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 3gqg_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.021 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 L N 3.311 124.552 121.223 0.030 0.000 2.331 2 L HA 0.550 4.849 4.340 -0.069 0.000 0.278 2 L C 1.092 177.979 176.870 0.028 0.000 1.106 2 L CA -0.465 54.400 54.840 0.043 0.000 0.824 2 L CB 1.294 43.395 42.059 0.070 0.000 1.142 2 L HN 0.945 nan 8.230 nan 0.000 0.443 3 S N 0.486 116.200 115.700 0.023 0.000 2.681 3 S HA 0.168 4.596 4.470 -0.069 0.000 0.270 3 S C 0.634 175.241 174.600 0.012 0.000 1.209 3 S CA -0.820 57.389 58.200 0.014 0.000 0.988 3 S CB 1.286 64.492 63.200 0.010 0.000 1.006 3 S HN 0.591 nan 8.310 nan 0.000 0.558 4 D N 0.690 121.095 120.400 0.007 0.000 2.149 4 D HA -0.144 4.455 4.640 -0.069 0.000 0.198 4 D C 1.728 178.028 176.300 0.001 0.000 0.990 4 D CA 1.453 55.455 54.000 0.003 0.000 0.839 4 D CB -0.288 40.513 40.800 0.001 0.000 0.948 4 D HN 0.728 nan 8.370 nan 0.000 0.460 5 K N 0.675 121.076 120.400 0.001 0.000 2.044 5 K HA -0.181 4.097 4.320 -0.069 0.000 0.210 5 K C 1.477 178.077 176.600 -0.001 0.000 1.049 5 K CA 1.647 57.934 56.287 -0.001 0.000 0.927 5 K CB 0.126 32.626 32.500 -0.000 0.000 0.713 5 K HN -0.039 nan 8.250 nan 0.000 0.443 6 D N 0.535 120.939 120.400 0.007 0.000 2.117 6 D HA -0.133 4.465 4.640 -0.069 0.000 0.197 6 D C 1.810 178.108 176.300 -0.002 0.000 0.987 6 D CA 1.220 55.229 54.000 0.014 0.000 0.829 6 D CB -0.007 40.816 40.800 0.038 0.000 0.961 6 D HN 0.309 nan 8.370 nan 0.000 0.460 7 K N 0.756 121.154 120.400 -0.002 0.000 2.097 7 K HA -0.046 4.233 4.320 -0.069 0.000 0.206 7 K C 2.169 178.745 176.600 -0.041 0.000 1.049 7 K CA 1.048 57.321 56.287 -0.023 0.000 0.933 7 K CB -0.040 32.456 32.500 -0.007 0.000 0.717 7 K HN 0.011 nan 8.250 nan 0.000 0.442 8 A N 1.612 124.418 122.820 -0.024 0.000 1.877 8 A HA -0.105 4.174 4.320 -0.069 0.000 0.216 8 A C 2.395 179.962 177.584 -0.028 0.000 1.186 8 A CA 1.827 53.850 52.037 -0.022 0.000 0.620 8 A CB -0.677 18.315 19.000 -0.013 0.000 0.822 8 A HN 0.325 nan 8.150 nan 0.000 0.443 9 A N -0.638 122.166 122.820 -0.026 0.000 1.898 9 A HA 0.026 4.304 4.320 -0.069 0.000 0.216 9 A C 2.232 179.793 177.584 -0.039 0.000 1.181 9 A CA 1.757 53.780 52.037 -0.023 0.000 0.620 9 A CB -0.890 18.102 19.000 -0.014 0.000 0.819 9 A HN 0.373 nan 8.150 nan 0.000 0.442 10 V N -0.064 119.798 119.914 -0.087 0.000 2.307 10 V HA -0.257 3.821 4.120 -0.069 0.000 0.245 10 V C 2.641 178.659 176.094 -0.126 0.000 1.045 10 V CA 2.229 64.423 62.300 -0.178 0.000 1.024 10 V CB -0.814 30.744 31.823 -0.441 0.000 0.651 10 V HN 0.520 nan 8.190 nan 0.000 0.449 11 R N 0.107 120.546 120.500 -0.102 0.000 2.073 11 R HA -0.141 4.158 4.340 -0.069 0.000 0.234 11 R C 2.479 178.784 176.300 0.008 0.000 1.134 11 R CA 1.551 57.630 56.100 -0.036 0.000 0.952 11 R CB -0.694 29.586 30.300 -0.034 0.000 0.850 11 R HN 0.532 nan 8.270 nan 0.000 0.433 12 A N 1.318 124.132 122.820 -0.011 0.000 1.883 12 A HA -0.201 4.078 4.320 -0.069 0.000 0.217 12 A C 2.111 179.687 177.584 -0.013 0.000 1.186 12 A CA 1.428 53.459 52.037 -0.011 0.000 0.624 12 A CB -0.613 18.379 19.000 -0.014 0.000 0.822 12 A HN 0.275 nan 8.150 nan 0.000 0.444 13 L N -1.262 119.962 121.223 0.002 0.000 2.046 13 L HA -0.123 4.176 4.340 -0.069 0.000 0.208 13 L C 2.277 179.141 176.870 -0.010 0.000 1.077 13 L CA 1.994 56.834 54.840 0.000 0.000 0.747 13 L CB -0.659 41.437 42.059 0.060 0.000 0.896 13 L HN 0.675 nan 8.230 nan 0.000 0.432 14 W N -0.432 120.771 121.300 -0.161 0.000 2.392 14 W HA -0.214 4.413 4.660 -0.054 0.000 0.279 14 W C 2.580 179.012 176.519 -0.144 0.000 1.225 14 W CA 1.286 58.532 57.345 -0.165 0.000 1.233 14 W CB -0.103 29.259 29.460 -0.163 0.000 1.122 14 W HN 0.433 nan 8.180 nan 0.000 0.561 15 S N 0.759 116.431 115.700 -0.048 0.000 2.383 15 S HA -0.209 4.219 4.470 -0.069 0.000 0.229 15 S C 1.740 176.214 174.600 -0.210 0.000 1.030 15 S CA 1.753 59.885 58.200 -0.113 0.000 1.002 15 S CB -0.150 63.022 63.200 -0.047 0.000 0.829 15 S HN 0.300 nan 8.310 nan 0.000 0.467 16 K N 0.609 120.874 120.400 -0.225 0.000 2.076 16 K HA 0.145 4.423 4.320 -0.069 0.000 0.204 16 K C 2.021 178.349 176.600 -0.453 0.000 1.051 16 K CA 1.557 57.687 56.287 -0.261 0.000 0.949 16 K CB -0.205 32.172 32.500 -0.204 0.000 0.726 16 K HN 0.689 nan 8.250 nan 0.000 0.443 17 I N -3.490 116.677 120.570 -0.672 0.000 4.057 17 I HA 0.272 4.400 4.170 -0.069 0.000 0.334 17 I C 1.719 177.275 176.117 -0.936 0.000 1.308 17 I CA 0.085 60.781 61.300 -1.006 0.000 1.125 17 I CB 0.207 37.436 38.000 -1.285 0.000 1.034 17 I HN -0.042 nan 8.210 nan 0.000 0.401 18 G N 2.488 110.567 108.800 -1.201 0.000 2.450 18 G HA2 -0.241 3.677 3.960 -0.069 0.000 0.220 18 G HA3 -0.241 3.677 3.960 -0.069 0.000 0.220 18 G C 1.533 176.002 174.900 -0.719 0.000 1.130 18 G CA 0.792 44.927 45.100 -1.608 0.000 0.760 18 G HN 0.469 nan 8.290 nan 0.000 0.557 19 K N 0.582 120.722 120.400 -0.433 0.000 2.442 19 K HA 0.032 4.310 4.320 -0.069 0.000 0.198 19 K C 1.755 178.274 176.600 -0.135 0.000 1.044 19 K CA 0.937 57.097 56.287 -0.211 0.000 0.948 19 K CB 0.080 32.497 32.500 -0.139 0.000 0.762 19 K HN 0.180 nan 8.250 nan 0.000 0.472 20 S N 0.297 115.910 115.700 -0.145 0.000 2.582 20 S HA 0.221 4.649 4.470 -0.069 0.000 0.234 20 S C 1.446 176.040 174.600 -0.011 0.000 0.961 20 S CA -0.008 58.188 58.200 -0.005 0.000 0.953 20 S CB 0.522 63.849 63.200 0.212 0.000 0.800 20 S HN 0.360 nan 8.310 nan 0.000 0.471 21 A N 2.306 125.082 122.820 -0.074 0.000 1.917 21 A HA -0.208 4.071 4.320 -0.069 0.000 0.219 21 A C 1.834 179.473 177.584 0.092 0.000 1.182 21 A CA 1.907 53.987 52.037 0.072 0.000 0.633 21 A CB -0.515 18.597 19.000 0.187 0.000 0.819 21 A HN 0.352 nan 8.150 nan 0.000 0.448 22 D N -0.175 120.257 120.400 0.053 0.000 2.097 22 D HA -0.049 4.550 4.640 -0.069 0.000 0.195 22 D C 2.277 178.598 176.300 0.036 0.000 0.989 22 D CA 1.687 55.714 54.000 0.044 0.000 0.827 22 D CB -0.493 40.323 40.800 0.026 0.000 0.966 22 D HN 0.425 nan 8.370 nan 0.000 0.456 23 A N 0.447 123.284 122.820 0.028 0.000 1.930 23 A HA -0.112 4.167 4.320 -0.069 0.000 0.217 23 A C 2.377 179.979 177.584 0.030 0.000 1.175 23 A CA 0.831 52.879 52.037 0.018 0.000 0.627 23 A CB -0.687 18.315 19.000 0.003 0.000 0.815 23 A HN 0.203 nan 8.150 nan 0.000 0.443 24 I N -0.218 120.388 120.570 0.059 0.000 2.226 24 I HA -0.212 3.917 4.170 -0.069 0.000 0.245 24 I C 2.699 178.853 176.117 0.062 0.000 1.100 24 I CA 1.145 62.488 61.300 0.072 0.000 1.374 24 I CB -0.603 37.471 38.000 0.124 0.000 1.057 24 I HN 0.389 nan 8.210 nan 0.000 0.413 25 G N 0.631 109.472 108.800 0.068 0.000 2.440 25 G HA2 -0.330 3.589 3.960 -0.069 0.000 0.218 25 G HA3 -0.330 3.589 3.960 -0.069 0.000 0.218 25 G C 1.436 176.360 174.900 0.041 0.000 1.154 25 G CA 1.094 46.225 45.100 0.052 0.000 0.767 25 G HN 0.488 nan 8.290 nan 0.000 0.552 26 N N 0.299 119.020 118.700 0.034 0.000 2.084 26 N HA -0.168 4.531 4.740 -0.069 0.000 0.190 26 N C 1.818 177.344 175.510 0.027 0.000 1.030 26 N CA 1.467 54.534 53.050 0.028 0.000 0.849 26 N CB -0.247 38.248 38.487 0.014 0.000 1.012 26 N HN 0.146 nan 8.380 nan 0.000 0.423 27 D N 0.464 120.876 120.400 0.019 0.000 2.097 27 D HA -0.080 4.519 4.640 -0.069 0.000 0.195 27 D C 1.845 178.159 176.300 0.023 0.000 0.989 27 D CA 1.193 55.200 54.000 0.012 0.000 0.827 27 D CB -0.228 40.570 40.800 -0.003 0.000 0.966 27 D HN 0.427 nan 8.370 nan 0.000 0.456 28 A N 0.492 123.329 122.820 0.029 0.000 1.873 28 A HA -0.091 4.187 4.320 -0.069 0.000 0.215 28 A C 2.598 180.218 177.584 0.060 0.000 1.186 28 A CA 0.970 53.029 52.037 0.037 0.000 0.616 28 A CB -0.813 18.209 19.000 0.037 0.000 0.823 28 A HN 0.321 nan 8.150 nan 0.000 0.442 29 L N -0.414 120.847 121.223 0.065 0.000 2.093 29 L HA -0.144 4.154 4.340 -0.069 0.000 0.208 29 L C 2.835 179.739 176.870 0.056 0.000 1.085 29 L CA 1.319 56.203 54.840 0.074 0.000 0.755 29 L CB -0.400 41.717 42.059 0.097 0.000 0.904 29 L HN 0.321 nan 8.230 nan 0.000 0.435 30 S N -0.274 115.455 115.700 0.048 0.000 2.368 30 S HA -0.172 4.256 4.470 -0.069 0.000 0.225 30 S C 2.053 176.690 174.600 0.061 0.000 1.030 30 S CA 1.255 59.480 58.200 0.042 0.000 0.999 30 S CB -0.188 63.029 63.200 0.029 0.000 0.844 30 S HN 0.376 nan 8.310 nan 0.000 0.459 31 R N 0.638 121.182 120.500 0.074 0.000 2.075 31 R HA 0.047 4.345 4.340 -0.069 0.000 0.232 31 R C 2.509 178.923 176.300 0.191 0.000 1.126 31 R CA 1.324 57.486 56.100 0.105 0.000 0.963 31 R CB -0.377 29.981 30.300 0.096 0.000 0.858 31 R HN 0.400 nan 8.270 nan 0.000 0.435 32 M N 1.309 121.025 119.600 0.194 0.000 2.073 32 M HA -0.191 4.247 4.480 -0.069 0.000 0.258 32 M C 2.197 178.660 176.300 0.272 0.000 1.070 32 M CA 1.924 57.384 55.300 0.267 0.000 1.103 32 M CB -0.148 32.542 32.600 0.149 0.000 1.321 32 M HN 0.232 nan 8.290 nan 0.000 0.405 33 I N -2.737 117.925 120.570 0.152 0.000 2.500 33 I HA -0.085 4.044 4.170 -0.069 0.000 0.252 33 I C 1.831 178.013 176.117 0.108 0.000 1.142 33 I CA 0.623 61.996 61.300 0.121 0.000 1.451 33 I CB -0.650 37.376 38.000 0.043 0.000 1.093 33 I HN 0.097 nan 8.210 nan 0.000 0.430 34 V N 1.359 121.327 119.914 0.091 0.000 2.346 34 V HA -0.134 3.944 4.120 -0.069 0.000 0.244 34 V C 2.558 178.669 176.094 0.028 0.000 1.037 34 V CA 1.587 63.919 62.300 0.054 0.000 1.029 34 V CB 0.023 31.869 31.823 0.038 0.000 0.663 34 V HN 0.352 nan 8.190 nan 0.000 0.454 35 V N -1.655 118.278 119.914 0.032 0.000 2.788 35 V HA -0.029 4.049 4.120 -0.069 0.000 0.251 35 V C 0.668 176.546 176.094 -0.361 0.000 1.068 35 V CA 1.017 63.209 62.300 -0.180 0.000 1.090 35 V CB -0.521 31.152 31.823 -0.250 0.000 0.710 35 V HN 0.625 nan 8.190 nan 0.000 0.467 36 Y N 0.265 120.606 120.300 0.068 0.000 2.658 36 Y HA 0.376 4.890 4.550 -0.060 0.000 0.362 36 Y C -1.712 174.232 175.900 0.073 0.000 1.017 36 Y CA -2.175 55.968 58.100 0.070 0.000 1.134 36 Y CB 0.622 39.134 38.460 0.086 0.000 1.144 36 Y HN 0.123 nan 8.280 nan 0.000 0.655 37 P HA -0.252 nan 4.420 nan 0.000 0.221 37 P C 1.283 178.654 177.300 0.119 0.000 1.145 37 P CA 1.395 64.563 63.100 0.112 0.000 0.795 37 P CB 0.390 32.126 31.700 0.061 0.000 0.775 38 Q N 0.637 120.513 119.800 0.126 0.000 2.226 38 Q HA -0.126 4.172 4.340 -0.069 0.000 0.204 38 Q C 1.534 177.608 176.000 0.123 0.000 0.975 38 Q CA 2.290 58.149 55.803 0.094 0.000 0.866 38 Q CB -2.022 26.768 28.738 0.087 0.000 0.915 38 Q HN 0.321 nan 8.270 nan 0.000 0.440 39 T N -1.461 113.219 114.554 0.210 0.000 3.051 39 T HA 0.013 4.321 4.350 -0.069 0.000 0.269 39 T C 1.525 176.458 174.700 0.388 0.000 1.127 39 T CA 0.744 63.035 62.100 0.318 0.000 1.107 39 T CB -0.056 69.008 68.868 0.328 0.000 0.898 39 T HN 0.324 nan 8.240 nan 0.000 0.517 40 K N 1.324 121.879 120.400 0.258 0.000 2.442 40 K HA -0.056 4.223 4.320 -0.069 0.000 0.198 40 K C 2.516 179.202 176.600 0.144 0.000 1.042 40 K CA 1.443 57.894 56.287 0.274 0.000 0.958 40 K CB -0.429 32.158 32.500 0.145 0.000 0.766 40 K HN 0.699 nan 8.250 nan 0.000 0.474 41 T N -1.456 113.081 114.554 -0.028 0.000 2.849 41 T HA -0.186 4.122 4.350 -0.069 0.000 0.270 41 T C 1.479 175.944 174.700 -0.391 0.000 1.066 41 T CA 1.050 63.001 62.100 -0.249 0.000 1.130 41 T CB -0.358 68.260 68.868 -0.417 0.000 0.864 41 T HN 0.190 nan 8.240 nan 0.000 0.481 42 Y N 0.086 120.262 120.300 -0.207 0.000 2.490 42 Y HA 0.402 4.914 4.550 -0.063 0.000 0.281 42 Y C 0.818 176.171 175.900 -0.912 0.000 1.174 42 Y CA -0.863 56.910 58.100 -0.546 0.000 1.295 42 Y CB -0.164 37.882 38.460 -0.690 0.000 1.062 42 Y HN 0.277 nan 8.280 nan 0.000 0.522 43 F N -1.928 117.901 119.950 -0.201 0.000 2.735 43 F HA 0.158 4.641 4.527 -0.073 0.000 0.308 43 F C 1.888 177.317 175.800 -0.619 0.000 1.112 43 F CA -0.194 57.386 58.000 -0.700 0.000 1.235 43 F CB -0.258 38.310 39.000 -0.720 0.000 1.027 43 F HN -0.078 nan 8.300 nan 0.000 0.528 44 S N -0.184 115.415 115.700 -0.169 0.000 2.462 44 S HA -0.278 4.150 4.470 -0.069 0.000 0.243 44 S C 1.729 176.279 174.600 -0.084 0.000 1.003 44 S CA 1.788 59.936 58.200 -0.086 0.000 0.970 44 S CB -0.935 62.236 63.200 -0.048 0.000 0.762 44 S HN 0.642 nan 8.310 nan 0.000 0.510 45 H N -2.002 116.962 119.070 -0.176 0.000 2.539 45 H HA 0.206 4.719 4.556 -0.071 0.000 0.267 45 H C -0.295 175.055 175.328 0.038 0.000 0.982 45 H CA -0.408 55.583 56.048 -0.095 0.000 1.146 45 H CB -0.473 29.206 29.762 -0.138 0.000 1.382 45 H HN 0.443 nan 8.280 nan 0.000 0.577 46 W N 2.576 123.589 121.300 -0.478 0.000 2.438 46 W HA 0.319 4.937 4.660 -0.070 0.000 0.324 46 W C -1.694 174.740 176.519 -0.142 0.000 1.119 46 W CA -2.872 54.240 57.345 -0.388 0.000 1.221 46 W CB 1.015 30.147 29.460 -0.548 0.000 1.253 46 W HN 0.019 nan 8.180 nan 0.000 0.555 47 P HA -0.030 nan 4.420 nan 0.000 0.240 47 P C 0.089 177.469 177.300 0.133 0.000 1.190 47 P CA 0.996 64.180 63.100 0.139 0.000 0.781 47 P CB 0.421 32.199 31.700 0.129 0.000 0.931 48 D N -0.010 120.497 120.400 0.179 0.000 2.943 48 D HA 0.100 4.699 4.640 -0.069 0.000 0.347 48 D C -0.233 176.158 176.300 0.151 0.000 1.305 48 D CA -0.827 53.254 54.000 0.135 0.000 0.870 48 D CB -0.084 40.782 40.800 0.111 0.000 1.081 48 D HN -0.149 nan 8.370 nan 0.000 0.492 49 V N 1.315 121.320 119.914 0.153 0.000 2.071 49 V HA 0.268 4.346 4.120 -0.069 0.000 0.254 49 V C 0.403 176.548 176.094 0.084 0.000 1.456 49 V CA 0.108 62.498 62.300 0.149 0.000 1.383 49 V CB -0.747 31.158 31.823 0.137 0.000 1.433 49 V HN 0.525 nan 8.190 nan 0.000 0.499 50 T N 1.466 116.062 114.554 0.070 0.000 2.906 50 T HA 0.576 4.884 4.350 -0.069 0.000 0.295 50 T C -3.147 171.572 174.700 0.032 0.000 1.061 50 T CA -2.377 59.750 62.100 0.044 0.000 1.000 50 T CB 2.460 71.350 68.868 0.035 0.000 1.103 50 T HN 0.185 nan 8.240 nan 0.000 0.486 51 P HA 0.266 nan 4.420 nan 0.000 0.267 51 P C 1.102 178.407 177.300 0.009 0.000 1.209 51 P CA 0.825 63.936 63.100 0.019 0.000 0.763 51 P CB 0.328 32.040 31.700 0.019 0.000 0.816 52 G N 2.363 111.166 108.800 0.006 0.000 2.168 52 G HA2 -0.281 3.638 3.960 -0.069 0.000 0.263 52 G HA3 -0.281 3.638 3.960 -0.069 0.000 0.263 52 G C 0.419 175.308 174.900 -0.018 0.000 0.977 52 G CA 0.422 45.519 45.100 -0.005 0.000 0.659 52 G HN 0.881 nan 8.290 nan 0.000 0.533 53 S N 0.155 115.845 115.700 -0.016 0.000 2.572 53 S HA 0.395 4.823 4.470 -0.069 0.000 0.267 53 S C -0.416 174.136 174.600 -0.080 0.000 1.361 53 S CA -0.033 58.147 58.200 -0.034 0.000 1.009 53 S CB 1.365 64.560 63.200 -0.008 0.000 0.888 53 S HN 0.051 nan 8.310 nan 0.000 0.553 54 P HA -0.113 nan 4.420 nan 0.000 0.215 54 P C 1.046 178.179 177.300 -0.278 0.000 1.157 54 P CA 1.664 64.646 63.100 -0.197 0.000 0.874 54 P CB -0.130 31.420 31.700 -0.249 0.000 0.790 55 H N -1.612 117.242 119.070 -0.360 0.000 2.357 55 H HA -0.058 4.456 4.556 -0.070 0.000 0.301 55 H C 1.928 176.919 175.328 -0.563 0.000 1.082 55 H CA 0.857 56.477 56.048 -0.713 0.000 1.342 55 H CB -0.299 28.686 29.762 -1.295 0.000 1.389 55 H HN 0.008 nan 8.280 nan 0.000 0.511 56 I N 0.784 121.258 120.570 -0.159 0.000 2.353 56 I HA -0.214 3.914 4.170 -0.069 0.000 0.248 56 I C 2.286 178.424 176.117 0.035 0.000 1.119 56 I CA 1.163 62.468 61.300 0.009 0.000 1.417 56 I CB -0.594 37.427 38.000 0.035 0.000 1.078 56 I HN 0.270 nan 8.210 nan 0.000 0.421 57 K N 0.954 121.344 120.400 -0.018 0.000 2.009 57 K HA -0.192 4.086 4.320 -0.069 0.000 0.210 57 K C 2.166 178.770 176.600 0.008 0.000 1.049 57 K CA 1.847 58.129 56.287 -0.009 0.000 0.929 57 K CB -0.020 32.458 32.500 -0.037 0.000 0.714 57 K HN 0.272 nan 8.250 nan 0.000 0.440 58 A N 0.088 122.900 122.820 -0.014 0.000 1.930 58 A HA -0.190 4.089 4.320 -0.069 0.000 0.217 58 A C 1.873 179.521 177.584 0.106 0.000 1.175 58 A CA 1.722 53.769 52.037 0.017 0.000 0.627 58 A CB -0.721 18.264 19.000 -0.026 0.000 0.815 58 A HN 0.459 nan 8.150 nan 0.000 0.443 59 H N -0.132 118.969 119.070 0.052 0.000 2.423 59 H HA 0.000 4.514 4.556 -0.070 0.000 0.297 59 H C 2.098 177.521 175.328 0.158 0.000 1.075 59 H CA 1.557 57.712 56.048 0.179 0.000 1.342 59 H CB -0.512 29.465 29.762 0.358 0.000 1.395 59 H HN 0.331 nan 8.280 nan 0.000 0.530 60 G N 0.389 109.217 108.800 0.047 0.000 2.422 60 G HA2 -0.243 3.676 3.960 -0.069 0.000 0.218 60 G HA3 -0.243 3.676 3.960 -0.069 0.000 0.218 60 G C 1.618 176.510 174.900 -0.012 0.000 1.146 60 G CA 0.662 45.755 45.100 -0.011 0.000 0.769 60 G HN 0.392 nan 8.290 nan 0.000 0.547 61 K N 0.386 120.795 120.400 0.015 0.000 2.032 61 K HA -0.070 4.208 4.320 -0.069 0.000 0.209 61 K C 2.553 179.168 176.600 0.024 0.000 1.048 61 K CA 1.220 57.526 56.287 0.031 0.000 0.927 61 K CB -0.118 32.405 32.500 0.037 0.000 0.712 61 K HN 0.187 nan 8.250 nan 0.000 0.441 62 K N 0.598 120.999 120.400 0.001 0.000 2.062 62 K HA -0.066 4.212 4.320 -0.069 0.000 0.205 62 K C 2.203 178.783 176.600 -0.034 0.000 1.051 62 K CA 0.969 57.262 56.287 0.010 0.000 0.941 62 K CB -0.224 32.319 32.500 0.072 0.000 0.719 62 K HN -0.039 nan 8.250 nan 0.000 0.440 63 V N 1.821 121.645 119.914 -0.150 0.000 2.287 63 V HA -0.266 3.813 4.120 -0.069 0.000 0.248 63 V C 2.366 178.446 176.094 -0.024 0.000 1.053 63 V CA 1.591 63.830 62.300 -0.102 0.000 1.027 63 V CB -0.355 31.384 31.823 -0.139 0.000 0.646 63 V HN 0.324 nan 8.190 nan 0.000 0.447 64 M N 0.223 119.834 119.600 0.018 0.000 2.394 64 M HA 0.034 4.472 4.480 -0.069 0.000 0.264 64 M C 2.264 178.620 176.300 0.094 0.000 1.073 64 M CA 1.522 56.874 55.300 0.088 0.000 1.111 64 M CB -1.740 30.967 32.600 0.179 0.000 1.401 64 M HN 0.433 nan 8.290 nan 0.000 0.448 65 G N 0.057 108.901 108.800 0.074 0.000 2.432 65 G HA2 -0.110 3.808 3.960 -0.069 0.000 0.219 65 G HA3 -0.110 3.808 3.960 -0.069 0.000 0.219 65 G C 1.582 176.494 174.900 0.020 0.000 1.135 65 G CA 0.989 46.132 45.100 0.071 0.000 0.767 65 G HN 0.531 nan 8.290 nan 0.000 0.550 66 G N 1.167 109.965 108.800 -0.003 0.000 2.421 66 G HA2 -0.156 3.762 3.960 -0.069 0.000 0.216 66 G HA3 -0.156 3.762 3.960 -0.069 0.000 0.216 66 G C 1.628 176.472 174.900 -0.093 0.000 1.171 66 G CA 0.802 45.878 45.100 -0.039 0.000 0.775 66 G HN 0.315 nan 8.290 nan 0.000 0.543 67 I N 1.813 122.313 120.570 -0.116 0.000 2.394 67 I HA -0.078 4.050 4.170 -0.069 0.000 0.251 67 I C 3.195 179.082 176.117 -0.382 0.000 1.136 67 I CA 1.054 62.228 61.300 -0.209 0.000 1.425 67 I CB -1.162 36.707 38.000 -0.219 0.000 1.079 67 I HN 0.256 nan 8.210 nan 0.000 0.425 68 A N 1.044 123.680 122.820 -0.307 0.000 1.877 68 A HA -0.221 4.057 4.320 -0.069 0.000 0.216 68 A C 2.319 179.797 177.584 -0.176 0.000 1.186 68 A CA 1.456 53.321 52.037 -0.287 0.000 0.620 68 A CB -0.920 18.159 19.000 0.133 0.000 0.822 68 A HN 0.365 nan 8.150 nan 0.000 0.443 69 L N -0.040 121.132 121.223 -0.086 0.000 2.012 69 L HA -0.142 4.157 4.340 -0.069 0.000 0.210 69 L C 2.651 179.485 176.870 -0.060 0.000 1.073 69 L CA 2.445 57.254 54.840 -0.052 0.000 0.748 69 L CB -0.888 41.150 42.059 -0.035 0.000 0.891 69 L HN 0.352 nan 8.230 nan 0.000 0.431 70 A N -1.208 121.572 122.820 -0.068 0.000 1.933 70 A HA -0.146 4.132 4.320 -0.069 0.000 0.218 70 A C 2.250 179.907 177.584 0.121 0.000 1.175 70 A CA 1.975 54.017 52.037 0.007 0.000 0.628 70 A CB -1.123 17.845 19.000 -0.054 0.000 0.814 70 A HN 0.342 nan 8.150 nan 0.000 0.444 71 V N 0.890 120.787 119.914 -0.029 0.000 2.407 71 V HA -0.237 3.842 4.120 -0.069 0.000 0.248 71 V C 2.947 178.978 176.094 -0.105 0.000 1.055 71 V CA 2.321 64.492 62.300 -0.216 0.000 1.049 71 V CB -0.946 30.538 31.823 -0.565 0.000 0.662 71 V HN 0.824 nan 8.190 nan 0.000 0.455 72 S N -0.457 115.197 115.700 -0.078 0.000 2.453 72 S HA -0.100 4.329 4.470 -0.069 0.000 0.231 72 S C 1.507 176.101 174.600 -0.010 0.000 1.005 72 S CA 0.739 58.922 58.200 -0.028 0.000 0.949 72 S CB -0.146 63.047 63.200 -0.012 0.000 0.774 72 S HN 0.482 nan 8.310 nan 0.000 0.510 73 K N 0.893 121.292 120.400 -0.002 0.000 2.498 73 K HA 0.415 4.693 4.320 -0.069 0.000 0.207 73 K C 1.108 177.723 176.600 0.025 0.000 1.033 73 K CA -0.224 56.066 56.287 0.004 0.000 1.138 73 K CB -0.483 32.012 32.500 -0.009 0.000 0.860 73 K HN 0.462 nan 8.250 nan 0.000 0.490 74 I N 1.236 121.837 120.570 0.051 0.000 2.399 74 I HA -0.284 3.844 4.170 -0.069 0.000 0.254 74 I C 0.753 176.905 176.117 0.058 0.000 1.146 74 I CA 1.532 62.894 61.300 0.103 0.000 1.412 74 I CB 0.323 38.371 38.000 0.079 0.000 1.076 74 I HN 0.107 nan 8.210 nan 0.000 0.432 75 D N 0.295 120.711 120.400 0.027 0.000 2.347 75 D HA -0.078 4.520 4.640 -0.069 0.000 0.215 75 D C 0.196 176.502 176.300 0.010 0.000 0.976 75 D CA 0.924 54.935 54.000 0.017 0.000 0.884 75 D CB 0.026 40.832 40.800 0.009 0.000 0.915 75 D HN 0.345 nan 8.370 nan 0.000 0.526 76 D N -0.144 120.259 120.400 0.006 0.000 2.584 76 D HA 0.097 4.695 4.640 -0.069 0.000 0.238 76 D C 0.929 177.219 176.300 -0.018 0.000 1.302 76 D CA -0.222 53.774 54.000 -0.006 0.000 0.884 76 D CB 0.134 40.931 40.800 -0.006 0.000 1.456 76 D HN -0.106 nan 8.370 nan 0.000 0.528 77 L N 1.671 122.876 121.223 -0.030 0.000 2.109 77 L HA 0.003 4.301 4.340 -0.069 0.000 0.207 77 L C 2.529 179.358 176.870 -0.069 0.000 1.086 77 L CA 0.691 55.494 54.840 -0.061 0.000 0.760 77 L CB -0.110 41.886 42.059 -0.105 0.000 0.910 77 L HN 0.272 nan 8.230 nan 0.000 0.437 78 K N 0.001 120.368 120.400 -0.055 0.000 2.044 78 K HA -0.217 4.062 4.320 -0.069 0.000 0.210 78 K C 1.918 178.494 176.600 -0.040 0.000 1.049 78 K CA 2.183 58.442 56.287 -0.047 0.000 0.927 78 K CB -0.110 32.372 32.500 -0.030 0.000 0.713 78 K HN 0.237 nan 8.250 nan 0.000 0.443 79 T N -0.242 114.294 114.554 -0.029 0.000 2.812 79 T HA -0.031 4.277 4.350 -0.069 0.000 0.264 79 T C 1.806 176.489 174.700 -0.028 0.000 1.042 79 T CA 1.166 63.252 62.100 -0.023 0.000 1.140 79 T CB -0.467 68.393 68.868 -0.014 0.000 0.870 79 T HN 0.522 nan 8.240 nan 0.000 0.445 80 G N 1.607 110.388 108.800 -0.031 0.000 2.440 80 G HA2 -0.120 3.798 3.960 -0.069 0.000 0.218 80 G HA3 -0.120 3.798 3.960 -0.069 0.000 0.218 80 G C 1.095 175.968 174.900 -0.045 0.000 1.154 80 G CA 0.546 45.626 45.100 -0.033 0.000 0.767 80 G HN 0.494 nan 8.290 nan 0.000 0.552 81 L N 0.528 121.712 121.223 -0.066 0.000 2.791 81 L HA 0.369 4.667 4.340 -0.069 0.000 0.239 81 L C 2.209 179.035 176.870 -0.072 0.000 1.203 81 L CA -0.290 54.501 54.840 -0.081 0.000 1.002 81 L CB 0.085 42.064 42.059 -0.133 0.000 1.295 81 L HN 0.266 nan 8.230 nan 0.000 0.504 82 M N 0.470 120.037 119.600 -0.055 0.000 2.108 82 M HA -0.243 4.196 4.480 -0.069 0.000 0.261 82 M C 1.790 178.052 176.300 -0.064 0.000 1.066 82 M CA 2.102 57.369 55.300 -0.056 0.000 1.107 82 M CB 0.180 32.758 32.600 -0.036 0.000 1.356 82 M HN 0.227 nan 8.290 nan 0.000 0.406 83 E N 0.690 120.864 120.200 -0.044 0.000 2.077 83 E HA -0.153 4.156 4.350 -0.069 0.000 0.193 83 E C 1.977 178.554 176.600 -0.038 0.000 0.989 83 E CA 1.580 57.957 56.400 -0.038 0.000 0.800 83 E CB -0.390 29.301 29.700 -0.016 0.000 0.746 83 E HN 0.538 nan 8.360 nan 0.000 0.452 84 L N 0.357 121.572 121.223 -0.012 0.000 2.141 84 L HA -0.149 4.149 4.340 -0.069 0.000 0.209 84 L C 2.494 179.422 176.870 0.096 0.000 1.094 84 L CA 0.980 55.862 54.840 0.070 0.000 0.763 84 L CB -0.300 41.783 42.059 0.040 0.000 0.908 84 L HN 0.184 nan 8.230 nan 0.000 0.437 85 S N -0.129 115.544 115.700 -0.046 0.000 2.368 85 S HA -0.198 4.231 4.470 -0.069 0.000 0.224 85 S C 1.782 176.208 174.600 -0.289 0.000 1.029 85 S CA 1.406 59.547 58.200 -0.097 0.000 0.988 85 S CB 0.013 63.154 63.200 -0.100 0.000 0.838 85 S HN 0.406 nan 8.310 nan 0.000 0.462 86 E N 0.753 120.744 120.200 -0.348 0.000 2.077 86 E HA -0.202 4.106 4.350 -0.069 0.000 0.193 86 E C 2.266 178.568 176.600 -0.496 0.000 0.989 86 E CA 1.486 57.491 56.400 -0.659 0.000 0.800 86 E CB -0.214 29.266 29.700 -0.366 0.000 0.746 86 E HN 0.692 nan 8.360 nan 0.000 0.452 87 Q N -0.138 119.528 119.800 -0.223 0.000 2.079 87 Q HA -0.206 4.092 4.340 -0.069 0.000 0.200 87 Q C 1.567 177.428 176.000 -0.232 0.000 0.974 87 Q CA 1.552 57.245 55.803 -0.184 0.000 0.840 87 Q CB -0.044 28.605 28.738 -0.149 0.000 0.898 87 Q HN 0.433 nan 8.270 nan 0.000 0.430 88 H N -0.472 118.504 119.070 -0.158 0.000 2.462 88 H HA 0.090 4.612 4.556 -0.056 0.000 0.292 88 H C 1.776 176.957 175.328 -0.246 0.000 1.049 88 H CA 1.315 57.324 56.048 -0.065 0.000 1.334 88 H CB 0.107 29.969 29.762 0.167 0.000 1.404 88 H HN 0.442 nan 8.280 nan 0.000 0.544 89 A N 0.042 122.522 122.820 -0.567 0.000 1.855 89 A HA -0.090 4.189 4.320 -0.069 0.000 0.213 89 A C 1.355 178.754 177.584 -0.308 0.000 1.195 89 A CA 1.097 52.525 52.037 -1.015 0.000 0.610 89 A CB -0.364 17.835 19.000 -1.336 0.000 0.837 89 A HN 0.331 nan 8.150 nan 0.000 0.444 90 Y N -0.689 119.468 120.300 -0.237 0.000 2.436 90 Y HA 0.170 4.682 4.550 -0.063 0.000 0.288 90 Y C 2.199 178.033 175.900 -0.110 0.000 1.112 90 Y CA 1.046 59.060 58.100 -0.144 0.000 1.220 90 Y CB -0.292 38.101 38.460 -0.112 0.000 1.073 90 Y HN 0.328 nan 8.280 nan 0.000 0.552 91 K N 0.668 121.079 120.400 0.019 0.000 2.190 91 K HA 0.158 4.436 4.320 -0.069 0.000 0.202 91 K C 1.507 178.065 176.600 -0.069 0.000 1.045 91 K CA 1.119 57.386 56.287 -0.033 0.000 0.976 91 K CB -0.462 31.999 32.500 -0.065 0.000 0.849 91 K HN 0.227 nan 8.250 nan 0.000 0.468 92 L N 0.362 121.524 121.223 -0.101 0.000 2.354 92 L HA 0.215 4.514 4.340 -0.069 0.000 0.212 92 L C 0.058 176.928 176.870 0.000 0.000 1.091 92 L CA -0.164 54.616 54.840 -0.101 0.000 0.828 92 L CB -0.068 41.876 42.059 -0.192 0.000 0.973 92 L HN 0.081 nan 8.230 nan 0.000 0.461 93 R N -0.130 120.389 120.500 0.032 0.000 3.416 93 R HA -0.128 4.170 4.340 -0.069 0.000 0.263 93 R C -0.537 175.872 176.300 0.182 0.000 1.053 93 R CA 0.197 56.377 56.100 0.134 0.000 0.705 93 R CB -2.980 27.394 30.300 0.123 0.000 1.124 93 R HN 0.140 nan 8.270 nan 0.000 0.444 94 V N 1.886 121.828 119.914 0.047 0.000 2.439 94 V HA 0.011 4.089 4.120 -0.069 0.000 0.271 94 V C 1.199 177.168 176.094 -0.209 0.000 1.040 94 V CA -0.433 61.657 62.300 -0.350 0.000 1.002 94 V CB 1.186 32.751 31.823 -0.430 0.000 1.000 94 V HN 0.152 nan 8.190 nan 0.000 0.477 95 D N 7.998 128.302 120.400 -0.161 0.000 2.472 95 D HA 0.026 4.624 4.640 -0.069 0.000 0.248 95 D C -1.476 174.462 176.300 -0.603 0.000 1.174 95 D CA -1.454 52.396 54.000 -0.250 0.000 0.883 95 D CB 1.749 42.507 40.800 -0.069 0.000 1.149 95 D HN 0.260 nan 8.370 nan 0.000 0.488 96 P HA -0.086 nan 4.420 nan 0.000 0.223 96 P C 0.927 177.836 177.300 -0.653 0.000 1.144 96 P CA 1.099 63.573 63.100 -1.043 0.000 0.783 96 P CB 0.119 31.476 31.700 -0.573 0.000 0.771 97 A N 0.136 122.726 122.820 -0.384 0.000 2.024 97 A HA -0.241 4.038 4.320 -0.069 0.000 0.220 97 A C 2.090 179.538 177.584 -0.225 0.000 1.164 97 A CA 1.615 53.517 52.037 -0.224 0.000 0.643 97 A CB -1.274 17.643 19.000 -0.138 0.000 0.806 97 A HN 0.197 nan 8.150 nan 0.000 0.451 98 N N -0.707 117.795 118.700 -0.329 0.000 2.381 98 N HA -0.106 4.592 4.740 -0.069 0.000 0.182 98 N C 1.152 176.579 175.510 -0.137 0.000 1.025 98 N CA 1.135 54.051 53.050 -0.223 0.000 0.888 98 N CB -0.398 37.965 38.487 -0.206 0.000 0.965 98 N HN 0.484 nan 8.380 nan 0.000 0.438 99 F N 2.117 121.999 119.950 -0.114 0.000 2.171 99 F HA -0.076 4.401 4.527 -0.083 0.000 0.300 99 F C 2.190 177.932 175.800 -0.097 0.000 1.090 99 F CA 0.695 58.624 58.000 -0.117 0.000 1.293 99 F CB -0.601 38.310 39.000 -0.148 0.000 1.013 99 F HN 0.003 nan 8.300 nan 0.000 0.486 100 K N 0.236 120.677 120.400 0.069 0.000 2.147 100 K HA -0.128 4.150 4.320 -0.069 0.000 0.205 100 K C 2.098 178.688 176.600 -0.018 0.000 1.049 100 K CA 1.551 57.852 56.287 0.022 0.000 0.936 100 K CB -0.452 32.043 32.500 -0.008 0.000 0.722 100 K HN 0.292 nan 8.250 nan 0.000 0.446 101 I N 0.894 121.400 120.570 -0.107 0.000 2.233 101 I HA -0.235 3.894 4.170 -0.069 0.000 0.243 101 I C 2.335 178.349 176.117 -0.171 0.000 1.093 101 I CA 0.586 61.707 61.300 -0.297 0.000 1.380 101 I CB -0.162 37.536 38.000 -0.503 0.000 1.067 101 I HN 0.065 nan 8.210 nan 0.000 0.413 102 L N 1.158 122.349 121.223 -0.054 0.000 2.093 102 L HA -0.168 4.130 4.340 -0.069 0.000 0.208 102 L C 2.089 178.979 176.870 0.033 0.000 1.085 102 L CA 1.842 56.693 54.840 0.018 0.000 0.755 102 L CB -1.024 41.084 42.059 0.082 0.000 0.904 102 L HN 0.178 nan 8.230 nan 0.000 0.435 103 N N -0.675 118.052 118.700 0.046 0.000 2.069 103 N HA -0.271 4.427 4.740 -0.069 0.000 0.191 103 N C 1.944 177.507 175.510 0.089 0.000 1.031 103 N CA 1.711 54.795 53.050 0.056 0.000 0.852 103 N CB -0.492 38.031 38.487 0.060 0.000 1.018 103 N HN 0.613 nan 8.380 nan 0.000 0.423 104 H N -0.038 119.043 119.070 0.018 0.000 2.387 104 H HA 0.038 4.549 4.556 -0.075 0.000 0.299 104 H C 1.925 177.285 175.328 0.054 0.000 1.090 104 H CA 1.640 57.720 56.048 0.053 0.000 1.332 104 H CB -0.442 29.358 29.762 0.063 0.000 1.386 104 H HN 0.172 nan 8.280 nan 0.000 0.516 105 C N -0.083 119.192 119.300 -0.041 0.000 2.425 105 C HA -0.044 4.374 4.460 -0.069 0.000 0.277 105 C C 2.887 177.823 174.990 -0.091 0.000 1.280 105 C CA 0.896 59.873 59.018 -0.070 0.000 1.744 105 C CB -1.005 26.763 27.740 0.047 0.000 1.989 105 C HN 0.605 nan 8.230 nan 0.000 0.491 106 I N 0.609 121.149 120.570 -0.049 0.000 2.286 106 I HA -0.206 3.923 4.170 -0.069 0.000 0.248 106 I C 2.346 178.381 176.117 -0.137 0.000 1.115 106 I CA 1.465 62.736 61.300 -0.047 0.000 1.392 106 I CB -0.357 37.647 38.000 0.007 0.000 1.065 106 I HN 0.338 nan 8.210 nan 0.000 0.418 107 L N -0.340 120.785 121.223 -0.164 0.000 2.093 107 L HA -0.163 4.135 4.340 -0.069 0.000 0.208 107 L C 2.591 179.241 176.870 -0.366 0.000 1.085 107 L CA 0.888 55.552 54.840 -0.293 0.000 0.755 107 L CB -0.615 41.372 42.059 -0.120 0.000 0.904 107 L HN 0.088 nan 8.230 nan 0.000 0.435 108 V N -0.510 119.227 119.914 -0.296 0.000 2.343 108 V HA -0.235 3.843 4.120 -0.069 0.000 0.247 108 V C 2.473 178.455 176.094 -0.186 0.000 1.051 108 V CA 1.410 63.571 62.300 -0.232 0.000 1.036 108 V CB -0.129 31.556 31.823 -0.230 0.000 0.654 108 V HN 0.173 nan 8.190 nan 0.000 0.451 109 V N -0.052 119.766 119.914 -0.160 0.000 2.255 109 V HA -0.284 3.795 4.120 -0.069 0.000 0.247 109 V C 2.182 178.196 176.094 -0.134 0.000 1.051 109 V CA 2.397 64.631 62.300 -0.109 0.000 1.018 109 V CB -0.504 31.285 31.823 -0.057 0.000 0.641 109 V HN 0.445 nan 8.190 nan 0.000 0.445 110 I N -0.146 120.297 120.570 -0.211 0.000 2.361 110 I HA -0.232 3.896 4.170 -0.069 0.000 0.251 110 I C 2.677 178.624 176.117 -0.283 0.000 1.133 110 I CA 1.681 62.851 61.300 -0.216 0.000 1.413 110 I CB -0.395 37.340 38.000 -0.441 0.000 1.073 110 I HN 0.313 nan 8.210 nan 0.000 0.424 111 S N 0.313 115.768 115.700 -0.408 0.000 2.382 111 S HA -0.190 4.238 4.470 -0.069 0.000 0.228 111 S C 2.208 176.780 174.600 -0.047 0.000 1.027 111 S CA 2.140 60.265 58.200 -0.124 0.000 0.991 111 S CB -0.411 62.781 63.200 -0.014 0.000 0.823 111 S HN 0.645 nan 8.310 nan 0.000 0.469 112 T N -0.661 113.838 114.554 -0.091 0.000 2.867 112 T HA 0.053 4.361 4.350 -0.069 0.000 0.268 112 T C 1.766 176.379 174.700 -0.144 0.000 1.057 112 T CA 1.133 63.182 62.100 -0.086 0.000 1.136 112 T CB -0.297 68.520 68.868 -0.085 0.000 0.874 112 T HN 0.397 nan 8.240 nan 0.000 0.466 113 M N -0.602 118.870 119.600 -0.214 0.000 2.486 113 M HA 0.352 4.790 4.480 -0.069 0.000 0.264 113 M C -0.018 175.851 176.300 -0.720 0.000 1.125 113 M CA 0.744 55.742 55.300 -0.503 0.000 1.144 113 M CB 0.511 32.720 32.600 -0.651 0.000 1.353 113 M HN 0.180 nan 8.290 nan 0.000 0.466 114 F N -0.143 119.781 119.950 -0.042 0.000 2.566 114 F HA 0.288 4.774 4.527 -0.069 0.000 0.347 114 F C -1.821 174.014 175.800 0.058 0.000 1.515 114 F CA -1.591 56.407 58.000 -0.003 0.000 1.103 114 F CB 0.356 39.347 39.000 -0.015 0.000 1.385 114 F HN -0.097 nan 8.300 nan 0.000 0.560 115 P HA -0.172 nan 4.420 nan 0.000 0.217 115 P C 1.099 178.497 177.300 0.163 0.000 1.150 115 P CA 1.569 64.759 63.100 0.151 0.000 0.832 115 P CB 0.334 32.079 31.700 0.076 0.000 0.787 116 K N -0.158 120.324 120.400 0.137 0.000 2.155 116 K HA -0.109 4.169 4.320 -0.069 0.000 0.203 116 K C 2.074 178.748 176.600 0.124 0.000 1.052 116 K CA 1.278 57.630 56.287 0.109 0.000 0.948 116 K CB -0.182 32.368 32.500 0.084 0.000 0.728 116 K HN 0.122 nan 8.250 nan 0.000 0.448 117 E N 0.193 120.496 120.200 0.172 0.000 2.112 117 E HA -0.069 4.239 4.350 -0.069 0.000 0.190 117 E C 0.221 176.936 176.600 0.192 0.000 0.979 117 E CA 0.476 56.964 56.400 0.147 0.000 0.814 117 E CB 0.002 29.774 29.700 0.120 0.000 0.762 117 E HN 0.089 nan 8.360 nan 0.000 0.460 118 F N 2.978 122.975 119.950 0.078 0.000 2.659 118 F HA 0.099 4.580 4.527 -0.077 0.000 0.360 118 F C 0.267 176.114 175.800 0.078 0.000 1.218 118 F CA -0.566 57.474 58.000 0.067 0.000 1.317 118 F CB -0.810 38.228 39.000 0.065 0.000 1.697 118 F HN -0.179 nan 8.300 nan 0.000 0.637 119 T N 1.287 115.774 114.554 -0.111 0.000 2.813 119 T HA 0.184 4.493 4.350 -0.069 0.000 0.297 119 T C -1.590 172.994 174.700 -0.194 0.000 1.036 119 T CA -1.409 60.630 62.100 -0.101 0.000 1.044 119 T CB 0.974 69.812 68.868 -0.051 0.000 0.993 119 T HN 0.140 nan 8.240 nan 0.000 0.535 120 P HA -0.041 nan 4.420 nan 0.000 0.216 120 P C 1.217 178.445 177.300 -0.120 0.000 1.150 120 P CA 0.996 64.031 63.100 -0.108 0.000 0.837 120 P CB 0.027 31.684 31.700 -0.072 0.000 0.786 121 E N -0.171 119.974 120.200 -0.092 0.000 2.072 121 E HA -0.107 4.202 4.350 -0.069 0.000 0.191 121 E C 2.162 178.716 176.600 -0.077 0.000 0.985 121 E CA 1.362 57.720 56.400 -0.070 0.000 0.801 121 E CB -1.011 28.661 29.700 -0.046 0.000 0.750 121 E HN 0.131 nan 8.360 nan 0.000 0.452 122 A N 0.614 123.362 122.820 -0.119 0.000 1.940 122 A HA -0.280 3.999 4.320 -0.069 0.000 0.219 122 A C 2.017 179.509 177.584 -0.154 0.000 1.176 122 A CA 1.977 53.945 52.037 -0.116 0.000 0.631 122 A CB -0.877 18.053 19.000 -0.117 0.000 0.814 122 A HN 0.458 nan 8.150 nan 0.000 0.446 123 H N -1.319 117.421 119.070 -0.550 0.000 2.290 123 H HA -0.112 4.398 4.556 -0.076 0.000 0.298 123 H C 2.126 177.392 175.328 -0.104 0.000 1.087 123 H CA 1.642 57.392 56.048 -0.496 0.000 1.291 123 H CB -0.015 29.393 29.762 -0.590 0.000 1.369 123 H HN 0.224 nan 8.280 nan 0.000 0.492 124 V N -0.131 119.801 119.914 0.029 0.000 2.407 124 V HA -0.217 3.861 4.120 -0.069 0.000 0.248 124 V C 2.203 178.342 176.094 0.075 0.000 1.055 124 V CA 2.286 64.597 62.300 0.019 0.000 1.049 124 V CB -0.340 31.456 31.823 -0.044 0.000 0.662 124 V HN 0.466 nan 8.190 nan 0.000 0.455 125 S N -0.149 115.587 115.700 0.060 0.000 2.387 125 S HA -0.102 4.326 4.470 -0.069 0.000 0.226 125 S C 1.699 176.386 174.600 0.145 0.000 1.026 125 S CA 1.589 59.835 58.200 0.078 0.000 0.972 125 S CB -0.327 62.895 63.200 0.036 0.000 0.814 125 S HN 0.506 nan 8.310 nan 0.000 0.477 126 L N 2.008 123.338 121.223 0.178 0.000 2.141 126 L HA -0.057 4.241 4.340 -0.069 0.000 0.209 126 L C 1.782 178.841 176.870 0.315 0.000 1.094 126 L CA 1.674 56.677 54.840 0.271 0.000 0.763 126 L CB -0.569 41.697 42.059 0.344 0.000 0.908 126 L HN 0.152 nan 8.230 nan 0.000 0.437 127 D N -0.849 119.719 120.400 0.281 0.000 2.123 127 D HA -0.171 4.428 4.640 -0.069 0.000 0.200 127 D C 2.118 178.512 176.300 0.158 0.000 0.976 127 D CA 1.185 55.328 54.000 0.238 0.000 0.831 127 D CB 0.123 41.091 40.800 0.280 0.000 0.974 127 D HN 0.244 nan 8.370 nan 0.000 0.469 128 K N -0.707 119.780 120.400 0.145 0.000 2.063 128 K HA -0.147 4.132 4.320 -0.069 0.000 0.208 128 K C 2.061 178.729 176.600 0.112 0.000 1.048 128 K CA 1.105 57.453 56.287 0.103 0.000 0.928 128 K CB -0.355 32.199 32.500 0.089 0.000 0.713 128 K HN 0.213 nan 8.250 nan 0.000 0.442 129 F N 1.684 121.643 119.950 0.015 0.000 2.113 129 F HA -0.137 4.382 4.527 -0.013 0.000 0.297 129 F C 1.733 177.513 175.800 -0.032 0.000 1.103 129 F CA 1.277 59.267 58.000 -0.015 0.000 1.248 129 F CB -0.257 38.732 39.000 -0.019 0.000 0.999 129 F HN -0.124 nan 8.300 nan 0.000 0.475 130 L N -0.312 120.865 121.223 -0.078 0.000 2.131 130 L HA -0.201 4.097 4.340 -0.069 0.000 0.210 130 L C 2.450 179.195 176.870 -0.209 0.000 1.092 130 L CA 1.282 55.980 54.840 -0.236 0.000 0.759 130 L CB -0.778 41.276 42.059 -0.008 0.000 0.903 130 L HN 0.140 nan 8.230 nan 0.000 0.435 131 S N -0.102 115.537 115.700 -0.101 0.000 2.383 131 S HA -0.086 4.342 4.470 -0.069 0.000 0.227 131 S C 2.049 176.569 174.600 -0.132 0.000 1.026 131 S CA 1.066 59.219 58.200 -0.078 0.000 0.981 131 S CB -0.434 62.754 63.200 -0.021 0.000 0.818 131 S HN 0.598 nan 8.310 nan 0.000 0.472 132 G N 1.393 110.091 108.800 -0.171 0.000 2.422 132 G HA2 -0.137 3.782 3.960 -0.069 0.000 0.218 132 G HA3 -0.137 3.782 3.960 -0.069 0.000 0.218 132 G C 1.419 176.148 174.900 -0.284 0.000 1.146 132 G CA 0.816 45.803 45.100 -0.188 0.000 0.769 132 G HN 0.413 nan 8.290 nan 0.000 0.547 133 V N 1.494 121.139 119.914 -0.448 0.000 2.295 133 V HA -0.147 3.931 4.120 -0.069 0.000 0.246 133 V C 3.321 179.165 176.094 -0.417 0.000 1.049 133 V CA 2.056 64.060 62.300 -0.492 0.000 1.024 133 V CB -0.819 30.618 31.823 -0.644 0.000 0.648 133 V HN 0.469 nan 8.190 nan 0.000 0.447 134 A N -0.312 122.303 122.820 -0.342 0.000 1.902 134 A HA -0.196 4.082 4.320 -0.069 0.000 0.217 134 A C 2.154 179.634 177.584 -0.174 0.000 1.181 134 A CA 2.074 53.934 52.037 -0.296 0.000 0.623 134 A CB -0.575 18.394 19.000 -0.052 0.000 0.818 134 A HN 0.452 nan 8.150 nan 0.000 0.443 135 L N -0.389 120.759 121.223 -0.125 0.000 2.093 135 L HA -0.005 4.294 4.340 -0.069 0.000 0.208 135 L C 2.613 179.434 176.870 -0.082 0.000 1.085 135 L CA 2.028 56.825 54.840 -0.072 0.000 0.755 135 L CB -0.680 41.343 42.059 -0.061 0.000 0.904 135 L HN 0.332 nan 8.230 nan 0.000 0.435 136 A N -0.726 122.008 122.820 -0.142 0.000 1.930 136 A HA -0.110 4.169 4.320 -0.069 0.000 0.217 136 A C 2.213 179.715 177.584 -0.136 0.000 1.175 136 A CA 1.673 53.631 52.037 -0.131 0.000 0.627 136 A CB -0.782 18.120 19.000 -0.165 0.000 0.815 136 A HN 0.477 nan 8.150 nan 0.000 0.443 137 L N -0.805 120.269 121.223 -0.248 0.000 2.201 137 L HA -0.124 4.174 4.340 -0.069 0.000 0.212 137 L C 2.830 179.759 176.870 0.098 0.000 1.105 137 L CA 0.803 55.500 54.840 -0.239 0.000 0.775 137 L CB -0.342 41.259 42.059 -0.763 0.000 0.913 137 L HN 0.418 nan 8.230 nan 0.000 0.440 138 A N -0.406 122.478 122.820 0.106 0.000 2.168 138 A HA -0.170 4.109 4.320 -0.069 0.000 0.215 138 A C 2.092 179.850 177.584 0.290 0.000 1.152 138 A CA 1.124 53.302 52.037 0.236 0.000 0.716 138 A CB -0.271 18.758 19.000 0.049 0.000 0.794 138 A HN 0.368 nan 8.150 nan 0.000 0.465 139 E N 0.863 121.144 120.200 0.135 0.000 2.070 139 E HA -0.199 4.109 4.350 -0.069 0.000 0.197 139 E C 1.708 178.366 176.600 0.097 0.000 1.004 139 E CA 1.466 57.915 56.400 0.082 0.000 0.805 139 E CB -0.131 29.579 29.700 0.016 0.000 0.744 139 E HN 0.390 nan 8.360 nan 0.000 0.451 140 R N -0.438 120.089 120.500 0.046 0.000 2.320 140 R HA 0.020 4.318 4.340 -0.069 0.000 0.211 140 R C 1.287 177.590 176.300 0.006 0.000 0.931 140 R CA 0.203 56.282 56.100 -0.036 0.000 1.071 140 R CB -0.283 29.842 30.300 -0.292 0.000 1.025 140 R HN 0.385 nan 8.270 nan 0.000 0.495 141 Y N 0.903 121.224 120.300 0.034 0.000 2.243 141 Y HA -0.054 4.457 4.550 -0.065 0.000 0.293 141 Y C 1.442 177.397 175.900 0.092 0.000 1.124 141 Y CA 0.991 59.135 58.100 0.073 0.000 1.159 141 Y CB 0.361 38.852 38.460 0.052 0.000 1.008 141 Y HN 0.029 nan 8.280 nan 0.000 0.527 142 R N 0.000 120.637 120.500 0.229 0.000 2.786 142 R HA 0.000 4.298 4.340 -0.069 0.000 0.208 142 R CA 0.000 56.188 56.100 0.147 0.000 0.921 142 R CB 0.000 30.376 30.300 0.127 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535