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 3d4v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.188 55.300 -0.186 0.000 0.988 1 M CB 0.000 32.463 32.600 -0.228 0.000 1.302 2 Y N 2.408 122.749 120.300 0.070 0.000 2.301 2 Y HA 0.502 5.040 4.550 -0.019 0.000 0.325 2 Y C 0.894 176.852 175.900 0.096 0.000 1.203 2 Y CA -0.074 58.068 58.100 0.070 0.000 1.255 2 Y CB 0.782 39.275 38.460 0.055 0.000 1.232 2 Y HN 0.320 nan 8.280 nan 0.000 0.501 3 T N 1.386 116.076 114.554 0.226 0.000 2.861 3 T HA 0.797 5.135 4.350 -0.019 0.000 0.287 3 T C -1.048 173.694 174.700 0.069 0.000 1.003 3 T CA -0.891 61.267 62.100 0.096 0.000 0.977 3 T CB 0.815 69.707 68.868 0.040 0.000 0.996 3 T HN 0.504 nan 8.240 nan 0.000 0.448 4 L N 2.646 123.893 121.223 0.040 0.000 2.354 4 L HA 0.565 4.893 4.340 -0.019 0.000 0.269 4 L C 0.280 177.184 176.870 0.056 0.000 1.005 4 L CA -1.091 53.794 54.840 0.075 0.000 0.819 4 L CB 2.013 44.150 42.059 0.130 0.000 1.311 4 L HN 0.730 nan 8.230 nan 0.000 0.423 5 N N 0.463 119.200 118.700 0.061 0.000 2.476 5 N HA 0.636 5.365 4.740 -0.019 0.000 0.276 5 N C -1.561 174.064 175.510 0.192 0.000 1.204 5 N CA -0.529 52.529 53.050 0.015 0.000 0.974 5 N CB 1.516 39.989 38.487 -0.022 0.000 1.204 5 N HN 0.530 nan 8.380 nan 0.000 0.543 6 W N 0.209 121.555 121.300 0.077 0.000 3.213 6 W HA 0.385 5.032 4.660 -0.022 0.000 0.318 6 W C -1.559 174.989 176.519 0.047 0.000 1.248 6 W CA -0.955 56.449 57.345 0.099 0.000 1.187 6 W CB 0.386 29.959 29.460 0.188 0.000 1.403 6 W HN 0.289 nan 8.180 nan 0.000 0.556 7 Q N 3.358 123.379 119.800 0.368 0.000 2.261 7 Q HA 0.583 4.911 4.340 -0.019 0.000 0.252 7 Q C -2.412 173.756 176.000 0.280 0.000 0.915 7 Q CA -1.712 54.191 55.803 0.167 0.000 0.915 7 Q CB 1.535 30.311 28.738 0.062 0.000 1.204 7 Q HN 0.228 nan 8.270 nan 0.000 0.421 8 P HA 0.279 nan 4.420 nan 0.000 0.281 8 P C -2.555 174.741 177.300 -0.008 0.000 1.249 8 P CA -1.193 61.934 63.100 0.044 0.000 0.810 8 P CB 0.645 32.209 31.700 -0.226 0.000 1.008 9 P HA 0.205 nan 4.420 nan 0.000 0.278 9 P C -1.571 175.712 177.300 -0.028 0.000 1.266 9 P CA -0.086 63.022 63.100 0.013 0.000 0.807 9 P CB 0.642 32.315 31.700 -0.046 0.000 1.094 10 Y N 0.071 120.277 120.300 -0.158 0.000 2.294 10 Y HA 0.152 4.690 4.550 -0.019 0.000 0.329 10 Y C -0.482 175.118 175.900 -0.500 0.000 1.135 10 Y CA -1.011 56.779 58.100 -0.517 0.000 1.213 10 Y CB 0.620 38.472 38.460 -1.013 0.000 1.141 10 Y HN 0.293 nan 8.280 nan 0.000 0.446 11 D N 4.722 124.954 120.400 -0.281 0.000 2.489 11 D HA -0.055 4.573 4.640 -0.019 0.000 0.237 11 D C 0.503 176.814 176.300 0.018 0.000 1.212 11 D CA 0.330 54.282 54.000 -0.080 0.000 1.058 11 D CB 0.169 40.887 40.800 -0.137 0.000 1.098 11 D HN 0.762 nan 8.370 nan 0.000 0.509 12 W N 1.585 123.003 121.300 0.197 0.000 2.363 12 W HA -0.152 4.497 4.660 -0.018 0.000 0.296 12 W C 2.695 179.288 176.519 0.122 0.000 1.212 12 W CA 0.198 57.611 57.345 0.113 0.000 1.260 12 W CB -0.176 29.242 29.460 -0.071 0.000 1.131 12 W HN 0.284 nan 8.180 nan 0.000 0.530 13 S N -0.705 115.187 115.700 0.320 0.000 2.359 13 S HA -0.268 4.190 4.470 -0.019 0.000 0.224 13 S C 1.309 176.038 174.600 0.215 0.000 1.035 13 S CA 1.675 60.016 58.200 0.235 0.000 1.018 13 S CB -0.839 62.479 63.200 0.197 0.000 0.876 13 S HN 0.489 nan 8.310 nan 0.000 0.448 14 W N 1.746 123.066 121.300 0.032 0.000 2.354 14 W HA -0.171 4.478 4.660 -0.019 0.000 0.315 14 W C 2.298 178.813 176.519 -0.007 0.000 1.206 14 W CA 1.832 59.163 57.345 -0.022 0.000 1.290 14 W CB -0.574 28.806 29.460 -0.133 0.000 1.152 14 W HN 0.262 nan 8.180 nan 0.000 0.489 15 M N 0.760 120.484 119.600 0.205 0.000 2.115 15 M HA -0.232 4.236 4.480 -0.019 0.000 0.258 15 M C 2.068 178.393 176.300 0.041 0.000 1.071 15 M CA 2.158 57.480 55.300 0.037 0.000 1.100 15 M CB -1.325 31.365 32.600 0.151 0.000 1.292 15 M HN 0.162 nan 8.290 nan 0.000 0.415 16 L N -0.649 120.689 121.223 0.191 0.000 2.127 16 L HA -0.129 4.200 4.340 -0.019 0.000 0.211 16 L C 2.460 179.382 176.870 0.087 0.000 1.089 16 L CA 1.190 56.149 54.840 0.198 0.000 0.757 16 L CB -1.568 40.626 42.059 0.224 0.000 0.899 16 L HN 0.618 nan 8.230 nan 0.000 0.434 17 G N -0.393 108.414 108.800 0.012 0.000 2.408 17 G HA2 -0.313 3.635 3.960 -0.019 0.000 0.217 17 G HA3 -0.313 3.635 3.960 -0.019 0.000 0.217 17 G C 1.456 176.282 174.900 -0.124 0.000 1.150 17 G CA 0.459 45.528 45.100 -0.051 0.000 0.776 17 G HN 0.308 nan 8.290 nan 0.000 0.542 18 F N 1.154 120.831 119.950 -0.455 0.000 2.113 18 F HA 0.121 4.637 4.527 -0.017 0.000 0.297 18 F C 2.416 178.067 175.800 -0.248 0.000 1.103 18 F CA 0.992 58.691 58.000 -0.501 0.000 1.248 18 F CB -0.212 38.203 39.000 -0.975 0.000 0.999 18 F HN 0.028 nan 8.300 nan 0.000 0.475 19 L N -0.013 121.305 121.223 0.158 0.000 2.017 19 L HA -0.192 4.136 4.340 -0.019 0.000 0.208 19 L C 2.846 179.758 176.870 0.070 0.000 1.073 19 L CA 1.185 56.115 54.840 0.150 0.000 0.745 19 L CB -1.341 40.818 42.059 0.167 0.000 0.894 19 L HN 0.253 nan 8.230 nan 0.000 0.432 20 A N 0.349 123.202 122.820 0.055 0.000 1.873 20 A HA -0.271 4.038 4.320 -0.019 0.000 0.218 20 A C 2.525 180.082 177.584 -0.046 0.000 1.193 20 A CA 2.090 54.139 52.037 0.020 0.000 0.629 20 A CB -0.948 18.058 19.000 0.010 0.000 0.826 20 A HN 0.421 nan 8.150 nan 0.000 0.447 21 A N -0.587 122.166 122.820 -0.112 0.000 2.032 21 A HA -0.176 4.133 4.320 -0.019 0.000 0.221 21 A C 2.065 179.552 177.584 -0.162 0.000 1.165 21 A CA 1.701 53.645 52.037 -0.154 0.000 0.645 21 A CB -0.371 18.492 19.000 -0.227 0.000 0.807 21 A HN 0.604 nan 8.150 nan 0.000 0.453 22 R N -0.804 119.596 120.500 -0.167 0.000 2.432 22 R HA 0.393 4.721 4.340 -0.019 0.000 0.260 22 R C 0.422 176.707 176.300 -0.025 0.000 0.935 22 R CA 0.305 56.333 56.100 -0.120 0.000 1.080 22 R CB 0.190 30.385 30.300 -0.175 0.000 1.155 22 R HN 0.351 nan 8.270 nan 0.000 0.531 23 A N 1.514 124.331 122.820 -0.006 0.000 2.545 23 A HA 0.152 4.461 4.320 -0.019 0.000 0.253 23 A C 0.369 177.969 177.584 0.026 0.000 1.074 23 A CA 0.042 52.100 52.037 0.035 0.000 0.760 23 A CB 0.234 19.248 19.000 0.023 0.000 1.005 23 A HN 0.046 nan 8.150 nan 0.000 0.506 24 V N 3.787 123.736 119.914 0.058 0.000 2.461 24 V HA 0.211 4.320 4.120 -0.019 0.000 0.275 24 V C 1.075 177.191 176.094 0.036 0.000 1.047 24 V CA -0.109 62.231 62.300 0.066 0.000 0.955 24 V CB 1.361 33.267 31.823 0.139 0.000 0.988 24 V HN 0.992 nan 8.190 nan 0.000 0.471 25 S N 3.776 119.479 115.700 0.005 0.000 2.562 25 S HA 0.227 4.685 4.470 -0.019 0.000 0.281 25 S C 1.171 175.745 174.600 -0.044 0.000 1.333 25 S CA 0.674 58.853 58.200 -0.034 0.000 1.052 25 S CB 0.307 63.483 63.200 -0.041 0.000 0.884 25 S HN 1.100 nan 8.310 nan 0.000 0.506 26 S N 1.514 117.146 115.700 -0.114 0.000 2.524 26 S HA -0.163 4.295 4.470 -0.019 0.000 0.254 26 S C 0.881 175.446 174.600 -0.059 0.000 1.258 26 S CA 1.170 59.282 58.200 -0.147 0.000 1.448 26 S CB -1.424 61.733 63.200 -0.071 0.000 1.806 26 S HN 0.623 nan 8.310 nan 0.000 0.630 27 V N 1.264 121.201 119.914 0.038 0.000 2.690 27 V HA 0.226 4.334 4.120 -0.019 0.000 0.240 27 V C 0.757 176.984 176.094 0.221 0.000 1.078 27 V CA 1.423 63.832 62.300 0.182 0.000 1.102 27 V CB 0.190 32.143 31.823 0.217 0.000 0.800 27 V HN 0.711 nan 8.190 nan 0.000 0.479 28 E N -0.430 119.830 120.200 0.100 0.000 2.416 28 E HA 0.590 4.928 4.350 -0.019 0.000 0.273 28 E C -1.550 175.011 176.600 -0.064 0.000 0.935 28 E CA -0.625 55.783 56.400 0.014 0.000 0.784 28 E CB 2.370 32.046 29.700 -0.039 0.000 1.301 28 E HN 0.105 nan 8.360 nan 0.000 0.454 29 T N 0.448 114.895 114.554 -0.178 0.000 2.886 29 T HA 0.503 4.842 4.350 -0.019 0.000 0.292 29 T C -0.947 173.563 174.700 -0.318 0.000 1.012 29 T CA -0.689 61.307 62.100 -0.173 0.000 0.982 29 T CB 1.620 70.448 68.868 -0.067 0.000 1.018 29 T HN 0.363 nan 8.240 nan 0.000 0.451 30 V N 1.542 121.324 119.914 -0.220 0.000 2.569 30 V HA 0.857 4.965 4.120 -0.019 0.000 0.301 30 V C -0.237 175.733 176.094 -0.207 0.000 1.044 30 V CA -0.834 61.355 62.300 -0.185 0.000 0.874 30 V CB 1.352 33.198 31.823 0.039 0.000 1.002 30 V HN 1.190 nan 8.190 nan 0.000 0.424 31 A N 2.287 124.905 122.820 -0.336 0.000 2.384 31 A HA 0.726 5.035 4.320 -0.019 0.000 0.312 31 A C 0.619 178.200 177.584 -0.005 0.000 1.113 31 A CA -0.483 51.477 52.037 -0.128 0.000 0.779 31 A CB 1.145 20.130 19.000 -0.026 0.000 1.307 31 A HN 0.710 nan 8.150 nan 0.000 0.436 32 D N 0.772 121.207 120.400 0.058 0.000 2.191 32 D HA -0.192 4.436 4.640 -0.019 0.000 0.195 32 D C 1.961 178.318 176.300 0.095 0.000 1.003 32 D CA 2.505 56.553 54.000 0.080 0.000 0.867 32 D CB -0.038 40.810 40.800 0.080 0.000 0.926 32 D HN 0.593 nan 8.370 nan 0.000 0.450 33 S N -1.732 114.053 115.700 0.143 0.000 2.511 33 S HA 0.140 4.598 4.470 -0.019 0.000 0.214 33 S C 0.305 175.035 174.600 0.218 0.000 0.997 33 S CA -0.392 57.899 58.200 0.151 0.000 0.908 33 S CB 0.039 63.328 63.200 0.149 0.000 0.803 33 S HN 0.390 nan 8.310 nan 0.000 0.504 34 Y N -1.544 118.764 120.300 0.012 0.000 2.725 34 Y HA 0.726 5.265 4.550 -0.019 0.000 0.333 34 Y C -1.737 174.252 175.900 0.149 0.000 1.242 34 Y CA -2.784 55.332 58.100 0.026 0.000 1.059 34 Y CB 0.468 38.931 38.460 0.005 0.000 1.306 34 Y HN 0.042 nan 8.280 nan 0.000 0.454 35 Y N 1.481 121.746 120.300 -0.059 0.000 2.354 35 Y HA 0.867 5.406 4.550 -0.018 0.000 0.330 35 Y C -1.510 174.459 175.900 0.115 0.000 1.011 35 Y CA -0.889 57.200 58.100 -0.018 0.000 1.099 35 Y CB 1.589 40.204 38.460 0.257 0.000 1.179 35 Y HN 1.088 nan 8.280 nan 0.000 0.442 36 A N 7.304 129.840 122.820 -0.473 0.000 2.398 36 A HA 0.884 5.193 4.320 -0.019 0.000 0.301 36 A C -1.334 176.035 177.584 -0.359 0.000 1.041 36 A CA -0.907 50.990 52.037 -0.233 0.000 0.711 36 A CB 1.320 20.350 19.000 0.050 0.000 1.240 36 A HN 0.920 nan 8.150 nan 0.000 0.420 37 R N 0.331 120.683 120.500 -0.247 0.000 2.817 37 R HA 0.787 5.116 4.340 -0.019 0.000 0.268 37 R C -0.349 175.876 176.300 -0.125 0.000 1.027 37 R CA -0.199 55.849 56.100 -0.088 0.000 0.928 37 R CB 1.151 31.441 30.300 -0.017 0.000 1.228 37 R HN 0.760 nan 8.270 nan 0.000 0.469 38 S N 0.595 116.311 115.700 0.028 0.000 2.603 38 S HA 0.538 4.996 4.470 -0.019 0.000 0.268 38 S C -0.257 174.387 174.600 0.073 0.000 1.317 38 S CA -0.678 57.534 58.200 0.020 0.000 1.012 38 S CB 0.911 64.232 63.200 0.202 0.000 0.926 38 S HN 0.478 nan 8.310 nan 0.000 0.539 39 L N 1.038 122.304 121.223 0.072 0.000 2.543 39 L HA 0.686 5.015 4.340 -0.019 0.000 0.265 39 L C -0.664 176.277 176.870 0.118 0.000 0.945 39 L CA -0.138 54.760 54.840 0.098 0.000 0.869 39 L CB 1.686 43.790 42.059 0.075 0.000 1.294 39 L HN 1.086 nan 8.230 nan 0.000 0.405 40 A N 3.832 126.736 122.820 0.139 0.000 2.337 40 A HA 0.884 5.192 4.320 -0.019 0.000 0.329 40 A C -1.160 176.513 177.584 0.148 0.000 1.146 40 A CA -0.502 51.625 52.037 0.149 0.000 0.800 40 A CB 1.742 20.834 19.000 0.155 0.000 1.220 40 A HN 0.499 nan 8.150 nan 0.000 0.472 41 V N 2.823 122.840 119.914 0.171 0.000 2.564 41 V HA 0.571 4.679 4.120 -0.019 0.000 0.259 41 V C 0.817 177.039 176.094 0.212 0.000 0.936 41 V CA 0.437 62.840 62.300 0.172 0.000 0.867 41 V CB -0.338 31.579 31.823 0.158 0.000 1.076 41 V HN 2.203 nan 8.190 nan 0.000 0.476 42 G N 3.123 112.007 108.800 0.141 0.000 2.509 42 G HA2 -0.200 3.748 3.960 -0.019 0.000 0.259 42 G HA3 -0.200 3.748 3.960 -0.019 0.000 0.259 42 G C 0.256 175.172 174.900 0.026 0.000 1.169 42 G CA 0.225 45.380 45.100 0.090 0.000 0.953 42 G HN 0.495 nan 8.290 nan 0.000 0.563 43 E N 1.020 121.144 120.200 -0.126 0.000 2.320 43 E HA 0.276 4.614 4.350 -0.019 0.000 0.189 43 E C -0.625 175.732 176.600 -0.404 0.000 1.100 43 E CA 0.361 56.608 56.400 -0.254 0.000 1.009 43 E CB -0.105 29.400 29.700 -0.326 0.000 1.145 43 E HN 0.386 nan 8.360 nan 0.000 0.454 44 Y N 0.180 120.514 120.300 0.056 0.000 2.332 44 Y HA 0.385 4.924 4.550 -0.019 0.000 0.326 44 Y C 0.462 176.403 175.900 0.068 0.000 0.978 44 Y CA -0.685 57.450 58.100 0.058 0.000 1.205 44 Y CB 1.208 39.699 38.460 0.052 0.000 1.131 44 Y HN -0.216 nan 8.280 nan 0.000 0.462 45 R N 1.435 122.060 120.500 0.210 0.000 2.803 45 R HA 0.905 5.234 4.340 -0.019 0.000 0.276 45 R C -0.153 176.244 176.300 0.162 0.000 0.978 45 R CA -1.047 55.152 56.100 0.166 0.000 0.939 45 R CB 2.417 32.800 30.300 0.139 0.000 1.179 45 R HN 0.849 nan 8.270 nan 0.000 0.472 46 G N -0.019 108.855 108.800 0.124 0.000 2.494 46 G HA2 0.412 4.360 3.960 -0.019 0.000 0.308 46 G HA3 0.412 4.360 3.960 -0.019 0.000 0.308 46 G C -1.845 173.034 174.900 -0.035 0.000 1.263 46 G CA -0.450 44.708 45.100 0.097 0.000 0.840 46 G HN 0.326 nan 8.290 nan 0.000 0.479 47 V N 0.325 120.132 119.914 -0.178 0.000 2.531 47 V HA 0.581 4.690 4.120 -0.019 0.000 0.301 47 V C -0.136 175.823 176.094 -0.224 0.000 1.034 47 V CA -0.646 61.432 62.300 -0.370 0.000 0.865 47 V CB 1.432 32.766 31.823 -0.814 0.000 0.995 47 V HN 0.643 nan 8.190 nan 0.000 0.424 48 V N 3.838 123.676 119.914 -0.126 0.000 2.567 48 V HA 0.620 4.728 4.120 -0.019 0.000 0.289 48 V C 0.273 176.376 176.094 0.015 0.000 1.049 48 V CA -0.121 62.178 62.300 -0.002 0.000 0.969 48 V CB 1.948 33.826 31.823 0.091 0.000 0.995 48 V HN 0.976 nan 8.190 nan 0.000 0.471 49 T N 3.294 117.896 114.554 0.080 0.000 2.928 49 T HA 0.722 5.061 4.350 -0.019 0.000 0.296 49 T C -0.455 174.364 174.700 0.198 0.000 1.000 49 T CA -0.372 61.809 62.100 0.135 0.000 0.989 49 T CB 1.670 70.580 68.868 0.070 0.000 1.005 49 T HN 0.948 nan 8.240 nan 0.000 0.442 50 A N 3.499 126.483 122.820 0.273 0.000 2.330 50 A HA 0.874 5.182 4.320 -0.019 0.000 0.313 50 A C -0.698 176.934 177.584 0.080 0.000 1.124 50 A CA -0.759 51.383 52.037 0.175 0.000 0.774 50 A CB 0.540 19.661 19.000 0.202 0.000 1.198 50 A HN 0.871 nan 8.150 nan 0.000 0.465 51 I N 4.364 124.931 120.570 -0.004 0.000 2.439 51 I HA 0.324 4.482 4.170 -0.019 0.000 0.283 51 I C -2.476 173.518 176.117 -0.203 0.000 1.023 51 I CA -2.060 59.205 61.300 -0.058 0.000 1.100 51 I CB 2.597 40.614 38.000 0.028 0.000 1.238 51 I HN 0.437 nan 8.210 nan 0.000 0.445 52 P HA 0.080 nan 4.420 nan 0.000 0.282 52 P C -1.012 176.117 177.300 -0.286 0.000 1.262 52 P CA -0.062 62.602 63.100 -0.726 0.000 0.773 52 P CB 1.459 31.863 31.700 -2.161 0.000 0.879 53 D N 4.609 124.985 120.400 -0.041 0.000 2.485 53 D HA 0.087 4.715 4.640 -0.019 0.000 0.221 53 D C 1.412 177.773 176.300 0.102 0.000 1.112 53 D CA -0.620 53.399 54.000 0.032 0.000 0.911 53 D CB 0.170 41.006 40.800 0.060 0.000 1.019 53 D HN 0.025 nan 8.370 nan 0.000 0.516 54 I N 2.616 123.294 120.570 0.179 0.000 2.248 54 I HA -0.278 3.880 4.170 -0.019 0.000 0.248 54 I C 2.205 178.440 176.117 0.196 0.000 1.107 54 I CA 0.999 62.498 61.300 0.332 0.000 1.373 54 I CB -1.338 36.826 38.000 0.274 0.000 1.055 54 I HN 0.416 nan 8.210 nan 0.000 0.418 55 A N 0.881 123.727 122.820 0.043 0.000 1.845 55 A HA -0.181 4.128 4.320 -0.019 0.000 0.215 55 A C 2.298 179.726 177.584 -0.260 0.000 1.195 55 A CA 1.272 53.264 52.037 -0.075 0.000 0.616 55 A CB -0.459 18.510 19.000 -0.052 0.000 0.832 55 A HN 0.243 nan 8.150 nan 0.000 0.443 56 R N -1.023 119.350 120.500 -0.212 0.000 2.280 56 R HA -0.021 4.307 4.340 -0.019 0.000 0.207 56 R C -0.372 175.690 176.300 -0.396 0.000 1.043 56 R CA 0.794 56.726 56.100 -0.279 0.000 1.006 56 R CB -1.035 29.169 30.300 -0.161 0.000 0.885 56 R HN 0.845 nan 8.270 nan 0.000 0.467 57 H N -0.348 118.402 119.070 -0.534 0.000 2.819 57 H HA -0.127 4.418 4.556 -0.019 0.000 0.323 57 H C -0.700 173.779 175.328 -1.415 0.000 1.243 57 H CA 0.496 55.864 56.048 -1.133 0.000 1.163 57 H CB -1.241 28.096 29.762 -0.708 0.000 1.493 57 H HN 0.114 nan 8.280 nan 0.000 0.434 58 T N 0.864 114.727 114.554 -1.152 0.000 2.894 58 T HA 0.468 4.807 4.350 -0.019 0.000 0.309 58 T C -0.753 173.825 174.700 -0.204 0.000 1.208 58 T CA -0.857 60.879 62.100 -0.607 0.000 1.016 58 T CB 2.422 71.007 68.868 -0.472 0.000 1.192 58 T HN 0.166 nan 8.240 nan 0.000 0.491 59 L N 3.149 124.364 121.223 -0.013 0.000 2.305 59 L HA 0.474 4.803 4.340 -0.019 0.000 0.284 59 L C -0.728 176.025 176.870 -0.194 0.000 1.013 59 L CA -0.347 54.469 54.840 -0.041 0.000 0.819 59 L CB 0.563 42.668 42.059 0.077 0.000 1.227 59 L HN 0.640 nan 8.230 nan 0.000 0.417 60 H N 6.364 125.428 119.070 -0.010 0.000 2.562 60 H HA 0.391 4.936 4.556 -0.018 0.000 0.314 60 H C -0.531 174.825 175.328 0.047 0.000 1.079 60 H CA -0.328 55.728 56.048 0.013 0.000 1.349 60 H CB 1.436 31.183 29.762 -0.026 0.000 1.432 60 H HN 0.383 nan 8.280 nan 0.000 0.479 61 I N 3.573 124.274 120.570 0.219 0.000 2.355 61 I HA 0.086 4.244 4.170 -0.019 0.000 0.288 61 I C 0.474 176.737 176.117 0.244 0.000 0.999 61 I CA -0.564 60.869 61.300 0.222 0.000 1.163 61 I CB 1.039 39.179 38.000 0.233 0.000 1.316 61 I HN 0.534 nan 8.210 nan 0.000 0.454 62 N N 7.142 125.942 118.700 0.168 0.000 2.417 62 N HA 0.664 5.392 4.740 -0.019 0.000 0.300 62 N C -1.530 174.053 175.510 0.121 0.000 1.102 62 N CA -0.401 52.724 53.050 0.125 0.000 0.886 62 N CB 1.502 40.013 38.487 0.040 0.000 1.203 62 N HN 0.471 nan 8.380 nan 0.000 0.496 63 L N 1.796 123.099 121.223 0.134 0.000 2.409 63 L HA 0.438 4.767 4.340 -0.019 0.000 0.272 63 L C 0.154 177.064 176.870 0.066 0.000 0.980 63 L CA -1.066 53.833 54.840 0.099 0.000 0.826 63 L CB 1.831 43.982 42.059 0.153 0.000 1.268 63 L HN 0.706 nan 8.230 nan 0.000 0.407 64 S N 1.573 117.283 115.700 0.018 0.000 2.576 64 S HA 0.202 4.661 4.470 -0.019 0.000 0.272 64 S C 1.364 176.042 174.600 0.130 0.000 1.352 64 S CA 0.094 58.343 58.200 0.081 0.000 1.021 64 S CB 1.530 64.782 63.200 0.086 0.000 0.887 64 S HN 0.747 nan 8.310 nan 0.000 0.542 65 A N 2.736 125.651 122.820 0.158 0.000 1.997 65 A HA -0.008 4.301 4.320 -0.019 0.000 0.221 65 A C 2.212 179.874 177.584 0.130 0.000 1.172 65 A CA 2.004 54.117 52.037 0.127 0.000 0.645 65 A CB -1.829 17.241 19.000 0.115 0.000 0.813 65 A HN 1.264 nan 8.150 nan 0.000 0.454 66 G N -0.664 108.232 108.800 0.159 0.000 2.448 66 G HA2 -0.047 3.902 3.960 -0.019 0.000 0.219 66 G HA3 -0.047 3.902 3.960 -0.019 0.000 0.219 66 G C 1.312 176.322 174.900 0.183 0.000 1.127 66 G CA 0.992 46.201 45.100 0.182 0.000 0.766 66 G HN 0.491 nan 8.290 nan 0.000 0.552 67 L N 0.341 121.633 121.223 0.114 0.000 2.607 67 L HA 0.209 4.538 4.340 -0.019 0.000 0.228 67 L C 2.066 178.910 176.870 -0.043 0.000 1.123 67 L CA -0.077 54.789 54.840 0.044 0.000 0.890 67 L CB 0.156 42.246 42.059 0.051 0.000 1.103 67 L HN 0.023 nan 8.230 nan 0.000 0.468 68 E N 0.668 120.867 120.200 -0.001 0.000 2.267 68 E HA -0.172 4.166 4.350 -0.019 0.000 0.197 68 E C -0.541 176.005 176.600 -0.090 0.000 0.998 68 E CA 1.096 57.498 56.400 0.002 0.000 0.830 68 E CB -0.904 28.831 29.700 0.058 0.000 0.751 68 E HN 0.494 nan 8.360 nan 0.000 0.491 69 P HA -0.035 nan 4.420 nan 0.000 0.235 69 P C 0.909 177.992 177.300 -0.361 0.000 1.177 69 P CA 0.636 63.537 63.100 -0.331 0.000 0.785 69 P CB 0.264 31.624 31.700 -0.566 0.000 0.885 70 V N -5.029 114.661 119.914 -0.373 0.000 2.988 70 V HA 0.553 4.661 4.120 -0.019 0.000 0.356 70 V C 1.676 177.675 176.094 -0.157 0.000 1.380 70 V CA 0.019 62.175 62.300 -0.239 0.000 1.184 70 V CB -0.606 31.088 31.823 -0.216 0.000 1.204 70 V HN -0.076 nan 8.190 nan 0.000 0.530 71 A N 1.838 124.560 122.820 -0.164 0.000 1.881 71 A HA -0.180 4.128 4.320 -0.019 0.000 0.219 71 A C 2.488 179.911 177.584 -0.268 0.000 1.215 71 A CA 3.121 55.026 52.037 -0.221 0.000 0.648 71 A CB -1.022 17.837 19.000 -0.235 0.000 0.832 71 A HN 1.159 nan 8.150 nan 0.000 0.455 72 A N -0.952 121.742 122.820 -0.210 0.000 1.883 72 A HA -0.236 4.073 4.320 -0.019 0.000 0.217 72 A C 2.044 179.565 177.584 -0.104 0.000 1.186 72 A CA 1.978 53.917 52.037 -0.163 0.000 0.624 72 A CB -0.659 18.283 19.000 -0.098 0.000 0.822 72 A HN 0.688 nan 8.150 nan 0.000 0.444 73 E N -0.884 119.272 120.200 -0.074 0.000 2.265 73 E HA -0.181 4.157 4.350 -0.019 0.000 0.196 73 E C 1.779 178.363 176.600 -0.027 0.000 0.996 73 E CA 1.179 57.558 56.400 -0.035 0.000 0.832 73 E CB -0.266 29.425 29.700 -0.014 0.000 0.756 73 E HN 0.692 nan 8.360 nan 0.000 0.491 74 C N 0.062 119.331 119.300 -0.051 0.000 2.450 74 C HA 0.004 4.452 4.460 -0.019 0.000 0.279 74 C C 2.428 177.409 174.990 -0.015 0.000 1.335 74 C CA 0.093 59.097 59.018 -0.024 0.000 1.749 74 C CB -0.767 26.951 27.740 -0.036 0.000 1.963 74 C HN 0.452 nan 8.230 nan 0.000 0.501 75 L N 1.131 122.316 121.223 -0.064 0.000 2.044 75 L HA -0.079 4.249 4.340 -0.019 0.000 0.205 75 L C 2.948 179.829 176.870 0.019 0.000 1.075 75 L CA 1.526 56.348 54.840 -0.030 0.000 0.747 75 L CB -0.919 41.081 42.059 -0.100 0.000 0.903 75 L HN 0.283 nan 8.230 nan 0.000 0.435 76 A N 0.346 123.166 122.820 -0.000 0.000 1.948 76 A HA -0.251 4.057 4.320 -0.019 0.000 0.220 76 A C 2.320 179.918 177.584 0.024 0.000 1.177 76 A CA 1.885 53.932 52.037 0.016 0.000 0.636 76 A CB -0.379 18.624 19.000 0.005 0.000 0.815 76 A HN 0.335 nan 8.150 nan 0.000 0.449 77 K N -1.181 119.231 120.400 0.020 0.000 2.002 77 K HA -0.084 4.225 4.320 -0.019 0.000 0.209 77 K C 2.136 178.742 176.600 0.010 0.000 1.048 77 K CA 1.520 57.815 56.287 0.013 0.000 0.930 77 K CB -0.281 32.231 32.500 0.020 0.000 0.714 77 K HN 0.333 nan 8.250 nan 0.000 0.438 78 M N 1.154 120.790 119.600 0.060 0.000 2.149 78 M HA -0.167 4.302 4.480 -0.019 0.000 0.261 78 M C 2.454 178.855 176.300 0.169 0.000 1.064 78 M CA 1.850 57.227 55.300 0.129 0.000 1.102 78 M CB -1.280 31.472 32.600 0.253 0.000 1.369 78 M HN 0.189 nan 8.290 nan 0.000 0.408 79 S N 0.024 115.811 115.700 0.145 0.000 2.382 79 S HA -0.133 4.326 4.470 -0.019 0.000 0.228 79 S C 2.024 176.682 174.600 0.097 0.000 1.027 79 S CA 0.971 59.265 58.200 0.157 0.000 0.991 79 S CB -0.487 62.782 63.200 0.115 0.000 0.823 79 S HN 0.487 nan 8.310 nan 0.000 0.469 80 R N 0.387 120.902 120.500 0.024 0.000 2.073 80 R HA 0.150 4.478 4.340 -0.019 0.000 0.229 80 R C 2.456 178.694 176.300 -0.104 0.000 1.120 80 R CA 1.159 57.243 56.100 -0.027 0.000 0.967 80 R CB -0.682 29.596 30.300 -0.038 0.000 0.862 80 R HN 0.438 nan 8.270 nan 0.000 0.436 81 L N 0.143 121.250 121.223 -0.194 0.000 2.079 81 L HA -0.102 4.227 4.340 -0.019 0.000 0.210 81 L C 1.087 177.656 176.870 -0.501 0.000 1.081 81 L CA 1.819 56.404 54.840 -0.425 0.000 0.752 81 L CB -0.182 41.490 42.059 -0.645 0.000 0.896 81 L HN -0.003 nan 8.230 nan 0.000 0.433 82 F N -0.105 119.828 119.950 -0.028 0.000 2.639 82 F HA 0.233 4.748 4.527 -0.020 0.000 0.300 82 F C 0.981 176.801 175.800 0.033 0.000 1.109 82 F CA -0.334 57.672 58.000 0.011 0.000 1.335 82 F CB -0.784 38.278 39.000 0.102 0.000 1.014 82 F HN 0.097 nan 8.300 nan 0.000 0.537 83 D N 0.737 121.197 120.400 0.100 0.000 2.782 83 D HA -0.243 4.386 4.640 -0.019 0.000 0.231 83 D C 1.255 177.623 176.300 0.113 0.000 1.163 83 D CA 0.507 54.540 54.000 0.054 0.000 0.680 83 D CB -0.985 39.795 40.800 -0.035 0.000 1.062 83 D HN 0.356 nan 8.370 nan 0.000 0.425 84 L N -0.557 120.792 121.223 0.210 0.000 2.261 84 L HA -0.248 4.080 4.340 -0.019 0.000 0.216 84 L C 2.598 179.576 176.870 0.180 0.000 1.114 84 L CA 1.710 56.707 54.840 0.262 0.000 0.777 84 L CB -0.495 41.739 42.059 0.292 0.000 0.910 84 L HN 0.304 nan 8.230 nan 0.000 0.440 85 Q N -0.395 119.473 119.800 0.114 0.000 2.297 85 Q HA -0.082 4.246 4.340 -0.019 0.000 0.204 85 Q C 1.253 177.274 176.000 0.036 0.000 0.962 85 Q CA 0.535 56.384 55.803 0.077 0.000 0.879 85 Q CB -1.099 27.678 28.738 0.064 0.000 0.947 85 Q HN 0.389 nan 8.270 nan 0.000 0.462 86 C N 2.639 121.942 119.300 0.005 0.000 2.590 86 C HA 0.150 4.598 4.460 -0.019 0.000 0.411 86 C C 0.208 175.115 174.990 -0.139 0.000 1.420 86 C CA -0.204 58.755 59.018 -0.099 0.000 1.643 86 C CB -1.465 26.178 27.740 -0.162 0.000 2.528 86 C HN 0.653 nan 8.230 nan 0.000 0.606 87 N N 7.012 125.592 118.700 -0.199 0.000 2.678 87 N HA 0.347 5.075 4.740 -0.019 0.000 0.231 87 N C -0.927 174.406 175.510 -0.294 0.000 1.038 87 N CA -1.809 51.133 53.050 -0.181 0.000 0.932 87 N CB 0.962 39.372 38.487 -0.129 0.000 1.176 87 N HN 0.529 nan 8.380 nan 0.000 0.511 88 P HA -0.241 nan 4.420 nan 0.000 0.219 88 P C 0.504 177.631 177.300 -0.290 0.000 1.144 88 P CA 1.386 64.272 63.100 -0.356 0.000 0.806 88 P CB 0.427 31.950 31.700 -0.295 0.000 0.771 89 Q N -0.622 119.053 119.800 -0.208 0.000 2.123 89 Q HA -0.047 4.282 4.340 -0.019 0.000 0.199 89 Q C 2.491 178.388 176.000 -0.173 0.000 0.966 89 Q CA 0.952 56.663 55.803 -0.155 0.000 0.845 89 Q CB -0.394 28.285 28.738 -0.098 0.000 0.907 89 Q HN 0.301 nan 8.270 nan 0.000 0.439 90 I N -0.021 120.422 120.570 -0.212 0.000 2.113 90 I HA -0.278 3.881 4.170 -0.019 0.000 0.238 90 I C 2.217 178.130 176.117 -0.340 0.000 1.070 90 I CA 0.980 62.159 61.300 -0.202 0.000 1.332 90 I CB -0.326 37.551 38.000 -0.204 0.000 1.044 90 I HN 0.040 nan 8.210 nan 0.000 0.402 91 V N 1.338 120.856 119.914 -0.660 0.000 2.220 91 V HA -0.316 3.792 4.120 -0.019 0.000 0.246 91 V C 2.198 178.055 176.094 -0.395 0.000 1.049 91 V CA 2.237 64.045 62.300 -0.821 0.000 1.003 91 V CB -0.973 30.193 31.823 -1.094 0.000 0.634 91 V HN 0.443 nan 8.190 nan 0.000 0.444 92 N N 1.066 119.556 118.700 -0.351 0.000 2.094 92 N HA -0.150 4.578 4.740 -0.019 0.000 0.191 92 N C 1.802 177.231 175.510 -0.135 0.000 1.023 92 N CA 1.778 54.688 53.050 -0.234 0.000 0.857 92 N CB -0.904 37.454 38.487 -0.215 0.000 1.013 92 N HN 0.556 nan 8.380 nan 0.000 0.426 93 G N -0.677 108.055 108.800 -0.115 0.000 2.653 93 G HA2 0.080 4.028 3.960 -0.019 0.000 0.212 93 G HA3 0.080 4.028 3.960 -0.019 0.000 0.212 93 G C 1.203 176.104 174.900 0.003 0.000 1.138 93 G CA 0.976 46.047 45.100 -0.050 0.000 0.782 93 G HN 0.493 nan 8.290 nan 0.000 0.535 94 A N -0.593 122.242 122.820 0.025 0.000 2.066 94 A HA 0.424 4.732 4.320 -0.019 0.000 0.198 94 A C 1.861 179.543 177.584 0.162 0.000 1.405 94 A CA -0.139 51.975 52.037 0.130 0.000 0.973 94 A CB 0.005 19.166 19.000 0.268 0.000 1.026 94 A HN 0.216 nan 8.150 nan 0.000 0.474 95 L N 0.046 121.326 121.223 0.094 0.000 2.551 95 L HA 0.124 4.452 4.340 -0.019 0.000 0.228 95 L C 1.591 178.493 176.870 0.054 0.000 1.153 95 L CA 0.623 55.506 54.840 0.072 0.000 0.851 95 L CB -0.590 41.395 42.059 -0.124 0.000 0.959 95 L HN 0.661 nan 8.230 nan 0.000 0.451 96 G N 1.225 110.051 108.800 0.043 0.000 2.564 96 G HA2 -0.431 3.517 3.960 -0.019 0.000 0.273 96 G HA3 -0.431 3.517 3.960 -0.019 0.000 0.273 96 G C 0.706 175.604 174.900 -0.003 0.000 1.242 96 G CA 0.512 45.640 45.100 0.046 0.000 0.951 96 G HN 0.564 nan 8.290 nan 0.000 0.564 97 R N -0.102 120.422 120.500 0.040 0.000 2.241 97 R HA 0.131 4.460 4.340 -0.019 0.000 0.224 97 R C 2.533 178.831 176.300 -0.005 0.000 1.101 97 R CA 1.815 57.930 56.100 0.025 0.000 0.995 97 R CB -0.322 30.020 30.300 0.070 0.000 0.870 97 R HN 0.635 nan 8.270 nan 0.000 0.463 98 L N 1.107 122.319 121.223 -0.018 0.000 2.081 98 L HA -0.052 4.276 4.340 -0.019 0.000 0.212 98 L C 1.501 178.134 176.870 -0.395 0.000 1.080 98 L CA 2.293 57.054 54.840 -0.132 0.000 0.754 98 L CB -0.621 41.266 42.059 -0.286 0.000 0.893 98 L HN 0.428 nan 8.230 nan 0.000 0.433 99 G N -2.797 105.662 108.800 -0.567 0.000 4.432 99 G HA2 0.422 4.371 3.960 -0.019 0.000 0.294 99 G HA3 0.422 4.371 3.960 -0.019 0.000 0.294 99 G C 1.010 175.758 174.900 -0.255 0.000 1.141 99 G CA 0.303 44.951 45.100 -0.753 0.000 0.895 99 G HN 0.483 nan 8.290 nan 0.000 0.548 100 A N 0.427 123.159 122.820 -0.147 0.000 1.968 100 A HA 0.411 4.719 4.320 -0.019 0.000 0.217 100 A C 2.577 180.136 177.584 -0.042 0.000 1.169 100 A CA 1.856 53.847 52.037 -0.077 0.000 0.638 100 A CB -0.150 18.825 19.000 -0.042 0.000 0.812 100 A HN 0.722 nan 8.150 nan 0.000 0.446 101 A N 0.410 123.218 122.820 -0.019 0.000 1.929 101 A HA -0.018 4.290 4.320 -0.019 0.000 0.216 101 A C 1.521 179.099 177.584 -0.009 0.000 1.176 101 A CA 1.092 53.132 52.037 0.004 0.000 0.628 101 A CB -0.156 18.865 19.000 0.035 0.000 0.816 101 A HN 0.577 nan 8.150 nan 0.000 0.444 102 R N -0.665 119.824 120.500 -0.019 0.000 2.681 102 R HA 0.251 4.579 4.340 -0.019 0.000 0.277 102 R C -2.405 173.827 176.300 -0.113 0.000 1.563 102 R CA -1.376 54.674 56.100 -0.082 0.000 1.673 102 R CB 0.319 30.527 30.300 -0.154 0.000 1.258 102 R HN 0.191 nan 8.270 nan 0.000 0.650 103 P HA -0.154 nan 4.420 nan 0.000 0.223 103 P C 0.793 177.947 177.300 -0.242 0.000 1.144 103 P CA 1.318 64.330 63.100 -0.146 0.000 0.783 103 P CB 0.241 31.869 31.700 -0.121 0.000 0.771 104 G N 0.010 108.646 108.800 -0.274 0.000 3.314 104 G HA2 0.102 4.051 3.960 -0.019 0.000 0.238 104 G HA3 0.102 4.051 3.960 -0.019 0.000 0.238 104 G C 0.445 174.982 174.900 -0.604 0.000 1.184 104 G CA -0.237 44.632 45.100 -0.385 0.000 0.806 104 G HN 0.173 nan 8.290 nan 0.000 0.536 105 L N 1.193 122.025 121.223 -0.652 0.000 2.456 105 L HA 0.425 4.754 4.340 -0.019 0.000 0.272 105 L C -0.295 176.113 176.870 -0.769 0.000 1.189 105 L CA 0.543 54.812 54.840 -0.951 0.000 0.846 105 L CB 0.664 42.017 42.059 -1.177 0.000 1.111 105 L HN 0.105 nan 8.230 nan 0.000 0.475 106 R N 3.880 123.961 120.500 -0.699 0.000 2.836 106 R HA 0.425 4.754 4.340 -0.019 0.000 0.269 106 R C -1.096 175.094 176.300 -0.184 0.000 1.010 106 R CA -0.966 54.896 56.100 -0.396 0.000 0.930 106 R CB 1.566 31.500 30.300 -0.610 0.000 1.218 106 R HN 0.638 nan 8.270 nan 0.000 0.473 107 L N 3.768 124.922 121.223 -0.115 0.000 2.283 107 L HA 0.321 4.650 4.340 -0.019 0.000 0.287 107 L C -2.000 174.731 176.870 -0.233 0.000 1.073 107 L CA -1.668 53.037 54.840 -0.225 0.000 0.822 107 L CB 1.185 43.056 42.059 -0.312 0.000 1.186 107 L HN 0.152 nan 8.230 nan 0.000 0.436 108 P HA 0.094 nan 4.420 nan 0.000 0.271 108 P C 0.230 177.349 177.300 -0.302 0.000 1.380 108 P CA 0.007 62.881 63.100 -0.377 0.000 0.992 108 P CB 0.833 32.095 31.700 -0.730 0.000 1.230 109 G N 2.454 111.091 108.800 -0.272 0.000 2.580 109 G HA2 0.379 4.328 3.960 -0.019 0.000 0.225 109 G HA3 0.379 4.328 3.960 -0.019 0.000 0.225 109 G C -0.098 174.647 174.900 -0.257 0.000 1.521 109 G CA -0.025 44.925 45.100 -0.251 0.000 1.068 109 G HN 0.606 nan 8.290 nan 0.000 0.564 110 C N -4.189 114.974 119.300 -0.228 0.000 3.340 110 C HA 0.692 5.140 4.460 -0.019 0.000 0.333 110 C C 0.691 175.587 174.990 -0.157 0.000 1.464 110 C CA -0.200 58.698 59.018 -0.199 0.000 1.337 110 C CB 1.192 28.820 27.740 -0.187 0.000 1.740 110 C HN 0.838 nan 8.230 nan 0.000 0.450 111 V N 0.882 120.728 119.914 -0.114 0.000 3.427 111 V HA 0.368 4.476 4.120 -0.019 0.000 0.305 111 V C -0.400 175.684 176.094 -0.016 0.000 1.412 111 V CA 1.372 63.637 62.300 -0.058 0.000 1.086 111 V CB -0.833 30.975 31.823 -0.025 0.000 0.964 111 V HN 1.023 nan 8.190 nan 0.000 0.439 112 D N -1.172 119.211 120.400 -0.028 0.000 2.400 112 D HA 0.395 5.023 4.640 -0.019 0.000 0.197 112 D C 0.700 177.026 176.300 0.044 0.000 1.295 112 D CA 0.367 54.386 54.000 0.032 0.000 0.878 112 D CB 1.182 42.014 40.800 0.055 0.000 1.659 112 D HN 0.056 nan 8.370 nan 0.000 0.546 113 A N 3.289 126.178 122.820 0.116 0.000 1.903 113 A HA -0.171 4.137 4.320 -0.019 0.000 0.219 113 A C 1.946 179.747 177.584 0.361 0.000 1.191 113 A CA 1.678 53.838 52.037 0.204 0.000 0.638 113 A CB -0.777 18.416 19.000 0.322 0.000 0.823 113 A HN 0.622 nan 8.150 nan 0.000 0.451 114 F N 0.769 120.805 119.950 0.143 0.000 2.069 114 F HA -0.169 4.346 4.527 -0.020 0.000 0.298 114 F C 2.199 178.020 175.800 0.035 0.000 1.113 114 F CA 2.095 60.157 58.000 0.103 0.000 1.214 114 F CB -0.762 38.300 39.000 0.104 0.000 0.978 114 F HN 0.490 nan 8.300 nan 0.000 0.474 115 E N -0.374 119.668 120.200 -0.264 0.000 2.070 115 E HA -0.360 3.979 4.350 -0.019 0.000 0.197 115 E C 2.245 178.566 176.600 -0.464 0.000 1.004 115 E CA 1.636 57.566 56.400 -0.782 0.000 0.805 115 E CB -0.311 28.854 29.700 -0.892 0.000 0.744 115 E HN 0.421 nan 8.360 nan 0.000 0.451 116 Q N 0.106 119.801 119.800 -0.176 0.000 2.096 116 Q HA -0.101 4.228 4.340 -0.019 0.000 0.204 116 Q C 1.911 177.992 176.000 0.135 0.000 0.982 116 Q CA 2.004 57.789 55.803 -0.029 0.000 0.850 116 Q CB -0.900 27.807 28.738 -0.052 0.000 0.901 116 Q HN 0.386 nan 8.270 nan 0.000 0.422 117 G N -0.513 108.391 108.800 0.174 0.000 2.453 117 G HA2 -0.237 3.711 3.960 -0.019 0.000 0.215 117 G HA3 -0.237 3.711 3.960 -0.019 0.000 0.215 117 G C 1.498 176.370 174.900 -0.046 0.000 1.201 117 G CA 1.115 46.160 45.100 -0.092 0.000 0.784 117 G HN 0.307 nan 8.290 nan 0.000 0.545 118 V N 0.909 120.740 119.914 -0.138 0.000 2.317 118 V HA -0.270 3.839 4.120 -0.019 0.000 0.251 118 V C 3.003 179.128 176.094 0.051 0.000 1.065 118 V CA 2.309 64.571 62.300 -0.063 0.000 1.049 118 V CB -0.452 31.331 31.823 -0.067 0.000 0.651 118 V HN 0.356 nan 8.190 nan 0.000 0.450 119 R N -0.471 120.050 120.500 0.036 0.000 2.115 119 R HA -0.024 4.304 4.340 -0.019 0.000 0.226 119 R C 2.405 178.829 176.300 0.208 0.000 1.100 119 R CA 1.278 57.445 56.100 0.112 0.000 0.980 119 R CB -0.490 29.854 30.300 0.073 0.000 0.875 119 R HN 0.554 nan 8.270 nan 0.000 0.445 120 A N 1.394 124.367 122.820 0.255 0.000 1.898 120 A HA -0.107 4.201 4.320 -0.019 0.000 0.216 120 A C 2.123 179.912 177.584 0.342 0.000 1.181 120 A CA 1.014 53.288 52.037 0.394 0.000 0.620 120 A CB -0.353 18.864 19.000 0.362 0.000 0.819 120 A HN 0.122 nan 8.150 nan 0.000 0.442 121 I N -0.400 120.293 120.570 0.206 0.000 2.110 121 I HA -0.250 3.908 4.170 -0.019 0.000 0.236 121 I C 2.420 178.619 176.117 0.136 0.000 1.068 121 I CA 1.235 62.634 61.300 0.165 0.000 1.333 121 I CB -0.495 37.570 38.000 0.108 0.000 1.054 121 I HN 0.271 nan 8.210 nan 0.000 0.402 122 L N 0.659 121.950 121.223 0.112 0.000 2.089 122 L HA -0.225 4.104 4.340 -0.019 0.000 0.213 122 L C 2.352 179.260 176.870 0.063 0.000 1.079 122 L CA 1.681 56.570 54.840 0.082 0.000 0.758 122 L CB -1.107 41.006 42.059 0.090 0.000 0.891 122 L HN 0.411 nan 8.230 nan 0.000 0.433 123 G N -0.877 107.982 108.800 0.098 0.000 2.776 123 G HA2 -0.060 3.889 3.960 -0.019 0.000 0.209 123 G HA3 -0.060 3.889 3.960 -0.019 0.000 0.209 123 G C 0.488 175.367 174.900 -0.035 0.000 1.145 123 G CA -0.258 44.873 45.100 0.052 0.000 0.791 123 G HN 0.399 nan 8.290 nan 0.000 0.530 124 Q N -0.703 119.076 119.800 -0.035 0.000 2.313 124 Q HA 0.438 4.767 4.340 -0.019 0.000 0.266 124 Q C 0.747 176.621 176.000 -0.209 0.000 0.989 124 Q CA -0.432 55.250 55.803 -0.202 0.000 0.890 124 Q CB 1.450 30.137 28.738 -0.085 0.000 1.200 124 Q HN 0.077 nan 8.270 nan 0.000 0.396 125 L N 1.279 122.316 121.223 -0.311 0.000 5.134 125 L HA -0.274 4.055 4.340 -0.019 0.000 0.407 125 L C -0.283 176.469 176.870 -0.196 0.000 0.869 125 L CA 1.752 56.448 54.840 -0.240 0.000 1.827 125 L CB -1.338 40.620 42.059 -0.168 0.000 1.501 125 L HN 0.568 nan 8.230 nan 0.000 0.610 126 V N -2.630 117.183 119.914 -0.168 0.000 3.096 126 V HA 0.896 5.005 4.120 -0.019 0.000 0.319 126 V C 0.815 176.827 176.094 -0.136 0.000 1.103 126 V CA -0.208 62.012 62.300 -0.132 0.000 1.016 126 V CB 1.539 33.307 31.823 -0.092 0.000 1.090 126 V HN 0.566 nan 8.190 nan 0.000 0.449 127 S N 0.466 116.096 115.700 -0.116 0.000 2.593 127 S HA 0.246 4.705 4.470 -0.019 0.000 0.269 127 S C 1.053 175.584 174.600 -0.114 0.000 1.334 127 S CA 0.081 58.210 58.200 -0.118 0.000 1.015 127 S CB 1.186 64.325 63.200 -0.102 0.000 0.912 127 S HN 0.994 nan 8.310 nan 0.000 0.541 128 V N 2.166 121.999 119.914 -0.136 0.000 2.380 128 V HA -0.240 3.868 4.120 -0.019 0.000 0.251 128 V C 2.936 178.966 176.094 -0.107 0.000 1.063 128 V CA 2.413 64.627 62.300 -0.143 0.000 1.055 128 V CB -1.985 29.716 31.823 -0.204 0.000 0.657 128 V HN 1.015 nan 8.190 nan 0.000 0.455 129 A N -0.360 122.401 122.820 -0.098 0.000 1.845 129 A HA -0.255 4.054 4.320 -0.019 0.000 0.215 129 A C 2.265 179.815 177.584 -0.057 0.000 1.195 129 A CA 2.363 54.355 52.037 -0.074 0.000 0.616 129 A CB -0.535 18.423 19.000 -0.069 0.000 0.832 129 A HN 0.469 nan 8.150 nan 0.000 0.443 130 M N -0.501 119.064 119.600 -0.059 0.000 2.082 130 M HA -0.238 4.230 4.480 -0.019 0.000 0.258 130 M C 2.551 178.831 176.300 -0.033 0.000 1.069 130 M CA 1.635 56.907 55.300 -0.047 0.000 1.102 130 M CB -0.599 31.968 32.600 -0.054 0.000 1.336 130 M HN 0.522 nan 8.290 nan 0.000 0.404 131 A N 0.486 123.283 122.820 -0.037 0.000 1.892 131 A HA -0.151 4.157 4.320 -0.019 0.000 0.218 131 A C 2.390 179.978 177.584 0.007 0.000 1.188 131 A CA 2.265 54.295 52.037 -0.011 0.000 0.631 131 A CB -1.065 17.928 19.000 -0.013 0.000 0.822 131 A HN 0.535 nan 8.150 nan 0.000 0.447 132 A N 0.910 123.725 122.820 -0.009 0.000 1.865 132 A HA -0.223 4.085 4.320 -0.019 0.000 0.217 132 A C 2.114 179.703 177.584 0.008 0.000 1.191 132 A CA 2.270 54.309 52.037 0.004 0.000 0.623 132 A CB -0.618 18.371 19.000 -0.019 0.000 0.826 132 A HN 0.745 nan 8.150 nan 0.000 0.444 133 K N -0.984 119.410 120.400 -0.009 0.000 2.147 133 K HA -0.079 4.229 4.320 -0.019 0.000 0.205 133 K C 1.806 178.403 176.600 -0.004 0.000 1.049 133 K CA 1.416 57.696 56.287 -0.011 0.000 0.936 133 K CB -0.489 31.998 32.500 -0.021 0.000 0.722 133 K HN 0.268 nan 8.250 nan 0.000 0.446 134 L N 2.511 123.735 121.223 0.002 0.000 1.976 134 L HA -0.127 4.202 4.340 -0.019 0.000 0.209 134 L C 2.066 178.951 176.870 0.025 0.000 1.071 134 L CA 2.173 57.019 54.840 0.011 0.000 0.746 134 L CB -1.161 40.906 42.059 0.013 0.000 0.890 134 L HN 0.311 nan 8.230 nan 0.000 0.432 135 T N 0.196 114.781 114.554 0.051 0.000 2.665 135 T HA -0.255 4.084 4.350 -0.019 0.000 0.268 135 T C 1.908 176.634 174.700 0.043 0.000 1.035 135 T CA 1.656 63.809 62.100 0.087 0.000 1.151 135 T CB -0.754 68.213 68.868 0.165 0.000 0.862 135 T HN 0.515 nan 8.240 nan 0.000 0.438 136 A N 2.098 124.939 122.820 0.035 0.000 1.903 136 A HA -0.250 4.059 4.320 -0.019 0.000 0.219 136 A C 2.403 179.970 177.584 -0.028 0.000 1.191 136 A CA 1.925 53.966 52.037 0.006 0.000 0.638 136 A CB -0.651 18.348 19.000 -0.001 0.000 0.823 136 A HN 0.453 nan 8.150 nan 0.000 0.451 137 R N -0.848 119.636 120.500 -0.026 0.000 2.083 137 R HA -0.118 4.210 4.340 -0.019 0.000 0.237 137 R C 2.087 178.348 176.300 -0.064 0.000 1.137 137 R CA 1.599 57.672 56.100 -0.045 0.000 0.951 137 R CB -0.823 29.457 30.300 -0.032 0.000 0.851 137 R HN 0.432 nan 8.270 nan 0.000 0.434 138 V N 1.167 121.060 119.914 -0.034 0.000 2.332 138 V HA -0.274 3.834 4.120 -0.019 0.000 0.248 138 V C 2.512 178.555 176.094 -0.085 0.000 1.055 138 V CA 2.040 64.336 62.300 -0.007 0.000 1.038 138 V CB -0.789 31.039 31.823 0.009 0.000 0.651 138 V HN 0.421 nan 8.190 nan 0.000 0.450 139 A N -0.694 122.020 122.820 -0.177 0.000 1.898 139 A HA -0.236 4.072 4.320 -0.019 0.000 0.216 139 A C 2.136 179.642 177.584 -0.130 0.000 1.181 139 A CA 1.529 53.421 52.037 -0.242 0.000 0.620 139 A CB -0.467 18.413 19.000 -0.199 0.000 0.819 139 A HN 0.623 nan 8.150 nan 0.000 0.442 140 Q N -1.216 118.521 119.800 -0.105 0.000 2.439 140 Q HA -0.078 4.251 4.340 -0.019 0.000 0.211 140 Q C 1.702 177.620 176.000 -0.136 0.000 0.978 140 Q CA 1.092 56.839 55.803 -0.094 0.000 0.897 140 Q CB -0.148 28.543 28.738 -0.079 0.000 0.956 140 Q HN 0.617 nan 8.270 nan 0.000 0.483 141 L N -2.149 118.941 121.223 -0.222 0.000 2.433 141 L HA 0.056 4.385 4.340 -0.019 0.000 0.200 141 L C 0.933 177.555 176.870 -0.413 0.000 1.059 141 L CA 1.333 55.938 54.840 -0.393 0.000 0.835 141 L CB 0.102 41.770 42.059 -0.653 0.000 1.076 141 L HN -0.008 nan 8.230 nan 0.000 0.481 142 Y N 0.036 120.294 120.300 -0.069 0.000 2.458 142 Y HA 0.549 5.087 4.550 -0.019 0.000 0.256 142 Y C 1.349 177.218 175.900 -0.052 0.000 1.159 142 Y CA -0.346 57.723 58.100 -0.052 0.000 1.261 142 Y CB -0.406 38.022 38.460 -0.054 0.000 1.119 142 Y HN 0.149 nan 8.280 nan 0.000 0.524 143 G N 0.002 108.825 108.800 0.037 0.000 2.477 143 G HA2 0.293 4.241 3.960 -0.019 0.000 0.304 143 G HA3 0.293 4.241 3.960 -0.019 0.000 0.304 143 G C -0.512 174.419 174.900 0.052 0.000 1.175 143 G CA -0.511 44.607 45.100 0.031 0.000 0.907 143 G HN -0.080 nan 8.290 nan 0.000 0.509 144 E N 0.310 120.556 120.200 0.077 0.000 2.105 144 E HA 0.140 4.478 4.350 -0.019 0.000 0.285 144 E C 0.375 177.027 176.600 0.087 0.000 1.055 144 E CA -0.493 55.953 56.400 0.078 0.000 0.843 144 E CB 1.272 31.025 29.700 0.088 0.000 1.067 144 E HN 0.458 nan 8.360 nan 0.000 0.398 145 R N 3.753 124.296 120.500 0.071 0.000 2.442 145 R HA 0.123 4.451 4.340 -0.019 0.000 0.291 145 R C -0.395 175.966 176.300 0.102 0.000 1.069 145 R CA -0.104 56.046 56.100 0.084 0.000 1.022 145 R CB 0.074 30.407 30.300 0.054 0.000 0.976 145 R HN 0.417 nan 8.270 nan 0.000 0.443 146 L N 4.063 125.375 121.223 0.149 0.000 2.426 146 L HA 0.109 4.437 4.340 -0.019 0.000 0.271 146 L C 0.663 177.605 176.870 0.119 0.000 1.169 146 L CA -0.178 54.759 54.840 0.162 0.000 0.836 146 L CB 0.935 43.147 42.059 0.254 0.000 1.112 146 L HN 0.764 nan 8.230 nan 0.000 0.465 147 D N 0.851 121.294 120.400 0.073 0.000 2.213 147 D HA -0.108 4.520 4.640 -0.019 0.000 0.205 147 D C 1.318 177.582 176.300 -0.060 0.000 0.961 147 D CA 1.103 55.112 54.000 0.015 0.000 0.853 147 D CB 0.099 40.903 40.800 0.005 0.000 0.967 147 D HN 0.678 nan 8.370 nan 0.000 0.496 148 D N -0.711 119.617 120.400 -0.120 0.000 2.323 148 D HA -0.083 4.546 4.640 -0.019 0.000 0.209 148 D C 0.070 175.847 176.300 -0.871 0.000 0.973 148 D CA 0.444 54.157 54.000 -0.478 0.000 0.874 148 D CB -0.265 40.217 40.800 -0.530 0.000 0.930 148 D HN 0.160 nan 8.370 nan 0.000 0.521 149 F N -0.958 119.047 119.950 0.091 0.000 2.627 149 F HA 0.346 4.862 4.527 -0.019 0.000 0.344 149 F C -2.022 173.888 175.800 0.182 0.000 1.505 149 F CA -2.221 55.868 58.000 0.148 0.000 1.111 149 F CB 1.693 40.794 39.000 0.169 0.000 1.585 149 F HN -0.246 nan 8.300 nan 0.000 0.582 150 P HA -0.277 nan 4.420 nan 0.000 0.221 150 P C 1.388 178.759 177.300 0.119 0.000 1.153 150 P CA 1.805 64.982 63.100 0.129 0.000 0.858 150 P CB 0.202 31.941 31.700 0.065 0.000 0.783 151 E N -2.137 118.138 120.200 0.125 0.000 2.478 151 E HA -0.129 4.209 4.350 -0.019 0.000 0.198 151 E C -0.101 176.407 176.600 -0.153 0.000 1.046 151 E CA 0.704 57.086 56.400 -0.031 0.000 0.870 151 E CB -0.555 29.091 29.700 -0.090 0.000 0.818 151 E HN 0.370 nan 8.360 nan 0.000 0.527 152 Y N 0.993 121.353 120.300 0.100 0.000 2.335 152 Y HA 0.378 4.916 4.550 -0.019 0.000 0.338 152 Y C 0.265 176.217 175.900 0.087 0.000 0.977 152 Y CA -1.037 57.116 58.100 0.089 0.000 1.114 152 Y CB 1.585 40.106 38.460 0.103 0.000 1.182 152 Y HN -0.031 nan 8.280 nan 0.000 0.463 153 I N 3.690 124.385 120.570 0.208 0.000 2.465 153 I HA 0.416 4.574 4.170 -0.019 0.000 0.291 153 I C -0.893 175.327 176.117 0.173 0.000 1.014 153 I CA -0.795 60.596 61.300 0.150 0.000 1.093 153 I CB 0.896 38.938 38.000 0.070 0.000 1.267 153 I HN 0.590 nan 8.210 nan 0.000 0.431 154 C N 7.202 126.603 119.300 0.167 0.000 2.648 154 C HA 0.137 4.586 4.460 -0.019 0.000 0.415 154 C C 0.603 175.713 174.990 0.199 0.000 1.366 154 C CA -0.381 58.752 59.018 0.193 0.000 1.756 154 C CB -1.133 26.712 27.740 0.173 0.000 2.549 154 C HN 0.680 nan 8.230 nan 0.000 0.597 155 F N 5.220 125.237 119.950 0.112 0.000 2.635 155 F HA 0.126 4.643 4.527 -0.018 0.000 0.379 155 F C -1.559 174.316 175.800 0.124 0.000 1.094 155 F CA -0.782 57.278 58.000 0.099 0.000 1.300 155 F CB 0.194 39.240 39.000 0.076 0.000 1.035 155 F HN 0.486 nan 8.300 nan 0.000 0.581 156 P HA -0.031 nan 4.420 nan 0.000 0.263 156 P C -0.580 176.914 177.300 0.324 0.000 1.175 156 P CA 0.216 63.332 63.100 0.026 0.000 0.761 156 P CB 0.282 31.907 31.700 -0.126 0.000 0.794 157 T N 1.519 116.238 114.554 0.276 0.000 2.816 157 T HA 0.254 4.593 4.350 -0.019 0.000 0.282 157 T C -1.879 173.000 174.700 0.298 0.000 0.993 157 T CA -1.634 60.646 62.100 0.299 0.000 0.994 157 T CB 0.317 69.280 68.868 0.158 0.000 1.025 157 T HN 0.110 nan 8.240 nan 0.000 0.529 158 P HA -0.156 nan 4.420 nan 0.000 0.211 158 P C 2.020 179.271 177.300 -0.082 0.000 1.179 158 P CA 1.152 64.100 63.100 -0.254 0.000 0.910 158 P CB -0.110 31.308 31.700 -0.471 0.000 0.785 159 Q N -0.312 119.450 119.800 -0.063 0.000 2.389 159 Q HA -0.229 4.099 4.340 -0.019 0.000 0.213 159 Q C 1.938 177.929 176.000 -0.015 0.000 0.989 159 Q CA 1.605 57.385 55.803 -0.039 0.000 0.891 159 Q CB -0.812 27.912 28.738 -0.023 0.000 0.923 159 Q HN 0.175 nan 8.270 nan 0.000 0.455 160 R N 0.778 121.287 120.500 0.014 0.000 2.075 160 R HA 0.207 4.535 4.340 -0.019 0.000 0.220 160 R C 2.263 178.497 176.300 -0.109 0.000 1.118 160 R CA 0.627 56.732 56.100 0.009 0.000 0.986 160 R CB -0.489 29.857 30.300 0.076 0.000 0.884 160 R HN 0.298 nan 8.270 nan 0.000 0.439 161 L N 0.205 121.371 121.223 -0.096 0.000 2.376 161 L HA 0.058 4.387 4.340 -0.019 0.000 0.219 161 L C 2.010 178.795 176.870 -0.141 0.000 1.133 161 L CA 0.911 55.614 54.840 -0.227 0.000 0.816 161 L CB -0.229 41.845 42.059 0.026 0.000 0.933 161 L HN 0.323 nan 8.230 nan 0.000 0.449 162 A N -0.325 122.453 122.820 -0.070 0.000 1.898 162 A HA -0.088 4.220 4.320 -0.019 0.000 0.216 162 A C 2.269 179.813 177.584 -0.068 0.000 1.181 162 A CA 1.484 53.482 52.037 -0.064 0.000 0.620 162 A CB -0.483 18.474 19.000 -0.072 0.000 0.819 162 A HN 0.383 nan 8.150 nan 0.000 0.442 163 A N -0.731 122.046 122.820 -0.071 0.000 2.251 163 A HA 0.605 4.914 4.320 -0.019 0.000 0.209 163 A C 1.258 178.812 177.584 -0.051 0.000 1.187 163 A CA 0.613 52.623 52.037 -0.045 0.000 0.823 163 A CB -0.823 18.167 19.000 -0.017 0.000 0.846 163 A HN 0.921 nan 8.150 nan 0.000 0.486 164 A N 0.747 123.482 122.820 -0.142 0.000 2.498 164 A HA 0.364 4.672 4.320 -0.019 0.000 0.239 164 A C 0.016 177.585 177.584 -0.025 0.000 1.068 164 A CA 0.146 52.095 52.037 -0.147 0.000 0.766 164 A CB -0.140 18.550 19.000 -0.518 0.000 1.003 164 A HN 0.476 nan 8.150 nan 0.000 0.497 165 D N 2.075 122.508 120.400 0.055 0.000 2.348 165 D HA 0.313 4.941 4.640 -0.019 0.000 0.253 165 D C -1.918 174.411 176.300 0.050 0.000 1.161 165 D CA -1.442 52.588 54.000 0.050 0.000 0.876 165 D CB 0.892 41.730 40.800 0.064 0.000 1.160 165 D HN 0.143 nan 8.370 nan 0.000 0.459 166 P HA -0.113 nan 4.420 nan 0.000 0.234 166 P C 0.546 177.869 177.300 0.038 0.000 1.162 166 P CA 0.740 63.858 63.100 0.030 0.000 0.759 166 P CB 0.250 31.963 31.700 0.022 0.000 0.813 167 Q N -1.158 118.668 119.800 0.043 0.000 2.349 167 Q HA 0.198 4.527 4.340 -0.019 0.000 0.209 167 Q C 2.006 178.036 176.000 0.050 0.000 0.920 167 Q CA 0.855 56.681 55.803 0.039 0.000 0.901 167 Q CB -0.844 27.912 28.738 0.029 0.000 1.021 167 Q HN 0.055 nan 8.270 nan 0.000 0.519 168 A N 0.409 123.275 122.820 0.077 0.000 1.858 168 A HA -0.136 4.173 4.320 -0.019 0.000 0.216 168 A C 1.954 179.597 177.584 0.099 0.000 1.190 168 A CA 1.309 53.399 52.037 0.089 0.000 0.617 168 A CB -0.913 18.177 19.000 0.150 0.000 0.827 168 A HN 0.400 nan 8.150 nan 0.000 0.443 169 L N -0.429 120.879 121.223 0.141 0.000 2.089 169 L HA -0.275 4.053 4.340 -0.019 0.000 0.213 169 L C 2.669 179.580 176.870 0.068 0.000 1.079 169 L CA 2.122 57.037 54.840 0.124 0.000 0.758 169 L CB -0.457 41.660 42.059 0.098 0.000 0.891 169 L HN 0.510 nan 8.230 nan 0.000 0.433 170 K N 0.247 120.677 120.400 0.051 0.000 2.057 170 K HA -0.180 4.128 4.320 -0.019 0.000 0.206 170 K C 2.184 178.798 176.600 0.023 0.000 1.050 170 K CA 1.219 57.524 56.287 0.031 0.000 0.935 170 K CB -0.081 32.434 32.500 0.024 0.000 0.715 170 K HN 0.266 nan 8.250 nan 0.000 0.439 171 A N 1.750 124.584 122.820 0.024 0.000 1.908 171 A HA -0.157 4.151 4.320 -0.019 0.000 0.218 171 A C 2.031 179.618 177.584 0.005 0.000 1.181 171 A CA 1.504 53.548 52.037 0.011 0.000 0.627 171 A CB -0.791 18.213 19.000 0.008 0.000 0.818 171 A HN 0.367 nan 8.150 nan 0.000 0.445 172 L N -1.347 119.883 121.223 0.012 0.000 2.447 172 L HA -0.021 4.307 4.340 -0.019 0.000 0.225 172 L C 1.382 178.253 176.870 0.002 0.000 1.148 172 L CA 0.733 55.575 54.840 0.003 0.000 0.808 172 L CB -0.918 41.150 42.059 0.016 0.000 0.928 172 L HN 0.685 nan 8.230 nan 0.000 0.448 173 G N 0.811 109.614 108.800 0.005 0.000 2.468 173 G HA2 -0.080 3.869 3.960 -0.019 0.000 0.143 173 G HA3 -0.080 3.869 3.960 -0.019 0.000 0.143 173 G C -0.316 174.585 174.900 0.000 0.000 1.065 173 G CA 0.000 45.099 45.100 -0.002 0.000 0.776 173 G HN 0.282 nan 8.290 nan 0.000 0.486 174 M N -2.425 117.179 119.600 0.006 0.000 2.578 174 M HA 0.760 5.229 4.480 -0.019 0.000 0.276 174 M C -2.994 173.311 176.300 0.007 0.000 1.245 174 M CA -2.015 53.289 55.300 0.006 0.000 0.871 174 M CB 1.018 33.629 32.600 0.018 0.000 1.722 174 M HN -0.086 nan 8.290 nan 0.000 0.473 175 P HA 0.059 nan 4.420 nan 0.000 0.295 175 P C 0.132 177.439 177.300 0.012 0.000 1.300 175 P CA -0.265 62.837 63.100 0.003 0.000 0.801 175 P CB 0.381 32.081 31.700 -0.001 0.000 1.420 176 L N -1.455 119.775 121.223 0.011 0.000 2.577 176 L HA 0.208 4.537 4.340 -0.019 0.000 0.225 176 L C 1.903 178.784 176.870 0.019 0.000 1.053 176 L CA 1.157 56.006 54.840 0.016 0.000 0.866 176 L CB -0.445 41.621 42.059 0.012 0.000 1.132 176 L HN 0.014 nan 8.230 nan 0.000 0.486 177 K N -0.246 120.164 120.400 0.016 0.000 2.063 177 K HA -0.228 4.081 4.320 -0.019 0.000 0.208 177 K C 2.183 178.802 176.600 0.031 0.000 1.048 177 K CA 1.694 57.993 56.287 0.019 0.000 0.928 177 K CB -0.154 32.354 32.500 0.014 0.000 0.713 177 K HN 0.085 nan 8.250 nan 0.000 0.442 178 R N 1.027 121.546 120.500 0.031 0.000 2.096 178 R HA -0.160 4.168 4.340 -0.019 0.000 0.240 178 R C 2.041 178.371 176.300 0.051 0.000 1.139 178 R CA 1.809 57.934 56.100 0.041 0.000 0.952 178 R CB -0.482 29.836 30.300 0.031 0.000 0.854 178 R HN 0.247 nan 8.270 nan 0.000 0.436 179 A N 0.159 123.005 122.820 0.043 0.000 1.929 179 A HA -0.110 4.199 4.320 -0.019 0.000 0.216 179 A C 1.882 179.494 177.584 0.047 0.000 1.176 179 A CA 1.520 53.584 52.037 0.044 0.000 0.628 179 A CB -0.362 18.662 19.000 0.039 0.000 0.816 179 A HN 0.525 nan 8.150 nan 0.000 0.444 180 E N -0.054 120.174 120.200 0.046 0.000 2.152 180 E HA -0.010 4.328 4.350 -0.019 0.000 0.192 180 E C 2.235 178.889 176.600 0.090 0.000 0.983 180 E CA 0.671 57.102 56.400 0.053 0.000 0.818 180 E CB -0.262 29.459 29.700 0.035 0.000 0.758 180 E HN 0.612 nan 8.360 nan 0.000 0.467 181 A N 1.476 124.352 122.820 0.092 0.000 1.908 181 A HA -0.196 4.113 4.320 -0.019 0.000 0.218 181 A C 2.188 179.871 177.584 0.164 0.000 1.181 181 A CA 1.185 53.304 52.037 0.136 0.000 0.627 181 A CB -0.654 18.413 19.000 0.111 0.000 0.818 181 A HN 0.142 nan 8.150 nan 0.000 0.445 182 L N -0.629 120.666 121.223 0.121 0.000 2.056 182 L HA -0.153 4.175 4.340 -0.019 0.000 0.207 182 L C 2.489 179.441 176.870 0.136 0.000 1.078 182 L CA 1.293 56.210 54.840 0.128 0.000 0.749 182 L CB -0.648 41.459 42.059 0.080 0.000 0.901 182 L HN 0.378 nan 8.230 nan 0.000 0.433 183 I N -0.797 119.823 120.570 0.085 0.000 2.361 183 I HA -0.296 3.862 4.170 -0.019 0.000 0.251 183 I C 2.603 178.745 176.117 0.041 0.000 1.133 183 I CA 1.190 62.519 61.300 0.047 0.000 1.413 183 I CB -0.517 37.495 38.000 0.021 0.000 1.073 183 I HN 0.310 nan 8.210 nan 0.000 0.424 184 H N 1.300 120.374 119.070 0.007 0.000 2.299 184 H HA -0.180 4.364 4.556 -0.020 0.000 0.302 184 H C 1.988 177.297 175.328 -0.031 0.000 1.078 184 H CA 1.685 57.705 56.048 -0.047 0.000 1.323 184 H CB -0.190 29.535 29.762 -0.062 0.000 1.381 184 H HN 0.109 nan 8.280 nan 0.000 0.498 185 L N 0.689 121.934 121.223 0.038 0.000 1.990 185 L HA -0.172 4.156 4.340 -0.019 0.000 0.213 185 L C 2.543 179.448 176.870 0.058 0.000 1.072 185 L CA 2.239 57.163 54.840 0.140 0.000 0.755 185 L CB -1.413 40.830 42.059 0.307 0.000 0.889 185 L HN 0.427 nan 8.230 nan 0.000 0.432 186 A N -1.043 121.853 122.820 0.127 0.000 1.986 186 A HA -0.285 4.024 4.320 -0.019 0.000 0.220 186 A C 2.095 179.536 177.584 -0.238 0.000 1.171 186 A CA 2.276 54.252 52.037 -0.101 0.000 0.640 186 A CB -0.928 18.114 19.000 0.070 0.000 0.811 186 A HN 0.653 nan 8.150 nan 0.000 0.451 187 N N -0.186 118.384 118.700 -0.218 0.000 2.109 187 N HA 0.056 4.785 4.740 -0.019 0.000 0.188 187 N C 1.964 177.308 175.510 -0.277 0.000 1.034 187 N CA 1.466 54.370 53.050 -0.244 0.000 0.846 187 N CB -0.399 37.934 38.487 -0.256 0.000 1.010 187 N HN 0.402 nan 8.380 nan 0.000 0.425 188 A N 0.912 123.494 122.820 -0.397 0.000 1.927 188 A HA -0.181 4.127 4.320 -0.019 0.000 0.220 188 A C 2.265 179.774 177.584 -0.125 0.000 1.185 188 A CA 2.147 54.014 52.037 -0.284 0.000 0.639 188 A CB -1.285 17.554 19.000 -0.269 0.000 0.820 188 A HN 0.362 nan 8.150 nan 0.000 0.451 189 A N -0.274 122.447 122.820 -0.166 0.000 1.873 189 A HA -0.149 4.159 4.320 -0.019 0.000 0.218 189 A C 2.192 179.665 177.584 -0.185 0.000 1.193 189 A CA 1.747 53.653 52.037 -0.218 0.000 0.629 189 A CB -0.791 17.863 19.000 -0.577 0.000 0.826 189 A HN 0.516 nan 8.150 nan 0.000 0.447 190 L N -0.232 120.868 121.223 -0.205 0.000 2.079 190 L HA -0.233 4.096 4.340 -0.019 0.000 0.210 190 L C 2.572 179.389 176.870 -0.088 0.000 1.081 190 L CA 1.922 56.679 54.840 -0.139 0.000 0.752 190 L CB -0.609 41.372 42.059 -0.130 0.000 0.896 190 L HN 0.765 nan 8.230 nan 0.000 0.433 191 E N -0.306 119.842 120.200 -0.086 0.000 2.478 191 E HA 0.085 4.424 4.350 -0.019 0.000 0.194 191 E C 1.316 177.902 176.600 -0.023 0.000 1.045 191 E CA 0.593 56.961 56.400 -0.053 0.000 0.868 191 E CB 0.273 29.938 29.700 -0.059 0.000 0.885 191 E HN 0.318 nan 8.360 nan 0.000 0.505 192 G N 0.424 109.216 108.800 -0.014 0.000 2.141 192 G HA2 -0.265 3.683 3.960 -0.019 0.000 0.231 192 G HA3 -0.265 3.683 3.960 -0.019 0.000 0.231 192 G C 0.834 175.770 174.900 0.061 0.000 0.984 192 G CA 0.435 45.548 45.100 0.022 0.000 0.660 192 G HN 0.305 nan 8.290 nan 0.000 0.525 193 T N -0.337 114.262 114.554 0.074 0.000 3.035 193 T HA 0.210 4.548 4.350 -0.019 0.000 0.259 193 T C 0.984 175.857 174.700 0.287 0.000 1.078 193 T CA 1.022 63.218 62.100 0.159 0.000 1.132 193 T CB 0.189 69.129 68.868 0.120 0.000 0.900 193 T HN 0.498 nan 8.240 nan 0.000 0.480 194 L N 3.645 125.025 121.223 0.261 0.000 2.278 194 L HA 0.393 4.721 4.340 -0.019 0.000 0.287 194 L C -2.761 174.286 176.870 0.294 0.000 1.072 194 L CA -2.555 52.464 54.840 0.298 0.000 0.819 194 L CB 0.402 42.610 42.059 0.248 0.000 1.176 194 L HN -0.195 nan 8.230 nan 0.000 0.435 195 P HA 0.119 nan 4.420 nan 0.000 0.266 195 P C 0.195 177.815 177.300 0.532 0.000 1.215 195 P CA 0.046 63.370 63.100 0.373 0.000 0.763 195 P CB 0.526 32.425 31.700 0.332 0.000 0.806 196 M N 0.735 120.519 119.600 0.307 0.000 2.502 196 M HA 0.097 4.565 4.480 -0.019 0.000 0.243 196 M C 0.815 177.259 176.300 0.241 0.000 1.130 196 M CA 0.761 56.240 55.300 0.298 0.000 1.055 196 M CB -0.538 32.173 32.600 0.185 0.000 1.457 196 M HN 0.250 nan 8.290 nan 0.000 0.488 197 T N -0.018 114.609 114.554 0.120 0.000 2.906 197 T HA 0.529 4.867 4.350 -0.019 0.000 0.295 197 T C -0.679 173.810 174.700 -0.351 0.000 1.075 197 T CA -0.684 61.408 62.100 -0.014 0.000 1.005 197 T CB 1.816 70.660 68.868 -0.040 0.000 1.136 197 T HN 0.156 nan 8.240 nan 0.000 0.498 198 I N 5.638 125.989 120.570 -0.365 0.000 2.742 198 I HA 0.220 4.378 4.170 -0.019 0.000 0.287 198 I C -1.697 174.060 176.117 -0.600 0.000 1.186 198 I CA -1.354 59.554 61.300 -0.653 0.000 1.417 198 I CB 0.820 38.667 38.000 -0.254 0.000 1.377 198 I HN 0.480 nan 8.210 nan 0.000 0.556 199 P HA 0.132 nan 4.420 nan 0.000 0.278 199 P C 0.588 177.692 177.300 -0.327 0.000 1.238 199 P CA -0.330 62.454 63.100 -0.527 0.000 0.794 199 P CB 1.215 32.533 31.700 -0.636 0.000 0.955 200 G N 1.984 110.660 108.800 -0.208 0.000 2.505 200 G HA2 -0.216 3.733 3.960 -0.019 0.000 0.220 200 G HA3 -0.216 3.733 3.960 -0.019 0.000 0.220 200 G C 0.457 175.284 174.900 -0.122 0.000 1.145 200 G CA 0.809 45.825 45.100 -0.139 0.000 0.761 200 G HN 0.658 nan 8.290 nan 0.000 0.571 201 D N -0.185 120.141 120.400 -0.123 0.000 2.446 201 D HA 0.356 4.985 4.640 -0.019 0.000 0.251 201 D C 1.320 177.563 176.300 -0.095 0.000 1.137 201 D CA -0.511 53.437 54.000 -0.087 0.000 0.890 201 D CB 1.710 42.476 40.800 -0.056 0.000 1.071 201 D HN -0.059 nan 8.370 nan 0.000 0.528 202 V N 3.985 123.848 119.914 -0.086 0.000 2.261 202 V HA -0.216 3.893 4.120 -0.019 0.000 0.246 202 V C 2.226 178.349 176.094 0.048 0.000 1.047 202 V CA 1.487 63.765 62.300 -0.036 0.000 1.015 202 V CB -0.193 31.638 31.823 0.013 0.000 0.642 202 V HN 0.543 nan 8.190 nan 0.000 0.446 203 E N -0.233 119.985 120.200 0.030 0.000 2.086 203 E HA -0.305 4.033 4.350 -0.019 0.000 0.200 203 E C 2.127 178.756 176.600 0.048 0.000 1.012 203 E CA 1.839 58.264 56.400 0.042 0.000 0.812 203 E CB -0.509 29.202 29.700 0.018 0.000 0.743 203 E HN 0.601 nan 8.360 nan 0.000 0.453 204 Q N 0.787 120.603 119.800 0.025 0.000 2.002 204 Q HA -0.095 4.234 4.340 -0.019 0.000 0.204 204 Q C 2.106 178.139 176.000 0.056 0.000 0.988 204 Q CA 2.381 58.201 55.803 0.029 0.000 0.843 204 Q CB -0.849 27.892 28.738 0.006 0.000 0.908 204 Q HN 0.217 nan 8.270 nan 0.000 0.420 205 A N 0.350 123.202 122.820 0.054 0.000 1.927 205 A HA -0.258 4.050 4.320 -0.019 0.000 0.220 205 A C 2.209 179.923 177.584 0.215 0.000 1.185 205 A CA 2.238 54.347 52.037 0.121 0.000 0.639 205 A CB -0.709 18.313 19.000 0.037 0.000 0.820 205 A HN 0.555 nan 8.150 nan 0.000 0.451 206 M N -1.278 118.453 119.600 0.217 0.000 2.132 206 M HA -0.150 4.319 4.480 -0.019 0.000 0.263 206 M C 2.306 178.657 176.300 0.085 0.000 1.065 206 M CA 1.937 57.334 55.300 0.161 0.000 1.122 206 M CB -0.473 32.208 32.600 0.135 0.000 1.365 206 M HN 0.510 nan 8.290 nan 0.000 0.411 207 K N 0.254 120.701 120.400 0.079 0.000 2.001 207 K HA -0.183 4.125 4.320 -0.019 0.000 0.214 207 K C 1.842 178.482 176.600 0.067 0.000 1.050 207 K CA 2.272 58.597 56.287 0.063 0.000 0.934 207 K CB -0.174 32.359 32.500 0.056 0.000 0.718 207 K HN 0.218 nan 8.250 nan 0.000 0.443 208 T N 2.006 116.606 114.554 0.077 0.000 2.699 208 T HA -0.176 4.162 4.350 -0.019 0.000 0.268 208 T C 1.769 176.506 174.700 0.061 0.000 1.036 208 T CA 1.404 63.563 62.100 0.098 0.000 1.147 208 T CB -0.181 68.755 68.868 0.114 0.000 0.862 208 T HN 0.194 nan 8.240 nan 0.000 0.446 209 L N 0.751 121.937 121.223 -0.061 0.000 2.079 209 L HA -0.174 4.154 4.340 -0.019 0.000 0.210 209 L C 2.690 179.451 176.870 -0.181 0.000 1.081 209 L CA 1.487 56.113 54.840 -0.357 0.000 0.752 209 L CB -0.482 41.408 42.059 -0.282 0.000 0.896 209 L HN 0.397 nan 8.230 nan 0.000 0.433 210 Q N -1.190 118.601 119.800 -0.015 0.000 2.500 210 Q HA -0.158 4.171 4.340 -0.019 0.000 0.213 210 Q C 1.933 178.001 176.000 0.114 0.000 0.974 210 Q CA 1.535 57.369 55.803 0.052 0.000 0.918 210 Q CB -0.111 28.661 28.738 0.058 0.000 0.980 210 Q HN 0.636 nan 8.270 nan 0.000 0.505 211 T N -2.226 112.434 114.554 0.177 0.000 2.985 211 T HA -0.030 4.308 4.350 -0.019 0.000 0.266 211 T C 0.483 175.339 174.700 0.259 0.000 1.076 211 T CA -0.141 62.079 62.100 0.200 0.000 1.135 211 T CB -0.107 68.892 68.868 0.218 0.000 0.890 211 T HN -0.059 nan 8.240 nan 0.000 0.480 212 F N 4.375 124.344 119.950 0.032 0.000 2.608 212 F HA 0.288 4.804 4.527 -0.018 0.000 0.380 212 F C -1.654 174.100 175.800 -0.078 0.000 1.083 212 F CA -2.773 55.235 58.000 0.013 0.000 1.266 212 F CB -0.078 39.016 39.000 0.156 0.000 1.076 212 F HN 0.128 nan 8.300 nan 0.000 0.574 213 P HA 0.154 nan 4.420 nan 0.000 0.269 213 P C 0.725 178.062 177.300 0.061 0.000 1.215 213 P CA 0.778 63.841 63.100 -0.061 0.000 0.780 213 P CB 1.037 32.628 31.700 -0.182 0.000 0.898 214 G N 1.947 110.784 108.800 0.062 0.000 2.347 214 G HA2 -0.261 3.687 3.960 -0.019 0.000 0.247 214 G HA3 -0.261 3.687 3.960 -0.019 0.000 0.247 214 G C 0.185 175.151 174.900 0.110 0.000 1.037 214 G CA 0.036 45.187 45.100 0.086 0.000 0.622 214 G HN 0.536 nan 8.290 nan 0.000 0.521 215 I N 2.560 123.208 120.570 0.129 0.000 2.297 215 I HA 0.539 4.698 4.170 -0.019 0.000 0.291 215 I C 1.302 177.480 176.117 0.103 0.000 1.033 215 I CA 0.059 61.425 61.300 0.111 0.000 1.253 215 I CB 1.072 39.109 38.000 0.062 0.000 1.396 215 I HN 0.246 nan 8.210 nan 0.000 0.476 216 G N 4.870 113.748 108.800 0.130 0.000 2.641 216 G HA2 0.258 4.207 3.960 -0.019 0.000 0.239 216 G HA3 0.258 4.207 3.960 -0.019 0.000 0.239 216 G C 0.698 175.678 174.900 0.134 0.000 1.402 216 G CA -0.417 44.760 45.100 0.128 0.000 1.046 216 G HN 0.597 nan 8.290 nan 0.000 0.565 217 R N -1.696 118.893 120.500 0.148 0.000 2.093 217 R HA -0.012 4.316 4.340 -0.019 0.000 0.224 217 R C 2.093 178.496 176.300 0.172 0.000 1.101 217 R CA 0.974 57.154 56.100 0.134 0.000 0.979 217 R CB -0.249 30.124 30.300 0.123 0.000 0.877 217 R HN 0.635 nan 8.270 nan 0.000 0.441 218 W N 1.110 122.448 121.300 0.064 0.000 2.348 218 W HA -0.162 4.489 4.660 -0.016 0.000 0.324 218 W C 1.916 178.503 176.519 0.113 0.000 1.209 218 W CA 2.362 59.758 57.345 0.084 0.000 1.275 218 W CB -0.814 28.691 29.460 0.075 0.000 1.175 218 W HN -0.073 nan 8.180 nan 0.000 0.461 219 T N 1.217 116.027 114.554 0.428 0.000 2.653 219 T HA -0.341 3.998 4.350 -0.019 0.000 0.268 219 T C 1.879 176.574 174.700 -0.008 0.000 1.035 219 T CA 2.519 64.739 62.100 0.199 0.000 1.154 219 T CB -1.276 67.772 68.868 0.301 0.000 0.862 219 T HN 0.348 nan 8.240 nan 0.000 0.441 220 A N 1.929 124.758 122.820 0.014 0.000 1.892 220 A HA -0.240 4.068 4.320 -0.019 0.000 0.218 220 A C 2.210 179.748 177.584 -0.077 0.000 1.188 220 A CA 2.151 54.164 52.037 -0.040 0.000 0.631 220 A CB -0.924 18.074 19.000 -0.003 0.000 0.822 220 A HN 0.674 nan 8.150 nan 0.000 0.447 221 N N -2.099 116.537 118.700 -0.107 0.000 2.062 221 N HA -0.166 4.563 4.740 -0.019 0.000 0.191 221 N C 1.791 177.146 175.510 -0.260 0.000 1.042 221 N CA 1.419 54.374 53.050 -0.159 0.000 0.845 221 N CB -0.359 38.038 38.487 -0.151 0.000 1.024 221 N HN 0.531 nan 8.380 nan 0.000 0.424 222 Y N 0.882 120.847 120.300 -0.558 0.000 2.348 222 Y HA -0.244 4.295 4.550 -0.018 0.000 0.285 222 Y C 1.889 177.581 175.900 -0.348 0.000 1.173 222 Y CA 1.205 58.966 58.100 -0.564 0.000 1.263 222 Y CB -0.305 37.524 38.460 -1.052 0.000 0.974 222 Y HN 0.103 nan 8.280 nan 0.000 0.547 223 F N -0.280 119.377 119.950 -0.489 0.000 2.270 223 F HA 0.101 4.617 4.527 -0.018 0.000 0.295 223 F C 2.269 177.623 175.800 -0.743 0.000 1.087 223 F CA 1.059 58.708 58.000 -0.585 0.000 1.365 223 F CB -0.770 37.911 39.000 -0.532 0.000 1.056 223 F HN -0.029 nan 8.300 nan 0.000 0.506 224 A N 0.100 122.500 122.820 -0.701 0.000 2.015 224 A HA -0.083 4.225 4.320 -0.019 0.000 0.219 224 A C 2.003 179.359 177.584 -0.380 0.000 1.163 224 A CA 1.539 53.227 52.037 -0.582 0.000 0.646 224 A CB -0.936 18.014 19.000 -0.084 0.000 0.806 224 A HN 0.463 nan 8.150 nan 0.000 0.448 225 L N -0.670 120.290 121.223 -0.438 0.000 2.022 225 L HA 0.020 4.349 4.340 -0.019 0.000 0.204 225 L C 2.453 179.050 176.870 -0.455 0.000 1.076 225 L CA 1.597 56.207 54.840 -0.384 0.000 0.749 225 L CB -0.532 41.305 42.059 -0.370 0.000 0.903 225 L HN 0.205 nan 8.230 nan 0.000 0.439 226 R N -0.301 119.821 120.500 -0.630 0.000 2.062 226 R HA 0.051 4.379 4.340 -0.019 0.000 0.229 226 R C 2.138 178.123 176.300 -0.524 0.000 1.128 226 R CA 1.244 57.018 56.100 -0.544 0.000 0.960 226 R CB -1.509 28.420 30.300 -0.618 0.000 0.855 226 R HN 0.526 nan 8.270 nan 0.000 0.432 227 G N -0.289 108.030 108.800 -0.801 0.000 2.422 227 G HA2 -0.190 3.758 3.960 -0.019 0.000 0.218 227 G HA3 -0.190 3.758 3.960 -0.019 0.000 0.218 227 G C 0.700 175.212 174.900 -0.648 0.000 1.140 227 G CA 0.328 44.844 45.100 -0.973 0.000 0.775 227 G HN 0.309 nan 8.290 nan 0.000 0.545 228 W N -0.645 120.317 121.300 -0.563 0.000 2.871 228 W HA 0.330 4.982 4.660 -0.013 0.000 0.340 228 W C 0.727 177.093 176.519 -0.254 0.000 1.058 228 W CA -0.432 56.707 57.345 -0.344 0.000 1.633 228 W CB -0.171 29.115 29.460 -0.291 0.000 1.067 228 W HN 0.273 nan 8.180 nan 0.000 0.554 229 Q N -0.423 119.316 119.800 -0.102 0.000 2.475 229 Q HA -0.168 4.160 4.340 -0.019 0.000 0.280 229 Q C 0.293 176.251 176.000 -0.070 0.000 1.234 229 Q CA 1.013 56.741 55.803 -0.125 0.000 0.873 229 Q CB -2.180 26.499 28.738 -0.099 0.000 1.256 229 Q HN 0.147 nan 8.270 nan 0.000 0.475 230 A N 0.597 123.397 122.820 -0.033 0.000 2.488 230 A HA 0.241 4.549 4.320 -0.019 0.000 0.249 230 A C 0.973 178.519 177.584 -0.063 0.000 1.083 230 A CA -0.125 51.910 52.037 -0.004 0.000 0.768 230 A CB 0.458 19.492 19.000 0.057 0.000 1.017 230 A HN 0.177 nan 8.150 nan 0.000 0.496 231 K N 1.212 121.606 120.400 -0.010 0.000 2.487 231 K HA 0.013 4.321 4.320 -0.019 0.000 0.192 231 K C -0.237 176.388 176.600 0.042 0.000 1.027 231 K CA 0.637 56.928 56.287 0.008 0.000 1.054 231 K CB 0.209 32.917 32.500 0.347 0.000 0.824 231 K HN 0.738 nan 8.250 nan 0.000 0.510 232 D N 0.822 121.222 120.400 -0.001 0.000 2.891 232 D HA 0.039 4.667 4.640 -0.019 0.000 0.332 232 D C -1.000 175.320 176.300 0.033 0.000 1.369 232 D CA -0.326 53.680 54.000 0.010 0.000 0.827 232 D CB 0.386 41.143 40.800 -0.072 0.000 1.141 232 D HN -0.110 nan 8.370 nan 0.000 0.464 233 V N -1.859 118.073 119.914 0.029 0.000 2.715 233 V HA 0.766 4.874 4.120 -0.019 0.000 0.310 233 V C -0.850 175.303 176.094 0.098 0.000 1.054 233 V CA -0.745 61.582 62.300 0.045 0.000 0.928 233 V CB 1.791 33.603 31.823 -0.019 0.000 1.007 233 V HN -0.030 nan 8.190 nan 0.000 0.437 234 F N 3.010 122.921 119.950 -0.065 0.000 2.639 234 F HA 0.838 5.353 4.527 -0.021 0.000 0.339 234 F C -0.493 175.246 175.800 -0.102 0.000 1.071 234 F CA -1.221 56.731 58.000 -0.081 0.000 0.994 234 F CB 2.289 41.282 39.000 -0.012 0.000 1.341 234 F HN 0.451 nan 8.300 nan 0.000 0.498 235 L N 4.630 125.595 121.223 -0.432 0.000 2.637 235 L HA 0.361 4.689 4.340 -0.019 0.000 0.241 235 L C -1.890 174.981 176.870 0.001 0.000 1.398 235 L CA -1.299 53.419 54.840 -0.203 0.000 0.895 235 L CB 0.686 42.546 42.059 -0.331 0.000 1.183 235 L HN 0.284 nan 8.230 nan 0.000 0.497 236 P HA -0.070 nan 4.420 nan 0.000 0.239 236 P C 0.050 177.442 177.300 0.153 0.000 1.184 236 P CA 0.990 64.186 63.100 0.159 0.000 0.760 236 P CB 0.527 32.305 31.700 0.129 0.000 0.884 237 D N -0.586 119.940 120.400 0.209 0.000 2.422 237 D HA -0.008 4.620 4.640 -0.019 0.000 0.218 237 D C 0.474 176.963 176.300 0.315 0.000 1.047 237 D CA 0.080 54.237 54.000 0.263 0.000 0.885 237 D CB -0.035 40.966 40.800 0.334 0.000 1.035 237 D HN 0.207 nan 8.370 nan 0.000 0.502 238 D N -0.152 120.503 120.400 0.426 0.000 2.478 238 D HA -0.173 4.455 4.640 -0.019 0.000 0.234 238 D C 1.028 177.515 176.300 0.312 0.000 1.154 238 D CA 0.095 54.373 54.000 0.463 0.000 0.874 238 D CB 0.773 41.943 40.800 0.617 0.000 1.198 238 D HN -0.110 nan 8.370 nan 0.000 0.455 239 Y N 3.534 123.909 120.300 0.126 0.000 2.114 239 Y HA -0.130 4.409 4.550 -0.019 0.000 0.284 239 Y C 1.791 177.783 175.900 0.154 0.000 1.143 239 Y CA 1.373 59.523 58.100 0.083 0.000 1.135 239 Y CB -0.633 37.824 38.460 -0.006 0.000 0.980 239 Y HN 0.544 nan 8.280 nan 0.000 0.499 240 L N 0.263 121.585 121.223 0.165 0.000 1.990 240 L HA -0.260 4.068 4.340 -0.019 0.000 0.213 240 L C 2.245 179.225 176.870 0.183 0.000 1.072 240 L CA 1.773 56.691 54.840 0.131 0.000 0.755 240 L CB -1.163 41.052 42.059 0.260 0.000 0.889 240 L HN 0.289 nan 8.230 nan 0.000 0.432 241 I N -0.377 120.379 120.570 0.311 0.000 2.264 241 I HA -0.309 3.849 4.170 -0.019 0.000 0.248 241 I C 2.458 178.769 176.117 0.323 0.000 1.111 241 I CA 1.355 62.828 61.300 0.288 0.000 1.382 241 I CB -1.195 36.907 38.000 0.171 0.000 1.060 241 I HN 0.383 nan 8.210 nan 0.000 0.418 242 K N 0.391 120.895 120.400 0.174 0.000 2.103 242 K HA -0.206 4.103 4.320 -0.019 0.000 0.207 242 K C 2.046 178.693 176.600 0.078 0.000 1.048 242 K CA 1.280 57.645 56.287 0.129 0.000 0.930 242 K CB -0.140 32.379 32.500 0.030 0.000 0.716 242 K HN 0.462 nan 8.250 nan 0.000 0.444 243 Q N -0.125 119.641 119.800 -0.057 0.000 2.297 243 Q HA -0.028 4.300 4.340 -0.019 0.000 0.204 243 Q C 1.851 177.874 176.000 0.039 0.000 0.962 243 Q CA 0.659 56.420 55.803 -0.070 0.000 0.879 243 Q CB 0.216 28.843 28.738 -0.185 0.000 0.947 243 Q HN 0.126 nan 8.270 nan 0.000 0.462 244 R N -0.366 120.204 120.500 0.116 0.000 2.193 244 R HA 0.032 4.360 4.340 -0.019 0.000 0.213 244 R C 0.034 176.301 176.300 -0.056 0.000 1.055 244 R CA 0.639 56.800 56.100 0.102 0.000 0.995 244 R CB 0.248 30.632 30.300 0.140 0.000 0.893 244 R HN 0.155 nan 8.270 nan 0.000 0.459 245 F N 1.505 121.558 119.950 0.172 0.000 2.371 245 F HA 0.359 4.874 4.527 -0.020 0.000 0.343 245 F C -2.111 173.713 175.800 0.039 0.000 1.150 245 F CA -2.688 55.373 58.000 0.103 0.000 1.220 245 F CB 1.139 40.200 39.000 0.101 0.000 1.475 245 F HN -0.265 nan 8.300 nan 0.000 0.521 246 P HA 0.102 nan 4.420 nan 0.000 0.265 246 P C 0.977 178.325 177.300 0.079 0.000 1.193 246 P CA 1.027 64.170 63.100 0.072 0.000 0.765 246 P CB 0.804 32.518 31.700 0.022 0.000 0.823 247 G N 1.869 110.709 108.800 0.067 0.000 2.196 247 G HA2 -0.320 3.629 3.960 -0.019 0.000 0.268 247 G HA3 -0.320 3.629 3.960 -0.019 0.000 0.268 247 G C 0.204 175.144 174.900 0.066 0.000 0.975 247 G CA 0.254 45.389 45.100 0.058 0.000 0.648 247 G HN 0.453 nan 8.290 nan 0.000 0.538 248 M N 1.018 120.672 119.600 0.090 0.000 2.359 248 M HA 0.537 5.005 4.480 -0.019 0.000 0.322 248 M C 0.835 177.170 176.300 0.057 0.000 1.166 248 M CA 0.091 55.434 55.300 0.072 0.000 1.067 248 M CB 1.527 34.176 32.600 0.083 0.000 1.523 248 M HN 0.319 nan 8.290 nan 0.000 0.467 249 T N -2.271 112.303 114.554 0.033 0.000 2.918 249 T HA 0.400 4.739 4.350 -0.019 0.000 0.286 249 T C -2.306 172.402 174.700 0.013 0.000 1.026 249 T CA -2.006 60.114 62.100 0.033 0.000 1.031 249 T CB 1.380 70.266 68.868 0.032 0.000 1.046 249 T HN 0.337 nan 8.240 nan 0.000 0.479 250 P HA -0.285 nan 4.420 nan 0.000 0.224 250 P C 1.478 178.778 177.300 0.000 0.000 1.154 250 P CA 2.076 65.192 63.100 0.026 0.000 0.868 250 P CB -0.149 31.585 31.700 0.055 0.000 0.782 251 A N -1.157 121.663 122.820 0.001 0.000 1.872 251 A HA -0.214 4.094 4.320 -0.019 0.000 0.214 251 A C 2.211 179.778 177.584 -0.027 0.000 1.187 251 A CA 1.512 53.545 52.037 -0.008 0.000 0.614 251 A CB -1.079 17.922 19.000 0.002 0.000 0.826 251 A HN 0.201 nan 8.150 nan 0.000 0.442 252 Q N -0.180 119.605 119.800 -0.025 0.000 2.079 252 Q HA -0.068 4.260 4.340 -0.019 0.000 0.200 252 Q C 1.988 177.944 176.000 -0.073 0.000 0.974 252 Q CA 1.513 57.302 55.803 -0.023 0.000 0.840 252 Q CB -0.363 28.376 28.738 0.002 0.000 0.898 252 Q HN 0.707 nan 8.270 nan 0.000 0.430 253 I N 0.499 120.965 120.570 -0.173 0.000 2.052 253 I HA -0.360 3.799 4.170 -0.019 0.000 0.235 253 I C 2.633 178.572 176.117 -0.296 0.000 1.046 253 I CA 1.485 62.526 61.300 -0.432 0.000 1.308 253 I CB -0.368 37.341 38.000 -0.484 0.000 1.031 253 I HN 0.174 nan 8.210 nan 0.000 0.395 254 R N 0.834 121.234 120.500 -0.166 0.000 2.134 254 R HA -0.234 4.094 4.340 -0.019 0.000 0.248 254 R C 2.492 178.706 176.300 -0.145 0.000 1.143 254 R CA 1.880 57.905 56.100 -0.126 0.000 0.957 254 R CB -0.177 30.101 30.300 -0.035 0.000 0.867 254 R HN 0.306 nan 8.270 nan 0.000 0.441 255 R N -1.248 119.192 120.500 -0.101 0.000 2.092 255 R HA -0.184 4.144 4.340 -0.019 0.000 0.231 255 R C 2.227 178.450 176.300 -0.127 0.000 1.119 255 R CA 1.557 57.599 56.100 -0.097 0.000 0.970 255 R CB -0.508 29.756 30.300 -0.059 0.000 0.864 255 R HN 0.369 nan 8.270 nan 0.000 0.440 256 Y N 1.412 121.563 120.300 -0.248 0.000 2.200 256 Y HA -0.124 4.415 4.550 -0.019 0.000 0.290 256 Y C 2.238 177.850 175.900 -0.480 0.000 1.137 256 Y CA 1.146 59.080 58.100 -0.277 0.000 1.163 256 Y CB -0.345 38.016 38.460 -0.165 0.000 0.988 256 Y HN 0.018 nan 8.280 nan 0.000 0.518 257 A N 0.392 123.055 122.820 -0.262 0.000 2.125 257 A HA -0.169 4.139 4.320 -0.019 0.000 0.219 257 A C 1.926 179.254 177.584 -0.427 0.000 1.156 257 A CA 1.508 53.241 52.037 -0.506 0.000 0.671 257 A CB -0.712 17.729 19.000 -0.933 0.000 0.794 257 A HN 0.680 nan 8.150 nan 0.000 0.459 258 E N 0.021 120.014 120.200 -0.344 0.000 2.331 258 E HA -0.240 4.098 4.350 -0.019 0.000 0.199 258 E C 1.940 178.371 176.600 -0.281 0.000 1.008 258 E CA 1.142 57.396 56.400 -0.244 0.000 0.843 258 E CB -0.262 29.321 29.700 -0.195 0.000 0.761 258 E HN 0.858 nan 8.360 nan 0.000 0.507 259 R N 0.282 120.483 120.500 -0.499 0.000 2.285 259 R HA -0.080 4.249 4.340 -0.019 0.000 0.213 259 R C 0.936 177.026 176.300 -0.350 0.000 1.068 259 R CA 0.688 56.480 56.100 -0.513 0.000 1.004 259 R CB -0.056 29.771 30.300 -0.787 0.000 0.873 259 R HN 0.206 nan 8.270 nan 0.000 0.467 260 W N 2.095 123.354 121.300 -0.069 0.000 3.239 260 W HA 0.319 4.964 4.660 -0.024 0.000 0.348 260 W C -0.223 176.292 176.519 -0.007 0.000 1.183 260 W CA -1.041 56.306 57.345 0.003 0.000 1.819 260 W CB 0.081 29.567 29.460 0.044 0.000 1.091 260 W HN -0.053 nan 8.180 nan 0.000 0.629 261 K N 2.356 122.800 120.400 0.073 0.000 2.436 261 K HA -0.015 4.294 4.320 -0.019 0.000 0.275 261 K C -1.233 175.294 176.600 -0.121 0.000 0.999 261 K CA -0.449 55.809 56.287 -0.047 0.000 0.980 261 K CB 0.769 33.212 32.500 -0.094 0.000 0.919 261 K HN -0.192 nan 8.250 nan 0.000 0.484 262 P HA 0.058 nan 4.420 nan 0.000 0.259 262 P C -0.912 175.980 177.300 -0.680 0.000 1.530 262 P CA 0.003 62.758 63.100 -0.575 0.000 1.022 262 P CB -0.006 31.224 31.700 -0.783 0.000 1.514 263 W N 0.160 121.543 121.300 0.139 0.000 1.931 263 W HA 0.444 5.098 4.660 -0.010 0.000 0.346 263 W C 1.593 178.226 176.519 0.191 0.000 0.775 263 W CA -0.714 56.746 57.345 0.191 0.000 2.738 263 W CB 0.342 29.930 29.460 0.214 0.000 1.908 263 W HN -0.142 nan 8.180 nan 0.000 0.665 264 R N -0.204 120.472 120.500 0.294 0.000 2.115 264 R HA -0.105 4.223 4.340 -0.019 0.000 0.230 264 R C 2.109 178.581 176.300 0.287 0.000 1.111 264 R CA 1.478 57.779 56.100 0.336 0.000 0.976 264 R CB -0.075 30.397 30.300 0.286 0.000 0.870 264 R HN 0.091 nan 8.270 nan 0.000 0.445 265 S N -0.223 115.536 115.700 0.098 0.000 2.368 265 S HA -0.148 4.310 4.470 -0.019 0.000 0.225 265 S C 1.438 175.919 174.600 -0.198 0.000 1.030 265 S CA 1.226 59.350 58.200 -0.127 0.000 0.999 265 S CB -0.217 62.810 63.200 -0.288 0.000 0.844 265 S HN 0.317 nan 8.310 nan 0.000 0.459 266 Y N 1.631 121.953 120.300 0.037 0.000 2.163 266 Y HA -0.013 4.523 4.550 -0.024 0.000 0.288 266 Y C 2.677 178.570 175.900 -0.011 0.000 1.136 266 Y CA 0.440 58.517 58.100 -0.039 0.000 1.147 266 Y CB -1.101 37.344 38.460 -0.026 0.000 0.987 266 Y HN 0.239 nan 8.280 nan 0.000 0.509 267 A N 0.090 122.965 122.820 0.091 0.000 1.927 267 A HA -0.257 4.051 4.320 -0.019 0.000 0.220 267 A C 2.251 179.725 177.584 -0.185 0.000 1.185 267 A CA 1.999 53.874 52.037 -0.270 0.000 0.639 267 A CB -1.231 17.397 19.000 -0.620 0.000 0.820 267 A HN 0.459 nan 8.150 nan 0.000 0.451 268 L N -0.378 120.805 121.223 -0.067 0.000 2.012 268 L HA -0.156 4.172 4.340 -0.019 0.000 0.210 268 L C 2.372 179.078 176.870 -0.273 0.000 1.073 268 L CA 1.910 56.500 54.840 -0.416 0.000 0.748 268 L CB -0.449 41.149 42.059 -0.768 0.000 0.891 268 L HN 0.430 nan 8.230 nan 0.000 0.431 269 L N -1.307 119.848 121.223 -0.113 0.000 2.012 269 L HA -0.273 4.055 4.340 -0.019 0.000 0.210 269 L C 2.520 179.432 176.870 0.071 0.000 1.073 269 L CA 1.620 56.521 54.840 0.102 0.000 0.748 269 L CB -0.854 41.132 42.059 -0.121 0.000 0.891 269 L HN 0.381 nan 8.230 nan 0.000 0.431 270 H N -0.396 118.598 119.070 -0.127 0.000 2.290 270 H HA -0.191 4.353 4.556 -0.020 0.000 0.298 270 H C 2.298 177.553 175.328 -0.122 0.000 1.087 270 H CA 2.150 58.094 56.048 -0.174 0.000 1.291 270 H CB -0.133 29.453 29.762 -0.293 0.000 1.369 270 H HN 0.191 nan 8.280 nan 0.000 0.492 271 I N -0.765 119.699 120.570 -0.177 0.000 2.163 271 I HA -0.332 3.827 4.170 -0.019 0.000 0.243 271 I C 2.034 178.181 176.117 0.049 0.000 1.085 271 I CA 0.827 61.909 61.300 -0.364 0.000 1.347 271 I CB -0.272 37.335 38.000 -0.655 0.000 1.044 271 I HN 0.409 nan 8.210 nan 0.000 0.408 272 W N 1.099 122.401 121.300 0.003 0.000 2.318 272 W HA -0.231 4.418 4.660 -0.017 0.000 0.313 272 W C 1.313 177.832 176.519 0.000 0.000 1.221 272 W CA 1.148 58.533 57.345 0.067 0.000 1.266 272 W CB -0.892 28.725 29.460 0.262 0.000 1.150 272 W HN 0.144 nan 8.180 nan 0.000 0.496 273 Y N -0.095 120.395 120.300 0.316 0.000 2.880 273 Y HA 0.273 4.811 4.550 -0.019 0.000 0.386 273 Y C 0.039 176.040 175.900 0.168 0.000 1.172 273 Y CA 0.130 58.378 58.100 0.246 0.000 1.770 273 Y CB -0.251 38.438 38.460 0.382 0.000 1.809 273 Y HN -0.372 nan 8.280 nan 0.000 0.472 274 T N -0.075 114.605 114.554 0.209 0.000 3.201 274 T HA 0.059 4.398 4.350 -0.019 0.000 0.338 274 T C 0.922 175.730 174.700 0.180 0.000 1.095 274 T CA -0.608 61.614 62.100 0.203 0.000 1.426 274 T CB 0.571 69.575 68.868 0.228 0.000 0.956 274 T HN 0.594 nan 8.240 nan 0.000 0.551 275 E N 2.608 122.884 120.200 0.127 0.000 2.786 275 E HA -0.305 4.034 4.350 -0.019 0.000 0.237 275 E C 1.098 177.755 176.600 0.095 0.000 0.950 275 E CA 2.451 58.904 56.400 0.089 0.000 1.380 275 E CB -0.438 29.308 29.700 0.077 0.000 1.351 275 E HN 0.662 nan 8.360 nan 0.000 0.484 276 G N -0.267 108.596 108.800 0.105 0.000 4.975 276 G HA2 0.258 4.206 3.960 -0.019 0.000 0.312 276 G HA3 0.258 4.206 3.960 -0.019 0.000 0.312 276 G C -0.988 173.972 174.900 0.101 0.000 1.425 276 G CA -0.309 44.840 45.100 0.081 0.000 1.076 276 G HN 0.326 nan 8.290 nan 0.000 0.586 277 W N 2.082 123.369 121.300 -0.021 0.000 2.137 277 W HA 0.502 5.151 4.660 -0.019 0.000 0.344 277 W C 0.393 176.852 176.519 -0.101 0.000 1.286 277 W CA -0.016 57.306 57.345 -0.040 0.000 1.240 277 W CB 0.785 30.226 29.460 -0.032 0.000 1.141 277 W HN 0.434 nan 8.180 nan 0.000 0.579 278 Q N 5.870 125.051 119.800 -1.033 0.000 2.320 278 Q HA 0.427 4.755 4.340 -0.019 0.000 0.272 278 Q C -2.718 172.380 176.000 -1.504 0.000 1.023 278 Q CA -2.054 53.176 55.803 -0.956 0.000 0.855 278 Q CB 2.225 30.695 28.738 -0.446 0.000 1.367 278 Q HN 0.214 nan 8.270 nan 0.000 0.406 279 P HA -0.018 nan 4.420 nan 0.000 0.273 279 P C -0.747 176.361 177.300 -0.321 0.000 1.258 279 P CA -0.014 62.655 63.100 -0.718 0.000 0.802 279 P CB 0.480 31.895 31.700 -0.475 0.000 1.040 280 D N 0.227 120.641 120.400 0.024 0.000 2.304 280 D HA 0.089 4.717 4.640 -0.019 0.000 0.250 280 D C 0.141 176.458 176.300 0.027 0.000 1.107 280 D CA -0.071 53.947 54.000 0.030 0.000 0.885 280 D CB 0.312 41.177 40.800 0.108 0.000 1.192 280 D HN 0.323 nan 8.370 nan 0.000 0.436 281 E N 0.549 120.740 120.200 -0.015 0.000 3.311 281 E HA 0.151 4.489 4.350 -0.019 0.000 0.264 281 E C -0.242 176.368 176.600 0.017 0.000 0.875 281 E CA 0.473 56.867 56.400 -0.010 0.000 0.969 281 E CB 0.206 29.898 29.700 -0.014 0.000 0.910 281 E HN 0.502 nan 8.360 nan 0.000 0.548 282 A N 0.000 122.830 122.820 0.017 0.000 2.254 282 A HA 0.000 4.308 4.320 -0.019 0.000 0.244 282 A CA 0.000 52.054 52.037 0.029 0.000 0.836 282 A CB 0.000 19.034 19.000 0.057 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486