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 1zk3_1_F DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITDRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.212 58.200 0.021 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 N N 0.393 119.090 118.700 -0.005 0.000 2.714 2 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 2 N C 0.741 176.233 175.510 -0.029 0.000 1.117 2 N CA 1.061 54.099 53.050 -0.021 0.000 0.719 2 N CB -0.733 37.745 38.487 -0.016 0.000 1.081 2 N HN 0.743 nan 8.380 nan 0.000 0.557 3 R N 0.033 120.516 120.500 -0.028 0.000 2.276 3 R HA 0.128 4.468 4.340 -0.000 0.000 0.203 3 R C 1.247 177.496 176.300 -0.085 0.000 1.017 3 R CA 0.690 56.769 56.100 -0.035 0.000 1.010 3 R CB 0.247 30.544 30.300 -0.006 0.000 0.900 3 R HN 0.252 nan 8.270 nan 0.000 0.469 4 L N 0.661 121.816 121.223 -0.115 0.000 3.218 4 L HA 0.180 4.520 4.340 -0.000 0.000 0.279 4 L C -0.091 176.699 176.870 -0.134 0.000 1.287 4 L CA -0.416 54.317 54.840 -0.178 0.000 1.024 4 L CB 0.412 42.287 42.059 -0.307 0.000 1.409 4 L HN 0.077 nan 8.230 nan 0.000 0.580 5 D N 1.301 121.648 120.400 -0.089 0.000 2.531 5 D HA -0.009 4.631 4.640 -0.000 0.000 0.239 5 D C 1.266 177.525 176.300 -0.068 0.000 1.144 5 D CA 1.717 55.677 54.000 -0.067 0.000 0.869 5 D CB 1.128 41.901 40.800 -0.045 0.000 1.160 5 D HN 0.484 nan 8.370 nan 0.000 0.484 6 G N 3.646 112.407 108.800 -0.064 0.000 2.212 6 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.266 6 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.266 6 G C 0.423 175.283 174.900 -0.067 0.000 0.978 6 G CA 0.313 45.380 45.100 -0.054 0.000 0.632 6 G HN 0.544 nan 8.290 nan 0.000 0.537 7 K N 0.193 120.534 120.400 -0.099 0.000 2.258 7 K HA 0.544 4.864 4.320 -0.000 0.000 0.264 7 K C 0.070 176.602 176.600 -0.113 0.000 1.007 7 K CA -0.242 55.978 56.287 -0.113 0.000 0.941 7 K CB 1.936 34.331 32.500 -0.176 0.000 0.966 7 K HN 0.218 nan 8.250 nan 0.000 0.480 8 V N 1.817 121.683 119.914 -0.081 0.000 2.380 8 V HA 0.395 4.515 4.120 -0.000 0.000 0.286 8 V C -0.356 175.714 176.094 -0.041 0.000 1.015 8 V CA -0.927 61.330 62.300 -0.072 0.000 0.834 8 V CB 1.368 33.191 31.823 -0.001 0.000 1.009 8 V HN 0.851 nan 8.190 nan 0.000 0.428 9 A N 5.991 128.795 122.820 -0.026 0.000 2.337 9 A HA 0.946 5.266 4.320 -0.000 0.000 0.331 9 A C -0.791 176.809 177.584 0.027 0.000 1.137 9 A CA -0.626 51.445 52.037 0.057 0.000 0.807 9 A CB 1.157 20.311 19.000 0.256 0.000 1.250 9 A HN 0.736 nan 8.150 nan 0.000 0.468 10 I N 1.745 122.318 120.570 0.006 0.000 2.406 10 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 10 I C -1.026 175.106 176.117 0.026 0.000 0.999 10 I CA -0.236 61.037 61.300 -0.045 0.000 1.124 10 I CB 1.660 39.548 38.000 -0.186 0.000 1.289 10 I HN 0.473 nan 8.210 nan 0.000 0.441 11 I N 5.440 126.015 120.570 0.009 0.000 2.439 11 I HA 0.196 4.366 4.170 -0.000 0.000 0.283 11 I C 0.265 176.399 176.117 0.028 0.000 1.023 11 I CA -0.545 60.758 61.300 0.005 0.000 1.100 11 I CB 1.958 39.912 38.000 -0.076 0.000 1.238 11 I HN 0.539 nan 8.210 nan 0.000 0.445 12 T N 1.593 116.187 114.554 0.066 0.000 2.884 12 T HA 0.433 4.783 4.350 -0.000 0.000 0.298 12 T C 1.097 175.838 174.700 0.068 0.000 0.998 12 T CA 0.180 62.322 62.100 0.071 0.000 1.124 12 T CB 1.385 70.331 68.868 0.131 0.000 0.931 12 T HN 1.057 nan 8.240 nan 0.000 0.531 13 G N 1.835 110.681 108.800 0.077 0.000 2.246 13 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.273 13 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.273 13 G C 0.649 175.582 174.900 0.056 0.000 1.055 13 G CA -0.084 45.062 45.100 0.077 0.000 0.851 13 G HN 1.488 nan 8.290 nan 0.000 0.500 14 G N -0.656 108.184 108.800 0.066 0.000 3.448 14 G HA2 0.398 4.358 3.960 -0.000 0.000 0.261 14 G HA3 0.398 4.358 3.960 -0.000 0.000 0.261 14 G C 1.259 176.184 174.900 0.043 0.000 1.173 14 G CA 1.343 46.460 45.100 0.029 0.000 0.835 14 G HN 1.211 nan 8.290 nan 0.000 0.534 15 T N -2.027 112.563 114.554 0.060 0.000 3.060 15 T HA 0.476 4.826 4.350 -0.000 0.000 0.249 15 T C 0.574 175.263 174.700 -0.018 0.000 1.079 15 T CA 0.009 62.122 62.100 0.021 0.000 1.013 15 T CB 0.160 69.030 68.868 0.004 0.000 0.975 15 T HN 0.080 nan 8.240 nan 0.000 0.518 16 L N -0.816 120.400 121.223 -0.012 0.000 2.491 16 L HA 0.642 4.982 4.340 -0.000 0.000 0.254 16 L C 1.343 178.199 176.870 -0.023 0.000 1.048 16 L CA -0.807 54.018 54.840 -0.026 0.000 0.855 16 L CB 1.258 43.298 42.059 -0.032 0.000 1.466 16 L HN 0.268 nan 8.230 nan 0.000 0.409 17 G N 0.711 109.495 108.800 -0.026 0.000 2.684 17 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.342 17 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.342 17 G C 0.951 175.833 174.900 -0.031 0.000 1.316 17 G CA 0.985 46.072 45.100 -0.022 0.000 0.994 17 G HN 0.657 nan 8.290 nan 0.000 0.541 18 I N 1.429 121.985 120.570 -0.023 0.000 2.118 18 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 18 I C 3.178 179.254 176.117 -0.068 0.000 1.070 18 I CA 2.085 63.362 61.300 -0.038 0.000 1.327 18 I CB -0.914 37.078 38.000 -0.014 0.000 1.034 18 I HN 0.620 nan 8.210 nan 0.000 0.405 19 G N 0.904 109.674 108.800 -0.051 0.000 2.469 19 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 19 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 19 G C 1.640 176.485 174.900 -0.092 0.000 1.150 19 G CA 0.837 45.895 45.100 -0.070 0.000 0.763 19 G HN 0.279 nan 8.290 nan 0.000 0.561 20 L N 1.252 122.437 121.223 -0.063 0.000 2.093 20 L HA 0.212 4.552 4.340 -0.000 0.000 0.208 20 L C 3.023 179.839 176.870 -0.090 0.000 1.085 20 L CA 1.985 56.788 54.840 -0.062 0.000 0.755 20 L CB -0.678 41.355 42.059 -0.043 0.000 0.904 20 L HN 0.236 nan 8.230 nan 0.000 0.435 21 A N -0.231 122.526 122.820 -0.104 0.000 1.873 21 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 21 A C 2.254 179.727 177.584 -0.184 0.000 1.186 21 A CA 1.970 53.929 52.037 -0.130 0.000 0.616 21 A CB -0.810 18.114 19.000 -0.128 0.000 0.823 21 A HN 0.481 nan 8.150 nan 0.000 0.442 22 I N -0.126 120.298 120.570 -0.242 0.000 2.163 22 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 22 I C 2.990 178.800 176.117 -0.511 0.000 1.085 22 I CA 1.125 62.164 61.300 -0.435 0.000 1.347 22 I CB -0.431 37.244 38.000 -0.542 0.000 1.044 22 I HN 0.363 nan 8.210 nan 0.000 0.408 23 A N 0.506 123.128 122.820 -0.330 0.000 1.908 23 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 23 A C 2.395 179.943 177.584 -0.059 0.000 1.181 23 A CA 2.572 54.498 52.037 -0.184 0.000 0.627 23 A CB -1.139 17.806 19.000 -0.091 0.000 0.818 23 A HN 0.406 nan 8.150 nan 0.000 0.445 24 T N 0.138 114.653 114.554 -0.064 0.000 2.708 24 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 24 T C 1.963 176.672 174.700 0.016 0.000 1.037 24 T CA 1.543 63.630 62.100 -0.023 0.000 1.146 24 T CB -0.157 68.686 68.868 -0.041 0.000 0.865 24 T HN 0.339 nan 8.240 nan 0.000 0.435 25 K N 0.779 121.181 120.400 0.004 0.000 2.097 25 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 25 K C 2.026 178.770 176.600 0.239 0.000 1.050 25 K CA 1.058 57.395 56.287 0.082 0.000 0.938 25 K CB -0.782 31.727 32.500 0.016 0.000 0.718 25 K HN 0.458 nan 8.250 nan 0.000 0.442 26 F N 0.781 120.708 119.950 -0.039 0.000 2.075 26 F HA -0.242 4.284 4.527 -0.000 0.000 0.297 26 F C 2.461 178.232 175.800 -0.049 0.000 1.113 26 F CA 0.537 58.513 58.000 -0.040 0.000 1.218 26 F CB -0.280 38.690 39.000 -0.051 0.000 0.984 26 F HN -0.243 nan 8.300 nan 0.000 0.472 27 V N 0.125 120.129 119.914 0.151 0.000 2.332 27 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 27 V C 2.125 178.238 176.094 0.031 0.000 1.055 27 V CA 2.171 64.496 62.300 0.043 0.000 1.038 27 V CB -0.634 31.201 31.823 0.020 0.000 0.651 27 V HN 0.364 nan 8.190 nan 0.000 0.450 28 E N -0.167 120.065 120.200 0.052 0.000 2.209 28 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 28 E C 1.693 178.316 176.600 0.038 0.000 0.993 28 E CA 1.009 57.436 56.400 0.045 0.000 0.819 28 E CB 0.079 29.815 29.700 0.060 0.000 0.745 28 E HN 0.526 nan 8.360 nan 0.000 0.477 29 E N -0.960 119.262 120.200 0.036 0.000 2.465 29 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 29 E C 0.843 177.422 176.600 -0.036 0.000 1.053 29 E CA 0.608 57.010 56.400 0.003 0.000 0.869 29 E CB 0.917 30.610 29.700 -0.011 0.000 0.977 29 E HN 0.435 nan 8.360 nan 0.000 0.483 30 G N 0.769 109.549 108.800 -0.033 0.000 2.159 30 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 30 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 30 G C 0.469 175.317 174.900 -0.088 0.000 0.986 30 G CA 0.106 45.175 45.100 -0.053 0.000 0.651 30 G HN 0.484 nan 8.290 nan 0.000 0.523 31 A N 0.181 122.940 122.820 -0.103 0.000 2.316 31 A HA 0.710 5.030 4.320 -0.000 0.000 0.284 31 A C 0.419 177.895 177.584 -0.181 0.000 1.115 31 A CA -0.322 51.628 52.037 -0.144 0.000 0.812 31 A CB 0.677 19.570 19.000 -0.180 0.000 1.064 31 A HN 0.157 nan 8.150 nan 0.000 0.489 32 K N 1.061 121.283 120.400 -0.297 0.000 2.234 32 K HA 0.510 4.830 4.320 -0.000 0.000 0.282 32 K C -0.854 175.422 176.600 -0.540 0.000 1.039 32 K CA -0.199 55.703 56.287 -0.642 0.000 0.928 32 K CB 1.426 33.349 32.500 -0.961 0.000 1.039 32 K HN 0.370 nan 8.250 nan 0.000 0.470 33 V N 3.314 122.930 119.914 -0.498 0.000 2.735 33 V HA 0.431 4.551 4.120 -0.000 0.000 0.310 33 V C -0.699 175.418 176.094 0.038 0.000 1.061 33 V CA -1.009 61.204 62.300 -0.145 0.000 0.913 33 V CB 1.875 33.692 31.823 -0.010 0.000 1.005 33 V HN 0.711 nan 8.190 nan 0.000 0.428 34 M N 6.441 126.104 119.600 0.105 0.000 2.093 34 M HA 0.629 5.109 4.480 -0.000 0.000 0.297 34 M C -0.872 175.468 176.300 0.067 0.000 0.938 34 M CA -0.346 55.043 55.300 0.147 0.000 0.920 34 M CB 1.077 33.733 32.600 0.093 0.000 1.517 34 M HN 0.649 nan 8.290 nan 0.000 0.427 35 I N 1.467 122.105 120.570 0.114 0.000 2.676 35 I HA 0.926 5.096 4.170 -0.000 0.000 0.309 35 I C -0.258 175.935 176.117 0.127 0.000 0.990 35 I CA -0.531 60.841 61.300 0.120 0.000 1.168 35 I CB 1.945 40.041 38.000 0.161 0.000 1.343 35 I HN 0.727 nan 8.210 nan 0.000 0.482 36 T N -0.052 114.573 114.554 0.118 0.000 2.901 36 T HA 0.639 4.989 4.350 -0.000 0.000 0.293 36 T C -0.966 173.874 174.700 0.234 0.000 1.084 36 T CA -0.573 61.574 62.100 0.079 0.000 1.008 36 T CB 2.393 71.275 68.868 0.025 0.000 1.170 36 T HN 1.000 nan 8.240 nan 0.000 0.509 37 D N -0.897 119.663 120.400 0.268 0.000 2.926 37 D HA 0.084 4.724 4.640 -0.000 0.000 0.282 37 D C 0.506 176.939 176.300 0.222 0.000 1.201 37 D CA -0.530 53.627 54.000 0.261 0.000 0.735 37 D CB 1.289 42.284 40.800 0.326 0.000 1.257 37 D HN 0.598 nan 8.370 nan 0.000 0.428 38 R N 0.697 121.257 120.500 0.099 0.000 2.119 38 R HA 0.003 4.343 4.340 -0.000 0.000 0.222 38 R C 0.200 176.428 176.300 -0.118 0.000 1.088 38 R CA 0.940 56.992 56.100 -0.081 0.000 0.984 38 R CB -1.037 29.114 30.300 -0.248 0.000 0.884 38 R HN 0.330 nan 8.270 nan 0.000 0.447 39 H N 1.308 120.423 119.070 0.074 0.000 2.969 39 H HA 0.185 4.740 4.556 -0.000 0.000 0.269 39 H C 0.897 176.192 175.328 -0.056 0.000 1.223 39 H CA 0.064 56.117 56.048 0.008 0.000 1.400 39 H CB 1.541 31.281 29.762 -0.037 0.000 1.500 39 H HN 0.064 nan 8.280 nan 0.000 0.486 40 S N 2.440 118.185 115.700 0.076 0.000 2.419 40 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 40 S C 1.367 175.846 174.600 -0.203 0.000 1.016 40 S CA 1.619 59.817 58.200 -0.004 0.000 0.974 40 S CB -0.038 63.243 63.200 0.134 0.000 0.786 40 S HN 0.819 nan 8.310 nan 0.000 0.492 41 D N 1.821 122.165 120.400 -0.094 0.000 2.157 41 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 41 D C 2.009 178.203 176.300 -0.176 0.000 0.995 41 D CA 2.009 55.950 54.000 -0.098 0.000 0.860 41 D CB -1.103 39.675 40.800 -0.037 0.000 1.016 41 D HN 0.417 nan 8.370 nan 0.000 0.452 42 V N -1.586 118.225 119.914 -0.172 0.000 2.759 42 V HA 0.082 4.202 4.120 -0.000 0.000 0.256 42 V C 2.190 178.088 176.094 -0.326 0.000 1.080 42 V CA 1.664 63.847 62.300 -0.195 0.000 1.101 42 V CB -1.358 30.373 31.823 -0.153 0.000 0.698 42 V HN 0.346 nan 8.190 nan 0.000 0.477 43 G N 0.595 109.031 108.800 -0.606 0.000 2.480 43 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 43 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 43 G C 1.474 175.830 174.900 -0.905 0.000 1.200 43 G CA 1.000 45.338 45.100 -1.270 0.000 0.782 43 G HN 0.534 nan 8.290 nan 0.000 0.554 44 E N 0.419 120.215 120.200 -0.673 0.000 2.153 44 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 44 E C 2.284 178.815 176.600 -0.115 0.000 0.988 44 E CA 0.876 57.164 56.400 -0.187 0.000 0.811 44 E CB -0.204 29.456 29.700 -0.067 0.000 0.746 44 E HN 0.575 nan 8.360 nan 0.000 0.466 45 K N 0.842 121.149 120.400 -0.155 0.000 2.097 45 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 45 K C 2.084 178.638 176.600 -0.076 0.000 1.050 45 K CA 1.033 57.264 56.287 -0.094 0.000 0.938 45 K CB 0.003 32.444 32.500 -0.098 0.000 0.718 45 K HN 0.038 nan 8.250 nan 0.000 0.442 46 A N 1.264 124.020 122.820 -0.106 0.000 1.873 46 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 46 A C 2.363 179.938 177.584 -0.015 0.000 1.186 46 A CA 1.785 53.784 52.037 -0.063 0.000 0.616 46 A CB -0.849 18.105 19.000 -0.076 0.000 0.823 46 A HN 0.467 nan 8.150 nan 0.000 0.442 47 A N -0.247 122.581 122.820 0.013 0.000 1.883 47 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 47 A C 2.149 179.762 177.584 0.048 0.000 1.186 47 A CA 2.117 54.196 52.037 0.069 0.000 0.624 47 A CB -0.488 18.599 19.000 0.145 0.000 0.822 47 A HN 0.543 nan 8.150 nan 0.000 0.444 48 K N 0.280 120.698 120.400 0.030 0.000 2.211 48 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 48 K C 2.108 178.716 176.600 0.012 0.000 1.050 48 K CA 1.516 57.818 56.287 0.024 0.000 0.945 48 K CB -0.153 32.355 32.500 0.013 0.000 0.732 48 K HN 0.630 nan 8.250 nan 0.000 0.451 49 S N -0.716 114.985 115.700 0.001 0.000 2.481 49 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 49 S C 1.721 176.322 174.600 0.002 0.000 0.996 49 S CA 0.773 58.971 58.200 -0.004 0.000 0.942 49 S CB 0.187 63.378 63.200 -0.015 0.000 0.768 49 S HN 0.090 nan 8.310 nan 0.000 0.520 50 V N 0.595 120.514 119.914 0.009 0.000 2.685 50 V HA 0.475 4.595 4.120 -0.000 0.000 0.244 50 V C 1.387 177.492 176.094 0.018 0.000 1.054 50 V CA 1.000 63.307 62.300 0.011 0.000 1.076 50 V CB -0.162 31.669 31.823 0.013 0.000 0.725 50 V HN 0.773 nan 8.190 nan 0.000 0.467 51 G N -0.443 108.373 108.800 0.027 0.000 2.428 51 G HA2 0.437 4.396 3.960 -0.000 0.000 0.304 51 G HA3 0.437 4.396 3.960 -0.000 0.000 0.304 51 G C -0.605 174.321 174.900 0.043 0.000 1.303 51 G CA 0.137 45.255 45.100 0.030 0.000 0.825 51 G HN 0.156 nan 8.290 nan 0.000 0.484 52 T N -1.033 113.550 114.554 0.047 0.000 2.874 52 T HA 0.527 4.877 4.350 -0.000 0.000 0.281 52 T C -1.674 173.083 174.700 0.096 0.000 0.994 52 T CA -1.159 60.978 62.100 0.060 0.000 1.015 52 T CB 1.904 70.802 68.868 0.050 0.000 1.028 52 T HN 0.132 nan 8.240 nan 0.000 0.523 53 P HA -0.153 nan 4.420 nan 0.000 0.217 53 P C 1.292 178.732 177.300 0.233 0.000 1.148 53 P CA 1.181 64.368 63.100 0.146 0.000 0.834 53 P CB -0.064 31.689 31.700 0.090 0.000 0.783 54 D N -0.577 119.932 120.400 0.182 0.000 2.312 54 D HA -0.169 4.471 4.640 -0.000 0.000 0.211 54 D C 1.539 177.967 176.300 0.214 0.000 0.964 54 D CA 0.937 55.072 54.000 0.225 0.000 0.877 54 D CB -0.360 40.512 40.800 0.120 0.000 0.924 54 D HN 0.417 nan 8.370 nan 0.000 0.515 55 Q N -0.050 119.816 119.800 0.111 0.000 2.431 55 Q HA 0.308 4.648 4.340 -0.000 0.000 0.244 55 Q C 0.938 176.849 176.000 -0.147 0.000 0.880 55 Q CA -0.112 55.652 55.803 -0.066 0.000 0.954 55 Q CB 1.254 29.973 28.738 -0.033 0.000 1.105 55 Q HN 0.269 nan 8.270 nan 0.000 0.558 56 I N 0.489 121.102 120.570 0.072 0.000 2.775 56 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 56 I C -2.002 174.284 176.117 0.281 0.000 1.287 56 I CA -0.621 60.756 61.300 0.128 0.000 1.029 56 I CB 2.568 40.605 38.000 0.062 0.000 1.282 56 I HN 0.119 nan 8.210 nan 0.000 0.426 57 Q N 4.481 124.485 119.800 0.339 0.000 2.553 57 Q HA 0.473 4.813 4.340 -0.000 0.000 0.293 57 Q C -1.896 174.272 176.000 0.280 0.000 1.038 57 Q CA -0.678 55.293 55.803 0.281 0.000 0.777 57 Q CB 3.373 32.246 28.738 0.225 0.000 1.487 57 Q HN 0.554 nan 8.270 nan 0.000 0.426 58 F N 0.987 121.004 119.950 0.112 0.000 2.522 58 F HA 0.726 5.253 4.527 -0.000 0.000 0.324 58 F C -1.781 174.110 175.800 0.153 0.000 1.077 58 F CA -1.024 57.039 58.000 0.105 0.000 0.944 58 F CB 1.138 40.170 39.000 0.054 0.000 1.175 58 F HN 0.469 nan 8.300 nan 0.000 0.468 59 F N 5.441 124.632 119.950 -1.264 0.000 2.617 59 F HA 0.324 4.851 4.527 -0.000 0.000 0.325 59 F C -0.731 174.323 175.800 -1.245 0.000 1.179 59 F CA -0.542 56.881 58.000 -0.960 0.000 0.965 59 F CB 1.345 40.056 39.000 -0.482 0.000 1.232 59 F HN 0.605 nan 8.300 nan 0.000 0.461 60 Q N 6.719 125.726 119.800 -1.320 0.000 2.286 60 Q HA 0.190 4.530 4.340 -0.000 0.000 0.267 60 Q C -1.305 174.446 176.000 -0.416 0.000 1.028 60 Q CA 0.252 55.684 55.803 -0.618 0.000 0.901 60 Q CB 0.380 28.965 28.738 -0.255 0.000 1.183 60 Q HN 0.851 nan 8.270 nan 0.000 0.392 61 H N 2.872 121.788 119.070 -0.257 0.000 3.094 61 H HA 0.137 4.693 4.556 -0.000 0.000 0.346 61 H C -2.015 173.242 175.328 -0.119 0.000 1.238 61 H CA -0.758 55.192 56.048 -0.163 0.000 1.209 61 H CB 1.949 31.664 29.762 -0.078 0.000 1.911 61 H HN 0.719 nan 8.280 nan 0.000 0.540 62 D N 2.282 122.238 120.400 -0.740 0.000 2.303 62 D HA 0.071 4.710 4.640 -0.000 0.000 0.236 62 D C 1.115 176.912 176.300 -0.838 0.000 1.068 62 D CA 0.064 53.748 54.000 -0.527 0.000 0.830 62 D CB 1.723 42.374 40.800 -0.248 0.000 1.109 62 D HN 0.635 nan 8.370 nan 0.000 0.496 63 S N 2.005 117.444 115.700 -0.434 0.000 2.440 63 S HA -0.226 4.244 4.470 -0.000 0.000 0.238 63 S C 1.707 176.514 174.600 0.346 0.000 1.010 63 S CA 1.440 59.621 58.200 -0.032 0.000 0.972 63 S CB -0.329 63.003 63.200 0.221 0.000 0.774 63 S HN 0.430 nan 8.310 nan 0.000 0.501 64 S N 0.690 116.490 115.700 0.166 0.000 2.561 64 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 64 S C 0.369 175.205 174.600 0.393 0.000 0.977 64 S CA 0.338 58.716 58.200 0.296 0.000 0.926 64 S CB -0.574 62.714 63.200 0.147 0.000 0.769 64 S HN 0.522 nan 8.310 nan 0.000 0.533 65 D N 2.140 122.671 120.400 0.218 0.000 2.422 65 D HA 0.181 4.821 4.640 -0.000 0.000 0.227 65 D C 0.932 177.438 176.300 0.342 0.000 1.190 65 D CA -0.228 53.892 54.000 0.199 0.000 0.905 65 D CB 0.722 41.555 40.800 0.056 0.000 1.034 65 D HN 0.408 nan 8.370 nan 0.000 0.507 66 E N 2.718 122.978 120.200 0.100 0.000 2.033 66 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 66 E C 0.690 177.280 176.600 -0.016 0.000 1.011 66 E CA 1.511 57.724 56.400 -0.312 0.000 0.815 66 E CB 0.230 29.387 29.700 -0.906 0.000 0.755 66 E HN 0.519 nan 8.360 nan 0.000 0.451 67 D N -0.473 119.922 120.400 -0.009 0.000 2.149 67 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 67 D C 1.869 178.224 176.300 0.091 0.000 0.990 67 D CA 1.277 55.291 54.000 0.023 0.000 0.839 67 D CB -0.682 40.127 40.800 0.015 0.000 0.948 67 D HN 0.413 nan 8.370 nan 0.000 0.460 68 G N -0.139 108.762 108.800 0.167 0.000 2.450 68 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 68 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 68 G C 1.474 176.294 174.900 -0.133 0.000 1.130 68 G CA 0.363 45.556 45.100 0.155 0.000 0.760 68 G HN 0.292 nan 8.290 nan 0.000 0.557 69 W N 1.009 122.281 121.300 -0.047 0.000 2.342 69 W HA -0.055 4.605 4.660 0.000 0.000 0.297 69 W C 3.000 179.479 176.519 -0.066 0.000 1.213 69 W CA 1.655 58.933 57.345 -0.112 0.000 1.251 69 W CB -0.294 29.184 29.460 0.031 0.000 1.136 69 W HN 0.082 nan 8.180 nan 0.000 0.526 70 T N -0.033 114.608 114.554 0.147 0.000 2.777 70 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 70 T C 1.573 176.280 174.700 0.011 0.000 1.040 70 T CA 1.428 63.563 62.100 0.057 0.000 1.141 70 T CB -0.191 68.677 68.868 -0.001 0.000 0.868 70 T HN 0.131 nan 8.240 nan 0.000 0.444 71 K N 0.698 121.079 120.400 -0.031 0.000 2.097 71 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 71 K C 2.173 178.537 176.600 -0.394 0.000 1.050 71 K CA 0.748 56.989 56.287 -0.075 0.000 0.938 71 K CB -0.332 32.223 32.500 0.091 0.000 0.718 71 K HN 0.145 nan 8.250 nan 0.000 0.442 72 L N 0.487 121.370 121.223 -0.567 0.000 2.046 72 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 72 L C 1.893 178.404 176.870 -0.599 0.000 1.077 72 L CA 1.682 55.899 54.840 -1.038 0.000 0.747 72 L CB -0.484 41.056 42.059 -0.865 0.000 0.896 72 L HN -0.002 nan 8.230 nan 0.000 0.432 73 F N 0.242 120.001 119.950 -0.318 0.000 2.146 73 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 73 F C 2.315 178.000 175.800 -0.191 0.000 1.096 73 F CA 1.663 59.557 58.000 -0.176 0.000 1.275 73 F CB -0.481 38.479 39.000 -0.067 0.000 1.008 73 F HN 0.193 nan 8.300 nan 0.000 0.480 74 D N -0.044 120.338 120.400 -0.030 0.000 2.117 74 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 74 D C 2.360 178.570 176.300 -0.150 0.000 0.987 74 D CA 1.459 55.419 54.000 -0.067 0.000 0.829 74 D CB -0.658 40.108 40.800 -0.056 0.000 0.961 74 D HN 0.248 nan 8.370 nan 0.000 0.460 75 A N 0.481 123.136 122.820 -0.276 0.000 1.902 75 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 75 A C 2.382 179.785 177.584 -0.302 0.000 1.181 75 A CA 2.131 53.993 52.037 -0.291 0.000 0.623 75 A CB -0.904 17.841 19.000 -0.425 0.000 0.818 75 A HN 0.219 nan 8.150 nan 0.000 0.443 76 T N -0.534 113.817 114.554 -0.339 0.000 2.708 76 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 76 T C 1.875 176.490 174.700 -0.142 0.000 1.037 76 T CA 1.562 63.522 62.100 -0.233 0.000 1.146 76 T CB -0.245 68.481 68.868 -0.237 0.000 0.865 76 T HN 0.718 nan 8.240 nan 0.000 0.435 77 E N 1.035 121.171 120.200 -0.107 0.000 2.110 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 77 E C 2.254 178.816 176.600 -0.064 0.000 0.988 77 E CA 1.022 57.401 56.400 -0.036 0.000 0.804 77 E CB -0.058 29.645 29.700 0.005 0.000 0.745 77 E HN 0.381 nan 8.360 nan 0.000 0.458 78 K N -0.200 120.134 120.400 -0.109 0.000 2.148 78 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 78 K C 1.827 178.328 176.600 -0.166 0.000 1.050 78 K CA 1.082 57.302 56.287 -0.111 0.000 0.942 78 K CB -0.039 32.396 32.500 -0.107 0.000 0.724 78 K HN 0.170 nan 8.250 nan 0.000 0.446 79 A N -0.147 122.492 122.820 -0.301 0.000 1.911 79 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 79 A C 1.434 178.732 177.584 -0.476 0.000 1.189 79 A CA 0.654 52.373 52.037 -0.530 0.000 0.639 79 A CB -0.165 18.256 19.000 -0.965 0.000 0.839 79 A HN 0.340 nan 8.150 nan 0.000 0.449 80 F N -1.294 118.633 119.950 -0.038 0.000 2.728 80 F HA 0.458 4.984 4.527 -0.000 0.000 0.314 80 F C 1.279 177.062 175.800 -0.029 0.000 1.094 80 F CA 0.355 58.336 58.000 -0.031 0.000 1.217 80 F CB 0.739 39.718 39.000 -0.036 0.000 1.056 80 F HN 0.492 nan 8.300 nan 0.000 0.577 81 G N 0.718 109.585 108.800 0.111 0.000 2.498 81 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.651 81 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.651 81 G C -3.042 171.895 174.900 0.060 0.000 1.284 81 G CA -1.571 43.568 45.100 0.065 0.000 0.950 81 G HN -0.174 nan 8.290 nan 0.000 0.511 82 P HA 0.287 nan 4.420 nan 0.000 0.260 82 P C 0.522 177.855 177.300 0.055 0.000 1.172 82 P CA -0.219 62.912 63.100 0.050 0.000 0.760 82 P CB 0.605 32.326 31.700 0.036 0.000 0.773 83 V N 3.549 123.506 119.914 0.072 0.000 2.585 83 V HA 0.041 4.161 4.120 -0.000 0.000 0.296 83 V C 1.481 177.618 176.094 0.072 0.000 1.035 83 V CA 1.219 63.543 62.300 0.040 0.000 1.084 83 V CB 0.755 32.550 31.823 -0.047 0.000 0.953 83 V HN 0.748 nan 8.190 nan 0.000 0.483 84 S N 1.879 117.599 115.700 0.033 0.000 2.549 84 S HA 0.181 4.651 4.470 -0.000 0.000 0.225 84 S C 0.543 175.161 174.600 0.029 0.000 1.039 84 S CA -0.073 58.143 58.200 0.028 0.000 0.942 84 S CB 0.591 63.786 63.200 -0.007 0.000 0.881 84 S HN 0.673 nan 8.310 nan 0.000 0.503 85 T N 2.631 117.204 114.554 0.032 0.000 2.916 85 T HA 0.698 5.047 4.350 -0.000 0.000 0.298 85 T C -1.773 172.985 174.700 0.098 0.000 1.031 85 T CA -0.491 61.643 62.100 0.057 0.000 0.993 85 T CB 1.978 70.862 68.868 0.027 0.000 1.045 85 T HN 0.254 nan 8.240 nan 0.000 0.454 86 L N 3.249 124.552 121.223 0.134 0.000 2.409 86 L HA 0.796 5.136 4.340 -0.000 0.000 0.272 86 L C -1.529 175.437 176.870 0.161 0.000 0.980 86 L CA -0.656 54.281 54.840 0.161 0.000 0.826 86 L CB 1.900 44.095 42.059 0.228 0.000 1.268 86 L HN 0.507 nan 8.230 nan 0.000 0.407 87 V N 5.059 125.065 119.914 0.154 0.000 2.349 87 V HA 0.445 4.565 4.120 -0.000 0.000 0.284 87 V C -0.226 175.948 176.094 0.133 0.000 1.014 87 V CA -0.683 61.686 62.300 0.115 0.000 0.826 87 V CB 1.179 33.028 31.823 0.043 0.000 1.009 87 V HN 0.719 nan 8.190 nan 0.000 0.431 88 N N 4.605 123.390 118.700 0.141 0.000 2.605 88 N HA 0.101 4.841 4.740 -0.000 0.000 0.258 88 N C 0.853 176.425 175.510 0.103 0.000 1.156 88 N CA 0.113 53.267 53.050 0.173 0.000 1.008 88 N CB 0.588 39.164 38.487 0.150 0.000 1.354 88 N HN 0.717 nan 8.380 nan 0.000 0.509 89 N N 1.112 119.867 118.700 0.093 0.000 2.348 89 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 89 N C 0.041 175.591 175.510 0.067 0.000 1.094 89 N CA -0.150 52.933 53.050 0.055 0.000 0.885 89 N CB 0.509 39.008 38.487 0.020 0.000 1.065 89 N HN 0.305 nan 8.380 nan 0.000 0.472 90 A N 0.702 123.576 122.820 0.090 0.000 2.524 90 A HA 0.508 4.828 4.320 -0.000 0.000 0.250 90 A C 0.461 178.095 177.584 0.083 0.000 1.078 90 A CA 0.555 52.644 52.037 0.086 0.000 0.761 90 A CB -0.168 18.887 19.000 0.091 0.000 1.012 90 A HN 0.396 nan 8.150 nan 0.000 0.500 91 G N 1.190 110.039 108.800 0.082 0.000 2.601 91 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 91 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 91 G C -0.878 174.091 174.900 0.116 0.000 1.456 91 G CA -0.082 45.073 45.100 0.092 0.000 0.804 91 G HN 1.347 nan 8.290 nan 0.000 0.499 92 I N -1.956 118.694 120.570 0.135 0.000 3.145 92 I HA 0.975 5.144 4.170 -0.000 0.000 0.313 92 I C -0.455 175.778 176.117 0.193 0.000 1.122 92 I CA -1.762 59.613 61.300 0.125 0.000 0.987 92 I CB 1.469 39.516 38.000 0.078 0.000 1.236 92 I HN 1.179 nan 8.210 nan 0.000 0.453 93 A N 2.790 125.661 122.820 0.085 0.000 2.454 93 A HA 0.824 5.144 4.320 -0.000 0.000 0.302 93 A C -1.377 176.211 177.584 0.005 0.000 1.079 93 A CA -0.589 51.454 52.037 0.010 0.000 0.731 93 A CB 1.815 20.633 19.000 -0.305 0.000 1.299 93 A HN 0.596 nan 8.150 nan 0.000 0.413 94 V N 1.554 121.482 119.914 0.022 0.000 2.531 94 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 94 V C 0.195 176.300 176.094 0.018 0.000 1.034 94 V CA -0.637 61.684 62.300 0.035 0.000 0.865 94 V CB 1.748 33.618 31.823 0.079 0.000 0.995 94 V HN 0.960 nan 8.190 nan 0.000 0.424 95 N N 4.570 123.274 118.700 0.007 0.000 3.124 95 N HA 0.210 4.950 4.740 -0.000 0.000 0.284 95 N C -0.660 174.869 175.510 0.031 0.000 1.209 95 N CA -0.280 52.773 53.050 0.005 0.000 1.149 95 N CB 0.059 38.541 38.487 -0.009 0.000 1.434 95 N HN 0.442 nan 8.380 nan 0.000 0.529 96 K N 0.783 121.216 120.400 0.055 0.000 2.498 96 K HA 0.210 4.530 4.320 -0.000 0.000 0.254 96 K C -0.397 176.252 176.600 0.081 0.000 0.933 96 K CA -0.632 55.695 56.287 0.066 0.000 0.806 96 K CB 1.819 34.367 32.500 0.079 0.000 1.301 96 K HN 0.378 nan 8.250 nan 0.000 0.432 97 S N -0.334 115.407 115.700 0.068 0.000 2.614 97 S HA 0.174 4.644 4.470 -0.000 0.000 0.265 97 S C 1.470 176.117 174.600 0.079 0.000 1.303 97 S CA -0.709 57.534 58.200 0.071 0.000 1.000 97 S CB 0.828 64.059 63.200 0.051 0.000 0.935 97 S HN 0.243 nan 8.310 nan 0.000 0.551 98 V N 1.278 121.239 119.914 0.078 0.000 2.332 98 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 98 V C 2.799 178.903 176.094 0.017 0.000 1.055 98 V CA 2.412 64.749 62.300 0.062 0.000 1.038 98 V CB -1.256 30.593 31.823 0.042 0.000 0.651 98 V HN 1.064 nan 8.190 nan 0.000 0.450 99 E N 0.338 120.546 120.200 0.014 0.000 2.118 99 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 99 E C 1.725 178.327 176.600 0.004 0.000 0.992 99 E CA 1.660 58.060 56.400 -0.000 0.000 0.804 99 E CB -0.038 29.665 29.700 0.005 0.000 0.741 99 E HN 0.751 nan 8.360 nan 0.000 0.458 100 E N 0.137 120.350 120.200 0.022 0.000 2.444 100 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 100 E C -0.510 176.114 176.600 0.040 0.000 1.041 100 E CA -0.122 56.293 56.400 0.026 0.000 0.883 100 E CB 0.853 30.570 29.700 0.029 0.000 1.024 100 E HN 0.024 nan 8.360 nan 0.000 0.470 101 T N 2.237 116.821 114.554 0.050 0.000 2.794 101 T HA 0.120 4.469 4.350 -0.000 0.000 0.296 101 T C 0.437 175.177 174.700 0.066 0.000 0.949 101 T CA -0.339 61.814 62.100 0.088 0.000 1.101 101 T CB 1.072 70.033 68.868 0.155 0.000 0.905 101 T HN 0.155 nan 8.240 nan 0.000 0.516 102 T N 0.773 115.378 114.554 0.083 0.000 2.904 102 T HA 0.172 4.522 4.350 -0.000 0.000 0.290 102 T C 1.594 176.361 174.700 0.111 0.000 1.018 102 T CA -0.695 61.446 62.100 0.068 0.000 1.075 102 T CB 0.832 69.737 68.868 0.063 0.000 0.986 102 T HN 0.424 nan 8.240 nan 0.000 0.523 103 T N 1.768 116.367 114.554 0.075 0.000 2.833 103 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 103 T C 2.322 177.133 174.700 0.186 0.000 1.054 103 T CA 1.332 63.502 62.100 0.117 0.000 1.135 103 T CB -0.689 68.209 68.868 0.051 0.000 0.869 103 T HN 0.819 nan 8.240 nan 0.000 0.466 104 A N 1.587 124.483 122.820 0.126 0.000 1.898 104 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 104 A C 2.212 179.871 177.584 0.125 0.000 1.181 104 A CA 1.499 53.602 52.037 0.111 0.000 0.620 104 A CB -0.479 18.566 19.000 0.076 0.000 0.819 104 A HN 0.538 nan 8.150 nan 0.000 0.442 105 E N -1.169 119.113 120.200 0.137 0.000 2.077 105 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 105 E C 1.864 178.566 176.600 0.171 0.000 0.989 105 E CA 1.045 57.525 56.400 0.133 0.000 0.800 105 E CB -0.275 29.504 29.700 0.131 0.000 0.746 105 E HN 0.852 nan 8.360 nan 0.000 0.452 106 W N 2.145 123.464 121.300 0.030 0.000 2.333 106 W HA -0.213 4.447 4.660 -0.000 0.000 0.316 106 W C 1.821 178.354 176.519 0.024 0.000 1.215 106 W CA 1.480 58.841 57.345 0.028 0.000 1.278 106 W CB -0.167 29.305 29.460 0.020 0.000 1.154 106 W HN -0.019 nan 8.180 nan 0.000 0.486 107 R N 0.279 120.877 120.500 0.163 0.000 2.075 107 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 107 R C 2.376 178.661 176.300 -0.025 0.000 1.126 107 R CA 1.639 57.762 56.100 0.038 0.000 0.963 107 R CB -0.677 29.699 30.300 0.126 0.000 0.858 107 R HN 0.157 nan 8.270 nan 0.000 0.435 108 K N 1.304 121.715 120.400 0.017 0.000 2.057 108 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 108 K C 2.126 178.713 176.600 -0.021 0.000 1.049 108 K CA 1.115 57.409 56.287 0.012 0.000 0.931 108 K CB -0.093 32.430 32.500 0.037 0.000 0.714 108 K HN 0.132 nan 8.250 nan 0.000 0.440 109 L N 1.006 122.200 121.223 -0.048 0.000 2.093 109 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 109 L C 2.069 178.850 176.870 -0.149 0.000 1.085 109 L CA 0.956 55.757 54.840 -0.066 0.000 0.755 109 L CB -0.061 41.971 42.059 -0.044 0.000 0.904 109 L HN 0.221 nan 8.230 nan 0.000 0.435 110 L N -0.409 120.652 121.223 -0.271 0.000 2.141 110 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 110 L C 2.799 179.558 176.870 -0.185 0.000 1.094 110 L CA 0.819 55.473 54.840 -0.310 0.000 0.763 110 L CB -0.787 40.989 42.059 -0.473 0.000 0.908 110 L HN 0.344 nan 8.230 nan 0.000 0.437 111 A N -0.291 122.461 122.820 -0.114 0.000 1.940 111 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 111 A C 2.271 179.839 177.584 -0.026 0.000 1.176 111 A CA 1.923 53.931 52.037 -0.047 0.000 0.631 111 A CB -0.548 18.460 19.000 0.013 0.000 0.814 111 A HN 0.213 nan 8.150 nan 0.000 0.446 112 V N 0.061 119.963 119.914 -0.020 0.000 2.341 112 V HA -0.115 4.004 4.120 -0.000 0.000 0.240 112 V C 2.085 178.176 176.094 -0.004 0.000 1.035 112 V CA 1.777 64.086 62.300 0.016 0.000 1.033 112 V CB -0.945 30.895 31.823 0.028 0.000 0.678 112 V HN 0.489 nan 8.190 nan 0.000 0.464 113 N N 0.087 118.758 118.700 -0.049 0.000 2.244 113 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 113 N C 1.330 176.769 175.510 -0.117 0.000 1.016 113 N CA 1.165 54.164 53.050 -0.085 0.000 0.866 113 N CB -0.097 38.304 38.487 -0.143 0.000 0.980 113 N HN 0.368 nan 8.380 nan 0.000 0.430 114 L N -0.036 121.098 121.223 -0.148 0.000 2.590 114 L HA 0.228 4.568 4.340 -0.000 0.000 0.181 114 L C 1.035 177.797 176.870 -0.181 0.000 1.134 114 L CA 1.253 55.994 54.840 -0.166 0.000 0.850 114 L CB -0.692 41.239 42.059 -0.213 0.000 1.172 114 L HN -0.166 nan 8.230 nan 0.000 0.498 115 D N 0.148 120.397 120.400 -0.252 0.000 2.123 115 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 115 D C 2.035 177.945 176.300 -0.651 0.000 0.992 115 D CA 1.547 55.246 54.000 -0.501 0.000 0.833 115 D CB -0.571 39.941 40.800 -0.479 0.000 0.954 115 D HN 0.511 nan 8.370 nan 0.000 0.455 116 G N 0.645 109.317 108.800 -0.212 0.000 2.440 116 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 116 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 116 G C 1.841 176.796 174.900 0.092 0.000 1.154 116 G CA 0.942 46.117 45.100 0.125 0.000 0.767 116 G HN 0.269 nan 8.290 nan 0.000 0.552 117 V N 0.448 120.366 119.914 0.006 0.000 2.427 117 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 117 V C 2.303 178.343 176.094 -0.090 0.000 1.051 117 V CA 1.602 63.895 62.300 -0.010 0.000 1.048 117 V CB -0.621 31.197 31.823 -0.008 0.000 0.666 117 V HN 0.382 nan 8.190 nan 0.000 0.456 118 F N 0.889 120.679 119.950 -0.266 0.000 2.102 118 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 118 F C 2.114 177.778 175.800 -0.226 0.000 1.105 118 F CA 1.375 59.221 58.000 -0.257 0.000 1.239 118 F CB -0.711 38.096 39.000 -0.321 0.000 0.991 118 F HN 0.144 nan 8.300 nan 0.000 0.474 119 F N 0.446 120.048 119.950 -0.579 0.000 2.095 119 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 119 F C 2.724 177.772 175.800 -1.253 0.000 1.104 119 F CA 0.715 58.181 58.000 -0.890 0.000 1.232 119 F CB -1.183 37.454 39.000 -0.604 0.000 0.987 119 F HN 0.142 nan 8.300 nan 0.000 0.475 120 G N -0.502 107.487 108.800 -1.353 0.000 2.402 120 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.216 120 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.216 120 G C 1.584 176.107 174.900 -0.628 0.000 1.162 120 G CA 1.379 45.502 45.100 -1.628 0.000 0.777 120 G HN 0.239 nan 8.290 nan 0.000 0.539 121 T N 0.176 114.490 114.554 -0.400 0.000 2.708 121 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 121 T C 2.306 176.857 174.700 -0.249 0.000 1.037 121 T CA 1.284 63.258 62.100 -0.210 0.000 1.146 121 T CB -0.120 68.686 68.868 -0.102 0.000 0.865 121 T HN 0.304 nan 8.240 nan 0.000 0.435 122 R N 0.358 120.627 120.500 -0.386 0.000 2.080 122 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 122 R C 2.424 178.511 176.300 -0.356 0.000 1.137 122 R CA 1.393 57.270 56.100 -0.372 0.000 0.943 122 R CB -0.546 29.383 30.300 -0.619 0.000 0.846 122 R HN 0.278 nan 8.270 nan 0.000 0.431 123 L N 0.647 121.588 121.223 -0.469 0.000 2.093 123 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 123 L C 2.180 178.691 176.870 -0.599 0.000 1.085 123 L CA 2.260 56.782 54.840 -0.530 0.000 0.755 123 L CB -0.997 40.700 42.059 -0.603 0.000 0.904 123 L HN 0.340 nan 8.230 nan 0.000 0.435 124 G N -0.024 108.509 108.800 -0.445 0.000 2.476 124 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 124 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 124 G C 1.624 176.436 174.900 -0.147 0.000 1.164 124 G CA 1.361 46.350 45.100 -0.185 0.000 0.768 124 G HN 0.492 nan 8.290 nan 0.000 0.560 125 I N 0.379 120.862 120.570 -0.144 0.000 2.179 125 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 125 I C 3.053 179.046 176.117 -0.207 0.000 1.088 125 I CA 1.338 62.577 61.300 -0.102 0.000 1.357 125 I CB -0.382 37.606 38.000 -0.020 0.000 1.051 125 I HN 0.266 nan 8.210 nan 0.000 0.409 126 Q N 0.238 119.894 119.800 -0.241 0.000 2.124 126 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 126 Q C 2.335 178.184 176.000 -0.252 0.000 0.977 126 Q CA 1.077 56.724 55.803 -0.260 0.000 0.850 126 Q CB -0.120 28.474 28.738 -0.239 0.000 0.901 126 Q HN 0.414 nan 8.270 nan 0.000 0.429 127 R N 0.077 120.414 120.500 -0.271 0.000 2.127 127 R HA 0.117 4.457 4.340 -0.000 0.000 0.217 127 R C 1.861 178.117 176.300 -0.072 0.000 1.074 127 R CA 0.912 56.899 56.100 -0.189 0.000 0.991 127 R CB -0.015 30.112 30.300 -0.288 0.000 0.895 127 R HN 0.373 nan 8.270 nan 0.000 0.450 128 M N 1.310 120.878 119.600 -0.053 0.000 2.441 128 M HA 0.071 4.551 4.480 -0.000 0.000 0.244 128 M C 0.501 176.773 176.300 -0.047 0.000 1.122 128 M CA 0.170 55.471 55.300 0.001 0.000 1.041 128 M CB 0.194 32.834 32.600 0.067 0.000 1.438 128 M HN -0.077 nan 8.290 nan 0.000 0.484 129 K N 0.986 121.302 120.400 -0.140 0.000 2.258 129 K HA 0.181 4.501 4.320 -0.000 0.000 0.264 129 K C -0.368 176.147 176.600 -0.141 0.000 1.007 129 K CA -0.152 56.020 56.287 -0.191 0.000 0.941 129 K CB 0.073 32.225 32.500 -0.580 0.000 0.966 129 K HN 0.222 nan 8.250 nan 0.000 0.480 130 N N 0.836 119.499 118.700 -0.063 0.000 2.727 130 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 130 N C -0.829 174.667 175.510 -0.022 0.000 1.048 130 N CA 0.765 53.800 53.050 -0.024 0.000 0.714 130 N CB -0.653 37.807 38.487 -0.045 0.000 0.959 130 N HN 0.633 nan 8.380 nan 0.000 0.544 131 K N -0.483 119.909 120.400 -0.013 0.000 2.501 131 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 131 K C 1.070 177.671 176.600 0.001 0.000 1.067 131 K CA 0.351 56.633 56.287 -0.008 0.000 1.060 131 K CB 0.979 33.473 32.500 -0.011 0.000 0.873 131 K HN 0.323 nan 8.250 nan 0.000 0.540 132 G N 1.971 110.775 108.800 0.007 0.000 2.283 132 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 132 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 132 G C 0.527 175.429 174.900 0.003 0.000 1.029 132 G CA 0.393 45.498 45.100 0.008 0.000 0.840 132 G HN 0.298 nan 8.290 nan 0.000 0.505 133 L N -0.405 120.820 121.223 0.004 0.000 2.477 133 L HA 0.376 4.716 4.340 -0.000 0.000 0.220 133 L C 2.083 178.948 176.870 -0.008 0.000 1.106 133 L CA 0.526 55.365 54.840 -0.001 0.000 0.851 133 L CB -0.041 42.021 42.059 0.005 0.000 0.994 133 L HN 0.916 nan 8.230 nan 0.000 0.462 134 G N 1.357 110.157 108.800 -0.001 0.000 2.298 134 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.287 134 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.287 134 G C 0.340 175.233 174.900 -0.011 0.000 1.075 134 G CA 0.041 45.136 45.100 -0.007 0.000 0.960 134 G HN 0.492 nan 8.290 nan 0.000 0.502 135 A N -0.314 122.510 122.820 0.007 0.000 2.498 135 A HA 0.693 5.013 4.320 -0.000 0.000 0.239 135 A C 0.867 178.460 177.584 0.015 0.000 1.068 135 A CA 1.128 53.175 52.037 0.017 0.000 0.766 135 A CB 0.809 19.829 19.000 0.034 0.000 1.003 135 A HN 1.877 nan 8.150 nan 0.000 0.497 136 S N 1.506 117.215 115.700 0.016 0.000 2.575 136 S HA 0.619 5.089 4.470 -0.000 0.000 0.278 136 S C -0.981 173.646 174.600 0.046 0.000 1.139 136 S CA -0.551 57.656 58.200 0.013 0.000 0.954 136 S CB 0.441 63.623 63.200 -0.030 0.000 1.054 136 S HN 0.552 nan 8.310 nan 0.000 0.483 137 I N 5.316 125.917 120.570 0.052 0.000 2.382 137 I HA 0.463 4.633 4.170 -0.000 0.000 0.286 137 I C -0.752 175.404 176.117 0.064 0.000 1.002 137 I CA -0.580 60.762 61.300 0.070 0.000 1.135 137 I CB 1.551 39.588 38.000 0.061 0.000 1.288 137 I HN 0.555 nan 8.210 nan 0.000 0.448 138 I N 6.312 126.929 120.570 0.078 0.000 2.330 138 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 138 I C -0.446 175.707 176.117 0.061 0.000 1.025 138 I CA -0.518 60.823 61.300 0.070 0.000 1.197 138 I CB 0.731 38.782 38.000 0.085 0.000 1.358 138 I HN 0.480 nan 8.210 nan 0.000 0.467 139 N N 6.765 125.490 118.700 0.041 0.000 2.439 139 N HA 0.270 5.010 4.740 -0.000 0.000 0.249 139 N C -0.416 175.078 175.510 -0.026 0.000 1.003 139 N CA -0.598 52.462 53.050 0.016 0.000 0.942 139 N CB 1.408 39.897 38.487 0.004 0.000 1.115 139 N HN 0.475 nan 8.380 nan 0.000 0.505 140 M N 1.918 121.508 119.600 -0.017 0.000 2.307 140 M HA 0.062 4.542 4.480 -0.000 0.000 0.346 140 M C 0.795 177.036 176.300 -0.098 0.000 1.552 140 M CA 0.450 55.724 55.300 -0.043 0.000 1.116 140 M CB -0.028 32.571 32.600 -0.003 0.000 1.889 140 M HN 0.467 nan 8.290 nan 0.000 0.460 141 S N 2.622 118.204 115.700 -0.197 0.000 4.093 141 S HA 0.865 5.335 4.470 -0.000 0.000 0.213 141 S C -0.430 174.112 174.600 -0.097 0.000 1.039 141 S CA 0.075 58.137 58.200 -0.230 0.000 1.687 141 S CB 0.671 63.580 63.200 -0.485 0.000 0.882 141 S HN 0.865 nan 8.310 nan 0.000 0.701 142 S N -1.546 114.166 115.700 0.021 0.000 2.645 142 S HA 0.245 4.715 4.470 -0.000 0.000 0.268 142 S C 0.549 175.330 174.600 0.302 0.000 1.110 142 S CA -0.039 58.253 58.200 0.153 0.000 0.823 142 S CB -0.247 63.048 63.200 0.159 0.000 1.091 142 S HN 0.786 nan 8.310 nan 0.000 0.466 143 I N 0.387 121.035 120.570 0.130 0.000 2.614 143 I HA 0.105 4.274 4.170 -0.000 0.000 0.258 143 I C 1.539 177.744 176.117 0.146 0.000 1.189 143 I CA 1.023 62.366 61.300 0.071 0.000 1.462 143 I CB -0.390 37.428 38.000 -0.303 0.000 1.092 143 I HN 0.463 nan 8.210 nan 0.000 0.442 144 E N 1.975 122.255 120.200 0.133 0.000 2.515 144 E HA -0.040 4.310 4.350 -0.000 0.000 0.201 144 E C 2.047 178.728 176.600 0.135 0.000 1.071 144 E CA 0.971 57.471 56.400 0.167 0.000 0.880 144 E CB -0.147 29.739 29.700 0.311 0.000 0.828 144 E HN 0.727 nan 8.360 nan 0.000 0.540 145 G N -1.223 107.686 108.800 0.180 0.000 2.887 145 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.211 145 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.211 145 G C 1.092 175.979 174.900 -0.021 0.000 1.152 145 G CA -0.219 44.933 45.100 0.087 0.000 0.769 145 G HN 0.127 nan 8.290 nan 0.000 0.541 146 F N 0.062 120.023 119.950 0.018 0.000 2.453 146 F HA 0.298 4.825 4.527 -0.000 0.000 0.284 146 F C 1.015 176.825 175.800 0.018 0.000 1.065 146 F CA 0.121 58.109 58.000 -0.020 0.000 1.411 146 F CB 0.600 39.559 39.000 -0.068 0.000 1.131 146 F HN 0.017 nan 8.300 nan 0.000 0.582 147 V N -2.081 117.981 119.914 0.247 0.000 3.074 147 V HA 0.934 5.054 4.120 -0.000 0.000 0.314 147 V C 0.069 176.258 176.094 0.160 0.000 1.117 147 V CA -0.909 61.503 62.300 0.186 0.000 1.014 147 V CB 0.923 32.876 31.823 0.217 0.000 1.057 147 V HN 0.076 nan 8.190 nan 0.000 0.438 148 G N 0.215 109.099 108.800 0.139 0.000 2.488 148 G HA2 0.566 4.526 3.960 -0.000 0.000 0.318 148 G HA3 0.566 4.526 3.960 -0.000 0.000 0.318 148 G C -1.377 173.615 174.900 0.153 0.000 1.188 148 G CA -0.234 44.946 45.100 0.134 0.000 0.944 148 G HN 0.948 nan 8.290 nan 0.000 0.495 149 D N 0.134 120.624 120.400 0.150 0.000 2.863 149 D HA 0.277 4.917 4.640 -0.000 0.000 0.245 149 D C -1.551 174.821 176.300 0.121 0.000 1.211 149 D CA -1.613 52.477 54.000 0.150 0.000 0.888 149 D CB 2.872 43.771 40.800 0.166 0.000 1.483 149 D HN 0.097 nan 8.370 nan 0.000 0.533 150 P HA -0.086 nan 4.420 nan 0.000 0.218 150 P C 0.621 177.968 177.300 0.078 0.000 1.146 150 P CA 0.690 63.839 63.100 0.081 0.000 0.813 150 P CB 0.439 32.179 31.700 0.067 0.000 0.778 151 S N -0.860 114.888 115.700 0.080 0.000 2.601 151 S HA 0.320 4.790 4.470 -0.000 0.000 0.244 151 S C 0.768 175.413 174.600 0.075 0.000 1.001 151 S CA -0.279 57.962 58.200 0.068 0.000 0.984 151 S CB -0.152 63.076 63.200 0.048 0.000 0.842 151 S HN 0.105 nan 8.310 nan 0.000 0.474 152 L N 0.674 121.962 121.223 0.108 0.000 3.186 152 L HA 0.343 4.683 4.340 -0.000 0.000 0.317 152 L C 1.750 178.738 176.870 0.197 0.000 1.296 152 L CA -0.424 54.500 54.840 0.141 0.000 0.870 152 L CB 0.114 42.261 42.059 0.147 0.000 1.302 152 L HN 0.359 nan 8.230 nan 0.000 0.590 153 G N 0.899 109.805 108.800 0.177 0.000 2.672 153 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 153 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 153 G C 1.611 176.675 174.900 0.273 0.000 1.238 153 G CA 1.306 46.532 45.100 0.210 0.000 0.791 153 G HN 0.498 nan 8.290 nan 0.000 0.606 154 A N -0.469 122.531 122.820 0.300 0.000 1.908 154 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 154 A C 2.271 179.887 177.584 0.053 0.000 1.181 154 A CA 1.930 54.079 52.037 0.187 0.000 0.627 154 A CB -0.759 18.336 19.000 0.158 0.000 0.818 154 A HN 0.504 nan 8.150 nan 0.000 0.445 155 Y N 1.072 121.376 120.300 0.007 0.000 2.097 155 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 155 Y C 2.211 178.110 175.900 -0.001 0.000 1.152 155 Y CA 2.224 60.319 58.100 -0.009 0.000 1.136 155 Y CB -0.706 37.768 38.460 0.023 0.000 0.975 155 Y HN 0.484 nan 8.280 nan 0.000 0.498 156 N N -0.378 118.417 118.700 0.158 0.000 2.061 156 N HA -0.267 4.472 4.740 -0.000 0.000 0.193 156 N C 1.984 177.491 175.510 -0.004 0.000 1.030 156 N CA 1.266 54.364 53.050 0.081 0.000 0.856 156 N CB -0.406 38.162 38.487 0.134 0.000 1.023 156 N HN 0.476 nan 8.380 nan 0.000 0.424 157 A N 0.807 123.637 122.820 0.016 0.000 1.865 157 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 157 A C 2.327 179.830 177.584 -0.135 0.000 1.191 157 A CA 2.176 54.202 52.037 -0.017 0.000 0.623 157 A CB -1.085 17.935 19.000 0.033 0.000 0.826 157 A HN 0.450 nan 8.150 nan 0.000 0.444 158 S N -0.341 115.220 115.700 -0.231 0.000 2.368 158 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 158 S C 1.823 176.282 174.600 -0.236 0.000 1.030 158 S CA 1.488 59.532 58.200 -0.261 0.000 0.999 158 S CB -0.291 62.727 63.200 -0.303 0.000 0.844 158 S HN 0.448 nan 8.310 nan 0.000 0.459 159 K N 1.398 121.631 120.400 -0.279 0.000 2.155 159 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 159 K C 2.343 178.868 176.600 -0.124 0.000 1.052 159 K CA 1.167 57.316 56.287 -0.230 0.000 0.948 159 K CB -1.247 31.086 32.500 -0.278 0.000 0.728 159 K HN 0.555 nan 8.250 nan 0.000 0.448 160 G N 1.067 109.804 108.800 -0.104 0.000 2.421 160 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 160 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 160 G C 1.691 176.537 174.900 -0.090 0.000 1.143 160 G CA 0.893 45.940 45.100 -0.088 0.000 0.784 160 G HN 0.343 nan 8.290 nan 0.000 0.541 161 A N 0.429 123.191 122.820 -0.097 0.000 1.855 161 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 161 A C 2.575 180.106 177.584 -0.088 0.000 1.191 161 A CA 1.772 53.751 52.037 -0.096 0.000 0.613 161 A CB -0.783 18.146 19.000 -0.118 0.000 0.829 161 A HN 0.229 nan 8.150 nan 0.000 0.442 162 V N 0.389 120.245 119.914 -0.097 0.000 2.392 162 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 162 V C 2.659 178.722 176.094 -0.051 0.000 1.059 162 V CA 2.382 64.637 62.300 -0.075 0.000 1.051 162 V CB -0.908 30.859 31.823 -0.093 0.000 0.658 162 V HN 0.677 nan 8.190 nan 0.000 0.455 163 R N -0.016 120.453 120.500 -0.052 0.000 2.080 163 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 163 R C 2.172 178.448 176.300 -0.040 0.000 1.137 163 R CA 2.035 58.121 56.100 -0.024 0.000 0.943 163 R CB -0.142 30.117 30.300 -0.068 0.000 0.846 163 R HN 0.396 nan 8.270 nan 0.000 0.431 164 I N 0.604 121.137 120.570 -0.062 0.000 2.480 164 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 164 I C 2.498 178.594 176.117 -0.036 0.000 1.124 164 I CA 0.830 62.097 61.300 -0.055 0.000 1.444 164 I CB -1.079 36.882 38.000 -0.064 0.000 1.098 164 I HN 0.378 nan 8.210 nan 0.000 0.428 165 M N 0.751 120.329 119.600 -0.037 0.000 2.149 165 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 165 M C 2.338 178.638 176.300 0.001 0.000 1.064 165 M CA 1.727 57.014 55.300 -0.022 0.000 1.102 165 M CB 0.007 32.592 32.600 -0.026 0.000 1.369 165 M HN 0.119 nan 8.290 nan 0.000 0.408 166 S N 0.716 116.418 115.700 0.002 0.000 2.382 166 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 166 S C 1.661 176.273 174.600 0.020 0.000 1.027 166 S CA 1.379 59.590 58.200 0.019 0.000 0.991 166 S CB -0.212 63.005 63.200 0.028 0.000 0.823 166 S HN 0.521 nan 8.310 nan 0.000 0.469 167 K N 1.008 121.413 120.400 0.008 0.000 2.057 167 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 167 K C 2.525 179.122 176.600 -0.005 0.000 1.049 167 K CA 1.287 57.574 56.287 0.001 0.000 0.931 167 K CB -0.340 32.153 32.500 -0.013 0.000 0.714 167 K HN 0.267 nan 8.250 nan 0.000 0.440 168 S N 0.938 116.635 115.700 -0.006 0.000 2.359 168 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 168 S C 2.138 176.739 174.600 0.002 0.000 1.035 168 S CA 1.364 59.560 58.200 -0.006 0.000 1.018 168 S CB -0.226 62.971 63.200 -0.005 0.000 0.876 168 S HN 0.365 nan 8.310 nan 0.000 0.448 169 A N 1.255 124.085 122.820 0.016 0.000 1.933 169 A HA 0.240 4.560 4.320 -0.000 0.000 0.218 169 A C 2.470 180.065 177.584 0.019 0.000 1.175 169 A CA 1.822 53.876 52.037 0.028 0.000 0.628 169 A CB -1.342 17.681 19.000 0.038 0.000 0.814 169 A HN 0.798 nan 8.150 nan 0.000 0.444 170 A N -0.202 122.627 122.820 0.014 0.000 1.902 170 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 170 A C 2.176 179.750 177.584 -0.016 0.000 1.181 170 A CA 1.475 53.517 52.037 0.008 0.000 0.623 170 A CB -0.567 18.440 19.000 0.013 0.000 0.818 170 A HN 0.469 nan 8.150 nan 0.000 0.443 171 L N -0.791 120.417 121.223 -0.025 0.000 2.005 171 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 171 L C 2.459 179.289 176.870 -0.068 0.000 1.072 171 L CA 1.813 56.628 54.840 -0.042 0.000 0.744 171 L CB -0.629 41.408 42.059 -0.037 0.000 0.895 171 L HN 0.418 nan 8.230 nan 0.000 0.433 172 D N -0.541 119.818 120.400 -0.069 0.000 2.123 172 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 172 D C 2.207 178.367 176.300 -0.233 0.000 0.992 172 D CA 1.404 55.330 54.000 -0.124 0.000 0.833 172 D CB -0.008 40.748 40.800 -0.073 0.000 0.954 172 D HN 0.316 nan 8.370 nan 0.000 0.455 173 C N 0.171 119.391 119.300 -0.133 0.000 2.446 173 C HA 0.087 4.547 4.460 -0.000 0.000 0.277 173 C C 2.890 177.804 174.990 -0.127 0.000 1.275 173 C CA 0.831 59.780 59.018 -0.116 0.000 1.727 173 C CB -1.239 26.549 27.740 0.080 0.000 2.010 173 C HN 0.467 nan 8.230 nan 0.000 0.486 174 A N 0.545 123.319 122.820 -0.077 0.000 1.855 174 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 174 A C 2.095 179.632 177.584 -0.080 0.000 1.191 174 A CA 1.410 53.414 52.037 -0.054 0.000 0.613 174 A CB -0.698 18.277 19.000 -0.042 0.000 0.829 174 A HN 0.595 nan 8.150 nan 0.000 0.442 175 L N -0.979 120.180 121.223 -0.107 0.000 2.191 175 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 175 L C 1.993 178.777 176.870 -0.144 0.000 1.103 175 L CA 1.409 56.187 54.840 -0.104 0.000 0.769 175 L CB -0.297 41.703 42.059 -0.098 0.000 0.908 175 L HN 0.334 nan 8.230 nan 0.000 0.438 176 K N -0.706 119.533 120.400 -0.268 0.000 2.387 176 K HA 0.037 4.357 4.320 -0.000 0.000 0.198 176 K C -0.450 176.032 176.600 -0.197 0.000 1.022 176 K CA -0.098 55.983 56.287 -0.343 0.000 1.128 176 K CB 0.361 32.381 32.500 -0.800 0.000 0.853 176 K HN 0.094 nan 8.250 nan 0.000 0.523 177 D N 0.382 120.723 120.400 -0.098 0.000 2.689 177 D HA -0.235 4.405 4.640 -0.000 0.000 0.237 177 D C -0.082 176.315 176.300 0.161 0.000 1.148 177 D CA 0.942 54.959 54.000 0.028 0.000 0.656 177 D CB -1.533 39.290 40.800 0.038 0.000 1.050 177 D HN 0.499 nan 8.370 nan 0.000 0.426 178 Y N -0.297 120.004 120.300 0.003 0.000 2.583 178 Y HA -0.097 4.454 4.550 0.000 0.000 0.293 178 Y C 1.395 177.296 175.900 0.002 0.000 1.157 178 Y CA 0.162 58.261 58.100 -0.001 0.000 1.315 178 Y CB 0.406 38.862 38.460 -0.007 0.000 1.021 178 Y HN 0.110 nan 8.280 nan 0.000 0.536 179 D N 0.473 120.968 120.400 0.159 0.000 2.746 179 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 179 D C -1.574 174.774 176.300 0.081 0.000 1.129 179 D CA 0.344 54.399 54.000 0.091 0.000 0.691 179 D CB -1.249 39.589 40.800 0.064 0.000 1.077 179 D HN -0.015 nan 8.370 nan 0.000 0.432 180 V N 1.265 121.240 119.914 0.103 0.000 2.623 180 V HA 0.528 4.648 4.120 -0.000 0.000 0.304 180 V C 0.500 176.633 176.094 0.065 0.000 1.054 180 V CA -0.810 61.540 62.300 0.083 0.000 0.882 180 V CB 2.002 33.891 31.823 0.109 0.000 1.002 180 V HN 0.136 nan 8.190 nan 0.000 0.424 181 R N 2.662 123.186 120.500 0.041 0.000 2.604 181 R HA 0.874 5.214 4.340 -0.000 0.000 0.287 181 R C -1.399 174.923 176.300 0.037 0.000 0.970 181 R CA -0.741 55.377 56.100 0.030 0.000 0.946 181 R CB 2.362 32.668 30.300 0.010 0.000 1.127 181 R HN 0.497 nan 8.270 nan 0.000 0.473 182 V N 2.895 122.835 119.914 0.043 0.000 2.525 182 V HA 0.414 4.534 4.120 -0.000 0.000 0.299 182 V C -0.606 175.535 176.094 0.079 0.000 1.034 182 V CA -0.902 61.429 62.300 0.053 0.000 0.863 182 V CB 1.716 33.567 31.823 0.046 0.000 0.999 182 V HN 0.800 nan 8.190 nan 0.000 0.423 183 N N 1.628 120.388 118.700 0.099 0.000 2.525 183 N HA 0.664 5.404 4.740 -0.000 0.000 0.270 183 N C -0.832 174.776 175.510 0.163 0.000 1.321 183 N CA -0.546 52.612 53.050 0.180 0.000 0.797 183 N CB 2.918 41.551 38.487 0.244 0.000 1.529 183 N HN 0.744 nan 8.380 nan 0.000 0.491 184 T N -2.305 112.392 114.554 0.238 0.000 2.885 184 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 184 T C -0.447 174.360 174.700 0.178 0.000 1.019 184 T CA -0.620 61.546 62.100 0.111 0.000 1.010 184 T CB 1.396 70.275 68.868 0.018 0.000 1.022 184 T HN 0.103 nan 8.240 nan 0.000 0.466 185 V N 3.234 123.136 119.914 -0.019 0.000 2.448 185 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 185 V C -0.433 175.583 176.094 -0.130 0.000 1.025 185 V CA -0.830 61.523 62.300 0.088 0.000 0.859 185 V CB 1.307 33.184 31.823 0.089 0.000 0.988 185 V HN 0.950 nan 8.190 nan 0.000 0.431 186 H N 4.567 123.746 119.070 0.181 0.000 2.697 186 H HA 0.331 4.887 4.556 -0.000 0.000 0.270 186 H C -2.667 172.703 175.328 0.070 0.000 1.188 186 H CA -1.859 54.275 56.048 0.143 0.000 1.322 186 H CB 1.610 31.508 29.762 0.227 0.000 1.405 186 H HN 0.414 nan 8.280 nan 0.000 0.502 187 P HA 0.085 nan 4.420 nan 0.000 0.278 187 P C 0.790 178.082 177.300 -0.013 0.000 1.238 187 P CA -0.097 63.039 63.100 0.060 0.000 0.794 187 P CB 1.316 33.051 31.700 0.058 0.000 0.955 188 G N 0.934 109.695 108.800 -0.066 0.000 2.582 188 G HA2 0.229 4.189 3.960 -0.000 0.000 0.232 188 G HA3 0.229 4.189 3.960 -0.000 0.000 0.232 188 G C -0.830 173.975 174.900 -0.160 0.000 1.458 188 G CA -0.600 44.352 45.100 -0.248 0.000 1.062 188 G HN 0.407 nan 8.290 nan 0.000 0.566 189 Y N 0.009 120.276 120.300 -0.056 0.000 2.465 189 Y HA 0.248 4.798 4.550 -0.000 0.000 0.331 189 Y C 0.405 176.312 175.900 0.011 0.000 1.102 189 Y CA -0.464 57.622 58.100 -0.023 0.000 1.358 189 Y CB 0.651 39.110 38.460 -0.001 0.000 1.213 189 Y HN -0.084 nan 8.280 nan 0.000 0.525 190 I N 4.333 125.009 120.570 0.176 0.000 2.406 190 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 190 I C -0.114 176.053 176.117 0.084 0.000 0.999 190 I CA -1.393 59.974 61.300 0.112 0.000 1.124 190 I CB 1.679 39.725 38.000 0.077 0.000 1.289 190 I HN 0.557 nan 8.210 nan 0.000 0.441 191 K N 5.440 125.886 120.400 0.077 0.000 2.383 191 K HA 0.347 4.666 4.320 -0.000 0.000 0.286 191 K C -0.288 176.329 176.600 0.029 0.000 1.051 191 K CA 0.170 56.486 56.287 0.049 0.000 0.974 191 K CB 0.470 33.003 32.500 0.055 0.000 0.968 191 K HN 0.893 nan 8.250 nan 0.000 0.475 192 T N 1.252 115.815 114.554 0.014 0.000 2.843 192 T HA 0.311 4.661 4.350 -0.000 0.000 0.302 192 T C -2.328 172.368 174.700 -0.008 0.000 1.232 192 T CA -1.767 60.335 62.100 0.002 0.000 1.009 192 T CB 1.651 70.520 68.868 0.002 0.000 1.254 192 T HN 0.234 nan 8.240 nan 0.000 0.504 193 P HA -0.068 nan 4.420 nan 0.000 0.217 193 P C 1.508 178.794 177.300 -0.024 0.000 1.148 193 P CA 0.593 63.680 63.100 -0.021 0.000 0.834 193 P CB 0.034 31.718 31.700 -0.028 0.000 0.783 194 L N -1.174 120.035 121.223 -0.024 0.000 2.056 194 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 194 L C 2.281 179.135 176.870 -0.026 0.000 1.078 194 L CA 1.579 56.403 54.840 -0.027 0.000 0.749 194 L CB -1.102 40.943 42.059 -0.024 0.000 0.901 194 L HN -0.179 nan 8.230 nan 0.000 0.433 195 V N -0.461 119.439 119.914 -0.023 0.000 2.594 195 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 195 V C 1.913 177.990 176.094 -0.029 0.000 1.069 195 V CA 1.684 63.966 62.300 -0.029 0.000 1.082 195 V CB -0.734 31.076 31.823 -0.021 0.000 0.680 195 V HN 0.461 nan 8.190 nan 0.000 0.469 196 D N -0.039 120.348 120.400 -0.022 0.000 2.269 196 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 196 D C 1.659 177.945 176.300 -0.022 0.000 0.963 196 D CA 0.936 54.924 54.000 -0.020 0.000 0.864 196 D CB -0.122 40.668 40.800 -0.015 0.000 0.936 196 D HN 0.470 nan 8.370 nan 0.000 0.505 197 D N 0.270 120.655 120.400 -0.025 0.000 2.277 197 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 197 D C 0.469 176.754 176.300 -0.026 0.000 0.962 197 D CA 0.249 54.234 54.000 -0.025 0.000 0.865 197 D CB 0.355 41.139 40.800 -0.026 0.000 0.939 197 D HN 0.150 nan 8.370 nan 0.000 0.510 198 L N 2.253 123.457 121.223 -0.031 0.000 2.283 198 L HA 0.270 4.610 4.340 -0.000 0.000 0.287 198 L C -2.183 174.668 176.870 -0.033 0.000 1.073 198 L CA -1.553 53.267 54.840 -0.034 0.000 0.822 198 L CB 0.674 42.707 42.059 -0.044 0.000 1.186 198 L HN -0.315 nan 8.230 nan 0.000 0.436 199 P HA 0.139 nan 4.420 nan 0.000 0.264 199 P C 0.875 178.158 177.300 -0.028 0.000 1.193 199 P CA 0.450 63.536 63.100 -0.024 0.000 0.763 199 P CB 0.725 32.413 31.700 -0.019 0.000 0.810 200 G N 2.830 111.613 108.800 -0.027 0.000 2.180 200 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 200 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 200 G C 1.121 175.992 174.900 -0.049 0.000 0.989 200 G CA 0.511 45.593 45.100 -0.031 0.000 0.692 200 G HN 0.660 nan 8.290 nan 0.000 0.526 201 A N -0.018 122.767 122.820 -0.059 0.000 1.841 201 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 201 A C 2.031 179.544 177.584 -0.117 0.000 1.195 201 A CA 2.205 54.186 52.037 -0.093 0.000 0.611 201 A CB -0.449 18.500 19.000 -0.085 0.000 0.835 201 A HN 0.731 nan 8.150 nan 0.000 0.443 202 E N -0.565 119.589 120.200 -0.077 0.000 2.110 202 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 202 E C 1.934 178.509 176.600 -0.042 0.000 0.988 202 E CA 1.471 57.837 56.400 -0.057 0.000 0.804 202 E CB -0.090 29.601 29.700 -0.014 0.000 0.745 202 E HN 0.551 nan 8.360 nan 0.000 0.458 203 E N 0.680 120.860 120.200 -0.034 0.000 2.051 203 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 203 E C 1.771 178.356 176.600 -0.026 0.000 0.991 203 E CA 1.755 58.145 56.400 -0.017 0.000 0.799 203 E CB -0.474 29.217 29.700 -0.014 0.000 0.748 203 E HN 0.329 nan 8.360 nan 0.000 0.449 204 A N 0.105 122.893 122.820 -0.054 0.000 1.933 204 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 204 A C 2.304 179.844 177.584 -0.074 0.000 1.175 204 A CA 1.783 53.786 52.037 -0.057 0.000 0.628 204 A CB -0.525 18.431 19.000 -0.074 0.000 0.814 204 A HN 0.373 nan 8.150 nan 0.000 0.444 205 M N -0.459 119.038 119.600 -0.172 0.000 2.394 205 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 205 M C 1.686 178.027 176.300 0.069 0.000 1.073 205 M CA 1.087 56.236 55.300 -0.252 0.000 1.111 205 M CB 0.004 32.258 32.600 -0.577 0.000 1.401 205 M HN 0.307 nan 8.290 nan 0.000 0.448 206 S N -0.242 115.483 115.700 0.042 0.000 2.593 206 S HA 0.066 4.536 4.470 -0.000 0.000 0.217 206 S C 0.542 175.182 174.600 0.066 0.000 0.966 206 S CA 0.082 58.328 58.200 0.078 0.000 0.914 206 S CB -0.066 63.178 63.200 0.072 0.000 0.776 206 S HN 0.365 nan 8.310 nan 0.000 0.523 207 Q N 1.762 121.597 119.800 0.058 0.000 2.330 207 Q HA 0.151 4.491 4.340 -0.000 0.000 0.279 207 Q C 1.058 177.081 176.000 0.038 0.000 1.024 207 Q CA 0.091 55.919 55.803 0.041 0.000 0.900 207 Q CB 0.314 29.073 28.738 0.034 0.000 1.221 207 Q HN 0.176 nan 8.270 nan 0.000 0.396 208 R N 1.308 121.819 120.500 0.018 0.000 2.117 208 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 208 R C 1.876 178.161 176.300 -0.024 0.000 1.143 208 R CA 1.902 58.002 56.100 0.000 0.000 0.968 208 R CB -1.062 29.236 30.300 -0.002 0.000 0.863 208 R HN 0.813 nan 8.270 nan 0.000 0.444 209 T N -1.215 113.325 114.554 -0.023 0.000 3.051 209 T HA 0.008 4.358 4.350 -0.000 0.000 0.269 209 T C 1.571 176.213 174.700 -0.097 0.000 1.127 209 T CA 0.738 62.806 62.100 -0.052 0.000 1.107 209 T CB 0.166 69.016 68.868 -0.030 0.000 0.898 209 T HN -0.005 nan 8.240 nan 0.000 0.517 210 K N 0.987 121.361 120.400 -0.044 0.000 2.267 210 K HA 0.226 4.546 4.320 -0.000 0.000 0.213 210 K C 0.534 177.101 176.600 -0.055 0.000 1.060 210 K CA 0.752 57.013 56.287 -0.044 0.000 0.935 210 K CB -0.060 32.598 32.500 0.263 0.000 1.096 210 K HN 0.237 nan 8.250 nan 0.000 0.468 211 T N 3.566 118.182 114.554 0.103 0.000 2.893 211 T HA 0.253 4.603 4.350 -0.000 0.000 0.324 211 T C -2.265 172.435 174.700 -0.000 0.000 1.082 211 T CA -1.485 60.672 62.100 0.095 0.000 0.983 211 T CB 2.078 71.044 68.868 0.163 0.000 1.005 211 T HN -0.152 nan 8.240 nan 0.000 0.475 212 P HA -0.125 nan 4.420 nan 0.000 0.217 212 P C 1.556 178.833 177.300 -0.037 0.000 1.151 212 P CA 1.328 64.404 63.100 -0.039 0.000 0.849 212 P CB 0.016 31.689 31.700 -0.045 0.000 0.787 213 M N -2.885 116.668 119.600 -0.077 0.000 2.549 213 M HA 0.036 4.515 4.480 -0.000 0.000 0.260 213 M C 1.361 177.621 176.300 -0.067 0.000 1.076 213 M CA 1.433 56.668 55.300 -0.108 0.000 1.090 213 M CB -0.790 31.644 32.600 -0.277 0.000 1.418 213 M HN 0.102 nan 8.290 nan 0.000 0.486 214 G N 1.512 110.282 108.800 -0.050 0.000 2.143 214 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.249 214 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.249 214 G C 0.029 174.992 174.900 0.105 0.000 0.981 214 G CA 0.531 45.655 45.100 0.040 0.000 0.665 214 G HN 0.744 nan 8.290 nan 0.000 0.528 215 H N -1.605 117.508 119.070 0.071 0.000 3.037 215 H HA 0.617 5.173 4.556 -0.000 0.000 0.336 215 H C -0.186 175.203 175.328 0.101 0.000 1.323 215 H CA -0.707 55.383 56.048 0.071 0.000 1.159 215 H CB 0.871 30.664 29.762 0.052 0.000 1.882 215 H HN 0.593 nan 8.280 nan 0.000 0.535 216 I N 0.027 120.718 120.570 0.202 0.000 3.078 216 I HA 0.667 4.836 4.170 -0.000 0.000 0.318 216 I C 0.590 176.861 176.117 0.258 0.000 1.016 216 I CA -0.009 61.400 61.300 0.183 0.000 1.130 216 I CB 0.629 38.745 38.000 0.192 0.000 1.397 216 I HN 0.770 nan 8.210 nan 0.000 0.570 217 G N 2.079 110.987 108.800 0.181 0.000 2.510 217 G HA2 0.525 4.485 3.960 -0.000 0.000 0.280 217 G HA3 0.525 4.485 3.960 -0.000 0.000 0.280 217 G C -0.758 174.220 174.900 0.130 0.000 1.386 217 G CA -0.511 44.694 45.100 0.174 0.000 1.047 217 G HN 0.917 nan 8.290 nan 0.000 0.527 218 E N -1.141 119.120 120.200 0.102 0.000 2.336 218 E HA 0.427 4.776 4.350 -0.000 0.000 0.267 218 E C -2.407 174.217 176.600 0.040 0.000 0.906 218 E CA -1.873 54.565 56.400 0.064 0.000 0.781 218 E CB 2.373 32.107 29.700 0.056 0.000 1.261 218 E HN 0.067 nan 8.360 nan 0.000 0.436 219 P HA -0.218 nan 4.420 nan 0.000 0.216 219 P C 0.642 177.906 177.300 -0.060 0.000 1.154 219 P CA 1.284 64.371 63.100 -0.021 0.000 0.865 219 P CB 0.083 31.762 31.700 -0.035 0.000 0.789 220 N N -0.881 117.772 118.700 -0.079 0.000 2.289 220 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 220 N C 1.233 176.668 175.510 -0.125 0.000 1.016 220 N CA 0.995 53.920 53.050 -0.208 0.000 0.872 220 N CB -0.814 37.558 38.487 -0.192 0.000 0.973 220 N HN 0.205 nan 8.380 nan 0.000 0.433 221 D N 0.523 120.951 120.400 0.047 0.000 2.144 221 D HA -0.095 4.544 4.640 -0.000 0.000 0.199 221 D C 1.738 178.102 176.300 0.108 0.000 0.984 221 D CA 0.666 54.749 54.000 0.138 0.000 0.834 221 D CB 0.127 41.001 40.800 0.123 0.000 0.955 221 D HN 0.232 nan 8.370 nan 0.000 0.465 222 I N 0.775 121.370 120.570 0.042 0.000 2.584 222 I HA -0.022 4.148 4.170 -0.000 0.000 0.255 222 I C 2.469 178.592 176.117 0.009 0.000 1.145 222 I CA 0.253 61.577 61.300 0.040 0.000 1.462 222 I CB -1.300 36.712 38.000 0.020 0.000 1.102 222 I HN -0.164 nan 8.210 nan 0.000 0.433 223 A N 0.472 123.241 122.820 -0.085 0.000 1.902 223 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 223 A C 2.273 179.841 177.584 -0.028 0.000 1.181 223 A CA 1.357 53.310 52.037 -0.140 0.000 0.623 223 A CB -1.030 17.801 19.000 -0.283 0.000 0.818 223 A HN 0.395 nan 8.150 nan 0.000 0.443 224 Y N -1.319 119.035 120.300 0.089 0.000 2.181 224 Y HA -0.185 4.364 4.550 -0.000 0.000 0.288 224 Y C 2.287 178.261 175.900 0.123 0.000 1.146 224 Y CA 1.016 59.178 58.100 0.103 0.000 1.164 224 Y CB -0.186 38.317 38.460 0.071 0.000 0.982 224 Y HN 0.378 nan 8.280 nan 0.000 0.515 225 I N -0.627 120.096 120.570 0.256 0.000 2.394 225 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 225 I C 2.002 178.233 176.117 0.190 0.000 1.136 225 I CA 1.052 62.472 61.300 0.199 0.000 1.425 225 I CB -0.580 37.515 38.000 0.158 0.000 1.079 225 I HN 0.246 nan 8.210 nan 0.000 0.425 226 C N -0.771 118.640 119.300 0.184 0.000 2.435 226 C HA -0.075 4.385 4.460 -0.000 0.000 0.279 226 C C 2.813 178.012 174.990 0.347 0.000 1.321 226 C CA 0.839 59.992 59.018 0.225 0.000 1.752 226 C CB -0.916 26.927 27.740 0.170 0.000 1.959 226 C HN 0.414 nan 8.230 nan 0.000 0.500 227 V N 0.110 120.250 119.914 0.376 0.000 2.295 227 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 227 V C 2.141 178.285 176.094 0.082 0.000 1.049 227 V CA 2.384 64.820 62.300 0.227 0.000 1.024 227 V CB -1.021 30.953 31.823 0.252 0.000 0.648 227 V HN 0.605 nan 8.190 nan 0.000 0.447 228 Y N 0.791 121.111 120.300 0.033 0.000 2.114 228 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 228 Y C 2.161 178.012 175.900 -0.082 0.000 1.165 228 Y CA 1.818 59.902 58.100 -0.027 0.000 1.148 228 Y CB -0.421 38.019 38.460 -0.034 0.000 0.972 228 Y HN 0.164 nan 8.280 nan 0.000 0.504 229 L N -0.292 120.756 121.223 -0.292 0.000 2.201 229 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 229 L C 2.673 179.393 176.870 -0.250 0.000 1.105 229 L CA 0.945 55.549 54.840 -0.393 0.000 0.775 229 L CB -0.785 41.134 42.059 -0.232 0.000 0.913 229 L HN 0.383 nan 8.230 nan 0.000 0.440 230 A N -0.405 122.310 122.820 -0.174 0.000 2.021 230 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 230 A C 1.535 178.973 177.584 -0.242 0.000 1.163 230 A CA 0.726 52.638 52.037 -0.208 0.000 0.676 230 A CB -0.277 18.482 19.000 -0.401 0.000 0.818 230 A HN 0.439 nan 8.150 nan 0.000 0.453 231 S N -0.586 114.967 115.700 -0.246 0.000 2.632 231 S HA 0.167 4.637 4.470 -0.000 0.000 0.267 231 S C 0.367 174.861 174.600 -0.177 0.000 1.276 231 S CA 0.012 58.095 58.200 -0.195 0.000 0.998 231 S CB 0.261 63.376 63.200 -0.141 0.000 0.953 231 S HN 0.446 nan 8.310 nan 0.000 0.547 232 N N 0.433 119.064 118.700 -0.115 0.000 2.609 232 N HA -0.042 4.698 4.740 -0.000 0.000 0.190 232 N C 1.222 176.691 175.510 -0.068 0.000 1.157 232 N CA 0.414 53.416 53.050 -0.080 0.000 0.918 232 N CB -0.093 38.365 38.487 -0.047 0.000 0.978 232 N HN 0.697 nan 8.380 nan 0.000 0.448 233 E N 0.223 120.368 120.200 -0.091 0.000 2.204 233 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 233 E C 0.843 177.402 176.600 -0.069 0.000 0.989 233 E CA 0.878 57.261 56.400 -0.027 0.000 0.824 233 E CB 0.135 29.867 29.700 0.053 0.000 0.756 233 E HN 0.324 nan 8.360 nan 0.000 0.477 234 S N 0.394 115.913 115.700 -0.303 0.000 2.562 234 S HA 0.132 4.602 4.470 -0.000 0.000 0.246 234 S C 1.054 175.600 174.600 -0.089 0.000 1.056 234 S CA -0.627 57.381 58.200 -0.319 0.000 1.042 234 S CB 0.037 62.701 63.200 -0.894 0.000 0.822 234 S HN 0.197 nan 8.310 nan 0.000 0.465 235 K N -0.123 120.275 120.400 -0.002 0.000 2.442 235 K HA -0.032 4.287 4.320 -0.000 0.000 0.198 235 K C 0.915 177.621 176.600 0.176 0.000 1.044 235 K CA 0.920 57.242 56.287 0.058 0.000 0.948 235 K CB -0.367 32.167 32.500 0.057 0.000 0.762 235 K HN 0.450 nan 8.250 nan 0.000 0.472 236 F N 1.438 121.401 119.950 0.021 0.000 2.678 236 F HA 0.409 4.936 4.527 -0.000 0.000 0.305 236 F C -0.001 175.847 175.800 0.080 0.000 1.090 236 F CA -1.333 56.696 58.000 0.048 0.000 1.272 236 F CB 0.635 39.669 39.000 0.057 0.000 1.060 236 F HN 0.001 nan 8.300 nan 0.000 0.576 237 A N 0.806 123.669 122.820 0.073 0.000 2.252 237 A HA 0.620 4.940 4.320 -0.000 0.000 0.309 237 A C -0.201 177.412 177.584 0.048 0.000 1.285 237 A CA -0.046 52.041 52.037 0.084 0.000 0.900 237 A CB 0.310 19.470 19.000 0.266 0.000 1.157 237 A HN 0.190 nan 8.150 nan 0.000 0.536 238 T N 0.904 115.463 114.554 0.009 0.000 2.982 238 T HA 0.531 4.881 4.350 -0.000 0.000 0.321 238 T C 0.654 175.368 174.700 0.024 0.000 1.229 238 T CA 0.819 62.933 62.100 0.023 0.000 1.044 238 T CB 0.881 69.736 68.868 -0.022 0.000 1.184 238 T HN 2.355 nan 8.240 nan 0.000 0.477 239 G N 2.437 111.272 108.800 0.059 0.000 2.148 239 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 239 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 239 G C 0.222 175.158 174.900 0.059 0.000 0.981 239 G CA 0.540 45.666 45.100 0.043 0.000 0.670 239 G HN 0.967 nan 8.290 nan 0.000 0.528 240 S N -0.318 115.457 115.700 0.125 0.000 2.690 240 S HA 0.652 5.122 4.470 -0.000 0.000 0.291 240 S C -0.127 174.557 174.600 0.140 0.000 1.138 240 S CA -0.606 57.629 58.200 0.058 0.000 1.013 240 S CB 1.591 64.765 63.200 -0.042 0.000 1.053 240 S HN 0.425 nan 8.310 nan 0.000 0.539 241 E N 0.615 120.804 120.200 -0.018 0.000 2.165 241 E HA 0.413 4.763 4.350 -0.000 0.000 0.266 241 E C -1.591 174.998 176.600 -0.019 0.000 0.889 241 E CA -0.249 56.298 56.400 0.245 0.000 0.756 241 E CB 1.040 30.918 29.700 0.296 0.000 1.131 241 E HN 0.337 nan 8.360 nan 0.000 0.411 242 F N 2.007 122.166 119.950 0.349 0.000 2.375 242 F HA 0.317 4.844 4.527 -0.000 0.000 0.361 242 F C -0.236 175.701 175.800 0.228 0.000 1.117 242 F CA -1.015 57.120 58.000 0.224 0.000 1.037 242 F CB 1.045 40.164 39.000 0.199 0.000 1.192 242 F HN 0.158 nan 8.300 nan 0.000 0.452 243 V N 4.257 124.278 119.914 0.178 0.000 2.427 243 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 243 V C -0.278 175.860 176.094 0.072 0.000 1.034 243 V CA -0.753 61.593 62.300 0.077 0.000 0.893 243 V CB 1.739 33.450 31.823 -0.185 0.000 0.982 243 V HN 0.465 nan 8.190 nan 0.000 0.452 244 V N 4.428 124.388 119.914 0.078 0.000 2.454 244 V HA 0.351 4.471 4.120 -0.000 0.000 0.267 244 V C -0.310 175.801 176.094 0.029 0.000 0.993 244 V CA -0.401 61.937 62.300 0.064 0.000 0.836 244 V CB 1.097 32.980 31.823 0.100 0.000 1.055 244 V HN 1.076 nan 8.190 nan 0.000 0.452 245 D N 1.600 121.998 120.400 -0.004 0.000 2.582 245 D HA 0.208 4.848 4.640 -0.000 0.000 0.246 245 D C 1.315 177.613 176.300 -0.004 0.000 1.334 245 D CA 0.276 54.258 54.000 -0.031 0.000 0.805 245 D CB 0.664 41.423 40.800 -0.069 0.000 1.087 245 D HN 0.696 nan 8.370 nan 0.000 0.499 246 G N 0.286 109.083 108.800 -0.005 0.000 2.225 246 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.267 246 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.267 246 G C 1.236 176.124 174.900 -0.020 0.000 1.024 246 G CA 0.672 45.753 45.100 -0.030 0.000 0.784 246 G HN 1.463 nan 8.290 nan 0.000 0.507 247 G N -2.006 106.790 108.800 -0.008 0.000 2.175 247 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 247 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 247 G C 0.937 175.834 174.900 -0.006 0.000 0.982 247 G CA 1.278 46.367 45.100 -0.018 0.000 0.641 247 G HN 1.469 nan 8.290 nan 0.000 0.527 248 Y N 2.016 122.251 120.300 -0.108 0.000 2.069 248 Y HA -0.228 4.322 4.550 -0.000 0.000 0.278 248 Y C 3.060 178.895 175.900 -0.108 0.000 1.175 248 Y CA 3.528 61.558 58.100 -0.117 0.000 1.134 248 Y CB -0.091 38.254 38.460 -0.190 0.000 0.965 248 Y HN 0.522 nan 8.280 nan 0.000 0.498 249 T N -2.298 112.336 114.554 0.132 0.000 3.129 249 T HA 0.277 4.627 4.350 -0.000 0.000 0.251 249 T C 1.607 176.267 174.700 -0.066 0.000 1.117 249 T CA 0.343 62.457 62.100 0.022 0.000 1.034 249 T CB -0.173 68.638 68.868 -0.096 0.000 0.968 249 T HN 0.367 nan 8.240 nan 0.000 0.526 250 A N 1.451 124.230 122.820 -0.069 0.000 2.067 250 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 250 A C 1.445 178.989 177.584 -0.066 0.000 1.156 250 A CA 0.277 52.272 52.037 -0.070 0.000 0.683 250 A CB -0.271 18.693 19.000 -0.060 0.000 0.808 250 A HN 0.824 nan 8.150 nan 0.000 0.455 251 Q N 0.000 119.750 119.800 -0.083 0.000 2.315 251 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 251 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 251 Q CB 0.000 28.678 28.738 -0.100 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481