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 2p97_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXKSLHRPDL YSWSTFNPAR NIDFNGFAWI RPEGNILIDP VALSNHDWKH DATA SEQUENCE LESLGGVVWI VLTNSDHVRS AKEIADQTYT KIAGPVAEKE NFPIYCDRWL DATA SEQUENCE SDGDELVPGL KVXELQGSKT PGELALLLEE TTLITGDLVR AYRAGGLEIL DATA SEQUENCE PDEKLXNKQK VVASVRRLAA LEKVEAVLVG DGWSVFRDGR DRLKELVATL DATA SEQUENCE A 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 175.092 174.900 0.319 0.000 0.946 0 G CA 0.000 45.254 45.100 0.256 0.000 0.502 3 S N 2.027 117.567 115.700 -0.267 0.000 2.585 3 S HA 0.444 4.913 4.470 -0.002 0.000 0.273 3 S C 0.589 175.038 174.600 -0.251 0.000 1.339 3 S CA -0.671 57.154 58.200 -0.625 0.000 1.028 3 S CB 0.673 63.500 63.200 -0.621 0.000 0.906 3 S HN 0.507 nan 8.310 nan 0.000 0.528 4 L N 0.580 121.675 121.223 -0.212 0.000 2.694 4 L HA 0.335 4.674 4.340 -0.002 0.000 0.198 4 L C 2.263 179.019 176.870 -0.189 0.000 1.903 4 L CA -0.795 53.968 54.840 -0.128 0.000 2.945 4 L CB -0.480 41.686 42.059 0.178 0.000 2.882 4 L HN 0.910 nan 8.230 nan 0.000 0.702 5 H N 0.810 119.768 119.070 -0.186 0.000 2.548 5 H HA 0.099 4.655 4.556 -0.001 0.000 0.268 5 H C -0.078 175.214 175.328 -0.059 0.000 0.975 5 H CA -0.054 55.920 56.048 -0.123 0.000 1.195 5 H CB -0.044 29.722 29.762 0.008 0.000 1.397 5 H HN 0.390 nan 8.280 nan 0.000 0.572 6 R N 0.481 120.709 120.500 -0.454 0.000 2.673 6 R HA 0.358 4.697 4.340 -0.002 0.000 0.281 6 R C -2.621 173.557 176.300 -0.205 0.000 0.991 6 R CA -1.975 53.955 56.100 -0.285 0.000 0.896 6 R CB 1.494 31.605 30.300 -0.316 0.000 1.201 6 R HN -0.201 nan 8.270 nan 0.000 0.457 7 P HA -0.127 nan 4.420 nan 0.000 0.230 7 P C -0.122 177.162 177.300 -0.026 0.000 1.158 7 P CA 1.029 64.073 63.100 -0.092 0.000 0.769 7 P CB 0.149 31.835 31.700 -0.023 0.000 0.807 8 D N -1.060 119.382 120.400 0.071 0.000 2.340 8 D HA 0.062 4.701 4.640 -0.002 0.000 0.217 8 D C 0.332 176.862 176.300 0.384 0.000 1.081 8 D CA -0.142 54.018 54.000 0.265 0.000 0.842 8 D CB -0.348 40.633 40.800 0.301 0.000 0.934 8 D HN 0.201 nan 8.370 nan 0.000 0.511 9 L N 0.696 122.014 121.223 0.158 0.000 2.362 9 L HA 0.446 4.785 4.340 -0.002 0.000 0.275 9 L C -1.220 175.723 176.870 0.123 0.000 0.998 9 L CA -0.992 53.984 54.840 0.227 0.000 0.820 9 L CB 1.508 43.598 42.059 0.052 0.000 1.270 9 L HN -0.140 nan 8.230 nan 0.000 0.415 10 Y N 0.738 121.198 120.300 0.267 0.000 2.576 10 Y HA 0.575 5.123 4.550 -0.003 0.000 0.346 10 Y C 0.082 176.225 175.900 0.406 0.000 1.018 10 Y CA -0.717 57.546 58.100 0.271 0.000 1.050 10 Y CB 2.472 41.037 38.460 0.174 0.000 1.280 10 Y HN 0.417 nan 8.280 nan 0.000 0.474 11 S N 1.532 117.532 115.700 0.500 0.000 2.548 11 S HA 0.770 5.239 4.470 -0.002 0.000 0.286 11 S C -1.907 172.927 174.600 0.389 0.000 1.098 11 S CA -0.579 57.803 58.200 0.303 0.000 0.930 11 S CB 0.618 63.909 63.200 0.150 0.000 1.070 11 S HN 0.650 nan 8.310 nan 0.000 0.480 12 W N 1.811 123.082 121.300 -0.048 0.000 3.033 12 W HA 0.863 5.522 4.660 -0.001 0.000 0.336 12 W C -1.246 175.233 176.519 -0.067 0.000 1.173 12 W CA -0.742 56.601 57.345 -0.004 0.000 1.185 12 W CB 0.854 30.338 29.460 0.039 0.000 1.425 12 W HN 0.534 nan 8.180 nan 0.000 0.536 13 S N 0.781 116.440 115.700 -0.067 0.000 2.588 13 S HA 0.721 5.190 4.470 -0.002 0.000 0.275 13 S C -1.187 173.413 174.600 0.001 0.000 1.130 13 S CA -0.817 57.286 58.200 -0.162 0.000 0.855 13 S CB 2.125 65.251 63.200 -0.122 0.000 1.116 13 S HN 0.470 nan 8.310 nan 0.000 0.472 14 T N 2.090 116.661 114.554 0.028 0.000 2.829 14 T HA 0.521 4.870 4.350 -0.002 0.000 0.280 14 T C -0.854 173.932 174.700 0.142 0.000 0.999 14 T CA -0.380 61.810 62.100 0.150 0.000 0.983 14 T CB 0.638 69.634 68.868 0.213 0.000 0.968 14 T HN 0.426 nan 8.240 nan 0.000 0.446 15 F N 3.525 123.461 119.950 -0.023 0.000 2.429 15 F HA 0.410 4.936 4.527 -0.001 0.000 0.348 15 F C 0.506 176.185 175.800 -0.202 0.000 1.109 15 F CA -0.928 56.989 58.000 -0.138 0.000 1.232 15 F CB 0.553 39.509 39.000 -0.074 0.000 1.157 15 F HN 0.417 nan 8.300 nan 0.000 0.564 16 N N 7.633 125.594 118.700 -1.232 0.000 2.699 16 N HA 0.347 5.086 4.740 -0.002 0.000 0.232 16 N C -2.166 172.642 175.510 -1.171 0.000 1.027 16 N CA -2.643 49.707 53.050 -1.166 0.000 0.920 16 N CB 1.009 38.609 38.487 -1.479 0.000 1.148 16 N HN 0.239 nan 8.380 nan 0.000 0.509 17 P HA -0.052 nan 4.420 nan 0.000 0.228 17 P C 0.797 177.970 177.300 -0.212 0.000 1.151 17 P CA 0.587 63.436 63.100 -0.418 0.000 0.770 17 P CB 0.258 31.937 31.700 -0.036 0.000 0.786 18 A N 0.134 122.838 122.820 -0.194 0.000 1.930 18 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 18 A C 2.057 179.587 177.584 -0.089 0.000 1.175 18 A CA 1.218 53.200 52.037 -0.092 0.000 0.627 18 A CB -0.355 18.619 19.000 -0.043 0.000 0.815 18 A HN -0.008 nan 8.150 nan 0.000 0.443 19 R N -0.984 119.436 120.500 -0.134 0.000 2.572 19 R HA 0.122 4.461 4.340 -0.002 0.000 0.370 19 R C -0.593 175.700 176.300 -0.012 0.000 1.005 19 R CA -0.099 55.976 56.100 -0.041 0.000 1.146 19 R CB -0.171 30.189 30.300 0.099 0.000 1.390 19 R HN 0.533 nan 8.270 nan 0.000 0.553 20 N N 1.460 120.094 118.700 -0.110 0.000 2.725 20 N HA -0.199 4.540 4.740 -0.002 0.000 0.251 20 N C -0.038 175.518 175.510 0.076 0.000 1.031 20 N CA 1.462 54.549 53.050 0.061 0.000 0.720 20 N CB -1.486 37.117 38.487 0.194 0.000 0.930 20 N HN 0.523 nan 8.380 nan 0.000 0.543 21 I N -4.941 115.507 120.570 -0.204 0.000 3.279 21 I HA 0.606 4.775 4.170 -0.002 0.000 0.315 21 I C -0.666 175.157 176.117 -0.489 0.000 1.187 21 I CA -1.089 60.039 61.300 -0.287 0.000 0.953 21 I CB 1.887 39.714 38.000 -0.289 0.000 1.279 21 I HN -0.365 nan 8.210 nan 0.000 0.465 22 D N 1.367 121.469 120.400 -0.495 0.000 2.229 22 D HA 0.495 5.134 4.640 -0.002 0.000 0.249 22 D C -1.158 174.859 176.300 -0.473 0.000 1.027 22 D CA 0.137 53.870 54.000 -0.446 0.000 0.923 22 D CB 1.389 42.003 40.800 -0.310 0.000 1.174 22 D HN 0.259 nan 8.370 nan 0.000 0.443 23 F N 1.455 121.259 119.950 -0.243 0.000 2.411 23 F HA 0.313 4.839 4.527 -0.002 0.000 0.350 23 F C 0.784 176.363 175.800 -0.369 0.000 1.114 23 F CA -0.621 57.210 58.000 -0.282 0.000 1.135 23 F CB 0.580 39.421 39.000 -0.265 0.000 1.120 23 F HN -0.085 nan 8.300 nan 0.000 0.495 24 N N 1.753 120.292 118.700 -0.267 0.000 2.342 24 N HA 0.480 5.219 4.740 -0.002 0.000 0.293 24 N C -0.074 174.902 175.510 -0.889 0.000 1.026 24 N CA -0.522 52.177 53.050 -0.585 0.000 0.857 24 N CB 2.263 40.408 38.487 -0.570 0.000 1.256 24 N HN 0.755 nan 8.380 nan 0.000 0.484 25 G N 0.580 108.603 108.800 -1.296 0.000 2.412 25 G HA2 0.688 4.647 3.960 -0.002 0.000 0.318 25 G HA3 0.688 4.647 3.960 -0.002 0.000 0.318 25 G C -1.130 172.899 174.900 -1.452 0.000 1.146 25 G CA -0.280 43.925 45.100 -1.492 0.000 0.882 25 G HN 0.334 nan 8.290 nan 0.000 0.501 26 F N -0.037 119.810 119.950 -0.172 0.000 2.563 26 F HA 0.710 5.236 4.527 -0.002 0.000 0.316 26 F C 0.355 176.432 175.800 0.461 0.000 1.076 26 F CA -0.895 57.229 58.000 0.207 0.000 0.921 26 F CB 2.756 41.844 39.000 0.146 0.000 1.209 26 F HN 0.651 nan 8.300 nan 0.000 0.462 27 A N 1.840 125.071 122.820 0.686 0.000 2.359 27 A HA 0.588 4.907 4.320 -0.002 0.000 0.303 27 A C -2.283 175.620 177.584 0.532 0.000 1.066 27 A CA -0.498 51.856 52.037 0.528 0.000 0.730 27 A CB 0.738 19.943 19.000 0.342 0.000 1.211 27 A HN 0.747 nan 8.150 nan 0.000 0.439 28 W N 5.590 127.032 121.300 0.237 0.000 2.294 28 W HA 0.572 5.231 4.660 -0.002 0.000 0.314 28 W C -1.281 175.319 176.519 0.136 0.000 1.044 28 W CA -1.621 55.833 57.345 0.182 0.000 1.284 28 W CB 0.687 30.232 29.460 0.141 0.000 1.231 28 W HN 0.430 nan 8.180 nan 0.000 0.419 29 I N 7.641 128.344 120.570 0.222 0.000 2.352 29 I HA 0.365 4.534 4.170 -0.002 0.000 0.290 29 I C 0.172 176.168 176.117 -0.202 0.000 1.036 29 I CA -0.611 60.684 61.300 -0.009 0.000 1.336 29 I CB 0.430 38.474 38.000 0.074 0.000 1.407 29 I HN 0.394 nan 8.210 nan 0.000 0.497 30 R N 6.517 126.833 120.500 -0.307 0.000 2.651 30 R HA 0.372 4.711 4.340 -0.002 0.000 0.278 30 R C -1.943 174.232 176.300 -0.208 0.000 1.010 30 R CA -1.342 54.533 56.100 -0.376 0.000 0.896 30 R CB 1.773 31.671 30.300 -0.671 0.000 1.211 30 R HN 0.196 nan 8.270 nan 0.000 0.456 31 P HA -0.166 nan 4.420 nan 0.000 0.216 31 P C 0.116 177.364 177.300 -0.087 0.000 1.150 31 P CA 1.325 64.370 63.100 -0.091 0.000 0.843 31 P CB 0.376 32.039 31.700 -0.062 0.000 0.787 32 E N -1.094 119.041 120.200 -0.108 0.000 2.502 32 E HA 0.339 4.688 4.350 -0.002 0.000 0.194 32 E C 0.737 177.301 176.600 -0.060 0.000 1.062 32 E CA 0.436 56.792 56.400 -0.074 0.000 0.867 32 E CB -0.255 29.404 29.700 -0.068 0.000 0.888 32 E HN 0.207 nan 8.360 nan 0.000 0.510 33 G N 0.769 109.515 108.800 -0.090 0.000 2.621 33 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.355 33 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.355 33 G C -1.222 173.639 174.900 -0.065 0.000 1.509 33 G CA -1.178 43.893 45.100 -0.048 0.000 1.000 33 G HN -0.055 nan 8.290 nan 0.000 0.646 34 N N 0.461 119.132 118.700 -0.048 0.000 2.508 34 N HA 0.467 5.206 4.740 -0.002 0.000 0.264 34 N C 0.290 175.861 175.510 0.102 0.000 1.216 34 N CA 0.127 53.162 53.050 -0.025 0.000 0.943 34 N CB 1.166 39.635 38.487 -0.029 0.000 1.113 34 N HN 0.522 nan 8.380 nan 0.000 0.447 35 I N 2.049 122.721 120.570 0.170 0.000 2.418 35 I HA 0.298 4.467 4.170 -0.002 0.000 0.287 35 I C -0.240 176.079 176.117 0.338 0.000 1.008 35 I CA -0.613 60.866 61.300 0.298 0.000 1.104 35 I CB 1.258 39.466 38.000 0.347 0.000 1.264 35 I HN 0.128 nan 8.210 nan 0.000 0.438 36 L N 6.824 128.245 121.223 0.330 0.000 2.334 36 L HA 0.631 4.970 4.340 -0.002 0.000 0.275 36 L C -0.515 176.560 176.870 0.342 0.000 1.036 36 L CA -0.765 54.301 54.840 0.377 0.000 0.807 36 L CB 1.871 44.163 42.059 0.388 0.000 1.231 36 L HN 0.459 nan 8.230 nan 0.000 0.438 37 I N 1.473 122.253 120.570 0.351 0.000 2.466 37 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 37 I C -0.777 175.470 176.117 0.217 0.000 1.026 37 I CA -0.608 60.864 61.300 0.286 0.000 1.078 37 I CB 1.864 40.050 38.000 0.310 0.000 1.249 37 I HN 0.570 nan 8.210 nan 0.000 0.429 38 D N 4.692 125.199 120.400 0.179 0.000 2.704 38 D HA -0.129 4.510 4.640 -0.002 0.000 0.232 38 D C -2.272 173.987 176.300 -0.068 0.000 1.183 38 D CA 0.464 54.516 54.000 0.088 0.000 0.647 38 D CB -0.837 40.042 40.800 0.132 0.000 1.013 38 D HN 0.273 nan 8.370 nan 0.000 0.415 39 P HA 0.088 nan 4.420 nan 0.000 0.276 39 P C 0.550 177.852 177.300 0.004 0.000 1.253 39 P CA -0.422 62.720 63.100 0.070 0.000 0.766 39 P CB 1.186 33.130 31.700 0.407 0.000 0.845 40 V N 1.640 121.437 119.914 -0.196 0.000 3.441 40 V HA 0.655 4.774 4.120 -0.002 0.000 0.300 40 V C 0.565 176.821 176.094 0.270 0.000 1.062 40 V CA -0.982 61.266 62.300 -0.087 0.000 1.064 40 V CB -0.372 31.305 31.823 -0.244 0.000 1.197 40 V HN 0.641 nan 8.190 nan 0.000 0.451 41 A N 1.276 124.214 122.820 0.196 0.000 2.531 41 A HA 0.464 4.783 4.320 -0.002 0.000 0.236 41 A C -0.126 177.685 177.584 0.378 0.000 1.062 41 A CA -0.082 52.094 52.037 0.231 0.000 0.760 41 A CB -0.659 18.418 19.000 0.128 0.000 0.995 41 A HN 0.862 nan 8.150 nan 0.000 0.501 42 L N 2.914 124.268 121.223 0.218 0.000 2.287 42 L HA 0.321 4.660 4.340 -0.002 0.000 0.287 42 L C 0.950 177.876 176.870 0.093 0.000 1.022 42 L CA -0.440 54.457 54.840 0.095 0.000 0.814 42 L CB 1.612 43.665 42.059 -0.010 0.000 1.217 42 L HN 0.938 nan 8.230 nan 0.000 0.420 43 S N 1.589 117.358 115.700 0.115 0.000 2.596 43 S HA 0.101 4.570 4.470 -0.002 0.000 0.260 43 S C 0.941 175.622 174.600 0.135 0.000 1.336 43 S CA -0.502 57.769 58.200 0.119 0.000 0.993 43 S CB 0.724 64.008 63.200 0.140 0.000 0.923 43 S HN 0.615 nan 8.310 nan 0.000 0.567 44 N N 0.784 119.562 118.700 0.130 0.000 2.104 44 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 44 N C 1.566 177.174 175.510 0.163 0.000 1.024 44 N CA 1.904 55.047 53.050 0.155 0.000 0.853 44 N CB -1.016 37.542 38.487 0.117 0.000 1.008 44 N HN 0.930 nan 8.380 nan 0.000 0.424 45 H N 0.373 119.481 119.070 0.065 0.000 2.353 45 H HA -0.046 4.509 4.556 -0.003 0.000 0.300 45 H C 1.023 176.371 175.328 0.034 0.000 1.090 45 H CA 1.753 57.822 56.048 0.036 0.000 1.327 45 H CB 0.036 29.814 29.762 0.026 0.000 1.383 45 H HN 0.107 nan 8.280 nan 0.000 0.508 46 D N 0.041 120.506 120.400 0.108 0.000 2.117 46 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 46 D C 2.062 178.293 176.300 -0.114 0.000 0.982 46 D CA 0.990 54.980 54.000 -0.017 0.000 0.828 46 D CB -0.725 40.031 40.800 -0.074 0.000 0.967 46 D HN 0.605 nan 8.370 nan 0.000 0.464 47 W N 1.875 123.065 121.300 -0.184 0.000 2.358 47 W HA -0.172 4.488 4.660 0.000 0.000 0.303 47 W C 1.405 177.823 176.519 -0.168 0.000 1.208 47 W CA 0.728 57.961 57.345 -0.188 0.000 1.274 47 W CB 0.124 29.504 29.460 -0.134 0.000 1.138 47 W HN -0.135 nan 8.180 nan 0.000 0.515 48 K N -0.142 120.041 120.400 -0.361 0.000 2.097 48 K HA -0.230 4.089 4.320 -0.002 0.000 0.206 48 K C 1.860 178.203 176.600 -0.429 0.000 1.049 48 K CA 1.816 57.834 56.287 -0.448 0.000 0.933 48 K CB -1.254 31.094 32.500 -0.255 0.000 0.717 48 K HN 0.511 nan 8.250 nan 0.000 0.442 49 H N 0.024 118.784 119.070 -0.517 0.000 2.321 49 H HA -0.106 4.450 4.556 0.000 0.000 0.300 49 H C 2.113 177.155 175.328 -0.476 0.000 1.087 49 H CA 1.161 56.936 56.048 -0.454 0.000 1.319 49 H CB 0.141 29.655 29.762 -0.413 0.000 1.379 49 H HN 0.000 nan 8.280 nan 0.000 0.501 50 L N 1.276 122.208 121.223 -0.484 0.000 2.046 50 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 50 L C 2.138 178.634 176.870 -0.623 0.000 1.077 50 L CA 1.649 56.143 54.840 -0.577 0.000 0.747 50 L CB -0.495 41.258 42.059 -0.510 0.000 0.896 50 L HN 0.284 nan 8.230 nan 0.000 0.432 51 E N -0.277 119.377 120.200 -0.910 0.000 2.110 51 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 51 E C 2.350 178.696 176.600 -0.423 0.000 0.988 51 E CA 1.437 57.365 56.400 -0.787 0.000 0.804 51 E CB -0.441 28.676 29.700 -0.971 0.000 0.745 51 E HN 0.738 nan 8.360 nan 0.000 0.458 52 S N 0.375 115.868 115.700 -0.346 0.000 2.447 52 S HA -0.061 4.408 4.470 -0.002 0.000 0.233 52 S C 1.964 176.464 174.600 -0.167 0.000 1.006 52 S CA 0.565 58.641 58.200 -0.207 0.000 0.957 52 S CB -0.330 62.778 63.200 -0.154 0.000 0.773 52 S HN 0.190 nan 8.310 nan 0.000 0.507 53 L N 0.722 121.816 121.223 -0.215 0.000 2.591 53 L HA 0.362 4.701 4.340 -0.002 0.000 0.228 53 L C 1.791 178.555 176.870 -0.177 0.000 1.133 53 L CA 0.407 55.129 54.840 -0.197 0.000 0.880 53 L CB -0.204 41.673 42.059 -0.302 0.000 1.033 53 L HN 0.629 nan 8.230 nan 0.000 0.450 54 G N -1.120 107.566 108.800 -0.189 0.000 2.192 54 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.193 54 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.193 54 G C 0.625 175.439 174.900 -0.143 0.000 0.999 54 G CA -0.312 44.702 45.100 -0.144 0.000 0.659 54 G HN 0.708 nan 8.290 nan 0.000 0.503 55 G N -1.805 106.863 108.800 -0.220 0.000 2.542 55 G HA2 0.191 4.150 3.960 -0.002 0.000 0.235 55 G HA3 0.191 4.150 3.960 -0.002 0.000 0.235 55 G C -0.215 174.659 174.900 -0.043 0.000 1.286 55 G CA 0.339 45.344 45.100 -0.158 0.000 0.904 55 G HN 1.655 nan 8.290 nan 0.000 0.577 56 V N -0.192 119.757 119.914 0.058 0.000 2.569 56 V HA 0.544 4.663 4.120 -0.002 0.000 0.301 56 V C 0.849 176.972 176.094 0.049 0.000 1.044 56 V CA -0.050 62.298 62.300 0.081 0.000 0.874 56 V CB 1.348 33.256 31.823 0.141 0.000 1.002 56 V HN 1.035 nan 8.190 nan 0.000 0.424 57 V N 2.278 122.211 119.914 0.032 0.000 3.085 57 V HA 0.268 4.387 4.120 -0.002 0.000 0.245 57 V C -0.063 175.897 176.094 -0.223 0.000 1.114 57 V CA 0.801 63.055 62.300 -0.078 0.000 1.108 57 V CB 0.438 32.226 31.823 -0.058 0.000 0.798 57 V HN 0.797 nan 8.190 nan 0.000 0.471 58 W N -0.953 120.379 121.300 0.053 0.000 3.022 58 W HA 0.699 5.358 4.660 -0.002 0.000 0.335 58 W C -0.973 175.599 176.519 0.089 0.000 1.133 58 W CA -0.443 56.937 57.345 0.059 0.000 1.219 58 W CB 1.746 31.239 29.460 0.055 0.000 1.409 58 W HN -0.171 nan 8.180 nan 0.000 0.507 59 I N 3.258 124.064 120.570 0.393 0.000 2.406 59 I HA 0.382 4.552 4.170 -0.002 0.000 0.290 59 I C -0.634 175.654 176.117 0.285 0.000 0.999 59 I CA -1.123 60.356 61.300 0.299 0.000 1.124 59 I CB 1.353 39.487 38.000 0.223 0.000 1.289 59 I HN -0.056 nan 8.210 nan 0.000 0.441 60 V N 7.406 127.456 119.914 0.226 0.000 2.398 60 V HA 0.431 4.550 4.120 -0.002 0.000 0.286 60 V C -0.065 176.126 176.094 0.161 0.000 1.026 60 V CA -0.533 61.852 62.300 0.142 0.000 0.868 60 V CB 1.704 33.581 31.823 0.089 0.000 0.982 60 V HN 0.461 nan 8.190 nan 0.000 0.443 61 L N 4.471 125.784 121.223 0.151 0.000 2.305 61 L HA 0.371 4.710 4.340 -0.002 0.000 0.284 61 L C 1.507 178.493 176.870 0.193 0.000 1.013 61 L CA -0.385 54.585 54.840 0.217 0.000 0.819 61 L CB 1.973 44.233 42.059 0.336 0.000 1.227 61 L HN 0.852 nan 8.230 nan 0.000 0.417 62 T N -0.510 114.153 114.554 0.183 0.000 2.951 62 T HA -0.017 4.332 4.350 -0.002 0.000 0.268 62 T C 0.494 175.266 174.700 0.121 0.000 1.073 62 T CA 0.915 63.087 62.100 0.120 0.000 1.134 62 T CB -0.335 68.586 68.868 0.089 0.000 0.884 62 T HN 0.784 nan 8.240 nan 0.000 0.479 63 N N -0.705 118.099 118.700 0.174 0.000 3.127 63 N HA 0.308 5.047 4.740 -0.002 0.000 0.239 63 N C 0.696 176.344 175.510 0.229 0.000 1.407 63 N CA -0.177 52.988 53.050 0.191 0.000 0.891 63 N CB 0.845 39.342 38.487 0.017 0.000 1.447 63 N HN -0.071 nan 8.380 nan 0.000 0.507 64 S N -0.922 114.877 115.700 0.167 0.000 2.400 64 S HA -0.199 4.270 4.470 -0.002 0.000 0.232 64 S C 0.655 175.170 174.600 -0.141 0.000 1.025 64 S CA 1.349 59.416 58.200 -0.223 0.000 0.993 64 S CB -0.524 62.503 63.200 -0.287 0.000 0.808 64 S HN 0.641 nan 8.310 nan 0.000 0.478 65 D N 0.893 121.266 120.400 -0.046 0.000 2.347 65 D HA -0.010 4.629 4.640 -0.002 0.000 0.215 65 D C 0.863 177.251 176.300 0.147 0.000 0.976 65 D CA 0.769 54.767 54.000 -0.002 0.000 0.884 65 D CB -0.307 40.485 40.800 -0.012 0.000 0.915 65 D HN 0.681 nan 8.370 nan 0.000 0.526 66 H N -0.143 118.907 119.070 -0.033 0.000 2.505 66 H HA 0.124 4.679 4.556 -0.001 0.000 0.289 66 H C 1.879 177.199 175.328 -0.013 0.000 1.052 66 H CA -0.439 55.591 56.048 -0.029 0.000 1.156 66 H CB 1.061 30.833 29.762 0.016 0.000 1.507 66 H HN -0.119 nan 8.280 nan 0.000 0.548 67 V N 0.886 120.837 119.914 0.062 0.000 2.324 67 V HA -0.340 3.779 4.120 -0.002 0.000 0.250 67 V C 1.385 177.482 176.094 0.005 0.000 1.060 67 V CA 1.878 64.194 62.300 0.026 0.000 1.042 67 V CB -0.274 31.507 31.823 -0.070 0.000 0.650 67 V HN 0.626 nan 8.190 nan 0.000 0.450 68 R N -0.766 119.702 120.500 -0.054 0.000 3.793 68 R HA -0.260 4.079 4.340 -0.002 0.000 0.464 68 R C 1.449 177.724 176.300 -0.043 0.000 0.241 68 R CA 1.893 57.935 56.100 -0.097 0.000 1.464 68 R CB -1.989 28.220 30.300 -0.151 0.000 0.954 68 R HN 0.468 nan 8.270 nan 0.000 0.583 69 S N 0.347 116.044 115.700 -0.005 0.000 2.614 69 S HA 0.287 4.756 4.470 -0.002 0.000 0.230 69 S C 1.134 175.760 174.600 0.044 0.000 0.952 69 S CA 0.271 58.485 58.200 0.024 0.000 0.949 69 S CB 0.878 64.113 63.200 0.059 0.000 0.786 69 S HN 0.582 nan 8.310 nan 0.000 0.478 70 A N 2.263 125.118 122.820 0.058 0.000 1.948 70 A HA -0.197 4.123 4.320 -0.002 0.000 0.220 70 A C 2.082 179.696 177.584 0.049 0.000 1.177 70 A CA 1.878 53.961 52.037 0.078 0.000 0.636 70 A CB -0.432 18.634 19.000 0.111 0.000 0.815 70 A HN 0.360 nan 8.150 nan 0.000 0.449 71 K N 0.051 120.470 120.400 0.033 0.000 2.026 71 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 71 K C 1.729 178.318 176.600 -0.018 0.000 1.048 71 K CA 1.979 58.276 56.287 0.017 0.000 0.929 71 K CB -0.330 32.177 32.500 0.013 0.000 0.713 71 K HN 0.428 nan 8.250 nan 0.000 0.439 72 E N 0.195 120.377 120.200 -0.030 0.000 2.077 72 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 72 E C 1.974 178.505 176.600 -0.115 0.000 0.989 72 E CA 1.443 57.802 56.400 -0.068 0.000 0.800 72 E CB -0.194 29.471 29.700 -0.059 0.000 0.746 72 E HN 0.374 nan 8.360 nan 0.000 0.452 73 I N 0.458 120.976 120.570 -0.086 0.000 2.252 73 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 73 I C 2.288 178.331 176.117 -0.124 0.000 1.102 73 I CA 0.992 62.214 61.300 -0.129 0.000 1.385 73 I CB -0.358 37.628 38.000 -0.024 0.000 1.064 73 I HN 0.076 nan 8.210 nan 0.000 0.414 74 A N 0.631 123.418 122.820 -0.055 0.000 1.908 74 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 74 A C 1.915 179.446 177.584 -0.088 0.000 1.181 74 A CA 2.098 54.109 52.037 -0.043 0.000 0.627 74 A CB -0.615 18.392 19.000 0.011 0.000 0.818 74 A HN 0.350 nan 8.150 nan 0.000 0.445 75 D N -0.528 119.813 120.400 -0.098 0.000 2.263 75 D HA -0.086 4.553 4.640 -0.002 0.000 0.208 75 D C 1.521 177.712 176.300 -0.183 0.000 0.971 75 D CA 0.929 54.859 54.000 -0.117 0.000 0.867 75 D CB -0.067 40.675 40.800 -0.098 0.000 0.929 75 D HN 0.422 nan 8.370 nan 0.000 0.492 76 Q N -0.284 119.363 119.800 -0.256 0.000 2.247 76 Q HA 0.116 4.455 4.340 -0.002 0.000 0.211 76 Q C 0.708 176.468 176.000 -0.399 0.000 0.861 76 Q CA 0.214 55.804 55.803 -0.355 0.000 0.949 76 Q CB 1.124 29.556 28.738 -0.510 0.000 1.115 76 Q HN 0.375 nan 8.270 nan 0.000 0.507 77 T N -4.018 110.329 114.554 -0.346 0.000 2.778 77 T HA 0.456 4.806 4.350 -0.002 0.000 0.293 77 T C -0.384 174.098 174.700 -0.364 0.000 1.144 77 T CA -0.634 61.260 62.100 -0.343 0.000 1.010 77 T CB 0.486 69.277 68.868 -0.128 0.000 1.325 77 T HN -0.062 nan 8.240 nan 0.000 0.515 78 Y N 0.146 120.425 120.300 -0.035 0.000 2.683 78 Y HA 0.435 4.984 4.550 -0.002 0.000 0.297 78 Y C 1.590 177.429 175.900 -0.102 0.000 1.147 78 Y CA -0.823 57.238 58.100 -0.065 0.000 1.274 78 Y CB -0.350 38.071 38.460 -0.065 0.000 1.143 78 Y HN 0.744 nan 8.280 nan 0.000 0.527 79 T N 1.500 116.060 114.554 0.010 0.000 2.932 79 T HA 0.133 4.482 4.350 -0.002 0.000 0.312 79 T C 0.323 174.948 174.700 -0.125 0.000 1.071 79 T CA -0.179 61.883 62.100 -0.063 0.000 1.128 79 T CB 0.396 69.262 68.868 -0.004 0.000 0.984 79 T HN 0.264 nan 8.240 nan 0.000 0.549 80 K N 3.154 123.353 120.400 -0.336 0.000 2.090 80 K HA 0.595 4.915 4.320 -0.002 0.000 0.249 80 K C -0.414 176.134 176.600 -0.086 0.000 0.995 80 K CA -0.683 55.374 56.287 -0.384 0.000 0.914 80 K CB 1.116 32.998 32.500 -1.031 0.000 1.057 80 K HN 0.525 nan 8.250 nan 0.000 0.462 81 I N 1.178 121.787 120.570 0.064 0.000 2.498 81 I HA 0.376 4.545 4.170 -0.002 0.000 0.290 81 I C -0.777 175.422 176.117 0.137 0.000 1.032 81 I CA -0.899 60.498 61.300 0.162 0.000 1.073 81 I CB 2.065 40.108 38.000 0.072 0.000 1.251 81 I HN 0.598 nan 8.210 nan 0.000 0.426 82 A N 4.226 127.124 122.820 0.130 0.000 2.331 82 A HA 0.923 5.242 4.320 -0.002 0.000 0.320 82 A C -0.220 177.236 177.584 -0.214 0.000 1.138 82 A CA -0.423 51.542 52.037 -0.121 0.000 0.790 82 A CB 1.534 20.422 19.000 -0.187 0.000 1.206 82 A HN 0.860 nan 8.150 nan 0.000 0.470 83 G N 0.798 109.341 108.800 -0.427 0.000 2.818 83 G HA2 0.786 4.745 3.960 -0.002 0.000 0.286 83 G HA3 0.786 4.745 3.960 -0.002 0.000 0.286 83 G C -3.270 171.592 174.900 -0.063 0.000 1.364 83 G CA -1.704 43.188 45.100 -0.347 0.000 0.938 83 G HN 0.465 nan 8.290 nan 0.000 0.490 84 P HA 0.132 nan 4.420 nan 0.000 0.276 84 P C 1.073 178.465 177.300 0.155 0.000 1.243 84 P CA -0.224 62.934 63.100 0.097 0.000 0.768 84 P CB 1.795 33.551 31.700 0.092 0.000 0.856 85 V N 4.068 124.057 119.914 0.125 0.000 2.469 85 V HA -0.288 3.831 4.120 -0.002 0.000 0.251 85 V C 2.202 178.205 176.094 -0.152 0.000 1.064 85 V CA 2.728 65.027 62.300 -0.002 0.000 1.066 85 V CB -1.168 30.667 31.823 0.020 0.000 0.667 85 V HN 0.637 nan 8.190 nan 0.000 0.461 86 A N -0.906 121.875 122.820 -0.065 0.000 2.070 86 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 86 A C 1.850 179.389 177.584 -0.075 0.000 1.159 86 A CA 1.623 53.620 52.037 -0.066 0.000 0.656 86 A CB -0.315 18.673 19.000 -0.020 0.000 0.800 86 A HN 0.734 nan 8.150 nan 0.000 0.453 87 E N -0.685 119.476 120.200 -0.064 0.000 2.558 87 E HA 0.008 4.357 4.350 -0.002 0.000 0.205 87 E C 1.184 177.675 176.600 -0.181 0.000 1.006 87 E CA 0.170 56.577 56.400 0.013 0.000 0.961 87 E CB 0.232 30.112 29.700 0.299 0.000 1.044 87 E HN 0.833 nan 8.360 nan 0.000 0.465 88 K N 0.881 120.903 120.400 -0.630 0.000 2.209 88 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 88 K C 1.297 177.526 176.600 -0.618 0.000 1.048 88 K CA 1.066 56.534 56.287 -1.364 0.000 0.940 88 K CB 0.177 31.497 32.500 -1.967 0.000 0.729 88 K HN -0.080 nan 8.250 nan 0.000 0.451 89 E N 0.383 120.399 120.200 -0.307 0.000 2.435 89 E HA -0.066 4.283 4.350 -0.002 0.000 0.195 89 E C 0.374 176.960 176.600 -0.024 0.000 1.029 89 E CA 0.998 57.314 56.400 -0.141 0.000 0.865 89 E CB 0.147 29.781 29.700 -0.110 0.000 0.833 89 E HN 0.671 nan 8.360 nan 0.000 0.510 90 N N 0.485 119.205 118.700 0.033 0.000 2.622 90 N HA 0.143 4.882 4.740 -0.002 0.000 0.293 90 N C -0.884 174.725 175.510 0.166 0.000 1.788 90 N CA -0.404 52.697 53.050 0.085 0.000 0.860 90 N CB -0.414 38.098 38.487 0.041 0.000 1.388 90 N HN -0.102 nan 8.380 nan 0.000 0.496 91 F N 1.063 121.064 119.950 0.084 0.000 2.375 91 F HA 0.555 5.081 4.527 -0.002 0.000 0.333 91 F C -1.321 174.561 175.800 0.137 0.000 1.104 91 F CA -1.709 56.384 58.000 0.154 0.000 1.149 91 F CB 2.068 41.276 39.000 0.348 0.000 1.190 91 F HN 0.085 nan 8.300 nan 0.000 0.533 92 P HA 0.085 nan 4.420 nan 0.000 0.237 92 P C -0.791 176.515 177.300 0.011 0.000 1.178 92 P CA 0.992 64.002 63.100 -0.150 0.000 0.766 92 P CB -0.178 31.360 31.700 -0.270 0.000 0.876 93 I N -7.287 113.392 120.570 0.180 0.000 3.102 93 I HA 0.421 4.590 4.170 -0.002 0.000 0.310 93 I C -0.923 175.424 176.117 0.382 0.000 1.246 93 I CA -1.951 59.504 61.300 0.258 0.000 0.979 93 I CB 1.625 39.748 38.000 0.206 0.000 1.267 93 I HN -0.356 nan 8.210 nan 0.000 0.451 94 Y N 3.163 123.572 120.300 0.182 0.000 2.620 94 Y HA 0.376 4.925 4.550 -0.002 0.000 0.330 94 Y C -0.518 175.408 175.900 0.043 0.000 1.186 94 Y CA 0.238 58.423 58.100 0.142 0.000 1.467 94 Y CB 0.617 39.128 38.460 0.085 0.000 1.262 94 Y HN 0.692 nan 8.280 nan 0.000 0.550 95 C N 7.205 126.071 119.300 -0.724 0.000 2.417 95 C HA 0.209 4.668 4.460 -0.002 0.000 0.324 95 C C 1.016 175.369 174.990 -1.062 0.000 1.240 95 C CA -0.879 57.616 59.018 -0.872 0.000 1.632 95 C CB 1.231 28.099 27.740 -1.453 0.000 2.241 95 C HN 0.877 nan 8.230 nan 0.000 0.499 96 D N 0.602 120.687 120.400 -0.525 0.000 2.317 96 D HA -0.007 4.632 4.640 -0.002 0.000 0.211 96 D C 0.694 176.860 176.300 -0.222 0.000 0.966 96 D CA 1.007 54.860 54.000 -0.245 0.000 0.876 96 D CB 0.443 41.228 40.800 -0.026 0.000 0.927 96 D HN 0.430 nan 8.370 nan 0.000 0.519 97 R N -0.423 119.844 120.500 -0.389 0.000 2.584 97 R HA 0.257 4.596 4.340 -0.002 0.000 0.276 97 R C -2.291 173.634 176.300 -0.625 0.000 1.046 97 R CA -0.499 55.419 56.100 -0.303 0.000 0.906 97 R CB 1.046 31.340 30.300 -0.010 0.000 1.215 97 R HN -0.204 nan 8.270 nan 0.000 0.449 98 W N 5.616 126.862 121.300 -0.090 0.000 2.475 98 W HA 0.534 5.193 4.660 -0.001 0.000 0.317 98 W C -0.558 175.897 176.519 -0.106 0.000 1.046 98 W CA -0.703 56.564 57.345 -0.130 0.000 1.215 98 W CB 1.310 30.695 29.460 -0.126 0.000 1.335 98 W HN 0.190 nan 8.180 nan 0.000 0.471 99 L N 3.447 124.722 121.223 0.087 0.000 2.307 99 L HA 0.592 4.931 4.340 -0.002 0.000 0.282 99 L C 0.286 177.178 176.870 0.036 0.000 1.051 99 L CA -0.425 54.424 54.840 0.015 0.000 0.804 99 L CB 1.217 43.247 42.059 -0.049 0.000 1.197 99 L HN 0.341 nan 8.230 nan 0.000 0.431 100 S N 0.306 116.014 115.700 0.014 0.000 2.638 100 S HA 0.234 4.703 4.470 -0.002 0.000 0.302 100 S C -0.881 173.716 174.600 -0.005 0.000 1.096 100 S CA -0.794 57.411 58.200 0.008 0.000 0.953 100 S CB 1.935 65.141 63.200 0.009 0.000 1.107 100 S HN 0.618 nan 8.310 nan 0.000 0.503 101 D N 0.256 120.653 120.400 -0.006 0.000 2.493 101 D HA 0.230 4.870 4.640 -0.002 0.000 0.240 101 D C 1.172 177.465 176.300 -0.011 0.000 1.142 101 D CA 1.769 55.763 54.000 -0.010 0.000 0.872 101 D CB 0.448 41.243 40.800 -0.009 0.000 1.173 101 D HN 0.906 nan 8.370 nan 0.000 0.467 102 G N 3.676 112.468 108.800 -0.015 0.000 2.217 102 G HA2 -0.232 3.728 3.960 -0.002 0.000 0.246 102 G HA3 -0.232 3.728 3.960 -0.002 0.000 0.246 102 G C 0.206 175.096 174.900 -0.016 0.000 0.990 102 G CA 0.154 45.245 45.100 -0.014 0.000 0.627 102 G HN 0.601 nan 8.290 nan 0.000 0.522 103 D N 0.812 121.199 120.400 -0.021 0.000 2.400 103 D HA 0.452 5.091 4.640 -0.002 0.000 0.238 103 D C 0.465 176.743 176.300 -0.037 0.000 1.157 103 D CA 0.465 54.447 54.000 -0.029 0.000 0.889 103 D CB 0.925 41.701 40.800 -0.040 0.000 1.199 103 D HN 0.501 nan 8.370 nan 0.000 0.436 104 E N 1.493 121.670 120.200 -0.038 0.000 2.235 104 E HA 0.129 4.478 4.350 -0.002 0.000 0.252 104 E C 0.384 176.945 176.600 -0.065 0.000 0.886 104 E CA -0.558 55.821 56.400 -0.035 0.000 0.767 104 E CB 0.923 30.617 29.700 -0.010 0.000 1.205 104 E HN 0.211 nan 8.360 nan 0.000 0.421 105 L N 5.447 126.602 121.223 -0.114 0.000 1.994 105 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 105 L C 0.354 177.120 176.870 -0.172 0.000 1.071 105 L CA 1.849 56.545 54.840 -0.241 0.000 0.745 105 L CB 0.095 41.926 42.059 -0.380 0.000 0.892 105 L HN 0.452 nan 8.230 nan 0.000 0.431 106 V N -5.959 113.922 119.914 -0.056 0.000 3.130 106 V HA 0.612 4.731 4.120 -0.002 0.000 0.310 106 V C -2.692 173.452 176.094 0.083 0.000 1.158 106 V CA -2.281 60.033 62.300 0.023 0.000 1.029 106 V CB 0.919 32.765 31.823 0.039 0.000 1.057 106 V HN -0.069 nan 8.190 nan 0.000 0.436 107 P HA 0.352 nan 4.420 nan 0.000 0.263 107 P C 0.920 178.324 177.300 0.175 0.000 1.195 107 P CA 1.961 65.120 63.100 0.099 0.000 0.762 107 P CB 0.608 32.355 31.700 0.078 0.000 0.799 108 G N 2.358 111.232 108.800 0.123 0.000 2.175 108 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.244 108 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.244 108 G C -0.302 174.626 174.900 0.048 0.000 0.982 108 G CA -0.267 44.898 45.100 0.108 0.000 0.641 108 G HN 0.565 nan 8.290 nan 0.000 0.527 109 L N 1.808 123.084 121.223 0.088 0.000 2.356 109 L HA 0.643 4.982 4.340 -0.002 0.000 0.264 109 L C 0.158 177.022 176.870 -0.010 0.000 1.029 109 L CA -0.878 53.977 54.840 0.026 0.000 0.897 109 L CB 0.500 42.649 42.059 0.150 0.000 1.256 109 L HN 0.156 nan 8.230 nan 0.000 0.444 110 K N 2.835 123.214 120.400 -0.035 0.000 2.143 110 K HA 0.636 4.955 4.320 -0.002 0.000 0.272 110 K C -0.573 176.003 176.600 -0.040 0.000 1.001 110 K CA -0.687 55.580 56.287 -0.033 0.000 0.915 110 K CB 2.077 34.558 32.500 -0.031 0.000 1.047 110 K HN 0.321 nan 8.250 nan 0.000 0.458 114 L N 2.258 123.478 121.223 -0.006 0.000 2.322 114 L HA 0.528 4.868 4.340 -0.002 0.000 0.279 114 L C -0.316 176.551 176.870 -0.005 0.000 1.036 114 L CA -0.916 53.919 54.840 -0.008 0.000 0.807 114 L CB 1.165 43.218 42.059 -0.010 0.000 1.226 114 L HN 0.414 nan 8.230 nan 0.000 0.433 115 Q N 0.391 120.187 119.800 -0.006 0.000 2.345 115 Q HA 0.628 4.967 4.340 -0.002 0.000 0.268 115 Q C 0.570 176.567 176.000 -0.004 0.000 1.054 115 Q CA 0.178 55.978 55.803 -0.005 0.000 0.835 115 Q CB 2.001 30.736 28.738 -0.006 0.000 1.339 115 Q HN 0.801 nan 8.270 nan 0.000 0.447 116 G N 0.270 109.068 108.800 -0.003 0.000 2.175 116 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.244 116 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.244 116 G C 0.550 175.449 174.900 -0.001 0.000 0.982 116 G CA 0.357 45.456 45.100 -0.002 0.000 0.641 116 G HN 0.614 nan 8.290 nan 0.000 0.527 117 S N 0.048 115.747 115.700 -0.003 0.000 2.625 117 S HA 0.438 4.907 4.470 -0.002 0.000 0.258 117 S C 2.084 176.683 174.600 -0.003 0.000 1.256 117 S CA 0.785 58.983 58.200 -0.004 0.000 0.983 117 S CB 0.425 63.619 63.200 -0.010 0.000 1.032 117 S HN 0.693 nan 8.310 nan 0.000 0.572 118 K N -0.489 119.908 120.400 -0.005 0.000 2.283 118 K HA 0.003 4.322 4.320 -0.002 0.000 0.202 118 K C 0.506 177.105 176.600 -0.002 0.000 1.048 118 K CA 1.027 57.312 56.287 -0.003 0.000 0.948 118 K CB -0.562 31.936 32.500 -0.004 0.000 0.742 118 K HN 0.559 nan 8.250 nan 0.000 0.458 119 T N -0.435 114.119 114.554 -0.000 0.000 2.907 119 T HA 0.439 4.788 4.350 -0.002 0.000 0.292 119 T C -2.959 171.750 174.700 0.015 0.000 1.043 119 T CA -2.425 59.683 62.100 0.013 0.000 1.003 119 T CB 2.166 71.051 68.868 0.028 0.000 1.084 119 T HN -0.110 nan 8.240 nan 0.000 0.483 120 P HA 0.330 nan 4.420 nan 0.000 0.275 120 P C 0.886 178.197 177.300 0.018 0.000 1.227 120 P CA 0.409 63.516 63.100 0.012 0.000 0.781 120 P CB 0.470 32.172 31.700 0.004 0.000 0.906 121 G N 1.403 110.208 108.800 0.009 0.000 2.305 121 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.287 121 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.287 121 G C 0.186 175.099 174.900 0.022 0.000 1.036 121 G CA 0.343 45.450 45.100 0.010 0.000 0.887 121 G HN 0.806 nan 8.290 nan 0.000 0.505 122 E N -0.494 119.717 120.200 0.019 0.000 2.452 122 E HA 0.270 4.619 4.350 -0.002 0.000 0.261 122 E C 0.829 177.437 176.600 0.013 0.000 0.987 122 E CA -0.331 56.080 56.400 0.019 0.000 0.926 122 E CB 0.191 29.889 29.700 -0.004 0.000 0.934 122 E HN 0.438 nan 8.360 nan 0.000 0.452 123 L N 3.104 124.340 121.223 0.023 0.000 2.350 123 L HA 0.543 4.882 4.340 -0.002 0.000 0.275 123 L C 0.140 177.013 176.870 0.004 0.000 1.099 123 L CA -0.680 54.168 54.840 0.013 0.000 0.808 123 L CB 1.377 43.449 42.059 0.021 0.000 1.149 123 L HN 0.581 nan 8.230 nan 0.000 0.442 124 A N 3.948 126.762 122.820 -0.009 0.000 2.380 124 A HA 0.882 5.201 4.320 -0.002 0.000 0.315 124 A C -0.927 176.639 177.584 -0.030 0.000 1.101 124 A CA -0.568 51.456 52.037 -0.021 0.000 0.771 124 A CB 1.381 20.363 19.000 -0.030 0.000 1.287 124 A HN 0.635 nan 8.150 nan 0.000 0.436 125 L N 1.313 122.509 121.223 -0.044 0.000 2.365 125 L HA 0.594 4.933 4.340 -0.002 0.000 0.273 125 L C -1.108 175.712 176.870 -0.084 0.000 1.000 125 L CA -0.787 54.019 54.840 -0.056 0.000 0.819 125 L CB 1.908 43.939 42.059 -0.047 0.000 1.284 125 L HN 0.623 nan 8.230 nan 0.000 0.418 126 L N 4.142 125.315 121.223 -0.085 0.000 2.316 126 L HA 0.514 4.853 4.340 -0.002 0.000 0.280 126 L C -1.071 175.720 176.870 -0.131 0.000 1.006 126 L CA -0.135 54.646 54.840 -0.098 0.000 0.836 126 L CB 1.481 43.498 42.059 -0.070 0.000 1.221 126 L HN 0.525 nan 8.230 nan 0.000 0.418 127 L N 5.371 126.479 121.223 -0.192 0.000 2.262 127 L HA 0.400 4.739 4.340 -0.002 0.000 0.288 127 L C 0.183 176.908 176.870 -0.242 0.000 1.035 127 L CA -0.210 54.435 54.840 -0.324 0.000 0.820 127 L CB 0.249 41.996 42.059 -0.519 0.000 1.204 127 L HN 0.812 nan 8.230 nan 0.000 0.424 128 E N 4.150 124.244 120.200 -0.177 0.000 2.328 128 E HA -0.287 4.062 4.350 -0.002 0.000 0.233 128 E C 0.354 176.918 176.600 -0.061 0.000 1.219 128 E CA 0.674 57.022 56.400 -0.087 0.000 0.717 128 E CB -0.738 28.917 29.700 -0.075 0.000 1.210 128 E HN 0.858 nan 8.360 nan 0.000 0.381 129 E N -3.522 116.641 120.200 -0.060 0.000 4.586 129 E HA -0.348 4.001 4.350 -0.002 0.000 0.271 129 E C 1.278 177.853 176.600 -0.042 0.000 0.767 129 E CA 2.356 58.730 56.400 -0.043 0.000 1.491 129 E CB -1.712 27.973 29.700 -0.024 0.000 1.758 129 E HN 0.678 nan 8.360 nan 0.000 0.398 130 T N -2.727 111.804 114.554 -0.040 0.000 3.023 130 T HA 0.199 4.548 4.350 -0.002 0.000 0.253 130 T C 0.641 175.328 174.700 -0.021 0.000 1.038 130 T CA 0.459 62.546 62.100 -0.021 0.000 0.962 130 T CB 0.571 69.443 68.868 0.007 0.000 1.018 130 T HN -0.001 nan 8.240 nan 0.000 0.521 131 T N 2.802 117.330 114.554 -0.044 0.000 2.847 131 T HA 0.613 4.962 4.350 -0.002 0.000 0.291 131 T C -1.226 173.407 174.700 -0.111 0.000 0.998 131 T CA -0.613 61.458 62.100 -0.048 0.000 0.967 131 T CB 1.686 70.569 68.868 0.024 0.000 0.954 131 T HN 0.225 nan 8.240 nan 0.000 0.441 132 L N 5.106 126.255 121.223 -0.123 0.000 2.289 132 L HA 0.678 5.017 4.340 -0.002 0.000 0.285 132 L C -1.054 175.713 176.870 -0.171 0.000 1.049 132 L CA -0.408 54.355 54.840 -0.128 0.000 0.804 132 L CB 0.497 42.493 42.059 -0.106 0.000 1.195 132 L HN 0.609 nan 8.230 nan 0.000 0.428 133 I N 4.324 124.795 120.570 -0.166 0.000 2.418 133 I HA 0.411 4.580 4.170 -0.002 0.000 0.287 133 I C -0.118 175.933 176.117 -0.110 0.000 1.008 133 I CA -0.445 60.730 61.300 -0.209 0.000 1.104 133 I CB 1.861 39.722 38.000 -0.232 0.000 1.264 133 I HN 0.696 nan 8.210 nan 0.000 0.438 134 T N 1.215 115.717 114.554 -0.086 0.000 2.940 134 T HA 0.631 4.980 4.350 -0.002 0.000 0.288 134 T C 0.638 175.366 174.700 0.046 0.000 1.033 134 T CA -0.423 61.662 62.100 -0.024 0.000 1.033 134 T CB 2.133 70.980 68.868 -0.034 0.000 1.079 134 T HN 0.605 nan 8.240 nan 0.000 0.496 135 G N 0.260 109.087 108.800 0.045 0.000 2.682 135 G HA2 0.168 4.127 3.960 -0.002 0.000 0.221 135 G HA3 0.168 4.127 3.960 -0.002 0.000 0.221 135 G C 0.601 175.517 174.900 0.027 0.000 1.386 135 G CA 0.218 45.364 45.100 0.077 0.000 0.909 135 G HN 0.712 nan 8.290 nan 0.000 0.558 136 D N -0.950 119.380 120.400 -0.117 0.000 2.482 136 D HA 0.091 4.730 4.640 -0.002 0.000 0.251 136 D C 2.345 178.625 176.300 -0.032 0.000 1.073 136 D CA -0.229 53.717 54.000 -0.090 0.000 0.892 136 D CB 0.594 41.278 40.800 -0.192 0.000 1.202 136 D HN 0.103 nan 8.370 nan 0.000 0.496 137 L N 1.120 122.323 121.223 -0.034 0.000 2.046 137 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 137 L C 0.414 177.281 176.870 -0.007 0.000 1.077 137 L CA 1.305 56.136 54.840 -0.015 0.000 0.747 137 L CB 0.111 42.160 42.059 -0.016 0.000 0.896 137 L HN -0.272 nan 8.230 nan 0.000 0.432 138 V N 2.241 122.146 119.914 -0.015 0.000 2.398 138 V HA 0.500 4.619 4.120 -0.002 0.000 0.286 138 V C 0.045 176.121 176.094 -0.031 0.000 1.026 138 V CA -0.595 61.693 62.300 -0.020 0.000 0.868 138 V CB 1.289 33.095 31.823 -0.029 0.000 0.982 138 V HN 0.510 nan 8.190 nan 0.000 0.443 139 R N 3.600 124.070 120.500 -0.050 0.000 2.844 139 R HA 0.947 5.287 4.340 -0.002 0.000 0.264 139 R C -1.419 174.803 176.300 -0.131 0.000 1.077 139 R CA -0.994 55.039 56.100 -0.112 0.000 0.953 139 R CB 2.206 32.401 30.300 -0.177 0.000 1.272 139 R HN 0.706 nan 8.270 nan 0.000 0.447 140 A N 0.591 123.281 122.820 -0.216 0.000 2.547 140 A HA 0.482 4.801 4.320 -0.002 0.000 0.279 140 A C -1.303 176.227 177.584 -0.089 0.000 1.088 140 A CA -0.746 51.239 52.037 -0.087 0.000 0.796 140 A CB 0.494 19.522 19.000 0.047 0.000 1.308 140 A HN 0.710 nan 8.150 nan 0.000 0.415 141 Y N 1.374 121.754 120.300 0.134 0.000 2.269 141 Y HA 0.156 4.705 4.550 -0.001 0.000 0.294 141 Y C 1.574 177.608 175.900 0.224 0.000 1.120 141 Y CA 1.333 59.527 58.100 0.157 0.000 1.159 141 Y CB 0.184 38.690 38.460 0.076 0.000 1.024 141 Y HN 0.626 nan 8.280 nan 0.000 0.532 142 R N 1.695 122.366 120.500 0.284 0.000 2.216 142 R HA 0.488 4.827 4.340 -0.002 0.000 0.332 142 R C -0.439 175.877 176.300 0.027 0.000 1.056 142 R CA -0.341 55.834 56.100 0.127 0.000 0.901 142 R CB 0.327 30.670 30.300 0.072 0.000 1.039 142 R HN 0.160 nan 8.270 nan 0.000 0.456 143 A N 3.083 125.770 122.820 -0.222 0.000 2.520 143 A HA 0.380 4.699 4.320 -0.002 0.000 0.245 143 A C 1.259 178.687 177.584 -0.260 0.000 1.072 143 A CA 0.820 52.535 52.037 -0.536 0.000 0.761 143 A CB 0.052 18.276 19.000 -1.293 0.000 1.004 143 A HN 1.102 nan 8.150 nan 0.000 0.499 144 G N 1.255 109.961 108.800 -0.156 0.000 2.259 144 G HA2 0.086 4.045 3.960 -0.002 0.000 0.217 144 G HA3 0.086 4.045 3.960 -0.002 0.000 0.217 144 G C 0.793 175.660 174.900 -0.055 0.000 1.001 144 G CA 0.337 45.377 45.100 -0.099 0.000 0.627 144 G HN 1.963 nan 8.290 nan 0.000 0.501 145 G N -0.819 107.962 108.800 -0.032 0.000 3.108 145 G HA2 0.780 4.739 3.960 -0.002 0.000 0.268 145 G HA3 0.780 4.739 3.960 -0.002 0.000 0.268 145 G C -0.930 173.966 174.900 -0.007 0.000 1.361 145 G CA -0.922 44.168 45.100 -0.017 0.000 1.047 145 G HN 0.703 nan 8.290 nan 0.000 0.540 146 L N -0.312 120.907 121.223 -0.006 0.000 2.401 146 L HA 0.608 4.947 4.340 -0.002 0.000 0.266 146 L C -0.490 176.388 176.870 0.013 0.000 0.991 146 L CA -0.624 54.211 54.840 -0.007 0.000 0.818 146 L CB 2.572 44.614 42.059 -0.028 0.000 1.321 146 L HN 0.566 nan 8.230 nan 0.000 0.413 147 E N 1.926 122.139 120.200 0.022 0.000 2.433 147 E HA 0.626 4.975 4.350 -0.002 0.000 0.273 147 E C -1.258 175.366 176.600 0.040 0.000 0.950 147 E CA -0.852 55.580 56.400 0.053 0.000 0.796 147 E CB 3.273 33.047 29.700 0.124 0.000 1.330 147 E HN 0.497 nan 8.360 nan 0.000 0.455 148 I N -1.890 118.713 120.570 0.054 0.000 2.982 148 I HA 0.459 4.628 4.170 -0.002 0.000 0.312 148 I C -0.338 175.828 176.117 0.082 0.000 1.041 148 I CA -1.228 60.100 61.300 0.046 0.000 1.053 148 I CB 0.775 38.792 38.000 0.028 0.000 1.248 148 I HN 0.334 nan 8.210 nan 0.000 0.471 149 L N 2.660 123.924 121.223 0.069 0.000 2.506 149 L HA 0.186 4.525 4.340 -0.002 0.000 0.281 149 L C -1.912 174.999 176.870 0.068 0.000 1.228 149 L CA -1.186 53.706 54.840 0.086 0.000 0.850 149 L CB -0.331 41.759 42.059 0.053 0.000 1.110 149 L HN 0.482 nan 8.230 nan 0.000 0.496 150 P HA 0.034 nan 4.420 nan 0.000 0.272 150 P C -0.213 177.101 177.300 0.024 0.000 1.230 150 P CA -0.353 62.769 63.100 0.036 0.000 0.788 150 P CB 0.572 32.284 31.700 0.020 0.000 0.949 151 D N 1.062 121.471 120.400 0.015 0.000 2.158 151 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 151 D C 1.466 177.771 176.300 0.009 0.000 0.995 151 D CA 1.626 55.632 54.000 0.010 0.000 0.846 151 D CB -0.305 40.499 40.800 0.006 0.000 0.941 151 D HN 0.499 nan 8.370 nan 0.000 0.456 152 E N 0.089 120.294 120.200 0.007 0.000 2.265 152 E HA -0.094 4.255 4.350 -0.002 0.000 0.196 152 E C 1.606 178.211 176.600 0.009 0.000 0.996 152 E CA 0.747 57.151 56.400 0.006 0.000 0.832 152 E CB 0.122 29.824 29.700 0.003 0.000 0.756 152 E HN 0.104 nan 8.360 nan 0.000 0.491 153 K N -0.216 120.192 120.400 0.014 0.000 2.393 153 K HA 0.161 4.480 4.320 -0.002 0.000 0.193 153 K C 0.575 177.181 176.600 0.011 0.000 1.026 153 K CA 0.155 56.451 56.287 0.015 0.000 1.064 153 K CB 0.347 32.862 32.500 0.025 0.000 0.833 153 K HN 0.173 nan 8.250 nan 0.000 0.521 157 K N 0.932 121.332 120.400 0.000 0.000 2.103 157 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 157 K C 1.637 178.237 176.600 -0.000 0.000 1.048 157 K CA 2.307 58.595 56.287 0.001 0.000 0.930 157 K CB -0.121 32.380 32.500 0.002 0.000 0.716 157 K HN 0.436 nan 8.250 nan 0.000 0.444 158 Q N 0.481 120.281 119.800 -0.001 0.000 2.084 158 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 158 Q C 1.944 177.943 176.000 -0.003 0.000 0.978 158 Q CA 2.065 57.867 55.803 -0.002 0.000 0.844 158 Q CB -0.228 28.509 28.738 -0.002 0.000 0.898 158 Q HN 0.589 nan 8.270 nan 0.000 0.426 159 K N -0.576 119.822 120.400 -0.003 0.000 2.097 159 K HA -0.036 4.283 4.320 -0.002 0.000 0.205 159 K C 2.147 178.745 176.600 -0.004 0.000 1.050 159 K CA 1.365 57.649 56.287 -0.004 0.000 0.938 159 K CB -0.247 32.251 32.500 -0.004 0.000 0.718 159 K HN 0.238 nan 8.250 nan 0.000 0.442 160 V N 1.063 120.975 119.914 -0.003 0.000 2.343 160 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 160 V C 2.238 178.330 176.094 -0.003 0.000 1.051 160 V CA 1.490 63.789 62.300 -0.003 0.000 1.036 160 V CB -0.267 31.556 31.823 0.000 0.000 0.654 160 V HN 0.082 nan 8.190 nan 0.000 0.451 161 V N 0.307 120.220 119.914 -0.003 0.000 2.343 161 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 161 V C 2.679 178.770 176.094 -0.005 0.000 1.051 161 V CA 2.012 64.310 62.300 -0.003 0.000 1.036 161 V CB -1.129 30.692 31.823 -0.002 0.000 0.654 161 V HN 0.567 nan 8.190 nan 0.000 0.451 162 A N -0.408 122.409 122.820 -0.006 0.000 1.933 162 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 162 A C 2.479 180.058 177.584 -0.009 0.000 1.175 162 A CA 2.132 54.165 52.037 -0.007 0.000 0.628 162 A CB -0.606 18.390 19.000 -0.006 0.000 0.814 162 A HN 0.515 nan 8.150 nan 0.000 0.444 163 S N -0.331 115.364 115.700 -0.009 0.000 2.368 163 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 163 S C 1.848 176.440 174.600 -0.013 0.000 1.029 163 S CA 1.448 59.642 58.200 -0.011 0.000 0.988 163 S CB -0.446 62.748 63.200 -0.010 0.000 0.838 163 S HN 0.349 nan 8.310 nan 0.000 0.462 164 V N 2.003 121.910 119.914 -0.011 0.000 2.515 164 V HA -0.131 3.988 4.120 -0.002 0.000 0.250 164 V C 2.419 178.504 176.094 -0.014 0.000 1.058 164 V CA 1.457 63.749 62.300 -0.013 0.000 1.064 164 V CB -0.662 31.155 31.823 -0.010 0.000 0.675 164 V HN 0.360 nan 8.190 nan 0.000 0.461 165 R N -0.057 120.435 120.500 -0.012 0.000 2.073 165 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 165 R C 2.575 178.866 176.300 -0.014 0.000 1.134 165 R CA 1.428 57.520 56.100 -0.012 0.000 0.952 165 R CB -0.340 29.954 30.300 -0.010 0.000 0.850 165 R HN 0.469 nan 8.270 nan 0.000 0.433 166 R N 0.545 121.036 120.500 -0.014 0.000 2.105 166 R HA -0.125 4.214 4.340 -0.002 0.000 0.239 166 R C 2.315 178.603 176.300 -0.020 0.000 1.135 166 R CA 1.204 57.294 56.100 -0.016 0.000 0.967 166 R CB -0.361 29.930 30.300 -0.015 0.000 0.861 166 R HN 0.253 nan 8.270 nan 0.000 0.442 167 L N -0.221 120.988 121.223 -0.022 0.000 2.072 167 L HA -0.065 4.274 4.340 -0.002 0.000 0.205 167 L C 2.613 179.465 176.870 -0.029 0.000 1.079 167 L CA 1.017 55.840 54.840 -0.029 0.000 0.752 167 L CB -0.517 41.523 42.059 -0.031 0.000 0.906 167 L HN 0.195 nan 8.230 nan 0.000 0.436 168 A N 0.037 122.842 122.820 -0.025 0.000 2.067 168 A HA -0.026 4.293 4.320 -0.002 0.000 0.219 168 A C 2.359 179.931 177.584 -0.021 0.000 1.158 168 A CA 1.361 53.384 52.037 -0.023 0.000 0.661 168 A CB -0.471 18.517 19.000 -0.019 0.000 0.801 168 A HN 0.378 nan 8.150 nan 0.000 0.452 169 A N -0.603 122.205 122.820 -0.019 0.000 2.206 169 A HA 0.353 4.672 4.320 -0.002 0.000 0.211 169 A C 0.807 178.380 177.584 -0.019 0.000 1.158 169 A CA -0.097 51.929 52.037 -0.017 0.000 0.761 169 A CB -0.422 18.569 19.000 -0.015 0.000 0.801 169 A HN 0.422 nan 8.150 nan 0.000 0.473 170 L N 0.822 122.031 121.223 -0.023 0.000 2.385 170 L HA 0.106 4.445 4.340 -0.002 0.000 0.281 170 L C 0.875 177.731 176.870 -0.024 0.000 1.106 170 L CA -0.246 54.579 54.840 -0.025 0.000 0.856 170 L CB 0.525 42.565 42.059 -0.032 0.000 1.186 170 L HN 0.386 nan 8.230 nan 0.000 0.453 171 E N 1.800 121.988 120.200 -0.020 0.000 2.285 171 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 171 E C 0.940 177.530 176.600 -0.017 0.000 0.997 171 E CA 0.837 57.226 56.400 -0.017 0.000 0.845 171 E CB 0.244 29.936 29.700 -0.013 0.000 0.782 171 E HN 0.505 nan 8.360 nan 0.000 0.491 172 K N 0.488 120.876 120.400 -0.019 0.000 2.373 172 K HA 0.161 4.480 4.320 -0.002 0.000 0.202 172 K C -0.380 176.206 176.600 -0.023 0.000 1.025 172 K CA -0.135 56.142 56.287 -0.017 0.000 1.115 172 K CB 1.306 33.798 32.500 -0.014 0.000 0.858 172 K HN -0.095 nan 8.250 nan 0.000 0.525 173 V N 2.685 122.580 119.914 -0.032 0.000 2.485 173 V HA -0.055 4.064 4.120 -0.002 0.000 0.287 173 V C 1.028 177.095 176.094 -0.045 0.000 1.022 173 V CA 0.842 63.115 62.300 -0.044 0.000 1.067 173 V CB 0.683 32.474 31.823 -0.055 0.000 0.967 173 V HN 0.317 nan 8.190 nan 0.000 0.479 174 E N 3.469 123.640 120.200 -0.048 0.000 2.175 174 E HA 0.336 4.685 4.350 -0.002 0.000 0.195 174 E C 0.624 177.160 176.600 -0.107 0.000 0.934 174 E CA 0.550 56.921 56.400 -0.050 0.000 0.870 174 E CB 0.502 30.195 29.700 -0.011 0.000 0.838 174 E HN 0.736 nan 8.360 nan 0.000 0.474 175 A N 1.278 123.994 122.820 -0.173 0.000 2.350 175 A HA 0.561 4.880 4.320 -0.002 0.000 0.324 175 A C -0.749 176.693 177.584 -0.236 0.000 1.118 175 A CA -0.515 51.341 52.037 -0.302 0.000 0.783 175 A CB 1.478 20.066 19.000 -0.687 0.000 1.236 175 A HN 0.004 nan 8.150 nan 0.000 0.457 176 V N 3.884 123.644 119.914 -0.257 0.000 2.325 176 V HA 0.281 4.400 4.120 -0.002 0.000 0.280 176 V C -0.422 175.510 176.094 -0.269 0.000 1.016 176 V CA -0.155 62.014 62.300 -0.218 0.000 0.818 176 V CB 0.820 32.547 31.823 -0.159 0.000 1.019 176 V HN 0.748 nan 8.190 nan 0.000 0.434 177 L N 5.870 126.909 121.223 -0.308 0.000 2.290 177 L HA 0.642 4.981 4.340 -0.002 0.000 0.284 177 L C -0.008 176.687 176.870 -0.292 0.000 1.078 177 L CA -0.618 53.971 54.840 -0.418 0.000 0.815 177 L CB 1.510 43.060 42.059 -0.849 0.000 1.162 177 L HN 0.564 nan 8.230 nan 0.000 0.435 178 V N -0.457 119.430 119.914 -0.045 0.000 2.628 178 V HA 0.588 4.707 4.120 -0.002 0.000 0.306 178 V C 0.894 177.146 176.094 0.264 0.000 1.045 178 V CA -0.356 61.979 62.300 0.060 0.000 0.905 178 V CB 1.400 33.217 31.823 -0.009 0.000 0.997 178 V HN 0.807 nan 8.190 nan 0.000 0.436 179 G N 1.745 110.700 108.800 0.258 0.000 2.471 179 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.219 179 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.219 179 G C 0.313 175.271 174.900 0.097 0.000 1.125 179 G CA 0.691 45.941 45.100 0.250 0.000 0.775 179 G HN 0.804 nan 8.290 nan 0.000 0.548 180 D N -0.175 120.260 120.400 0.058 0.000 2.542 180 D HA 0.484 5.123 4.640 -0.002 0.000 0.252 180 D C 0.657 176.831 176.300 -0.210 0.000 1.222 180 D CA 0.730 54.693 54.000 -0.061 0.000 0.895 180 D CB 1.668 42.459 40.800 -0.014 0.000 1.207 180 D HN 0.315 nan 8.370 nan 0.000 0.558 181 G N 2.030 110.651 108.800 -0.298 0.000 2.466 181 G HA2 -0.227 3.733 3.960 -0.002 0.000 0.218 181 G HA3 -0.227 3.733 3.960 -0.002 0.000 0.218 181 G C -1.302 173.391 174.900 -0.346 0.000 1.237 181 G CA -0.881 43.978 45.100 -0.400 0.000 0.954 181 G HN 0.396 nan 8.290 nan 0.000 0.580 182 W N 2.151 123.392 121.300 -0.098 0.000 2.357 182 W HA 0.619 5.277 4.660 -0.002 0.000 0.317 182 W C 0.747 177.175 176.519 -0.152 0.000 1.101 182 W CA -0.066 57.230 57.345 -0.081 0.000 1.380 182 W CB 1.279 30.703 29.460 -0.060 0.000 1.266 182 W HN 0.559 nan 8.180 nan 0.000 0.419 183 S N 1.582 117.278 115.700 -0.008 0.000 2.572 183 S HA 0.270 4.739 4.470 -0.002 0.000 0.279 183 S C -0.075 174.172 174.600 -0.589 0.000 1.341 183 S CA -0.690 57.335 58.200 -0.292 0.000 1.043 183 S CB 0.813 63.808 63.200 -0.341 0.000 0.887 183 S HN 0.210 nan 8.310 nan 0.000 0.516 184 V N 3.614 123.195 119.914 -0.555 0.000 2.394 184 V HA 0.317 4.436 4.120 -0.002 0.000 0.282 184 V C -0.281 175.454 176.094 -0.597 0.000 1.031 184 V CA -0.183 61.838 62.300 -0.465 0.000 0.881 184 V CB 0.967 32.651 31.823 -0.231 0.000 0.982 184 V HN 0.897 nan 8.190 nan 0.000 0.451 185 F N 2.910 122.797 119.950 -0.104 0.000 2.694 185 F HA 0.401 4.927 4.527 -0.000 0.000 0.292 185 F C 1.149 176.844 175.800 -0.174 0.000 1.121 185 F CA -0.076 57.804 58.000 -0.199 0.000 1.352 185 F CB 0.300 39.254 39.000 -0.077 0.000 1.107 185 F HN 0.297 nan 8.300 nan 0.000 0.597 186 R N 0.412 120.935 120.500 0.039 0.000 2.795 186 R HA 0.236 4.575 4.340 -0.002 0.000 0.275 186 R C -0.583 175.704 176.300 -0.021 0.000 0.981 186 R CA -0.635 55.474 56.100 0.015 0.000 0.917 186 R CB 0.965 31.289 30.300 0.041 0.000 1.202 186 R HN 0.041 nan 8.270 nan 0.000 0.469 187 D N 0.781 121.168 120.400 -0.021 0.000 2.751 187 D HA -0.156 4.483 4.640 -0.002 0.000 0.233 187 D C 1.049 177.324 176.300 -0.042 0.000 1.149 187 D CA 1.375 55.360 54.000 -0.026 0.000 0.682 187 D CB -0.991 39.798 40.800 -0.018 0.000 1.068 187 D HN 0.928 nan 8.370 nan 0.000 0.429 188 G N 0.548 109.313 108.800 -0.059 0.000 2.440 188 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.218 188 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.218 188 G C 1.497 176.362 174.900 -0.057 0.000 1.154 188 G CA 1.125 46.180 45.100 -0.076 0.000 0.767 188 G HN 0.434 nan 8.290 nan 0.000 0.552 189 R N 0.284 120.757 120.500 -0.046 0.000 2.091 189 R HA -0.106 4.234 4.340 -0.002 0.000 0.238 189 R C 2.025 178.306 176.300 -0.031 0.000 1.136 189 R CA 1.800 57.878 56.100 -0.037 0.000 0.959 189 R CB -0.271 30.011 30.300 -0.029 0.000 0.856 189 R HN 0.201 nan 8.270 nan 0.000 0.437 190 D N -0.056 120.327 120.400 -0.028 0.000 2.144 190 D HA -0.140 4.500 4.640 -0.002 0.000 0.199 190 D C 1.978 178.263 176.300 -0.026 0.000 0.984 190 D CA 0.890 54.876 54.000 -0.024 0.000 0.834 190 D CB -0.067 40.721 40.800 -0.021 0.000 0.955 190 D HN 0.174 nan 8.370 nan 0.000 0.465 191 R N 0.293 120.773 120.500 -0.033 0.000 2.092 191 R HA 0.022 4.361 4.340 -0.002 0.000 0.231 191 R C 2.580 178.862 176.300 -0.030 0.000 1.119 191 R CA 0.240 56.320 56.100 -0.034 0.000 0.970 191 R CB -0.922 29.351 30.300 -0.046 0.000 0.864 191 R HN 0.302 nan 8.270 nan 0.000 0.440 192 L N 0.851 122.053 121.223 -0.034 0.000 2.046 192 L HA -0.160 4.180 4.340 -0.002 0.000 0.208 192 L C 2.437 179.294 176.870 -0.022 0.000 1.077 192 L CA 1.469 56.291 54.840 -0.030 0.000 0.747 192 L CB -0.343 41.696 42.059 -0.035 0.000 0.896 192 L HN 0.132 nan 8.230 nan 0.000 0.432 193 K N -0.047 120.341 120.400 -0.021 0.000 2.057 193 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 193 K C 2.001 178.593 176.600 -0.013 0.000 1.049 193 K CA 1.471 57.748 56.287 -0.016 0.000 0.931 193 K CB -0.093 32.397 32.500 -0.015 0.000 0.714 193 K HN 0.371 nan 8.250 nan 0.000 0.440 194 E N 0.732 120.923 120.200 -0.014 0.000 2.077 194 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 194 E C 1.971 178.566 176.600 -0.008 0.000 0.989 194 E CA 0.819 57.213 56.400 -0.011 0.000 0.800 194 E CB -0.070 29.623 29.700 -0.012 0.000 0.746 194 E HN 0.105 nan 8.360 nan 0.000 0.452 195 L N 0.774 121.992 121.223 -0.009 0.000 2.046 195 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 195 L C 2.189 179.057 176.870 -0.003 0.000 1.077 195 L CA 1.423 56.261 54.840 -0.004 0.000 0.747 195 L CB -0.413 41.642 42.059 -0.006 0.000 0.896 195 L HN -0.056 nan 8.230 nan 0.000 0.432 196 V N 0.394 120.304 119.914 -0.007 0.000 2.332 196 V HA -0.329 3.791 4.120 -0.002 0.000 0.248 196 V C 2.847 178.938 176.094 -0.004 0.000 1.055 196 V CA 1.723 64.019 62.300 -0.006 0.000 1.038 196 V CB -1.443 30.375 31.823 -0.009 0.000 0.651 196 V HN 0.648 nan 8.190 nan 0.000 0.450 197 A N 0.545 123.362 122.820 -0.005 0.000 2.019 197 A HA -0.229 4.091 4.320 -0.002 0.000 0.219 197 A C 2.436 180.019 177.584 -0.002 0.000 1.164 197 A CA 2.367 54.402 52.037 -0.004 0.000 0.644 197 A CB -0.854 18.143 19.000 -0.005 0.000 0.805 197 A HN 0.670 nan 8.150 nan 0.000 0.449 198 T N -2.426 112.128 114.554 -0.000 0.000 3.055 198 T HA 0.126 4.475 4.350 -0.002 0.000 0.265 198 T C 1.439 176.141 174.700 0.003 0.000 1.111 198 T CA 1.152 63.254 62.100 0.002 0.000 1.118 198 T CB -0.308 68.564 68.868 0.006 0.000 0.909 198 T HN 0.330 nan 8.240 nan 0.000 0.501 199 L N 0.329 121.553 121.223 0.002 0.000 2.585 199 L HA 0.512 4.852 4.340 -0.002 0.000 0.226 199 L C 1.799 178.669 176.870 -0.000 0.000 1.113 199 L CA -0.316 54.525 54.840 0.002 0.000 0.876 199 L CB -0.466 41.594 42.059 0.002 0.000 1.072 199 L HN 0.285 nan 8.230 nan 0.000 0.468 200 A N 0.000 122.819 122.820 -0.001 0.000 2.254 200 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 200 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 200 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486