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_C 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 E 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.345 55.300 0.076 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 Y N -0.180 120.168 120.300 0.080 0.000 2.545 2 Y HA 0.748 5.299 4.550 0.002 0.000 0.348 2 Y C 0.478 176.395 175.900 0.029 0.000 1.002 2 Y CA -0.495 57.635 58.100 0.051 0.000 1.039 2 Y CB 2.425 40.909 38.460 0.040 0.000 1.271 2 Y HN 0.682 nan 8.280 nan 0.000 0.467 3 T N 0.695 115.335 114.554 0.144 0.000 2.861 3 T HA 0.830 5.181 4.350 0.001 0.000 0.287 3 T C -1.278 173.423 174.700 0.001 0.000 1.003 3 T CA -0.783 61.298 62.100 -0.033 0.000 0.977 3 T CB 1.046 69.836 68.868 -0.129 0.000 0.996 3 T HN 0.511 nan 8.240 nan 0.000 0.448 4 L N 3.242 124.449 121.223 -0.027 0.000 2.438 4 L HA 0.520 4.860 4.340 0.001 0.000 0.270 4 L C -0.384 176.497 176.870 0.019 0.000 0.972 4 L CA -1.068 53.795 54.840 0.039 0.000 0.831 4 L CB 2.071 44.199 42.059 0.115 0.000 1.273 4 L HN 0.921 nan 8.230 nan 0.000 0.405 5 N N 0.815 119.510 118.700 -0.008 0.000 2.478 5 N HA 0.719 5.460 4.740 0.001 0.000 0.275 5 N C -1.081 174.496 175.510 0.111 0.000 1.221 5 N CA -0.634 52.351 53.050 -0.109 0.000 0.979 5 N CB 1.208 39.586 38.487 -0.181 0.000 1.202 5 N HN 0.499 nan 8.380 nan 0.000 0.564 6 W N -2.132 119.226 121.300 0.097 0.000 3.047 6 W HA 0.514 5.174 4.660 0.001 0.000 0.341 6 W C -1.343 175.213 176.519 0.061 0.000 1.225 6 W CA -1.112 56.300 57.345 0.112 0.000 1.150 6 W CB 0.740 30.314 29.460 0.190 0.000 1.470 6 W HN 0.620 nan 8.180 nan 0.000 0.578 7 Q N 2.542 122.577 119.800 0.393 0.000 2.340 7 Q HA 0.520 4.861 4.340 0.001 0.000 0.259 7 Q C -2.498 173.646 176.000 0.240 0.000 0.964 7 Q CA -2.026 53.885 55.803 0.180 0.000 0.900 7 Q CB 1.503 30.291 28.738 0.083 0.000 1.228 7 Q HN 0.155 nan 8.270 nan 0.000 0.449 8 P HA 0.120 nan 4.420 nan 0.000 0.269 8 P C -2.506 174.796 177.300 0.004 0.000 1.215 8 P CA -0.733 62.400 63.100 0.056 0.000 0.780 8 P CB 0.242 31.832 31.700 -0.183 0.000 0.898 9 P HA 0.220 nan 4.420 nan 0.000 0.279 9 P C -1.580 175.722 177.300 0.004 0.000 1.276 9 P CA -0.108 63.011 63.100 0.031 0.000 0.801 9 P CB 0.692 32.383 31.700 -0.015 0.000 1.127 10 Y N -0.150 120.055 120.300 -0.157 0.000 2.294 10 Y HA 0.167 4.717 4.550 0.001 0.000 0.329 10 Y C -0.672 174.987 175.900 -0.401 0.000 1.135 10 Y CA -1.030 56.795 58.100 -0.459 0.000 1.213 10 Y CB 0.609 38.505 38.460 -0.940 0.000 1.141 10 Y HN 0.243 nan 8.280 nan 0.000 0.446 11 D N 4.666 124.952 120.400 -0.189 0.000 2.489 11 D HA -0.029 4.612 4.640 0.001 0.000 0.237 11 D C 0.504 176.872 176.300 0.114 0.000 1.212 11 D CA 0.323 54.321 54.000 -0.003 0.000 1.058 11 D CB 0.078 40.837 40.800 -0.069 0.000 1.098 11 D HN 0.731 nan 8.370 nan 0.000 0.509 12 W N 1.367 122.790 121.300 0.206 0.000 2.381 12 W HA -0.199 4.461 4.660 -0.000 0.000 0.301 12 W C 2.746 179.329 176.519 0.106 0.000 1.205 12 W CA 1.083 58.493 57.345 0.109 0.000 1.285 12 W CB -0.374 29.024 29.460 -0.104 0.000 1.133 12 W HN 0.399 nan 8.180 nan 0.000 0.521 13 S N -1.459 114.437 115.700 0.328 0.000 2.419 13 S HA -0.272 4.199 4.470 0.001 0.000 0.235 13 S C 1.445 176.178 174.600 0.221 0.000 1.019 13 S CA 1.239 59.578 58.200 0.232 0.000 0.982 13 S CB -1.059 62.256 63.200 0.193 0.000 0.789 13 S HN 0.516 nan 8.310 nan 0.000 0.490 14 W N 1.488 122.818 121.300 0.049 0.000 2.539 14 W HA 0.196 4.858 4.660 0.002 0.000 0.299 14 W C 2.184 178.703 176.519 0.000 0.000 1.165 14 W CA 0.697 58.039 57.345 -0.005 0.000 1.400 14 W CB -0.388 29.010 29.460 -0.103 0.000 1.123 14 W HN 0.275 nan 8.180 nan 0.000 0.533 15 M N 1.056 120.673 119.600 0.029 0.000 2.073 15 M HA -0.220 4.260 4.480 0.001 0.000 0.258 15 M C 1.936 178.173 176.300 -0.106 0.000 1.070 15 M CA 2.108 57.273 55.300 -0.224 0.000 1.103 15 M CB -1.227 31.378 32.600 0.009 0.000 1.321 15 M HN 0.174 nan 8.290 nan 0.000 0.405 16 L N -0.771 120.510 121.223 0.097 0.000 2.141 16 L HA -0.066 4.275 4.340 0.001 0.000 0.209 16 L C 2.444 179.342 176.870 0.047 0.000 1.094 16 L CA 1.065 55.989 54.840 0.140 0.000 0.763 16 L CB -1.342 40.824 42.059 0.178 0.000 0.908 16 L HN 0.585 nan 8.230 nan 0.000 0.437 17 G N -0.532 108.252 108.800 -0.028 0.000 2.408 17 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 17 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 17 G C 1.442 176.274 174.900 -0.113 0.000 1.150 17 G CA 0.351 45.418 45.100 -0.055 0.000 0.776 17 G HN 0.279 nan 8.290 nan 0.000 0.542 18 F N 1.354 121.048 119.950 -0.427 0.000 2.051 18 F HA 0.025 4.552 4.527 0.000 0.000 0.296 18 F C 2.489 178.153 175.800 -0.226 0.000 1.122 18 F CA 1.330 59.054 58.000 -0.460 0.000 1.201 18 F CB -0.311 38.165 39.000 -0.875 0.000 0.978 18 F HN 0.025 nan 8.300 nan 0.000 0.472 19 L N 0.063 121.389 121.223 0.172 0.000 2.131 19 L HA -0.198 4.143 4.340 0.001 0.000 0.210 19 L C 2.765 179.674 176.870 0.065 0.000 1.092 19 L CA 1.017 55.953 54.840 0.161 0.000 0.759 19 L CB -1.372 40.823 42.059 0.226 0.000 0.903 19 L HN 0.294 nan 8.230 nan 0.000 0.435 20 A N 0.425 123.267 122.820 0.036 0.000 1.883 20 A HA -0.205 4.116 4.320 0.001 0.000 0.217 20 A C 2.595 180.152 177.584 -0.045 0.000 1.186 20 A CA 1.875 53.917 52.037 0.009 0.000 0.624 20 A CB -0.732 18.266 19.000 -0.003 0.000 0.822 20 A HN 0.398 nan 8.150 nan 0.000 0.444 21 A N -0.239 122.513 122.820 -0.113 0.000 1.908 21 A HA -0.160 4.161 4.320 0.001 0.000 0.218 21 A C 2.100 179.598 177.584 -0.144 0.000 1.181 21 A CA 1.542 53.491 52.037 -0.147 0.000 0.627 21 A CB -0.361 18.503 19.000 -0.227 0.000 0.818 21 A HN 0.557 nan 8.150 nan 0.000 0.445 22 R N -0.402 119.994 120.500 -0.173 0.000 2.388 22 R HA 0.403 4.744 4.340 0.001 0.000 0.247 22 R C 0.514 176.806 176.300 -0.012 0.000 0.931 22 R CA 0.203 56.235 56.100 -0.113 0.000 1.082 22 R CB -0.082 30.114 30.300 -0.173 0.000 1.135 22 R HN 0.432 nan 8.270 nan 0.000 0.525 23 A N 1.104 123.928 122.820 0.007 0.000 2.520 23 A HA 0.168 4.488 4.320 0.001 0.000 0.235 23 A C 0.268 177.887 177.584 0.060 0.000 1.065 23 A CA 0.090 52.161 52.037 0.056 0.000 0.764 23 A CB 0.464 19.489 19.000 0.042 0.000 1.002 23 A HN 0.078 nan 8.150 nan 0.000 0.502 24 V N 3.129 123.100 119.914 0.095 0.000 2.313 24 V HA 0.179 4.300 4.120 0.001 0.000 0.278 24 V C 0.668 176.818 176.094 0.093 0.000 1.017 24 V CA -0.443 61.922 62.300 0.108 0.000 0.823 24 V CB 0.901 32.836 31.823 0.187 0.000 1.010 24 V HN 0.941 nan 8.190 nan 0.000 0.443 25 S N 3.465 119.198 115.700 0.055 0.000 2.810 25 S HA 0.039 4.510 4.470 0.001 0.000 0.329 25 S C 1.295 175.926 174.600 0.051 0.000 1.231 25 S CA 1.160 59.382 58.200 0.037 0.000 1.042 25 S CB 0.003 63.210 63.200 0.013 0.000 0.756 25 S HN 1.123 nan 8.310 nan 0.000 0.504 26 S N 1.174 116.903 115.700 0.048 0.000 2.427 26 S HA -0.158 4.313 4.470 0.001 0.000 0.253 26 S C 0.950 175.682 174.600 0.220 0.000 1.246 26 S CA 1.036 59.277 58.200 0.069 0.000 1.421 26 S CB -1.055 62.171 63.200 0.043 0.000 1.769 26 S HN 0.576 nan 8.310 nan 0.000 0.620 27 V N 0.821 120.870 119.914 0.224 0.000 3.379 27 V HA 0.247 4.367 4.120 0.001 0.000 0.249 27 V C 0.541 176.772 176.094 0.228 0.000 1.184 27 V CA 1.148 63.603 62.300 0.258 0.000 1.106 27 V CB 0.390 32.363 31.823 0.250 0.000 0.826 27 V HN 0.614 nan 8.190 nan 0.000 0.465 28 E N -0.100 120.219 120.200 0.199 0.000 2.383 28 E HA 0.603 4.954 4.350 0.001 0.000 0.275 28 E C -1.122 175.528 176.600 0.084 0.000 0.918 28 E CA -0.706 55.746 56.400 0.086 0.000 0.764 28 E CB 2.062 31.759 29.700 -0.005 0.000 1.252 28 E HN 0.206 nan 8.360 nan 0.000 0.449 29 T N -1.404 113.157 114.554 0.012 0.000 2.848 29 T HA 0.645 4.996 4.350 0.001 0.000 0.285 29 T C -0.642 173.972 174.700 -0.144 0.000 0.995 29 T CA -0.799 61.298 62.100 -0.004 0.000 0.970 29 T CB 1.235 70.166 68.868 0.104 0.000 0.976 29 T HN 0.248 nan 8.240 nan 0.000 0.441 30 V N 1.696 121.525 119.914 -0.142 0.000 2.569 30 V HA 0.817 4.937 4.120 0.001 0.000 0.301 30 V C 0.095 176.040 176.094 -0.247 0.000 1.044 30 V CA -0.790 61.402 62.300 -0.180 0.000 0.874 30 V CB 1.142 32.980 31.823 0.024 0.000 1.002 30 V HN 1.365 nan 8.190 nan 0.000 0.424 31 A N 2.521 125.053 122.820 -0.480 0.000 2.344 31 A HA 0.742 5.063 4.320 0.001 0.000 0.307 31 A C 0.525 178.000 177.584 -0.182 0.000 1.151 31 A CA -0.454 51.385 52.037 -0.329 0.000 0.842 31 A CB 0.899 19.651 19.000 -0.413 0.000 1.350 31 A HN 0.695 nan 8.150 nan 0.000 0.459 32 D N 0.227 120.589 120.400 -0.064 0.000 2.309 32 D HA -0.086 4.555 4.640 0.001 0.000 0.212 32 D C 1.871 178.185 176.300 0.023 0.000 0.968 32 D CA 1.962 55.965 54.000 0.005 0.000 0.882 32 D CB 0.036 40.855 40.800 0.032 0.000 0.918 32 D HN 0.503 nan 8.370 nan 0.000 0.503 33 S N -1.368 114.347 115.700 0.025 0.000 2.502 33 S HA 0.122 4.592 4.470 0.001 0.000 0.215 33 S C 0.360 175.058 174.600 0.162 0.000 1.009 33 S CA -0.411 57.850 58.200 0.102 0.000 0.908 33 S CB 0.036 63.347 63.200 0.185 0.000 0.801 33 S HN 0.361 nan 8.310 nan 0.000 0.505 34 Y N -1.630 118.679 120.300 0.017 0.000 2.713 34 Y HA 0.739 5.289 4.550 -0.000 0.000 0.335 34 Y C -1.519 174.465 175.900 0.140 0.000 1.222 34 Y CA -2.336 55.782 58.100 0.030 0.000 1.061 34 Y CB 0.402 38.870 38.460 0.014 0.000 1.314 34 Y HN 0.027 nan 8.280 nan 0.000 0.453 35 Y N 1.524 121.938 120.300 0.190 0.000 2.485 35 Y HA 0.908 5.458 4.550 0.000 0.000 0.345 35 Y C -1.124 174.962 175.900 0.311 0.000 0.998 35 Y CA -0.743 57.473 58.100 0.194 0.000 1.059 35 Y CB 1.973 40.645 38.460 0.352 0.000 1.234 35 Y HN 1.131 nan 8.280 nan 0.000 0.461 36 A N 5.854 128.378 122.820 -0.493 0.000 2.577 36 A HA 0.862 5.183 4.320 0.001 0.000 0.297 36 A C -1.523 175.751 177.584 -0.518 0.000 1.060 36 A CA -0.836 51.039 52.037 -0.269 0.000 0.697 36 A CB 1.610 20.666 19.000 0.094 0.000 1.281 36 A HN 0.983 nan 8.150 nan 0.000 0.402 37 R N -0.423 119.808 120.500 -0.448 0.000 2.756 37 R HA 0.760 5.100 4.340 0.001 0.000 0.273 37 R C -0.579 175.383 176.300 -0.564 0.000 1.030 37 R CA -0.211 55.622 56.100 -0.444 0.000 0.887 37 R CB 0.765 30.937 30.300 -0.213 0.000 1.274 37 R HN 1.123 nan 8.270 nan 0.000 0.461 38 S N 0.491 115.926 115.700 -0.442 0.000 2.586 38 S HA 0.656 5.127 4.470 0.001 0.000 0.274 38 S C -0.396 174.142 174.600 -0.102 0.000 1.281 38 S CA -0.712 57.302 58.200 -0.309 0.000 1.035 38 S CB 1.213 64.353 63.200 -0.099 0.000 0.962 38 S HN 0.494 nan 8.310 nan 0.000 0.512 39 L N 1.416 122.604 121.223 -0.058 0.000 2.482 39 L HA 0.812 5.152 4.340 0.001 0.000 0.263 39 L C -0.739 176.162 176.870 0.053 0.000 0.957 39 L CA -0.321 54.525 54.840 0.011 0.000 0.836 39 L CB 1.737 43.793 42.059 -0.004 0.000 1.324 39 L HN 1.111 nan 8.230 nan 0.000 0.406 40 A N 3.604 126.474 122.820 0.084 0.000 2.401 40 A HA 0.900 5.220 4.320 0.001 0.000 0.310 40 A C -1.467 176.183 177.584 0.109 0.000 1.075 40 A CA -0.511 51.590 52.037 0.107 0.000 0.746 40 A CB 2.102 21.170 19.000 0.115 0.000 1.277 40 A HN 0.614 nan 8.150 nan 0.000 0.425 41 V N 2.324 122.320 119.914 0.137 0.000 2.670 41 V HA 0.574 4.695 4.120 0.001 0.000 0.258 41 V C 0.780 176.978 176.094 0.173 0.000 0.906 41 V CA 0.391 62.777 62.300 0.143 0.000 0.887 41 V CB -0.305 31.602 31.823 0.141 0.000 1.059 41 V HN 2.382 nan 8.190 nan 0.000 0.484 42 G N 3.068 111.924 108.800 0.093 0.000 2.509 42 G HA2 -0.198 3.762 3.960 0.001 0.000 0.256 42 G HA3 -0.198 3.762 3.960 0.001 0.000 0.256 42 G C 0.271 175.148 174.900 -0.038 0.000 1.152 42 G CA 0.285 45.401 45.100 0.026 0.000 0.951 42 G HN 0.482 nan 8.290 nan 0.000 0.559 43 E N 0.971 121.049 120.200 -0.204 0.000 2.359 43 E HA 0.286 4.637 4.350 0.001 0.000 0.187 43 E C -0.500 175.895 176.600 -0.341 0.000 1.081 43 E CA 0.268 56.509 56.400 -0.265 0.000 0.929 43 E CB -0.062 29.445 29.700 -0.322 0.000 1.086 43 E HN 0.381 nan 8.360 nan 0.000 0.462 44 Y N 0.195 120.519 120.300 0.041 0.000 2.328 44 Y HA 0.451 5.014 4.550 0.022 0.000 0.336 44 Y C 0.562 176.492 175.900 0.050 0.000 0.960 44 Y CA -0.680 57.447 58.100 0.044 0.000 1.134 44 Y CB 1.260 39.742 38.460 0.037 0.000 1.166 44 Y HN -0.241 nan 8.280 nan 0.000 0.464 45 R N 1.166 121.797 120.500 0.218 0.000 2.808 45 R HA 0.878 5.219 4.340 0.001 0.000 0.272 45 R C -0.473 175.919 176.300 0.153 0.000 0.995 45 R CA -1.063 55.130 56.100 0.155 0.000 0.917 45 R CB 2.721 33.100 30.300 0.132 0.000 1.217 45 R HN 0.875 nan 8.270 nan 0.000 0.471 46 G N -0.029 108.834 108.800 0.104 0.000 2.325 46 G HA2 0.314 4.275 3.960 0.001 0.000 0.295 46 G HA3 0.314 4.275 3.960 0.001 0.000 0.295 46 G C -1.909 172.913 174.900 -0.130 0.000 1.274 46 G CA -0.660 44.491 45.100 0.084 0.000 0.857 46 G HN 0.323 nan 8.290 nan 0.000 0.499 47 V N 0.104 119.816 119.914 -0.338 0.000 2.459 47 V HA 0.638 4.759 4.120 0.001 0.000 0.295 47 V C 0.028 175.940 176.094 -0.304 0.000 1.029 47 V CA -0.735 61.241 62.300 -0.539 0.000 0.874 47 V CB 1.432 32.643 31.823 -1.020 0.000 0.985 47 V HN 0.654 nan 8.190 nan 0.000 0.438 48 V N 3.710 123.490 119.914 -0.224 0.000 2.427 48 V HA 0.488 4.608 4.120 0.001 0.000 0.286 48 V C 0.251 176.323 176.094 -0.037 0.000 1.034 48 V CA -0.137 62.119 62.300 -0.073 0.000 0.893 48 V CB 1.918 33.748 31.823 0.012 0.000 0.982 48 V HN 0.983 nan 8.190 nan 0.000 0.452 49 T N 4.494 119.062 114.554 0.024 0.000 2.809 49 T HA 0.689 5.040 4.350 0.001 0.000 0.284 49 T C -0.171 174.619 174.700 0.150 0.000 0.992 49 T CA -0.301 61.841 62.100 0.071 0.000 0.957 49 T CB 1.447 70.312 68.868 -0.004 0.000 0.942 49 T HN 0.865 nan 8.240 nan 0.000 0.439 50 A N 4.101 127.071 122.820 0.251 0.000 2.303 50 A HA 0.832 5.153 4.320 0.001 0.000 0.320 50 A C -0.497 177.162 177.584 0.125 0.000 1.192 50 A CA -0.714 51.454 52.037 0.219 0.000 0.821 50 A CB 0.339 19.553 19.000 0.356 0.000 1.188 50 A HN 0.880 nan 8.150 nan 0.000 0.492 51 I N 4.741 125.334 120.570 0.039 0.000 2.439 51 I HA 0.318 4.489 4.170 0.001 0.000 0.283 51 I C -2.387 173.653 176.117 -0.128 0.000 1.023 51 I CA -2.145 59.143 61.300 -0.019 0.000 1.100 51 I CB 2.512 40.522 38.000 0.017 0.000 1.238 51 I HN 0.446 nan 8.210 nan 0.000 0.445 52 P HA 0.055 nan 4.420 nan 0.000 0.276 52 P C -0.861 176.326 177.300 -0.189 0.000 1.230 52 P CA -0.032 62.682 63.100 -0.644 0.000 0.776 52 P CB 1.406 31.966 31.700 -1.900 0.000 0.888 53 D N 3.369 123.806 120.400 0.062 0.000 2.590 53 D HA 0.166 4.807 4.640 0.001 0.000 0.280 53 D C 1.386 177.773 176.300 0.144 0.000 1.197 53 D CA -0.629 53.427 54.000 0.093 0.000 0.967 53 D CB -0.545 40.344 40.800 0.149 0.000 0.987 53 D HN 0.182 nan 8.370 nan 0.000 0.508 54 I N 1.135 121.839 120.570 0.223 0.000 2.236 54 I HA -0.352 3.818 4.170 0.001 0.000 0.249 54 I C 2.354 178.634 176.117 0.271 0.000 1.102 54 I CA 1.203 62.746 61.300 0.404 0.000 1.365 54 I CB -0.207 37.973 38.000 0.300 0.000 1.051 54 I HN 0.314 nan 8.210 nan 0.000 0.420 55 A N 1.950 124.840 122.820 0.115 0.000 1.859 55 A HA -0.236 4.085 4.320 0.001 0.000 0.217 55 A C 2.102 179.626 177.584 -0.101 0.000 1.198 55 A CA 2.272 54.325 52.037 0.027 0.000 0.629 55 A CB -0.605 18.395 19.000 0.001 0.000 0.830 55 A HN 0.633 nan 8.150 nan 0.000 0.446 56 R N -1.486 118.920 120.500 -0.156 0.000 2.694 56 R HA 0.326 4.667 4.340 0.001 0.000 0.334 56 R C -0.659 175.382 176.300 -0.432 0.000 1.143 56 R CA 0.078 55.976 56.100 -0.335 0.000 1.073 56 R CB -0.980 29.191 30.300 -0.214 0.000 1.366 56 R HN 0.671 nan 8.270 nan 0.000 0.577 57 H N -0.185 118.612 119.070 -0.455 0.000 2.591 57 H HA -0.193 4.364 4.556 0.001 0.000 0.325 57 H C -0.760 173.764 175.328 -1.341 0.000 1.096 57 H CA 0.866 56.263 56.048 -1.085 0.000 1.108 57 H CB -0.961 28.393 29.762 -0.679 0.000 1.590 57 H HN 0.529 nan 8.280 nan 0.000 0.399 58 T N 0.791 114.568 114.554 -1.295 0.000 2.942 58 T HA 0.473 4.823 4.350 0.001 0.000 0.327 58 T C -1.491 172.982 174.700 -0.378 0.000 1.360 58 T CA -0.967 60.685 62.100 -0.747 0.000 1.055 58 T CB 1.633 70.210 68.868 -0.484 0.000 1.261 58 T HN 0.264 nan 8.240 nan 0.000 0.485 59 L N 4.420 125.602 121.223 -0.070 0.000 2.305 59 L HA 0.648 4.988 4.340 0.001 0.000 0.284 59 L C -0.908 175.861 176.870 -0.168 0.000 1.013 59 L CA -0.212 54.644 54.840 0.027 0.000 0.819 59 L CB 1.001 43.171 42.059 0.185 0.000 1.227 59 L HN 0.800 nan 8.230 nan 0.000 0.417 60 H N 5.735 124.804 119.070 -0.001 0.000 2.562 60 H HA 0.502 5.059 4.556 0.001 0.000 0.314 60 H C -0.573 174.792 175.328 0.062 0.000 1.079 60 H CA -0.287 55.779 56.048 0.030 0.000 1.349 60 H CB 1.007 30.767 29.762 -0.004 0.000 1.432 60 H HN 0.374 nan 8.280 nan 0.000 0.479 61 I N 3.217 123.912 120.570 0.208 0.000 2.405 61 I HA 0.117 4.288 4.170 0.001 0.000 0.280 61 I C 0.138 176.385 176.117 0.216 0.000 1.027 61 I CA -0.590 60.819 61.300 0.183 0.000 1.161 61 I CB 0.425 38.504 38.000 0.132 0.000 1.300 61 I HN 0.644 nan 8.210 nan 0.000 0.463 62 N N 7.002 125.799 118.700 0.163 0.000 2.524 62 N HA 0.574 5.315 4.740 0.001 0.000 0.283 62 N C -1.335 174.240 175.510 0.109 0.000 1.142 62 N CA -0.214 52.931 53.050 0.157 0.000 0.984 62 N CB 1.185 39.722 38.487 0.083 0.000 1.155 62 N HN 0.494 nan 8.380 nan 0.000 0.467 63 L N 1.622 122.926 121.223 0.136 0.000 2.381 63 L HA 0.372 4.712 4.340 0.001 0.000 0.274 63 L C 0.098 177.018 176.870 0.085 0.000 0.988 63 L CA -1.060 53.824 54.840 0.072 0.000 0.824 63 L CB 1.764 43.849 42.059 0.045 0.000 1.263 63 L HN 0.594 nan 8.230 nan 0.000 0.410 64 S N 1.652 117.382 115.700 0.050 0.000 2.563 64 S HA 0.131 4.602 4.470 0.001 0.000 0.284 64 S C 1.376 176.063 174.600 0.144 0.000 1.331 64 S CA 0.328 58.609 58.200 0.135 0.000 1.047 64 S CB 1.316 64.596 63.200 0.133 0.000 0.859 64 S HN 0.737 nan 8.310 nan 0.000 0.514 65 A N 4.395 127.315 122.820 0.166 0.000 2.032 65 A HA 0.008 4.329 4.320 0.001 0.000 0.221 65 A C 2.115 179.769 177.584 0.117 0.000 1.165 65 A CA 1.917 54.028 52.037 0.124 0.000 0.645 65 A CB -1.393 17.672 19.000 0.110 0.000 0.807 65 A HN 1.111 nan 8.150 nan 0.000 0.453 66 G N -0.848 108.043 108.800 0.152 0.000 2.484 66 G HA2 0.041 4.002 3.960 0.001 0.000 0.218 66 G HA3 0.041 4.002 3.960 0.001 0.000 0.218 66 G C 1.290 176.282 174.900 0.152 0.000 1.130 66 G CA 0.808 46.008 45.100 0.168 0.000 0.784 66 G HN 0.473 nan 8.290 nan 0.000 0.543 67 L N -0.260 121.015 121.223 0.087 0.000 2.585 67 L HA 0.237 4.578 4.340 0.001 0.000 0.226 67 L C 2.308 179.137 176.870 -0.069 0.000 1.113 67 L CA -0.018 54.831 54.840 0.014 0.000 0.876 67 L CB 0.276 42.346 42.059 0.018 0.000 1.072 67 L HN 0.064 nan 8.230 nan 0.000 0.468 68 E N 1.529 121.715 120.200 -0.024 0.000 2.171 68 E HA -0.187 4.164 4.350 0.001 0.000 0.197 68 E C -0.661 175.885 176.600 -0.091 0.000 0.997 68 E CA 1.594 57.986 56.400 -0.013 0.000 0.810 68 E CB -0.848 28.878 29.700 0.043 0.000 0.738 68 E HN 0.295 nan 8.360 nan 0.000 0.467 69 P HA -0.044 nan 4.420 nan 0.000 0.233 69 P C 0.001 177.085 177.300 -0.360 0.000 1.167 69 P CA 0.943 63.849 63.100 -0.324 0.000 0.770 69 P CB 0.275 31.636 31.700 -0.565 0.000 0.837 70 V N -5.564 114.143 119.914 -0.345 0.000 2.771 70 V HA 0.631 4.751 4.120 0.001 0.000 0.355 70 V C 1.330 177.338 176.094 -0.144 0.000 1.289 70 V CA -0.066 62.099 62.300 -0.224 0.000 1.231 70 V CB -0.333 31.357 31.823 -0.221 0.000 1.396 70 V HN -0.096 nan 8.190 nan 0.000 0.628 71 A N 1.591 124.327 122.820 -0.140 0.000 1.883 71 A HA 0.024 4.345 4.320 0.001 0.000 0.217 71 A C 2.473 179.939 177.584 -0.197 0.000 1.186 71 A CA 2.577 54.489 52.037 -0.208 0.000 0.624 71 A CB -0.779 18.097 19.000 -0.206 0.000 0.822 71 A HN 1.304 nan 8.150 nan 0.000 0.444 72 A N -0.151 122.602 122.820 -0.112 0.000 1.859 72 A HA -0.264 4.056 4.320 0.001 0.000 0.217 72 A C 1.918 179.466 177.584 -0.060 0.000 1.198 72 A CA 1.878 53.873 52.037 -0.070 0.000 0.629 72 A CB -0.784 18.199 19.000 -0.029 0.000 0.830 72 A HN 0.642 nan 8.150 nan 0.000 0.446 73 E N -1.094 119.077 120.200 -0.047 0.000 2.204 73 E HA -0.179 4.171 4.350 0.001 0.000 0.195 73 E C 2.026 178.606 176.600 -0.033 0.000 0.990 73 E CA 1.081 57.465 56.400 -0.025 0.000 0.821 73 E CB -0.363 29.334 29.700 -0.005 0.000 0.750 73 E HN 0.701 nan 8.360 nan 0.000 0.477 74 C N 0.324 119.585 119.300 -0.065 0.000 2.475 74 C HA -0.016 4.445 4.460 0.001 0.000 0.279 74 C C 2.552 177.505 174.990 -0.062 0.000 1.322 74 C CA 0.207 59.186 59.018 -0.065 0.000 1.734 74 C CB -0.733 26.946 27.740 -0.102 0.000 2.005 74 C HN 0.382 nan 8.230 nan 0.000 0.495 75 L N 1.054 122.220 121.223 -0.095 0.000 2.072 75 L HA -0.068 4.272 4.340 0.001 0.000 0.205 75 L C 2.875 179.744 176.870 -0.001 0.000 1.079 75 L CA 1.491 56.297 54.840 -0.056 0.000 0.752 75 L CB -0.809 41.197 42.059 -0.088 0.000 0.906 75 L HN 0.281 nan 8.230 nan 0.000 0.436 76 A N 0.185 122.999 122.820 -0.010 0.000 1.972 76 A HA -0.193 4.128 4.320 0.001 0.000 0.219 76 A C 2.333 179.915 177.584 -0.003 0.000 1.169 76 A CA 1.490 53.529 52.037 0.004 0.000 0.635 76 A CB -0.291 18.709 19.000 0.001 0.000 0.810 76 A HN 0.322 nan 8.150 nan 0.000 0.446 77 K N -1.107 119.285 120.400 -0.013 0.000 2.057 77 K HA -0.058 4.262 4.320 0.001 0.000 0.206 77 K C 2.014 178.581 176.600 -0.055 0.000 1.050 77 K CA 1.371 57.639 56.287 -0.031 0.000 0.935 77 K CB -0.246 32.241 32.500 -0.021 0.000 0.715 77 K HN 0.339 nan 8.250 nan 0.000 0.439 78 M N 0.898 120.495 119.600 -0.005 0.000 2.132 78 M HA -0.117 4.364 4.480 0.001 0.000 0.263 78 M C 2.539 178.894 176.300 0.093 0.000 1.065 78 M CA 1.690 57.015 55.300 0.042 0.000 1.122 78 M CB -1.183 31.529 32.600 0.188 0.000 1.365 78 M HN 0.157 nan 8.290 nan 0.000 0.411 79 S N 0.272 116.034 115.700 0.104 0.000 2.382 79 S HA -0.138 4.333 4.470 0.001 0.000 0.228 79 S C 2.056 176.692 174.600 0.060 0.000 1.027 79 S CA 1.013 59.292 58.200 0.132 0.000 0.991 79 S CB -0.463 62.798 63.200 0.101 0.000 0.823 79 S HN 0.476 nan 8.310 nan 0.000 0.469 80 R N 0.099 120.589 120.500 -0.016 0.000 2.148 80 R HA 0.157 4.498 4.340 0.001 0.000 0.223 80 R C 2.340 178.544 176.300 -0.161 0.000 1.088 80 R CA 1.032 57.092 56.100 -0.067 0.000 0.985 80 R CB -0.518 29.741 30.300 -0.068 0.000 0.880 80 R HN 0.440 nan 8.270 nan 0.000 0.451 81 L N -0.147 120.916 121.223 -0.267 0.000 2.027 81 L HA -0.046 4.295 4.340 0.001 0.000 0.206 81 L C 1.118 177.643 176.870 -0.576 0.000 1.074 81 L CA 1.813 56.338 54.840 -0.524 0.000 0.745 81 L CB -0.172 41.393 42.059 -0.824 0.000 0.898 81 L HN -0.033 nan 8.230 nan 0.000 0.433 82 F N -0.012 119.904 119.950 -0.058 0.000 2.660 82 F HA 0.235 4.763 4.527 0.002 0.000 0.302 82 F C 0.656 176.455 175.800 -0.001 0.000 1.103 82 F CA -0.484 57.502 58.000 -0.023 0.000 1.340 82 F CB -1.032 38.027 39.000 0.098 0.000 1.048 82 F HN 0.099 nan 8.300 nan 0.000 0.551 83 D N 1.136 121.578 120.400 0.069 0.000 2.740 83 D HA -0.222 4.418 4.640 0.001 0.000 0.231 83 D C 0.871 177.245 176.300 0.124 0.000 1.194 83 D CA 0.427 54.448 54.000 0.035 0.000 0.673 83 D CB -0.769 39.991 40.800 -0.065 0.000 0.995 83 D HN 0.355 nan 8.370 nan 0.000 0.411 84 L N 0.157 121.509 121.223 0.215 0.000 2.418 84 L HA -0.097 4.244 4.340 0.001 0.000 0.218 84 L C 2.487 179.475 176.870 0.198 0.000 1.125 84 L CA 0.781 55.797 54.840 0.292 0.000 0.835 84 L CB -0.415 41.848 42.059 0.339 0.000 0.953 84 L HN 0.288 nan 8.230 nan 0.000 0.454 85 Q N -0.044 119.831 119.800 0.126 0.000 2.297 85 Q HA -0.076 4.265 4.340 0.001 0.000 0.204 85 Q C 1.269 177.303 176.000 0.056 0.000 0.962 85 Q CA 0.515 56.371 55.803 0.088 0.000 0.879 85 Q CB -1.072 27.709 28.738 0.072 0.000 0.947 85 Q HN 0.386 nan 8.270 nan 0.000 0.462 86 C N 1.964 121.283 119.300 0.032 0.000 2.702 86 C HA 0.196 4.657 4.460 0.001 0.000 0.411 86 C C 0.123 175.058 174.990 -0.090 0.000 1.286 86 C CA -0.017 58.965 59.018 -0.060 0.000 1.979 86 C CB -0.331 27.340 27.740 -0.115 0.000 2.728 86 C HN 0.693 nan 8.230 nan 0.000 0.652 87 N N 4.994 123.575 118.700 -0.199 0.000 2.664 87 N HA 0.288 5.029 4.740 0.001 0.000 0.257 87 N C -1.636 173.698 175.510 -0.294 0.000 1.108 87 N CA -1.451 51.491 53.050 -0.180 0.000 0.822 87 N CB 1.648 40.053 38.487 -0.135 0.000 1.199 87 N HN 0.527 nan 8.380 nan 0.000 0.529 88 P HA -0.177 nan 4.420 nan 0.000 0.220 88 P C 0.829 177.971 177.300 -0.262 0.000 1.144 88 P CA 1.178 64.089 63.100 -0.315 0.000 0.800 88 P CB 0.625 32.181 31.700 -0.240 0.000 0.772 89 Q N -0.524 119.164 119.800 -0.188 0.000 2.079 89 Q HA -0.072 4.268 4.340 0.001 0.000 0.200 89 Q C 2.436 178.344 176.000 -0.153 0.000 0.974 89 Q CA 1.131 56.852 55.803 -0.137 0.000 0.840 89 Q CB -0.351 28.336 28.738 -0.084 0.000 0.898 89 Q HN 0.347 nan 8.270 nan 0.000 0.430 90 I N -0.235 120.215 120.570 -0.200 0.000 2.235 90 I HA -0.205 3.966 4.170 0.001 0.000 0.241 90 I C 2.248 178.155 176.117 -0.350 0.000 1.085 90 I CA 0.683 61.870 61.300 -0.189 0.000 1.378 90 I CB -0.311 37.596 38.000 -0.155 0.000 1.076 90 I HN 0.013 nan 8.210 nan 0.000 0.415 91 V N 1.449 120.955 119.914 -0.680 0.000 2.216 91 V HA -0.274 3.846 4.120 0.001 0.000 0.243 91 V C 2.170 178.002 176.094 -0.435 0.000 1.044 91 V CA 2.037 63.813 62.300 -0.873 0.000 0.995 91 V CB -0.914 30.156 31.823 -1.256 0.000 0.633 91 V HN 0.435 nan 8.190 nan 0.000 0.446 92 N N 0.890 119.361 118.700 -0.383 0.000 2.258 92 N HA -0.124 4.617 4.740 0.001 0.000 0.187 92 N C 1.435 176.847 175.510 -0.164 0.000 1.012 92 N CA 1.580 54.469 53.050 -0.268 0.000 0.870 92 N CB -0.364 37.978 38.487 -0.241 0.000 0.977 92 N HN 0.563 nan 8.380 nan 0.000 0.434 93 G N -0.869 107.849 108.800 -0.138 0.000 3.709 93 G HA2 0.459 4.420 3.960 0.001 0.000 0.272 93 G HA3 0.459 4.420 3.960 0.001 0.000 0.272 93 G C 0.503 175.405 174.900 0.005 0.000 1.259 93 G CA 0.373 45.439 45.100 -0.057 0.000 1.512 93 G HN 0.320 nan 8.290 nan 0.000 0.625 94 A N -0.347 122.491 122.820 0.030 0.000 2.487 94 A HA 0.267 4.588 4.320 0.001 0.000 0.192 94 A C 1.073 178.777 177.584 0.200 0.000 1.709 94 A CA -0.111 52.017 52.037 0.151 0.000 1.105 94 A CB -0.207 18.965 19.000 0.287 0.000 1.081 94 A HN 0.301 nan 8.150 nan 0.000 0.445 95 L N -0.844 120.435 121.223 0.093 0.000 2.749 95 L HA 0.412 4.753 4.340 0.001 0.000 0.242 95 L C 1.675 178.608 176.870 0.104 0.000 1.103 95 L CA 0.499 55.401 54.840 0.104 0.000 0.906 95 L CB 0.204 42.187 42.059 -0.127 0.000 1.228 95 L HN 0.659 nan 8.230 nan 0.000 0.517 96 G N 2.478 111.303 108.800 0.042 0.000 2.596 96 G HA2 -0.464 3.497 3.960 0.001 0.000 0.295 96 G HA3 -0.464 3.497 3.960 0.001 0.000 0.295 96 G C 0.830 175.736 174.900 0.010 0.000 1.240 96 G CA 1.039 46.163 45.100 0.040 0.000 0.985 96 G HN 0.446 nan 8.290 nan 0.000 0.555 97 R N -0.162 120.375 120.500 0.061 0.000 2.133 97 R HA -0.018 4.323 4.340 0.001 0.000 0.247 97 R C 2.582 178.910 176.300 0.047 0.000 1.151 97 R CA 2.474 58.610 56.100 0.060 0.000 0.971 97 R CB -1.100 29.264 30.300 0.107 0.000 0.866 97 R HN 1.038 nan 8.270 nan 0.000 0.447 98 L N 0.497 121.776 121.223 0.094 0.000 2.043 98 L HA 0.024 4.365 4.340 0.001 0.000 0.212 98 L C 0.969 177.638 176.870 -0.335 0.000 1.075 98 L CA 2.327 57.169 54.840 0.004 0.000 0.752 98 L CB -0.950 41.113 42.059 0.007 0.000 0.891 98 L HN 0.424 nan 8.230 nan 0.000 0.432 99 G N -2.295 106.217 108.800 -0.481 0.000 3.565 99 G HA2 0.556 4.517 3.960 0.001 0.000 0.346 99 G HA3 0.556 4.517 3.960 0.001 0.000 0.346 99 G C 0.124 174.802 174.900 -0.371 0.000 1.363 99 G CA 0.229 44.819 45.100 -0.850 0.000 1.134 99 G HN 0.542 nan 8.290 nan 0.000 0.471 100 A N 0.976 123.659 122.820 -0.228 0.000 2.189 100 A HA 0.634 4.954 4.320 0.001 0.000 0.177 100 A C 1.909 179.450 177.584 -0.073 0.000 1.745 100 A CA 1.323 53.290 52.037 -0.117 0.000 1.284 100 A CB -0.131 18.831 19.000 -0.063 0.000 1.508 100 A HN 0.968 nan 8.150 nan 0.000 0.440 101 A N 0.542 123.327 122.820 -0.058 0.000 1.975 101 A HA 0.213 4.533 4.320 0.001 0.000 0.215 101 A C 1.212 178.775 177.584 -0.035 0.000 1.170 101 A CA 0.711 52.735 52.037 -0.022 0.000 0.656 101 A CB -0.047 18.960 19.000 0.011 0.000 0.821 101 A HN 0.379 nan 8.150 nan 0.000 0.449 102 R N -0.373 120.095 120.500 -0.053 0.000 2.644 102 R HA 0.219 4.560 4.340 0.001 0.000 0.271 102 R C -2.486 173.762 176.300 -0.087 0.000 1.687 102 R CA -1.387 54.660 56.100 -0.088 0.000 1.655 102 R CB 0.825 31.037 30.300 -0.147 0.000 1.285 102 R HN 0.207 nan 8.270 nan 0.000 0.643 103 P HA -0.097 nan 4.420 nan 0.000 0.221 103 P C 1.074 178.250 177.300 -0.208 0.000 1.150 103 P CA 1.026 64.043 63.100 -0.139 0.000 0.800 103 P CB 0.278 31.898 31.700 -0.133 0.000 0.787 104 G N 0.792 109.461 108.800 -0.217 0.000 3.186 104 G HA2 0.017 3.977 3.960 0.001 0.000 0.214 104 G HA3 0.017 3.977 3.960 0.001 0.000 0.214 104 G C 0.460 175.057 174.900 -0.506 0.000 1.222 104 G CA -0.204 44.716 45.100 -0.301 0.000 0.921 104 G HN 0.189 nan 8.290 nan 0.000 0.504 105 L N 1.267 122.176 121.223 -0.523 0.000 2.367 105 L HA 0.475 4.816 4.340 0.001 0.000 0.275 105 L C -0.362 176.119 176.870 -0.648 0.000 1.129 105 L CA 0.157 54.529 54.840 -0.781 0.000 0.839 105 L CB 0.779 42.325 42.059 -0.854 0.000 1.133 105 L HN 0.085 nan 8.230 nan 0.000 0.453 106 R N 3.884 124.011 120.500 -0.621 0.000 2.854 106 R HA 0.438 4.779 4.340 0.001 0.000 0.271 106 R C -1.088 175.086 176.300 -0.209 0.000 0.994 106 R CA -1.113 54.745 56.100 -0.404 0.000 0.945 106 R CB 1.857 31.731 30.300 -0.711 0.000 1.194 106 R HN 0.442 nan 8.270 nan 0.000 0.476 107 L N 3.838 124.955 121.223 -0.178 0.000 2.295 107 L HA 0.399 4.740 4.340 0.001 0.000 0.288 107 L C -2.263 174.418 176.870 -0.315 0.000 1.079 107 L CA -1.869 52.789 54.840 -0.302 0.000 0.830 107 L CB 0.603 42.377 42.059 -0.477 0.000 1.200 107 L HN 0.309 nan 8.230 nan 0.000 0.438 108 P HA 0.207 nan 4.420 nan 0.000 0.264 108 P C 0.197 177.260 177.300 -0.395 0.000 1.229 108 P CA 0.075 62.859 63.100 -0.526 0.000 0.780 108 P CB 0.667 31.706 31.700 -1.101 0.000 0.808 109 G N 2.424 111.018 108.800 -0.344 0.000 3.137 109 G HA2 0.468 4.429 3.960 0.001 0.000 0.163 109 G HA3 0.468 4.429 3.960 0.001 0.000 0.163 109 G C -0.157 174.568 174.900 -0.291 0.000 1.602 109 G CA 0.060 44.975 45.100 -0.308 0.000 1.067 109 G HN 0.643 nan 8.290 nan 0.000 0.568 110 C N -4.282 114.859 119.300 -0.265 0.000 3.292 110 C HA 0.738 5.199 4.460 0.001 0.000 0.369 110 C C 0.804 175.674 174.990 -0.200 0.000 1.664 110 C CA -0.151 58.731 59.018 -0.227 0.000 1.204 110 C CB 1.129 28.746 27.740 -0.205 0.000 1.978 110 C HN 0.568 nan 8.230 nan 0.000 0.435 111 V N 0.669 120.495 119.914 -0.147 0.000 3.572 111 V HA 0.307 4.428 4.120 0.001 0.000 0.260 111 V C -0.429 175.636 176.094 -0.048 0.000 1.324 111 V CA 1.710 63.953 62.300 -0.095 0.000 1.068 111 V CB 0.252 32.041 31.823 -0.056 0.000 0.837 111 V HN 0.990 nan 8.190 nan 0.000 0.450 112 D N -1.389 118.978 120.400 -0.056 0.000 2.890 112 D HA 0.512 5.152 4.640 0.001 0.000 0.233 112 D C 0.704 177.016 176.300 0.019 0.000 1.306 112 D CA 0.349 54.354 54.000 0.008 0.000 0.929 112 D CB 1.932 42.755 40.800 0.038 0.000 1.512 112 D HN 0.053 nan 8.370 nan 0.000 0.568 113 A N 3.400 126.276 122.820 0.094 0.000 1.892 113 A HA -0.142 4.179 4.320 0.001 0.000 0.218 113 A C 1.897 179.645 177.584 0.274 0.000 1.188 113 A CA 1.508 53.644 52.037 0.165 0.000 0.631 113 A CB -0.909 18.251 19.000 0.267 0.000 0.822 113 A HN 0.667 nan 8.150 nan 0.000 0.447 114 F N 0.768 120.793 119.950 0.125 0.000 2.134 114 F HA -0.154 4.377 4.527 0.006 0.000 0.299 114 F C 2.150 177.965 175.800 0.024 0.000 1.097 114 F CA 2.147 60.199 58.000 0.087 0.000 1.264 114 F CB -0.435 38.613 39.000 0.080 0.000 1.001 114 F HN 0.460 nan 8.300 nan 0.000 0.479 115 E N -0.249 119.802 120.200 -0.248 0.000 2.038 115 E HA -0.344 4.006 4.350 0.001 0.000 0.195 115 E C 2.249 178.544 176.600 -0.509 0.000 1.000 115 E CA 1.497 57.513 56.400 -0.641 0.000 0.803 115 E CB -0.337 28.939 29.700 -0.708 0.000 0.750 115 E HN 0.422 nan 8.360 nan 0.000 0.448 116 Q N 0.192 119.841 119.800 -0.252 0.000 2.181 116 Q HA -0.108 4.232 4.340 0.001 0.000 0.205 116 Q C 1.887 177.881 176.000 -0.011 0.000 0.980 116 Q CA 1.987 57.718 55.803 -0.121 0.000 0.862 116 Q CB -0.859 27.815 28.738 -0.106 0.000 0.905 116 Q HN 0.381 nan 8.270 nan 0.000 0.429 117 G N -0.708 108.072 108.800 -0.034 0.000 2.421 117 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 117 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 117 G C 1.447 176.170 174.900 -0.296 0.000 1.171 117 G CA 0.976 45.887 45.100 -0.316 0.000 0.775 117 G HN 0.318 nan 8.290 nan 0.000 0.543 118 V N 0.737 120.404 119.914 -0.411 0.000 2.490 118 V HA -0.123 3.998 4.120 0.001 0.000 0.250 118 V C 2.973 179.044 176.094 -0.039 0.000 1.061 118 V CA 1.585 63.744 62.300 -0.236 0.000 1.064 118 V CB -0.369 31.320 31.823 -0.223 0.000 0.670 118 V HN 0.298 nan 8.190 nan 0.000 0.461 119 R N 0.158 120.623 120.500 -0.058 0.000 2.062 119 R HA -0.060 4.281 4.340 0.001 0.000 0.231 119 R C 2.493 178.846 176.300 0.090 0.000 1.136 119 R CA 1.470 57.592 56.100 0.037 0.000 0.948 119 R CB -0.877 29.421 30.300 -0.004 0.000 0.845 119 R HN 0.509 nan 8.270 nan 0.000 0.430 120 A N 1.863 124.744 122.820 0.102 0.000 1.873 120 A HA -0.187 4.133 4.320 0.001 0.000 0.218 120 A C 2.283 179.960 177.584 0.156 0.000 1.193 120 A CA 1.489 53.623 52.037 0.162 0.000 0.629 120 A CB -0.701 18.376 19.000 0.129 0.000 0.826 120 A HN 0.198 nan 8.150 nan 0.000 0.447 121 I N -0.623 119.993 120.570 0.078 0.000 2.163 121 I HA -0.278 3.893 4.170 0.001 0.000 0.243 121 I C 2.357 178.535 176.117 0.102 0.000 1.085 121 I CA 1.422 62.775 61.300 0.089 0.000 1.347 121 I CB -0.341 37.682 38.000 0.038 0.000 1.044 121 I HN 0.307 nan 8.210 nan 0.000 0.408 122 L N 0.162 121.436 121.223 0.085 0.000 2.217 122 L HA -0.061 4.280 4.340 0.001 0.000 0.211 122 L C 2.498 179.406 176.870 0.064 0.000 1.107 122 L CA 1.049 55.932 54.840 0.071 0.000 0.783 122 L CB -0.760 41.346 42.059 0.078 0.000 0.919 122 L HN 0.275 nan 8.230 nan 0.000 0.442 123 G N -1.038 107.823 108.800 0.101 0.000 2.559 123 G HA2 -0.143 3.818 3.960 0.001 0.000 0.216 123 G HA3 -0.143 3.818 3.960 0.001 0.000 0.216 123 G C 0.670 175.587 174.900 0.029 0.000 1.126 123 G CA -0.268 44.879 45.100 0.078 0.000 0.778 123 G HN 0.341 nan 8.290 nan 0.000 0.543 124 Q N -0.196 119.650 119.800 0.076 0.000 2.264 124 Q HA 0.237 4.578 4.340 0.001 0.000 0.296 124 Q C 0.955 176.852 176.000 -0.170 0.000 1.103 124 Q CA 0.143 55.912 55.803 -0.057 0.000 0.967 124 Q CB 0.634 29.395 28.738 0.038 0.000 1.090 124 Q HN 0.272 nan 8.270 nan 0.000 0.379 125 L N 2.271 123.299 121.223 -0.324 0.000 3.370 125 L HA -0.345 3.995 4.340 0.001 0.000 0.308 125 L C 0.225 176.952 176.870 -0.237 0.000 4.222 125 L CA 2.246 56.915 54.840 -0.284 0.000 1.163 125 L CB -1.737 40.207 42.059 -0.191 0.000 3.373 125 L HN 0.544 nan 8.230 nan 0.000 0.809 126 V N 0.424 120.240 119.914 -0.163 0.000 3.484 126 V HA 0.413 4.534 4.120 0.001 0.000 0.304 126 V C 1.213 177.219 176.094 -0.147 0.000 1.116 126 V CA -0.057 62.164 62.300 -0.132 0.000 1.187 126 V CB 0.195 31.967 31.823 -0.085 0.000 1.062 126 V HN 1.108 nan 8.190 nan 0.000 0.489 127 S N 1.290 116.915 115.700 -0.124 0.000 2.641 127 S HA 0.308 4.779 4.470 0.001 0.000 0.261 127 S C 0.933 175.468 174.600 -0.110 0.000 1.257 127 S CA -0.016 58.110 58.200 -0.124 0.000 0.983 127 S CB 1.161 64.300 63.200 -0.102 0.000 0.990 127 S HN 0.822 nan 8.310 nan 0.000 0.572 128 V N 1.360 121.203 119.914 -0.118 0.000 2.295 128 V HA -0.153 3.968 4.120 0.001 0.000 0.246 128 V C 3.002 179.046 176.094 -0.083 0.000 1.049 128 V CA 2.330 64.561 62.300 -0.114 0.000 1.024 128 V CB -1.841 29.893 31.823 -0.148 0.000 0.648 128 V HN 0.994 nan 8.190 nan 0.000 0.447 129 A N -0.448 122.326 122.820 -0.075 0.000 1.883 129 A HA -0.299 4.022 4.320 0.001 0.000 0.217 129 A C 2.179 179.737 177.584 -0.043 0.000 1.186 129 A CA 2.574 54.578 52.037 -0.055 0.000 0.624 129 A CB -0.581 18.388 19.000 -0.051 0.000 0.822 129 A HN 0.480 nan 8.150 nan 0.000 0.444 130 M N 0.248 119.819 119.600 -0.047 0.000 2.117 130 M HA 0.010 4.491 4.480 0.001 0.000 0.262 130 M C 2.151 178.435 176.300 -0.027 0.000 1.065 130 M CA 1.696 56.973 55.300 -0.038 0.000 1.114 130 M CB -0.795 31.777 32.600 -0.048 0.000 1.361 130 M HN 0.375 nan 8.290 nan 0.000 0.408 131 A N -0.097 122.703 122.820 -0.032 0.000 1.883 131 A HA -0.034 4.287 4.320 0.001 0.000 0.217 131 A C 2.405 179.996 177.584 0.011 0.000 1.186 131 A CA 2.458 54.488 52.037 -0.011 0.000 0.624 131 A CB -1.565 17.423 19.000 -0.020 0.000 0.822 131 A HN 0.664 nan 8.150 nan 0.000 0.444 132 A N -0.478 122.342 122.820 -0.000 0.000 1.902 132 A HA -0.164 4.157 4.320 0.001 0.000 0.217 132 A C 2.143 179.740 177.584 0.022 0.000 1.181 132 A CA 2.060 54.108 52.037 0.019 0.000 0.623 132 A CB -0.464 18.535 19.000 -0.001 0.000 0.818 132 A HN 0.578 nan 8.150 nan 0.000 0.443 133 K N -0.837 119.565 120.400 0.002 0.000 2.026 133 K HA -0.148 4.173 4.320 0.001 0.000 0.208 133 K C 1.915 178.517 176.600 0.003 0.000 1.048 133 K CA 1.522 57.808 56.287 -0.002 0.000 0.929 133 K CB -0.300 32.193 32.500 -0.013 0.000 0.713 133 K HN 0.310 nan 8.250 nan 0.000 0.439 134 L N 1.290 122.517 121.223 0.005 0.000 1.989 134 L HA -0.168 4.173 4.340 0.001 0.000 0.211 134 L C 2.024 178.908 176.870 0.023 0.000 1.071 134 L CA 2.128 56.974 54.840 0.010 0.000 0.749 134 L CB -1.015 41.051 42.059 0.012 0.000 0.890 134 L HN 0.229 nan 8.230 nan 0.000 0.431 135 T N -0.056 114.528 114.554 0.051 0.000 2.759 135 T HA -0.183 4.167 4.350 0.001 0.000 0.269 135 T C 1.910 176.624 174.700 0.023 0.000 1.042 135 T CA 1.259 63.407 62.100 0.080 0.000 1.140 135 T CB -0.612 68.365 68.868 0.182 0.000 0.864 135 T HN 0.522 nan 8.240 nan 0.000 0.455 136 A N 2.053 124.890 122.820 0.027 0.000 1.940 136 A HA -0.153 4.168 4.320 0.001 0.000 0.219 136 A C 2.431 179.994 177.584 -0.035 0.000 1.176 136 A CA 1.202 53.241 52.037 0.004 0.000 0.631 136 A CB -0.420 18.587 19.000 0.012 0.000 0.814 136 A HN 0.355 nan 8.150 nan 0.000 0.446 137 R N -0.629 119.852 120.500 -0.031 0.000 2.070 137 R HA -0.099 4.241 4.340 0.001 0.000 0.232 137 R C 2.117 178.371 176.300 -0.078 0.000 1.138 137 R CA 1.551 57.621 56.100 -0.051 0.000 0.936 137 R CB -1.083 29.196 30.300 -0.035 0.000 0.839 137 R HN 0.399 nan 8.270 nan 0.000 0.429 138 V N 1.590 121.473 119.914 -0.052 0.000 2.324 138 V HA -0.300 3.821 4.120 0.001 0.000 0.250 138 V C 2.609 178.649 176.094 -0.090 0.000 1.060 138 V CA 2.066 64.350 62.300 -0.026 0.000 1.042 138 V CB -0.885 30.950 31.823 0.020 0.000 0.650 138 V HN 0.425 nan 8.190 nan 0.000 0.450 139 A N -0.827 121.877 122.820 -0.194 0.000 1.877 139 A HA -0.304 4.017 4.320 0.001 0.000 0.216 139 A C 2.169 179.683 177.584 -0.116 0.000 1.186 139 A CA 2.144 54.041 52.037 -0.232 0.000 0.620 139 A CB -0.590 18.264 19.000 -0.243 0.000 0.822 139 A HN 0.522 nan 8.150 nan 0.000 0.443 140 Q N -0.762 118.977 119.800 -0.102 0.000 2.096 140 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 140 Q C 1.879 177.799 176.000 -0.134 0.000 0.982 140 Q CA 1.870 57.620 55.803 -0.088 0.000 0.850 140 Q CB -0.446 28.245 28.738 -0.077 0.000 0.901 140 Q HN 0.574 nan 8.270 nan 0.000 0.422 141 L N -1.229 119.853 121.223 -0.235 0.000 2.072 141 L HA -0.064 4.277 4.340 0.001 0.000 0.205 141 L C 1.056 177.653 176.870 -0.456 0.000 1.079 141 L CA 1.763 56.344 54.840 -0.431 0.000 0.752 141 L CB -0.267 41.358 42.059 -0.724 0.000 0.906 141 L HN 0.279 nan 8.230 nan 0.000 0.436 142 Y N -0.881 119.391 120.300 -0.047 0.000 2.445 142 Y HA 0.483 5.028 4.550 -0.008 0.000 0.247 142 Y C 1.463 177.344 175.900 -0.031 0.000 1.129 142 Y CA -0.435 57.645 58.100 -0.033 0.000 1.251 142 Y CB -0.663 37.781 38.460 -0.027 0.000 1.176 142 Y HN 0.083 nan 8.280 nan 0.000 0.522 143 G N 0.502 109.341 108.800 0.064 0.000 2.503 143 G HA2 0.279 4.240 3.960 0.001 0.000 0.257 143 G HA3 0.279 4.240 3.960 0.001 0.000 0.257 143 G C -0.709 174.229 174.900 0.064 0.000 1.214 143 G CA -0.268 44.861 45.100 0.050 0.000 0.839 143 G HN 0.052 nan 8.290 nan 0.000 0.559 144 E N 0.058 120.306 120.200 0.080 0.000 2.301 144 E HA 0.327 4.678 4.350 0.001 0.000 0.275 144 E C 0.319 176.972 176.600 0.088 0.000 1.030 144 E CA -0.410 56.037 56.400 0.077 0.000 0.852 144 E CB 0.573 30.321 29.700 0.080 0.000 1.060 144 E HN 0.284 nan 8.360 nan 0.000 0.401 145 R N 2.857 123.406 120.500 0.081 0.000 2.536 145 R HA 0.452 4.793 4.340 0.001 0.000 0.279 145 R C -0.325 176.045 176.300 0.117 0.000 1.001 145 R CA -0.733 55.427 56.100 0.100 0.000 1.027 145 R CB 0.279 30.624 30.300 0.074 0.000 1.096 145 R HN 0.533 nan 8.270 nan 0.000 0.502 146 L N 1.381 122.703 121.223 0.165 0.000 2.307 146 L HA 0.206 4.547 4.340 0.001 0.000 0.282 146 L C 0.875 177.819 176.870 0.123 0.000 1.051 146 L CA -0.393 54.559 54.840 0.186 0.000 0.804 146 L CB 1.120 43.376 42.059 0.328 0.000 1.197 146 L HN 0.497 nan 8.230 nan 0.000 0.431 147 D N 0.503 120.946 120.400 0.071 0.000 2.183 147 D HA -0.128 4.513 4.640 0.001 0.000 0.203 147 D C 1.122 177.375 176.300 -0.078 0.000 0.969 147 D CA 1.278 55.283 54.000 0.007 0.000 0.842 147 D CB 0.299 41.103 40.800 0.006 0.000 0.957 147 D HN 0.594 nan 8.370 nan 0.000 0.484 148 D N -1.387 118.918 120.400 -0.158 0.000 2.333 148 D HA 0.032 4.672 4.640 0.001 0.000 0.208 148 D C -0.205 175.522 176.300 -0.957 0.000 0.984 148 D CA 0.498 54.176 54.000 -0.536 0.000 0.873 148 D CB 0.248 40.664 40.800 -0.639 0.000 0.935 148 D HN 0.188 nan 8.370 nan 0.000 0.521 149 F N -0.695 119.317 119.950 0.103 0.000 2.769 149 F HA 0.328 4.852 4.527 -0.004 0.000 0.358 149 F C -1.980 173.891 175.800 0.118 0.000 1.285 149 F CA -2.172 55.915 58.000 0.146 0.000 1.199 149 F CB 1.799 40.964 39.000 0.275 0.000 1.558 149 F HN -0.223 nan 8.300 nan 0.000 0.583 150 P HA -0.233 nan 4.420 nan 0.000 0.217 150 P C 1.654 178.997 177.300 0.073 0.000 1.148 150 P CA 1.534 64.683 63.100 0.083 0.000 0.828 150 P CB 0.232 31.950 31.700 0.028 0.000 0.783 151 E N -1.372 118.855 120.200 0.044 0.000 2.204 151 E HA -0.161 4.189 4.350 0.001 0.000 0.194 151 E C 0.140 176.653 176.600 -0.144 0.000 0.989 151 E CA 1.020 57.361 56.400 -0.098 0.000 0.824 151 E CB -0.696 28.869 29.700 -0.225 0.000 0.756 151 E HN 0.262 nan 8.360 nan 0.000 0.477 152 Y N 0.328 120.701 120.300 0.122 0.000 2.432 152 Y HA 0.588 5.137 4.550 -0.001 0.000 0.322 152 Y C 0.407 176.362 175.900 0.091 0.000 1.246 152 Y CA -1.113 57.043 58.100 0.094 0.000 1.268 152 Y CB 1.408 39.920 38.460 0.086 0.000 1.276 152 Y HN -0.047 nan 8.280 nan 0.000 0.499 153 I N 0.733 121.482 120.570 0.298 0.000 2.722 153 I HA 0.415 4.585 4.170 0.001 0.000 0.292 153 I C -1.411 174.807 176.117 0.169 0.000 1.267 153 I CA -0.578 60.831 61.300 0.181 0.000 1.036 153 I CB 1.040 39.107 38.000 0.112 0.000 1.281 153 I HN 0.594 nan 8.210 nan 0.000 0.423 154 C N 5.746 125.134 119.300 0.146 0.000 2.605 154 C HA 0.310 4.771 4.460 0.001 0.000 0.404 154 C C 0.352 175.451 174.990 0.182 0.000 1.284 154 C CA -0.345 58.771 59.018 0.163 0.000 2.199 154 C CB 0.020 27.848 27.740 0.147 0.000 2.647 154 C HN 0.614 nan 8.230 nan 0.000 0.604 155 F N 3.501 123.515 119.950 0.107 0.000 2.595 155 F HA 0.226 4.752 4.527 -0.001 0.000 0.359 155 F C -1.648 174.245 175.800 0.155 0.000 1.147 155 F CA -0.875 57.198 58.000 0.123 0.000 1.341 155 F CB 0.257 39.326 39.000 0.114 0.000 1.104 155 F HN 0.442 nan 8.300 nan 0.000 0.603 156 P HA 0.090 nan 4.420 nan 0.000 0.269 156 P C -0.797 176.707 177.300 0.340 0.000 1.209 156 P CA -0.099 63.072 63.100 0.117 0.000 0.776 156 P CB 0.520 32.248 31.700 0.047 0.000 0.876 157 T N -0.393 114.285 114.554 0.207 0.000 2.897 157 T HA 0.374 4.725 4.350 0.001 0.000 0.278 157 T C -2.024 172.645 174.700 -0.051 0.000 0.981 157 T CA -1.996 60.182 62.100 0.130 0.000 0.973 157 T CB 0.681 69.575 68.868 0.044 0.000 1.092 157 T HN 0.085 nan 8.240 nan 0.000 0.543 158 P HA -0.105 nan 4.420 nan 0.000 0.216 158 P C 1.800 178.953 177.300 -0.246 0.000 1.153 158 P CA 1.232 64.004 63.100 -0.546 0.000 0.848 158 P CB -0.080 31.201 31.700 -0.698 0.000 0.787 159 Q N -0.451 119.249 119.800 -0.168 0.000 2.226 159 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 159 Q C 1.981 177.924 176.000 -0.095 0.000 0.975 159 Q CA 1.515 57.252 55.803 -0.110 0.000 0.866 159 Q CB -0.405 28.288 28.738 -0.074 0.000 0.915 159 Q HN 0.092 nan 8.270 nan 0.000 0.440 160 R N 0.042 120.489 120.500 -0.090 0.000 2.090 160 R HA 0.222 4.562 4.340 0.001 0.000 0.219 160 R C 2.143 178.287 176.300 -0.260 0.000 1.100 160 R CA 0.852 56.886 56.100 -0.110 0.000 0.991 160 R CB -0.008 30.275 30.300 -0.028 0.000 0.893 160 R HN 0.239 nan 8.270 nan 0.000 0.443 161 L N -0.160 120.937 121.223 -0.210 0.000 2.217 161 L HA 0.007 4.348 4.340 0.001 0.000 0.211 161 L C 2.167 178.937 176.870 -0.167 0.000 1.107 161 L CA 0.832 55.522 54.840 -0.251 0.000 0.783 161 L CB -0.292 41.783 42.059 0.027 0.000 0.919 161 L HN 0.266 nan 8.230 nan 0.000 0.442 162 A N -0.227 122.518 122.820 -0.125 0.000 2.014 162 A HA 0.001 4.321 4.320 0.001 0.000 0.218 162 A C 2.133 179.664 177.584 -0.089 0.000 1.163 162 A CA 1.396 53.377 52.037 -0.094 0.000 0.652 162 A CB -0.318 18.620 19.000 -0.104 0.000 0.808 162 A HN 0.361 nan 8.150 nan 0.000 0.449 163 A N -0.949 121.804 122.820 -0.111 0.000 2.387 163 A HA 0.670 4.991 4.320 0.001 0.000 0.234 163 A C 1.123 178.654 177.584 -0.089 0.000 1.253 163 A CA 0.523 52.513 52.037 -0.079 0.000 0.894 163 A CB -0.687 18.278 19.000 -0.059 0.000 0.963 163 A HN 0.796 nan 8.150 nan 0.000 0.508 164 A N 0.283 122.997 122.820 -0.176 0.000 2.406 164 A HA 0.413 4.734 4.320 0.001 0.000 0.243 164 A C -0.117 177.460 177.584 -0.011 0.000 1.082 164 A CA 0.081 52.013 52.037 -0.174 0.000 0.786 164 A CB 0.009 18.756 19.000 -0.421 0.000 1.029 164 A HN 0.411 nan 8.150 nan 0.000 0.495 165 D N 1.185 121.633 120.400 0.081 0.000 2.280 165 D HA 0.418 5.059 4.640 0.001 0.000 0.243 165 D C -1.835 174.509 176.300 0.074 0.000 1.129 165 D CA -1.614 52.428 54.000 0.069 0.000 0.848 165 D CB 1.160 42.007 40.800 0.079 0.000 1.107 165 D HN 0.099 nan 8.370 nan 0.000 0.471 166 P HA -0.239 nan 4.420 nan 0.000 0.217 166 P C 1.106 178.438 177.300 0.054 0.000 1.158 166 P CA 1.258 64.387 63.100 0.048 0.000 0.887 166 P CB 0.201 31.921 31.700 0.033 0.000 0.792 167 Q N -1.045 118.782 119.800 0.046 0.000 2.181 167 Q HA -0.113 4.228 4.340 0.001 0.000 0.205 167 Q C 2.105 178.133 176.000 0.047 0.000 0.980 167 Q CA 1.864 57.690 55.803 0.039 0.000 0.862 167 Q CB -1.176 27.579 28.738 0.029 0.000 0.905 167 Q HN 0.175 nan 8.270 nan 0.000 0.429 168 A N -0.506 122.356 122.820 0.071 0.000 1.897 168 A HA -0.092 4.229 4.320 0.001 0.000 0.215 168 A C 1.983 179.618 177.584 0.086 0.000 1.181 168 A CA 0.975 53.057 52.037 0.075 0.000 0.620 168 A CB -0.554 18.517 19.000 0.117 0.000 0.821 168 A HN 0.393 nan 8.150 nan 0.000 0.443 169 L N -0.585 120.720 121.223 0.135 0.000 2.093 169 L HA -0.164 4.177 4.340 0.001 0.000 0.208 169 L C 2.608 179.521 176.870 0.071 0.000 1.085 169 L CA 1.670 56.591 54.840 0.135 0.000 0.755 169 L CB -0.345 41.802 42.059 0.147 0.000 0.904 169 L HN 0.445 nan 8.230 nan 0.000 0.435 170 K N 0.503 120.936 120.400 0.056 0.000 2.009 170 K HA -0.240 4.080 4.320 0.001 0.000 0.210 170 K C 2.148 178.762 176.600 0.022 0.000 1.049 170 K CA 1.566 57.874 56.287 0.034 0.000 0.929 170 K CB -0.165 32.351 32.500 0.028 0.000 0.714 170 K HN 0.267 nan 8.250 nan 0.000 0.440 171 A N 1.625 124.456 122.820 0.019 0.000 1.958 171 A HA -0.177 4.144 4.320 0.001 0.000 0.221 171 A C 2.026 179.609 177.584 -0.002 0.000 1.178 171 A CA 1.553 53.593 52.037 0.006 0.000 0.642 171 A CB -0.776 18.225 19.000 0.001 0.000 0.816 171 A HN 0.400 nan 8.150 nan 0.000 0.453 172 L N -1.144 120.080 121.223 0.002 0.000 2.642 172 L HA 0.008 4.348 4.340 0.001 0.000 0.236 172 L C 1.384 178.252 176.870 -0.004 0.000 1.169 172 L CA 0.608 55.443 54.840 -0.007 0.000 0.851 172 L CB -0.796 41.261 42.059 -0.003 0.000 0.968 172 L HN 0.686 nan 8.230 nan 0.000 0.453 173 G N 1.054 109.855 108.800 0.000 0.000 2.427 173 G HA2 -0.180 3.781 3.960 0.001 0.000 0.193 173 G HA3 -0.180 3.781 3.960 0.001 0.000 0.193 173 G C -0.221 174.679 174.900 0.000 0.000 1.086 173 G CA 0.096 45.194 45.100 -0.003 0.000 0.818 173 G HN 0.329 nan 8.290 nan 0.000 0.490 174 M N -2.096 117.508 119.600 0.007 0.000 2.470 174 M HA 0.751 5.232 4.480 0.001 0.000 0.285 174 M C -3.151 173.156 176.300 0.011 0.000 1.213 174 M CA -2.278 53.028 55.300 0.010 0.000 0.901 174 M CB 1.734 34.347 32.600 0.023 0.000 1.718 174 M HN -0.104 nan 8.290 nan 0.000 0.469 175 P HA 0.038 nan 4.420 nan 0.000 0.264 175 P C 0.505 177.814 177.300 0.016 0.000 1.183 175 P CA -0.281 62.823 63.100 0.007 0.000 0.763 175 P CB 0.565 32.266 31.700 0.002 0.000 0.807 176 L N 4.122 125.353 121.223 0.014 0.000 2.081 176 L HA -0.239 4.101 4.340 0.001 0.000 0.212 176 L C 1.917 178.800 176.870 0.022 0.000 1.080 176 L CA 1.977 56.828 54.840 0.019 0.000 0.754 176 L CB -0.489 41.579 42.059 0.015 0.000 0.893 176 L HN 0.237 nan 8.230 nan 0.000 0.433 177 K N -0.546 119.864 120.400 0.017 0.000 2.103 177 K HA -0.213 4.107 4.320 0.001 0.000 0.207 177 K C 2.284 178.902 176.600 0.029 0.000 1.048 177 K CA 1.367 57.665 56.287 0.018 0.000 0.930 177 K CB -0.389 32.118 32.500 0.012 0.000 0.716 177 K HN 0.239 nan 8.250 nan 0.000 0.444 178 R N 1.097 121.615 120.500 0.031 0.000 2.066 178 R HA 0.007 4.348 4.340 0.001 0.000 0.232 178 R C 2.102 178.433 176.300 0.052 0.000 1.131 178 R CA 1.620 57.745 56.100 0.041 0.000 0.955 178 R CB -0.698 29.621 30.300 0.033 0.000 0.851 178 R HN 0.161 nan 8.270 nan 0.000 0.432 179 A N 0.720 123.570 122.820 0.050 0.000 1.902 179 A HA -0.150 4.171 4.320 0.001 0.000 0.217 179 A C 1.901 179.522 177.584 0.062 0.000 1.181 179 A CA 1.678 53.751 52.037 0.060 0.000 0.623 179 A CB -0.524 18.511 19.000 0.058 0.000 0.818 179 A HN 0.532 nan 8.150 nan 0.000 0.443 180 E N -0.220 120.012 120.200 0.053 0.000 2.265 180 E HA -0.102 4.249 4.350 0.001 0.000 0.196 180 E C 2.123 178.776 176.600 0.088 0.000 0.996 180 E CA 0.720 57.154 56.400 0.056 0.000 0.832 180 E CB -0.236 29.484 29.700 0.034 0.000 0.756 180 E HN 0.659 nan 8.360 nan 0.000 0.491 181 A N 0.986 123.860 122.820 0.090 0.000 1.898 181 A HA -0.081 4.240 4.320 0.001 0.000 0.214 181 A C 2.144 179.817 177.584 0.149 0.000 1.183 181 A CA 0.687 52.800 52.037 0.126 0.000 0.622 181 A CB -0.368 18.690 19.000 0.097 0.000 0.824 181 A HN 0.105 nan 8.150 nan 0.000 0.444 182 L N -0.399 120.891 121.223 0.111 0.000 2.056 182 L HA -0.126 4.215 4.340 0.001 0.000 0.207 182 L C 2.424 179.374 176.870 0.133 0.000 1.078 182 L CA 1.124 56.033 54.840 0.114 0.000 0.749 182 L CB -0.622 41.492 42.059 0.093 0.000 0.901 182 L HN 0.333 nan 8.230 nan 0.000 0.433 183 I N -0.537 120.090 120.570 0.096 0.000 2.286 183 I HA -0.314 3.857 4.170 0.001 0.000 0.248 183 I C 2.632 178.793 176.117 0.073 0.000 1.115 183 I CA 1.373 62.711 61.300 0.063 0.000 1.392 183 I CB -0.477 37.545 38.000 0.037 0.000 1.065 183 I HN 0.339 nan 8.210 nan 0.000 0.418 184 H N 1.105 120.190 119.070 0.024 0.000 2.357 184 H HA -0.165 4.393 4.556 0.003 0.000 0.301 184 H C 1.936 177.268 175.328 0.007 0.000 1.082 184 H CA 1.495 57.534 56.048 -0.015 0.000 1.342 184 H CB -0.050 29.697 29.762 -0.026 0.000 1.389 184 H HN 0.162 nan 8.280 nan 0.000 0.511 185 L N 0.470 121.711 121.223 0.030 0.000 2.017 185 L HA -0.025 4.315 4.340 0.001 0.000 0.208 185 L C 2.495 179.454 176.870 0.149 0.000 1.073 185 L CA 1.962 56.876 54.840 0.124 0.000 0.745 185 L CB -1.313 40.879 42.059 0.221 0.000 0.894 185 L HN 0.386 nan 8.230 nan 0.000 0.432 186 A N -0.414 122.522 122.820 0.192 0.000 1.917 186 A HA -0.306 4.015 4.320 0.001 0.000 0.219 186 A C 2.132 179.634 177.584 -0.136 0.000 1.182 186 A CA 2.382 54.433 52.037 0.023 0.000 0.633 186 A CB -1.126 17.890 19.000 0.027 0.000 0.819 186 A HN 0.705 nan 8.150 nan 0.000 0.448 187 N N -0.241 118.374 118.700 -0.142 0.000 2.188 187 N HA -0.026 4.715 4.740 0.001 0.000 0.184 187 N C 1.933 177.319 175.510 -0.206 0.000 1.018 187 N CA 0.949 53.893 53.050 -0.176 0.000 0.858 187 N CB -0.235 38.147 38.487 -0.176 0.000 0.989 187 N HN 0.522 nan 8.380 nan 0.000 0.426 188 A N 1.260 123.918 122.820 -0.269 0.000 1.877 188 A HA -0.022 4.299 4.320 0.001 0.000 0.216 188 A C 2.334 179.888 177.584 -0.050 0.000 1.186 188 A CA 1.662 53.585 52.037 -0.190 0.000 0.620 188 A CB -0.987 17.934 19.000 -0.131 0.000 0.822 188 A HN 0.325 nan 8.150 nan 0.000 0.443 189 A N -0.407 122.388 122.820 -0.042 0.000 1.978 189 A HA -0.086 4.235 4.320 0.001 0.000 0.220 189 A C 2.147 179.663 177.584 -0.114 0.000 1.170 189 A CA 1.585 53.576 52.037 -0.076 0.000 0.636 189 A CB -0.581 18.237 19.000 -0.303 0.000 0.810 189 A HN 0.492 nan 8.150 nan 0.000 0.448 190 L N -1.343 119.795 121.223 -0.141 0.000 2.156 190 L HA -0.106 4.234 4.340 0.001 0.000 0.208 190 L C 2.528 179.355 176.870 -0.070 0.000 1.095 190 L CA 1.579 56.351 54.840 -0.113 0.000 0.770 190 L CB -0.291 41.696 42.059 -0.119 0.000 0.914 190 L HN 0.571 nan 8.230 nan 0.000 0.439 191 E N -0.111 120.050 120.200 -0.065 0.000 2.442 191 E HA -0.028 4.323 4.350 0.001 0.000 0.195 191 E C 1.269 177.862 176.600 -0.013 0.000 1.030 191 E CA 0.567 56.942 56.400 -0.042 0.000 0.869 191 E CB 0.289 29.955 29.700 -0.057 0.000 0.857 191 E HN 0.426 nan 8.360 nan 0.000 0.505 192 G N 0.293 109.094 108.800 0.002 0.000 2.141 192 G HA2 -0.266 3.695 3.960 0.001 0.000 0.242 192 G HA3 -0.266 3.695 3.960 0.001 0.000 0.242 192 G C 0.847 175.790 174.900 0.073 0.000 0.982 192 G CA 0.654 45.775 45.100 0.035 0.000 0.662 192 G HN 0.335 nan 8.290 nan 0.000 0.527 193 T N -0.352 114.253 114.554 0.085 0.000 2.985 193 T HA 0.132 4.482 4.350 0.001 0.000 0.266 193 T C 1.081 175.961 174.700 0.300 0.000 1.076 193 T CA 1.160 63.356 62.100 0.160 0.000 1.135 193 T CB 0.134 69.057 68.868 0.091 0.000 0.890 193 T HN 0.515 nan 8.240 nan 0.000 0.480 194 L N 3.602 124.996 121.223 0.286 0.000 2.283 194 L HA 0.368 4.709 4.340 0.001 0.000 0.287 194 L C -2.697 174.373 176.870 0.335 0.000 1.073 194 L CA -2.603 52.441 54.840 0.340 0.000 0.822 194 L CB 0.365 42.612 42.059 0.314 0.000 1.186 194 L HN -0.192 nan 8.230 nan 0.000 0.436 195 P HA 0.082 nan 4.420 nan 0.000 0.260 195 P C 0.285 177.886 177.300 0.501 0.000 1.207 195 P CA 0.194 63.481 63.100 0.312 0.000 0.780 195 P CB 0.407 32.194 31.700 0.145 0.000 0.789 196 M N 0.902 120.675 119.600 0.288 0.000 2.561 196 M HA 0.068 4.549 4.480 0.001 0.000 0.238 196 M C 0.704 177.133 176.300 0.215 0.000 1.131 196 M CA 0.822 56.297 55.300 0.291 0.000 1.046 196 M CB -0.456 32.255 32.600 0.186 0.000 1.532 196 M HN 0.236 nan 8.290 nan 0.000 0.497 197 T N 0.480 115.076 114.554 0.070 0.000 3.032 197 T HA 0.398 4.748 4.350 0.001 0.000 0.312 197 T C -0.670 173.805 174.700 -0.374 0.000 1.078 197 T CA -0.736 61.334 62.100 -0.050 0.000 1.028 197 T CB 1.280 70.122 68.868 -0.044 0.000 1.091 197 T HN 0.107 nan 8.240 nan 0.000 0.457 198 I N 8.121 128.466 120.570 -0.374 0.000 3.450 198 I HA 0.070 4.241 4.170 0.001 0.000 0.336 198 I C -1.944 173.853 176.117 -0.533 0.000 1.252 198 I CA -0.426 60.552 61.300 -0.537 0.000 1.427 198 I CB 0.248 38.157 38.000 -0.152 0.000 1.367 198 I HN 0.454 nan 8.210 nan 0.000 0.485 199 P HA 0.220 nan 4.420 nan 0.000 0.281 199 P C 0.790 177.908 177.300 -0.304 0.000 1.249 199 P CA -0.091 62.724 63.100 -0.475 0.000 0.810 199 P CB 1.128 32.493 31.700 -0.557 0.000 1.008 200 G N 1.857 110.540 108.800 -0.196 0.000 2.681 200 G HA2 -0.260 3.700 3.960 0.001 0.000 0.220 200 G HA3 -0.260 3.700 3.960 0.001 0.000 0.220 200 G C 0.572 175.400 174.900 -0.121 0.000 1.210 200 G CA 0.942 45.963 45.100 -0.132 0.000 0.783 200 G HN 0.629 nan 8.290 nan 0.000 0.609 201 D N 0.535 120.865 120.400 -0.118 0.000 2.557 201 D HA 0.350 4.990 4.640 0.001 0.000 0.236 201 D C 1.838 178.086 176.300 -0.086 0.000 1.154 201 D CA -0.337 53.613 54.000 -0.083 0.000 0.985 201 D CB 0.880 41.648 40.800 -0.054 0.000 1.010 201 D HN 0.006 nan 8.370 nan 0.000 0.516 202 V N 2.543 122.402 119.914 -0.091 0.000 2.277 202 V HA -0.337 3.784 4.120 0.001 0.000 0.255 202 V C 2.407 178.530 176.094 0.048 0.000 1.074 202 V CA 2.171 64.451 62.300 -0.034 0.000 1.058 202 V CB -0.431 31.405 31.823 0.022 0.000 0.656 202 V HN 0.468 nan 8.190 nan 0.000 0.449 203 E N -0.200 120.018 120.200 0.029 0.000 2.021 203 E HA -0.265 4.086 4.350 0.001 0.000 0.200 203 E C 2.293 178.923 176.600 0.049 0.000 1.015 203 E CA 1.850 58.276 56.400 0.044 0.000 0.824 203 E CB -0.479 29.235 29.700 0.023 0.000 0.762 203 E HN 0.481 nan 8.360 nan 0.000 0.454 204 Q N 0.018 119.833 119.800 0.025 0.000 2.062 204 Q HA -0.236 4.105 4.340 0.001 0.000 0.209 204 Q C 2.144 178.173 176.000 0.047 0.000 0.996 204 Q CA 2.004 57.823 55.803 0.027 0.000 0.859 204 Q CB -0.969 27.771 28.738 0.004 0.000 0.920 204 Q HN 0.401 nan 8.270 nan 0.000 0.415 205 A N 0.833 123.674 122.820 0.034 0.000 1.869 205 A HA -0.252 4.068 4.320 0.001 0.000 0.218 205 A C 2.217 179.912 177.584 0.186 0.000 1.203 205 A CA 2.396 54.480 52.037 0.077 0.000 0.638 205 A CB -0.808 18.156 19.000 -0.059 0.000 0.831 205 A HN 0.472 nan 8.150 nan 0.000 0.450 206 M N -1.068 118.674 119.600 0.236 0.000 2.195 206 M HA -0.218 4.263 4.480 0.001 0.000 0.260 206 M C 2.241 178.597 176.300 0.093 0.000 1.066 206 M CA 2.059 57.469 55.300 0.183 0.000 1.089 206 M CB -0.448 32.242 32.600 0.149 0.000 1.377 206 M HN 0.474 nan 8.290 nan 0.000 0.411 207 K N -0.192 120.260 120.400 0.086 0.000 2.148 207 K HA -0.097 4.223 4.320 0.001 0.000 0.204 207 K C 1.651 178.297 176.600 0.076 0.000 1.050 207 K CA 1.335 57.664 56.287 0.070 0.000 0.942 207 K CB 0.087 32.625 32.500 0.062 0.000 0.724 207 K HN 0.235 nan 8.250 nan 0.000 0.446 208 T N 1.275 115.880 114.554 0.085 0.000 3.023 208 T HA 0.034 4.384 4.350 0.001 0.000 0.266 208 T C 1.557 176.300 174.700 0.071 0.000 1.093 208 T CA 0.332 62.503 62.100 0.118 0.000 1.129 208 T CB 0.161 69.109 68.868 0.134 0.000 0.899 208 T HN 0.146 nan 8.240 nan 0.000 0.491 209 L N 0.716 121.888 121.223 -0.085 0.000 2.131 209 L HA -0.002 4.339 4.340 0.001 0.000 0.206 209 L C 2.614 179.356 176.870 -0.213 0.000 1.087 209 L CA 1.150 55.717 54.840 -0.455 0.000 0.767 209 L CB -0.319 41.552 42.059 -0.312 0.000 0.917 209 L HN 0.292 nan 8.230 nan 0.000 0.441 210 Q N -0.887 118.900 119.800 -0.022 0.000 2.364 210 Q HA -0.187 4.154 4.340 0.001 0.000 0.209 210 Q C 1.927 178.000 176.000 0.122 0.000 0.977 210 Q CA 1.829 57.663 55.803 0.051 0.000 0.885 210 Q CB -0.154 28.619 28.738 0.058 0.000 0.941 210 Q HN 0.610 nan 8.270 nan 0.000 0.464 211 T N -2.093 112.575 114.554 0.191 0.000 3.023 211 T HA -0.038 4.313 4.350 0.001 0.000 0.266 211 T C 0.435 175.319 174.700 0.307 0.000 1.093 211 T CA -0.051 62.183 62.100 0.223 0.000 1.129 211 T CB -0.116 68.891 68.868 0.231 0.000 0.899 211 T HN -0.082 nan 8.240 nan 0.000 0.491 212 F N 4.379 124.370 119.950 0.068 0.000 2.543 212 F HA 0.340 4.867 4.527 -0.000 0.000 0.375 212 F C -1.836 173.944 175.800 -0.033 0.000 1.075 212 F CA -3.251 54.801 58.000 0.087 0.000 1.225 212 F CB 0.138 39.264 39.000 0.209 0.000 1.099 212 F HN 0.071 nan 8.300 nan 0.000 0.561 213 P HA 0.149 nan 4.420 nan 0.000 0.268 213 P C 0.715 178.049 177.300 0.057 0.000 1.204 213 P CA 0.849 63.920 63.100 -0.049 0.000 0.768 213 P CB 1.144 32.732 31.700 -0.187 0.000 0.842 214 G N 2.959 111.796 108.800 0.061 0.000 2.284 214 G HA2 -0.225 3.735 3.960 0.001 0.000 0.230 214 G HA3 -0.225 3.735 3.960 0.001 0.000 0.230 214 G C 0.097 175.051 174.900 0.091 0.000 1.021 214 G CA -0.205 44.941 45.100 0.077 0.000 0.619 214 G HN 0.520 nan 8.290 nan 0.000 0.510 215 I N 2.679 123.312 120.570 0.105 0.000 2.297 215 I HA 0.541 4.712 4.170 0.001 0.000 0.291 215 I C 1.357 177.521 176.117 0.077 0.000 1.033 215 I CA 0.076 61.421 61.300 0.075 0.000 1.253 215 I CB 1.120 39.133 38.000 0.021 0.000 1.396 215 I HN 0.243 nan 8.210 nan 0.000 0.476 216 G N 5.084 113.944 108.800 0.099 0.000 2.695 216 G HA2 0.220 4.181 3.960 0.001 0.000 0.213 216 G HA3 0.220 4.181 3.960 0.001 0.000 0.213 216 G C 0.753 175.718 174.900 0.109 0.000 1.406 216 G CA -0.359 44.806 45.100 0.109 0.000 1.049 216 G HN 0.628 nan 8.290 nan 0.000 0.573 217 R N -1.711 118.870 120.500 0.136 0.000 2.140 217 R HA 0.022 4.363 4.340 0.001 0.000 0.213 217 R C 2.081 178.471 176.300 0.150 0.000 1.059 217 R CA 0.598 56.771 56.100 0.122 0.000 1.000 217 R CB -0.212 30.160 30.300 0.121 0.000 0.910 217 R HN 0.583 nan 8.270 nan 0.000 0.455 218 W N 1.497 122.828 121.300 0.051 0.000 2.379 218 W HA -0.061 4.600 4.660 0.001 0.000 0.307 218 W C 1.704 178.274 176.519 0.085 0.000 1.200 218 W CA 1.954 59.339 57.345 0.066 0.000 1.297 218 W CB -0.393 29.097 29.460 0.050 0.000 1.140 218 W HN -0.080 nan 8.180 nan 0.000 0.507 219 T N 0.594 115.239 114.554 0.152 0.000 2.788 219 T HA -0.155 4.196 4.350 0.001 0.000 0.268 219 T C 1.823 176.458 174.700 -0.108 0.000 1.044 219 T CA 1.801 63.881 62.100 -0.033 0.000 1.139 219 T CB -0.739 68.202 68.868 0.121 0.000 0.867 219 T HN 0.231 nan 8.240 nan 0.000 0.454 220 A N 0.981 123.767 122.820 -0.057 0.000 2.168 220 A HA 0.028 4.349 4.320 0.001 0.000 0.215 220 A C 1.997 179.522 177.584 -0.098 0.000 1.152 220 A CA 1.043 53.042 52.037 -0.064 0.000 0.716 220 A CB -0.495 18.492 19.000 -0.021 0.000 0.794 220 A HN 0.573 nan 8.150 nan 0.000 0.465 221 N N -2.228 116.381 118.700 -0.151 0.000 2.322 221 N HA -0.015 4.726 4.740 0.001 0.000 0.186 221 N C 1.557 176.900 175.510 -0.278 0.000 1.037 221 N CA 0.705 53.647 53.050 -0.180 0.000 0.869 221 N CB -0.211 38.187 38.487 -0.148 0.000 1.036 221 N HN 0.440 nan 8.380 nan 0.000 0.439 222 Y N 0.743 120.715 120.300 -0.546 0.000 2.403 222 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 222 Y C 1.821 177.485 175.900 -0.394 0.000 1.143 222 Y CA 1.116 58.898 58.100 -0.530 0.000 1.257 222 Y CB -0.166 37.758 38.460 -0.894 0.000 0.984 222 Y HN 0.099 nan 8.280 nan 0.000 0.550 223 F N -0.206 119.451 119.950 -0.489 0.000 2.234 223 F HA 0.048 4.575 4.527 -0.000 0.000 0.296 223 F C 2.195 177.500 175.800 -0.825 0.000 1.089 223 F CA 1.021 58.662 58.000 -0.598 0.000 1.343 223 F CB -0.780 37.886 39.000 -0.557 0.000 1.040 223 F HN -0.011 nan 8.300 nan 0.000 0.498 224 A N 0.482 122.775 122.820 -0.877 0.000 1.898 224 A HA -0.103 4.218 4.320 0.001 0.000 0.216 224 A C 2.135 179.401 177.584 -0.529 0.000 1.181 224 A CA 1.631 53.171 52.037 -0.829 0.000 0.620 224 A CB -1.220 17.625 19.000 -0.257 0.000 0.819 224 A HN 0.468 nan 8.150 nan 0.000 0.442 225 L N -0.413 120.523 121.223 -0.478 0.000 1.961 225 L HA -0.144 4.197 4.340 0.001 0.000 0.210 225 L C 2.620 179.186 176.870 -0.506 0.000 1.072 225 L CA 1.874 56.459 54.840 -0.425 0.000 0.749 225 L CB -0.389 41.421 42.059 -0.416 0.000 0.889 225 L HN 0.245 nan 8.230 nan 0.000 0.432 226 R N -0.492 119.599 120.500 -0.682 0.000 2.073 226 R HA -0.005 4.336 4.340 0.001 0.000 0.229 226 R C 2.133 178.096 176.300 -0.562 0.000 1.120 226 R CA 1.229 56.965 56.100 -0.606 0.000 0.967 226 R CB -1.217 28.661 30.300 -0.705 0.000 0.862 226 R HN 0.581 nan 8.270 nan 0.000 0.436 227 G N -0.411 107.887 108.800 -0.837 0.000 2.421 227 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 227 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 227 G C 0.707 175.205 174.900 -0.671 0.000 1.143 227 G CA 0.232 44.721 45.100 -1.018 0.000 0.784 227 G HN 0.312 nan 8.290 nan 0.000 0.541 228 W N -0.700 120.283 121.300 -0.529 0.000 2.870 228 W HA 0.358 5.017 4.660 -0.001 0.000 0.358 228 W C 0.690 177.053 176.519 -0.261 0.000 1.043 228 W CA -0.605 56.536 57.345 -0.340 0.000 1.692 228 W CB -0.241 29.038 29.460 -0.301 0.000 1.100 228 W HN 0.241 nan 8.180 nan 0.000 0.557 229 Q N -0.195 119.525 119.800 -0.133 0.000 2.457 229 Q HA -0.176 4.165 4.340 0.001 0.000 0.283 229 Q C 0.390 176.332 176.000 -0.098 0.000 1.234 229 Q CA 1.046 56.754 55.803 -0.159 0.000 0.877 229 Q CB -2.046 26.616 28.738 -0.127 0.000 1.250 229 Q HN 0.175 nan 8.270 nan 0.000 0.481 230 A N 0.634 123.422 122.820 -0.054 0.000 2.491 230 A HA 0.215 4.535 4.320 0.001 0.000 0.261 230 A C 0.940 178.482 177.584 -0.071 0.000 1.101 230 A CA -0.131 51.901 52.037 -0.009 0.000 0.772 230 A CB 0.419 19.460 19.000 0.068 0.000 1.043 230 A HN 0.165 nan 8.150 nan 0.000 0.501 231 K N 1.430 121.822 120.400 -0.014 0.000 2.487 231 K HA 0.003 4.324 4.320 0.001 0.000 0.192 231 K C -0.279 176.366 176.600 0.075 0.000 1.027 231 K CA 0.565 56.859 56.287 0.012 0.000 1.054 231 K CB 0.146 32.845 32.500 0.333 0.000 0.824 231 K HN 0.717 nan 8.250 nan 0.000 0.510 232 D N 0.956 121.373 120.400 0.028 0.000 2.749 232 D HA 0.088 4.728 4.640 0.001 0.000 0.338 232 D C -1.290 175.039 176.300 0.048 0.000 1.236 232 D CA -0.464 53.563 54.000 0.045 0.000 0.845 232 D CB 0.279 41.070 40.800 -0.016 0.000 1.080 232 D HN -0.112 nan 8.370 nan 0.000 0.497 233 V N -1.002 118.934 119.914 0.037 0.000 2.760 233 V HA 0.699 4.820 4.120 0.001 0.000 0.309 233 V C -0.998 175.136 176.094 0.067 0.000 1.077 233 V CA -0.949 61.378 62.300 0.045 0.000 0.910 233 V CB 1.402 33.214 31.823 -0.018 0.000 1.008 233 V HN 0.023 nan 8.190 nan 0.000 0.424 234 F N 4.035 123.965 119.950 -0.034 0.000 2.509 234 F HA 0.869 5.397 4.527 0.002 0.000 0.334 234 F C -0.122 175.654 175.800 -0.040 0.000 1.060 234 F CA -1.260 56.710 58.000 -0.050 0.000 0.997 234 F CB 2.203 41.209 39.000 0.011 0.000 1.271 234 F HN 0.477 nan 8.300 nan 0.000 0.488 235 L N 5.016 125.950 121.223 -0.481 0.000 2.783 235 L HA 0.331 4.671 4.340 0.001 0.000 0.265 235 L C -1.815 175.067 176.870 0.020 0.000 1.398 235 L CA -1.208 53.543 54.840 -0.148 0.000 0.802 235 L CB 0.600 42.581 42.059 -0.131 0.000 1.126 235 L HN 0.312 nan 8.230 nan 0.000 0.529 236 P HA -0.154 nan 4.420 nan 0.000 0.226 236 P C 0.297 177.702 177.300 0.176 0.000 1.146 236 P CA 1.198 64.398 63.100 0.166 0.000 0.773 236 P CB 0.379 32.159 31.700 0.134 0.000 0.772 237 D N -0.228 120.298 120.400 0.210 0.000 2.347 237 D HA -0.053 4.588 4.640 0.001 0.000 0.215 237 D C 0.576 177.042 176.300 0.276 0.000 0.976 237 D CA 0.531 54.673 54.000 0.236 0.000 0.884 237 D CB -0.320 40.650 40.800 0.283 0.000 0.915 237 D HN 0.302 nan 8.370 nan 0.000 0.526 238 D N -0.617 119.998 120.400 0.358 0.000 2.382 238 D HA -0.100 4.541 4.640 0.001 0.000 0.245 238 D C 1.028 177.523 176.300 0.325 0.000 1.120 238 D CA -0.327 53.922 54.000 0.416 0.000 0.890 238 D CB 0.895 42.061 40.800 0.611 0.000 1.201 238 D HN -0.192 nan 8.370 nan 0.000 0.433 239 Y N 3.441 123.787 120.300 0.077 0.000 2.070 239 Y HA -0.140 4.411 4.550 0.001 0.000 0.279 239 Y C 1.806 177.773 175.900 0.112 0.000 1.134 239 Y CA 1.438 59.559 58.100 0.034 0.000 1.113 239 Y CB -0.759 37.657 38.460 -0.074 0.000 0.981 239 Y HN 0.545 nan 8.280 nan 0.000 0.487 240 L N 0.030 121.322 121.223 0.116 0.000 2.081 240 L HA -0.246 4.094 4.340 0.001 0.000 0.212 240 L C 2.216 179.232 176.870 0.243 0.000 1.080 240 L CA 1.604 56.473 54.840 0.049 0.000 0.754 240 L CB -0.888 41.158 42.059 -0.021 0.000 0.893 240 L HN 0.305 nan 8.230 nan 0.000 0.433 241 I N -0.668 120.167 120.570 0.442 0.000 2.252 241 I HA -0.269 3.901 4.170 0.001 0.000 0.245 241 I C 2.412 178.789 176.117 0.435 0.000 1.102 241 I CA 1.175 62.737 61.300 0.436 0.000 1.385 241 I CB -1.029 37.148 38.000 0.295 0.000 1.064 241 I HN 0.335 nan 8.210 nan 0.000 0.414 242 K N 0.871 121.441 120.400 0.283 0.000 2.034 242 K HA -0.252 4.069 4.320 0.001 0.000 0.214 242 K C 2.003 178.728 176.600 0.209 0.000 1.051 242 K CA 2.102 58.524 56.287 0.224 0.000 0.931 242 K CB -0.272 32.321 32.500 0.155 0.000 0.715 242 K HN 0.555 nan 8.250 nan 0.000 0.446 243 Q N -0.003 119.838 119.800 0.069 0.000 2.311 243 Q HA -0.012 4.329 4.340 0.001 0.000 0.203 243 Q C 1.739 177.783 176.000 0.073 0.000 0.954 243 Q CA 0.459 56.273 55.803 0.019 0.000 0.885 243 Q CB -0.006 28.645 28.738 -0.145 0.000 0.963 243 Q HN 0.112 nan 8.270 nan 0.000 0.471 244 R N 0.368 120.953 120.500 0.142 0.000 2.193 244 R HA 0.011 4.351 4.340 0.001 0.000 0.229 244 R C -0.065 176.148 176.300 -0.144 0.000 1.110 244 R CA 0.693 56.825 56.100 0.052 0.000 0.988 244 R CB 0.022 30.380 30.300 0.097 0.000 0.871 244 R HN 0.263 nan 8.270 nan 0.000 0.458 245 F N 0.772 120.818 119.950 0.159 0.000 2.449 245 F HA 0.363 4.891 4.527 0.001 0.000 0.329 245 F C -2.140 173.702 175.800 0.070 0.000 1.245 245 F CA -2.802 55.268 58.000 0.117 0.000 1.193 245 F CB 1.101 40.178 39.000 0.127 0.000 1.425 245 F HN -0.245 nan 8.300 nan 0.000 0.544 246 P HA 0.192 nan 4.420 nan 0.000 0.269 246 P C 1.065 178.431 177.300 0.110 0.000 1.215 246 P CA 1.083 64.244 63.100 0.101 0.000 0.780 246 P CB 1.058 32.785 31.700 0.045 0.000 0.898 247 G N 1.373 110.227 108.800 0.091 0.000 2.779 247 G HA2 -0.355 3.606 3.960 0.001 0.000 0.230 247 G HA3 -0.355 3.606 3.960 0.001 0.000 0.230 247 G C 0.314 175.272 174.900 0.097 0.000 1.243 247 G CA 0.362 45.511 45.100 0.081 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.516 248 M N 2.522 122.203 119.600 0.135 0.000 2.249 248 M HA 0.428 4.909 4.480 0.001 0.000 0.340 248 M C 1.013 177.375 176.300 0.103 0.000 1.166 248 M CA 1.164 56.542 55.300 0.131 0.000 1.115 248 M CB 0.722 33.438 32.600 0.193 0.000 1.606 248 M HN 0.573 nan 8.290 nan 0.000 0.448 249 T N -0.342 114.254 114.554 0.069 0.000 2.888 249 T HA 0.428 4.779 4.350 0.001 0.000 0.284 249 T C -2.258 172.466 174.700 0.040 0.000 1.017 249 T CA -2.196 59.940 62.100 0.060 0.000 1.022 249 T CB 1.406 70.306 68.868 0.054 0.000 1.013 249 T HN 0.387 nan 8.240 nan 0.000 0.465 250 P HA -0.159 nan 4.420 nan 0.000 0.227 250 P C 0.644 177.967 177.300 0.039 0.000 1.142 250 P CA 1.314 64.445 63.100 0.052 0.000 0.782 250 P CB -0.289 31.455 31.700 0.073 0.000 0.769 251 A N -2.474 120.361 122.820 0.025 0.000 1.977 251 A HA 0.053 4.374 4.320 0.001 0.000 0.197 251 A C 2.042 179.631 177.584 0.007 0.000 1.554 251 A CA 0.101 52.150 52.037 0.019 0.000 1.037 251 A CB -0.201 18.814 19.000 0.024 0.000 1.083 251 A HN 0.038 nan 8.150 nan 0.000 0.471 252 Q N 0.324 120.131 119.800 0.011 0.000 2.016 252 Q HA -0.085 4.255 4.340 0.001 0.000 0.200 252 Q C 1.846 177.841 176.000 -0.008 0.000 0.978 252 Q CA 1.813 57.630 55.803 0.023 0.000 0.833 252 Q CB -0.346 28.421 28.738 0.050 0.000 0.895 252 Q HN 0.708 nan 8.270 nan 0.000 0.427 253 I N 0.654 121.160 120.570 -0.108 0.000 2.039 253 I HA -0.365 3.805 4.170 0.001 0.000 0.233 253 I C 2.628 178.619 176.117 -0.210 0.000 1.040 253 I CA 1.532 62.619 61.300 -0.354 0.000 1.308 253 I CB -0.520 37.208 38.000 -0.454 0.000 1.035 253 I HN 0.205 nan 8.210 nan 0.000 0.392 254 R N 0.954 121.399 120.500 -0.091 0.000 2.228 254 R HA -0.273 4.067 4.340 0.001 0.000 0.259 254 R C 2.419 178.689 176.300 -0.050 0.000 1.183 254 R CA 1.854 57.938 56.100 -0.026 0.000 1.002 254 R CB -0.306 30.013 30.300 0.032 0.000 0.879 254 R HN 0.331 nan 8.270 nan 0.000 0.467 255 R N -0.386 120.088 120.500 -0.044 0.000 2.156 255 R HA -0.111 4.229 4.340 0.001 0.000 0.207 255 R C 1.758 178.013 176.300 -0.075 0.000 1.040 255 R CA 1.028 57.099 56.100 -0.048 0.000 1.013 255 R CB -0.685 29.597 30.300 -0.030 0.000 0.931 255 R HN 0.325 nan 8.270 nan 0.000 0.465 256 Y N 1.484 121.661 120.300 -0.206 0.000 2.145 256 Y HA -0.124 4.427 4.550 0.001 0.000 0.286 256 Y C 2.221 177.858 175.900 -0.439 0.000 1.145 256 Y CA 2.014 59.961 58.100 -0.254 0.000 1.148 256 Y CB -0.538 37.829 38.460 -0.155 0.000 0.981 256 Y HN 0.174 nan 8.280 nan 0.000 0.507 257 A N 0.197 122.927 122.820 -0.151 0.000 2.024 257 A HA -0.235 4.086 4.320 0.001 0.000 0.220 257 A C 2.002 179.505 177.584 -0.136 0.000 1.164 257 A CA 1.732 53.641 52.037 -0.214 0.000 0.643 257 A CB -0.797 17.895 19.000 -0.513 0.000 0.806 257 A HN 0.662 nan 8.150 nan 0.000 0.451 258 E N -0.307 119.805 120.200 -0.145 0.000 2.208 258 E HA -0.310 4.041 4.350 0.001 0.000 0.202 258 E C 2.089 178.610 176.600 -0.132 0.000 1.014 258 E CA 1.624 57.962 56.400 -0.104 0.000 0.819 258 E CB -0.291 29.343 29.700 -0.110 0.000 0.735 258 E HN 0.868 nan 8.360 nan 0.000 0.469 259 R N 0.078 120.403 120.500 -0.291 0.000 2.193 259 R HA -0.121 4.220 4.340 0.001 0.000 0.229 259 R C 1.393 177.582 176.300 -0.185 0.000 1.110 259 R CA 1.191 57.084 56.100 -0.346 0.000 0.988 259 R CB -0.217 29.705 30.300 -0.630 0.000 0.871 259 R HN 0.221 nan 8.270 nan 0.000 0.458 260 W N 2.020 123.329 121.300 0.015 0.000 3.077 260 W HA 0.259 4.920 4.660 0.002 0.000 0.266 260 W C 0.395 176.947 176.519 0.056 0.000 1.300 260 W CA -0.850 56.535 57.345 0.068 0.000 1.586 260 W CB -0.160 29.360 29.460 0.101 0.000 1.103 260 W HN 0.054 nan 8.180 nan 0.000 0.652 261 K N 3.043 123.553 120.400 0.183 0.000 2.586 261 K HA -0.132 4.189 4.320 0.001 0.000 0.280 261 K C -1.348 175.212 176.600 -0.066 0.000 0.972 261 K CA 0.036 56.349 56.287 0.043 0.000 1.040 261 K CB 0.992 33.484 32.500 -0.014 0.000 0.870 261 K HN -0.175 nan 8.250 nan 0.000 0.497 262 P HA 0.084 nan 4.420 nan 0.000 0.266 262 P C -0.747 176.364 177.300 -0.315 0.000 1.561 262 P CA -0.080 62.806 63.100 -0.357 0.000 1.089 262 P CB -0.084 31.293 31.700 -0.538 0.000 1.534 263 W N 0.013 121.404 121.300 0.152 0.000 3.067 263 W HA 0.401 5.061 4.660 0.000 0.000 0.417 263 W C 1.821 178.446 176.519 0.177 0.000 1.029 263 W CA -0.716 56.750 57.345 0.203 0.000 1.992 263 W CB 0.169 29.750 29.460 0.201 0.000 1.122 263 W HN -0.112 nan 8.180 nan 0.000 0.681 264 R N 0.090 120.790 120.500 0.332 0.000 2.170 264 R HA -0.165 4.176 4.340 0.001 0.000 0.242 264 R C 2.006 178.424 176.300 0.198 0.000 1.145 264 R CA 1.710 57.995 56.100 0.308 0.000 0.984 264 R CB -0.182 30.309 30.300 0.318 0.000 0.869 264 R HN 0.065 nan 8.270 nan 0.000 0.455 265 S N -0.625 115.115 115.700 0.067 0.000 2.402 265 S HA -0.106 4.365 4.470 0.001 0.000 0.229 265 S C 1.293 175.732 174.600 -0.269 0.000 1.021 265 S CA 0.977 59.079 58.200 -0.164 0.000 0.974 265 S CB -0.140 62.901 63.200 -0.265 0.000 0.800 265 S HN 0.336 nan 8.310 nan 0.000 0.484 266 Y N 1.773 122.028 120.300 -0.075 0.000 2.153 266 Y HA 0.049 4.600 4.550 0.002 0.000 0.289 266 Y C 2.674 178.450 175.900 -0.207 0.000 1.127 266 Y CA 0.397 58.390 58.100 -0.177 0.000 1.131 266 Y CB -1.097 37.285 38.460 -0.131 0.000 0.995 266 Y HN 0.217 nan 8.280 nan 0.000 0.505 267 A N 0.566 123.368 122.820 -0.029 0.000 1.896 267 A HA -0.305 4.016 4.320 0.001 0.000 0.220 267 A C 2.309 179.685 177.584 -0.347 0.000 1.206 267 A CA 2.239 54.040 52.037 -0.393 0.000 0.647 267 A CB -1.400 17.144 19.000 -0.760 0.000 0.828 267 A HN 0.543 nan 8.150 nan 0.000 0.455 268 L N -0.799 120.271 121.223 -0.255 0.000 2.021 268 L HA -0.257 4.084 4.340 0.001 0.000 0.215 268 L C 2.582 179.074 176.870 -0.629 0.000 1.074 268 L CA 1.873 56.332 54.840 -0.635 0.000 0.760 268 L CB -0.250 41.263 42.059 -0.911 0.000 0.889 268 L HN 0.517 nan 8.230 nan 0.000 0.433 269 L N -1.505 119.498 121.223 -0.366 0.000 1.994 269 L HA -0.274 4.067 4.340 0.001 0.000 0.208 269 L C 2.429 179.272 176.870 -0.044 0.000 1.071 269 L CA 1.663 56.449 54.840 -0.090 0.000 0.745 269 L CB -0.870 41.051 42.059 -0.230 0.000 0.892 269 L HN 0.314 nan 8.230 nan 0.000 0.431 270 H N -0.255 118.715 119.070 -0.167 0.000 2.319 270 H HA -0.191 4.366 4.556 0.002 0.000 0.297 270 H C 2.299 177.511 175.328 -0.194 0.000 1.097 270 H CA 1.982 57.913 56.048 -0.194 0.000 1.285 270 H CB -0.141 29.450 29.762 -0.286 0.000 1.368 270 H HN 0.228 nan 8.280 nan 0.000 0.495 271 I N -0.647 119.760 120.570 -0.272 0.000 2.335 271 I HA -0.314 3.857 4.170 0.001 0.000 0.251 271 I C 1.826 177.928 176.117 -0.025 0.000 1.129 271 I CA 0.727 61.774 61.300 -0.422 0.000 1.402 271 I CB -0.243 37.372 38.000 -0.642 0.000 1.069 271 I HN 0.412 nan 8.210 nan 0.000 0.424 272 W N 0.753 122.013 121.300 -0.067 0.000 2.381 272 W HA -0.154 4.507 4.660 0.001 0.000 0.301 272 W C 1.235 177.631 176.519 -0.205 0.000 1.205 272 W CA 0.790 58.097 57.345 -0.063 0.000 1.285 272 W CB -0.775 28.741 29.460 0.093 0.000 1.133 272 W HN 0.122 nan 8.180 nan 0.000 0.521 273 Y N -0.147 120.301 120.300 0.248 0.000 2.783 273 Y HA 0.313 4.863 4.550 0.001 0.000 0.382 273 Y C -0.019 175.935 175.900 0.090 0.000 1.076 273 Y CA 0.028 58.230 58.100 0.170 0.000 1.530 273 Y CB -0.085 38.490 38.460 0.193 0.000 1.546 273 Y HN -0.365 nan 8.280 nan 0.000 0.537 274 T N -0.561 114.080 114.554 0.145 0.000 3.365 274 T HA 0.026 4.376 4.350 0.001 0.000 0.290 274 T C 1.023 175.801 174.700 0.129 0.000 0.941 274 T CA -0.540 61.641 62.100 0.134 0.000 1.522 274 T CB 0.432 69.377 68.868 0.127 0.000 0.865 274 T HN 0.575 nan 8.240 nan 0.000 0.572 275 E N 2.140 122.394 120.200 0.091 0.000 2.136 275 E HA -0.160 4.191 4.350 0.001 0.000 0.208 275 E C 1.134 177.788 176.600 0.089 0.000 1.035 275 E CA 1.626 58.065 56.400 0.065 0.000 0.838 275 E CB -0.020 29.707 29.700 0.045 0.000 0.748 275 E HN 0.589 nan 8.360 nan 0.000 0.459 276 G N 0.316 109.180 108.800 0.108 0.000 2.655 276 G HA2 0.337 4.298 3.960 0.001 0.000 0.334 276 G HA3 0.337 4.298 3.960 0.001 0.000 0.334 276 G C -1.922 173.086 174.900 0.181 0.000 1.099 276 G CA -0.466 44.695 45.100 0.102 0.000 1.075 276 G HN 0.240 nan 8.290 nan 0.000 0.463 277 W N 4.278 125.557 121.300 -0.036 0.000 3.042 277 W HA 0.517 5.178 4.660 0.002 0.000 0.337 277 W C -0.712 175.746 176.519 -0.102 0.000 1.086 277 W CA -0.806 56.512 57.345 -0.046 0.000 1.236 277 W CB 1.847 31.284 29.460 -0.038 0.000 1.381 277 W HN 0.484 nan 8.180 nan 0.000 0.472 278 Q N 7.065 126.349 119.800 -0.860 0.000 2.356 278 Q HA 0.583 4.924 4.340 0.001 0.000 0.270 278 Q C -2.675 172.583 176.000 -1.236 0.000 1.058 278 Q CA -1.957 53.344 55.803 -0.837 0.000 0.802 278 Q CB 2.388 30.883 28.738 -0.404 0.000 1.303 278 Q HN 0.303 nan 8.270 nan 0.000 0.444 279 P HA 0.199 nan 4.420 nan 0.000 0.293 279 P C -0.850 176.339 177.300 -0.185 0.000 1.298 279 P CA -0.254 62.500 63.100 -0.577 0.000 0.757 279 P CB 0.443 31.933 31.700 -0.351 0.000 1.262 280 D N -0.115 120.346 120.400 0.101 0.000 2.454 280 D HA 0.231 4.871 4.640 0.001 0.000 0.225 280 D C 0.340 176.671 176.300 0.052 0.000 1.081 280 D CA -0.145 53.874 54.000 0.031 0.000 0.864 280 D CB 0.346 41.156 40.800 0.017 0.000 1.040 280 D HN 0.242 nan 8.370 nan 0.000 0.517 281 E N 0.000 120.206 120.200 0.009 0.000 2.725 281 E HA 0.000 4.351 4.350 0.001 0.000 0.291 281 E CA 0.000 56.411 56.400 0.019 0.000 0.976 281 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440