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 2r9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE YERLRLRTDQ QTTGAEYFSF ITVLRDYVSS GSFSNNIPLL RQSTVPVSEG DATA SEQUENCE QRFVLVELTN AGGDTITAAI DVTNLYVVAY EAGNQSYFLS DAPAGAETQD DATA SEQUENCE FSGTTSSSQP FNGSYPDLER YAGHRDQIPL GIDQLIQSVT ALRFPGGQTK DATA SEQUENCE TQARSILILI QMISEAARFN PILWRARQYI NSGASFLPDV YMLELETSWG DATA SEQUENCE QQSTQVQHST DGVFNNPIAL AIAPGVIVTL TNIRDVIASL AIMLFVCG 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.837 175.900 -0.105 0.000 1.272 1 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 2 E N 2.630 122.783 120.200 -0.078 0.000 2.415 2 E HA 0.065 4.415 4.350 0.000 0.000 0.263 2 E C -0.414 176.097 176.600 -0.148 0.000 0.995 2 E CA -0.074 56.163 56.400 -0.272 0.000 0.915 2 E CB 0.783 29.971 29.700 -0.854 0.000 0.951 2 E HN 0.607 nan 8.360 nan 0.000 0.449 3 R N 4.208 124.668 120.500 -0.066 0.000 2.388 3 R HA 0.267 4.607 4.340 0.000 0.000 0.314 3 R C -0.918 175.399 176.300 0.028 0.000 0.959 3 R CA -0.770 55.336 56.100 0.010 0.000 0.851 3 R CB 0.484 30.821 30.300 0.062 0.000 1.168 3 R HN 0.148 nan 8.270 nan 0.000 0.472 4 L N 3.538 124.797 121.223 0.059 0.000 2.375 4 L HA 0.485 4.826 4.340 0.000 0.000 0.271 4 L C 0.485 177.519 176.870 0.273 0.000 1.107 4 L CA -0.230 54.698 54.840 0.147 0.000 0.806 4 L CB 1.009 43.117 42.059 0.082 0.000 1.146 4 L HN 0.681 nan 8.230 nan 0.000 0.447 5 R N 3.026 123.687 120.500 0.269 0.000 2.513 5 R HA 0.617 4.957 4.340 0.000 0.000 0.301 5 R C -1.417 174.934 176.300 0.085 0.000 0.968 5 R CA -0.924 55.268 56.100 0.154 0.000 0.872 5 R CB 2.532 32.886 30.300 0.089 0.000 1.177 5 R HN 0.340 nan 8.270 nan 0.000 0.444 6 L N 3.481 124.612 121.223 -0.153 0.000 2.404 6 L HA 0.424 4.764 4.340 0.000 0.000 0.272 6 L C -0.404 176.356 176.870 -0.184 0.000 0.980 6 L CA -0.572 54.082 54.840 -0.310 0.000 0.836 6 L CB 1.406 42.880 42.059 -0.975 0.000 1.238 6 L HN 0.556 nan 8.230 nan 0.000 0.408 7 R N 2.698 123.145 120.500 -0.088 0.000 2.216 7 R HA 0.543 4.884 4.340 0.000 0.000 0.332 7 R C -1.087 175.184 176.300 -0.048 0.000 1.056 7 R CA -0.017 56.051 56.100 -0.053 0.000 0.901 7 R CB 0.461 30.750 30.300 -0.018 0.000 1.039 7 R HN 0.724 nan 8.270 nan 0.000 0.456 8 T N 1.682 116.204 114.554 -0.053 0.000 2.743 8 T HA 0.444 4.794 4.350 0.000 0.000 0.292 8 T C -0.676 174.012 174.700 -0.020 0.000 0.972 8 T CA -0.690 61.386 62.100 -0.039 0.000 0.967 8 T CB 0.935 69.770 68.868 -0.055 0.000 0.926 8 T HN 0.834 nan 8.240 nan 0.000 0.459 9 D N 1.863 122.258 120.400 -0.009 0.000 2.851 9 D HA 0.194 4.834 4.640 0.000 0.000 0.339 9 D C 0.283 176.584 176.300 0.002 0.000 1.347 9 D CA -0.875 53.123 54.000 -0.004 0.000 0.888 9 D CB 0.360 41.160 40.800 -0.000 0.000 1.431 9 D HN 0.201 nan 8.370 nan 0.000 0.509 10 Q N -1.220 118.582 119.800 0.003 0.000 2.515 10 Q HA 0.114 4.455 4.340 0.000 0.000 0.214 10 Q C 0.450 176.454 176.000 0.006 0.000 0.971 10 Q CA 1.110 56.916 55.803 0.006 0.000 0.952 10 Q CB 0.050 28.791 28.738 0.006 0.000 0.999 10 Q HN 0.321 nan 8.270 nan 0.000 0.524 11 Q N -1.747 118.058 119.800 0.007 0.000 2.189 11 Q HA 0.158 4.498 4.340 0.000 0.000 0.223 11 Q C -0.493 175.515 176.000 0.013 0.000 0.828 11 Q CA 0.067 55.875 55.803 0.008 0.000 0.967 11 Q CB 1.278 30.020 28.738 0.008 0.000 1.139 11 Q HN 0.039 nan 8.270 nan 0.000 0.497 12 T N 1.993 116.556 114.554 0.016 0.000 2.817 12 T HA 0.187 4.538 4.350 0.000 0.000 0.295 12 T C 0.374 175.097 174.700 0.037 0.000 0.958 12 T CA 0.076 62.194 62.100 0.030 0.000 1.157 12 T CB 0.461 69.347 68.868 0.031 0.000 0.898 12 T HN 0.311 nan 8.240 nan 0.000 0.536 13 T N 0.808 115.390 114.554 0.046 0.000 2.899 13 T HA 0.469 4.819 4.350 0.000 0.000 0.284 13 T C 1.811 176.557 174.700 0.077 0.000 1.004 13 T CA -0.487 61.636 62.100 0.039 0.000 1.043 13 T CB 1.369 70.249 68.868 0.020 0.000 1.013 13 T HN 0.484 nan 8.240 nan 0.000 0.518 14 G N 0.561 109.390 108.800 0.048 0.000 2.469 14 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 14 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 14 G C 1.720 176.676 174.900 0.094 0.000 1.150 14 G CA 0.777 45.925 45.100 0.079 0.000 0.763 14 G HN 1.099 nan 8.290 nan 0.000 0.561 15 A N 0.562 123.383 122.820 0.002 0.000 1.933 15 A HA 0.004 4.324 4.320 0.000 0.000 0.218 15 A C 2.159 179.804 177.584 0.101 0.000 1.175 15 A CA 1.956 53.983 52.037 -0.016 0.000 0.628 15 A CB -0.342 18.624 19.000 -0.056 0.000 0.814 15 A HN 0.463 nan 8.150 nan 0.000 0.444 16 E N -1.781 118.490 120.200 0.119 0.000 2.072 16 E HA -0.182 4.168 4.350 0.000 0.000 0.191 16 E C 1.835 178.569 176.600 0.223 0.000 0.985 16 E CA 1.443 57.930 56.400 0.145 0.000 0.801 16 E CB -0.277 29.488 29.700 0.109 0.000 0.750 16 E HN 0.818 nan 8.360 nan 0.000 0.452 17 Y N -0.135 120.258 120.300 0.156 0.000 2.263 17 Y HA -0.183 4.368 4.550 0.000 0.000 0.292 17 Y C 1.848 177.947 175.900 0.331 0.000 1.130 17 Y CA 1.193 59.426 58.100 0.222 0.000 1.179 17 Y CB -0.274 38.287 38.460 0.168 0.000 0.998 17 Y HN 0.027 nan 8.280 nan 0.000 0.532 18 F N -0.090 119.839 119.950 -0.035 0.000 2.171 18 F HA -0.164 4.364 4.527 0.000 0.000 0.300 18 F C 2.795 178.532 175.800 -0.105 0.000 1.090 18 F CA 1.792 59.714 58.000 -0.131 0.000 1.293 18 F CB -0.592 38.376 39.000 -0.055 0.000 1.013 18 F HN 0.148 nan 8.300 nan 0.000 0.486 19 S N -0.406 115.448 115.700 0.257 0.000 2.402 19 S HA -0.241 4.229 4.470 0.000 0.000 0.229 19 S C 2.020 176.662 174.600 0.070 0.000 1.021 19 S CA 1.279 59.573 58.200 0.157 0.000 0.974 19 S CB -0.860 62.431 63.200 0.151 0.000 0.800 19 S HN 0.506 nan 8.310 nan 0.000 0.484 20 F N 1.823 121.742 119.950 -0.052 0.000 2.186 20 F HA 0.084 4.611 4.527 0.000 0.000 0.299 20 F C 1.701 177.417 175.800 -0.139 0.000 1.090 20 F CA 1.114 59.070 58.000 -0.074 0.000 1.307 20 F CB -0.163 38.804 39.000 -0.056 0.000 1.019 20 F HN 0.189 nan 8.300 nan 0.000 0.489 21 I N 0.009 120.329 120.570 -0.417 0.000 2.353 21 I HA -0.178 3.992 4.170 0.000 0.000 0.248 21 I C 2.280 178.157 176.117 -0.401 0.000 1.119 21 I CA 1.228 62.223 61.300 -0.509 0.000 1.417 21 I CB -1.828 35.882 38.000 -0.484 0.000 1.078 21 I HN 0.161 nan 8.210 nan 0.000 0.421 22 T N 1.880 116.229 114.554 -0.341 0.000 2.708 22 T HA -0.109 4.241 4.350 0.000 0.000 0.266 22 T C 2.080 176.682 174.700 -0.163 0.000 1.037 22 T CA 1.919 63.874 62.100 -0.243 0.000 1.146 22 T CB -0.363 68.404 68.868 -0.169 0.000 0.865 22 T HN 0.350 nan 8.240 nan 0.000 0.435 23 V N 0.488 120.311 119.914 -0.151 0.000 2.626 23 V HA -0.014 4.107 4.120 0.000 0.000 0.252 23 V C 2.310 178.338 176.094 -0.111 0.000 1.067 23 V CA 1.160 63.403 62.300 -0.094 0.000 1.081 23 V CB -1.104 30.693 31.823 -0.044 0.000 0.686 23 V HN 0.308 nan 8.190 nan 0.000 0.468 24 L N 0.615 121.681 121.223 -0.261 0.000 2.056 24 L HA 0.009 4.349 4.340 0.000 0.000 0.207 24 L C 2.732 179.534 176.870 -0.113 0.000 1.078 24 L CA 1.792 56.505 54.840 -0.211 0.000 0.749 24 L CB -0.680 41.147 42.059 -0.387 0.000 0.901 24 L HN 0.151 nan 8.230 nan 0.000 0.433 25 R N -0.224 120.182 120.500 -0.156 0.000 2.082 25 R HA -0.179 4.161 4.340 0.000 0.000 0.234 25 R C 1.981 178.213 176.300 -0.114 0.000 1.136 25 R CA 1.803 57.826 56.100 -0.129 0.000 0.935 25 R CB -0.675 29.541 30.300 -0.140 0.000 0.842 25 R HN 0.413 nan 8.270 nan 0.000 0.430 26 D N -0.283 120.061 120.400 -0.093 0.000 2.157 26 D HA -0.242 4.398 4.640 0.000 0.000 0.191 26 D C 1.635 177.854 176.300 -0.135 0.000 1.004 26 D CA 1.440 55.393 54.000 -0.079 0.000 0.854 26 D CB -0.423 40.358 40.800 -0.031 0.000 0.936 26 D HN 0.272 nan 8.370 nan 0.000 0.446 27 Y N 0.707 120.961 120.300 -0.077 0.000 2.293 27 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 27 Y C 2.023 177.886 175.900 -0.060 0.000 1.137 27 Y CA 1.051 59.115 58.100 -0.060 0.000 1.202 27 Y CB 0.219 38.644 38.460 -0.059 0.000 0.990 27 Y HN -0.033 nan 8.280 nan 0.000 0.537 28 V N -2.905 116.847 119.914 -0.269 0.000 3.647 28 V HA 0.232 4.353 4.120 0.000 0.000 0.279 28 V C 0.604 176.577 176.094 -0.201 0.000 1.314 28 V CA 0.088 62.263 62.300 -0.209 0.000 1.125 28 V CB -0.644 31.139 31.823 -0.067 0.000 0.907 28 V HN 0.142 nan 8.190 nan 0.000 0.434 29 S N 2.442 118.008 115.700 -0.224 0.000 2.498 29 S HA 0.178 4.648 4.470 0.000 0.000 0.281 29 S C 1.478 175.945 174.600 -0.222 0.000 1.265 29 S CA 0.583 58.652 58.200 -0.219 0.000 1.071 29 S CB 1.185 64.255 63.200 -0.216 0.000 0.894 29 S HN 0.892 nan 8.310 nan 0.000 0.491 30 S N 3.131 118.716 115.700 -0.192 0.000 2.481 30 S HA 0.115 4.585 4.470 0.000 0.000 0.231 30 S C 1.680 176.201 174.600 -0.132 0.000 0.996 30 S CA 0.660 58.772 58.200 -0.147 0.000 0.942 30 S CB -0.398 62.752 63.200 -0.083 0.000 0.768 30 S HN 1.326 nan 8.310 nan 0.000 0.520 31 G N 0.374 109.065 108.800 -0.182 0.000 2.284 31 G HA2 -0.249 3.711 3.960 0.000 0.000 0.230 31 G HA3 -0.249 3.711 3.960 0.000 0.000 0.230 31 G C 0.305 175.170 174.900 -0.057 0.000 1.021 31 G CA 0.100 45.142 45.100 -0.097 0.000 0.619 31 G HN 0.684 nan 8.290 nan 0.000 0.510 32 S N 0.489 116.142 115.700 -0.079 0.000 2.593 32 S HA 0.738 5.208 4.470 0.000 0.000 0.269 32 S C -0.365 174.111 174.600 -0.207 0.000 1.334 32 S CA 0.184 58.396 58.200 0.019 0.000 1.015 32 S CB 0.708 63.969 63.200 0.101 0.000 0.912 32 S HN 0.365 nan 8.310 nan 0.000 0.541 33 F N -0.384 119.572 119.950 0.010 0.000 2.620 33 F HA 0.507 5.034 4.527 0.000 0.000 0.320 33 F C 1.142 176.919 175.800 -0.039 0.000 1.069 33 F CA -0.743 57.248 58.000 -0.014 0.000 0.953 33 F CB 1.823 40.818 39.000 -0.008 0.000 1.322 33 F HN 0.595 nan 8.300 nan 0.000 0.479 34 S N 0.077 115.857 115.700 0.134 0.000 2.694 34 S HA 0.177 4.647 4.470 0.000 0.000 0.225 34 S C 0.377 175.012 174.600 0.058 0.000 1.012 34 S CA 0.350 58.569 58.200 0.032 0.000 0.896 34 S CB -0.119 63.036 63.200 -0.075 0.000 0.838 34 S HN 0.683 nan 8.310 nan 0.000 0.604 35 N N 1.401 120.144 118.700 0.072 0.000 2.644 35 N HA 0.471 5.211 4.740 0.000 0.000 0.313 35 N C -0.765 174.787 175.510 0.070 0.000 1.863 35 N CA -0.150 52.937 53.050 0.062 0.000 0.918 35 N CB 0.320 38.845 38.487 0.063 0.000 1.320 35 N HN 0.515 nan 8.380 nan 0.000 0.490 36 N N -0.510 118.242 118.700 0.087 0.000 2.925 36 N HA -0.152 4.588 4.740 0.000 0.000 0.244 36 N C -1.092 174.568 175.510 0.251 0.000 1.000 36 N CA 0.501 53.590 53.050 0.064 0.000 0.895 36 N CB -0.731 37.747 38.487 -0.016 0.000 1.119 36 N HN 0.334 nan 8.380 nan 0.000 0.569 37 I N 0.706 121.440 120.570 0.273 0.000 2.362 37 I HA 0.387 4.557 4.170 0.000 0.000 0.289 37 I C -2.255 173.953 176.117 0.151 0.000 0.994 37 I CA -2.004 59.424 61.300 0.214 0.000 1.158 37 I CB 1.500 39.557 38.000 0.095 0.000 1.315 37 I HN -0.276 nan 8.210 nan 0.000 0.451 38 P HA 0.170 nan 4.420 nan 0.000 0.269 38 P C -0.928 176.217 177.300 -0.258 0.000 1.217 38 P CA 0.058 62.886 63.100 -0.453 0.000 0.783 38 P CB 0.587 32.045 31.700 -0.403 0.000 0.898 39 L N 1.613 122.666 121.223 -0.284 0.000 2.362 39 L HA 0.415 4.755 4.340 0.000 0.000 0.271 39 L C 0.188 177.018 176.870 -0.067 0.000 1.002 39 L CA -0.971 53.792 54.840 -0.128 0.000 0.818 39 L CB 1.297 43.316 42.059 -0.067 0.000 1.298 39 L HN 0.195 nan 8.230 nan 0.000 0.420 40 L N 2.161 123.387 121.223 0.005 0.000 2.472 40 L HA 0.325 4.665 4.340 0.000 0.000 0.260 40 L C 0.501 177.403 176.870 0.053 0.000 1.209 40 L CA -0.585 54.265 54.840 0.017 0.000 0.817 40 L CB 0.219 42.313 42.059 0.059 0.000 1.106 40 L HN 0.540 nan 8.230 nan 0.000 0.479 41 R N 1.625 122.101 120.500 -0.039 0.000 2.590 41 R HA 0.090 4.430 4.340 0.000 0.000 0.274 41 R C -0.400 175.802 176.300 -0.164 0.000 1.061 41 R CA -0.457 55.578 56.100 -0.109 0.000 1.081 41 R CB 0.080 30.297 30.300 -0.137 0.000 0.984 41 R HN 0.556 nan 8.270 nan 0.000 0.448 42 Q N 0.885 120.441 119.800 -0.407 0.000 2.326 42 Q HA -0.070 4.270 4.340 0.000 0.000 0.314 42 Q C 0.722 176.568 176.000 -0.255 0.000 1.091 42 Q CA 0.633 56.109 55.803 -0.545 0.000 0.974 42 Q CB 0.372 28.646 28.738 -0.774 0.000 1.220 42 Q HN 0.711 nan 8.270 nan 0.000 0.398 43 S N -0.103 115.498 115.700 -0.165 0.000 2.906 43 S HA -0.025 4.445 4.470 0.000 0.000 0.234 43 S C 1.008 175.542 174.600 -0.111 0.000 0.973 43 S CA 0.365 58.497 58.200 -0.113 0.000 1.036 43 S CB -0.376 62.782 63.200 -0.069 0.000 0.798 43 S HN 0.756 nan 8.310 nan 0.000 0.498 44 T N -2.869 111.601 114.554 -0.139 0.000 2.985 44 T HA 0.253 4.604 4.350 0.000 0.000 0.254 44 T C 0.419 175.055 174.700 -0.106 0.000 1.021 44 T CA -0.210 61.823 62.100 -0.112 0.000 0.957 44 T CB -0.352 68.444 68.868 -0.121 0.000 1.047 44 T HN 0.170 nan 8.240 nan 0.000 0.511 45 V N 5.660 125.499 119.914 -0.126 0.000 2.479 45 V HA 0.127 4.247 4.120 0.000 0.000 0.284 45 V C -1.763 174.274 176.094 -0.095 0.000 0.981 45 V CA -1.269 60.963 62.300 -0.114 0.000 1.139 45 V CB -0.566 31.177 31.823 -0.134 0.000 0.947 45 V HN 0.458 nan 8.190 nan 0.000 0.468 46 P HA -0.024 nan 4.420 nan 0.000 0.265 46 P C 1.031 178.310 177.300 -0.035 0.000 1.187 46 P CA 0.236 63.311 63.100 -0.042 0.000 0.766 46 P CB 1.078 32.763 31.700 -0.026 0.000 0.820 47 V N 2.829 122.737 119.914 -0.010 0.000 2.636 47 V HA -0.250 3.870 4.120 0.000 0.000 0.258 47 V C 1.799 177.952 176.094 0.098 0.000 1.092 47 V CA 2.761 65.082 62.300 0.036 0.000 1.110 47 V CB -0.905 30.968 31.823 0.084 0.000 0.685 47 V HN 0.607 nan 8.190 nan 0.000 0.481 48 S N -1.179 114.560 115.700 0.064 0.000 2.501 48 S HA 0.081 4.551 4.470 0.000 0.000 0.220 48 S C 0.873 175.516 174.600 0.073 0.000 0.997 48 S CA -0.140 58.105 58.200 0.075 0.000 0.919 48 S CB -0.124 63.098 63.200 0.037 0.000 0.778 48 S HN 0.687 nan 8.310 nan 0.000 0.523 49 E N 1.652 121.880 120.200 0.046 0.000 2.465 49 E HA 0.026 4.376 4.350 0.000 0.000 0.260 49 E C 1.199 177.857 176.600 0.096 0.000 0.980 49 E CA 0.042 56.463 56.400 0.036 0.000 0.927 49 E CB 0.871 30.567 29.700 -0.005 0.000 0.934 49 E HN 0.358 nan 8.360 nan 0.000 0.459 50 G N 3.559 112.390 108.800 0.051 0.000 2.535 50 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 50 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 50 G C 0.890 175.874 174.900 0.139 0.000 1.122 50 G CA 0.493 45.599 45.100 0.011 0.000 0.769 50 G HN 0.512 nan 8.290 nan 0.000 0.549 51 Q N -1.149 118.765 119.800 0.191 0.000 2.158 51 Q HA 0.259 4.599 4.340 0.000 0.000 0.306 51 Q C 1.578 177.663 176.000 0.142 0.000 0.878 51 Q CA -0.468 55.489 55.803 0.256 0.000 1.136 51 Q CB 0.896 29.762 28.738 0.213 0.000 1.253 51 Q HN 0.214 nan 8.270 nan 0.000 0.441 52 R N -0.060 120.476 120.500 0.060 0.000 2.240 52 R HA 0.105 4.445 4.340 0.000 0.000 0.203 52 R C -0.594 175.284 176.300 -0.704 0.000 1.011 52 R CA 1.063 56.967 56.100 -0.327 0.000 1.007 52 R CB 0.383 30.426 30.300 -0.428 0.000 0.911 52 R HN -0.015 nan 8.270 nan 0.000 0.468 53 F N -1.712 118.155 119.950 -0.138 0.000 2.588 53 F HA 0.519 5.046 4.527 0.000 0.000 0.314 53 F C -0.755 174.901 175.800 -0.240 0.000 1.069 53 F CA -1.223 56.567 58.000 -0.350 0.000 0.931 53 F CB 2.080 40.578 39.000 -0.838 0.000 1.260 53 F HN -0.357 nan 8.300 nan 0.000 0.465 54 V N 4.014 123.959 119.914 0.050 0.000 2.588 54 V HA 0.615 4.735 4.120 0.000 0.000 0.304 54 V C -1.648 174.454 176.094 0.014 0.000 1.042 54 V CA -0.700 61.604 62.300 0.007 0.000 0.877 54 V CB 1.717 33.589 31.823 0.082 0.000 0.996 54 V HN 0.543 nan 8.190 nan 0.000 0.425 55 L N 7.130 128.355 121.223 0.004 0.000 2.257 55 L HA 0.535 4.875 4.340 0.000 0.000 0.290 55 L C -0.049 176.887 176.870 0.110 0.000 1.044 55 L CA 0.003 54.885 54.840 0.070 0.000 0.810 55 L CB 1.495 43.614 42.059 0.100 0.000 1.193 55 L HN 0.468 nan 8.230 nan 0.000 0.425 56 V N 3.796 123.804 119.914 0.156 0.000 2.350 56 V HA 0.340 4.461 4.120 0.000 0.000 0.276 56 V C 0.224 176.423 176.094 0.174 0.000 1.028 56 V CA -0.722 61.715 62.300 0.228 0.000 0.860 56 V CB 1.442 33.445 31.823 0.299 0.000 0.990 56 V HN 0.734 nan 8.190 nan 0.000 0.453 57 E N 5.318 125.610 120.200 0.154 0.000 2.175 57 E HA 0.633 4.983 4.350 0.000 0.000 0.278 57 E C -1.435 175.165 176.600 0.001 0.000 0.969 57 E CA -0.592 55.853 56.400 0.075 0.000 0.796 57 E CB 1.297 31.040 29.700 0.071 0.000 1.104 57 E HN 0.608 nan 8.360 nan 0.000 0.395 58 L N 3.526 124.730 121.223 -0.031 0.000 2.362 58 L HA 0.511 4.851 4.340 0.000 0.000 0.275 58 L C -0.730 176.107 176.870 -0.055 0.000 0.998 58 L CA -0.729 54.063 54.840 -0.081 0.000 0.820 58 L CB 2.298 44.301 42.059 -0.093 0.000 1.270 58 L HN 0.563 nan 8.230 nan 0.000 0.415 59 T N 1.640 116.161 114.554 -0.055 0.000 2.937 59 T HA 0.292 4.642 4.350 0.000 0.000 0.297 59 T C -0.363 174.321 174.700 -0.027 0.000 0.991 59 T CA -0.838 61.243 62.100 -0.032 0.000 0.990 59 T CB 1.218 70.076 68.868 -0.017 0.000 0.991 59 T HN 0.696 nan 8.240 nan 0.000 0.440 60 N N 1.605 120.297 118.700 -0.015 0.000 2.418 60 N HA 0.474 5.214 4.740 0.000 0.000 0.283 60 N C 1.595 177.109 175.510 0.005 0.000 1.267 60 N CA -0.845 52.202 53.050 -0.006 0.000 0.975 60 N CB 0.912 39.401 38.487 0.002 0.000 1.167 60 N HN 0.457 nan 8.380 nan 0.000 0.581 61 A N -0.369 122.456 122.820 0.008 0.000 2.019 61 A HA -0.037 4.283 4.320 0.000 0.000 0.219 61 A C 2.020 179.615 177.584 0.019 0.000 1.164 61 A CA 1.634 53.677 52.037 0.011 0.000 0.644 61 A CB -1.316 17.690 19.000 0.009 0.000 0.805 61 A HN 0.834 nan 8.150 nan 0.000 0.449 62 G N -2.144 106.673 108.800 0.028 0.000 2.744 62 G HA2 0.333 4.293 3.960 0.000 0.000 0.211 62 G HA3 0.333 4.293 3.960 0.000 0.000 0.211 62 G C 1.210 176.142 174.900 0.052 0.000 1.143 62 G CA 0.615 45.740 45.100 0.042 0.000 0.788 62 G HN 1.634 nan 8.290 nan 0.000 0.534 63 G N 0.051 108.875 108.800 0.040 0.000 2.176 63 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 63 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 63 G C -0.007 174.917 174.900 0.040 0.000 0.979 63 G CA 0.108 45.230 45.100 0.037 0.000 0.641 63 G HN 0.444 nan 8.290 nan 0.000 0.530 64 D N 1.053 121.484 120.400 0.052 0.000 2.455 64 D HA 0.469 5.109 4.640 0.000 0.000 0.241 64 D C 0.273 176.558 176.300 -0.025 0.000 1.138 64 D CA 1.043 55.054 54.000 0.018 0.000 0.877 64 D CB 1.114 41.941 40.800 0.044 0.000 1.187 64 D HN 0.082 nan 8.370 nan 0.000 0.451 65 T N 1.820 116.340 114.554 -0.057 0.000 2.937 65 T HA 0.530 4.880 4.350 0.000 0.000 0.297 65 T C -0.182 174.478 174.700 -0.068 0.000 0.991 65 T CA -0.625 61.446 62.100 -0.047 0.000 0.990 65 T CB 0.589 69.443 68.868 -0.024 0.000 0.991 65 T HN 0.331 nan 8.240 nan 0.000 0.440 66 I N 0.196 120.734 120.570 -0.054 0.000 3.002 66 I HA 0.908 5.078 4.170 0.000 0.000 0.310 66 I C -0.527 175.585 176.117 -0.009 0.000 1.087 66 I CA -0.583 60.694 61.300 -0.039 0.000 1.017 66 I CB 2.496 40.483 38.000 -0.023 0.000 1.226 66 I HN 0.361 nan 8.210 nan 0.000 0.443 67 T N 3.205 117.755 114.554 -0.006 0.000 2.881 67 T HA 0.765 5.115 4.350 0.000 0.000 0.291 67 T C -0.522 174.247 174.700 0.115 0.000 0.990 67 T CA -0.458 61.678 62.100 0.059 0.000 0.976 67 T CB 1.307 70.236 68.868 0.101 0.000 0.970 67 T HN 0.919 nan 8.240 nan 0.000 0.438 68 A N 2.667 125.577 122.820 0.149 0.000 2.290 68 A HA 0.802 5.122 4.320 0.000 0.000 0.310 68 A C 0.360 178.061 177.584 0.195 0.000 1.202 68 A CA -0.751 51.389 52.037 0.172 0.000 0.837 68 A CB 0.373 19.441 19.000 0.113 0.000 1.139 68 A HN 0.992 nan 8.150 nan 0.000 0.509 69 A N 3.252 126.186 122.820 0.190 0.000 2.269 69 A HA 0.618 4.938 4.320 0.000 0.000 0.302 69 A C -0.314 177.329 177.584 0.098 0.000 1.266 69 A CA -0.241 51.824 52.037 0.047 0.000 0.894 69 A CB -0.237 18.630 19.000 -0.222 0.000 1.147 69 A HN 0.735 nan 8.150 nan 0.000 0.537 70 I N 2.538 123.196 120.570 0.147 0.000 2.339 70 I HA 0.146 4.316 4.170 0.000 0.000 0.290 70 I C -0.142 176.125 176.117 0.250 0.000 0.994 70 I CA -0.587 60.825 61.300 0.188 0.000 1.191 70 I CB 1.547 39.623 38.000 0.128 0.000 1.343 70 I HN 0.591 nan 8.210 nan 0.000 0.458 71 D N 5.947 126.511 120.400 0.274 0.000 2.363 71 D HA -0.011 4.629 4.640 0.000 0.000 0.263 71 D C 1.042 177.330 176.300 -0.019 0.000 1.258 71 D CA 0.339 54.393 54.000 0.090 0.000 0.907 71 D CB 1.527 42.401 40.800 0.123 0.000 1.107 71 D HN 0.273 nan 8.370 nan 0.000 0.495 72 V N 3.837 123.688 119.914 -0.106 0.000 2.688 72 V HA -0.238 3.882 4.120 0.000 0.000 0.256 72 V C 2.426 178.478 176.094 -0.069 0.000 1.084 72 V CA 2.396 64.661 62.300 -0.058 0.000 1.103 72 V CB -0.458 31.333 31.823 -0.053 0.000 0.688 72 V HN 0.786 nan 8.190 nan 0.000 0.480 73 T N -2.153 112.337 114.554 -0.108 0.000 3.088 73 T HA -0.036 4.314 4.350 0.000 0.000 0.259 73 T C 1.013 175.685 174.700 -0.046 0.000 1.122 73 T CA 1.131 63.177 62.100 -0.090 0.000 1.095 73 T CB -0.366 68.425 68.868 -0.128 0.000 0.930 73 T HN 0.818 nan 8.240 nan 0.000 0.508 74 N N -0.227 118.442 118.700 -0.051 0.000 1.986 74 N HA 0.205 4.945 4.740 0.000 0.000 0.227 74 N C 0.488 176.048 175.510 0.084 0.000 1.387 74 N CA -0.219 52.820 53.050 -0.019 0.000 0.810 74 N CB 0.151 38.340 38.487 -0.497 0.000 1.140 74 N HN 0.178 nan 8.380 nan 0.000 0.504 75 L N 0.555 121.819 121.223 0.068 0.000 4.555 75 L HA -0.276 4.064 4.340 0.000 0.000 0.431 75 L C -0.663 176.333 176.870 0.210 0.000 1.136 75 L CA 0.724 55.606 54.840 0.071 0.000 0.972 75 L CB -1.821 40.195 42.059 -0.072 0.000 1.999 75 L HN 0.388 nan 8.230 nan 0.000 0.900 76 Y N -0.304 120.022 120.300 0.044 0.000 2.511 76 Y HA 0.188 4.738 4.550 0.000 0.000 0.332 76 Y C 1.016 176.967 175.900 0.084 0.000 1.177 76 Y CA -0.952 57.188 58.100 0.067 0.000 1.422 76 Y CB 0.674 39.200 38.460 0.110 0.000 1.271 76 Y HN -0.240 nan 8.280 nan 0.000 0.550 77 V N 5.680 125.710 119.914 0.193 0.000 2.470 77 V HA -0.057 4.063 4.120 0.000 0.000 0.276 77 V C 0.769 176.958 176.094 0.158 0.000 1.040 77 V CA 0.064 62.452 62.300 0.146 0.000 1.008 77 V CB 0.766 32.642 31.823 0.088 0.000 0.990 77 V HN 0.825 nan 8.190 nan 0.000 0.477 78 V N 2.120 122.121 119.914 0.145 0.000 3.379 78 V HA 0.765 4.885 4.120 0.000 0.000 0.249 78 V C 0.617 176.709 176.094 -0.004 0.000 1.184 78 V CA 0.719 63.093 62.300 0.124 0.000 1.106 78 V CB 0.105 32.031 31.823 0.171 0.000 0.826 78 V HN 0.927 nan 8.190 nan 0.000 0.465 79 A N 0.124 122.907 122.820 -0.062 0.000 2.608 79 A HA 0.804 5.124 4.320 0.000 0.000 0.292 79 A C -1.396 176.227 177.584 0.066 0.000 1.066 79 A CA -0.378 51.527 52.037 -0.220 0.000 0.676 79 A CB 1.252 19.729 19.000 -0.872 0.000 1.277 79 A HN 1.108 nan 8.150 nan 0.000 0.413 80 Y N -0.266 119.922 120.300 -0.187 0.000 2.605 80 Y HA 0.879 5.429 4.550 0.000 0.000 0.343 80 Y C -0.587 175.000 175.900 -0.520 0.000 1.036 80 Y CA -1.040 56.923 58.100 -0.228 0.000 1.065 80 Y CB 1.650 40.033 38.460 -0.129 0.000 1.288 80 Y HN 0.688 nan 8.280 nan 0.000 0.481 81 E N 2.190 122.002 120.200 -0.647 0.000 2.246 81 E HA 0.665 5.015 4.350 0.000 0.000 0.266 81 E C -1.988 174.425 176.600 -0.311 0.000 0.880 81 E CA -0.880 55.024 56.400 -0.827 0.000 0.762 81 E CB 1.779 30.557 29.700 -1.536 0.000 1.180 81 E HN 1.065 nan 8.360 nan 0.000 0.416 82 A N 3.495 126.198 122.820 -0.194 0.000 2.340 82 A HA 0.698 5.018 4.320 0.000 0.000 0.297 82 A C 0.664 178.185 177.584 -0.105 0.000 1.195 82 A CA 0.196 52.179 52.037 -0.090 0.000 0.769 82 A CB 0.811 19.820 19.000 0.015 0.000 1.163 82 A HN 0.993 nan 8.150 nan 0.000 0.472 83 G N 3.042 111.776 108.800 -0.110 0.000 2.629 83 G HA2 -0.375 3.585 3.960 0.000 0.000 0.313 83 G HA3 -0.375 3.585 3.960 0.000 0.000 0.313 83 G C 0.692 175.549 174.900 -0.071 0.000 1.217 83 G CA 0.869 45.924 45.100 -0.074 0.000 0.994 83 G HN 1.833 nan 8.290 nan 0.000 0.549 84 N N 1.393 120.059 118.700 -0.056 0.000 2.276 84 N HA 0.165 4.905 4.740 0.000 0.000 0.212 84 N C 0.218 175.664 175.510 -0.107 0.000 1.127 84 N CA 0.578 53.591 53.050 -0.061 0.000 0.834 84 N CB 0.429 38.896 38.487 -0.033 0.000 1.014 84 N HN 0.623 nan 8.380 nan 0.000 0.491 85 Q N 0.471 120.179 119.800 -0.153 0.000 2.342 85 Q HA 0.429 4.769 4.340 0.000 0.000 0.267 85 Q C -0.696 175.025 176.000 -0.465 0.000 1.038 85 Q CA -0.476 55.149 55.803 -0.297 0.000 0.832 85 Q CB 2.200 30.816 28.738 -0.203 0.000 1.323 85 Q HN 0.373 nan 8.270 nan 0.000 0.448 86 S N 1.196 116.509 115.700 -0.645 0.000 2.536 86 S HA 0.776 5.247 4.470 0.000 0.000 0.287 86 S C -1.357 172.791 174.600 -0.753 0.000 1.101 86 S CA -0.596 57.223 58.200 -0.634 0.000 0.950 86 S CB 0.888 63.964 63.200 -0.207 0.000 1.056 86 S HN 0.414 nan 8.310 nan 0.000 0.481 87 Y N 1.202 121.141 120.300 -0.602 0.000 2.425 87 Y HA 0.702 5.252 4.550 0.000 0.000 0.344 87 Y C -0.887 174.734 175.900 -0.466 0.000 0.969 87 Y CA -1.200 56.650 58.100 -0.416 0.000 1.052 87 Y CB 1.374 39.483 38.460 -0.584 0.000 1.215 87 Y HN 0.678 nan 8.280 nan 0.000 0.451 88 F N 2.866 122.810 119.950 -0.009 0.000 2.495 88 F HA 0.473 5.000 4.527 0.000 0.000 0.327 88 F C -0.200 175.573 175.800 -0.044 0.000 1.103 88 F CA -1.024 56.976 58.000 0.000 0.000 0.949 88 F CB 1.156 40.139 39.000 -0.029 0.000 1.142 88 F HN 0.205 nan 8.300 nan 0.000 0.457 89 L N 1.464 122.727 121.223 0.066 0.000 2.472 89 L HA 0.082 4.422 4.340 0.000 0.000 0.260 89 L C 1.577 178.454 176.870 0.011 0.000 1.209 89 L CA 0.274 55.105 54.840 -0.016 0.000 0.817 89 L CB 0.959 43.061 42.059 0.071 0.000 1.106 89 L HN 0.772 nan 8.230 nan 0.000 0.479 90 S N 0.237 115.904 115.700 -0.056 0.000 2.402 90 S HA -0.110 4.360 4.470 0.000 0.000 0.229 90 S C 0.921 175.548 174.600 0.044 0.000 1.021 90 S CA 1.195 59.380 58.200 -0.026 0.000 0.974 90 S CB -0.119 63.049 63.200 -0.053 0.000 0.800 90 S HN 0.801 nan 8.310 nan 0.000 0.484 91 D N 0.756 121.205 120.400 0.083 0.000 2.643 91 D HA 0.344 4.984 4.640 0.000 0.000 0.244 91 D C 0.106 176.500 176.300 0.157 0.000 1.257 91 D CA -0.229 53.840 54.000 0.115 0.000 0.831 91 D CB -0.204 40.675 40.800 0.131 0.000 1.043 91 D HN 0.288 nan 8.370 nan 0.000 0.488 92 A N 2.108 125.025 122.820 0.161 0.000 2.511 92 A HA 0.366 4.686 4.320 0.000 0.000 0.242 92 A C -1.783 175.912 177.584 0.184 0.000 1.069 92 A CA -0.853 51.308 52.037 0.208 0.000 0.763 92 A CB -0.268 18.890 19.000 0.263 0.000 1.001 92 A HN 0.219 nan 8.150 nan 0.000 0.498 93 P HA 0.157 nan 4.420 nan 0.000 0.262 93 P C 0.045 177.427 177.300 0.138 0.000 1.182 93 P CA 0.427 63.627 63.100 0.168 0.000 0.761 93 P CB 0.297 32.114 31.700 0.196 0.000 0.795 94 A N 3.230 126.102 122.820 0.087 0.000 2.563 94 A HA 0.350 4.671 4.320 0.000 0.000 0.256 94 A C 1.529 179.147 177.584 0.056 0.000 1.056 94 A CA 0.774 52.844 52.037 0.054 0.000 0.775 94 A CB -1.472 17.550 19.000 0.036 0.000 0.973 94 A HN 0.989 nan 8.150 nan 0.000 0.516 95 G N 0.821 109.639 108.800 0.030 0.000 2.141 95 G HA2 0.066 4.026 3.960 0.000 0.000 0.231 95 G HA3 0.066 4.026 3.960 0.000 0.000 0.231 95 G C 0.971 175.901 174.900 0.050 0.000 0.984 95 G CA 0.835 45.949 45.100 0.024 0.000 0.660 95 G HN 1.939 nan 8.290 nan 0.000 0.525 96 A N 0.031 122.890 122.820 0.065 0.000 1.968 96 A HA 0.235 4.555 4.320 0.000 0.000 0.217 96 A C 1.865 179.417 177.584 -0.053 0.000 1.169 96 A CA 2.066 54.158 52.037 0.093 0.000 0.638 96 A CB -0.237 18.875 19.000 0.187 0.000 0.812 96 A HN 0.557 nan 8.150 nan 0.000 0.446 97 E N -0.623 119.398 120.200 -0.298 0.000 2.274 97 E HA -0.105 4.245 4.350 0.000 0.000 0.194 97 E C 1.871 178.309 176.600 -0.270 0.000 0.996 97 E CA 1.319 57.350 56.400 -0.616 0.000 0.840 97 E CB -0.076 29.162 29.700 -0.770 0.000 0.772 97 E HN 0.813 nan 8.360 nan 0.000 0.491 98 T N -2.051 112.422 114.554 -0.134 0.000 3.100 98 T HA 0.037 4.387 4.350 0.000 0.000 0.253 98 T C 1.445 176.136 174.700 -0.014 0.000 1.118 98 T CA 0.135 62.195 62.100 -0.067 0.000 1.058 98 T CB 0.294 69.135 68.868 -0.045 0.000 0.953 98 T HN -0.037 nan 8.240 nan 0.000 0.515 99 Q N 1.285 121.095 119.800 0.017 0.000 2.511 99 Q HA 0.197 4.537 4.340 0.000 0.000 0.236 99 Q C -0.269 175.785 176.000 0.089 0.000 0.893 99 Q CA 0.515 56.371 55.803 0.089 0.000 0.947 99 Q CB 0.226 29.100 28.738 0.226 0.000 1.110 99 Q HN 0.765 nan 8.270 nan 0.000 0.591 100 D N -1.343 119.044 120.400 -0.022 0.000 2.362 100 D HA 0.430 5.070 4.640 0.000 0.000 0.247 100 D C 0.039 176.167 176.300 -0.286 0.000 1.050 100 D CA -0.906 52.944 54.000 -0.249 0.000 0.839 100 D CB 1.328 41.695 40.800 -0.722 0.000 1.283 100 D HN -0.082 nan 8.370 nan 0.000 0.477 101 F N 0.877 120.896 119.950 0.114 0.000 2.503 101 F HA -0.358 4.169 4.527 0.000 0.000 0.721 101 F C 2.109 177.934 175.800 0.042 0.000 0.487 101 F CA 1.138 59.177 58.000 0.065 0.000 0.886 101 F CB -2.031 37.001 39.000 0.053 0.000 1.714 101 F HN 0.594 nan 8.300 nan 0.000 0.272 102 S N -1.119 114.689 115.700 0.180 0.000 3.467 102 S HA -0.254 4.217 4.470 0.000 0.000 0.248 102 S C 1.099 175.730 174.600 0.052 0.000 1.578 102 S CA 2.156 60.401 58.200 0.075 0.000 3.513 102 S CB -1.736 61.492 63.200 0.048 0.000 0.732 102 S HN 1.712 nan 8.310 nan 0.000 0.470 103 G N 2.669 111.504 108.800 0.058 0.000 3.530 103 G HA2 0.458 4.418 3.960 0.000 0.000 0.269 103 G HA3 0.458 4.418 3.960 0.000 0.000 0.269 103 G C 0.079 174.991 174.900 0.021 0.000 1.314 103 G CA 1.049 46.167 45.100 0.030 0.000 1.441 103 G HN 1.225 nan 8.290 nan 0.000 0.595 104 T N -3.818 110.748 114.554 0.020 0.000 2.883 104 T HA 0.536 4.886 4.350 0.000 0.000 0.301 104 T C -0.250 174.423 174.700 -0.046 0.000 1.158 104 T CA -0.599 61.490 62.100 -0.017 0.000 1.007 104 T CB 1.859 70.712 68.868 -0.025 0.000 1.186 104 T HN -0.106 nan 8.240 nan 0.000 0.499 105 T N 2.629 117.127 114.554 -0.094 0.000 2.870 105 T HA 0.414 4.764 4.350 0.000 0.000 0.300 105 T C 0.105 174.702 174.700 -0.171 0.000 0.989 105 T CA -0.355 61.672 62.100 -0.120 0.000 1.139 105 T CB 0.498 69.291 68.868 -0.125 0.000 0.920 105 T HN 0.642 nan 8.240 nan 0.000 0.537 106 S N 3.035 118.654 115.700 -0.135 0.000 2.516 106 S HA 0.408 4.878 4.470 0.000 0.000 0.268 106 S C 0.281 174.809 174.600 -0.119 0.000 1.251 106 S CA -0.941 57.194 58.200 -0.108 0.000 1.153 106 S CB 0.344 63.448 63.200 -0.159 0.000 1.009 106 S HN 0.815 nan 8.310 nan 0.000 0.479 107 S N 1.930 117.539 115.700 -0.153 0.000 2.608 107 S HA 0.772 5.242 4.470 0.000 0.000 0.291 107 S C 0.177 174.798 174.600 0.036 0.000 1.146 107 S CA -0.794 57.362 58.200 -0.075 0.000 1.043 107 S CB 1.299 64.454 63.200 -0.074 0.000 1.037 107 S HN 0.532 nan 8.310 nan 0.000 0.520 108 S N 1.553 117.269 115.700 0.027 0.000 2.722 108 S HA 0.616 5.086 4.470 0.000 0.000 0.292 108 S C -0.652 173.915 174.600 -0.056 0.000 1.135 108 S CA -0.946 57.274 58.200 0.034 0.000 1.003 108 S CB 0.628 63.832 63.200 0.006 0.000 1.067 108 S HN 0.824 nan 8.310 nan 0.000 0.546 109 Q N 0.107 119.792 119.800 -0.192 0.000 2.297 109 Q HA 0.435 4.775 4.340 0.000 0.000 0.268 109 Q C -2.086 173.616 176.000 -0.496 0.000 1.045 109 Q CA -2.267 53.258 55.803 -0.463 0.000 0.861 109 Q CB 1.411 29.578 28.738 -0.952 0.000 1.344 109 Q HN 0.423 nan 8.270 nan 0.000 0.452 110 P HA 0.001 nan 4.420 nan 0.000 0.245 110 P C -0.933 176.146 177.300 -0.369 0.000 1.212 110 P CA 0.618 63.522 63.100 -0.328 0.000 0.774 110 P CB 0.076 31.651 31.700 -0.208 0.000 0.999 111 F N -0.689 119.020 119.950 -0.401 0.000 2.532 111 F HA 0.496 5.023 4.527 0.000 0.000 0.321 111 F C 0.127 175.857 175.800 -0.117 0.000 1.089 111 F CA -1.747 56.061 58.000 -0.320 0.000 0.926 111 F CB 0.864 39.558 39.000 -0.510 0.000 1.168 111 F HN -0.243 nan 8.300 nan 0.000 0.459 112 N N 0.594 119.383 118.700 0.147 0.000 2.405 112 N HA 0.351 5.091 4.740 0.000 0.000 0.269 112 N C 0.640 176.266 175.510 0.193 0.000 1.249 112 N CA -0.435 52.695 53.050 0.135 0.000 0.974 112 N CB 1.346 39.892 38.487 0.100 0.000 1.204 112 N HN 0.965 nan 8.380 nan 0.000 0.565 113 G N -0.688 108.169 108.800 0.095 0.000 2.985 113 G HA2 -0.048 3.912 3.960 0.000 0.000 0.209 113 G HA3 -0.048 3.912 3.960 0.000 0.000 0.209 113 G C 0.659 175.509 174.900 -0.083 0.000 1.165 113 G CA -0.123 44.982 45.100 0.008 0.000 0.776 113 G HN 0.729 nan 8.290 nan 0.000 0.541 114 S N -0.766 114.911 115.700 -0.038 0.000 2.596 114 S HA 0.132 4.602 4.470 0.000 0.000 0.260 114 S C 1.204 175.817 174.600 0.021 0.000 1.336 114 S CA -0.377 57.813 58.200 -0.018 0.000 0.993 114 S CB 0.770 63.996 63.200 0.043 0.000 0.923 114 S HN 0.323 nan 8.310 nan 0.000 0.567 115 Y N 3.168 123.458 120.300 -0.016 0.000 2.073 115 Y HA 0.041 4.591 4.550 0.000 0.000 0.257 115 Y C -1.128 174.767 175.900 -0.007 0.000 1.093 115 Y CA 1.837 59.930 58.100 -0.011 0.000 1.076 115 Y CB -1.932 36.535 38.460 0.011 0.000 0.984 115 Y HN 0.521 nan 8.280 nan 0.000 0.478 116 P HA -0.135 nan 4.420 nan 0.000 0.218 116 P C 1.020 178.114 177.300 -0.344 0.000 1.148 116 P CA 2.316 64.938 63.100 -0.795 0.000 0.822 116 P CB -0.144 31.252 31.700 -0.506 0.000 0.784 117 D N -0.869 119.434 120.400 -0.161 0.000 2.097 117 D HA -0.148 4.492 4.640 0.000 0.000 0.197 117 D C 1.831 178.168 176.300 0.062 0.000 0.984 117 D CA 0.660 54.661 54.000 0.002 0.000 0.826 117 D CB -0.759 40.090 40.800 0.081 0.000 0.973 117 D HN -0.120 nan 8.370 nan 0.000 0.460 118 L N 0.748 121.964 121.223 -0.012 0.000 2.079 118 L HA -0.118 4.222 4.340 0.000 0.000 0.210 118 L C 1.759 178.548 176.870 -0.135 0.000 1.081 118 L CA 1.801 56.587 54.840 -0.090 0.000 0.752 118 L CB -0.591 41.403 42.059 -0.108 0.000 0.896 118 L HN -0.030 nan 8.230 nan 0.000 0.433 119 E N -0.782 119.325 120.200 -0.155 0.000 2.208 119 E HA -0.182 4.168 4.350 0.000 0.000 0.193 119 E C 2.242 178.696 176.600 -0.243 0.000 0.988 119 E CA 0.807 57.080 56.400 -0.212 0.000 0.828 119 E CB -0.257 29.287 29.700 -0.259 0.000 0.763 119 E HN 0.379 nan 8.360 nan 0.000 0.478 120 R N -0.635 119.743 120.500 -0.204 0.000 2.159 120 R HA -0.164 4.177 4.340 0.000 0.000 0.237 120 R C 1.074 177.112 176.300 -0.437 0.000 1.131 120 R CA 1.429 57.356 56.100 -0.288 0.000 0.982 120 R CB -0.148 30.007 30.300 -0.241 0.000 0.868 120 R HN 0.261 nan 8.270 nan 0.000 0.453 121 Y N -2.012 118.183 120.300 -0.176 0.000 2.522 121 Y HA 0.391 4.941 4.550 0.000 0.000 0.277 121 Y C 2.040 177.810 175.900 -0.218 0.000 1.104 121 Y CA 0.416 58.412 58.100 -0.173 0.000 1.260 121 Y CB 0.095 38.433 38.460 -0.202 0.000 1.151 121 Y HN 0.157 nan 8.280 nan 0.000 0.539 122 A N 0.031 122.771 122.820 -0.133 0.000 2.095 122 A HA 0.507 4.827 4.320 0.000 0.000 0.212 122 A C 1.476 178.976 177.584 -0.140 0.000 1.162 122 A CA 0.940 52.880 52.037 -0.163 0.000 0.753 122 A CB -0.798 18.077 19.000 -0.208 0.000 0.840 122 A HN 0.479 nan 8.150 nan 0.000 0.468 123 G N -1.165 107.530 108.800 -0.176 0.000 2.728 123 G HA2 -0.115 3.846 3.960 0.000 0.000 0.294 123 G HA3 -0.115 3.846 3.960 0.000 0.000 0.294 123 G C -0.601 174.175 174.900 -0.206 0.000 1.342 123 G CA -0.306 44.683 45.100 -0.184 0.000 0.866 123 G HN 0.578 nan 8.290 nan 0.000 0.534 124 H N 1.349 120.393 119.070 -0.043 0.000 2.646 124 H HA 0.233 4.790 4.556 0.000 0.000 0.325 124 H C 1.853 177.164 175.328 -0.028 0.000 1.075 124 H CA 0.428 56.465 56.048 -0.018 0.000 1.421 124 H CB 1.040 30.796 29.762 -0.009 0.000 1.461 124 H HN 0.679 nan 8.280 nan 0.000 0.525 125 R N 1.801 122.361 120.500 0.100 0.000 2.280 125 R HA -0.089 4.251 4.340 0.000 0.000 0.207 125 R C 0.232 176.533 176.300 0.002 0.000 1.043 125 R CA 1.170 57.283 56.100 0.021 0.000 1.006 125 R CB -0.097 30.211 30.300 0.013 0.000 0.885 125 R HN 0.476 nan 8.270 nan 0.000 0.467 126 D N 0.669 121.093 120.400 0.040 0.000 2.363 126 D HA -0.112 4.528 4.640 0.000 0.000 0.226 126 D C 0.943 177.234 176.300 -0.016 0.000 1.020 126 D CA 0.496 54.496 54.000 0.000 0.000 0.892 126 D CB 0.120 40.918 40.800 -0.002 0.000 0.900 126 D HN 0.413 nan 8.370 nan 0.000 0.531 127 Q N -0.437 119.364 119.800 0.001 0.000 2.149 127 Q HA 0.349 4.689 4.340 0.000 0.000 0.221 127 Q C -0.164 175.811 176.000 -0.042 0.000 0.807 127 Q CA -0.157 55.638 55.803 -0.014 0.000 1.000 127 Q CB 1.445 30.194 28.738 0.018 0.000 1.157 127 Q HN 0.283 nan 8.270 nan 0.000 0.487 128 I N 2.436 122.965 120.570 -0.068 0.000 2.354 128 I HA 0.305 4.475 4.170 0.000 0.000 0.286 128 I C -2.393 173.619 176.117 -0.175 0.000 1.007 128 I CA -2.321 58.916 61.300 -0.106 0.000 1.167 128 I CB 1.445 39.384 38.000 -0.101 0.000 1.320 128 I HN -0.210 nan 8.210 nan 0.000 0.458 129 P HA 0.234 nan 4.420 nan 0.000 0.268 129 P C -0.749 176.343 177.300 -0.347 0.000 1.205 129 P CA 0.065 63.009 63.100 -0.261 0.000 0.771 129 P CB 0.622 32.220 31.700 -0.169 0.000 0.858 130 L N 1.543 122.396 121.223 -0.617 0.000 2.298 130 L HA 0.926 5.266 4.340 0.000 0.000 0.268 130 L C 0.930 177.540 176.870 -0.433 0.000 1.010 130 L CA -0.593 53.876 54.840 -0.618 0.000 0.812 130 L CB 1.525 43.044 42.059 -0.899 0.000 1.331 130 L HN 0.627 nan 8.230 nan 0.000 0.450 131 G N -0.394 108.309 108.800 -0.162 0.000 2.346 131 G HA2 -0.004 3.956 3.960 0.000 0.000 0.294 131 G HA3 -0.004 3.956 3.960 0.000 0.000 0.294 131 G C -0.342 174.553 174.900 -0.008 0.000 1.294 131 G CA -0.217 44.913 45.100 0.051 0.000 0.962 131 G HN 0.453 nan 8.290 nan 0.000 0.508 132 I N 0.416 120.994 120.570 0.014 0.000 2.353 132 I HA 0.092 4.262 4.170 0.000 0.000 0.248 132 I C 2.130 178.235 176.117 -0.019 0.000 1.119 132 I CA 2.190 63.482 61.300 -0.014 0.000 1.417 132 I CB -0.290 37.709 38.000 -0.002 0.000 1.078 132 I HN 0.478 nan 8.210 nan 0.000 0.421 133 D N -0.013 120.380 120.400 -0.012 0.000 2.144 133 D HA -0.204 4.436 4.640 0.000 0.000 0.199 133 D C 2.124 178.401 176.300 -0.038 0.000 0.984 133 D CA 1.162 55.150 54.000 -0.019 0.000 0.834 133 D CB -0.181 40.610 40.800 -0.014 0.000 0.955 133 D HN 0.397 nan 8.370 nan 0.000 0.465 134 Q N -0.473 119.293 119.800 -0.056 0.000 2.331 134 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 134 Q C 1.778 177.732 176.000 -0.076 0.000 0.944 134 Q CA 0.162 55.918 55.803 -0.079 0.000 0.892 134 Q CB 0.023 28.691 28.738 -0.117 0.000 0.983 134 Q HN 0.149 nan 8.270 nan 0.000 0.482 135 L N -0.298 120.886 121.223 -0.065 0.000 2.131 135 L HA 0.033 4.373 4.340 0.000 0.000 0.206 135 L C 1.652 178.489 176.870 -0.055 0.000 1.087 135 L CA 1.372 56.176 54.840 -0.060 0.000 0.767 135 L CB -0.253 41.776 42.059 -0.051 0.000 0.917 135 L HN 0.214 nan 8.230 nan 0.000 0.441 136 I N -1.216 119.328 120.570 -0.043 0.000 2.202 136 I HA -0.318 3.853 4.170 0.000 0.000 0.242 136 I C 2.421 178.520 176.117 -0.030 0.000 1.091 136 I CA 1.038 62.319 61.300 -0.031 0.000 1.368 136 I CB -0.263 37.726 38.000 -0.018 0.000 1.058 136 I HN 0.289 nan 8.210 nan 0.000 0.410 137 Q N 0.268 120.048 119.800 -0.034 0.000 2.135 137 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 137 Q C 2.391 178.361 176.000 -0.050 0.000 0.981 137 Q CA 2.042 57.825 55.803 -0.033 0.000 0.856 137 Q CB -0.069 28.645 28.738 -0.041 0.000 0.902 137 Q HN 0.412 nan 8.270 nan 0.000 0.425 138 S N -0.477 115.179 115.700 -0.073 0.000 2.383 138 S HA -0.094 4.376 4.470 0.000 0.000 0.227 138 S C 1.989 176.520 174.600 -0.115 0.000 1.026 138 S CA 0.867 59.003 58.200 -0.107 0.000 0.981 138 S CB -0.072 63.055 63.200 -0.121 0.000 0.818 138 S HN 0.154 nan 8.310 nan 0.000 0.472 139 V N 1.982 121.845 119.914 -0.086 0.000 2.295 139 V HA -0.194 3.926 4.120 0.000 0.000 0.246 139 V C 2.529 178.579 176.094 -0.073 0.000 1.049 139 V CA 2.177 64.427 62.300 -0.083 0.000 1.024 139 V CB -1.357 30.431 31.823 -0.059 0.000 0.648 139 V HN 0.516 nan 8.190 nan 0.000 0.447 140 T N 0.612 115.155 114.554 -0.018 0.000 2.684 140 T HA -0.187 4.163 4.350 0.000 0.000 0.267 140 T C 2.010 176.742 174.700 0.053 0.000 1.036 140 T CA 1.718 63.856 62.100 0.063 0.000 1.148 140 T CB -0.502 68.422 68.868 0.094 0.000 0.863 140 T HN 0.564 nan 8.240 nan 0.000 0.436 141 A N 0.697 123.514 122.820 -0.005 0.000 2.015 141 A HA 0.145 4.465 4.320 0.000 0.000 0.219 141 A C 2.214 179.757 177.584 -0.068 0.000 1.163 141 A CA 0.941 52.967 52.037 -0.017 0.000 0.646 141 A CB -0.625 18.345 19.000 -0.049 0.000 0.806 141 A HN 0.490 nan 8.150 nan 0.000 0.448 142 L N -1.745 119.400 121.223 -0.131 0.000 2.307 142 L HA 0.043 4.383 4.340 0.000 0.000 0.211 142 L C 2.549 179.362 176.870 -0.095 0.000 1.099 142 L CA 0.656 55.399 54.840 -0.161 0.000 0.816 142 L CB -0.233 41.625 42.059 -0.335 0.000 0.952 142 L HN 0.301 nan 8.230 nan 0.000 0.455 143 R N 1.027 121.396 120.500 -0.217 0.000 2.066 143 R HA -0.067 4.273 4.340 0.000 0.000 0.232 143 R C 0.097 175.998 176.300 -0.665 0.000 1.131 143 R CA 1.308 57.118 56.100 -0.482 0.000 0.955 143 R CB -0.382 29.475 30.300 -0.739 0.000 0.851 143 R HN 0.043 nan 8.270 nan 0.000 0.432 144 F N 2.203 122.166 119.950 0.021 0.000 2.405 144 F HA 0.383 4.911 4.527 0.000 0.000 0.355 144 F C -1.682 174.135 175.800 0.028 0.000 1.121 144 F CA -2.719 55.295 58.000 0.023 0.000 1.112 144 F CB 1.075 40.080 39.000 0.010 0.000 1.126 144 F HN 0.057 nan 8.300 nan 0.000 0.481 145 P HA 0.272 nan 4.420 nan 0.000 0.268 145 P C 0.547 177.920 177.300 0.121 0.000 1.204 145 P CA 0.083 63.261 63.100 0.130 0.000 0.768 145 P CB 0.852 32.636 31.700 0.139 0.000 0.842 146 G N 0.912 109.765 108.800 0.088 0.000 2.173 146 G HA2 0.006 3.966 3.960 0.000 0.000 0.142 146 G HA3 0.006 3.966 3.960 0.000 0.000 0.142 146 G C 0.381 175.312 174.900 0.052 0.000 1.019 146 G CA -0.327 44.815 45.100 0.070 0.000 0.699 146 G HN 0.871 nan 8.290 nan 0.000 0.495 147 G N -0.309 108.515 108.800 0.040 0.000 2.572 147 G HA2 0.570 4.530 3.960 0.000 0.000 0.261 147 G HA3 0.570 4.530 3.960 0.000 0.000 0.261 147 G C 0.286 175.203 174.900 0.028 0.000 1.197 147 G CA 0.480 45.594 45.100 0.023 0.000 0.870 147 G HN 0.732 nan 8.290 nan 0.000 0.548 148 Q N -1.403 118.413 119.800 0.026 0.000 2.492 148 Q HA 0.222 4.562 4.340 0.000 0.000 0.238 148 Q C 1.707 177.742 176.000 0.057 0.000 1.045 148 Q CA 0.784 56.612 55.803 0.041 0.000 0.934 148 Q CB 0.799 29.557 28.738 0.033 0.000 1.276 148 Q HN 0.600 nan 8.270 nan 0.000 0.521 149 T N -0.379 114.236 114.554 0.103 0.000 2.951 149 T HA -0.117 4.233 4.350 0.000 0.000 0.268 149 T C 1.497 176.280 174.700 0.137 0.000 1.073 149 T CA 1.313 63.514 62.100 0.169 0.000 1.134 149 T CB -0.221 68.791 68.868 0.239 0.000 0.884 149 T HN 0.691 nan 8.240 nan 0.000 0.479 150 K N 1.027 121.483 120.400 0.094 0.000 2.074 150 K HA -0.106 4.214 4.320 0.000 0.000 0.209 150 K C 2.259 178.834 176.600 -0.042 0.000 1.048 150 K CA 2.143 58.442 56.287 0.020 0.000 0.926 150 K CB -0.874 31.631 32.500 0.009 0.000 0.713 150 K HN 0.368 nan 8.250 nan 0.000 0.444 151 T N 0.653 115.190 114.554 -0.028 0.000 2.812 151 T HA -0.094 4.256 4.350 0.000 0.000 0.264 151 T C 1.736 176.380 174.700 -0.093 0.000 1.042 151 T CA 1.314 63.379 62.100 -0.058 0.000 1.140 151 T CB -0.146 68.700 68.868 -0.037 0.000 0.870 151 T HN 0.357 nan 8.240 nan 0.000 0.445 152 Q N 0.543 120.308 119.800 -0.060 0.000 2.050 152 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 152 Q C 2.693 178.614 176.000 -0.133 0.000 0.980 152 Q CA 1.507 57.270 55.803 -0.067 0.000 0.840 152 Q CB -0.284 28.508 28.738 0.091 0.000 0.898 152 Q HN 0.540 nan 8.270 nan 0.000 0.424 153 A N 0.997 123.658 122.820 -0.265 0.000 1.930 153 A HA -0.187 4.133 4.320 0.000 0.000 0.217 153 A C 1.998 179.361 177.584 -0.369 0.000 1.175 153 A CA 1.396 53.037 52.037 -0.660 0.000 0.627 153 A CB -0.422 18.038 19.000 -0.901 0.000 0.815 153 A HN 0.215 nan 8.150 nan 0.000 0.443 154 R N -0.481 119.876 120.500 -0.238 0.000 2.115 154 R HA -0.033 4.308 4.340 0.000 0.000 0.226 154 R C 2.003 178.201 176.300 -0.170 0.000 1.100 154 R CA 1.470 57.463 56.100 -0.179 0.000 0.980 154 R CB -0.163 30.057 30.300 -0.133 0.000 0.875 154 R HN 0.459 nan 8.270 nan 0.000 0.445 155 S N 0.403 115.993 115.700 -0.184 0.000 2.414 155 S HA 0.009 4.479 4.470 0.000 0.000 0.227 155 S C 1.728 176.207 174.600 -0.203 0.000 1.022 155 S CA 0.713 58.798 58.200 -0.191 0.000 0.958 155 S CB 0.026 63.091 63.200 -0.226 0.000 0.797 155 S HN 0.274 nan 8.310 nan 0.000 0.493 156 I N 1.072 121.513 120.570 -0.215 0.000 2.439 156 I HA -0.072 4.098 4.170 0.000 0.000 0.251 156 I C 2.118 178.161 176.117 -0.123 0.000 1.139 156 I CA 0.749 61.949 61.300 -0.166 0.000 1.438 156 I CB -0.104 37.831 38.000 -0.108 0.000 1.085 156 I HN 0.253 nan 8.210 nan 0.000 0.427 157 L N 0.463 121.599 121.223 -0.146 0.000 2.093 157 L HA -0.203 4.137 4.340 0.000 0.000 0.208 157 L C 2.471 179.284 176.870 -0.095 0.000 1.085 157 L CA 1.697 56.468 54.840 -0.116 0.000 0.755 157 L CB -0.126 41.855 42.059 -0.130 0.000 0.904 157 L HN 0.222 nan 8.230 nan 0.000 0.435 158 I N -0.390 120.114 120.570 -0.110 0.000 2.252 158 I HA -0.344 3.826 4.170 0.000 0.000 0.245 158 I C 2.396 178.478 176.117 -0.058 0.000 1.102 158 I CA 1.109 62.349 61.300 -0.100 0.000 1.385 158 I CB -0.144 37.786 38.000 -0.117 0.000 1.064 158 I HN 0.233 nan 8.210 nan 0.000 0.414 159 L N 0.243 121.432 121.223 -0.057 0.000 2.017 159 L HA -0.214 4.126 4.340 0.000 0.000 0.208 159 L C 2.554 179.436 176.870 0.019 0.000 1.073 159 L CA 1.517 56.350 54.840 -0.012 0.000 0.745 159 L CB -0.604 41.434 42.059 -0.036 0.000 0.894 159 L HN 0.197 nan 8.230 nan 0.000 0.432 160 I N -0.340 120.224 120.570 -0.010 0.000 2.163 160 I HA -0.345 3.825 4.170 0.000 0.000 0.243 160 I C 2.697 178.819 176.117 0.007 0.000 1.085 160 I CA 1.562 62.858 61.300 -0.007 0.000 1.347 160 I CB -0.292 37.686 38.000 -0.037 0.000 1.044 160 I HN 0.389 nan 8.210 nan 0.000 0.408 161 Q N -0.196 119.607 119.800 0.004 0.000 2.137 161 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 161 Q C 2.222 178.279 176.000 0.094 0.000 0.960 161 Q CA 1.188 57.007 55.803 0.027 0.000 0.847 161 Q CB 0.010 28.742 28.738 -0.010 0.000 0.915 161 Q HN 0.538 nan 8.270 nan 0.000 0.448 162 M N -0.570 119.092 119.600 0.104 0.000 2.514 162 M HA 0.051 4.531 4.480 0.000 0.000 0.258 162 M C 1.484 177.978 176.300 0.325 0.000 1.119 162 M CA 0.893 56.315 55.300 0.203 0.000 1.111 162 M CB 0.348 33.022 32.600 0.124 0.000 1.390 162 M HN 0.200 nan 8.290 nan 0.000 0.475 163 I N -1.663 119.041 120.570 0.223 0.000 3.744 163 I HA -0.023 4.147 4.170 0.000 0.000 0.240 163 I C 2.239 178.417 176.117 0.101 0.000 1.096 163 I CA 0.250 61.689 61.300 0.231 0.000 1.558 163 I CB -0.289 37.861 38.000 0.251 0.000 1.531 163 I HN 0.001 nan 8.210 nan 0.000 0.459 164 S N 0.899 116.628 115.700 0.048 0.000 2.353 164 S HA -0.174 4.296 4.470 0.000 0.000 0.222 164 S C 1.806 176.355 174.600 -0.085 0.000 1.035 164 S CA 1.455 59.632 58.200 -0.039 0.000 1.025 164 S CB -0.298 62.873 63.200 -0.049 0.000 0.902 164 S HN 0.343 nan 8.310 nan 0.000 0.440 165 E N 1.337 121.523 120.200 -0.023 0.000 2.153 165 E HA -0.050 4.300 4.350 0.000 0.000 0.194 165 E C 2.227 178.900 176.600 0.122 0.000 0.988 165 E CA 0.965 57.386 56.400 0.034 0.000 0.811 165 E CB -0.436 29.308 29.700 0.073 0.000 0.746 165 E HN 0.509 nan 8.360 nan 0.000 0.466 166 A N 1.267 124.164 122.820 0.129 0.000 1.930 166 A HA 0.009 4.329 4.320 0.000 0.000 0.217 166 A C 2.378 179.989 177.584 0.044 0.000 1.175 166 A CA 1.631 53.768 52.037 0.166 0.000 0.627 166 A CB -0.340 18.814 19.000 0.256 0.000 0.815 166 A HN 0.254 nan 8.150 nan 0.000 0.443 167 A N -0.224 122.568 122.820 -0.045 0.000 1.968 167 A HA -0.069 4.251 4.320 0.000 0.000 0.217 167 A C 2.218 179.704 177.584 -0.164 0.000 1.169 167 A CA 1.268 53.231 52.037 -0.124 0.000 0.638 167 A CB -0.338 18.577 19.000 -0.142 0.000 0.812 167 A HN 0.538 nan 8.150 nan 0.000 0.446 168 R N -2.096 118.250 120.500 -0.256 0.000 2.090 168 R HA 0.103 4.443 4.340 0.000 0.000 0.228 168 R C -0.657 175.305 176.300 -0.564 0.000 1.110 168 R CA 0.656 56.438 56.100 -0.531 0.000 0.973 168 R CB -0.032 29.645 30.300 -1.039 0.000 0.869 168 R HN 0.461 nan 8.270 nan 0.000 0.440 169 F N -0.440 119.507 119.950 -0.007 0.000 2.539 169 F HA 0.280 4.807 4.527 0.000 0.000 0.318 169 F C 0.590 176.443 175.800 0.089 0.000 1.135 169 F CA -1.035 56.993 58.000 0.046 0.000 0.915 169 F CB 1.775 40.787 39.000 0.020 0.000 1.176 169 F HN -0.193 nan 8.300 nan 0.000 0.440 170 N N 2.697 121.569 118.700 0.285 0.000 2.309 170 N HA -0.085 4.655 4.740 0.000 0.000 0.182 170 N C -1.404 174.287 175.510 0.302 0.000 1.018 170 N CA 0.939 54.164 53.050 0.291 0.000 0.876 170 N CB -0.444 38.140 38.487 0.162 0.000 0.972 170 N HN 0.391 nan 8.380 nan 0.000 0.434 171 P HA -0.025 nan 4.420 nan 0.000 0.220 171 P C 0.959 178.417 177.300 0.263 0.000 1.152 171 P CA 0.847 64.072 63.100 0.209 0.000 0.812 171 P CB 0.179 32.024 31.700 0.241 0.000 0.792 172 I N -1.412 119.313 120.570 0.258 0.000 2.406 172 I HA -0.158 4.012 4.170 0.000 0.000 0.249 172 I C 2.113 178.437 176.117 0.344 0.000 1.122 172 I CA 0.783 62.239 61.300 0.261 0.000 1.431 172 I CB -0.462 37.672 38.000 0.223 0.000 1.087 172 I HN -0.058 nan 8.210 nan 0.000 0.424 173 L N 0.202 121.654 121.223 0.382 0.000 2.056 173 L HA -0.109 4.231 4.340 0.000 0.000 0.207 173 L C 2.053 179.247 176.870 0.540 0.000 1.078 173 L CA 1.857 56.955 54.840 0.429 0.000 0.749 173 L CB -0.737 41.487 42.059 0.276 0.000 0.901 173 L HN 0.163 nan 8.230 nan 0.000 0.433 174 W N 0.177 121.643 121.300 0.278 0.000 2.402 174 W HA -0.059 4.601 4.660 0.000 0.000 0.286 174 W C 2.928 179.538 176.519 0.151 0.000 1.221 174 W CA 1.577 59.070 57.345 0.247 0.000 1.257 174 W CB -0.402 29.175 29.460 0.196 0.000 1.120 174 W HN 0.128 nan 8.180 nan 0.000 0.551 175 R N 0.717 121.417 120.500 0.334 0.000 2.075 175 R HA -0.080 4.260 4.340 0.000 0.000 0.232 175 R C 2.201 178.510 176.300 0.016 0.000 1.126 175 R CA 1.996 58.167 56.100 0.118 0.000 0.963 175 R CB -0.795 29.538 30.300 0.056 0.000 0.858 175 R HN 0.017 nan 8.270 nan 0.000 0.435 176 A N 0.600 123.509 122.820 0.148 0.000 1.930 176 A HA -0.135 4.186 4.320 0.000 0.000 0.217 176 A C 2.193 179.789 177.584 0.019 0.000 1.175 176 A CA 1.451 53.560 52.037 0.121 0.000 0.627 176 A CB -0.572 18.528 19.000 0.167 0.000 0.815 176 A HN 0.433 nan 8.150 nan 0.000 0.443 177 R N -0.441 120.174 120.500 0.191 0.000 2.081 177 R HA -0.178 4.162 4.340 0.000 0.000 0.235 177 R C 2.380 178.689 176.300 0.016 0.000 1.131 177 R CA 1.732 57.939 56.100 0.179 0.000 0.960 177 R CB -0.395 30.053 30.300 0.247 0.000 0.856 177 R HN 0.669 nan 8.270 nan 0.000 0.436 178 Q N -0.525 119.258 119.800 -0.029 0.000 2.061 178 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 178 Q C 1.569 177.409 176.000 -0.266 0.000 0.984 178 Q CA 2.021 57.719 55.803 -0.173 0.000 0.846 178 Q CB -0.165 28.425 28.738 -0.248 0.000 0.902 178 Q HN 0.497 nan 8.270 nan 0.000 0.421 179 Y N 0.029 120.252 120.300 -0.128 0.000 2.243 179 Y HA -0.073 4.478 4.550 0.000 0.000 0.293 179 Y C 2.147 178.031 175.900 -0.026 0.000 1.124 179 Y CA 0.871 58.921 58.100 -0.084 0.000 1.159 179 Y CB -0.005 38.383 38.460 -0.120 0.000 1.008 179 Y HN 0.101 nan 8.280 nan 0.000 0.527 180 I N 0.068 120.684 120.570 0.076 0.000 2.335 180 I HA -0.358 3.812 4.170 0.000 0.000 0.251 180 I C 2.033 178.152 176.117 0.004 0.000 1.129 180 I CA 1.620 62.925 61.300 0.007 0.000 1.402 180 I CB -0.276 37.658 38.000 -0.110 0.000 1.069 180 I HN 0.269 nan 8.210 nan 0.000 0.424 181 N N 0.174 118.864 118.700 -0.017 0.000 2.171 181 N HA -0.162 4.578 4.740 0.000 0.000 0.184 181 N C 1.917 177.406 175.510 -0.035 0.000 1.021 181 N CA 1.595 54.627 53.050 -0.031 0.000 0.854 181 N CB 0.010 38.462 38.487 -0.058 0.000 0.994 181 N HN 0.304 nan 8.380 nan 0.000 0.426 182 S N -1.688 113.980 115.700 -0.054 0.000 2.527 182 S HA 0.216 4.686 4.470 0.000 0.000 0.222 182 S C 1.548 176.152 174.600 0.006 0.000 0.985 182 S CA 0.603 58.775 58.200 -0.047 0.000 0.921 182 S CB -0.076 63.059 63.200 -0.109 0.000 0.772 182 S HN 0.491 nan 8.310 nan 0.000 0.529 183 G N 0.800 109.622 108.800 0.037 0.000 2.184 183 G HA2 -0.150 3.810 3.960 0.000 0.000 0.264 183 G HA3 -0.150 3.810 3.960 0.000 0.000 0.264 183 G C 0.254 175.217 174.900 0.105 0.000 0.975 183 G CA 0.080 45.215 45.100 0.058 0.000 0.642 183 G HN 1.304 nan 8.290 nan 0.000 0.536 184 A N -0.004 122.921 122.820 0.175 0.000 2.302 184 A HA 0.822 5.142 4.320 0.000 0.000 0.285 184 A C 0.758 178.547 177.584 0.342 0.000 1.105 184 A CA 0.768 52.960 52.037 0.258 0.000 0.816 184 A CB 0.792 19.984 19.000 0.320 0.000 1.067 184 A HN 0.923 nan 8.150 nan 0.000 0.489 185 S N -0.212 115.609 115.700 0.202 0.000 2.652 185 S HA 0.765 5.235 4.470 0.000 0.000 0.270 185 S C -0.574 174.055 174.600 0.048 0.000 1.243 185 S CA -0.065 58.195 58.200 0.101 0.000 0.999 185 S CB 0.571 63.771 63.200 -0.001 0.000 0.973 185 S HN 1.000 nan 8.310 nan 0.000 0.544 186 F N -1.113 118.626 119.950 -0.351 0.000 2.678 186 F HA 0.652 5.179 4.527 0.000 0.000 0.308 186 F C -2.049 173.585 175.800 -0.276 0.000 1.118 186 F CA -1.339 56.370 58.000 -0.485 0.000 0.959 186 F CB 0.576 38.864 39.000 -1.187 0.000 1.305 186 F HN 0.312 nan 8.300 nan 0.000 0.443 187 L N 4.062 125.208 121.223 -0.128 0.000 2.295 187 L HA 0.531 4.871 4.340 0.000 0.000 0.285 187 L C -2.168 174.700 176.870 -0.004 0.000 1.035 187 L CA -2.008 52.742 54.840 -0.150 0.000 0.806 187 L CB 1.781 43.800 42.059 -0.068 0.000 1.214 187 L HN 0.467 nan 8.230 nan 0.000 0.426 188 P HA 0.016 nan 4.420 nan 0.000 0.263 188 P C -1.132 176.203 177.300 0.057 0.000 1.195 188 P CA -0.292 62.852 63.100 0.074 0.000 0.762 188 P CB 0.501 32.200 31.700 -0.001 0.000 0.799 189 D N 2.080 122.537 120.400 0.095 0.000 2.433 189 D HA -0.025 4.615 4.640 0.000 0.000 0.255 189 D C 1.293 177.623 176.300 0.050 0.000 1.226 189 D CA -0.699 53.346 54.000 0.074 0.000 1.015 189 D CB 0.002 40.863 40.800 0.102 0.000 1.091 189 D HN 0.060 nan 8.370 nan 0.000 0.527 190 V N -0.321 119.624 119.914 0.053 0.000 2.568 190 V HA -0.258 3.862 4.120 0.000 0.000 0.253 190 V C 2.046 178.164 176.094 0.040 0.000 1.072 190 V CA 1.823 64.144 62.300 0.034 0.000 1.084 190 V CB -1.131 30.714 31.823 0.038 0.000 0.676 190 V HN 0.591 nan 8.190 nan 0.000 0.469 191 Y N -0.075 120.203 120.300 -0.037 0.000 2.176 191 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 191 Y C 2.553 178.398 175.900 -0.093 0.000 1.122 191 Y CA 2.174 60.240 58.100 -0.057 0.000 1.128 191 Y CB -0.070 38.366 38.460 -0.040 0.000 1.005 191 Y HN 0.203 nan 8.280 nan 0.000 0.509 192 M N -0.153 119.327 119.600 -0.201 0.000 2.149 192 M HA -0.224 4.256 4.480 0.000 0.000 0.261 192 M C 1.693 177.830 176.300 -0.271 0.000 1.064 192 M CA 1.844 56.982 55.300 -0.270 0.000 1.102 192 M CB -0.279 32.303 32.600 -0.029 0.000 1.369 192 M HN 0.437 nan 8.290 nan 0.000 0.408 193 L N -0.274 120.846 121.223 -0.172 0.000 2.093 193 L HA -0.173 4.167 4.340 0.000 0.000 0.208 193 L C 2.116 178.852 176.870 -0.224 0.000 1.085 193 L CA 1.398 56.139 54.840 -0.165 0.000 0.755 193 L CB -0.588 41.407 42.059 -0.105 0.000 0.904 193 L HN 0.355 nan 8.230 nan 0.000 0.435 194 E N -0.185 119.880 120.200 -0.224 0.000 2.358 194 E HA -0.094 4.256 4.350 0.000 0.000 0.195 194 E C 2.295 178.725 176.600 -0.283 0.000 1.010 194 E CA 0.334 56.607 56.400 -0.211 0.000 0.856 194 E CB 0.150 29.778 29.700 -0.120 0.000 0.795 194 E HN 0.423 nan 8.360 nan 0.000 0.504 195 L N 0.683 121.604 121.223 -0.502 0.000 2.056 195 L HA -0.177 4.164 4.340 0.000 0.000 0.207 195 L C 2.126 178.720 176.870 -0.459 0.000 1.078 195 L CA 1.245 55.637 54.840 -0.746 0.000 0.749 195 L CB -0.356 40.873 42.059 -1.385 0.000 0.901 195 L HN 0.150 nan 8.230 nan 0.000 0.433 196 E N -0.190 119.826 120.200 -0.307 0.000 2.085 196 E HA -0.217 4.133 4.350 0.000 0.000 0.194 196 E C 1.886 178.510 176.600 0.040 0.000 0.994 196 E CA 1.912 58.286 56.400 -0.043 0.000 0.801 196 E CB -0.235 29.411 29.700 -0.090 0.000 0.743 196 E HN 0.565 nan 8.360 nan 0.000 0.453 197 T N -1.570 112.935 114.554 -0.082 0.000 3.129 197 T HA 0.046 4.396 4.350 0.000 0.000 0.251 197 T C 1.636 176.361 174.700 0.042 0.000 1.117 197 T CA 0.609 62.673 62.100 -0.060 0.000 1.034 197 T CB 0.144 68.859 68.868 -0.254 0.000 0.968 197 T HN 0.104 nan 8.240 nan 0.000 0.526 198 S N -1.527 114.221 115.700 0.080 0.000 2.559 198 S HA 0.144 4.615 4.470 0.000 0.000 0.226 198 S C 1.257 176.005 174.600 0.247 0.000 1.000 198 S CA -0.688 57.579 58.200 0.111 0.000 0.948 198 S CB -0.648 62.581 63.200 0.049 0.000 0.870 198 S HN 0.602 nan 8.310 nan 0.000 0.497 199 W N 3.219 124.639 121.300 0.199 0.000 2.321 199 W HA 0.007 4.667 4.660 0.000 0.000 0.306 199 W C 2.092 178.660 176.519 0.082 0.000 1.217 199 W CA 1.814 59.314 57.345 0.259 0.000 1.257 199 W CB -0.853 28.763 29.460 0.261 0.000 1.145 199 W HN 0.344 nan 8.180 nan 0.000 0.509 200 G N -0.540 108.279 108.800 0.032 0.000 2.408 200 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 200 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 200 G C 1.340 176.104 174.900 -0.227 0.000 1.150 200 G CA 1.040 46.019 45.100 -0.201 0.000 0.776 200 G HN 0.422 nan 8.290 nan 0.000 0.542 201 Q N -0.168 119.559 119.800 -0.121 0.000 2.046 201 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 201 Q C 2.796 178.654 176.000 -0.236 0.000 0.975 201 Q CA 1.335 57.045 55.803 -0.156 0.000 0.836 201 Q CB -0.179 28.516 28.738 -0.071 0.000 0.896 201 Q HN 0.540 nan 8.270 nan 0.000 0.428 202 Q N -0.085 119.627 119.800 -0.147 0.000 2.135 202 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 202 Q C 2.218 178.042 176.000 -0.294 0.000 0.981 202 Q CA 1.506 57.218 55.803 -0.151 0.000 0.856 202 Q CB -0.047 28.739 28.738 0.080 0.000 0.902 202 Q HN 0.236 nan 8.270 nan 0.000 0.425 203 S N 0.171 115.639 115.700 -0.386 0.000 2.383 203 S HA -0.109 4.361 4.470 0.000 0.000 0.227 203 S C 2.047 176.376 174.600 -0.450 0.000 1.026 203 S CA 1.489 59.411 58.200 -0.464 0.000 0.981 203 S CB -0.250 62.535 63.200 -0.691 0.000 0.818 203 S HN 0.412 nan 8.310 nan 0.000 0.472 204 T N 2.131 116.402 114.554 -0.471 0.000 2.701 204 T HA -0.059 4.291 4.350 0.000 0.000 0.263 204 T C 1.944 176.254 174.700 -0.650 0.000 1.040 204 T CA 0.944 62.694 62.100 -0.583 0.000 1.147 204 T CB -0.278 68.286 68.868 -0.505 0.000 0.865 204 T HN 0.225 nan 8.240 nan 0.000 0.426 205 Q N 0.641 120.061 119.800 -0.634 0.000 2.124 205 Q HA -0.011 4.330 4.340 0.000 0.000 0.202 205 Q C 2.601 178.127 176.000 -0.791 0.000 0.977 205 Q CA 0.835 56.124 55.803 -0.858 0.000 0.850 205 Q CB -0.887 26.978 28.738 -1.455 0.000 0.901 205 Q HN 0.381 nan 8.270 nan 0.000 0.429 206 V N 1.002 120.574 119.914 -0.570 0.000 2.358 206 V HA -0.250 3.870 4.120 0.000 0.000 0.246 206 V C 2.170 178.201 176.094 -0.105 0.000 1.047 206 V CA 1.774 63.973 62.300 -0.168 0.000 1.035 206 V CB -0.401 31.378 31.823 -0.074 0.000 0.658 206 V HN 0.393 nan 8.190 nan 0.000 0.452 207 Q N -1.333 118.349 119.800 -0.196 0.000 2.311 207 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 207 Q C 1.884 177.904 176.000 0.033 0.000 0.954 207 Q CA 1.016 56.741 55.803 -0.129 0.000 0.885 207 Q CB -0.048 28.551 28.738 -0.233 0.000 0.963 207 Q HN 0.752 nan 8.270 nan 0.000 0.471 208 H N -0.083 118.905 119.070 -0.136 0.000 2.553 208 H HA 0.102 4.659 4.556 0.000 0.000 0.265 208 H C 0.609 175.918 175.328 -0.032 0.000 0.964 208 H CA -0.317 55.678 56.048 -0.088 0.000 1.156 208 H CB 0.569 30.269 29.762 -0.103 0.000 1.411 208 H HN 0.127 nan 8.280 nan 0.000 0.558 209 S N 1.093 116.862 115.700 0.116 0.000 2.572 209 S HA 0.061 4.531 4.470 0.000 0.000 0.279 209 S C 0.363 175.028 174.600 0.109 0.000 1.341 209 S CA -0.525 57.775 58.200 0.167 0.000 1.043 209 S CB 1.490 64.871 63.200 0.300 0.000 0.887 209 S HN 0.058 nan 8.310 nan 0.000 0.516 210 T N 2.918 117.531 114.554 0.098 0.000 2.770 210 T HA 0.330 4.680 4.350 0.000 0.000 0.297 210 T C -0.629 174.101 174.700 0.050 0.000 0.997 210 T CA -0.385 61.750 62.100 0.058 0.000 0.949 210 T CB 0.285 69.177 68.868 0.041 0.000 0.941 210 T HN 0.742 nan 8.240 nan 0.000 0.457 211 D N 2.826 123.249 120.400 0.038 0.000 2.701 211 D HA -0.224 4.416 4.640 0.000 0.000 0.235 211 D C 1.278 177.593 176.300 0.026 0.000 1.155 211 D CA 1.510 55.526 54.000 0.025 0.000 0.649 211 D CB -1.381 39.427 40.800 0.013 0.000 1.050 211 D HN 1.174 nan 8.370 nan 0.000 0.425 212 G N -2.183 106.648 108.800 0.053 0.000 2.199 212 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 212 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 212 G C 0.383 175.297 174.900 0.025 0.000 0.982 212 G CA 0.205 45.335 45.100 0.050 0.000 0.632 212 G HN 0.591 nan 8.290 nan 0.000 0.529 213 V N 2.596 122.542 119.914 0.053 0.000 2.461 213 V HA 0.599 4.719 4.120 0.000 0.000 0.275 213 V C 0.541 176.779 176.094 0.240 0.000 1.047 213 V CA -0.773 61.554 62.300 0.045 0.000 0.955 213 V CB 0.748 32.590 31.823 0.032 0.000 0.988 213 V HN 0.179 nan 8.190 nan 0.000 0.471 214 F N 3.209 123.166 119.950 0.011 0.000 2.399 214 F HA 0.325 4.852 4.527 0.000 0.000 0.342 214 F C 1.452 177.263 175.800 0.019 0.000 1.106 214 F CA -1.161 56.847 58.000 0.014 0.000 1.196 214 F CB -0.059 38.946 39.000 0.007 0.000 1.163 214 F HN 0.489 nan 8.300 nan 0.000 0.547 215 N N 1.137 119.951 118.700 0.189 0.000 2.216 215 N HA -0.120 4.620 4.740 0.000 0.000 0.183 215 N C -0.453 175.119 175.510 0.103 0.000 1.017 215 N CA 0.918 54.037 53.050 0.115 0.000 0.861 215 N CB -0.115 38.424 38.487 0.086 0.000 0.986 215 N HN 0.511 nan 8.380 nan 0.000 0.428 216 N N 0.498 119.258 118.700 0.099 0.000 2.664 216 N HA 0.286 5.026 4.740 0.000 0.000 0.257 216 N C -2.888 172.697 175.510 0.125 0.000 1.108 216 N CA -1.228 51.870 53.050 0.080 0.000 0.822 216 N CB 1.951 40.458 38.487 0.033 0.000 1.199 216 N HN -0.048 nan 8.380 nan 0.000 0.529 217 P HA 0.027 nan 4.420 nan 0.000 0.264 217 P C -0.490 176.900 177.300 0.150 0.000 1.183 217 P CA 0.225 63.453 63.100 0.213 0.000 0.763 217 P CB 0.650 32.424 31.700 0.123 0.000 0.807 218 I N 2.276 122.957 120.570 0.184 0.000 2.312 218 I HA 0.339 4.509 4.170 0.000 0.000 0.291 218 I C 0.626 176.801 176.117 0.097 0.000 1.031 218 I CA -0.485 60.886 61.300 0.118 0.000 1.293 218 I CB 0.937 39.012 38.000 0.125 0.000 1.403 218 I HN 0.282 nan 8.210 nan 0.000 0.484 219 A N 8.453 131.313 122.820 0.067 0.000 2.269 219 A HA 0.715 5.035 4.320 0.000 0.000 0.302 219 A C -0.400 177.214 177.584 0.050 0.000 1.266 219 A CA -0.348 51.721 52.037 0.055 0.000 0.894 219 A CB 0.117 19.142 19.000 0.042 0.000 1.147 219 A HN 0.701 nan 8.150 nan 0.000 0.537 220 L N 2.147 123.407 121.223 0.060 0.000 2.334 220 L HA 0.699 5.040 4.340 0.000 0.000 0.273 220 L C 0.596 177.504 176.870 0.063 0.000 1.013 220 L CA -0.757 54.119 54.840 0.061 0.000 0.816 220 L CB 1.938 44.054 42.059 0.096 0.000 1.278 220 L HN 0.708 nan 8.230 nan 0.000 0.431 221 A N 2.697 125.548 122.820 0.052 0.000 2.331 221 A HA 0.603 4.923 4.320 0.000 0.000 0.283 221 A C -0.663 176.968 177.584 0.079 0.000 1.142 221 A CA -0.236 51.830 52.037 0.048 0.000 0.812 221 A CB 0.653 19.670 19.000 0.029 0.000 1.074 221 A HN 0.585 nan 8.150 nan 0.000 0.497 222 I N 2.034 122.637 120.570 0.055 0.000 2.607 222 I HA 0.606 4.777 4.170 0.000 0.000 0.305 222 I C 1.252 177.385 176.117 0.027 0.000 0.995 222 I CA 0.245 61.573 61.300 0.046 0.000 1.148 222 I CB 1.638 39.619 38.000 -0.032 0.000 1.323 222 I HN 0.879 nan 8.210 nan 0.000 0.461 223 A N 6.389 129.228 122.820 0.031 0.000 1.900 223 A HA -0.176 4.145 4.320 0.000 0.000 0.225 223 A C -0.916 176.676 177.584 0.013 0.000 1.414 223 A CA 2.432 54.485 52.037 0.026 0.000 0.702 223 A CB -2.843 16.172 19.000 0.025 0.000 0.845 223 A HN 0.772 nan 8.150 nan 0.000 0.478 224 P HA 0.335 nan 4.420 nan 0.000 0.220 224 P C 0.480 177.780 177.300 0.001 0.000 1.806 224 P CA 0.556 63.657 63.100 0.001 0.000 0.976 224 P CB -0.581 31.117 31.700 -0.003 0.000 1.952 225 G N 0.799 109.602 108.800 0.005 0.000 2.395 225 G HA2 -0.146 3.814 3.960 0.000 0.000 0.300 225 G HA3 -0.146 3.814 3.960 0.000 0.000 0.300 225 G C 0.036 174.938 174.900 0.004 0.000 0.998 225 G CA 0.335 45.438 45.100 0.005 0.000 1.046 225 G HN 0.534 nan 8.290 nan 0.000 0.513 226 V N -2.016 117.900 119.914 0.004 0.000 2.962 226 V HA 0.841 4.961 4.120 0.000 0.000 0.313 226 V C 0.535 176.634 176.094 0.008 0.000 1.099 226 V CA -1.442 60.859 62.300 0.002 0.000 0.971 226 V CB 1.997 33.817 31.823 -0.005 0.000 1.028 226 V HN 0.732 nan 8.190 nan 0.000 0.430 227 I N 0.407 120.982 120.570 0.009 0.000 2.566 227 I HA 0.879 5.049 4.170 0.000 0.000 0.303 227 I C -0.594 175.530 176.117 0.012 0.000 0.983 227 I CA -0.843 60.467 61.300 0.016 0.000 1.235 227 I CB 1.764 39.775 38.000 0.018 0.000 1.386 227 I HN 0.383 nan 8.210 nan 0.000 0.494 228 V N 3.096 123.025 119.914 0.025 0.000 2.623 228 V HA 0.387 4.508 4.120 0.000 0.000 0.304 228 V C -0.310 175.808 176.094 0.040 0.000 1.054 228 V CA -0.204 62.108 62.300 0.020 0.000 0.882 228 V CB 2.431 34.261 31.823 0.010 0.000 1.002 228 V HN 0.953 nan 8.190 nan 0.000 0.424 229 T N 6.515 121.086 114.554 0.028 0.000 2.795 229 T HA 0.556 4.906 4.350 0.000 0.000 0.282 229 T C -0.590 174.132 174.700 0.036 0.000 0.980 229 T CA -0.468 61.655 62.100 0.039 0.000 1.012 229 T CB 1.211 70.094 68.868 0.026 0.000 0.936 229 T HN 0.188 nan 8.240 nan 0.000 0.457 230 L N 4.285 125.556 121.223 0.079 0.000 2.259 230 L HA 0.373 4.713 4.340 0.000 0.000 0.288 230 L C 1.548 178.437 176.870 0.033 0.000 1.051 230 L CA 0.187 55.076 54.840 0.082 0.000 0.824 230 L CB 0.563 42.756 42.059 0.223 0.000 1.206 230 L HN 0.983 nan 8.230 nan 0.000 0.429 231 T N -0.455 113.970 114.554 -0.216 0.000 2.975 231 T HA 0.241 4.591 4.350 0.000 0.000 0.257 231 T C 0.620 174.874 174.700 -0.743 0.000 1.003 231 T CA -0.142 61.792 62.100 -0.278 0.000 0.932 231 T CB 0.203 68.998 68.868 -0.123 0.000 1.087 231 T HN 0.375 nan 8.240 nan 0.000 0.512 232 N N 0.295 118.374 118.700 -1.035 0.000 2.396 232 N HA 0.254 4.994 4.740 0.000 0.000 0.275 232 N C 0.585 175.634 175.510 -0.767 0.000 1.218 232 N CA -0.270 52.255 53.050 -0.875 0.000 0.812 232 N CB 2.293 40.565 38.487 -0.359 0.000 1.592 232 N HN 0.159 nan 8.380 nan 0.000 0.480 233 I N 1.654 122.022 120.570 -0.336 0.000 2.567 233 I HA -0.065 4.105 4.170 0.000 0.000 0.257 233 I C 1.845 177.955 176.117 -0.013 0.000 1.184 233 I CA 1.295 62.606 61.300 0.019 0.000 1.451 233 I CB -0.011 38.089 38.000 0.168 0.000 1.089 233 I HN 0.474 nan 8.210 nan 0.000 0.441 234 R N 0.870 121.327 120.500 -0.072 0.000 2.193 234 R HA -0.126 4.214 4.340 0.000 0.000 0.229 234 R C 1.441 177.713 176.300 -0.046 0.000 1.110 234 R CA 1.467 57.538 56.100 -0.048 0.000 0.988 234 R CB -0.453 29.812 30.300 -0.058 0.000 0.871 234 R HN 0.532 nan 8.270 nan 0.000 0.458 235 D N -0.533 119.813 120.400 -0.089 0.000 2.317 235 D HA -0.079 4.562 4.640 0.000 0.000 0.211 235 D C 1.525 177.850 176.300 0.041 0.000 0.966 235 D CA 1.118 55.090 54.000 -0.047 0.000 0.876 235 D CB 0.512 41.253 40.800 -0.098 0.000 0.927 235 D HN 0.251 nan 8.370 nan 0.000 0.519 236 V N -1.938 118.025 119.914 0.082 0.000 3.502 236 V HA 0.170 4.290 4.120 0.000 0.000 0.288 236 V C 1.908 178.083 176.094 0.135 0.000 1.461 236 V CA -0.303 62.092 62.300 0.158 0.000 1.029 236 V CB 0.059 32.033 31.823 0.251 0.000 0.843 236 V HN -0.138 nan 8.190 nan 0.000 0.438 237 I N 2.728 123.353 120.570 0.092 0.000 2.248 237 I HA -0.161 4.009 4.170 0.000 0.000 0.248 237 I C 2.272 178.434 176.117 0.076 0.000 1.107 237 I CA 2.371 63.718 61.300 0.079 0.000 1.373 237 I CB -0.335 37.695 38.000 0.050 0.000 1.055 237 I HN 0.360 nan 8.210 nan 0.000 0.418 238 A N -1.423 121.434 122.820 0.061 0.000 2.147 238 A HA 0.062 4.382 4.320 0.000 0.000 0.211 238 A C 2.266 179.882 177.584 0.053 0.000 1.160 238 A CA 0.947 53.009 52.037 0.041 0.000 0.781 238 A CB -0.513 18.486 19.000 -0.002 0.000 0.842 238 A HN 0.520 nan 8.150 nan 0.000 0.475 239 S N -0.728 115.036 115.700 0.107 0.000 2.452 239 S HA 0.216 4.686 4.470 0.000 0.000 0.225 239 S C 0.523 175.276 174.600 0.255 0.000 1.057 239 S CA -0.053 58.254 58.200 0.179 0.000 0.949 239 S CB -0.667 62.674 63.200 0.235 0.000 0.836 239 S HN 0.361 nan 8.310 nan 0.000 0.518 240 L N 2.526 123.891 121.223 0.236 0.000 2.385 240 L HA 0.617 4.957 4.340 0.000 0.000 0.281 240 L C 0.941 177.840 176.870 0.048 0.000 1.106 240 L CA -0.013 54.910 54.840 0.138 0.000 0.856 240 L CB 0.521 42.681 42.059 0.168 0.000 1.186 240 L HN 0.271 nan 8.230 nan 0.000 0.453 241 A N 5.979 128.782 122.820 -0.028 0.000 1.997 241 A HA 0.321 4.641 4.320 0.000 0.000 0.212 241 A C 0.704 178.272 177.584 -0.026 0.000 1.178 241 A CA 0.660 52.690 52.037 -0.011 0.000 0.698 241 A CB -0.020 18.963 19.000 -0.028 0.000 0.842 241 A HN 0.668 nan 8.150 nan 0.000 0.458 242 I N -0.980 119.572 120.570 -0.031 0.000 2.787 242 I HA 0.445 4.615 4.170 0.000 0.000 0.294 242 I C -1.711 174.488 176.117 0.138 0.000 1.365 242 I CA -0.780 60.522 61.300 0.004 0.000 1.029 242 I CB 1.814 39.799 38.000 -0.026 0.000 1.313 242 I HN 0.166 nan 8.210 nan 0.000 0.431 243 M N 6.597 126.211 119.600 0.024 0.000 2.602 243 M HA 0.428 4.908 4.480 0.000 0.000 0.312 243 M C -1.016 175.153 176.300 -0.218 0.000 1.181 243 M CA -1.010 54.194 55.300 -0.159 0.000 0.910 243 M CB 2.087 34.529 32.600 -0.264 0.000 1.723 243 M HN 0.454 nan 8.290 nan 0.000 0.459 244 L N 2.038 122.868 121.223 -0.655 0.000 2.455 244 L HA 0.212 4.553 4.340 0.000 0.000 0.272 244 L C -0.906 175.799 176.870 -0.274 0.000 1.174 244 L CA 0.418 54.981 54.840 -0.461 0.000 0.869 244 L CB 0.025 41.621 42.059 -0.771 0.000 1.130 244 L HN 0.504 nan 8.230 nan 0.000 0.474 245 F N 5.102 124.930 119.950 -0.202 0.000 2.541 245 F HA 0.207 4.734 4.527 0.000 0.000 0.378 245 F C 0.735 176.445 175.800 -0.149 0.000 1.068 245 F CA 0.226 58.133 58.000 -0.155 0.000 1.199 245 F CB 0.726 39.657 39.000 -0.115 0.000 1.091 245 F HN 0.381 nan 8.300 nan 0.000 0.555 246 V N 4.130 123.885 119.914 -0.266 0.000 3.359 246 V HA -0.033 4.087 4.120 0.000 0.000 0.245 246 V C 0.997 177.102 176.094 0.018 0.000 1.247 246 V CA 0.208 62.442 62.300 -0.109 0.000 1.145 246 V CB -0.147 31.543 31.823 -0.221 0.000 0.906 246 V HN 0.792 nan 8.190 nan 0.000 0.464 247 C N 0.618 119.869 119.300 -0.081 0.000 2.711 247 C HA 0.678 5.138 4.460 0.000 0.000 0.306 247 C C 1.380 176.605 174.990 0.392 0.000 1.479 247 C CA 0.361 59.453 59.018 0.122 0.000 2.271 247 C CB -0.364 27.370 27.740 -0.009 0.000 2.155 247 C HN 0.857 nan 8.230 nan 0.000 0.674 248 G N 0.000 108.948 108.800 0.247 0.000 5.446 248 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 248 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 248 G CA 0.000 45.201 45.100 0.169 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925