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 3cwa_1_D 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 0.000 176.164 176.300 -0.227 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 Y N 0.812 121.142 120.300 0.051 0.000 2.344 2 Y HA 0.820 5.371 4.550 0.001 0.000 0.330 2 Y C 1.156 177.128 175.900 0.120 0.000 1.330 2 Y CA 0.063 58.203 58.100 0.067 0.000 1.479 2 Y CB 0.948 39.442 38.460 0.057 0.000 1.428 2 Y HN 0.594 nan 8.280 nan 0.000 0.544 3 T N 1.412 116.142 114.554 0.293 0.000 3.041 3 T HA 0.649 4.999 4.350 0.001 0.000 0.321 3 T C -1.776 172.996 174.700 0.119 0.000 1.184 3 T CA -0.669 61.548 62.100 0.194 0.000 1.050 3 T CB 0.335 69.320 68.868 0.196 0.000 1.159 3 T HN 0.519 nan 8.240 nan 0.000 0.469 4 L N 4.061 125.327 121.223 0.072 0.000 2.401 4 L HA 0.592 4.932 4.340 0.001 0.000 0.266 4 L C 0.275 177.184 176.870 0.066 0.000 0.991 4 L CA -1.108 53.783 54.840 0.086 0.000 0.818 4 L CB 2.384 44.523 42.059 0.134 0.000 1.321 4 L HN 0.672 nan 8.230 nan 0.000 0.413 5 N N 0.771 119.510 118.700 0.066 0.000 2.493 5 N HA 0.573 5.314 4.740 0.001 0.000 0.275 5 N C -1.501 174.128 175.510 0.199 0.000 1.186 5 N CA -0.411 52.659 53.050 0.032 0.000 0.978 5 N CB 1.297 39.786 38.487 0.003 0.000 1.184 5 N HN 0.503 nan 8.380 nan 0.000 0.487 6 W N 0.093 121.447 121.300 0.090 0.000 3.213 6 W HA 0.364 5.024 4.660 0.001 0.000 0.318 6 W C -1.909 174.655 176.519 0.075 0.000 1.248 6 W CA -0.839 56.572 57.345 0.109 0.000 1.187 6 W CB 0.295 29.862 29.460 0.179 0.000 1.403 6 W HN 0.332 nan 8.180 nan 0.000 0.556 7 Q N 2.824 122.876 119.800 0.420 0.000 2.230 7 Q HA 0.518 4.858 4.340 0.001 0.000 0.253 7 Q C -2.262 173.925 176.000 0.312 0.000 0.919 7 Q CA -1.763 54.164 55.803 0.208 0.000 0.908 7 Q CB 1.751 30.541 28.738 0.086 0.000 1.245 7 Q HN 0.120 nan 8.270 nan 0.000 0.437 8 P HA 0.200 nan 4.420 nan 0.000 0.279 8 P C -2.469 174.821 177.300 -0.016 0.000 1.252 8 P CA -1.323 61.797 63.100 0.032 0.000 0.811 8 P CB 0.377 31.915 31.700 -0.270 0.000 1.035 9 P HA 0.259 nan 4.420 nan 0.000 0.281 9 P C -1.682 175.603 177.300 -0.026 0.000 1.264 9 P CA -0.247 62.862 63.100 0.016 0.000 0.824 9 P CB 0.778 32.465 31.700 -0.021 0.000 1.092 10 Y N 0.331 120.543 120.300 -0.148 0.000 2.331 10 Y HA 0.217 4.768 4.550 0.001 0.000 0.326 10 Y C -0.514 175.144 175.900 -0.404 0.000 1.020 10 Y CA -0.964 56.846 58.100 -0.483 0.000 1.136 10 Y CB 1.113 38.936 38.460 -1.062 0.000 1.157 10 Y HN 0.249 nan 8.280 nan 0.000 0.444 11 D N 5.223 125.486 120.400 -0.227 0.000 2.508 11 D HA 0.004 4.644 4.640 0.001 0.000 0.224 11 D C 0.429 176.785 176.300 0.093 0.000 1.171 11 D CA 0.138 54.122 54.000 -0.027 0.000 1.006 11 D CB 0.072 40.810 40.800 -0.104 0.000 1.073 11 D HN 0.763 nan 8.370 nan 0.000 0.513 12 W N 1.501 122.941 121.300 0.234 0.000 2.358 12 W HA -0.191 4.469 4.660 0.001 0.000 0.303 12 W C 2.751 179.350 176.519 0.134 0.000 1.208 12 W CA 0.812 58.239 57.345 0.137 0.000 1.274 12 W CB -0.323 29.086 29.460 -0.085 0.000 1.138 12 W HN 0.294 nan 8.180 nan 0.000 0.515 13 S N -0.489 115.415 115.700 0.339 0.000 2.365 13 S HA -0.306 4.164 4.470 0.001 0.000 0.225 13 S C 1.566 176.290 174.600 0.206 0.000 1.039 13 S CA 1.845 60.188 58.200 0.238 0.000 1.033 13 S CB -0.805 62.515 63.200 0.199 0.000 0.887 13 S HN 0.438 nan 8.310 nan 0.000 0.447 14 W N 1.204 122.526 121.300 0.038 0.000 2.358 14 W HA -0.127 4.533 4.660 0.001 0.000 0.303 14 W C 2.262 178.762 176.519 -0.031 0.000 1.208 14 W CA 1.944 59.270 57.345 -0.031 0.000 1.274 14 W CB -0.517 28.865 29.460 -0.130 0.000 1.138 14 W HN 0.413 nan 8.180 nan 0.000 0.515 15 M N 0.524 120.234 119.600 0.182 0.000 2.067 15 M HA -0.163 4.317 4.480 0.001 0.000 0.260 15 M C 1.998 178.316 176.300 0.031 0.000 1.069 15 M CA 2.057 57.373 55.300 0.026 0.000 1.117 15 M CB -1.166 31.534 32.600 0.167 0.000 1.334 15 M HN 0.120 nan 8.290 nan 0.000 0.407 16 L N -0.497 120.838 121.223 0.187 0.000 2.079 16 L HA -0.124 4.217 4.340 0.001 0.000 0.210 16 L C 2.495 179.407 176.870 0.071 0.000 1.081 16 L CA 1.249 56.210 54.840 0.202 0.000 0.752 16 L CB -1.669 40.527 42.059 0.227 0.000 0.896 16 L HN 0.595 nan 8.230 nan 0.000 0.433 17 G N -0.241 108.544 108.800 -0.026 0.000 2.418 17 G HA2 -0.330 3.631 3.960 0.001 0.000 0.217 17 G HA3 -0.330 3.631 3.960 0.001 0.000 0.217 17 G C 1.475 176.275 174.900 -0.166 0.000 1.158 17 G CA 0.586 45.628 45.100 -0.098 0.000 0.771 17 G HN 0.320 nan 8.290 nan 0.000 0.545 18 F N 1.142 120.785 119.950 -0.512 0.000 2.186 18 F HA 0.099 4.627 4.527 0.001 0.000 0.299 18 F C 2.328 177.985 175.800 -0.238 0.000 1.090 18 F CA 1.029 58.721 58.000 -0.513 0.000 1.307 18 F CB -0.079 38.357 39.000 -0.941 0.000 1.019 18 F HN 0.045 nan 8.300 nan 0.000 0.489 19 L N -0.409 120.889 121.223 0.124 0.000 2.131 19 L HA -0.057 4.283 4.340 0.001 0.000 0.206 19 L C 2.783 179.699 176.870 0.076 0.000 1.087 19 L CA 0.879 55.805 54.840 0.144 0.000 0.767 19 L CB -1.170 41.008 42.059 0.197 0.000 0.917 19 L HN 0.192 nan 8.230 nan 0.000 0.441 20 A N 0.422 123.269 122.820 0.045 0.000 1.902 20 A HA -0.189 4.131 4.320 0.001 0.000 0.217 20 A C 2.523 180.082 177.584 -0.041 0.000 1.181 20 A CA 1.798 53.843 52.037 0.014 0.000 0.623 20 A CB -0.686 18.316 19.000 0.003 0.000 0.818 20 A HN 0.384 nan 8.150 nan 0.000 0.443 21 A N -0.664 122.093 122.820 -0.105 0.000 2.019 21 A HA -0.099 4.221 4.320 0.001 0.000 0.219 21 A C 2.149 179.651 177.584 -0.137 0.000 1.164 21 A CA 1.538 53.493 52.037 -0.136 0.000 0.644 21 A CB -0.292 18.588 19.000 -0.201 0.000 0.805 21 A HN 0.530 nan 8.150 nan 0.000 0.449 22 R N -0.670 119.741 120.500 -0.149 0.000 2.362 22 R HA 0.360 4.701 4.340 0.001 0.000 0.227 22 R C 0.681 176.976 176.300 -0.009 0.000 0.905 22 R CA 0.336 56.375 56.100 -0.102 0.000 1.067 22 R CB 0.065 30.273 30.300 -0.154 0.000 1.078 22 R HN 0.400 nan 8.270 nan 0.000 0.516 23 A N 1.230 124.058 122.820 0.013 0.000 2.584 23 A HA 0.089 4.409 4.320 0.001 0.000 0.239 23 A C 0.179 177.792 177.584 0.048 0.000 1.043 23 A CA 0.204 52.273 52.037 0.053 0.000 0.756 23 A CB 0.259 19.280 19.000 0.036 0.000 0.963 23 A HN 0.037 nan 8.150 nan 0.000 0.511 24 V N 3.767 123.730 119.914 0.081 0.000 2.350 24 V HA 0.253 4.373 4.120 0.001 0.000 0.276 24 V C 0.966 177.105 176.094 0.074 0.000 1.028 24 V CA -0.190 62.164 62.300 0.090 0.000 0.860 24 V CB 1.183 33.100 31.823 0.157 0.000 0.990 24 V HN 1.046 nan 8.190 nan 0.000 0.453 25 S N 4.281 120.006 115.700 0.042 0.000 2.626 25 S HA 0.075 4.545 4.470 0.001 0.000 0.303 25 S C 1.248 175.866 174.600 0.029 0.000 1.256 25 S CA 0.935 59.147 58.200 0.020 0.000 1.069 25 S CB -0.058 63.145 63.200 0.004 0.000 0.807 25 S HN 1.192 nan 8.310 nan 0.000 0.500 26 S N 1.745 117.447 115.700 0.003 0.000 2.105 26 S HA -0.180 4.291 4.470 0.001 0.000 0.242 26 S C 0.991 175.670 174.600 0.131 0.000 1.128 26 S CA 1.169 59.369 58.200 -0.000 0.000 1.482 26 S CB -1.590 61.619 63.200 0.015 0.000 1.865 26 S HN 0.656 nan 8.310 nan 0.000 0.577 27 V N 1.055 121.069 119.914 0.166 0.000 2.436 27 V HA 0.159 4.279 4.120 0.001 0.000 0.240 27 V C 0.824 177.060 176.094 0.236 0.000 1.040 27 V CA 1.328 63.771 62.300 0.239 0.000 1.052 27 V CB -0.072 31.892 31.823 0.234 0.000 0.707 27 V HN 0.509 nan 8.190 nan 0.000 0.469 28 E N -0.481 119.803 120.200 0.138 0.000 2.244 28 E HA 0.578 4.929 4.350 0.001 0.000 0.266 28 E C -1.073 175.522 176.600 -0.007 0.000 0.914 28 E CA -0.366 56.039 56.400 0.008 0.000 0.794 28 E CB 1.982 31.673 29.700 -0.014 0.000 1.210 28 E HN 0.082 nan 8.360 nan 0.000 0.414 29 T N 1.299 115.784 114.554 -0.116 0.000 2.906 29 T HA 0.353 4.704 4.350 0.001 0.000 0.302 29 T C -0.986 173.554 174.700 -0.267 0.000 1.002 29 T CA -0.568 61.473 62.100 -0.097 0.000 0.988 29 T CB 0.864 69.763 68.868 0.052 0.000 0.972 29 T HN 0.168 nan 8.240 nan 0.000 0.447 30 V N 2.535 122.334 119.914 -0.191 0.000 2.495 30 V HA 0.960 5.081 4.120 0.001 0.000 0.298 30 V C 0.092 176.059 176.094 -0.211 0.000 1.031 30 V CA -0.740 61.455 62.300 -0.175 0.000 0.871 30 V CB 1.406 33.241 31.823 0.020 0.000 0.988 30 V HN 1.048 nan 8.190 nan 0.000 0.432 31 A N 2.554 125.185 122.820 -0.315 0.000 2.530 31 A HA 0.739 5.059 4.320 0.001 0.000 0.288 31 A C 0.213 177.748 177.584 -0.082 0.000 1.172 31 A CA -0.328 51.581 52.037 -0.213 0.000 0.733 31 A CB 1.369 20.178 19.000 -0.319 0.000 1.320 31 A HN 0.845 nan 8.150 nan 0.000 0.419 32 D N -0.213 120.190 120.400 0.004 0.000 2.371 32 D HA -0.044 4.597 4.640 0.001 0.000 0.221 32 D C 1.169 177.508 176.300 0.065 0.000 0.986 32 D CA 1.383 55.413 54.000 0.051 0.000 0.899 32 D CB 0.006 40.843 40.800 0.062 0.000 0.902 32 D HN 0.401 nan 8.370 nan 0.000 0.530 33 S N -1.646 114.107 115.700 0.088 0.000 2.666 33 S HA 0.247 4.718 4.470 0.001 0.000 0.239 33 S C -0.080 174.630 174.600 0.184 0.000 1.031 33 S CA -0.732 57.535 58.200 0.112 0.000 1.015 33 S CB -0.442 62.846 63.200 0.146 0.000 0.981 33 S HN 0.478 nan 8.310 nan 0.000 0.547 34 Y N -1.612 118.693 120.300 0.008 0.000 2.662 34 Y HA 0.708 5.258 4.550 0.001 0.000 0.334 34 Y C -1.853 174.134 175.900 0.145 0.000 1.185 34 Y CA -2.223 55.894 58.100 0.028 0.000 1.074 34 Y CB 0.232 38.701 38.460 0.016 0.000 1.330 34 Y HN 0.071 nan 8.280 nan 0.000 0.458 35 Y N 2.277 122.619 120.300 0.069 0.000 2.429 35 Y HA 0.928 5.478 4.550 0.001 0.000 0.342 35 Y C -1.094 174.931 175.900 0.209 0.000 1.004 35 Y CA -0.584 57.574 58.100 0.097 0.000 1.075 35 Y CB 1.884 40.554 38.460 0.349 0.000 1.214 35 Y HN 1.137 nan 8.280 nan 0.000 0.455 36 A N 5.889 128.438 122.820 -0.452 0.000 2.574 36 A HA 0.927 5.248 4.320 0.001 0.000 0.297 36 A C -1.525 175.821 177.584 -0.396 0.000 1.062 36 A CA -0.892 51.034 52.037 -0.186 0.000 0.686 36 A CB 1.810 20.882 19.000 0.120 0.000 1.285 36 A HN 0.970 nan 8.150 nan 0.000 0.403 37 R N -0.406 119.920 120.500 -0.290 0.000 2.728 37 R HA 0.655 4.995 4.340 0.001 0.000 0.274 37 R C -0.498 175.618 176.300 -0.307 0.000 1.032 37 R CA -0.081 55.881 56.100 -0.230 0.000 0.866 37 R CB 0.692 30.956 30.300 -0.060 0.000 1.263 37 R HN 1.193 nan 8.270 nan 0.000 0.475 38 S N 0.973 116.559 115.700 -0.190 0.000 2.593 38 S HA 0.558 5.028 4.470 0.001 0.000 0.269 38 S C -0.201 174.390 174.600 -0.014 0.000 1.334 38 S CA -0.576 57.544 58.200 -0.133 0.000 1.015 38 S CB 0.982 64.220 63.200 0.063 0.000 0.912 38 S HN 0.538 nan 8.310 nan 0.000 0.541 39 L N 1.034 122.261 121.223 0.006 0.000 2.543 39 L HA 0.704 5.044 4.340 0.001 0.000 0.265 39 L C -0.737 176.184 176.870 0.085 0.000 0.945 39 L CA -0.229 54.644 54.840 0.055 0.000 0.869 39 L CB 1.553 43.632 42.059 0.034 0.000 1.294 39 L HN 1.102 nan 8.230 nan 0.000 0.405 40 A N 4.193 127.082 122.820 0.115 0.000 2.342 40 A HA 0.881 5.202 4.320 0.001 0.000 0.323 40 A C -1.381 176.280 177.584 0.128 0.000 1.125 40 A CA -0.522 51.592 52.037 0.128 0.000 0.785 40 A CB 1.674 20.758 19.000 0.140 0.000 1.221 40 A HN 0.534 nan 8.150 nan 0.000 0.463 41 V N 3.029 123.031 119.914 0.148 0.000 2.439 41 V HA 0.605 4.725 4.120 0.001 0.000 0.277 41 V C 0.909 177.116 176.094 0.188 0.000 1.008 41 V CA 0.435 62.824 62.300 0.148 0.000 0.846 41 V CB 0.063 31.965 31.823 0.131 0.000 1.031 41 V HN 2.156 nan 8.190 nan 0.000 0.441 42 G N 4.784 113.662 108.800 0.131 0.000 2.536 42 G HA2 -0.268 3.692 3.960 0.001 0.000 0.280 42 G HA3 -0.268 3.692 3.960 0.001 0.000 0.280 42 G C 0.521 175.453 174.900 0.053 0.000 1.152 42 G CA 0.761 45.923 45.100 0.103 0.000 0.970 42 G HN 0.625 nan 8.290 nan 0.000 0.549 43 E N -0.068 120.109 120.200 -0.039 0.000 2.474 43 E HA 0.251 4.601 4.350 0.001 0.000 0.195 43 E C -0.161 176.300 176.600 -0.232 0.000 1.039 43 E CA -0.192 56.117 56.400 -0.151 0.000 0.881 43 E CB 0.295 29.855 29.700 -0.233 0.000 0.970 43 E HN 0.417 nan 8.360 nan 0.000 0.486 44 Y N 1.245 121.574 120.300 0.048 0.000 2.319 44 Y HA 0.303 4.854 4.550 0.001 0.000 0.328 44 Y C 0.490 176.424 175.900 0.057 0.000 1.133 44 Y CA -0.125 58.005 58.100 0.051 0.000 1.265 44 Y CB 0.753 39.240 38.460 0.045 0.000 1.218 44 Y HN -0.225 nan 8.280 nan 0.000 0.508 45 R N 1.255 121.873 120.500 0.197 0.000 2.740 45 R HA 0.813 5.153 4.340 0.001 0.000 0.273 45 R C -0.439 175.943 176.300 0.136 0.000 0.998 45 R CA -0.948 55.238 56.100 0.144 0.000 0.900 45 R CB 2.456 32.826 30.300 0.116 0.000 1.223 45 R HN 0.869 nan 8.270 nan 0.000 0.466 46 G N 0.109 108.955 108.800 0.076 0.000 2.390 46 G HA2 0.402 4.363 3.960 0.001 0.000 0.291 46 G HA3 0.402 4.363 3.960 0.001 0.000 0.291 46 G C -1.909 172.883 174.900 -0.181 0.000 1.240 46 G CA -0.443 44.662 45.100 0.008 0.000 0.881 46 G HN 0.316 nan 8.290 nan 0.000 0.482 47 V N 0.495 120.176 119.914 -0.387 0.000 2.531 47 V HA 0.598 4.719 4.120 0.001 0.000 0.301 47 V C -0.153 175.732 176.094 -0.349 0.000 1.034 47 V CA -0.609 61.349 62.300 -0.569 0.000 0.865 47 V CB 1.515 32.680 31.823 -1.098 0.000 0.995 47 V HN 0.756 nan 8.190 nan 0.000 0.424 48 V N 3.183 122.962 119.914 -0.224 0.000 2.532 48 V HA 0.647 4.767 4.120 0.001 0.000 0.295 48 V C 0.180 176.265 176.094 -0.015 0.000 1.041 48 V CA -0.357 61.910 62.300 -0.054 0.000 0.926 48 V CB 1.662 33.518 31.823 0.055 0.000 0.992 48 V HN 0.874 nan 8.190 nan 0.000 0.457 49 T N 3.494 118.087 114.554 0.064 0.000 2.847 49 T HA 0.673 5.023 4.350 0.001 0.000 0.291 49 T C -0.198 174.616 174.700 0.191 0.000 0.998 49 T CA -0.225 61.955 62.100 0.133 0.000 0.967 49 T CB 1.436 70.337 68.868 0.055 0.000 0.954 49 T HN 1.027 nan 8.240 nan 0.000 0.441 50 A N 4.386 127.374 122.820 0.281 0.000 2.273 50 A HA 0.782 5.103 4.320 0.001 0.000 0.315 50 A C -0.337 177.292 177.584 0.075 0.000 1.256 50 A CA -0.631 51.521 52.037 0.192 0.000 0.851 50 A CB 0.098 19.268 19.000 0.282 0.000 1.172 50 A HN 0.879 nan 8.150 nan 0.000 0.508 51 I N 5.241 125.811 120.570 -0.000 0.000 2.382 51 I HA 0.314 4.484 4.170 0.001 0.000 0.285 51 I C -2.214 173.759 176.117 -0.239 0.000 1.007 51 I CA -2.222 59.043 61.300 -0.059 0.000 1.142 51 I CB 2.297 40.317 38.000 0.034 0.000 1.289 51 I HN 0.454 nan 8.210 nan 0.000 0.453 52 P HA 0.112 nan 4.420 nan 0.000 0.275 52 P C -1.071 176.049 177.300 -0.302 0.000 1.227 52 P CA -0.144 62.515 63.100 -0.735 0.000 0.781 52 P CB 1.329 31.910 31.700 -1.865 0.000 0.906 53 D N 2.687 123.001 120.400 -0.143 0.000 2.458 53 D HA 0.169 4.809 4.640 0.001 0.000 0.258 53 D C 1.334 177.631 176.300 -0.006 0.000 1.134 53 D CA -0.431 53.512 54.000 -0.095 0.000 0.915 53 D CB 0.039 40.713 40.800 -0.211 0.000 1.028 53 D HN 0.005 nan 8.370 nan 0.000 0.508 54 I N 2.031 122.685 120.570 0.139 0.000 2.286 54 I HA -0.173 3.998 4.170 0.001 0.000 0.248 54 I C 2.321 178.528 176.117 0.149 0.000 1.115 54 I CA 0.806 62.286 61.300 0.300 0.000 1.392 54 I CB -1.496 36.662 38.000 0.262 0.000 1.065 54 I HN 0.416 nan 8.210 nan 0.000 0.418 55 A N 0.869 123.708 122.820 0.032 0.000 1.873 55 A HA -0.222 4.098 4.320 0.001 0.000 0.218 55 A C 2.233 179.704 177.584 -0.188 0.000 1.193 55 A CA 1.856 53.868 52.037 -0.042 0.000 0.629 55 A CB -0.516 18.463 19.000 -0.035 0.000 0.826 55 A HN 0.294 nan 8.150 nan 0.000 0.447 56 R N -1.100 119.262 120.500 -0.230 0.000 2.586 56 R HA 0.259 4.599 4.340 0.001 0.000 0.306 56 R C -0.495 175.505 176.300 -0.499 0.000 1.079 56 R CA -0.165 55.718 56.100 -0.363 0.000 1.083 56 R CB -1.198 28.968 30.300 -0.224 0.000 1.306 56 R HN 0.781 nan 8.270 nan 0.000 0.567 57 H N -1.771 116.935 119.070 -0.606 0.000 2.594 57 H HA -0.217 4.340 4.556 0.001 0.000 0.316 57 H C -0.331 174.012 175.328 -1.642 0.000 1.107 57 H CA 0.918 56.173 56.048 -1.320 0.000 1.133 57 H CB -0.909 28.374 29.762 -0.799 0.000 1.459 57 H HN 0.162 nan 8.280 nan 0.000 0.411 58 T N 0.493 114.339 114.554 -1.181 0.000 2.916 58 T HA 0.562 4.913 4.350 0.001 0.000 0.292 58 T C -0.813 173.669 174.700 -0.362 0.000 1.064 58 T CA -0.813 60.888 62.100 -0.665 0.000 1.011 58 T CB 2.022 70.597 68.868 -0.489 0.000 1.152 58 T HN 0.179 nan 8.240 nan 0.000 0.510 59 L N 3.461 124.596 121.223 -0.147 0.000 2.372 59 L HA 0.470 4.811 4.340 0.001 0.000 0.274 59 L C -1.063 175.703 176.870 -0.174 0.000 0.988 59 L CA -0.450 54.337 54.840 -0.089 0.000 0.833 59 L CB 0.931 43.063 42.059 0.121 0.000 1.236 59 L HN 0.639 nan 8.230 nan 0.000 0.410 60 H N 6.382 125.446 119.070 -0.010 0.000 2.668 60 H HA 0.441 4.997 4.556 0.001 0.000 0.303 60 H C -0.432 174.922 175.328 0.042 0.000 1.074 60 H CA -0.336 55.718 56.048 0.011 0.000 1.406 60 H CB 1.138 30.884 29.762 -0.026 0.000 1.442 60 H HN 0.388 nan 8.280 nan 0.000 0.482 61 I N 3.033 123.736 120.570 0.222 0.000 2.404 61 I HA 0.169 4.339 4.170 0.001 0.000 0.293 61 I C 0.460 176.706 176.117 0.216 0.000 0.992 61 I CA -0.615 60.810 61.300 0.208 0.000 1.149 61 I CB 1.475 39.606 38.000 0.219 0.000 1.315 61 I HN 0.519 nan 8.210 nan 0.000 0.446 62 N N 5.999 124.790 118.700 0.152 0.000 2.269 62 N HA 0.716 5.456 4.740 0.001 0.000 0.304 62 N C -1.623 173.949 175.510 0.104 0.000 1.072 62 N CA -0.448 52.670 53.050 0.113 0.000 0.802 62 N CB 1.771 40.280 38.487 0.038 0.000 1.348 62 N HN 0.486 nan 8.380 nan 0.000 0.484 63 L N 1.324 122.621 121.223 0.122 0.000 2.354 63 L HA 0.577 4.917 4.340 0.001 0.000 0.269 63 L C 0.487 177.393 176.870 0.060 0.000 1.005 63 L CA -1.030 53.859 54.840 0.082 0.000 0.819 63 L CB 1.921 44.062 42.059 0.136 0.000 1.311 63 L HN 0.678 nan 8.230 nan 0.000 0.423 64 S N 0.826 116.533 115.700 0.013 0.000 2.626 64 S HA 0.327 4.798 4.470 0.001 0.000 0.257 64 S C 1.145 175.826 174.600 0.135 0.000 1.288 64 S CA -0.006 58.252 58.200 0.098 0.000 0.980 64 S CB 1.176 64.431 63.200 0.091 0.000 0.975 64 S HN 0.720 nan 8.310 nan 0.000 0.577 65 A N 0.778 123.702 122.820 0.172 0.000 1.930 65 A HA 0.171 4.491 4.320 0.001 0.000 0.217 65 A C 2.184 179.854 177.584 0.143 0.000 1.175 65 A CA 1.433 53.552 52.037 0.137 0.000 0.627 65 A CB -1.790 17.284 19.000 0.123 0.000 0.815 65 A HN 1.167 nan 8.150 nan 0.000 0.443 66 G N -0.860 108.046 108.800 0.176 0.000 2.535 66 G HA2 -0.006 3.955 3.960 0.001 0.000 0.218 66 G HA3 -0.006 3.955 3.960 0.001 0.000 0.218 66 G C 1.271 176.300 174.900 0.216 0.000 1.122 66 G CA 0.946 46.169 45.100 0.204 0.000 0.769 66 G HN 0.456 nan 8.290 nan 0.000 0.549 67 L N -0.794 120.509 121.223 0.133 0.000 2.609 67 L HA 0.212 4.552 4.340 0.001 0.000 0.230 67 L C 2.282 179.152 176.870 0.000 0.000 1.087 67 L CA -0.098 54.787 54.840 0.076 0.000 0.874 67 L CB 0.062 42.157 42.059 0.060 0.000 1.114 67 L HN -0.004 nan 8.230 nan 0.000 0.488 68 E N 0.930 121.156 120.200 0.043 0.000 2.147 68 E HA -0.228 4.123 4.350 0.001 0.000 0.199 68 E C -0.469 176.100 176.600 -0.051 0.000 1.005 68 E CA 1.579 58.006 56.400 0.046 0.000 0.810 68 E CB -1.251 28.500 29.700 0.085 0.000 0.736 68 E HN 0.407 nan 8.360 nan 0.000 0.460 69 P HA -0.105 nan 4.420 nan 0.000 0.220 69 P C 1.004 178.081 177.300 -0.371 0.000 1.148 69 P CA 1.135 64.050 63.100 -0.308 0.000 0.803 69 P CB 0.107 31.474 31.700 -0.555 0.000 0.782 70 V N -5.393 114.297 119.914 -0.373 0.000 2.887 70 V HA 0.583 4.704 4.120 0.001 0.000 0.370 70 V C 1.518 177.521 176.094 -0.151 0.000 1.322 70 V CA -0.027 62.122 62.300 -0.252 0.000 1.267 70 V CB -0.632 31.051 31.823 -0.233 0.000 1.344 70 V HN -0.068 nan 8.190 nan 0.000 0.573 71 A N 1.739 124.470 122.820 -0.147 0.000 1.884 71 A HA -0.132 4.189 4.320 0.001 0.000 0.219 71 A C 2.498 179.929 177.584 -0.254 0.000 1.197 71 A CA 2.873 54.792 52.037 -0.198 0.000 0.637 71 A CB -0.941 17.921 19.000 -0.229 0.000 0.827 71 A HN 1.227 nan 8.150 nan 0.000 0.450 72 A N -0.797 121.897 122.820 -0.210 0.000 1.892 72 A HA -0.253 4.067 4.320 0.001 0.000 0.218 72 A C 2.008 179.528 177.584 -0.106 0.000 1.188 72 A CA 1.902 53.840 52.037 -0.165 0.000 0.631 72 A CB -0.663 18.274 19.000 -0.105 0.000 0.822 72 A HN 0.648 nan 8.150 nan 0.000 0.447 73 E N -0.913 119.241 120.200 -0.076 0.000 2.110 73 E HA -0.185 4.165 4.350 0.001 0.000 0.193 73 E C 2.133 178.716 176.600 -0.029 0.000 0.988 73 E CA 1.231 57.608 56.400 -0.038 0.000 0.804 73 E CB -0.315 29.374 29.700 -0.018 0.000 0.745 73 E HN 0.709 nan 8.360 nan 0.000 0.458 74 C N 0.500 119.773 119.300 -0.045 0.000 2.432 74 C HA -0.128 4.333 4.460 0.001 0.000 0.277 74 C C 2.630 177.614 174.990 -0.010 0.000 1.249 74 C CA 0.490 59.497 59.018 -0.019 0.000 1.725 74 C CB -0.996 26.729 27.740 -0.025 0.000 2.028 74 C HN 0.407 nan 8.230 nan 0.000 0.477 75 L N 1.006 122.194 121.223 -0.058 0.000 2.083 75 L HA -0.134 4.207 4.340 0.001 0.000 0.209 75 L C 2.867 179.748 176.870 0.018 0.000 1.083 75 L CA 1.519 56.344 54.840 -0.025 0.000 0.752 75 L CB -0.832 41.167 42.059 -0.100 0.000 0.899 75 L HN 0.342 nan 8.230 nan 0.000 0.433 76 A N 0.253 123.071 122.820 -0.002 0.000 1.898 76 A HA -0.204 4.117 4.320 0.001 0.000 0.216 76 A C 2.351 179.947 177.584 0.020 0.000 1.181 76 A CA 1.576 53.621 52.037 0.013 0.000 0.620 76 A CB -0.310 18.691 19.000 0.000 0.000 0.819 76 A HN 0.276 nan 8.150 nan 0.000 0.442 77 K N -1.068 119.341 120.400 0.015 0.000 2.057 77 K HA -0.083 4.238 4.320 0.001 0.000 0.207 77 K C 2.029 178.631 176.600 0.003 0.000 1.049 77 K CA 1.547 57.837 56.287 0.005 0.000 0.931 77 K CB -0.201 32.306 32.500 0.012 0.000 0.714 77 K HN 0.342 nan 8.250 nan 0.000 0.440 78 M N 0.462 120.098 119.600 0.060 0.000 2.254 78 M HA -0.090 4.390 4.480 0.001 0.000 0.265 78 M C 2.308 178.721 176.300 0.188 0.000 1.066 78 M CA 1.500 56.880 55.300 0.134 0.000 1.123 78 M CB -0.874 31.881 32.600 0.257 0.000 1.388 78 M HN 0.135 nan 8.290 nan 0.000 0.425 79 S N -0.256 115.531 115.700 0.145 0.000 2.453 79 S HA -0.031 4.440 4.470 0.001 0.000 0.231 79 S C 1.998 176.651 174.600 0.089 0.000 1.005 79 S CA 0.528 58.825 58.200 0.160 0.000 0.949 79 S CB -0.252 63.022 63.200 0.123 0.000 0.774 79 S HN 0.458 nan 8.310 nan 0.000 0.510 80 R N -0.070 120.439 120.500 0.016 0.000 2.127 80 R HA 0.243 4.583 4.340 0.001 0.000 0.217 80 R C 2.255 178.483 176.300 -0.120 0.000 1.074 80 R CA 0.834 56.912 56.100 -0.037 0.000 0.991 80 R CB -0.458 29.814 30.300 -0.046 0.000 0.895 80 R HN 0.417 nan 8.270 nan 0.000 0.450 81 L N -0.080 121.022 121.223 -0.201 0.000 2.056 81 L HA -0.053 4.288 4.340 0.001 0.000 0.207 81 L C 1.200 177.764 176.870 -0.510 0.000 1.078 81 L CA 1.841 56.419 54.840 -0.436 0.000 0.749 81 L CB -0.177 41.481 42.059 -0.669 0.000 0.901 81 L HN -0.024 nan 8.230 nan 0.000 0.433 82 F N -0.136 119.783 119.950 -0.052 0.000 2.727 82 F HA 0.208 4.736 4.527 0.001 0.000 0.302 82 F C 0.829 176.621 175.800 -0.013 0.000 1.097 82 F CA -0.043 57.944 58.000 -0.022 0.000 1.330 82 F CB -0.609 38.440 39.000 0.082 0.000 1.084 82 F HN 0.141 nan 8.300 nan 0.000 0.578 83 D N 0.663 121.113 120.400 0.083 0.000 2.699 83 D HA -0.218 4.423 4.640 0.001 0.000 0.239 83 D C 0.969 177.332 176.300 0.104 0.000 1.136 83 D CA 0.352 54.375 54.000 0.038 0.000 0.668 83 D CB -1.123 39.643 40.800 -0.056 0.000 1.060 83 D HN 0.327 nan 8.370 nan 0.000 0.429 84 L N -0.268 121.067 121.223 0.186 0.000 2.265 84 L HA -0.194 4.146 4.340 0.001 0.000 0.215 84 L C 2.558 179.528 176.870 0.166 0.000 1.117 84 L CA 1.443 56.427 54.840 0.239 0.000 0.782 84 L CB -0.458 41.763 42.059 0.269 0.000 0.914 84 L HN 0.322 nan 8.230 nan 0.000 0.441 85 Q N -0.394 119.469 119.800 0.104 0.000 2.369 85 Q HA -0.072 4.268 4.340 0.001 0.000 0.206 85 Q C 1.146 177.164 176.000 0.030 0.000 0.963 85 Q CA 0.453 56.299 55.803 0.071 0.000 0.894 85 Q CB -1.097 27.678 28.738 0.062 0.000 0.965 85 Q HN 0.359 nan 8.270 nan 0.000 0.475 86 C N 2.563 121.861 119.300 -0.004 0.000 2.596 86 C HA 0.170 4.630 4.460 0.001 0.000 0.414 86 C C 0.100 175.004 174.990 -0.143 0.000 1.396 86 C CA -0.314 58.634 59.018 -0.117 0.000 1.698 86 C CB -0.935 26.689 27.740 -0.193 0.000 2.572 86 C HN 0.577 nan 8.230 nan 0.000 0.604 87 N N 7.314 125.882 118.700 -0.219 0.000 2.699 87 N HA 0.277 5.017 4.740 0.001 0.000 0.232 87 N C -1.244 174.080 175.510 -0.310 0.000 1.027 87 N CA -1.824 51.112 53.050 -0.190 0.000 0.920 87 N CB 1.364 39.767 38.487 -0.140 0.000 1.148 87 N HN 0.528 nan 8.380 nan 0.000 0.509 88 P HA -0.195 nan 4.420 nan 0.000 0.216 88 P C 0.963 178.087 177.300 -0.293 0.000 1.150 88 P CA 1.309 64.196 63.100 -0.356 0.000 0.843 88 P CB 0.351 31.876 31.700 -0.291 0.000 0.787 89 Q N -0.537 119.144 119.800 -0.199 0.000 2.364 89 Q HA -0.057 4.283 4.340 0.001 0.000 0.207 89 Q C 2.228 178.132 176.000 -0.160 0.000 0.970 89 Q CA 1.006 56.719 55.803 -0.150 0.000 0.888 89 Q CB -1.046 27.637 28.738 -0.093 0.000 0.951 89 Q HN 0.374 nan 8.270 nan 0.000 0.469 90 I N 0.183 120.623 120.570 -0.218 0.000 2.494 90 I HA -0.144 4.026 4.170 0.001 0.000 0.250 90 I C 2.140 178.058 176.117 -0.331 0.000 1.112 90 I CA 0.328 61.510 61.300 -0.198 0.000 1.438 90 I CB 0.105 37.999 38.000 -0.176 0.000 1.111 90 I HN -0.047 nan 8.210 nan 0.000 0.431 91 V N 1.391 120.934 119.914 -0.619 0.000 2.270 91 V HA -0.234 3.886 4.120 0.001 0.000 0.245 91 V C 2.013 177.863 176.094 -0.406 0.000 1.043 91 V CA 1.816 63.611 62.300 -0.842 0.000 1.014 91 V CB -0.778 30.362 31.823 -1.139 0.000 0.645 91 V HN 0.451 nan 8.190 nan 0.000 0.447 92 N N 0.955 119.454 118.700 -0.336 0.000 2.396 92 N HA -0.078 4.662 4.740 0.001 0.000 0.180 92 N C 1.813 177.248 175.510 -0.125 0.000 1.028 92 N CA 1.386 54.304 53.050 -0.221 0.000 0.893 92 N CB -0.386 37.976 38.487 -0.209 0.000 0.967 92 N HN 0.546 nan 8.380 nan 0.000 0.440 93 G N 0.039 108.773 108.800 -0.110 0.000 2.598 93 G HA2 0.048 4.009 3.960 0.001 0.000 0.215 93 G HA3 0.048 4.009 3.960 0.001 0.000 0.215 93 G C 1.428 176.333 174.900 0.009 0.000 1.131 93 G CA 0.823 45.896 45.100 -0.044 0.000 0.785 93 G HN 0.426 nan 8.290 nan 0.000 0.539 94 A N -0.024 122.815 122.820 0.032 0.000 1.963 94 A HA 0.420 4.740 4.320 0.001 0.000 0.207 94 A C 2.163 179.840 177.584 0.155 0.000 1.243 94 A CA 0.080 52.202 52.037 0.142 0.000 0.728 94 A CB -0.063 19.137 19.000 0.333 0.000 0.895 94 A HN 0.234 nan 8.150 nan 0.000 0.467 95 L N -0.640 120.640 121.223 0.095 0.000 2.217 95 L HA 0.125 4.465 4.340 0.001 0.000 0.211 95 L C 1.930 178.847 176.870 0.078 0.000 1.107 95 L CA 0.663 55.562 54.840 0.099 0.000 0.783 95 L CB -0.884 41.109 42.059 -0.109 0.000 0.919 95 L HN 0.645 nan 8.230 nan 0.000 0.442 96 G N 0.447 109.257 108.800 0.016 0.000 2.556 96 G HA2 -0.446 3.514 3.960 0.001 0.000 0.283 96 G HA3 -0.446 3.514 3.960 0.001 0.000 0.283 96 G C 0.842 175.737 174.900 -0.008 0.000 1.177 96 G CA 0.671 45.782 45.100 0.018 0.000 0.978 96 G HN 0.280 nan 8.290 nan 0.000 0.554 97 R N -0.176 120.349 120.500 0.041 0.000 2.103 97 R HA -0.071 4.269 4.340 0.001 0.000 0.242 97 R C 2.816 179.128 176.300 0.021 0.000 1.142 97 R CA 2.382 58.508 56.100 0.043 0.000 0.960 97 R CB -0.493 29.861 30.300 0.090 0.000 0.858 97 R HN 0.594 nan 8.270 nan 0.000 0.439 98 L N -0.177 121.067 121.223 0.035 0.000 2.081 98 L HA -0.095 4.245 4.340 0.001 0.000 0.212 98 L C 1.880 178.534 176.870 -0.360 0.000 1.080 98 L CA 2.373 57.169 54.840 -0.072 0.000 0.754 98 L CB -0.576 41.390 42.059 -0.155 0.000 0.893 98 L HN 0.319 nan 8.230 nan 0.000 0.433 99 G N -2.475 106.049 108.800 -0.459 0.000 2.986 99 G HA2 0.148 4.109 3.960 0.001 0.000 0.213 99 G HA3 0.148 4.109 3.960 0.001 0.000 0.213 99 G C 1.496 176.235 174.900 -0.269 0.000 1.156 99 G CA 0.372 45.052 45.100 -0.701 0.000 0.763 99 G HN 0.542 nan 8.290 nan 0.000 0.547 100 A N 1.143 123.874 122.820 -0.149 0.000 2.024 100 A HA 0.227 4.548 4.320 0.001 0.000 0.220 100 A C 2.649 180.210 177.584 -0.039 0.000 1.164 100 A CA 2.141 54.135 52.037 -0.073 0.000 0.643 100 A CB -0.396 18.583 19.000 -0.036 0.000 0.806 100 A HN 0.621 nan 8.150 nan 0.000 0.451 101 A N -0.310 122.499 122.820 -0.018 0.000 1.930 101 A HA 0.033 4.353 4.320 0.001 0.000 0.215 101 A C 1.564 179.148 177.584 -0.000 0.000 1.176 101 A CA 0.857 52.901 52.037 0.011 0.000 0.632 101 A CB -0.055 18.973 19.000 0.046 0.000 0.819 101 A HN 0.497 nan 8.150 nan 0.000 0.445 102 R N -0.221 120.279 120.500 0.001 0.000 2.835 102 R HA 0.205 4.545 4.340 0.001 0.000 0.290 102 R C -2.272 173.984 176.300 -0.074 0.000 1.410 102 R CA -1.451 54.605 56.100 -0.073 0.000 1.590 102 R CB 0.612 30.799 30.300 -0.189 0.000 1.288 102 R HN 0.305 nan 8.270 nan 0.000 0.637 103 P HA -0.143 nan 4.420 nan 0.000 0.225 103 P C 1.009 178.179 177.300 -0.217 0.000 1.148 103 P CA 1.212 64.236 63.100 -0.127 0.000 0.779 103 P CB 0.312 31.946 31.700 -0.110 0.000 0.780 104 G N 0.037 108.689 108.800 -0.247 0.000 2.920 104 G HA2 0.023 3.984 3.960 0.001 0.000 0.208 104 G HA3 0.023 3.984 3.960 0.001 0.000 0.208 104 G C 0.602 175.160 174.900 -0.571 0.000 1.159 104 G CA -0.242 44.648 45.100 -0.350 0.000 0.784 104 G HN 0.195 nan 8.290 nan 0.000 0.535 105 L N 1.195 122.051 121.223 -0.612 0.000 2.514 105 L HA 0.315 4.656 4.340 0.001 0.000 0.280 105 L C -0.322 176.124 176.870 -0.707 0.000 1.223 105 L CA 0.699 55.004 54.840 -0.893 0.000 0.864 105 L CB 0.527 41.908 42.059 -1.130 0.000 1.118 105 L HN 0.092 nan 8.230 nan 0.000 0.494 106 R N 3.601 123.699 120.500 -0.670 0.000 2.836 106 R HA 0.456 4.796 4.340 0.001 0.000 0.269 106 R C -1.227 174.921 176.300 -0.254 0.000 1.010 106 R CA -1.081 54.767 56.100 -0.421 0.000 0.930 106 R CB 1.479 31.370 30.300 -0.681 0.000 1.218 106 R HN 0.494 nan 8.270 nan 0.000 0.473 107 L N 3.370 124.480 121.223 -0.189 0.000 2.260 107 L HA 0.450 4.790 4.340 0.001 0.000 0.289 107 L C -2.293 174.393 176.870 -0.306 0.000 1.057 107 L CA -1.707 52.941 54.840 -0.320 0.000 0.811 107 L CB 0.882 42.663 42.059 -0.464 0.000 1.184 107 L HN 0.317 nan 8.230 nan 0.000 0.429 108 P HA 0.244 nan 4.420 nan 0.000 0.275 108 P C 0.125 177.215 177.300 -0.349 0.000 1.276 108 P CA -0.059 62.782 63.100 -0.433 0.000 0.782 108 P CB 0.808 32.038 31.700 -0.784 0.000 0.851 109 G N 2.564 111.176 108.800 -0.313 0.000 2.735 109 G HA2 0.434 4.395 3.960 0.001 0.000 0.192 109 G HA3 0.434 4.395 3.960 0.001 0.000 0.192 109 G C -0.308 174.428 174.900 -0.273 0.000 1.547 109 G CA -0.121 44.810 45.100 -0.282 0.000 1.080 109 G HN 0.652 nan 8.290 nan 0.000 0.569 110 C N -3.656 115.497 119.300 -0.246 0.000 3.291 110 C HA 0.689 5.150 4.460 0.001 0.000 0.316 110 C C 0.970 175.854 174.990 -0.177 0.000 1.391 110 C CA -0.351 58.537 59.018 -0.217 0.000 1.394 110 C CB 1.220 28.826 27.740 -0.222 0.000 1.744 110 C HN 0.635 nan 8.230 nan 0.000 0.461 111 V N 0.520 120.349 119.914 -0.142 0.000 3.590 111 V HA 0.254 4.375 4.120 0.001 0.000 0.265 111 V C -0.000 176.068 176.094 -0.043 0.000 1.239 111 V CA 1.998 64.247 62.300 -0.084 0.000 1.117 111 V CB -0.552 31.242 31.823 -0.048 0.000 0.818 111 V HN 1.016 nan 8.190 nan 0.000 0.451 112 D N -2.069 118.296 120.400 -0.058 0.000 2.871 112 D HA 0.481 5.121 4.640 0.001 0.000 0.209 112 D C 0.646 176.955 176.300 0.015 0.000 1.292 112 D CA 0.341 54.347 54.000 0.010 0.000 0.869 112 D CB 1.641 42.468 40.800 0.044 0.000 1.663 112 D HN 0.026 nan 8.370 nan 0.000 0.557 113 A N 3.184 126.061 122.820 0.096 0.000 1.908 113 A HA -0.124 4.196 4.320 0.001 0.000 0.218 113 A C 1.891 179.661 177.584 0.310 0.000 1.181 113 A CA 1.358 53.492 52.037 0.162 0.000 0.627 113 A CB -0.784 18.402 19.000 0.309 0.000 0.818 113 A HN 0.654 nan 8.150 nan 0.000 0.445 114 F N 0.919 120.965 119.950 0.159 0.000 2.069 114 F HA -0.197 4.330 4.527 0.001 0.000 0.298 114 F C 2.182 178.037 175.800 0.091 0.000 1.113 114 F CA 2.226 60.313 58.000 0.144 0.000 1.214 114 F CB -0.589 38.490 39.000 0.132 0.000 0.978 114 F HN 0.476 nan 8.300 nan 0.000 0.474 115 E N -0.349 119.695 120.200 -0.261 0.000 2.058 115 E HA -0.354 3.996 4.350 0.001 0.000 0.194 115 E C 2.253 178.569 176.600 -0.474 0.000 0.997 115 E CA 1.556 57.522 56.400 -0.724 0.000 0.801 115 E CB -0.357 28.750 29.700 -0.989 0.000 0.746 115 E HN 0.449 nan 8.360 nan 0.000 0.450 116 Q N 0.179 119.837 119.800 -0.236 0.000 2.135 116 Q HA -0.093 4.248 4.340 0.001 0.000 0.204 116 Q C 1.963 178.000 176.000 0.062 0.000 0.981 116 Q CA 2.034 57.770 55.803 -0.111 0.000 0.856 116 Q CB -0.883 27.749 28.738 -0.177 0.000 0.902 116 Q HN 0.388 nan 8.270 nan 0.000 0.425 117 G N -0.666 108.228 108.800 0.157 0.000 2.418 117 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 117 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 117 G C 1.465 176.336 174.900 -0.049 0.000 1.158 117 G CA 1.013 46.140 45.100 0.045 0.000 0.771 117 G HN 0.313 nan 8.290 nan 0.000 0.545 118 V N 0.754 120.567 119.914 -0.168 0.000 2.343 118 V HA -0.183 3.938 4.120 0.001 0.000 0.247 118 V C 2.948 179.070 176.094 0.048 0.000 1.051 118 V CA 2.023 64.273 62.300 -0.084 0.000 1.036 118 V CB -0.454 31.330 31.823 -0.065 0.000 0.654 118 V HN 0.332 nan 8.190 nan 0.000 0.451 119 R N 0.026 120.560 120.500 0.056 0.000 2.092 119 R HA -0.070 4.270 4.340 0.001 0.000 0.231 119 R C 2.447 178.851 176.300 0.174 0.000 1.119 119 R CA 1.344 57.511 56.100 0.113 0.000 0.970 119 R CB -0.571 29.776 30.300 0.079 0.000 0.864 119 R HN 0.537 nan 8.270 nan 0.000 0.440 120 A N 1.507 124.456 122.820 0.216 0.000 1.877 120 A HA -0.152 4.169 4.320 0.001 0.000 0.216 120 A C 2.168 179.908 177.584 0.260 0.000 1.186 120 A CA 1.233 53.475 52.037 0.341 0.000 0.620 120 A CB -0.479 18.724 19.000 0.338 0.000 0.822 120 A HN 0.159 nan 8.150 nan 0.000 0.443 121 I N -0.215 120.448 120.570 0.156 0.000 2.179 121 I HA -0.228 3.943 4.170 0.001 0.000 0.242 121 I C 1.806 177.972 176.117 0.082 0.000 1.088 121 I CA 1.117 62.484 61.300 0.112 0.000 1.357 121 I CB -0.249 37.791 38.000 0.067 0.000 1.051 121 I HN 0.243 nan 8.210 nan 0.000 0.409 122 L N 0.461 121.727 121.223 0.073 0.000 2.675 122 L HA -0.003 4.338 4.340 0.001 0.000 0.238 122 L C 1.848 178.735 176.870 0.029 0.000 1.155 122 L CA 0.459 55.325 54.840 0.044 0.000 0.881 122 L CB -0.690 41.400 42.059 0.052 0.000 1.008 122 L HN 0.305 nan 8.230 nan 0.000 0.443 123 G N -1.359 107.473 108.800 0.053 0.000 3.192 123 G HA2 0.082 4.042 3.960 0.001 0.000 0.239 123 G HA3 0.082 4.042 3.960 0.001 0.000 0.239 123 G C 0.479 175.324 174.900 -0.092 0.000 1.084 123 G CA -0.332 44.772 45.100 0.007 0.000 0.784 123 G HN 0.262 nan 8.290 nan 0.000 0.540 124 Q N 0.066 119.816 119.800 -0.083 0.000 2.311 124 Q HA 0.387 4.727 4.340 0.001 0.000 0.272 124 Q C 0.850 176.699 176.000 -0.251 0.000 1.012 124 Q CA -0.289 55.382 55.803 -0.219 0.000 0.891 124 Q CB 1.469 30.145 28.738 -0.103 0.000 1.201 124 Q HN 0.101 nan 8.270 nan 0.000 0.391 125 L N 1.750 122.751 121.223 -0.370 0.000 4.252 125 L HA -0.332 4.009 4.340 0.001 0.000 0.370 125 L C 0.381 177.076 176.870 -0.291 0.000 0.743 125 L CA 2.177 56.821 54.840 -0.328 0.000 2.767 125 L CB -1.798 40.123 42.059 -0.229 0.000 0.809 125 L HN 0.605 nan 8.230 nan 0.000 0.696 126 V N -1.078 118.705 119.914 -0.219 0.000 3.441 126 V HA 0.579 4.700 4.120 0.001 0.000 0.300 126 V C 1.096 177.074 176.094 -0.195 0.000 1.091 126 V CA -0.101 62.091 62.300 -0.179 0.000 1.099 126 V CB 1.024 32.774 31.823 -0.122 0.000 1.138 126 V HN 0.833 nan 8.190 nan 0.000 0.471 127 S N 0.509 116.114 115.700 -0.158 0.000 2.614 127 S HA 0.310 4.781 4.470 0.001 0.000 0.265 127 S C 0.887 175.403 174.600 -0.139 0.000 1.303 127 S CA 0.013 58.121 58.200 -0.153 0.000 1.000 127 S CB 1.259 64.386 63.200 -0.122 0.000 0.935 127 S HN 0.870 nan 8.310 nan 0.000 0.551 128 V N 2.100 121.923 119.914 -0.152 0.000 2.255 128 V HA -0.191 3.929 4.120 0.001 0.000 0.247 128 V C 3.041 179.068 176.094 -0.112 0.000 1.051 128 V CA 2.505 64.715 62.300 -0.150 0.000 1.018 128 V CB -1.778 29.929 31.823 -0.193 0.000 0.641 128 V HN 1.043 nan 8.190 nan 0.000 0.445 129 A N -0.990 121.770 122.820 -0.101 0.000 2.024 129 A HA -0.268 4.053 4.320 0.001 0.000 0.220 129 A C 2.104 179.653 177.584 -0.059 0.000 1.164 129 A CA 2.396 54.388 52.037 -0.075 0.000 0.643 129 A CB -0.520 18.440 19.000 -0.067 0.000 0.806 129 A HN 0.496 nan 8.150 nan 0.000 0.451 130 M N -0.019 119.541 119.600 -0.067 0.000 2.160 130 M HA 0.150 4.631 4.480 0.001 0.000 0.264 130 M C 2.187 178.461 176.300 -0.043 0.000 1.073 130 M CA 1.537 56.804 55.300 -0.055 0.000 1.142 130 M CB -0.876 31.683 32.600 -0.068 0.000 1.358 130 M HN 0.331 nan 8.290 nan 0.000 0.422 131 A N -0.017 122.773 122.820 -0.050 0.000 1.940 131 A HA -0.014 4.306 4.320 0.001 0.000 0.219 131 A C 2.374 179.957 177.584 -0.002 0.000 1.176 131 A CA 2.250 54.272 52.037 -0.025 0.000 0.631 131 A CB -1.473 17.510 19.000 -0.028 0.000 0.814 131 A HN 0.644 nan 8.150 nan 0.000 0.446 132 A N -0.293 122.518 122.820 -0.015 0.000 1.877 132 A HA -0.183 4.138 4.320 0.001 0.000 0.216 132 A C 2.111 179.701 177.584 0.011 0.000 1.186 132 A CA 2.334 54.373 52.037 0.003 0.000 0.620 132 A CB -0.447 18.541 19.000 -0.019 0.000 0.822 132 A HN 0.475 nan 8.150 nan 0.000 0.443 133 K N -0.294 120.103 120.400 -0.005 0.000 2.057 133 K HA -0.000 4.320 4.320 0.001 0.000 0.206 133 K C 1.907 178.510 176.600 0.005 0.000 1.050 133 K CA 1.296 57.581 56.287 -0.002 0.000 0.935 133 K CB -0.421 32.071 32.500 -0.013 0.000 0.715 133 K HN 0.468 nan 8.250 nan 0.000 0.439 134 L N 0.182 121.406 121.223 0.002 0.000 1.994 134 L HA -0.212 4.128 4.340 0.001 0.000 0.208 134 L C 1.790 178.673 176.870 0.022 0.000 1.071 134 L CA 1.978 56.822 54.840 0.008 0.000 0.745 134 L CB -0.623 41.436 42.059 0.000 0.000 0.892 134 L HN 0.243 nan 8.230 nan 0.000 0.431 135 T N 0.108 114.684 114.554 0.037 0.000 2.803 135 T HA -0.151 4.199 4.350 0.001 0.000 0.269 135 T C 1.812 176.538 174.700 0.043 0.000 1.052 135 T CA 1.200 63.336 62.100 0.061 0.000 1.136 135 T CB -0.284 68.658 68.868 0.124 0.000 0.864 135 T HN 0.585 nan 8.240 nan 0.000 0.467 136 A N 1.613 124.457 122.820 0.041 0.000 1.969 136 A HA -0.067 4.254 4.320 0.001 0.000 0.218 136 A C 2.352 179.945 177.584 0.015 0.000 1.169 136 A CA 0.997 53.054 52.037 0.032 0.000 0.635 136 A CB -0.330 18.686 19.000 0.028 0.000 0.810 136 A HN 0.410 nan 8.150 nan 0.000 0.445 137 R N -0.683 119.827 120.500 0.017 0.000 2.115 137 R HA -0.023 4.318 4.340 0.001 0.000 0.226 137 R C 1.913 178.238 176.300 0.040 0.000 1.100 137 R CA 1.280 57.391 56.100 0.019 0.000 0.980 137 R CB -0.469 29.842 30.300 0.020 0.000 0.875 137 R HN 0.405 nan 8.270 nan 0.000 0.445 138 V N 1.134 121.074 119.914 0.044 0.000 2.379 138 V HA -0.156 3.964 4.120 0.001 0.000 0.245 138 V C 2.430 178.563 176.094 0.065 0.000 1.044 138 V CA 1.880 64.235 62.300 0.093 0.000 1.036 138 V CB -0.526 31.291 31.823 -0.010 0.000 0.664 138 V HN 0.342 nan 8.190 nan 0.000 0.453 139 A N -0.102 122.673 122.820 -0.075 0.000 2.015 139 A HA -0.236 4.085 4.320 0.001 0.000 0.219 139 A C 2.153 179.724 177.584 -0.022 0.000 1.163 139 A CA 1.849 53.807 52.037 -0.131 0.000 0.646 139 A CB -0.412 18.509 19.000 -0.131 0.000 0.806 139 A HN 0.576 nan 8.150 nan 0.000 0.448 140 Q N -0.453 119.345 119.800 -0.003 0.000 2.079 140 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 140 Q C 1.705 177.677 176.000 -0.048 0.000 0.974 140 Q CA 1.910 57.706 55.803 -0.012 0.000 0.840 140 Q CB -0.468 28.263 28.738 -0.011 0.000 0.898 140 Q HN 0.449 nan 8.270 nan 0.000 0.430 141 L N -0.963 120.217 121.223 -0.071 0.000 2.307 141 L HA 0.125 4.465 4.340 0.001 0.000 0.211 141 L C 0.741 177.319 176.870 -0.486 0.000 1.099 141 L CA 1.362 56.031 54.840 -0.285 0.000 0.816 141 L CB -0.006 41.817 42.059 -0.393 0.000 0.952 141 L HN 0.327 nan 8.230 nan 0.000 0.455 142 Y N -1.338 118.933 120.300 -0.048 0.000 2.500 142 Y HA 0.482 5.033 4.550 0.001 0.000 0.246 142 Y C 1.336 177.214 175.900 -0.037 0.000 1.146 142 Y CA -0.271 57.806 58.100 -0.038 0.000 1.230 142 Y CB -0.066 38.368 38.460 -0.043 0.000 1.214 142 Y HN 0.044 nan 8.280 nan 0.000 0.526 143 G N 0.518 109.357 108.800 0.065 0.000 2.476 143 G HA2 0.299 4.260 3.960 0.001 0.000 0.269 143 G HA3 0.299 4.260 3.960 0.001 0.000 0.269 143 G C -0.894 174.042 174.900 0.059 0.000 1.195 143 G CA -0.292 44.840 45.100 0.053 0.000 0.843 143 G HN 0.071 nan 8.290 nan 0.000 0.545 144 E N 0.367 120.616 120.200 0.080 0.000 2.130 144 E HA 0.262 4.612 4.350 0.001 0.000 0.284 144 E C 0.485 177.138 176.600 0.089 0.000 1.018 144 E CA -0.329 56.117 56.400 0.076 0.000 0.817 144 E CB 0.333 30.083 29.700 0.083 0.000 1.078 144 E HN 0.374 nan 8.360 nan 0.000 0.396 145 R N 3.468 124.013 120.500 0.076 0.000 2.490 145 R HA 0.280 4.620 4.340 0.001 0.000 0.280 145 R C -0.129 176.240 176.300 0.114 0.000 1.077 145 R CA -0.460 55.697 56.100 0.095 0.000 1.065 145 R CB 0.585 30.927 30.300 0.070 0.000 1.003 145 R HN 0.473 nan 8.270 nan 0.000 0.470 146 L N 3.272 124.591 121.223 0.160 0.000 2.313 146 L HA 0.035 4.375 4.340 0.001 0.000 0.282 146 L C 0.890 177.859 176.870 0.164 0.000 1.092 146 L CA -0.227 54.726 54.840 0.189 0.000 0.831 146 L CB 0.904 43.134 42.059 0.284 0.000 1.159 146 L HN 0.632 nan 8.230 nan 0.000 0.442 147 D N 1.767 122.239 120.400 0.119 0.000 2.144 147 D HA -0.170 4.471 4.640 0.001 0.000 0.200 147 D C 1.378 177.702 176.300 0.040 0.000 0.978 147 D CA 1.551 55.593 54.000 0.069 0.000 0.833 147 D CB 0.067 40.896 40.800 0.048 0.000 0.961 147 D HN 0.698 nan 8.370 nan 0.000 0.470 148 D N -0.189 120.257 120.400 0.075 0.000 2.178 148 D HA -0.157 4.483 4.640 0.001 0.000 0.202 148 D C 0.201 176.248 176.300 -0.422 0.000 0.974 148 D CA 0.693 54.641 54.000 -0.087 0.000 0.841 148 D CB -0.510 40.372 40.800 0.137 0.000 0.953 148 D HN 0.240 nan 8.370 nan 0.000 0.478 149 F N -0.745 119.270 119.950 0.107 0.000 2.931 149 F HA 0.334 4.861 4.527 0.001 0.000 0.375 149 F C -1.972 173.919 175.800 0.151 0.000 1.243 149 F CA -2.101 55.994 58.000 0.158 0.000 1.206 149 F CB 2.202 41.356 39.000 0.256 0.000 1.643 149 F HN -0.264 nan 8.300 nan 0.000 0.593 150 P HA -0.212 nan 4.420 nan 0.000 0.217 150 P C 1.435 178.797 177.300 0.103 0.000 1.151 150 P CA 1.489 64.657 63.100 0.113 0.000 0.849 150 P CB 0.354 32.083 31.700 0.049 0.000 0.787 151 E N -1.533 118.719 120.200 0.087 0.000 2.160 151 E HA -0.139 4.211 4.350 0.001 0.000 0.195 151 E C 0.542 177.064 176.600 -0.129 0.000 0.991 151 E CA 1.108 57.476 56.400 -0.054 0.000 0.810 151 E CB -0.599 29.017 29.700 -0.139 0.000 0.742 151 E HN 0.409 nan 8.360 nan 0.000 0.466 152 Y N -0.534 119.838 120.300 0.121 0.000 2.458 152 Y HA 0.499 5.050 4.550 0.001 0.000 0.322 152 Y C 0.481 176.434 175.900 0.089 0.000 1.259 152 Y CA -0.638 57.518 58.100 0.092 0.000 1.302 152 Y CB 1.244 39.752 38.460 0.080 0.000 1.314 152 Y HN -0.166 nan 8.280 nan 0.000 0.509 153 I N 0.570 121.308 120.570 0.280 0.000 2.680 153 I HA 0.366 4.536 4.170 0.001 0.000 0.291 153 I C -1.329 174.899 176.117 0.184 0.000 1.244 153 I CA -0.541 60.868 61.300 0.182 0.000 1.042 153 I CB 0.860 38.929 38.000 0.116 0.000 1.277 153 I HN 0.599 nan 8.210 nan 0.000 0.423 154 C N 5.992 125.389 119.300 0.162 0.000 2.652 154 C HA 0.224 4.684 4.460 0.001 0.000 0.412 154 C C 0.375 175.487 174.990 0.203 0.000 1.294 154 C CA -0.214 58.913 59.018 0.182 0.000 2.127 154 C CB -0.145 27.691 27.740 0.160 0.000 2.691 154 C HN 0.600 nan 8.230 nan 0.000 0.615 155 F N 3.921 123.945 119.950 0.123 0.000 2.553 155 F HA 0.258 4.786 4.527 0.001 0.000 0.356 155 F C -1.590 174.307 175.800 0.163 0.000 1.142 155 F CA -1.136 56.942 58.000 0.131 0.000 1.322 155 F CB 0.169 39.241 39.000 0.120 0.000 1.126 155 F HN 0.460 nan 8.300 nan 0.000 0.599 156 P HA 0.029 nan 4.420 nan 0.000 0.269 156 P C -0.893 176.613 177.300 0.343 0.000 1.205 156 P CA 0.141 63.248 63.100 0.010 0.000 0.780 156 P CB 0.363 31.953 31.700 -0.183 0.000 0.858 157 T N -1.253 113.459 114.554 0.263 0.000 2.952 157 T HA 0.428 4.779 4.350 0.001 0.000 0.286 157 T C -2.159 172.574 174.700 0.055 0.000 1.024 157 T CA -2.147 60.077 62.100 0.206 0.000 1.029 157 T CB 1.252 70.177 68.868 0.095 0.000 1.094 157 T HN 0.074 nan 8.240 nan 0.000 0.515 158 P HA -0.115 nan 4.420 nan 0.000 0.217 158 P C 1.845 179.020 177.300 -0.208 0.000 1.150 158 P CA 0.961 63.696 63.100 -0.608 0.000 0.832 158 P CB 0.042 31.249 31.700 -0.822 0.000 0.787 159 Q N -0.635 119.091 119.800 -0.123 0.000 2.230 159 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 159 Q C 2.014 178.012 176.000 -0.003 0.000 0.963 159 Q CA 1.219 56.989 55.803 -0.055 0.000 0.866 159 Q CB -0.683 28.034 28.738 -0.035 0.000 0.931 159 Q HN 0.137 nan 8.270 nan 0.000 0.452 160 R N 0.987 121.506 120.500 0.031 0.000 2.119 160 R HA 0.168 4.508 4.340 0.001 0.000 0.222 160 R C 2.022 178.368 176.300 0.077 0.000 1.088 160 R CA 0.747 56.905 56.100 0.097 0.000 0.984 160 R CB -0.202 30.186 30.300 0.146 0.000 0.884 160 R HN 0.301 nan 8.270 nan 0.000 0.447 161 L N -0.646 120.581 121.223 0.008 0.000 2.477 161 L HA 0.241 4.582 4.340 0.001 0.000 0.220 161 L C 1.898 178.745 176.870 -0.038 0.000 1.106 161 L CA 0.623 55.406 54.840 -0.094 0.000 0.851 161 L CB -0.120 41.942 42.059 0.005 0.000 0.994 161 L HN 0.228 nan 8.230 nan 0.000 0.462 162 A N 0.022 122.833 122.820 -0.015 0.000 1.970 162 A HA 0.054 4.374 4.320 0.001 0.000 0.216 162 A C 2.082 179.663 177.584 -0.006 0.000 1.170 162 A CA 1.257 53.281 52.037 -0.021 0.000 0.645 162 A CB -0.260 18.711 19.000 -0.049 0.000 0.816 162 A HN 0.307 nan 8.150 nan 0.000 0.447 163 A N -0.740 122.088 122.820 0.013 0.000 2.370 163 A HA 0.652 4.972 4.320 0.001 0.000 0.238 163 A C 0.991 178.617 177.584 0.069 0.000 1.289 163 A CA 0.472 52.530 52.037 0.035 0.000 0.885 163 A CB -0.788 18.236 19.000 0.040 0.000 0.961 163 A HN 0.770 nan 8.150 nan 0.000 0.499 164 A N 0.154 123.010 122.820 0.059 0.000 2.354 164 A HA 0.452 4.772 4.320 0.001 0.000 0.269 164 A C -0.197 177.437 177.584 0.083 0.000 1.109 164 A CA -0.400 51.703 52.037 0.111 0.000 0.800 164 A CB 0.203 19.171 19.000 -0.053 0.000 1.045 164 A HN 0.280 nan 8.150 nan 0.000 0.489 165 D N 2.749 123.222 120.400 0.121 0.000 2.343 165 D HA 0.199 4.839 4.640 0.001 0.000 0.255 165 D C -1.549 174.793 176.300 0.070 0.000 1.187 165 D CA -1.623 52.424 54.000 0.079 0.000 0.875 165 D CB 1.162 42.007 40.800 0.075 0.000 1.136 165 D HN 0.125 nan 8.370 nan 0.000 0.469 166 P HA -0.213 nan 4.420 nan 0.000 0.216 166 P C 1.210 178.533 177.300 0.038 0.000 1.167 166 P CA 1.478 64.598 63.100 0.033 0.000 0.914 166 P CB 0.306 32.020 31.700 0.024 0.000 0.793 167 Q N -0.893 118.928 119.800 0.036 0.000 2.112 167 Q HA -0.183 4.157 4.340 0.001 0.000 0.206 167 Q C 2.219 178.246 176.000 0.045 0.000 0.987 167 Q CA 2.217 58.039 55.803 0.033 0.000 0.858 167 Q CB -1.473 27.281 28.738 0.026 0.000 0.905 167 Q HN 0.183 nan 8.270 nan 0.000 0.420 168 A N -0.076 122.783 122.820 0.065 0.000 1.865 168 A HA -0.201 4.120 4.320 0.001 0.000 0.217 168 A C 2.115 179.767 177.584 0.114 0.000 1.191 168 A CA 1.553 53.643 52.037 0.087 0.000 0.623 168 A CB -0.886 18.187 19.000 0.123 0.000 0.826 168 A HN 0.397 nan 8.150 nan 0.000 0.444 169 L N -0.610 120.691 121.223 0.129 0.000 2.042 169 L HA -0.235 4.105 4.340 0.001 0.000 0.210 169 L C 2.684 179.590 176.870 0.060 0.000 1.076 169 L CA 2.063 56.966 54.840 0.104 0.000 0.749 169 L CB -0.401 41.675 42.059 0.029 0.000 0.893 169 L HN 0.539 nan 8.230 nan 0.000 0.432 170 K N 0.531 120.956 120.400 0.042 0.000 2.063 170 K HA -0.213 4.107 4.320 0.001 0.000 0.208 170 K C 1.991 178.606 176.600 0.023 0.000 1.048 170 K CA 1.483 57.785 56.287 0.025 0.000 0.928 170 K CB -0.177 32.334 32.500 0.019 0.000 0.713 170 K HN 0.269 nan 8.250 nan 0.000 0.442 171 A N 1.023 123.861 122.820 0.029 0.000 2.186 171 A HA -0.085 4.235 4.320 0.001 0.000 0.219 171 A C 1.883 179.480 177.584 0.021 0.000 1.159 171 A CA 1.039 53.089 52.037 0.021 0.000 0.680 171 A CB -0.480 18.533 19.000 0.021 0.000 0.787 171 A HN 0.377 nan 8.150 nan 0.000 0.467 172 L N -1.728 119.514 121.223 0.032 0.000 2.492 172 L HA 0.189 4.529 4.340 0.001 0.000 0.223 172 L C 1.333 178.212 176.870 0.015 0.000 1.132 172 L CA 0.675 55.532 54.840 0.030 0.000 0.850 172 L CB -0.005 42.086 42.059 0.053 0.000 0.966 172 L HN 0.573 nan 8.230 nan 0.000 0.454 173 G N 1.015 109.821 108.800 0.010 0.000 2.565 173 G HA2 -0.062 3.898 3.960 0.001 0.000 0.156 173 G HA3 -0.062 3.898 3.960 0.001 0.000 0.156 173 G C -0.351 174.546 174.900 -0.006 0.000 1.074 173 G CA -0.078 45.022 45.100 -0.001 0.000 0.804 173 G HN 0.173 nan 8.290 nan 0.000 0.496 174 M N -2.191 117.407 119.600 -0.003 0.000 2.534 174 M HA 0.733 5.214 4.480 0.001 0.000 0.280 174 M C -3.223 173.074 176.300 -0.006 0.000 1.217 174 M CA -2.109 53.187 55.300 -0.008 0.000 0.893 174 M CB 1.285 33.883 32.600 -0.003 0.000 1.730 174 M HN -0.084 nan 8.290 nan 0.000 0.483 175 P HA 0.096 nan 4.420 nan 0.000 0.271 175 P C 0.442 177.741 177.300 -0.002 0.000 1.233 175 P CA -0.524 62.571 63.100 -0.009 0.000 0.789 175 P CB 0.558 32.249 31.700 -0.015 0.000 0.951 176 L N 2.016 123.239 121.223 0.000 0.000 2.046 176 L HA -0.178 4.162 4.340 0.001 0.000 0.208 176 L C 1.887 178.761 176.870 0.006 0.000 1.077 176 L CA 1.963 56.806 54.840 0.005 0.000 0.747 176 L CB -0.780 41.282 42.059 0.005 0.000 0.896 176 L HN 0.176 nan 8.230 nan 0.000 0.432 177 K N -0.261 120.140 120.400 0.002 0.000 2.089 177 K HA -0.260 4.060 4.320 0.001 0.000 0.210 177 K C 2.341 178.946 176.600 0.009 0.000 1.048 177 K CA 1.880 58.169 56.287 0.003 0.000 0.926 177 K CB -0.418 32.081 32.500 -0.002 0.000 0.714 177 K HN 0.329 nan 8.250 nan 0.000 0.448 178 R N 0.430 120.934 120.500 0.007 0.000 2.090 178 R HA 0.004 4.345 4.340 0.001 0.000 0.228 178 R C 2.175 178.485 176.300 0.017 0.000 1.110 178 R CA 1.163 57.271 56.100 0.013 0.000 0.973 178 R CB -0.231 30.072 30.300 0.005 0.000 0.869 178 R HN 0.205 nan 8.270 nan 0.000 0.440 179 A N 0.708 123.535 122.820 0.012 0.000 1.972 179 A HA -0.162 4.159 4.320 0.001 0.000 0.219 179 A C 1.750 179.344 177.584 0.017 0.000 1.169 179 A CA 1.546 53.589 52.037 0.009 0.000 0.635 179 A CB -0.338 18.669 19.000 0.011 0.000 0.810 179 A HN 0.474 nan 8.150 nan 0.000 0.446 180 E N -0.248 119.966 120.200 0.024 0.000 2.158 180 E HA 0.010 4.360 4.350 0.001 0.000 0.191 180 E C 2.230 178.868 176.600 0.063 0.000 0.982 180 E CA 0.662 57.083 56.400 0.036 0.000 0.823 180 E CB -0.226 29.488 29.700 0.023 0.000 0.766 180 E HN 0.618 nan 8.360 nan 0.000 0.468 181 A N 1.437 124.291 122.820 0.057 0.000 1.898 181 A HA -0.121 4.199 4.320 0.001 0.000 0.216 181 A C 2.190 179.850 177.584 0.126 0.000 1.181 181 A CA 0.878 52.968 52.037 0.088 0.000 0.620 181 A CB -0.521 18.519 19.000 0.067 0.000 0.819 181 A HN 0.113 nan 8.150 nan 0.000 0.442 182 L N -0.595 120.677 121.223 0.081 0.000 2.056 182 L HA -0.160 4.180 4.340 0.001 0.000 0.207 182 L C 2.477 179.414 176.870 0.111 0.000 1.078 182 L CA 1.189 56.076 54.840 0.079 0.000 0.749 182 L CB -0.548 41.520 42.059 0.015 0.000 0.901 182 L HN 0.373 nan 8.230 nan 0.000 0.433 183 I N -0.801 119.813 120.570 0.074 0.000 2.226 183 I HA -0.329 3.841 4.170 0.001 0.000 0.245 183 I C 2.618 178.774 176.117 0.066 0.000 1.100 183 I CA 1.418 62.751 61.300 0.055 0.000 1.374 183 I CB -0.411 37.608 38.000 0.031 0.000 1.057 183 I HN 0.308 nan 8.210 nan 0.000 0.413 184 H N 1.044 120.118 119.070 0.007 0.000 2.321 184 H HA -0.224 4.333 4.556 0.001 0.000 0.300 184 H C 2.050 177.373 175.328 -0.007 0.000 1.087 184 H CA 1.851 57.874 56.048 -0.041 0.000 1.319 184 H CB -0.092 29.621 29.762 -0.080 0.000 1.379 184 H HN 0.163 nan 8.280 nan 0.000 0.501 185 L N 0.328 121.673 121.223 0.203 0.000 2.042 185 L HA -0.129 4.212 4.340 0.001 0.000 0.210 185 L C 2.474 179.505 176.870 0.268 0.000 1.076 185 L CA 1.911 56.925 54.840 0.289 0.000 0.749 185 L CB -0.991 41.258 42.059 0.317 0.000 0.893 185 L HN 0.440 nan 8.230 nan 0.000 0.432 186 A N -0.769 122.210 122.820 0.266 0.000 1.902 186 A HA -0.245 4.076 4.320 0.001 0.000 0.217 186 A C 2.161 179.676 177.584 -0.115 0.000 1.181 186 A CA 2.032 54.116 52.037 0.079 0.000 0.623 186 A CB -0.927 18.126 19.000 0.088 0.000 0.818 186 A HN 0.678 nan 8.150 nan 0.000 0.443 187 N N -0.054 118.570 118.700 -0.128 0.000 2.043 187 N HA -0.157 4.584 4.740 0.001 0.000 0.193 187 N C 2.065 177.459 175.510 -0.193 0.000 1.037 187 N CA 1.122 54.060 53.050 -0.186 0.000 0.851 187 N CB -0.240 38.092 38.487 -0.259 0.000 1.027 187 N HN 0.479 nan 8.380 nan 0.000 0.422 188 A N 1.259 123.930 122.820 -0.248 0.000 1.917 188 A HA -0.134 4.187 4.320 0.001 0.000 0.219 188 A C 2.313 179.900 177.584 0.005 0.000 1.182 188 A CA 1.938 53.898 52.037 -0.128 0.000 0.633 188 A CB -0.841 18.138 19.000 -0.035 0.000 0.819 188 A HN 0.413 nan 8.150 nan 0.000 0.448 189 A N -0.459 122.364 122.820 0.005 0.000 1.902 189 A HA -0.024 4.297 4.320 0.001 0.000 0.217 189 A C 2.178 179.712 177.584 -0.083 0.000 1.181 189 A CA 1.452 53.475 52.037 -0.023 0.000 0.623 189 A CB -0.570 18.310 19.000 -0.200 0.000 0.818 189 A HN 0.480 nan 8.150 nan 0.000 0.443 190 L N -0.207 120.938 121.223 -0.129 0.000 2.046 190 L HA -0.201 4.139 4.340 0.001 0.000 0.208 190 L C 2.384 179.219 176.870 -0.059 0.000 1.077 190 L CA 1.847 56.624 54.840 -0.105 0.000 0.747 190 L CB -0.495 41.497 42.059 -0.111 0.000 0.896 190 L HN 0.712 nan 8.230 nan 0.000 0.432 191 E N -0.571 119.599 120.200 -0.050 0.000 2.465 191 E HA 0.147 4.498 4.350 0.001 0.000 0.191 191 E C 1.192 177.793 176.600 0.002 0.000 1.053 191 E CA 0.525 56.909 56.400 -0.027 0.000 0.869 191 E CB 0.356 30.034 29.700 -0.037 0.000 0.977 191 E HN 0.342 nan 8.360 nan 0.000 0.483 192 G N 0.906 109.717 108.800 0.019 0.000 2.159 192 G HA2 -0.305 3.655 3.960 0.001 0.000 0.256 192 G HA3 -0.305 3.655 3.960 0.001 0.000 0.256 192 G C 0.911 175.860 174.900 0.083 0.000 0.977 192 G CA 0.571 45.700 45.100 0.048 0.000 0.652 192 G HN 0.329 nan 8.290 nan 0.000 0.531 193 T N -0.417 114.196 114.554 0.098 0.000 3.055 193 T HA 0.201 4.551 4.350 0.001 0.000 0.265 193 T C 0.827 175.687 174.700 0.266 0.000 1.111 193 T CA 1.068 63.266 62.100 0.164 0.000 1.118 193 T CB 0.104 69.059 68.868 0.145 0.000 0.909 193 T HN 0.395 nan 8.240 nan 0.000 0.501 194 L N 3.195 124.569 121.223 0.252 0.000 2.264 194 L HA 0.426 4.766 4.340 0.001 0.000 0.287 194 L C -2.680 174.378 176.870 0.315 0.000 1.039 194 L CA -2.769 52.249 54.840 0.296 0.000 0.829 194 L CB 0.716 42.947 42.059 0.288 0.000 1.211 194 L HN -0.223 nan 8.230 nan 0.000 0.427 195 P HA 0.052 nan 4.420 nan 0.000 0.258 195 P C 0.368 177.957 177.300 0.482 0.000 1.187 195 P CA 0.188 63.474 63.100 0.309 0.000 0.767 195 P CB 0.425 32.226 31.700 0.169 0.000 0.770 196 M N 0.867 120.634 119.600 0.278 0.000 2.558 196 M HA 0.063 4.544 4.480 0.001 0.000 0.255 196 M C 0.900 177.328 176.300 0.214 0.000 1.113 196 M CA 0.913 56.381 55.300 0.280 0.000 1.097 196 M CB -0.662 32.044 32.600 0.177 0.000 1.426 196 M HN 0.262 nan 8.290 nan 0.000 0.488 197 T N -0.194 114.401 114.554 0.068 0.000 2.896 197 T HA 0.507 4.857 4.350 0.001 0.000 0.297 197 T C -0.667 173.797 174.700 -0.393 0.000 1.108 197 T CA -0.704 61.364 62.100 -0.053 0.000 1.004 197 T CB 1.752 70.588 68.868 -0.053 0.000 1.159 197 T HN 0.132 nan 8.240 nan 0.000 0.499 198 I N 5.762 126.120 120.570 -0.353 0.000 2.742 198 I HA 0.191 4.362 4.170 0.001 0.000 0.287 198 I C -1.630 174.175 176.117 -0.520 0.000 1.186 198 I CA -1.229 59.741 61.300 -0.551 0.000 1.417 198 I CB 0.784 38.674 38.000 -0.183 0.000 1.377 198 I HN 0.511 nan 8.210 nan 0.000 0.556 199 P HA 0.170 nan 4.420 nan 0.000 0.276 199 P C 0.464 177.594 177.300 -0.284 0.000 1.252 199 P CA -0.407 62.419 63.100 -0.458 0.000 0.802 199 P CB 0.971 32.344 31.700 -0.544 0.000 1.035 200 G N 0.368 109.056 108.800 -0.185 0.000 2.418 200 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 200 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 200 G C 0.453 175.289 174.900 -0.107 0.000 1.158 200 G CA 0.646 45.672 45.100 -0.123 0.000 0.771 200 G HN 0.565 nan 8.290 nan 0.000 0.545 201 D N 0.419 120.755 120.400 -0.106 0.000 2.518 201 D HA 0.332 4.973 4.640 0.001 0.000 0.230 201 D C 1.648 177.907 176.300 -0.068 0.000 1.138 201 D CA -0.465 53.494 54.000 -0.069 0.000 0.964 201 D CB 1.067 41.840 40.800 -0.045 0.000 1.011 201 D HN -0.044 nan 8.370 nan 0.000 0.517 202 V N 3.536 123.415 119.914 -0.057 0.000 2.380 202 V HA -0.276 3.844 4.120 0.001 0.000 0.251 202 V C 2.176 178.334 176.094 0.107 0.000 1.063 202 V CA 2.191 64.499 62.300 0.012 0.000 1.055 202 V CB -0.391 31.464 31.823 0.053 0.000 0.657 202 V HN 0.632 nan 8.190 nan 0.000 0.455 203 E N -0.980 119.257 120.200 0.062 0.000 2.318 203 E HA -0.156 4.195 4.350 0.001 0.000 0.193 203 E C 2.077 178.718 176.600 0.069 0.000 0.998 203 E CA 0.263 56.708 56.400 0.076 0.000 0.859 203 E CB -0.256 29.471 29.700 0.046 0.000 0.812 203 E HN 0.442 nan 8.360 nan 0.000 0.492 204 Q N 1.497 121.323 119.800 0.044 0.000 2.050 204 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 204 Q C 2.199 178.240 176.000 0.068 0.000 0.980 204 Q CA 1.878 57.705 55.803 0.039 0.000 0.840 204 Q CB -0.296 28.451 28.738 0.015 0.000 0.898 204 Q HN 0.356 nan 8.270 nan 0.000 0.424 205 A N 0.540 123.408 122.820 0.079 0.000 1.877 205 A HA -0.180 4.141 4.320 0.001 0.000 0.216 205 A C 2.233 179.971 177.584 0.257 0.000 1.186 205 A CA 1.805 53.936 52.037 0.157 0.000 0.620 205 A CB -0.593 18.445 19.000 0.064 0.000 0.822 205 A HN 0.426 nan 8.150 nan 0.000 0.443 206 M N -0.906 118.856 119.600 0.270 0.000 2.159 206 M HA -0.176 4.304 4.480 0.001 0.000 0.263 206 M C 2.272 178.614 176.300 0.069 0.000 1.063 206 M CA 2.002 57.401 55.300 0.164 0.000 1.110 206 M CB -0.372 32.308 32.600 0.134 0.000 1.374 206 M HN 0.526 nan 8.290 nan 0.000 0.411 207 K N 0.065 120.510 120.400 0.074 0.000 2.026 207 K HA -0.132 4.189 4.320 0.001 0.000 0.208 207 K C 1.726 178.358 176.600 0.053 0.000 1.048 207 K CA 1.780 58.099 56.287 0.054 0.000 0.929 207 K CB -0.025 32.508 32.500 0.054 0.000 0.713 207 K HN 0.201 nan 8.250 nan 0.000 0.439 208 T N 1.844 116.438 114.554 0.067 0.000 2.788 208 T HA -0.089 4.262 4.350 0.001 0.000 0.268 208 T C 1.703 176.415 174.700 0.019 0.000 1.044 208 T CA 1.100 63.254 62.100 0.089 0.000 1.139 208 T CB -0.071 68.866 68.868 0.116 0.000 0.867 208 T HN 0.175 nan 8.240 nan 0.000 0.454 209 L N 0.775 121.912 121.223 -0.144 0.000 2.141 209 L HA -0.092 4.249 4.340 0.001 0.000 0.209 209 L C 2.644 179.362 176.870 -0.254 0.000 1.094 209 L CA 1.212 55.742 54.840 -0.516 0.000 0.763 209 L CB -0.565 41.224 42.059 -0.450 0.000 0.908 209 L HN 0.334 nan 8.230 nan 0.000 0.437 210 Q N -0.649 119.115 119.800 -0.060 0.000 2.500 210 Q HA -0.132 4.209 4.340 0.001 0.000 0.213 210 Q C 1.972 178.020 176.000 0.080 0.000 0.974 210 Q CA 1.577 57.389 55.803 0.015 0.000 0.918 210 Q CB -0.061 28.695 28.738 0.029 0.000 0.980 210 Q HN 0.637 nan 8.270 nan 0.000 0.505 211 T N -2.514 112.133 114.554 0.154 0.000 3.035 211 T HA 0.023 4.373 4.350 0.001 0.000 0.259 211 T C 0.468 175.298 174.700 0.216 0.000 1.078 211 T CA -0.222 61.984 62.100 0.176 0.000 1.132 211 T CB -0.068 68.917 68.868 0.195 0.000 0.900 211 T HN -0.087 nan 8.240 nan 0.000 0.480 212 F N 4.155 124.065 119.950 -0.068 0.000 2.602 212 F HA 0.284 4.811 4.527 0.000 0.000 0.367 212 F C -1.848 173.821 175.800 -0.218 0.000 1.126 212 F CA -2.800 55.087 58.000 -0.189 0.000 1.321 212 F CB -0.064 38.902 39.000 -0.057 0.000 1.094 212 F HN 0.066 nan 8.300 nan 0.000 0.594 213 P HA 0.202 nan 4.420 nan 0.000 0.276 213 P C 0.593 177.880 177.300 -0.021 0.000 1.253 213 P CA 0.519 63.542 63.100 -0.129 0.000 0.766 213 P CB 1.012 32.587 31.700 -0.209 0.000 0.845 214 G N 3.223 112.031 108.800 0.014 0.000 2.176 214 G HA2 -0.186 3.775 3.960 0.001 0.000 0.232 214 G HA3 -0.186 3.775 3.960 0.001 0.000 0.232 214 G C -0.038 174.898 174.900 0.060 0.000 0.986 214 G CA -0.380 44.742 45.100 0.037 0.000 0.643 214 G HN 0.515 nan 8.290 nan 0.000 0.522 215 I N 1.846 122.457 120.570 0.067 0.000 2.354 215 I HA 0.590 4.760 4.170 0.001 0.000 0.286 215 I C 0.976 177.129 176.117 0.060 0.000 1.007 215 I CA -0.320 61.016 61.300 0.060 0.000 1.167 215 I CB 1.383 39.389 38.000 0.010 0.000 1.320 215 I HN 0.160 nan 8.210 nan 0.000 0.458 216 G N 4.325 113.179 108.800 0.090 0.000 2.753 216 G HA2 0.334 4.294 3.960 0.001 0.000 0.285 216 G HA3 0.334 4.294 3.960 0.001 0.000 0.285 216 G C 0.594 175.559 174.900 0.108 0.000 1.344 216 G CA -0.527 44.629 45.100 0.094 0.000 1.050 216 G HN 0.631 nan 8.290 nan 0.000 0.532 217 R N -1.469 119.099 120.500 0.114 0.000 2.083 217 R HA -0.130 4.211 4.340 0.001 0.000 0.237 217 R C 2.159 178.538 176.300 0.132 0.000 1.137 217 R CA 1.945 58.106 56.100 0.102 0.000 0.951 217 R CB -0.363 29.996 30.300 0.098 0.000 0.851 217 R HN 0.651 nan 8.270 nan 0.000 0.434 218 W N 0.996 122.318 121.300 0.037 0.000 2.338 218 W HA -0.194 4.466 4.660 0.001 0.000 0.304 218 W C 1.879 178.445 176.519 0.079 0.000 1.212 218 W CA 2.300 59.676 57.345 0.052 0.000 1.264 218 W CB -0.416 29.068 29.460 0.040 0.000 1.142 218 W HN 0.021 nan 8.180 nan 0.000 0.512 219 T N 0.389 115.134 114.554 0.319 0.000 2.821 219 T HA -0.149 4.202 4.350 0.001 0.000 0.267 219 T C 1.936 176.622 174.700 -0.023 0.000 1.046 219 T CA 1.719 63.919 62.100 0.166 0.000 1.139 219 T CB -0.884 68.125 68.868 0.235 0.000 0.871 219 T HN 0.267 nan 8.240 nan 0.000 0.454 220 A N 2.283 125.082 122.820 -0.035 0.000 1.858 220 A HA -0.150 4.170 4.320 0.001 0.000 0.216 220 A C 2.181 179.691 177.584 -0.122 0.000 1.190 220 A CA 1.765 53.751 52.037 -0.086 0.000 0.617 220 A CB -0.934 18.032 19.000 -0.057 0.000 0.827 220 A HN 0.590 nan 8.150 nan 0.000 0.443 221 N N -1.887 116.730 118.700 -0.138 0.000 2.061 221 N HA -0.240 4.501 4.740 0.001 0.000 0.193 221 N C 1.813 177.159 175.510 -0.272 0.000 1.030 221 N CA 1.800 54.741 53.050 -0.182 0.000 0.856 221 N CB -0.332 38.042 38.487 -0.189 0.000 1.023 221 N HN 0.591 nan 8.380 nan 0.000 0.424 222 Y N 0.802 120.784 120.300 -0.530 0.000 2.224 222 Y HA -0.191 4.359 4.550 0.001 0.000 0.289 222 Y C 2.100 177.783 175.900 -0.361 0.000 1.146 222 Y CA 1.142 58.916 58.100 -0.542 0.000 1.182 222 Y CB -0.473 37.434 38.460 -0.922 0.000 0.983 222 Y HN 0.043 nan 8.280 nan 0.000 0.524 223 F N 0.289 119.971 119.950 -0.447 0.000 2.134 223 F HA -0.123 4.405 4.527 0.001 0.000 0.299 223 F C 2.300 177.652 175.800 -0.746 0.000 1.097 223 F CA 1.570 59.235 58.000 -0.558 0.000 1.264 223 F CB -0.867 37.813 39.000 -0.534 0.000 1.001 223 F HN 0.033 nan 8.300 nan 0.000 0.479 224 A N 0.411 122.791 122.820 -0.733 0.000 1.902 224 A HA -0.155 4.165 4.320 0.001 0.000 0.217 224 A C 2.130 179.448 177.584 -0.444 0.000 1.181 224 A CA 1.710 53.332 52.037 -0.691 0.000 0.623 224 A CB -1.297 17.591 19.000 -0.186 0.000 0.818 224 A HN 0.518 nan 8.150 nan 0.000 0.443 225 L N -0.583 120.379 121.223 -0.435 0.000 1.994 225 L HA -0.136 4.204 4.340 0.001 0.000 0.208 225 L C 2.405 178.998 176.870 -0.462 0.000 1.071 225 L CA 2.060 56.663 54.840 -0.396 0.000 0.745 225 L CB -0.364 41.449 42.059 -0.411 0.000 0.892 225 L HN 0.284 nan 8.230 nan 0.000 0.431 226 R N -0.989 119.132 120.500 -0.632 0.000 2.128 226 R HA 0.165 4.505 4.340 0.001 0.000 0.211 226 R C 2.146 178.111 176.300 -0.558 0.000 1.067 226 R CA 0.852 56.615 56.100 -0.562 0.000 1.010 226 R CB -0.803 29.122 30.300 -0.624 0.000 0.922 226 R HN 0.531 nan 8.270 nan 0.000 0.457 227 G N 0.197 108.477 108.800 -0.866 0.000 2.402 227 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 227 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 227 G C 0.709 175.243 174.900 -0.611 0.000 1.162 227 G CA 0.319 44.796 45.100 -1.038 0.000 0.777 227 G HN 0.280 nan 8.290 nan 0.000 0.539 228 W N -0.514 120.440 121.300 -0.577 0.000 3.103 228 W HA 0.352 5.013 4.660 0.001 0.000 0.325 228 W C 0.886 177.252 176.519 -0.255 0.000 1.170 228 W CA -0.406 56.736 57.345 -0.339 0.000 1.712 228 W CB -0.175 29.122 29.460 -0.270 0.000 1.068 228 W HN 0.273 nan 8.180 nan 0.000 0.592 229 Q N -0.776 118.955 119.800 -0.116 0.000 2.487 229 Q HA -0.168 4.173 4.340 0.001 0.000 0.279 229 Q C 0.315 176.268 176.000 -0.078 0.000 1.228 229 Q CA 0.957 56.677 55.803 -0.138 0.000 0.873 229 Q CB -2.169 26.505 28.738 -0.106 0.000 1.260 229 Q HN 0.144 nan 8.270 nan 0.000 0.471 230 A N 0.597 123.391 122.820 -0.043 0.000 2.522 230 A HA 0.183 4.503 4.320 0.001 0.000 0.256 230 A C 0.989 178.536 177.584 -0.061 0.000 1.086 230 A CA 0.060 52.096 52.037 -0.001 0.000 0.763 230 A CB 0.408 19.441 19.000 0.056 0.000 1.024 230 A HN 0.166 nan 8.150 nan 0.000 0.502 231 K N 1.377 121.779 120.400 0.004 0.000 2.459 231 K HA 0.009 4.330 4.320 0.001 0.000 0.193 231 K C -0.125 176.526 176.600 0.086 0.000 1.030 231 K CA 0.703 57.022 56.287 0.053 0.000 1.026 231 K CB 0.193 32.926 32.500 0.387 0.000 0.809 231 K HN 0.746 nan 8.250 nan 0.000 0.504 232 D N 0.783 121.197 120.400 0.023 0.000 2.957 232 D HA 0.051 4.692 4.640 0.001 0.000 0.352 232 D C -1.034 175.289 176.300 0.039 0.000 1.352 232 D CA -0.328 53.688 54.000 0.027 0.000 0.831 232 D CB 0.361 41.127 40.800 -0.057 0.000 1.147 232 D HN -0.130 nan 8.370 nan 0.000 0.467 233 V N -1.701 118.229 119.914 0.027 0.000 2.628 233 V HA 0.735 4.856 4.120 0.001 0.000 0.306 233 V C -0.658 175.484 176.094 0.081 0.000 1.045 233 V CA -0.892 61.428 62.300 0.034 0.000 0.905 233 V CB 1.619 33.419 31.823 -0.037 0.000 0.997 233 V HN -0.017 nan 8.190 nan 0.000 0.436 234 F N 3.472 123.381 119.950 -0.070 0.000 2.556 234 F HA 0.821 5.349 4.527 0.001 0.000 0.327 234 F C -0.492 175.246 175.800 -0.104 0.000 1.059 234 F CA -1.296 56.654 58.000 -0.083 0.000 0.953 234 F CB 2.289 41.289 39.000 -0.000 0.000 1.227 234 F HN 0.441 nan 8.300 nan 0.000 0.478 235 L N 6.191 127.102 121.223 -0.521 0.000 2.599 235 L HA 0.372 4.712 4.340 0.001 0.000 0.241 235 L C -1.765 175.055 176.870 -0.084 0.000 1.207 235 L CA -1.447 53.232 54.840 -0.268 0.000 0.987 235 L CB 0.661 42.512 42.059 -0.347 0.000 1.318 235 L HN 0.334 nan 8.230 nan 0.000 0.458 236 P HA -0.092 nan 4.420 nan 0.000 0.234 236 P C 0.065 177.457 177.300 0.152 0.000 1.167 236 P CA 0.974 64.162 63.100 0.146 0.000 0.763 236 P CB 0.493 32.281 31.700 0.147 0.000 0.835 237 D N -0.361 120.166 120.400 0.212 0.000 2.363 237 D HA 0.037 4.678 4.640 0.001 0.000 0.214 237 D C 0.111 176.619 176.300 0.346 0.000 1.093 237 D CA 0.098 54.253 54.000 0.258 0.000 0.837 237 D CB 0.106 41.078 40.800 0.287 0.000 0.948 237 D HN 0.233 nan 8.370 nan 0.000 0.507 238 D N -0.070 120.575 120.400 0.408 0.000 2.351 238 D HA -0.064 4.576 4.640 0.001 0.000 0.251 238 D C 1.239 177.745 176.300 0.344 0.000 1.137 238 D CA -0.364 53.927 54.000 0.484 0.000 0.879 238 D CB 0.922 42.103 40.800 0.635 0.000 1.181 238 D HN -0.139 nan 8.370 nan 0.000 0.448 239 Y N 3.857 124.211 120.300 0.089 0.000 2.002 239 Y HA -0.294 4.256 4.550 0.001 0.000 0.268 239 Y C 1.660 177.627 175.900 0.112 0.000 1.177 239 Y CA 1.971 60.093 58.100 0.037 0.000 1.111 239 Y CB -0.608 37.813 38.460 -0.065 0.000 0.952 239 Y HN 0.569 nan 8.280 nan 0.000 0.491 240 L N -0.168 121.181 121.223 0.210 0.000 2.083 240 L HA -0.181 4.159 4.340 0.001 0.000 0.209 240 L C 2.210 179.226 176.870 0.244 0.000 1.083 240 L CA 1.470 56.384 54.840 0.123 0.000 0.752 240 L CB -0.919 41.230 42.059 0.149 0.000 0.899 240 L HN 0.321 nan 8.230 nan 0.000 0.433 241 I N -0.111 120.687 120.570 0.379 0.000 2.208 241 I HA -0.304 3.866 4.170 0.001 0.000 0.245 241 I C 2.402 178.772 176.117 0.422 0.000 1.097 241 I CA 1.399 62.937 61.300 0.397 0.000 1.363 241 I CB -1.183 36.982 38.000 0.275 0.000 1.051 241 I HN 0.374 nan 8.210 nan 0.000 0.413 242 K N 0.301 120.860 120.400 0.266 0.000 2.097 242 K HA -0.194 4.126 4.320 0.001 0.000 0.206 242 K C 2.031 178.735 176.600 0.175 0.000 1.049 242 K CA 1.165 57.578 56.287 0.210 0.000 0.933 242 K CB -0.173 32.399 32.500 0.119 0.000 0.717 242 K HN 0.457 nan 8.250 nan 0.000 0.442 243 Q N 0.054 119.905 119.800 0.086 0.000 2.230 243 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 243 Q C 1.974 178.032 176.000 0.098 0.000 0.963 243 Q CA 0.734 56.553 55.803 0.028 0.000 0.866 243 Q CB 0.205 28.892 28.738 -0.086 0.000 0.931 243 Q HN 0.163 nan 8.270 nan 0.000 0.452 244 R N -0.364 120.251 120.500 0.191 0.000 2.153 244 R HA 0.001 4.341 4.340 0.001 0.000 0.218 244 R C 0.149 176.468 176.300 0.032 0.000 1.072 244 R CA 0.717 56.917 56.100 0.166 0.000 0.990 244 R CB 0.241 30.670 30.300 0.215 0.000 0.889 244 R HN 0.169 nan 8.270 nan 0.000 0.452 245 F N 1.511 121.581 119.950 0.201 0.000 2.438 245 F HA 0.346 4.874 4.527 0.001 0.000 0.315 245 F C -2.106 173.730 175.800 0.059 0.000 1.258 245 F CA -2.967 55.110 58.000 0.127 0.000 1.180 245 F CB 0.567 39.648 39.000 0.135 0.000 1.412 245 F HN -0.269 nan 8.300 nan 0.000 0.544 246 P HA -0.057 nan 4.420 nan 0.000 0.257 246 P C 0.978 178.329 177.300 0.085 0.000 1.144 246 P CA 1.320 64.468 63.100 0.080 0.000 0.761 246 P CB 0.336 32.051 31.700 0.024 0.000 0.734 247 G N 2.476 111.320 108.800 0.073 0.000 2.233 247 G HA2 -0.306 3.655 3.960 0.001 0.000 0.270 247 G HA3 -0.306 3.655 3.960 0.001 0.000 0.270 247 G C 0.081 175.025 174.900 0.074 0.000 1.011 247 G CA 0.002 45.140 45.100 0.062 0.000 0.762 247 G HN 0.469 nan 8.290 nan 0.000 0.511 248 M N 1.137 120.801 119.600 0.105 0.000 2.404 248 M HA 0.406 4.887 4.480 0.001 0.000 0.338 248 M C 1.026 177.369 176.300 0.071 0.000 1.150 248 M CA -0.318 55.038 55.300 0.094 0.000 1.016 248 M CB 1.658 34.336 32.600 0.130 0.000 1.672 248 M HN 0.327 nan 8.290 nan 0.000 0.448 249 T N -0.653 113.931 114.554 0.049 0.000 2.849 249 T HA 0.296 4.646 4.350 0.001 0.000 0.284 249 T C -2.184 172.532 174.700 0.028 0.000 1.004 249 T CA -1.566 60.559 62.100 0.042 0.000 1.021 249 T CB 0.723 69.612 68.868 0.035 0.000 1.013 249 T HN 0.350 nan 8.240 nan 0.000 0.527 250 P HA -0.165 nan 4.420 nan 0.000 0.216 250 P C 1.728 179.037 177.300 0.016 0.000 1.157 250 P CA 1.949 65.071 63.100 0.037 0.000 0.880 250 P CB -0.336 31.399 31.700 0.058 0.000 0.791 251 A N -0.655 122.175 122.820 0.018 0.000 1.902 251 A HA -0.284 4.036 4.320 0.001 0.000 0.217 251 A C 2.229 179.811 177.584 -0.004 0.000 1.181 251 A CA 1.781 53.824 52.037 0.009 0.000 0.623 251 A CB -1.318 17.690 19.000 0.013 0.000 0.818 251 A HN 0.235 nan 8.150 nan 0.000 0.443 252 Q N -0.575 119.225 119.800 0.001 0.000 2.079 252 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 252 Q C 2.059 178.043 176.000 -0.026 0.000 0.974 252 Q CA 1.463 57.271 55.803 0.009 0.000 0.840 252 Q CB -0.312 28.446 28.738 0.032 0.000 0.898 252 Q HN 0.742 nan 8.270 nan 0.000 0.430 253 I N 0.433 120.933 120.570 -0.116 0.000 2.142 253 I HA -0.303 3.867 4.170 0.001 0.000 0.240 253 I C 2.671 178.653 176.117 -0.225 0.000 1.078 253 I CA 1.235 62.323 61.300 -0.353 0.000 1.343 253 I CB -0.306 37.442 38.000 -0.419 0.000 1.046 253 I HN 0.166 nan 8.210 nan 0.000 0.405 254 R N 0.941 121.384 120.500 -0.094 0.000 2.105 254 R HA -0.170 4.170 4.340 0.001 0.000 0.239 254 R C 2.513 178.756 176.300 -0.095 0.000 1.135 254 R CA 1.322 57.384 56.100 -0.064 0.000 0.967 254 R CB -0.147 30.153 30.300 0.001 0.000 0.861 254 R HN 0.224 nan 8.270 nan 0.000 0.442 255 R N -0.611 119.851 120.500 -0.064 0.000 2.073 255 R HA -0.187 4.153 4.340 0.001 0.000 0.234 255 R C 2.153 178.384 176.300 -0.115 0.000 1.134 255 R CA 1.799 57.856 56.100 -0.071 0.000 0.952 255 R CB -0.653 29.628 30.300 -0.032 0.000 0.850 255 R HN 0.329 nan 8.270 nan 0.000 0.433 256 Y N 0.982 121.158 120.300 -0.207 0.000 2.181 256 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 256 Y C 2.128 177.731 175.900 -0.496 0.000 1.146 256 Y CA 1.578 59.528 58.100 -0.250 0.000 1.164 256 Y CB -0.366 38.041 38.460 -0.088 0.000 0.982 256 Y HN 0.100 nan 8.280 nan 0.000 0.515 257 A N 0.193 122.837 122.820 -0.294 0.000 2.125 257 A HA -0.166 4.155 4.320 0.001 0.000 0.219 257 A C 1.933 179.279 177.584 -0.398 0.000 1.156 257 A CA 1.509 53.240 52.037 -0.510 0.000 0.671 257 A CB -0.670 17.803 19.000 -0.879 0.000 0.794 257 A HN 0.678 nan 8.150 nan 0.000 0.459 258 E N 0.106 120.103 120.200 -0.338 0.000 2.265 258 E HA -0.234 4.117 4.350 0.001 0.000 0.196 258 E C 1.999 178.424 176.600 -0.292 0.000 0.996 258 E CA 1.134 57.390 56.400 -0.241 0.000 0.832 258 E CB -0.270 29.314 29.700 -0.193 0.000 0.756 258 E HN 0.872 nan 8.360 nan 0.000 0.491 259 R N 0.463 120.645 120.500 -0.531 0.000 2.237 259 R HA -0.096 4.245 4.340 0.001 0.000 0.219 259 R C 1.112 177.189 176.300 -0.373 0.000 1.080 259 R CA 0.873 56.645 56.100 -0.547 0.000 0.995 259 R CB -0.151 29.649 30.300 -0.833 0.000 0.875 259 R HN 0.222 nan 8.270 nan 0.000 0.462 260 W N 2.185 123.445 121.300 -0.067 0.000 3.220 260 W HA 0.291 4.952 4.660 0.001 0.000 0.328 260 W C 0.278 176.801 176.519 0.006 0.000 1.205 260 W CA -1.091 56.257 57.345 0.004 0.000 1.773 260 W CB -0.131 29.350 29.460 0.036 0.000 1.086 260 W HN 0.035 nan 8.180 nan 0.000 0.622 261 K N 3.420 123.874 120.400 0.089 0.000 2.414 261 K HA -0.040 4.280 4.320 0.001 0.000 0.272 261 K C -1.242 175.289 176.600 -0.114 0.000 0.993 261 K CA -0.411 55.858 56.287 -0.030 0.000 0.964 261 K CB 1.207 33.657 32.500 -0.083 0.000 0.925 261 K HN -0.211 nan 8.250 nan 0.000 0.487 262 P HA 0.077 nan 4.420 nan 0.000 0.254 262 P C -1.018 175.914 177.300 -0.613 0.000 1.494 262 P CA -0.059 62.714 63.100 -0.544 0.000 0.961 262 P CB -0.181 31.066 31.700 -0.754 0.000 1.493 263 W N -0.023 121.362 121.300 0.142 0.000 2.390 263 W HA 0.434 5.095 4.660 0.001 0.000 0.397 263 W C 1.572 178.211 176.519 0.201 0.000 0.839 263 W CA -0.688 56.780 57.345 0.205 0.000 2.576 263 W CB 0.225 29.817 29.460 0.220 0.000 1.346 263 W HN -0.150 nan 8.180 nan 0.000 0.708 264 R N -0.040 120.649 120.500 0.314 0.000 2.127 264 R HA -0.143 4.197 4.340 0.001 0.000 0.238 264 R C 2.013 178.473 176.300 0.266 0.000 1.134 264 R CA 1.701 58.000 56.100 0.332 0.000 0.975 264 R CB -0.197 30.278 30.300 0.292 0.000 0.865 264 R HN 0.088 nan 8.270 nan 0.000 0.447 265 S N -0.287 115.472 115.700 0.098 0.000 2.383 265 S HA -0.120 4.350 4.470 0.001 0.000 0.227 265 S C 1.434 175.903 174.600 -0.218 0.000 1.026 265 S CA 1.101 59.218 58.200 -0.139 0.000 0.981 265 S CB -0.187 62.840 63.200 -0.289 0.000 0.818 265 S HN 0.323 nan 8.310 nan 0.000 0.472 266 Y N 1.675 121.987 120.300 0.021 0.000 2.220 266 Y HA 0.017 4.567 4.550 0.001 0.000 0.291 266 Y C 2.645 178.535 175.900 -0.017 0.000 1.129 266 Y CA 0.457 58.532 58.100 -0.041 0.000 1.161 266 Y CB -0.975 37.466 38.460 -0.033 0.000 0.997 266 Y HN 0.240 nan 8.280 nan 0.000 0.522 267 A N 0.091 122.957 122.820 0.076 0.000 1.892 267 A HA -0.242 4.078 4.320 0.001 0.000 0.218 267 A C 2.231 179.696 177.584 -0.198 0.000 1.188 267 A CA 1.947 53.811 52.037 -0.288 0.000 0.631 267 A CB -1.206 17.459 19.000 -0.560 0.000 0.822 267 A HN 0.450 nan 8.150 nan 0.000 0.447 268 L N -0.288 120.899 121.223 -0.059 0.000 2.042 268 L HA -0.141 4.199 4.340 0.001 0.000 0.210 268 L C 2.299 178.965 176.870 -0.339 0.000 1.076 268 L CA 1.814 56.422 54.840 -0.386 0.000 0.749 268 L CB -0.415 41.232 42.059 -0.687 0.000 0.893 268 L HN 0.421 nan 8.230 nan 0.000 0.432 269 L N -1.427 119.688 121.223 -0.179 0.000 2.093 269 L HA -0.226 4.114 4.340 0.001 0.000 0.208 269 L C 2.467 179.364 176.870 0.045 0.000 1.085 269 L CA 1.306 56.156 54.840 0.017 0.000 0.755 269 L CB -0.733 41.237 42.059 -0.150 0.000 0.904 269 L HN 0.387 nan 8.230 nan 0.000 0.435 270 H N -0.533 118.464 119.070 -0.122 0.000 2.363 270 H HA -0.072 4.484 4.556 0.001 0.000 0.301 270 H C 2.300 177.547 175.328 -0.134 0.000 1.074 270 H CA 1.514 57.469 56.048 -0.155 0.000 1.354 270 H CB 0.084 29.684 29.762 -0.270 0.000 1.397 270 H HN 0.191 nan 8.280 nan 0.000 0.516 271 I N -0.851 119.618 120.570 -0.169 0.000 2.315 271 I HA -0.278 3.893 4.170 0.001 0.000 0.248 271 I C 1.786 177.928 176.117 0.042 0.000 1.117 271 I CA 0.595 61.692 61.300 -0.338 0.000 1.404 271 I CB -0.160 37.500 38.000 -0.566 0.000 1.071 271 I HN 0.393 nan 8.210 nan 0.000 0.419 272 W N 0.764 122.051 121.300 -0.021 0.000 2.358 272 W HA -0.180 4.481 4.660 0.001 0.000 0.303 272 W C 1.532 177.985 176.519 -0.109 0.000 1.208 272 W CA 0.952 58.293 57.345 -0.007 0.000 1.274 272 W CB -0.752 28.789 29.460 0.135 0.000 1.138 272 W HN 0.135 nan 8.180 nan 0.000 0.515 273 Y N -0.403 120.095 120.300 0.330 0.000 2.801 273 Y HA 0.223 4.774 4.550 0.001 0.000 0.340 273 Y C 0.142 176.149 175.900 0.179 0.000 1.088 273 Y CA 0.412 58.676 58.100 0.273 0.000 1.444 273 Y CB -0.224 38.489 38.460 0.421 0.000 1.251 273 Y HN -0.383 nan 8.280 nan 0.000 0.522 274 T N 0.415 115.091 114.554 0.203 0.000 3.198 274 T HA 0.089 4.439 4.350 0.001 0.000 0.352 274 T C -0.372 174.440 174.700 0.188 0.000 1.197 274 T CA -0.694 61.523 62.100 0.194 0.000 1.427 274 T CB 0.258 69.245 68.868 0.198 0.000 0.983 274 T HN 0.064 nan 8.240 nan 0.000 0.560 275 E N 1.242 121.521 120.200 0.132 0.000 2.529 275 E HA 0.188 4.539 4.350 0.001 0.000 0.259 275 E C 1.394 178.062 176.600 0.113 0.000 0.966 275 E CA 1.472 57.931 56.400 0.097 0.000 0.937 275 E CB 0.673 30.411 29.700 0.064 0.000 0.923 275 E HN 0.995 nan 8.360 nan 0.000 0.468 276 G N 3.708 112.567 108.800 0.098 0.000 2.179 276 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 276 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 276 G C 0.084 175.033 174.900 0.080 0.000 0.977 276 G CA 0.315 45.455 45.100 0.067 0.000 0.641 276 G HN 0.610 nan 8.290 nan 0.000 0.533 277 W N 2.309 123.594 121.300 -0.025 0.000 2.148 277 W HA 0.534 5.195 4.660 0.001 0.000 0.347 277 W C 0.643 177.097 176.519 -0.108 0.000 1.288 277 W CA 0.866 58.184 57.345 -0.045 0.000 1.252 277 W CB 0.432 29.870 29.460 -0.036 0.000 1.156 277 W HN 0.571 nan 8.180 nan 0.000 0.580 278 Q N 5.747 124.873 119.800 -1.123 0.000 2.391 278 Q HA 0.442 4.783 4.340 0.001 0.000 0.279 278 Q C -2.751 172.224 176.000 -1.709 0.000 1.028 278 Q CA -2.232 52.929 55.803 -1.070 0.000 0.836 278 Q CB 2.163 30.605 28.738 -0.492 0.000 1.414 278 Q HN 0.232 nan 8.270 nan 0.000 0.397 279 P HA 0.051 nan 4.420 nan 0.000 0.272 279 P C -0.747 176.366 177.300 -0.310 0.000 1.230 279 P CA -0.011 62.624 63.100 -0.775 0.000 0.788 279 P CB 0.769 32.098 31.700 -0.618 0.000 0.949 280 D N 0.811 121.225 120.400 0.024 0.000 2.414 280 D HA 0.036 4.676 4.640 0.001 0.000 0.251 280 D C 1.035 177.377 176.300 0.070 0.000 1.252 280 D CA -0.075 53.951 54.000 0.043 0.000 0.999 280 D CB 0.457 41.322 40.800 0.107 0.000 1.093 280 D HN 0.415 nan 8.370 nan 0.000 0.515 281 E N -0.414 119.808 120.200 0.037 0.000 2.416 281 E HA 0.195 4.545 4.350 0.001 0.000 0.189 281 E C 0.128 176.761 176.600 0.054 0.000 1.091 281 E CA -0.238 56.182 56.400 0.034 0.000 0.889 281 E CB 0.337 30.043 29.700 0.009 0.000 1.015 281 E HN 0.289 nan 8.360 nan 0.000 0.479 282 A N 0.000 122.873 122.820 0.088 0.000 2.254 282 A HA 0.000 4.320 4.320 0.001 0.000 0.244 282 A CA 0.000 52.066 52.037 0.048 0.000 0.836 282 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486