 A C 1.734 179.321 177.584 0.006 0.000 1.178 451 A CA 1.198 53.239 52.037 0.007 0.000 0.698 451 A CB -0.376 18.631 19.000 0.011 0.000 0.842 451 A HN 1.753 nan 8.150 nan 0.000 0.458 452 G N -0.502 108.302 108.800 0.007 0.000 2.131 452 G HA2 -0.158 3.916 3.960 0.190 0.000 0.201 452 G HA3 -0.158 3.916 3.960 0.190 0.000 0.201 452 G C -0.105 174.800 174.900 0.007 0.000 1.000 452 G CA 0.060 45.164 45.100 0.006 0.000 0.680 452 G HN 0.335 nan 8.290 nan 0.000 0.514 453 K N 1.258 121.664 120.400 0.009 0.000 2.270 453 K HA 0.473 4.907 4.320 0.190 0.000 0.276 453 K C 1.082 177.688 176.600 0.010 0.000 1.023 453 K CA 0.332 56.625 56.287 0.011 0.000 0.955 453 K CB 1.362 33.871 32.500 0.015 0.000 0.975 453 K HN 0.664 nan 8.250 nan 0.000 0.471 454 S N 1.747 117.453 115.700 0.009 0.000 2.580 454 S HA 0.172 4.756 4.470 0.190 0.000 0.274 454 S C -1.824 172.782 174.600 0.011 0.000 1.329 454 S CA -1.095 57.111 58.200 0.009 0.000 1.036 454 S CB 1.177 64.382 63.200 0.007 0.000 0.919 454 S HN 0.254 nan 8.310 nan 0.000 0.515 455 P HA -0.186 nan 4.420 nan 0.000 0.218 455 P C 1.484 178.791 177.300 0.012 0.000 1.150 455 P CA 1.257 64.364 63.100 0.011 0.000 0.841 455 P CB 0.108 31.813 31.700 0.008 0.000 0.784 456 E N -0.466 119.741 120.200 0.011 0.000 2.017 456 E HA -0.171 4.293 4.350 0.190 0.000 0.193 456 E C 1.691 178.301 176.600 0.017 0.000 0.997 456 E CA 1.296 57.704 56.400 0.013 0.000 0.804 456 E CB -0.774 28.932 29.700 0.010 0.000 0.757 456 E HN 0.295 nan 8.360 nan 0.000 0.448 457 D N 0.948 121.357 120.400 0.016 0.000 2.084 457 D HA -0.163 4.591 4.640 0.190 0.000 0.194 457 D C 2.261 178.577 176.300 0.027 0.000 0.990 457 D CA 0.578 54.589 54.000 0.019 0.000 0.826 457 D CB -0.560 40.248 40.800 0.014 0.000 0.971 457 D HN 0.112 nan 8.370 nan 0.000 0.453 458 L N 0.517 121.754 121.223 0.024 0.000 1.997 458 L HA -0.222 4.232 4.340 0.190 0.000 0.216 458 L C 2.348 179.238 176.870 0.034 0.000 1.074 458 L CA 1.655 56.511 54.840 0.028 0.000 0.763 458 L CB -0.267 41.805 42.059 0.021 0.000 0.890 458 L HN 0.006 nan 8.230 nan 0.000 0.434 459 M N -0.060 119.557 119.600 0.027 0.000 2.108 459 M HA -0.252 4.342 4.480 0.190 0.000 0.261 459 M C 2.095 178.420 176.300 0.042 0.000 1.066 459 M CA 2.004 57.320 55.300 0.026 0.000 1.107 459 M CB -0.588 32.023 32.600 0.018 0.000 1.356 459 M HN 0.215 nan 8.290 nan 0.000 0.406 460 K N 0.274 120.706 120.400 0.054 0.000 2.555 460 K HA -0.048 4.386 4.320 0.190 0.000 0.193 460 K C 1.344 178.040 176.600 0.160 0.000 1.032 460 K CA 0.600 56.939 56.287 0.086 0.000 1.004 460 K CB -0.127 32.408 32.500 0.057 0.000 0.804 460 K HN 0.409 nan 8.250 nan 0.000 0.496 461 L N -1.162 120.145 121.223 0.140 0.000 2.854 461 L HA 0.240 4.694 4.340 0.190 0.000 0.249 461 L C 1.186 178.149 176.870 0.157 0.000 1.091 461 L CA 0.233 55.186 54.840 0.189 0.000 0.935 461 L CB -0.312 41.799 42.059 0.087 0.000 1.367 461 L HN 0.085 nan 8.230 nan 0.000 0.524 462 L N 2.271 123.541 121.223 0.078 0.000 1.976 462 L HA -0.116 4.338 4.340 0.190 0.000 0.223 462 L C -0.667 176.205 176.870 0.004 0.000 1.081 462 L CA 2.937 57.801 54.840 0.040 0.000 0.784 462 L CB -1.830 40.241 42.059 0.020 0.000 0.896 462 L HN 0.247 nan 8.230 nan 0.000 0.438 463 P HA -0.214 nan 4.420 nan 0.000 0.219 463 P C 1.197 178.378 177.300 -0.198 0.000 1.146 463 P CA 1.831 64.839 63.100 -0.153 0.000 0.808 463 P CB -0.541 31.022 31.700 -0.229 0.000 0.779 464 H N 0.339 119.388 119.070 -0.035 0.000 2.491 464 H HA 0.075 4.745 4.556 0.190 0.000 0.290 464 H C 1.350 176.629 175.328 -0.081 0.000 1.050 464 H CA 0.960 56.971 56.048 -0.061 0.000 1.309 464 H CB -0.000 29.740 29.762 -0.037 0.000 1.392 464 H HN 0.316 nan 8.280 nan 0.000 0.554 465 K N 1.041 121.484 120.400 0.073 0.000 2.410 465 K HA 0.190 4.624 4.320 0.190 0.000 0.200 465 K C -0.116 176.560 176.600 0.126 0.000 1.023 465 K CA -0.063 56.285 56.287 0.101 0.000 1.149 465 K CB 1.148 33.722 32.500 0.125 0.000 0.859 465 K HN -0.096 nan 8.250 nan 0.000 0.514 466 V N 1.879 121.793 119.914 0.001 0.000 2.407 466 V HA 0.255 4.489 4.120 0.190 0.000 0.278 466 V C -0.525 175.531 176.094 -0.065 0.000 1.037 466 V CA -0.521 61.805 62.300 0.044 0.000 0.900 466 V CB 0.532 32.353 31.823 -0.003 0.000 0.983 466 V HN 0.048 nan 8.190 nan 0.000 0.459 467 F N 2.994 122.962 119.950 0.030 0.000 2.347 467 F HA 0.414 5.055 4.527 0.190 0.000 0.366 467 F C 1.330 177.156 175.800 0.043 0.000 1.107 467 F CA -0.655 57.376 58.000 0.051 0.000 1.058 467 F CB 1.375 40.413 39.000 0.063 0.000 1.236 467 F HN 0.570 nan 8.300 nan 0.000 0.456 468 E N 2.201 122.485 120.200 0.140 0.000 2.409 468 E HA 0.077 4.541 4.350 0.190 0.000 0.198 468 E C 1.730 178.399 176.600 0.116 0.000 1.024 468 E CA 0.448 56.909 56.400 0.102 0.000 0.861 468 E CB 0.024 29.757 29.700 0.056 0.000 0.788 468 E HN 0.936 nan 8.360 nan 0.000 0.521 469 G N 2.272 111.167 108.800 0.159 0.000 2.594 469 G HA2 -0.470 3.604 3.960 0.190 0.000 0.297 469 G HA3 -0.470 3.604 3.960 0.190 0.000 0.297 469 G C 0.328 175.269 174.900 0.070 0.000 1.273 469 G CA 0.305 45.476 45.100 0.119 0.000 0.974 469 G HN 0.385 nan 8.290 nan 0.000 0.552 470 N N -1.100 117.635 118.700 0.057 0.000 2.741 470 N HA -0.185 4.669 4.740 0.190 0.000 0.250 470 N C 0.192 175.711 175.510 0.014 0.000 1.115 470 N CA 1.901 54.986 53.050 0.057 0.000 0.724 470 N CB -0.776 37.757 38.487 0.076 0.000 1.090 470 N HN 0.869 nan 8.380 nan 0.000 0.558 471 R N 0.836 121.326 120.500 -0.016 0.000 2.215 471 R HA 0.340 4.794 4.340 0.190 0.000 0.336 471 R C -2.190 174.064 176.300 -0.078 0.000 0.996 471 R CA -1.564 54.493 56.100 -0.071 0.000 0.847 471 R CB 1.020 31.268 30.300 -0.087 0.000 1.127 471 R HN 0.206 nan 8.270 nan 0.000 0.465 472 P HA -0.023 nan 4.420 nan 0.000 0.267 472 P C -0.574 176.702 177.300 -0.039 0.000 1.205 472 P CA 0.101 63.171 63.100 -0.050 0.000 0.765 472 P CB 1.262 32.902 31.700 -0.101 0.000 0.828 473 T N -0.080 114.503 114.554 0.048 0.000 2.864 473 T HA 0.478 4.942 4.350 0.190 0.000 0.299 473 T C -0.596 174.204 174.700 0.167 0.000 1.166 473 T CA -0.901 61.257 62.100 0.097 0.000 1.007 473 T CB 1.479 70.352 68.868 0.009 0.000 1.219 473 T HN 0.211 nan 8.240 nan 0.000 0.506 474 N N 0.481 119.319 118.700 0.229 0.000 2.314 474 N HA 0.619 5.474 4.740 0.190 0.000 0.304 474 N C -1.298 174.368 175.510 0.262 0.000 1.073 474 N CA -0.578 52.634 53.050 0.269 0.000 0.822 474 N CB 2.251 40.920 38.487 0.303 0.000 1.280 474 N HN 0.645 nan 8.380 nan 0.000 0.489 475 S N 1.590 117.438 115.700 0.246 0.000 2.498 475 S HA 0.560 5.144 4.470 0.190 0.000 0.317 475 S C -0.051 174.761 174.600 0.352 0.000 1.090 475 S CA -0.545 57.820 58.200 0.274 0.000 1.089 475 S CB 0.496 63.787 63.200 0.151 0.000 0.997 475 S HN 0.341 nan 8.310 nan 0.000 0.470 476 I N 3.848 124.670 120.570 0.420 0.000 2.405 476 I HA 0.364 4.648 4.170 0.190 0.000 0.280 476 I C -0.768 175.498 176.117 0.247 0.000 1.027 476 I CA -0.631 60.881 61.300 0.353 0.000 1.161 476 I CB 1.191 39.416 38.000 0.376 0.000 1.300 476 I HN 0.235 nan 8.210 nan 0.000 0.463 477 V N 6.679 126.668 119.914 0.124 0.000 2.483 477 V HA 0.558 4.792 4.120 0.190 0.000 0.295 477 V C -0.383 175.672 176.094 -0.065 0.000 1.035 477 V CA -0.639 61.538 62.300 -0.204 0.000 0.896 477 V CB 1.428 33.164 31.823 -0.144 0.000 0.986 477 V HN 0.502 nan 8.190 nan 0.000 0.447 478 F N -0.091 119.866 119.950 0.013 0.000 2.588 478 F HA 0.586 5.223 4.527 0.182 0.000 0.310 478 F C 1.164 176.980 175.800 0.027 0.000 1.082 478 F CA -0.893 57.123 58.000 0.027 0.000 0.929 478 F CB 0.967 39.974 39.000 0.012 0.000 1.254 478 F HN 0.315 nan 8.300 nan 0.000 0.455 479 T N -0.444 114.242 114.554 0.220 0.000 2.653 479 T HA -0.187 4.277 4.350 0.190 0.000 0.268 479 T C 0.292 175.079 174.700 0.145 0.000 1.035 479 T CA 2.043 64.228 62.100 0.142 0.000 1.154 479 T CB -0.236 68.718 68.868 0.143 0.000 0.862 479 T HN 0.649 nan 8.240 nan 0.000 0.441 480 K N -0.369 120.178 120.400 0.244 0.000 2.578 480 K HA 0.309 4.743 4.320 0.190 0.000 0.269 480 K C -1.951 174.817 176.600 0.280 0.000 0.941 480 K CA -0.709 55.711 56.287 0.221 0.000 0.847 480 K CB 1.246 33.819 32.500 0.122 0.000 1.397 480 K HN -0.117 nan 8.250 nan 0.000 0.422 481 L N 5.417 126.800 121.223 0.267 0.000 2.387 481 L HA 0.238 4.692 4.340 0.190 0.000 0.267 481 L C -0.328 176.601 176.870 0.098 0.000 1.197 481 L CA 0.558 55.490 54.840 0.153 0.000 1.070 481 L CB -0.663 41.522 42.059 0.211 0.000 1.349 481 L HN 0.897 nan 8.230 nan 0.000 0.422 482 T N 0.844 115.423 114.554 0.041 0.000 2.923 482 T HA 0.483 4.947 4.350 0.190 0.000 0.281 482 T C -1.853 172.734 174.700 -0.190 0.000 0.995 482 T CA -1.707 60.371 62.100 -0.037 0.000 0.985 482 T CB 1.580 70.450 68.868 0.003 0.000 1.114 482 T HN 0.152 nan 8.240 nan 0.000 0.548 483 P HA -0.019 nan 4.420 nan 0.000 0.216 483 P C 1.114 178.322 177.300 -0.154 0.000 1.150 483 P CA 0.760 63.666 63.100 -0.323 0.000 0.837 483 P CB -0.106 31.336 31.700 -0.430 0.000 0.786 484 F N -0.083 119.727 119.950 -0.233 0.000 2.084 484 F HA -0.151 4.481 4.527 0.176 0.000 0.296 484 F C 2.025 177.738 175.800 -0.145 0.000 1.111 484 F CA 1.375 59.269 58.000 -0.177 0.000 1.224 484 F CB -0.530 38.343 39.000 -0.211 0.000 0.991 484 F HN -0.275 nan 8.300 nan 0.000 0.471 485 I N 0.326 120.936 120.570 0.067 0.000 2.179 485 I HA -0.254 4.030 4.170 0.190 0.000 0.242 485 I C 2.475 178.447 176.117 -0.242 0.000 1.088 485 I CA 1.187 62.425 61.300 -0.102 0.000 1.357 485 I CB -1.502 36.435 38.000 -0.106 0.000 1.051 485 I HN 0.297 nan 8.210 nan 0.000 0.409 486 L N 1.697 122.792 121.223 -0.213 0.000 2.013 486 L HA -0.124 4.330 4.340 0.190 0.000 0.212 486 L C 2.431 179.262 176.870 -0.065 0.000 1.073 486 L CA 2.438 57.169 54.840 -0.182 0.000 0.753 486 L CB -1.368 40.596 42.059 -0.159 0.000 0.890 486 L HN 0.219 nan 8.230 nan 0.000 0.432 487 G N -1.271 107.486 108.800 -0.071 0.000 2.442 487 G HA2 -0.251 3.823 3.960 0.190 0.000 0.219 487 G HA3 -0.251 3.823 3.960 0.190 0.000 0.219 487 G C 1.571 176.490 174.900 0.032 0.000 1.141 487 G CA 0.923 46.086 45.100 0.104 0.000 0.763 487 G HN 0.698 nan 8.290 nan 0.000 0.554 488 A N 0.558 123.268 122.820 -0.184 0.000 1.873 488 A HA 0.147 4.581 4.320 0.190 0.000 0.215 488 A C 2.436 179.990 177.584 -0.050 0.000 1.186 488 A CA 1.180 53.116 52.037 -0.168 0.000 0.616 488 A CB -0.413 18.413 19.000 -0.291 0.000 0.823 488 A HN 0.338 nan 8.150 nan 0.000 0.442 489 L N -0.445 120.739 121.223 -0.065 0.000 2.042 489 L HA -0.206 4.248 4.340 0.190 0.000 0.210 489 L C 2.495 179.532 176.870 0.278 0.000 1.076 489 L CA 1.395 56.241 54.840 0.011 0.000 0.749 489 L CB -0.569 41.436 42.059 -0.090 0.000 0.893 489 L HN 0.392 nan 8.230 nan 0.000 0.432 490 I N -0.244 120.582 120.570 0.425 0.000 2.179 490 I HA -0.271 4.013 4.170 0.190 0.000 0.242 490 I C 2.829 179.260 176.117 0.524 0.000 1.088 490 I CA 1.160 62.867 61.300 0.678 0.000 1.357 490 I CB -0.556 37.777 38.000 0.555 0.000 1.051 490 I HN 0.190 nan 8.210 nan 0.000 0.409 491 A N 0.705 123.681 122.820 0.259 0.000 1.908 491 A HA -0.277 4.157 4.320 0.190 0.000 0.218 491 A C 2.435 179.930 177.584 -0.148 0.000 1.181 491 A CA 1.937 53.939 52.037 -0.058 0.000 0.627 491 A CB -0.710 18.168 19.000 -0.204 0.000 0.818 491 A HN 0.462 nan 8.150 nan 0.000 0.445 492 M N -1.570 118.006 119.600 -0.040 0.000 2.073 492 M HA -0.257 4.337 4.480 0.190 0.000 0.258 492 M C 2.100 178.348 176.300 -0.086 0.000 1.070 492 M CA 2.230 57.474 55.300 -0.093 0.000 1.103 492 M CB -0.370 32.118 32.600 -0.187 0.000 1.321 492 M HN 0.550 nan 8.290 nan 0.000 0.405 493 Y N 0.373 120.694 120.300 0.035 0.000 2.242 493 Y HA -0.212 4.458 4.550 0.200 0.000 0.291 493 Y C 2.325 178.298 175.900 0.122 0.000 1.137 493 Y CA 1.415 59.484 58.100 -0.052 0.000 1.181 493 Y CB -0.226 37.901 38.460 -0.556 0.000 0.989 493 Y HN 0.389 nan 8.280 nan 0.000 0.527 494 E N -0.511 119.919 120.200 0.383 0.000 2.070 494 E HA -0.266 4.198 4.350 0.190 0.000 0.197 494 E C 1.657 178.456 176.600 0.331 0.000 1.004 494 E CA 1.794 58.435 56.400 0.401 0.000 0.805 494 E CB -0.356 29.522 29.700 0.296 0.000 0.744 494 E HN 0.724 nan 8.360 nan 0.000 0.451 495 H N 0.130 119.271 119.070 0.119 0.000 2.428 495 H HA -0.015 4.652 4.556 0.186 0.000 0.296 495 H C 2.234 177.533 175.328 -0.049 0.000 1.062 495 H CA 0.804 56.758 56.048 -0.157 0.000 1.350 495 H CB 0.167 29.431 29.762 -0.829 0.000 1.403 495 H HN 0.001 nan 8.280 nan 0.000 0.533 496 K N 1.584 122.062 120.400 0.131 0.000 2.009 496 K HA -0.169 4.265 4.320 0.190 0.000 0.210 496 K C 1.964 178.658 176.600 0.158 0.000 1.049 496 K CA 1.600 57.963 56.287 0.126 0.000 0.929 496 K CB -0.158 32.448 32.500 0.176 0.000 0.714 496 K HN 0.243 nan 8.250 nan 0.000 0.440 497 I N 0.723 121.430 120.570 0.228 0.000 2.264 497 I HA -0.273 4.011 4.170 0.190 0.000 0.248 497 I C 2.326 178.582 176.117 0.231 0.000 1.111 497 I CA 1.226 62.663 61.300 0.227 0.000 1.382 497 I CB -0.292 37.883 38.000 0.292 0.000 1.060 497 I HN 0.224 nan 8.210 nan 0.000 0.418 498 F N 1.129 121.193 119.950 0.191 0.000 2.113 498 F HA -0.180 4.461 4.527 0.190 0.000 0.297 498 F C 2.330 178.221 175.800 0.152 0.000 1.103 498 F CA 1.600 59.745 58.000 0.243 0.000 1.248 498 F CB -0.390 38.825 39.000 0.359 0.000 0.999 498 F HN -0.241 nan 8.300 nan 0.000 0.475 499 V N 0.864 120.878 119.914 0.166 0.000 2.343 499 V HA -0.334 3.900 4.120 0.190 0.000 0.247 499 V C 2.327 178.285 176.094 -0.226 0.000 1.051 499 V CA 2.323 64.622 62.300 -0.001 0.000 1.036 499 V CB -0.988 30.904 31.823 0.114 0.000 0.654 499 V HN 0.429 nan 8.190 nan 0.000 0.451 500 Q N 0.185 119.821 119.800 -0.273 0.000 2.084 500 Q HA -0.138 4.316 4.340 0.190 0.000 0.202 500 Q C 2.443 178.043 176.000 -0.667 0.000 0.978 500 Q CA 1.693 57.091 55.803 -0.676 0.000 0.844 500 Q CB -0.608 27.700 28.738 -0.717 0.000 0.898 500 Q HN 0.713 nan 8.270 nan 0.000 0.426 501 G N 0.399 109.058 108.800 -0.236 0.000 2.442 501 G HA2 -0.219 3.856 3.960 0.190 0.000 0.219 501 G HA3 -0.219 3.856 3.960 0.190 0.000 0.219 501 G C 1.507 176.349 174.900 -0.097 0.000 1.141 501 G CA 0.813 45.907 45.100 -0.011 0.000 0.763 501 G HN 0.210 nan 8.290 nan 0.000 0.554 502 V N 0.297 120.037 119.914 -0.289 0.000 2.453 502 V HA -0.118 4.116 4.120 0.190 0.000 0.247 502 V C 2.984 178.976 176.094 -0.170 0.000 1.048 502 V CA 1.207 63.356 62.300 -0.251 0.000 1.049 502 V CB 0.049 31.646 31.823 -0.377 0.000 0.672 502 V HN 0.251 nan 8.190 nan 0.000 0.457 503 V N -1.427 118.327 119.914 -0.266 0.000 2.427 503 V HA -0.198 4.036 4.120 0.190 0.000 0.248 503 V C 2.023 177.993 176.094 -0.207 0.000 1.051 503 V CA 1.512 63.642 62.300 -0.285 0.000 1.048 503 V CB -0.540 31.020 31.823 -0.439 0.000 0.666 503 V HN 0.663 nan 8.190 nan 0.000 0.456 504 W N -0.432 120.807 121.300 -0.103 0.000 3.180 504 W HA 0.222 4.999 4.660 0.194 0.000 0.254 504 W C 1.148 177.674 176.519 0.011 0.000 1.318 504 W CA 0.338 57.643 57.345 -0.066 0.000 1.608 504 W CB -0.876 28.617 29.460 0.055 0.000 1.124 504 W HN 0.495 nan 8.180 nan 0.000 0.694 505 D N 1.053 121.543 120.400 0.150 0.000 2.689 505 D HA -0.219 4.535 4.640 0.190 0.000 0.237 505 D C -0.151 176.229 176.300 0.134 0.000 1.148 505 D CA 0.864 54.927 54.000 0.105 0.000 0.656 505 D CB -1.289 39.562 40.800 0.085 0.000 1.050 505 D HN 0.333 nan 8.370 nan 0.000 0.426 506 I N -3.605 117.062 120.570 0.162 0.000 2.957 506 I HA 0.576 4.860 4.170 0.190 0.000 0.310 506 I C 0.113 176.311 176.117 0.134 0.000 1.063 506 I CA -1.263 60.126 61.300 0.149 0.000 1.033 506 I CB 1.721 39.832 38.000 0.185 0.000 1.230 506 I HN -0.097 nan 8.210 nan 0.000 0.447 507 N N 2.150 120.935 118.700 0.143 0.000 2.558 507 N HA 0.239 5.093 4.740 0.190 0.000 0.233 507 N C 0.188 175.756 175.510 0.096 0.000 1.038 507 N CA -0.119 53.040 53.050 0.182 0.000 0.934 507 N CB 0.739 39.364 38.487 0.230 0.000 1.175 507 N HN 0.645 nan 8.380 nan 0.000 0.512 508 S N 2.226 117.879 115.700 -0.078 0.000 2.537 508 S HA -0.015 4.569 4.470 0.190 0.000 0.240 508 S C 0.285 174.472 174.600 -0.688 0.000 0.981 508 S CA 0.629 58.570 58.200 -0.431 0.000 0.948 508 S CB -0.341 62.457 63.200 -0.669 0.000 0.759 508 S HN 0.580 nan 8.310 nan 0.000 0.531 509 F N 1.048 121.120 119.950 0.204 0.000 2.850 509 F HA 0.414 5.054 4.527 0.188 0.000 0.306 509 F C 0.312 176.181 175.800 0.116 0.000 1.162 509 F CA -0.864 57.253 58.000 0.195 0.000 1.327 509 F CB 0.290 39.400 39.000 0.182 0.000 0.953 509 F HN -0.065 nan 8.300 nan 0.000 0.507 510 D N 0.389 120.862 120.400 0.121 0.000 2.252 510 D HA 0.426 5.180 4.640 0.190 0.000 0.245 510 D C -0.118 176.130 176.300 -0.086 0.000 1.009 510 D CA -0.149 53.843 54.000 -0.013 0.000 0.870 510 D CB 1.754 42.628 40.800 0.124 0.000 1.251 510 D HN 0.131 nan 8.370 nan 0.000 0.460 511 Q N 1.306 120.934 119.800 -0.287 0.000 2.248 511 Q HA 0.201 4.656 4.340 0.190 0.000 0.324 511 Q C 0.376 176.271 176.000 -0.176 0.000 0.867 511 Q CA -0.285 55.418 55.803 -0.166 0.000 1.101 511 Q CB 0.184 28.842 28.738 -0.134 0.000 1.328 511 Q HN 0.520 nan 8.270 nan 0.000 0.408 512 W N 0.028 121.372 121.300 0.073 0.000 2.425 512 W HA 0.054 4.828 4.660 0.190 0.000 0.277 512 W C 1.927 178.482 176.519 0.060 0.000 1.231 512 W CA 0.706 58.091 57.345 0.066 0.000 1.248 512 W CB 0.177 29.679 29.460 0.070 0.000 1.117 512 W HN 0.482 nan 8.180 nan 0.000 0.568 513 G N 0.514 109.460 108.800 0.243 0.000 2.653 513 G HA2 -0.125 3.949 3.960 0.190 0.000 0.212 513 G HA3 -0.125 3.949 3.960 0.190 0.000 0.212 513 G C 1.227 176.188 174.900 0.101 0.000 1.138 513 G CA 1.185 46.379 45.100 0.158 0.000 0.782 513 G HN 0.321 nan 8.290 nan 0.000 0.535 514 V N -1.821 118.149 119.914 0.094 0.000 3.644 514 V HA 0.186 4.420 4.120 0.190 0.000 0.267 514 V C 2.029 178.164 176.094 0.069 0.000 1.277 514 V CA 1.174 63.508 62.300 0.056 0.000 1.096 514 V CB 0.163 31.998 31.823 0.020 0.000 0.828 514 V HN 0.528 nan 8.190 nan 0.000 0.446 515 E N 0.671 120.939 120.200 0.115 0.000 2.208 515 E HA -0.101 4.363 4.350 0.190 0.000 0.193 515 E C 2.198 178.851 176.600 0.089 0.000 0.988 515 E CA 1.170 57.638 56.400 0.114 0.000 0.828 515 E CB -0.274 29.534 29.700 0.180 0.000 0.763 515 E HN 0.563 nan 8.360 nan 0.000 0.478 516 L N 1.327 122.600 121.223 0.084 0.000 2.046 516 L HA -0.093 4.361 4.340 0.190 0.000 0.208 516 L C 2.480 179.378 176.870 0.047 0.000 1.077 516 L CA 1.786 56.663 54.840 0.062 0.000 0.747 516 L CB -0.720 41.371 42.059 0.054 0.000 0.896 516 L HN 0.357 nan 8.230 nan 0.000 0.432 517 G N -0.314 108.510 108.800 0.039 0.000 2.421 517 G HA2 -0.279 3.795 3.960 0.190 0.000 0.216 517 G HA3 -0.279 3.795 3.960 0.190 0.000 0.216 517 G C 1.633 176.549 174.900 0.027 0.000 1.171 517 G CA 0.690 45.805 45.100 0.025 0.000 0.775 517 G HN 0.310 nan 8.290 nan 0.000 0.543 518 K N 0.565 120.985 120.400 0.032 0.000 2.032 518 K HA -0.178 4.256 4.320 0.190 0.000 0.209 518 K C 2.825 179.446 176.600 0.035 0.000 1.048 518 K CA 1.766 58.071 56.287 0.030 0.000 0.927 518 K CB -0.223 32.297 32.500 0.033 0.000 0.712 518 K HN 0.654 nan 8.250 nan 0.000 0.441 519 Q N 0.812 120.638 119.800 0.044 0.000 2.083 519 Q HA -0.106 4.348 4.340 0.190 0.000 0.198 519 Q C 1.991 178.020 176.000 0.049 0.000 0.969 519 Q CA 1.155 56.986 55.803 0.046 0.000 0.838 519 Q CB -0.366 28.404 28.738 0.052 0.000 0.900 519 Q HN 0.257 nan 8.270 nan 0.000 0.436 520 L N 0.678 121.932 121.223 0.051 0.000 2.275 520 L HA -0.047 4.407 4.340 0.190 0.000 0.215 520 L C 2.569 179.469 176.870 0.051 0.000 1.119 520 L CA 0.607 55.485 54.840 0.064 0.000 0.790 520 L CB -0.513 41.580 42.059 0.057 0.000 0.919 520 L HN 0.376 nan 8.230 nan 0.000 0.443 521 A N -0.029 122.810 122.820 0.033 0.000 1.854 521 A HA -0.130 4.304 4.320 0.190 0.000 0.214 521 A C 2.302 179.903 177.584 0.028 0.000 1.192 521 A CA 1.052 53.102 52.037 0.021 0.000 0.611 521 A CB -0.212 18.797 19.000 0.014 0.000 0.832 521 A HN 0.132 nan 8.150 nan 0.000 0.442 522 K N 0.304 120.723 120.400 0.032 0.000 2.152 522 K HA -0.102 4.332 4.320 0.190 0.000 0.206 522 K C 1.773 178.398 176.600 0.042 0.000 1.048 522 K CA 1.179 57.485 56.287 0.032 0.000 0.933 522 K CB -0.243 32.275 32.500 0.030 0.000 0.721 522 K HN 0.432 nan 8.250 nan 0.000 0.447 523 K N 0.400 120.834 120.400 0.057 0.000 2.217 523 K HA 0.015 4.450 4.320 0.190 0.000 0.202 523 K C 2.127 178.788 176.600 0.101 0.000 1.051 523 K CA 0.712 57.044 56.287 0.075 0.000 0.952 523 K CB 0.041 32.598 32.500 0.096 0.000 0.736 523 K HN 0.144 nan 8.250 nan 0.000 0.453 524 I N 0.447 121.071 120.570 0.089 0.000 2.703 524 I HA -0.142 4.143 4.170 0.190 0.000 0.259 524 I C 1.973 178.118 176.117 0.048 0.000 1.151 524 I CA 0.518 61.865 61.300 0.079 0.000 1.470 524 I CB -0.047 37.955 38.000 0.004 0.000 1.112 524 I HN 0.136 nan 8.210 nan 0.000 0.437 525 E N 1.509 121.729 120.200 0.034 0.000 2.086 525 E HA -0.251 4.213 4.350 0.190 0.000 0.205 525 E C -0.632 175.983 176.600 0.025 0.000 1.027 525 E CA 2.011 58.426 56.400 0.024 0.000 0.830 525 E CB -1.039 28.673 29.700 0.020 0.000 0.751 525 E HN 0.431 nan 8.360 nan 0.000 0.456 526 P HA -0.122 nan 4.420 nan 0.000 0.225 526 P C 0.450 177.768 177.300 0.029 0.000 1.156 526 P CA 1.240 64.355 63.100 0.026 0.000 0.787 526 P CB 0.049 31.763 31.700 0.025 0.000 0.802 527 E N -0.035 120.191 120.200 0.043 0.000 2.347 527 E HA -0.012 4.452 4.350 0.190 0.000 0.196 527 E C 2.022 178.644 176.600 0.037 0.000 1.008 527 E CA 0.436 56.866 56.400 0.050 0.000 0.852 527 E CB -0.398 29.356 29.700 0.090 0.000 0.783 527 E HN 0.317 nan 8.360 nan 0.000 0.505 528 L N 1.109 122.349 121.223 0.027 0.000 2.313 528 L HA -0.027 4.427 4.340 0.190 0.000 0.214 528 L C 0.592 177.468 176.870 0.010 0.000 1.119 528 L CA 0.244 55.094 54.840 0.016 0.000 0.809 528 L CB -0.203 41.863 42.059 0.011 0.000 0.933 528 L HN 0.016 nan 8.230 nan 0.000 0.449 529 D N 0.690 121.097 120.400 0.012 0.000 2.362 529 D HA 0.367 5.121 4.640 0.190 0.000 0.242 529 D C 0.719 177.022 176.300 0.006 0.000 1.132 529 D CA 1.116 55.120 54.000 0.008 0.000 0.907 529 D CB 1.035 41.840 40.800 0.009 0.000 1.195 529 D HN 0.202 nan 8.370 nan 0.000 0.429 530 G N 0.597 109.398 108.800 0.002 0.000 2.828 530 G HA2 -0.163 3.911 3.960 0.190 0.000 0.463 530 G HA3 -0.163 3.911 3.960 0.190 0.000 0.463 530 G C 0.383 175.282 174.900 -0.002 0.000 1.394 530 G CA 0.119 45.219 45.100 0.000 0.000 0.862 530 G HN 0.694 nan 8.290 nan 0.000 0.540 531 S N -1.649 114.048 115.700 -0.004 0.000 2.629 531 S HA 0.535 5.119 4.470 0.190 0.000 0.236 531 S C 0.968 175.567 174.600 -0.002 0.000 1.010 531 S CA 0.970 59.166 58.200 -0.007 0.000 0.981 531 S CB 0.089 63.281 63.200 -0.012 0.000 0.919 531 S HN 2.232 nan 8.310 nan 0.000 0.514 532 S N 3.134 118.836 115.700 0.003 0.000 2.565 532 S HA 0.473 5.057 4.470 0.190 0.000 0.276 532 S C -2.442 172.166 174.600 0.013 0.000 1.326 532 S CA -1.111 57.093 58.200 0.007 0.000 1.045 532 S CB 0.130 63.335 63.200 0.008 0.000 0.918 532 S HN 0.309 nan 8.310 nan 0.000 0.505 533 P HA 0.193 nan 4.420 nan 0.000 0.271 533 P C -0.669 176.650 177.300 0.033 0.000 1.216 533 P CA -0.442 62.673 63.100 0.024 0.000 0.776 533 P CB 0.622 32.336 31.700 0.023 0.000 0.881 534 V N 2.900 122.843 119.914 0.048 0.000 2.567 534 V HA 0.330 4.564 4.120 0.190 0.000 0.289 534 V C 1.520 177.657 176.094 0.071 0.000 1.049 534 V CA 0.386 62.727 62.300 0.068 0.000 0.969 534 V CB 0.974 32.862 31.823 0.108 0.000 0.995 534 V HN 0.845 nan 8.190 nan 0.000 0.471 535 T N -2.289 112.299 114.554 0.057 0.000 3.130 535 T HA -0.013 4.451 4.350 0.190 0.000 0.288 535 T C 1.473 176.184 174.700 0.019 0.000 0.936 535 T CA 0.478 62.604 62.100 0.043 0.000 0.897 535 T CB 0.055 68.937 68.868 0.023 0.000 1.178 535 T HN 0.661 nan 8.240 nan 0.000 0.543 536 S N 0.736 116.423 115.700 -0.022 0.000 2.474 536 S HA 0.010 4.594 4.470 0.190 0.000 0.235 536 S C 0.853 175.316 174.600 -0.228 0.000 0.997 536 S CA 0.072 58.186 58.200 -0.144 0.000 0.949 536 S CB -0.712 62.348 63.200 -0.234 0.000 0.766 536 S HN 0.701 nan 8.310 nan 0.000 0.517 537 H N 1.808 120.883 119.070 0.008 0.000 2.760 537 H HA 0.380 5.050 4.556 0.190 0.000 0.301 537 H C -0.402 174.929 175.328 0.006 0.000 1.498 537 H CA -0.305 55.747 56.048 0.007 0.000 1.525 537 H CB 0.108 29.875 29.762 0.009 0.000 1.771 537 H HN 0.430 nan 8.280 nan 0.000 0.827 538 D N -1.006 119.493 120.400 0.165 0.000 2.368 538 D HA -0.036 4.718 4.640 0.190 0.000 0.240 538 D C 1.227 177.568 176.300 0.069 0.000 1.169 538 D CA 0.108 54.156 54.000 0.081 0.000 0.906 538 D CB 0.740 41.575 40.800 0.058 0.000 1.187 538 D HN 0.440 nan 8.370 nan 0.000 0.435 539 S N 0.935 116.660 115.700 0.041 0.000 2.392 539 S HA -0.342 4.242 4.470 0.190 0.000 0.232 539 S C 1.969 176.583 174.600 0.025 0.000 1.041 539 S CA 1.307 59.526 58.200 0.032 0.000 1.026 539 S CB -0.934 62.278 63.200 0.019 0.000 0.845 539 S HN 0.555 nan 8.310 nan 0.000 0.465 540 S N 1.333 117.042 115.700 0.014 0.000 2.348 540 S HA -0.125 4.459 4.470 0.190 0.000 0.221 540 S C 2.009 176.604 174.600 -0.007 0.000 1.033 540 S CA 1.896 60.095 58.200 -0.003 0.000 1.010 540 S CB -1.290 61.903 63.200 -0.013 0.000 0.891 540 S HN 0.695 nan 8.310 nan 0.000 0.442 541 T N 2.263 116.810 114.554 -0.012 0.000 2.788 541 T HA -0.053 4.411 4.350 0.190 0.000 0.268 541 T C 1.640 176.321 174.700 -0.031 0.000 1.044 541 T CA 1.609 63.671 62.100 -0.064 0.000 1.139 541 T CB -0.648 68.130 68.868 -0.151 0.000 0.867 541 T HN 0.571 nan 8.240 nan 0.000 0.454 542 N N 0.470 119.193 118.700 0.038 0.000 2.058 542 N HA -0.083 4.771 4.740 0.190 0.000 0.191 542 N C 2.294 177.834 175.510 0.051 0.000 1.037 542 N CA 0.932 54.021 53.050 0.065 0.000 0.848 542 N CB -0.324 38.209 38.487 0.077 0.000 1.021 542 N HN 0.394 nan 8.380 nan 0.000 0.422 543 G N 1.698 110.523 108.800 0.043 0.000 2.446 543 G HA2 -0.225 3.849 3.960 0.190 0.000 0.217 543 G HA3 -0.225 3.849 3.960 0.190 0.000 0.217 543 G C 1.522 176.472 174.900 0.082 0.000 1.168 543 G CA 0.589 45.722 45.100 0.054 0.000 0.771 543 G HN 0.125 nan 8.290 nan 0.000 0.551 544 L N 0.057 121.308 121.223 0.048 0.000 2.012 544 L HA -0.065 4.389 4.340 0.190 0.000 0.210 544 L C 2.915 179.848 176.870 0.105 0.000 1.073 544 L CA 0.897 55.779 54.840 0.069 0.000 0.748 544 L CB -0.422 41.643 42.059 0.010 0.000 0.891 544 L HN 0.200 nan 8.230 nan 0.000 0.431 545 I N 0.039 120.639 120.570 0.050 0.000 2.208 545 I HA -0.306 3.978 4.170 0.190 0.000 0.245 545 I C 2.184 178.335 176.117 0.056 0.000 1.097 545 I CA 1.229 62.553 61.300 0.040 0.000 1.363 545 I CB -0.415 37.596 38.000 0.018 0.000 1.051 545 I HN 0.388 nan 8.210 nan 0.000 0.413 546 N N 0.583 119.327 118.700 0.073 0.000 2.216 546 N HA -0.169 4.685 4.740 0.190 0.000 0.183 546 N C 1.764 177.315 175.510 0.068 0.000 1.017 546 N CA 1.093 54.179 53.050 0.061 0.000 0.861 546 N CB -0.470 38.054 38.487 0.063 0.000 0.986 546 N HN 0.284 nan 8.380 nan 0.000 0.428 547 F N 1.956 121.904 119.950 -0.004 0.000 2.171 547 F HA -0.014 4.627 4.527 0.190 0.000 0.300 547 F C 1.998 177.795 175.800 -0.005 0.000 1.090 547 F CA 0.890 58.887 58.000 -0.004 0.000 1.293 547 F CB -0.190 38.806 39.000 -0.007 0.000 1.013 547 F HN -0.095 nan 8.300 nan 0.000 0.486 548 I N 0.301 120.863 120.570 -0.013 0.000 2.163 548 I HA -0.302 3.982 4.170 0.190 0.000 0.240 548 I C 2.383 178.420 176.117 -0.133 0.000 1.081 548 I CA 1.449 62.701 61.300 -0.080 0.000 1.353 548 I CB -0.544 37.472 38.000 0.026 0.000 1.054 548 I HN 0.037 nan 8.210 nan 0.000 0.407 549 K N 0.395 120.749 120.400 -0.078 0.000 2.063 549 K HA -0.285 4.149 4.320 0.190 0.000 0.208 549 K C 2.144 178.678 176.600 -0.111 0.000 1.048 549 K CA 1.696 57.941 56.287 -0.070 0.000 0.928 549 K CB -0.291 32.189 32.500 -0.033 0.000 0.713 549 K HN 0.406 nan 8.250 nan 0.000 0.442 550 Q N 0.751 120.458 119.800 -0.155 0.000 2.050 550 Q HA -0.200 4.254 4.340 0.190 0.000 0.202 550 Q C 1.859 177.720 176.000 -0.233 0.000 0.980 550 Q CA 1.370 57.067 55.803 -0.177 0.000 0.840 550 Q CB 0.185 28.810 28.738 -0.188 0.000 0.898 550 Q HN 0.234 nan 8.270 nan 0.000 0.424 551 Q N 0.047 119.618 119.800 -0.381 0.000 2.432 551 Q HA -0.052 4.402 4.340 0.190 0.000 0.205 551 Q C 1.807 177.693 176.000 -0.190 0.000 0.945 551 Q CA 0.600 56.196 55.803 -0.346 0.000 0.924 551 Q CB -0.068 28.316 28.738 -0.590 0.000 1.016 551 Q HN 0.419 nan 8.270 nan 0.000 0.503 552 R N 1.681 122.090 120.500 -0.152 0.000 2.200 552 R HA -0.173 4.281 4.340 0.190 0.000 0.234 552 R C 1.633 177.894 176.300 -0.065 0.000 1.127 552 R CA 1.694 57.741 56.100 -0.087 0.000 0.989 552 R CB 0.235 30.495 30.300 -0.067 0.000 0.869 552 R HN 0.401 nan 8.270 nan 0.000 0.459 553 E N -0.212 119.944 120.200 -0.072 0.000 2.251 553 E HA 0.161 4.625 4.350 0.190 0.000 0.194 553 E C 0.497 177.069 176.600 -0.047 0.000 0.964 553 E CA 0.254 56.624 56.400 -0.051 0.000 0.868 553 E CB -0.126 29.545 29.700 -0.047 0.000 0.828 553 E HN 0.258 nan 8.360 nan 0.000 0.481 554 A N 1.385 124.167 122.820 -0.062 0.000 2.577 554 A HA 0.380 4.814 4.320 0.190 0.000 0.233 554 A C 0.323 177.887 177.584 -0.032 0.000 1.076 554 A CA 0.968 52.975 52.037 -0.049 0.000 0.767 554 A CB -0.009 18.952 19.000 -0.065 0.000 1.017 554 A HN 0.502 nan 8.150 nan 0.000 0.511 555 K N 0.000 120.387 120.400 -0.021 0.000 2.780 555 K HA 0.000 4.434 4.320 0.190 0.000 0.191 555 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 555 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 555 K HN 0.000 nan 8.250 nan 0.000 0.543