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 2i5y_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSXXX XXGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.551 176.600 -0.082 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 2 V N 1.412 121.237 119.914 -0.148 0.000 2.397 2 V HA 0.433 4.606 4.120 0.088 0.000 0.262 2 V C -0.323 175.601 176.094 -0.283 0.000 1.047 2 V CA -0.205 61.919 62.300 -0.292 0.000 1.003 2 V CB 0.256 31.765 31.823 -0.523 0.000 1.037 2 V HN 0.196 nan 8.190 nan 0.000 0.480 3 Q N 4.288 123.991 119.800 -0.162 0.000 2.433 3 Q HA 0.777 5.170 4.340 0.088 0.000 0.279 3 Q C -1.241 174.734 176.000 -0.042 0.000 1.105 3 Q CA -0.903 54.859 55.803 -0.068 0.000 0.815 3 Q CB 3.230 31.951 28.738 -0.027 0.000 1.403 3 Q HN 0.734 nan 8.270 nan 0.000 0.435 4 L N 1.469 122.702 121.223 0.016 0.000 2.381 4 L HA 0.630 5.023 4.340 0.088 0.000 0.274 4 L C -1.136 175.754 176.870 0.034 0.000 0.988 4 L CA -0.986 53.867 54.840 0.022 0.000 0.824 4 L CB 1.948 44.039 42.059 0.053 0.000 1.263 4 L HN 0.318 nan 8.230 nan 0.000 0.410 5 V N 2.589 122.509 119.914 0.009 0.000 2.487 5 V HA 0.396 4.569 4.120 0.088 0.000 0.298 5 V C -0.207 175.905 176.094 0.030 0.000 1.028 5 V CA -0.711 61.604 62.300 0.026 0.000 0.860 5 V CB 2.010 33.838 31.823 0.009 0.000 0.991 5 V HN 0.717 nan 8.190 nan 0.000 0.427 6 E N 1.797 122.037 120.200 0.068 0.000 2.227 6 E HA 0.540 4.943 4.350 0.088 0.000 0.268 6 E C -0.154 176.494 176.600 0.081 0.000 0.990 6 E CA -0.594 55.866 56.400 0.100 0.000 0.856 6 E CB 1.765 31.561 29.700 0.160 0.000 1.159 6 E HN 0.792 nan 8.360 nan 0.000 0.401 7 S N 0.248 116.001 115.700 0.089 0.000 2.600 7 S HA 0.305 4.828 4.470 0.088 0.000 0.265 7 S C 0.738 175.369 174.600 0.050 0.000 1.325 7 S CA -0.613 57.623 58.200 0.060 0.000 1.002 7 S CB 0.844 64.081 63.200 0.062 0.000 0.921 7 S HN 0.623 nan 8.310 nan 0.000 0.554 8 G N 0.105 108.923 108.800 0.029 0.000 2.716 8 G HA2 0.455 4.468 3.960 0.088 0.000 0.251 8 G HA3 0.455 4.468 3.960 0.088 0.000 0.251 8 G C 0.355 175.262 174.900 0.011 0.000 1.224 8 G CA -0.408 44.702 45.100 0.017 0.000 0.891 8 G HN 1.290 nan 8.290 nan 0.000 0.561 9 A N -0.218 122.602 122.820 -0.001 0.000 2.507 9 A HA 0.449 4.822 4.320 0.088 0.000 0.235 9 A C 0.464 178.040 177.584 -0.012 0.000 1.070 9 A CA 0.368 52.401 52.037 -0.008 0.000 0.768 9 A CB 0.196 19.180 19.000 -0.027 0.000 1.011 9 A HN 0.622 nan 8.150 nan 0.000 0.502 10 E N 0.185 120.380 120.200 -0.008 0.000 2.317 10 E HA 0.550 4.953 4.350 0.088 0.000 0.270 10 E C -1.615 174.986 176.600 0.003 0.000 0.885 10 E CA -0.714 55.681 56.400 -0.009 0.000 0.760 10 E CB 2.256 31.945 29.700 -0.019 0.000 1.227 10 E HN 0.337 nan 8.360 nan 0.000 0.434 11 V N 2.909 122.832 119.914 0.016 0.000 2.531 11 V HA 0.400 4.573 4.120 0.088 0.000 0.301 11 V C -0.368 175.772 176.094 0.077 0.000 1.034 11 V CA -0.794 61.541 62.300 0.058 0.000 0.865 11 V CB 1.665 33.522 31.823 0.057 0.000 0.995 11 V HN 0.474 nan 8.190 nan 0.000 0.424 12 K N 3.243 123.699 120.400 0.095 0.000 2.444 12 K HA 0.670 5.043 4.320 0.088 0.000 0.252 12 K C -0.990 175.661 176.600 0.084 0.000 0.993 12 K CA -0.950 55.376 56.287 0.065 0.000 0.847 12 K CB 2.737 35.252 32.500 0.026 0.000 1.340 12 K HN 0.487 nan 8.250 nan 0.000 0.446 13 K N 1.315 121.746 120.400 0.051 0.000 2.118 13 K HA 0.421 4.794 4.320 0.088 0.000 0.254 13 K C -2.463 174.150 176.600 0.021 0.000 0.961 13 K CA -1.904 54.405 56.287 0.037 0.000 0.876 13 K CB 0.695 33.207 32.500 0.020 0.000 1.077 13 K HN 0.203 nan 8.250 nan 0.000 0.440 14 P HA -0.073 nan 4.420 nan 0.000 0.267 14 P C 0.592 177.891 177.300 -0.001 0.000 1.200 14 P CA 0.903 64.008 63.100 0.008 0.000 0.772 14 P CB 0.438 32.139 31.700 0.002 0.000 0.855 15 G N 1.058 109.856 108.800 -0.005 0.000 2.225 15 G HA2 -0.256 3.757 3.960 0.088 0.000 0.254 15 G HA3 -0.256 3.757 3.960 0.088 0.000 0.254 15 G C 0.522 175.412 174.900 -0.017 0.000 0.988 15 G CA 0.441 45.534 45.100 -0.011 0.000 0.625 15 G HN 0.815 nan 8.290 nan 0.000 0.527 16 S N -0.205 115.486 115.700 -0.016 0.000 2.652 16 S HA 0.800 5.323 4.470 0.088 0.000 0.267 16 S C 0.322 174.899 174.600 -0.038 0.000 1.201 16 S CA 0.731 58.917 58.200 -0.023 0.000 0.996 16 S CB 1.795 64.986 63.200 -0.015 0.000 1.054 16 S HN 1.937 nan 8.310 nan 0.000 0.561 17 S N -0.943 114.726 115.700 -0.050 0.000 2.570 17 S HA 0.774 5.297 4.470 0.088 0.000 0.286 17 S C -0.957 173.591 174.600 -0.087 0.000 1.099 17 S CA -0.751 57.404 58.200 -0.075 0.000 0.913 17 S CB 1.325 64.478 63.200 -0.078 0.000 1.085 17 S HN 1.268 nan 8.310 nan 0.000 0.480 18 V N 0.944 120.783 119.914 -0.124 0.000 2.876 18 V HA 0.787 4.960 4.120 0.088 0.000 0.312 18 V C -1.442 174.549 176.094 -0.171 0.000 1.085 18 V CA -0.800 61.419 62.300 -0.136 0.000 0.945 18 V CB 2.171 33.900 31.823 -0.157 0.000 1.017 18 V HN 1.109 nan 8.190 nan 0.000 0.428 19 K N 4.438 124.755 120.400 -0.138 0.000 2.535 19 K HA 0.693 5.066 4.320 0.088 0.000 0.253 19 K C -1.621 174.929 176.600 -0.083 0.000 0.953 19 K CA -0.473 55.736 56.287 -0.130 0.000 0.863 19 K CB 1.789 34.228 32.500 -0.101 0.000 1.111 19 K HN 0.554 nan 8.250 nan 0.000 0.431 20 V N 3.307 123.122 119.914 -0.164 0.000 2.509 20 V HA 0.357 4.530 4.120 0.088 0.000 0.284 20 V C 0.055 176.199 176.094 0.084 0.000 1.047 20 V CA -0.598 61.653 62.300 -0.083 0.000 0.952 20 V CB 1.332 33.023 31.823 -0.220 0.000 0.988 20 V HN 0.916 nan 8.190 nan 0.000 0.469 21 S N 3.197 119.001 115.700 0.174 0.000 2.578 21 S HA 0.632 5.155 4.470 0.088 0.000 0.301 21 S C -0.663 174.008 174.600 0.119 0.000 1.091 21 S CA -0.708 57.549 58.200 0.094 0.000 1.032 21 S CB 1.721 64.975 63.200 0.090 0.000 1.064 21 S HN 0.848 nan 8.310 nan 0.000 0.508 22 c N 3.563 122.133 118.600 -0.050 0.000 2.478 22 c HA 0.575 5.198 4.570 0.088 0.000 0.334 22 c C -0.605 173.367 174.090 -0.198 0.000 1.106 22 c CA -0.660 55.625 56.329 -0.074 0.000 1.363 22 c CB 0.253 42.675 42.510 -0.147 0.000 1.941 22 c HN 0.937 nan 8.230 nan 0.000 0.436 23 K N 3.667 123.984 120.400 -0.139 0.000 2.276 23 K HA 0.649 5.022 4.320 0.088 0.000 0.285 23 K C -0.127 176.399 176.600 -0.123 0.000 1.062 23 K CA 0.149 56.340 56.287 -0.160 0.000 0.918 23 K CB 1.379 33.814 32.500 -0.109 0.000 1.055 23 K HN 0.849 nan 8.250 nan 0.000 0.477 24 A N 2.913 125.651 122.820 -0.137 0.000 2.317 24 A HA 0.597 4.970 4.320 0.088 0.000 0.327 24 A C -0.500 177.049 177.584 -0.059 0.000 1.178 24 A CA -0.493 51.520 52.037 -0.041 0.000 0.817 24 A CB 0.677 19.750 19.000 0.122 0.000 1.189 24 A HN 0.768 nan 8.150 nan 0.000 0.489 25 S N 0.628 116.288 115.700 -0.066 0.000 2.588 25 S HA 0.819 5.342 4.470 0.088 0.000 0.275 25 S C 0.415 174.965 174.600 -0.083 0.000 1.130 25 S CA 0.156 58.316 58.200 -0.066 0.000 0.855 25 S CB 1.421 64.585 63.200 -0.060 0.000 1.116 25 S HN 2.564 nan 8.310 nan 0.000 0.472 26 G N 0.367 109.133 108.800 -0.058 0.000 2.238 26 G HA2 -0.013 4.000 3.960 0.088 0.000 0.217 26 G HA3 -0.013 4.000 3.960 0.088 0.000 0.217 26 G C -0.318 174.562 174.900 -0.033 0.000 0.996 26 G CA 0.382 45.446 45.100 -0.059 0.000 0.632 26 G HN 1.053 nan 8.290 nan 0.000 0.503 27 D N -1.109 119.285 120.400 -0.010 0.000 2.713 27 D HA 0.478 5.171 4.640 0.088 0.000 0.306 27 D C -0.293 176.110 176.300 0.171 0.000 1.299 27 D CA 0.359 54.413 54.000 0.090 0.000 0.823 27 D CB 0.441 41.342 40.800 0.168 0.000 1.353 27 D HN 0.015 nan 8.370 nan 0.000 0.447 28 T N 2.140 116.853 114.554 0.266 0.000 2.761 28 T HA 0.057 4.460 4.350 0.088 0.000 0.287 28 T C 1.183 176.135 174.700 0.420 0.000 0.931 28 T CA -0.015 62.260 62.100 0.292 0.000 1.164 28 T CB -0.316 68.704 68.868 0.253 0.000 0.876 28 T HN 0.269 nan 8.240 nan 0.000 0.534 29 F N 4.942 125.007 119.950 0.191 0.000 2.043 29 F HA -0.195 4.384 4.527 0.087 0.000 0.297 29 F C 2.023 178.018 175.800 0.326 0.000 1.118 29 F CA 1.679 59.816 58.000 0.228 0.000 1.202 29 F CB -0.410 38.660 39.000 0.116 0.000 0.965 29 F HN 0.712 nan 8.300 nan 0.000 0.482 30 I N -1.237 119.502 120.570 0.282 0.000 2.953 30 I HA -0.176 4.047 4.170 0.088 0.000 0.271 30 I C 1.535 177.692 176.117 0.065 0.000 1.286 30 I CA 1.195 62.561 61.300 0.111 0.000 1.449 30 I CB -0.685 37.400 38.000 0.141 0.000 1.086 30 I HN 0.149 nan 8.210 nan 0.000 0.483 31 R N -0.203 120.396 120.500 0.164 0.000 2.388 31 R HA 0.259 4.652 4.340 0.088 0.000 0.247 31 R C -0.849 175.327 176.300 -0.206 0.000 0.931 31 R CA 0.004 56.100 56.100 -0.006 0.000 1.082 31 R CB 0.157 30.522 30.300 0.109 0.000 1.135 31 R HN 0.331 nan 8.270 nan 0.000 0.525 32 Y N -0.606 119.581 120.300 -0.188 0.000 2.545 32 Y HA 0.254 4.857 4.550 0.088 0.000 0.348 32 Y C 0.246 175.816 175.900 -0.550 0.000 1.002 32 Y CA -1.309 56.556 58.100 -0.390 0.000 1.039 32 Y CB 1.946 40.085 38.460 -0.535 0.000 1.271 32 Y HN -0.144 nan 8.280 nan 0.000 0.467 33 S N 1.355 116.775 115.700 -0.467 0.000 2.501 33 S HA 0.841 5.364 4.470 0.088 0.000 0.301 33 S C -1.319 172.912 174.600 -0.615 0.000 1.096 33 S CA -0.590 57.404 58.200 -0.345 0.000 1.063 33 S CB 0.783 63.875 63.200 -0.181 0.000 1.042 33 S HN 0.349 nan 8.310 nan 0.000 0.494 34 F N 0.522 120.406 119.950 -0.109 0.000 2.546 34 F HA 0.665 5.244 4.527 0.087 0.000 0.320 34 F C 0.627 176.315 175.800 -0.186 0.000 1.076 34 F CA -0.514 57.382 58.000 -0.175 0.000 0.928 34 F CB 2.625 41.503 39.000 -0.203 0.000 1.189 34 F HN 0.579 nan 8.300 nan 0.000 0.465 35 T N 0.536 115.002 114.554 -0.148 0.000 2.907 35 T HA 0.404 4.807 4.350 0.088 0.000 0.292 35 T C -1.673 172.819 174.700 -0.346 0.000 1.043 35 T CA -0.722 61.261 62.100 -0.194 0.000 1.003 35 T CB 1.166 69.948 68.868 -0.143 0.000 1.084 35 T HN 0.424 nan 8.240 nan 0.000 0.483 36 W N 1.401 122.618 121.300 -0.137 0.000 2.532 36 W HA 0.666 5.377 4.660 0.084 0.000 0.321 36 W C -0.976 175.535 176.519 -0.013 0.000 1.037 36 W CA -0.576 56.761 57.345 -0.012 0.000 1.220 36 W CB 1.465 30.948 29.460 0.039 0.000 1.361 36 W HN 0.336 nan 8.180 nan 0.000 0.468 37 V N 4.239 124.366 119.914 0.354 0.000 2.604 37 V HA 0.625 4.798 4.120 0.088 0.000 0.305 37 V C -0.262 176.065 176.094 0.388 0.000 1.043 37 V CA -1.234 61.278 62.300 0.354 0.000 0.888 37 V CB 1.758 33.838 31.823 0.427 0.000 0.995 37 V HN 0.574 nan 8.190 nan 0.000 0.429 38 R N 2.710 123.337 120.500 0.212 0.000 2.832 38 R HA 0.840 5.233 4.340 0.088 0.000 0.271 38 R C -0.851 175.470 176.300 0.035 0.000 0.996 38 R CA -0.823 55.232 56.100 -0.076 0.000 0.977 38 R CB 1.816 31.845 30.300 -0.451 0.000 1.168 38 R HN 0.650 nan 8.270 nan 0.000 0.482 39 Q N 1.584 121.351 119.800 -0.054 0.000 2.309 39 Q HA 0.486 4.879 4.340 0.088 0.000 0.254 39 Q C -1.474 174.516 176.000 -0.017 0.000 0.938 39 Q CA -0.615 55.219 55.803 0.052 0.000 0.789 39 Q CB 2.041 30.904 28.738 0.208 0.000 1.313 39 Q HN 0.911 nan 8.270 nan 0.000 0.438 40 A N 4.811 127.632 122.820 0.001 0.000 2.366 40 A HA 0.556 4.929 4.320 0.088 0.000 0.249 40 A C -2.213 175.399 177.584 0.046 0.000 1.084 40 A CA -1.084 50.962 52.037 0.016 0.000 0.794 40 A CB -0.127 18.895 19.000 0.036 0.000 1.034 40 A HN 0.632 nan 8.150 nan 0.000 0.491 41 P HA 0.068 nan 4.420 nan 0.000 0.261 41 P C 0.857 178.199 177.300 0.071 0.000 1.183 41 P CA 1.666 64.810 63.100 0.072 0.000 0.761 41 P CB 0.385 32.142 31.700 0.095 0.000 0.785 42 G N 1.765 110.607 108.800 0.069 0.000 2.189 42 G HA2 -0.213 3.800 3.960 0.088 0.000 0.267 42 G HA3 -0.213 3.800 3.960 0.088 0.000 0.267 42 G C 0.220 175.155 174.900 0.058 0.000 0.975 42 G CA 0.100 45.238 45.100 0.063 0.000 0.644 42 G HN 0.575 nan 8.290 nan 0.000 0.537 43 Q N -0.136 119.700 119.800 0.060 0.000 2.427 43 Q HA 0.699 5.092 4.340 0.088 0.000 0.232 43 Q C 1.025 177.064 176.000 0.065 0.000 1.018 43 Q CA 0.019 55.858 55.803 0.059 0.000 0.965 43 Q CB 0.345 29.119 28.738 0.060 0.000 1.232 43 Q HN 0.461 nan 8.270 nan 0.000 0.510 44 G N -0.405 108.436 108.800 0.068 0.000 2.525 44 G HA2 0.530 4.543 3.960 0.088 0.000 0.287 44 G HA3 0.530 4.543 3.960 0.088 0.000 0.287 44 G C -0.528 174.432 174.900 0.101 0.000 1.350 44 G CA -0.625 44.519 45.100 0.074 0.000 1.039 44 G HN 0.315 nan 8.290 nan 0.000 0.513 45 L N -0.236 121.057 121.223 0.115 0.000 2.375 45 L HA 0.425 4.818 4.340 0.088 0.000 0.271 45 L C 0.036 177.018 176.870 0.187 0.000 1.107 45 L CA -0.141 54.801 54.840 0.170 0.000 0.806 45 L CB 1.187 43.354 42.059 0.180 0.000 1.146 45 L HN 0.487 nan 8.230 nan 0.000 0.447 46 E N 1.373 121.705 120.200 0.220 0.000 2.246 46 E HA 0.142 4.545 4.350 0.088 0.000 0.266 46 E C -1.635 175.153 176.600 0.313 0.000 0.880 46 E CA -0.675 55.869 56.400 0.239 0.000 0.762 46 E CB 2.066 31.876 29.700 0.184 0.000 1.180 46 E HN 0.392 nan 8.360 nan 0.000 0.416 47 W N 5.243 126.630 121.300 0.145 0.000 2.304 47 W HA 0.131 4.842 4.660 0.086 0.000 0.313 47 W C 0.333 176.955 176.519 0.171 0.000 1.323 47 W CA 0.226 57.660 57.345 0.148 0.000 1.223 47 W CB 0.519 30.042 29.460 0.105 0.000 1.237 47 W HN 0.685 nan 8.180 nan 0.000 0.535 48 M N 4.127 123.635 119.600 -0.153 0.000 2.738 48 M HA 0.349 4.882 4.480 0.088 0.000 0.256 48 M C 1.021 177.084 176.300 -0.396 0.000 1.253 48 M CA 1.026 56.274 55.300 -0.087 0.000 1.223 48 M CB 0.032 32.690 32.600 0.096 0.000 1.263 48 M HN 0.494 nan 8.290 nan 0.000 0.521 49 G N 0.293 108.598 108.800 -0.824 0.000 2.451 49 G HA2 0.567 4.580 3.960 0.088 0.000 0.292 49 G HA3 0.567 4.580 3.960 0.088 0.000 0.292 49 G C -1.962 172.499 174.900 -0.731 0.000 1.427 49 G CA -0.787 43.773 45.100 -0.901 0.000 0.792 49 G HN 0.215 nan 8.290 nan 0.000 0.498 50 R N -0.151 120.104 120.500 -0.408 0.000 2.604 50 R HA 0.723 5.116 4.340 0.088 0.000 0.281 50 R C -1.103 175.176 176.300 -0.035 0.000 1.020 50 R CA -0.751 55.300 56.100 -0.082 0.000 0.899 50 R CB 1.997 32.403 30.300 0.177 0.000 1.205 50 R HN 0.678 nan 8.270 nan 0.000 0.450 51 I N 1.218 121.805 120.570 0.029 0.000 4.412 51 I HA 0.519 4.742 4.170 0.088 0.000 0.217 51 I C -0.309 175.837 176.117 0.048 0.000 1.248 51 I CA -0.423 60.891 61.300 0.025 0.000 1.427 51 I CB 2.235 40.286 38.000 0.085 0.000 1.430 51 I HN 0.815 nan 8.210 nan 0.000 0.486 52 T N -0.108 114.456 114.554 0.018 0.000 3.464 52 T HA 0.125 4.528 4.350 0.088 0.000 0.222 52 T C 1.250 175.967 174.700 0.027 0.000 0.982 52 T CA 0.560 62.668 62.100 0.012 0.000 1.132 52 T CB -0.367 68.442 68.868 -0.099 0.000 1.226 52 T HN 0.503 nan 8.240 nan 0.000 0.346 53 I N 1.602 122.177 120.570 0.008 0.000 2.181 53 I HA -0.151 4.072 4.170 0.088 0.000 0.247 53 I C 1.720 177.854 176.117 0.028 0.000 1.081 53 I CA 1.551 62.867 61.300 0.025 0.000 1.340 53 I CB -0.226 37.775 38.000 0.001 0.000 1.036 53 I HN 0.148 nan 8.210 nan 0.000 0.417 54 L N -0.005 121.227 121.223 0.016 0.000 2.375 54 L HA 0.037 4.429 4.340 0.088 0.000 0.215 54 L C 1.024 177.906 176.870 0.020 0.000 1.108 54 L CA 1.186 56.035 54.840 0.016 0.000 0.830 54 L CB -0.742 41.323 42.059 0.010 0.000 0.959 54 L HN 0.412 nan 8.230 nan 0.000 0.457 55 D N 0.156 120.572 120.400 0.027 0.000 2.716 55 D HA -0.179 4.514 4.640 0.088 0.000 0.239 55 D C -0.768 175.534 176.300 0.003 0.000 1.125 55 D CA 0.242 54.263 54.000 0.036 0.000 0.681 55 D CB -0.594 40.237 40.800 0.052 0.000 1.070 55 D HN 0.028 nan 8.370 nan 0.000 0.432 56 V N 0.790 120.682 119.914 -0.035 0.000 2.531 56 V HA 0.780 4.953 4.120 0.088 0.000 0.301 56 V C 0.334 176.293 176.094 -0.224 0.000 1.034 56 V CA -0.075 62.151 62.300 -0.122 0.000 0.865 56 V CB 1.753 33.499 31.823 -0.129 0.000 0.995 56 V HN 0.406 nan 8.190 nan 0.000 0.424 57 A N 3.823 126.456 122.820 -0.312 0.000 2.350 57 A HA 0.879 5.252 4.320 0.088 0.000 0.324 57 A C -1.036 176.092 177.584 -0.760 0.000 1.118 57 A CA -0.486 51.284 52.037 -0.446 0.000 0.783 57 A CB 0.877 19.669 19.000 -0.346 0.000 1.236 57 A HN 0.970 nan 8.150 nan 0.000 0.457 58 H N -0.388 118.404 119.070 -0.464 0.000 2.569 58 H HA 0.633 5.242 4.556 0.088 0.000 0.357 58 H C -1.392 173.584 175.328 -0.586 0.000 1.153 58 H CA -0.008 55.843 56.048 -0.328 0.000 1.193 58 H CB 1.541 31.308 29.762 0.007 0.000 1.602 58 H HN 0.676 nan 8.280 nan 0.000 0.523 59 Y N -0.193 120.233 120.300 0.209 0.000 2.633 59 Y HA 0.608 5.210 4.550 0.087 0.000 0.339 59 Y C 0.102 176.136 175.900 0.223 0.000 1.045 59 Y CA -1.429 56.726 58.100 0.091 0.000 1.098 59 Y CB 1.275 39.760 38.460 0.042 0.000 1.296 59 Y HN 0.687 nan 8.280 nan 0.000 0.494 60 A N 1.571 124.603 122.820 0.352 0.000 2.340 60 A HA 0.429 4.802 4.320 0.088 0.000 0.268 60 A C -1.960 175.719 177.584 0.159 0.000 1.100 60 A CA -1.249 50.989 52.037 0.335 0.000 0.803 60 A CB -0.055 19.128 19.000 0.306 0.000 1.043 60 A HN 0.620 nan 8.150 nan 0.000 0.488 61 P HA -0.204 nan 4.420 nan 0.000 0.203 61 P C 0.211 177.447 177.300 -0.107 0.000 1.002 61 P CA 1.327 64.335 63.100 -0.152 0.000 0.964 61 P CB -0.275 31.146 31.700 -0.466 0.000 0.727 62 H N -0.322 118.811 119.070 0.105 0.000 5.271 62 H HA 0.007 4.616 4.556 0.087 0.000 0.157 62 H C 1.233 176.602 175.328 0.069 0.000 0.680 62 H CA 0.648 56.742 56.048 0.078 0.000 1.275 62 H CB -1.534 28.273 29.762 0.075 0.000 1.393 62 H HN 0.240 nan 8.280 nan 0.000 0.983 63 L N -0.253 121.034 121.223 0.107 0.000 2.642 63 L HA -0.013 4.380 4.340 0.088 0.000 0.233 63 L C 0.880 177.758 176.870 0.012 0.000 1.077 63 L CA 0.060 54.933 54.840 0.056 0.000 0.879 63 L CB 0.105 42.174 42.059 0.017 0.000 1.151 63 L HN 0.304 nan 8.230 nan 0.000 0.495 64 Q N 0.516 120.328 119.800 0.020 0.000 2.437 64 Q HA -0.235 4.158 4.340 0.088 0.000 0.354 64 Q C 0.712 176.685 176.000 -0.044 0.000 1.402 64 Q CA 0.428 56.233 55.803 0.003 0.000 1.020 64 Q CB -2.611 26.141 28.738 0.023 0.000 1.220 64 Q HN 0.519 nan 8.270 nan 0.000 0.368 65 G N 0.931 109.674 108.800 -0.095 0.000 2.380 65 G HA2 -0.372 3.641 3.960 0.088 0.000 0.298 65 G HA3 -0.372 3.641 3.960 0.088 0.000 0.298 65 G C 0.749 175.561 174.900 -0.147 0.000 0.989 65 G CA 0.804 45.813 45.100 -0.152 0.000 0.836 65 G HN 0.649 nan 8.290 nan 0.000 0.511 66 R N -1.202 119.221 120.500 -0.129 0.000 2.317 66 R HA 0.344 4.737 4.340 0.088 0.000 0.208 66 R C 0.681 176.892 176.300 -0.148 0.000 0.914 66 R CA 0.642 56.679 56.100 -0.106 0.000 1.060 66 R CB 0.631 30.894 30.300 -0.061 0.000 1.015 66 R HN 0.455 nan 8.270 nan 0.000 0.498 67 V N -0.085 119.692 119.914 -0.228 0.000 2.789 67 V HA 0.495 4.668 4.120 0.088 0.000 0.311 67 V C -1.219 174.637 176.094 -0.396 0.000 1.073 67 V CA -0.285 61.857 62.300 -0.263 0.000 0.921 67 V CB 2.438 34.139 31.823 -0.203 0.000 1.009 67 V HN -0.065 nan 8.190 nan 0.000 0.426 68 T N 7.405 121.823 114.554 -0.227 0.000 2.991 68 T HA 0.586 4.989 4.350 0.088 0.000 0.303 68 T C -0.839 173.894 174.700 0.055 0.000 1.015 68 T CA -0.119 61.923 62.100 -0.096 0.000 1.007 68 T CB 1.167 69.989 68.868 -0.076 0.000 1.034 68 T HN 0.598 nan 8.240 nan 0.000 0.446 69 I N 3.778 124.514 120.570 0.277 0.000 2.378 69 I HA 0.532 4.755 4.170 0.088 0.000 0.291 69 I C 0.503 176.743 176.117 0.204 0.000 0.992 69 I CA -0.493 60.936 61.300 0.214 0.000 1.154 69 I CB 1.818 39.982 38.000 0.272 0.000 1.315 69 I HN 0.695 nan 8.210 nan 0.000 0.448 70 T N 2.472 117.157 114.554 0.219 0.000 2.887 70 T HA 0.907 5.310 4.350 0.088 0.000 0.292 70 T C -0.736 174.135 174.700 0.285 0.000 1.087 70 T CA -0.955 61.275 62.100 0.217 0.000 1.009 70 T CB 2.232 71.206 68.868 0.176 0.000 1.203 70 T HN 0.629 nan 8.240 nan 0.000 0.518 71 A N 0.526 123.499 122.820 0.256 0.000 2.414 71 A HA 0.700 5.073 4.320 0.088 0.000 0.306 71 A C -1.233 176.521 177.584 0.284 0.000 1.054 71 A CA -0.713 51.491 52.037 0.279 0.000 0.724 71 A CB 1.589 20.750 19.000 0.270 0.000 1.267 71 A HN 0.910 nan 8.150 nan 0.000 0.418 72 D N 2.007 122.556 120.400 0.248 0.000 2.464 72 D HA 0.240 4.933 4.640 0.088 0.000 0.243 72 D C 0.500 176.790 176.300 -0.016 0.000 1.104 72 D CA -0.299 53.792 54.000 0.152 0.000 0.883 72 D CB 0.882 41.814 40.800 0.221 0.000 1.050 72 D HN 0.572 nan 8.370 nan 0.000 0.524 73 K N 0.807 121.259 120.400 0.087 0.000 2.103 73 K HA -0.118 4.255 4.320 0.088 0.000 0.207 73 K C 1.957 178.482 176.600 -0.125 0.000 1.048 73 K CA 1.055 57.370 56.287 0.047 0.000 0.930 73 K CB 0.191 32.791 32.500 0.166 0.000 0.716 73 K HN 0.227 nan 8.250 nan 0.000 0.444 74 S N 0.629 116.287 115.700 -0.070 0.000 2.351 74 S HA -0.147 4.376 4.470 0.088 0.000 0.220 74 S C 2.123 176.640 174.600 -0.139 0.000 1.035 74 S CA 2.092 60.248 58.200 -0.073 0.000 1.031 74 S CB -0.502 62.679 63.200 -0.032 0.000 0.928 74 S HN 0.577 nan 8.310 nan 0.000 0.433 75 T N -1.242 113.212 114.554 -0.167 0.000 3.107 75 T HA 0.281 4.684 4.350 0.088 0.000 0.249 75 T C 0.671 175.135 174.700 -0.393 0.000 1.096 75 T CA 0.675 62.656 62.100 -0.198 0.000 1.012 75 T CB -0.053 68.755 68.868 -0.101 0.000 0.977 75 T HN 0.255 nan 8.240 nan 0.000 0.527 76 S N 0.783 116.058 115.700 -0.708 0.000 3.628 76 S HA -0.147 4.376 4.470 0.088 0.000 0.373 76 S C -0.090 173.872 174.600 -1.063 0.000 0.968 76 S CA 0.825 58.109 58.200 -1.525 0.000 1.215 76 S CB -1.978 60.718 63.200 -0.841 0.000 0.912 76 S HN 0.832 nan 8.310 nan 0.000 0.495 77 T N 1.838 115.958 114.554 -0.723 0.000 2.876 77 T HA 0.635 5.038 4.350 0.088 0.000 0.289 77 T C -0.299 174.129 174.700 -0.454 0.000 1.014 77 T CA -0.543 61.257 62.100 -0.501 0.000 0.986 77 T CB 1.914 70.493 68.868 -0.481 0.000 1.021 77 T HN 0.241 nan 8.240 nan 0.000 0.458 78 V N 2.933 122.556 119.914 -0.485 0.000 2.581 78 V HA 0.592 4.765 4.120 0.088 0.000 0.303 78 V C -1.296 174.638 176.094 -0.267 0.000 1.041 78 V CA -0.778 61.369 62.300 -0.255 0.000 0.907 78 V CB 1.154 32.839 31.823 -0.229 0.000 0.994 78 V HN 0.819 nan 8.190 nan 0.000 0.442 79 Y N 3.315 123.771 120.300 0.260 0.000 2.499 79 Y HA 0.662 5.265 4.550 0.088 0.000 0.347 79 Y C -0.262 175.568 175.900 -0.117 0.000 0.987 79 Y CA -0.824 57.340 58.100 0.108 0.000 1.044 79 Y CB 2.008 40.470 38.460 0.004 0.000 1.245 79 Y HN 0.433 nan 8.280 nan 0.000 0.461 80 L N 2.917 123.891 121.223 -0.416 0.000 2.343 80 L HA 0.518 4.911 4.340 0.088 0.000 0.278 80 L C -0.909 175.683 176.870 -0.463 0.000 0.996 80 L CA -0.368 53.971 54.840 -0.835 0.000 0.831 80 L CB 1.302 42.224 42.059 -1.895 0.000 1.232 80 L HN 0.741 nan 8.230 nan 0.000 0.413 81 E N 4.950 124.974 120.200 -0.293 0.000 2.212 81 E HA 0.730 5.133 4.350 0.088 0.000 0.270 81 E C -1.581 174.876 176.600 -0.238 0.000 0.956 81 E CA -0.718 55.545 56.400 -0.229 0.000 0.825 81 E CB 2.351 31.960 29.700 -0.152 0.000 1.167 81 E HN 0.561 nan 8.360 nan 0.000 0.400 82 L N 2.240 123.451 121.223 -0.021 0.000 2.643 82 L HA 0.424 4.817 4.340 0.088 0.000 0.257 82 L C -0.706 176.172 176.870 0.013 0.000 0.922 82 L CA -0.627 54.211 54.840 -0.004 0.000 0.909 82 L CB 2.116 44.169 42.059 -0.009 0.000 1.424 82 L HN 0.418 nan 8.230 nan 0.000 0.422 83 R N -0.001 120.517 120.500 0.030 0.000 2.787 83 R HA 0.413 4.805 4.340 0.088 0.000 0.271 83 R C 0.963 177.293 176.300 0.050 0.000 0.993 83 R CA -0.193 55.926 56.100 0.033 0.000 0.993 83 R CB 2.003 32.323 30.300 0.034 0.000 1.155 83 R HN 0.788 nan 8.270 nan 0.000 0.486 84 S N 0.118 115.844 115.700 0.044 0.000 2.400 84 S HA -0.167 4.356 4.470 0.088 0.000 0.232 84 S C 1.077 175.721 174.600 0.073 0.000 1.025 84 S CA 1.634 59.869 58.200 0.059 0.000 0.993 84 S CB -0.235 62.986 63.200 0.036 0.000 0.808 84 S HN 0.773 nan 8.310 nan 0.000 0.478 85 D N 0.519 120.956 120.400 0.062 0.000 2.344 85 D HA 0.078 4.771 4.640 0.088 0.000 0.242 85 D C 0.306 176.661 176.300 0.092 0.000 1.159 85 D CA 0.019 54.061 54.000 0.070 0.000 0.859 85 D CB -0.297 40.535 40.800 0.054 0.000 0.925 85 D HN 0.262 nan 8.370 nan 0.000 0.510 86 D N -0.121 120.346 120.400 0.112 0.000 2.367 86 D HA 0.001 4.694 4.640 0.088 0.000 0.207 86 D C 0.061 176.495 176.300 0.223 0.000 1.034 86 D CA 0.296 54.395 54.000 0.166 0.000 0.861 86 D CB 0.193 41.074 40.800 0.135 0.000 0.943 86 D HN 0.069 nan 8.370 nan 0.000 0.515 87 T N 1.495 116.148 114.554 0.166 0.000 2.871 87 T HA 0.416 4.819 4.350 0.088 0.000 0.296 87 T C 0.216 174.996 174.700 0.133 0.000 0.998 87 T CA 0.331 62.534 62.100 0.171 0.000 1.162 87 T CB 0.570 69.532 68.868 0.157 0.000 0.947 87 T HN 0.190 nan 8.240 nan 0.000 0.536 88 A N 3.121 126.022 122.820 0.134 0.000 2.441 88 A HA 0.542 4.915 4.320 0.088 0.000 0.295 88 A C -1.225 176.324 177.584 -0.057 0.000 0.992 88 A CA -0.849 51.169 52.037 -0.031 0.000 0.603 88 A CB 0.593 19.458 19.000 -0.225 0.000 1.385 88 A HN 0.568 nan 8.150 nan 0.000 0.470 89 V N 0.856 120.662 119.914 -0.181 0.000 2.439 89 V HA 0.481 4.654 4.120 0.088 0.000 0.282 89 V C -1.024 174.825 176.094 -0.408 0.000 1.039 89 V CA -0.005 62.156 62.300 -0.231 0.000 0.913 89 V CB 0.804 32.430 31.823 -0.328 0.000 0.983 89 V HN 0.659 nan 8.190 nan 0.000 0.460 90 Y N 4.167 124.360 120.300 -0.177 0.000 2.331 90 Y HA 0.604 5.210 4.550 0.093 0.000 0.338 90 Y C -0.281 175.641 175.900 0.037 0.000 0.992 90 Y CA -0.433 57.692 58.100 0.042 0.000 1.121 90 Y CB 1.461 39.995 38.460 0.124 0.000 1.184 90 Y HN 0.490 nan 8.280 nan 0.000 0.469 91 F N 2.179 122.403 119.950 0.457 0.000 2.469 91 F HA 0.475 5.049 4.527 0.077 0.000 0.332 91 F C -0.038 175.810 175.800 0.081 0.000 1.103 91 F CA -1.124 57.080 58.000 0.341 0.000 0.979 91 F CB 1.196 40.466 39.000 0.450 0.000 1.137 91 F HN 0.419 nan 8.300 nan 0.000 0.463 92 c N 3.734 122.292 118.600 -0.069 0.000 2.319 92 c HA 0.951 5.574 4.570 0.088 0.000 0.335 92 c C -0.276 173.552 174.090 -0.437 0.000 1.274 92 c CA -0.127 55.705 56.329 -0.829 0.000 1.806 92 c CB -0.908 40.995 42.510 -1.011 0.000 2.329 92 c HN 0.962 nan 8.230 nan 0.000 0.524 93 A N 4.188 126.671 122.820 -0.561 0.000 2.566 93 A HA 1.020 5.393 4.320 0.088 0.000 0.292 93 A C -0.365 176.993 177.584 -0.378 0.000 1.112 93 A CA 0.066 51.726 52.037 -0.628 0.000 0.707 93 A CB 1.492 19.641 19.000 -1.417 0.000 1.302 93 A HN 1.894 nan 8.150 nan 0.000 0.409 94 G N -1.391 107.210 108.800 -0.333 0.000 2.660 94 G HA2 0.708 4.721 3.960 0.088 0.000 0.290 94 G HA3 0.708 4.721 3.960 0.088 0.000 0.290 94 G C -1.870 172.920 174.900 -0.184 0.000 1.432 94 G CA 0.008 44.882 45.100 -0.377 0.000 0.807 94 G HN 1.822 nan 8.290 nan 0.000 0.485 95 V N -0.398 119.418 119.914 -0.162 0.000 3.087 95 V HA 0.678 4.851 4.120 0.088 0.000 0.306 95 V C -1.570 174.456 176.094 -0.115 0.000 1.187 95 V CA -1.034 61.240 62.300 -0.044 0.000 0.999 95 V CB 2.054 33.802 31.823 -0.126 0.000 1.049 95 V HN 0.951 nan 8.190 nan 0.000 0.431 96 Y N 3.168 123.244 120.300 -0.373 0.000 2.359 96 Y HA 0.402 5.004 4.550 0.088 0.000 0.330 96 Y C 1.106 176.733 175.900 -0.454 0.000 1.143 96 Y CA 0.137 57.741 58.100 -0.827 0.000 1.318 96 Y CB 1.304 39.416 38.460 -0.580 0.000 1.234 96 Y HN 0.736 nan 8.280 nan 0.000 0.522 97 E N 3.679 123.293 120.200 -0.976 0.000 2.511 97 E HA 0.288 4.691 4.350 0.088 0.000 0.209 97 E C 0.844 176.988 176.600 -0.759 0.000 0.986 97 E CA 0.624 56.629 56.400 -0.658 0.000 0.974 97 E CB 0.494 29.940 29.700 -0.423 0.000 1.030 97 E HN 0.959 nan 8.360 nan 0.000 0.490 98 G N 1.769 109.728 108.800 -1.401 0.000 2.396 98 G HA2 -0.193 3.820 3.960 0.088 0.000 0.254 98 G HA3 -0.193 3.820 3.960 0.088 0.000 0.254 98 G C -0.507 174.116 174.900 -0.461 0.000 1.248 98 G CA -0.627 43.995 45.100 -0.795 0.000 1.033 98 G HN 0.088 nan 8.290 nan 0.000 0.502 99 E N 0.391 120.491 120.200 -0.166 0.000 2.330 99 E HA 0.214 4.617 4.350 0.088 0.000 0.210 99 E C 0.168 176.723 176.600 -0.076 0.000 1.256 99 E CA 0.028 56.393 56.400 -0.058 0.000 1.346 99 E CB -0.190 29.510 29.700 -0.001 0.000 1.308 99 E HN 0.336 nan 8.360 nan 0.000 0.441 100 L N 1.447 122.672 121.223 0.003 0.000 2.259 100 L HA 0.215 4.608 4.340 0.088 0.000 0.288 100 L C 1.170 178.051 176.870 0.018 0.000 1.051 100 L CA -0.487 54.278 54.840 -0.125 0.000 0.824 100 L CB 0.849 42.682 42.059 -0.376 0.000 1.206 100 L HN -0.076 nan 8.230 nan 0.000 0.429 101 K N 1.902 122.228 120.400 -0.123 0.000 2.078 101 K HA 0.086 4.458 4.320 0.088 0.000 0.203 101 K C 0.643 177.157 176.600 -0.144 0.000 1.043 101 K CA 1.178 57.358 56.287 -0.179 0.000 0.960 101 K CB 0.328 32.568 32.500 -0.433 0.000 0.761 101 K HN 0.420 nan 8.250 nan 0.000 0.448 102 H N -1.093 118.023 119.070 0.077 0.000 2.473 102 H HA 0.231 4.840 4.556 0.088 0.000 0.327 102 H C -0.751 174.589 175.328 0.020 0.000 1.105 102 H CA -0.450 55.666 56.048 0.113 0.000 1.280 102 H CB 0.479 30.273 29.762 0.052 0.000 1.450 102 H HN 0.121 nan 8.280 nan 0.000 0.492 103 W N 0.346 121.707 121.300 0.103 0.000 2.936 103 W HA 0.474 5.190 4.660 0.094 0.000 0.338 103 W C 0.546 177.110 176.519 0.075 0.000 1.121 103 W CA -0.768 56.605 57.345 0.047 0.000 1.209 103 W CB 1.492 30.932 29.460 -0.034 0.000 1.420 103 W HN 0.722 nan 8.180 nan 0.000 0.516 104 G N 1.182 110.177 108.800 0.325 0.000 2.580 104 G HA2 0.256 4.269 3.960 0.088 0.000 0.278 104 G HA3 0.256 4.269 3.960 0.088 0.000 0.278 104 G C 0.621 175.744 174.900 0.371 0.000 1.212 104 G CA -0.375 44.878 45.100 0.255 0.000 0.939 104 G HN 0.522 nan 8.290 nan 0.000 0.513 105 Q N -0.289 119.678 119.800 0.278 0.000 2.435 105 Q HA 0.239 4.632 4.340 0.088 0.000 0.207 105 Q C 0.828 177.046 176.000 0.364 0.000 0.956 105 Q CA 1.008 56.985 55.803 0.290 0.000 0.917 105 Q CB -0.190 28.647 28.738 0.166 0.000 0.997 105 Q HN 1.787 nan 8.270 nan 0.000 0.497 106 G N 0.103 109.072 108.800 0.281 0.000 2.675 106 G HA2 -0.112 3.901 3.960 0.088 0.000 0.686 106 G HA3 -0.112 3.901 3.960 0.088 0.000 0.686 106 G C -0.956 173.916 174.900 -0.046 0.000 1.215 106 G CA -0.303 44.724 45.100 -0.121 0.000 0.777 106 G HN 0.190 nan 8.290 nan 0.000 0.638 107 T N 1.789 116.307 114.554 -0.060 0.000 2.890 107 T HA 0.499 4.902 4.350 0.088 0.000 0.295 107 T C -0.052 174.670 174.700 0.037 0.000 0.993 107 T CA -0.472 61.648 62.100 0.035 0.000 0.979 107 T CB 1.555 70.490 68.868 0.110 0.000 0.967 107 T HN 1.181 nan 8.240 nan 0.000 0.441 108 L N 5.156 126.387 121.223 0.013 0.000 2.367 108 L HA 0.595 4.987 4.340 0.088 0.000 0.275 108 L C -0.818 176.093 176.870 0.068 0.000 1.129 108 L CA 0.119 54.977 54.840 0.031 0.000 0.839 108 L CB 0.513 42.570 42.059 -0.004 0.000 1.133 108 L HN 0.445 nan 8.230 nan 0.000 0.453 109 V N 4.692 124.687 119.914 0.135 0.000 2.409 109 V HA 0.411 4.584 4.120 0.088 0.000 0.290 109 V C -0.171 176.002 176.094 0.133 0.000 1.017 109 V CA -0.483 61.887 62.300 0.116 0.000 0.841 109 V CB 1.631 33.524 31.823 0.116 0.000 1.003 109 V HN 0.880 nan 8.190 nan 0.000 0.426 110 T N 4.655 119.268 114.554 0.097 0.000 2.758 110 T HA 0.526 4.929 4.350 0.088 0.000 0.285 110 T C -0.232 174.570 174.700 0.171 0.000 0.981 110 T CA -0.370 61.816 62.100 0.143 0.000 0.965 110 T CB 1.484 70.417 68.868 0.109 0.000 0.927 110 T HN 0.308 nan 8.240 nan 0.000 0.448 111 V N 3.368 123.386 119.914 0.174 0.000 2.347 111 V HA 0.766 4.939 4.120 0.088 0.000 0.280 111 V C 0.100 176.289 176.094 0.160 0.000 1.021 111 V CA -0.440 61.945 62.300 0.142 0.000 0.847 111 V CB 1.093 32.974 31.823 0.096 0.000 0.990 111 V HN 0.934 nan 8.190 nan 0.000 0.444 112 S N 2.652 118.451 115.700 0.165 0.000 2.543 112 S HA 0.336 4.859 4.470 0.088 0.000 0.274 112 S C 0.767 175.355 174.600 -0.021 0.000 1.149 112 S CA 0.128 58.371 58.200 0.071 0.000 0.866 112 S CB 2.093 65.360 63.200 0.112 0.000 1.111 112 S HN 0.940 nan 8.310 nan 0.000 0.457 113 S N 2.247 117.886 115.700 -0.101 0.000 2.527 113 S HA 0.360 4.883 4.470 0.088 0.000 0.222 113 S C 0.950 175.429 174.600 -0.201 0.000 0.985 113 S CA 0.320 58.457 58.200 -0.105 0.000 0.921 113 S CB -0.410 62.738 63.200 -0.086 0.000 0.772 113 S HN 1.215 nan 8.310 nan 0.000 0.529 114 A N 2.371 124.934 122.820 -0.428 0.000 2.445 114 A HA 0.535 4.908 4.320 0.088 0.000 0.242 114 A C 0.607 177.884 177.584 -0.512 0.000 1.075 114 A CA -0.124 51.518 52.037 -0.657 0.000 0.777 114 A CB 0.082 18.328 19.000 -1.258 0.000 1.013 114 A HN 0.686 nan 8.150 nan 0.000 0.493 115 S N 1.409 116.978 115.700 -0.218 0.000 2.525 115 S HA 0.533 5.056 4.470 0.088 0.000 0.290 115 S C 0.153 174.908 174.600 0.258 0.000 1.152 115 S CA -0.476 57.758 58.200 0.057 0.000 1.072 115 S CB 0.822 64.046 63.200 0.040 0.000 1.027 115 S HN 0.765 nan 8.310 nan 0.000 0.500 116 T N 3.068 117.881 114.554 0.432 0.000 2.897 116 T HA 0.098 4.501 4.350 0.088 0.000 0.304 116 T C 0.084 174.984 174.700 0.334 0.000 1.051 116 T CA 0.561 62.934 62.100 0.456 0.000 1.132 116 T CB -0.476 68.543 68.868 0.251 0.000 1.066 116 T HN 0.881 nan 8.240 nan 0.000 0.518 117 K N 0.719 121.346 120.400 0.378 0.000 2.570 117 K HA 0.563 4.936 4.320 0.088 0.000 0.256 117 K C -0.111 176.617 176.600 0.213 0.000 0.939 117 K CA -1.104 55.331 56.287 0.246 0.000 0.833 117 K CB 1.018 33.625 32.500 0.179 0.000 1.318 117 K HN 0.615 nan 8.250 nan 0.000 0.433 118 G N 2.821 111.718 108.800 0.162 0.000 2.594 118 G HA2 0.344 4.357 3.960 0.088 0.000 0.243 118 G HA3 0.344 4.357 3.960 0.088 0.000 0.243 118 G C -2.266 172.623 174.900 -0.018 0.000 1.229 118 G CA -0.989 44.156 45.100 0.076 0.000 0.843 118 G HN 0.559 nan 8.290 nan 0.000 0.578 119 P HA 0.291 nan 4.420 nan 0.000 0.284 119 P C -0.617 176.598 177.300 -0.143 0.000 1.258 119 P CA -0.495 62.558 63.100 -0.079 0.000 0.824 119 P CB 1.771 33.374 31.700 -0.162 0.000 1.038 120 S N 0.713 116.289 115.700 -0.207 0.000 2.475 120 S HA 0.326 4.849 4.470 0.088 0.000 0.281 120 S C 0.051 174.204 174.600 -0.745 0.000 1.198 120 S CA -0.522 57.409 58.200 -0.448 0.000 1.063 120 S CB 0.395 63.322 63.200 -0.455 0.000 0.972 120 S HN 0.193 nan 8.310 nan 0.000 0.486 121 V N 5.241 124.768 119.914 -0.643 0.000 2.347 121 V HA 0.490 4.663 4.120 0.088 0.000 0.280 121 V C -0.909 174.909 176.094 -0.460 0.000 1.021 121 V CA -0.588 61.422 62.300 -0.483 0.000 0.847 121 V CB 0.158 31.837 31.823 -0.240 0.000 0.990 121 V HN 0.672 nan 8.190 nan 0.000 0.444 122 F N 6.165 126.138 119.950 0.039 0.000 2.492 122 F HA 0.649 5.229 4.527 0.088 0.000 0.327 122 F C -2.094 173.744 175.800 0.064 0.000 1.079 122 F CA -3.171 54.857 58.000 0.046 0.000 0.967 122 F CB 1.644 40.672 39.000 0.047 0.000 1.169 122 F HN 0.272 nan 8.300 nan 0.000 0.472 123 P HA 0.200 nan 4.420 nan 0.000 0.285 123 P C -0.851 176.561 177.300 0.187 0.000 1.259 123 P CA -0.312 62.907 63.100 0.199 0.000 0.794 123 P CB 1.658 33.457 31.700 0.164 0.000 0.940 124 L N 3.304 124.642 121.223 0.192 0.000 2.407 124 L HA 0.397 4.789 4.340 0.088 0.000 0.261 124 L C 0.778 177.722 176.870 0.123 0.000 1.108 124 L CA -0.650 54.280 54.840 0.150 0.000 0.995 124 L CB -0.367 41.790 42.059 0.162 0.000 1.349 124 L HN 0.414 nan 8.230 nan 0.000 0.423 125 A N 4.588 127.469 122.820 0.101 0.000 2.425 125 A HA 0.609 4.982 4.320 0.088 0.000 0.249 125 A C -2.108 175.506 177.584 0.051 0.000 1.084 125 A CA -0.921 51.164 52.037 0.080 0.000 0.781 125 A CB -0.398 18.646 19.000 0.074 0.000 1.019 125 A HN 0.475 nan 8.150 nan 0.000 0.490 126 P HA 0.196 nan 4.420 nan 0.000 0.267 126 P C -0.267 177.044 177.300 0.018 0.000 1.209 126 P CA 0.369 63.477 63.100 0.012 0.000 0.763 126 P CB 0.819 32.518 31.700 -0.002 0.000 0.816 134 G N -0.541 108.256 108.800 -0.005 0.000 2.371 134 G HA2 0.354 4.367 3.960 0.088 0.000 0.205 134 G HA3 0.354 4.367 3.960 0.088 0.000 0.205 134 G C 0.021 174.914 174.900 -0.012 0.000 1.486 134 G CA 0.764 45.861 45.100 -0.005 0.000 0.553 134 G HN 0.308 nan 8.290 nan 0.000 1.124 135 T N 1.395 115.938 114.554 -0.020 0.000 2.797 135 T HA 0.710 5.113 4.350 0.088 0.000 0.279 135 T C -0.496 174.178 174.700 -0.043 0.000 0.991 135 T CA 0.135 62.214 62.100 -0.036 0.000 0.979 135 T CB 1.682 70.529 68.868 -0.035 0.000 0.943 135 T HN 0.521 nan 8.240 nan 0.000 0.444 136 A N 2.273 125.051 122.820 -0.070 0.000 2.355 136 A HA 0.915 5.288 4.320 0.088 0.000 0.324 136 A C -0.462 177.050 177.584 -0.121 0.000 1.117 136 A CA -0.842 51.148 52.037 -0.077 0.000 0.785 136 A CB 1.203 20.160 19.000 -0.072 0.000 1.254 136 A HN 0.984 nan 8.150 nan 0.000 0.453 137 A N 1.213 123.977 122.820 -0.094 0.000 2.330 137 A HA 0.810 5.183 4.320 0.088 0.000 0.327 137 A C -0.648 176.873 177.584 -0.105 0.000 1.155 137 A CA -0.408 51.563 52.037 -0.110 0.000 0.803 137 A CB 0.490 19.462 19.000 -0.048 0.000 1.208 137 A HN 2.008 nan 8.150 nan 0.000 0.477 138 L N -0.439 120.687 121.223 -0.162 0.000 2.491 138 L HA 1.085 5.478 4.340 0.088 0.000 0.254 138 L C -0.041 176.784 176.870 -0.075 0.000 1.048 138 L CA 0.006 54.793 54.840 -0.089 0.000 0.855 138 L CB 1.336 43.334 42.059 -0.101 0.000 1.466 138 L HN 1.322 nan 8.230 nan 0.000 0.409 139 G N -1.397 107.489 108.800 0.144 0.000 2.490 139 G HA2 0.583 4.596 3.960 0.088 0.000 0.308 139 G HA3 0.583 4.596 3.960 0.088 0.000 0.308 139 G C -2.026 173.162 174.900 0.480 0.000 1.286 139 G CA -0.320 44.998 45.100 0.363 0.000 0.825 139 G HN 0.822 nan 8.290 nan 0.000 0.479 140 c N -0.386 118.486 118.600 0.453 0.000 2.535 140 c HA 0.648 5.271 4.570 0.088 0.000 0.319 140 c C -0.546 173.664 174.090 0.200 0.000 1.171 140 c CA -0.570 55.907 56.329 0.247 0.000 1.394 140 c CB 0.695 43.248 42.510 0.071 0.000 1.990 140 c HN 0.773 nan 8.230 nan 0.000 0.466 141 L N 4.890 126.216 121.223 0.172 0.000 2.255 141 L HA 0.583 4.976 4.340 0.088 0.000 0.289 141 L C -0.402 176.505 176.870 0.062 0.000 1.046 141 L CA 0.279 55.220 54.840 0.168 0.000 0.816 141 L CB 0.867 43.075 42.059 0.249 0.000 1.197 141 L HN 0.529 nan 8.230 nan 0.000 0.427 142 V N 6.083 126.037 119.914 0.066 0.000 2.339 142 V HA 0.358 4.531 4.120 0.088 0.000 0.261 142 V C 0.270 176.428 176.094 0.107 0.000 1.058 142 V CA -0.509 61.790 62.300 -0.001 0.000 0.897 142 V CB 0.382 32.195 31.823 -0.017 0.000 1.052 142 V HN 0.760 nan 8.190 nan 0.000 0.480 143 K N 3.193 123.609 120.400 0.026 0.000 2.208 143 K HA 0.394 4.767 4.320 0.088 0.000 0.247 143 K C -0.623 176.048 176.600 0.119 0.000 0.953 143 K CA -0.628 55.732 56.287 0.121 0.000 0.837 143 K CB 1.142 33.751 32.500 0.182 0.000 1.131 143 K HN 0.650 nan 8.250 nan 0.000 0.431 144 D N 2.547 123.019 120.400 0.120 0.000 3.205 144 D HA -0.242 4.451 4.640 0.088 0.000 0.227 144 D C -1.170 175.203 176.300 0.123 0.000 1.171 144 D CA 1.284 55.329 54.000 0.075 0.000 0.929 144 D CB -1.193 39.650 40.800 0.073 0.000 0.900 144 D HN 0.501 nan 8.370 nan 0.000 0.404 145 Y N -0.794 119.539 120.300 0.055 0.000 2.576 145 Y HA 0.798 5.393 4.550 0.075 0.000 0.346 145 Y C -1.367 174.676 175.900 0.238 0.000 1.018 145 Y CA -1.836 56.254 58.100 -0.017 0.000 1.050 145 Y CB 1.720 40.002 38.460 -0.298 0.000 1.280 145 Y HN 0.028 nan 8.280 nan 0.000 0.474 146 F N 4.491 124.570 119.950 0.214 0.000 2.622 146 F HA 0.728 5.308 4.527 0.088 0.000 0.318 146 F C -3.177 172.883 175.800 0.434 0.000 1.135 146 F CA -1.889 56.295 58.000 0.306 0.000 1.015 146 F CB 2.542 41.648 39.000 0.178 0.000 1.275 146 F HN 0.482 nan 8.300 nan 0.000 0.457 147 P HA 0.309 nan 4.420 nan 0.000 0.341 147 P C -1.072 176.186 177.300 -0.070 0.000 1.255 147 P CA -0.323 62.380 63.100 -0.663 0.000 0.790 147 P CB 1.627 32.603 31.700 -1.206 0.000 1.437 148 E N 0.250 120.241 120.200 -0.348 0.000 2.392 148 E HA 0.236 4.639 4.350 0.088 0.000 0.259 148 E C -1.725 174.818 176.600 -0.094 0.000 1.108 148 E CA -0.918 55.359 56.400 -0.204 0.000 0.916 148 E CB -0.165 29.298 29.700 -0.396 0.000 0.989 148 E HN 0.413 nan 8.360 nan 0.000 0.432 149 P HA 0.366 nan 4.420 nan 0.000 0.292 149 P C -1.094 176.222 177.300 0.027 0.000 1.304 149 P CA -0.607 62.488 63.100 -0.007 0.000 0.848 149 P CB 1.595 33.274 31.700 -0.036 0.000 1.260 150 V N -0.818 119.065 119.914 -0.052 0.000 2.760 150 V HA 0.481 4.654 4.120 0.088 0.000 0.309 150 V C -0.875 175.150 176.094 -0.116 0.000 1.077 150 V CA -0.266 61.931 62.300 -0.172 0.000 0.910 150 V CB 2.192 33.635 31.823 -0.634 0.000 1.008 150 V HN 0.618 nan 8.190 nan 0.000 0.424 151 T N 5.314 119.805 114.554 -0.105 0.000 2.823 151 T HA 0.720 5.123 4.350 0.088 0.000 0.279 151 T C -0.918 173.723 174.700 -0.098 0.000 0.998 151 T CA -0.300 61.755 62.100 -0.076 0.000 0.994 151 T CB 1.511 70.342 68.868 -0.061 0.000 0.960 151 T HN 0.561 nan 8.240 nan 0.000 0.448 152 V N 2.366 122.235 119.914 -0.075 0.000 2.656 152 V HA 0.785 4.958 4.120 0.088 0.000 0.307 152 V C -0.181 175.858 176.094 -0.091 0.000 1.051 152 V CA -0.647 61.584 62.300 -0.114 0.000 0.893 152 V CB 2.099 33.877 31.823 -0.075 0.000 0.999 152 V HN 0.871 nan 8.190 nan 0.000 0.426 153 S N 2.617 118.202 115.700 -0.191 0.000 2.627 153 S HA 0.803 5.326 4.470 0.088 0.000 0.283 153 S C -2.345 172.080 174.600 -0.291 0.000 1.127 153 S CA -0.490 57.649 58.200 -0.103 0.000 0.863 153 S CB 1.544 64.709 63.200 -0.059 0.000 1.121 153 S HN 0.572 nan 8.310 nan 0.000 0.479 154 W N 2.204 123.507 121.300 0.006 0.000 2.538 154 W HA 0.490 5.197 4.660 0.079 0.000 0.322 154 W C -0.064 176.477 176.519 0.035 0.000 1.028 154 W CA -0.299 57.065 57.345 0.031 0.000 1.228 154 W CB 0.840 30.324 29.460 0.039 0.000 1.356 154 W HN 0.814 nan 8.180 nan 0.000 0.452 155 N N 2.074 120.878 118.700 0.174 0.000 2.738 155 N HA -0.226 4.567 4.740 0.088 0.000 0.249 155 N C 0.164 175.707 175.510 0.055 0.000 1.047 155 N CA 1.526 54.641 53.050 0.109 0.000 0.707 155 N CB -1.717 36.856 38.487 0.143 0.000 0.937 155 N HN 0.502 nan 8.380 nan 0.000 0.545 156 S N -2.586 113.122 115.700 0.013 0.000 3.587 156 S HA -0.146 4.377 4.470 0.088 0.000 0.337 156 S C 1.388 175.998 174.600 0.017 0.000 1.119 156 S CA 1.828 60.027 58.200 -0.002 0.000 0.976 156 S CB -1.587 61.610 63.200 -0.005 0.000 0.922 156 S HN 1.761 nan 8.310 nan 0.000 0.503 157 G N -0.519 108.307 108.800 0.043 0.000 2.176 157 G HA2 -0.143 3.870 3.960 0.088 0.000 0.253 157 G HA3 -0.143 3.870 3.960 0.088 0.000 0.253 157 G C 0.836 175.770 174.900 0.057 0.000 0.979 157 G CA 0.893 46.023 45.100 0.051 0.000 0.641 157 G HN 1.688 nan 8.290 nan 0.000 0.530 158 A N -0.950 121.909 122.820 0.063 0.000 2.016 158 A HA 0.560 4.933 4.320 0.088 0.000 0.217 158 A C 1.217 178.843 177.584 0.070 0.000 1.162 158 A CA 1.623 53.693 52.037 0.054 0.000 0.662 158 A CB 0.073 19.100 19.000 0.045 0.000 0.812 158 A HN 1.298 nan 8.150 nan 0.000 0.450 159 L N 1.061 122.352 121.223 0.114 0.000 2.262 159 L HA 0.469 4.862 4.340 0.088 0.000 0.288 159 L C 0.901 177.827 176.870 0.093 0.000 1.035 159 L CA 0.909 55.818 54.840 0.116 0.000 0.820 159 L CB 1.285 43.462 42.059 0.197 0.000 1.204 159 L HN 0.299 nan 8.230 nan 0.000 0.424 160 T N -1.349 113.221 114.554 0.027 0.000 3.057 160 T HA 0.211 4.614 4.350 0.088 0.000 0.254 160 T C 0.684 175.341 174.700 -0.071 0.000 0.965 160 T CA 0.164 62.262 62.100 -0.003 0.000 0.978 160 T CB -0.169 68.701 68.868 0.003 0.000 1.169 160 T HN 0.442 nan 8.240 nan 0.000 0.489 161 S N 1.417 117.075 115.700 -0.069 0.000 2.549 161 S HA 0.462 4.985 4.470 0.088 0.000 0.286 161 S C 1.673 176.167 174.600 -0.176 0.000 1.314 161 S CA 0.365 58.504 58.200 -0.102 0.000 1.062 161 S CB 0.279 63.440 63.200 -0.066 0.000 0.865 161 S HN 1.135 nan 8.310 nan 0.000 0.498 162 G N 1.571 110.229 108.800 -0.236 0.000 2.284 162 G HA2 -0.286 3.727 3.960 0.088 0.000 0.261 162 G HA3 -0.286 3.727 3.960 0.088 0.000 0.261 162 G C 0.246 174.800 174.900 -0.576 0.000 0.997 162 G CA 0.159 45.054 45.100 -0.342 0.000 0.621 162 G HN 0.752 nan 8.290 nan 0.000 0.534 163 V N 0.892 120.518 119.914 -0.480 0.000 2.655 163 V HA 0.413 4.586 4.120 0.088 0.000 0.300 163 V C 0.444 176.191 176.094 -0.578 0.000 1.044 163 V CA 0.457 62.486 62.300 -0.452 0.000 1.095 163 V CB 0.907 32.612 31.823 -0.196 0.000 0.952 163 V HN 0.457 nan 8.190 nan 0.000 0.485 164 H N 1.420 120.376 119.070 -0.190 0.000 3.092 164 H HA 0.352 4.960 4.556 0.086 0.000 0.308 164 H C -0.423 174.685 175.328 -0.366 0.000 1.047 164 H CA -0.452 55.398 56.048 -0.330 0.000 1.466 164 H CB 1.232 30.719 29.762 -0.457 0.000 1.597 164 H HN 0.629 nan 8.280 nan 0.000 0.512 165 T N 4.392 118.868 114.554 -0.131 0.000 2.753 165 T HA 0.219 4.622 4.350 0.088 0.000 0.297 165 T C -0.024 174.608 174.700 -0.114 0.000 0.981 165 T CA -0.526 61.561 62.100 -0.022 0.000 0.956 165 T CB -0.041 68.868 68.868 0.067 0.000 0.936 165 T HN 0.217 nan 8.240 nan 0.000 0.463 166 F N 3.735 123.764 119.950 0.132 0.000 2.418 166 F HA 0.358 4.915 4.527 0.050 0.000 0.341 166 F C -1.592 174.269 175.800 0.101 0.000 1.120 166 F CA -2.349 55.712 58.000 0.103 0.000 1.232 166 F CB -0.096 38.959 39.000 0.092 0.000 1.175 166 F HN 0.335 nan 8.300 nan 0.000 0.569 167 P HA 0.131 nan 4.420 nan 0.000 0.267 167 P C -0.850 176.582 177.300 0.221 0.000 1.200 167 P CA -0.209 63.008 63.100 0.195 0.000 0.772 167 P CB 0.478 32.275 31.700 0.161 0.000 0.855 168 A N 2.611 125.554 122.820 0.205 0.000 2.366 168 A HA 0.386 4.759 4.320 0.088 0.000 0.249 168 A C -0.286 177.433 177.584 0.224 0.000 1.084 168 A CA -0.129 52.054 52.037 0.243 0.000 0.794 168 A CB 0.209 19.374 19.000 0.275 0.000 1.034 168 A HN 0.384 nan 8.150 nan 0.000 0.491 169 V N 2.430 122.469 119.914 0.209 0.000 2.487 169 V HA 0.310 4.483 4.120 0.088 0.000 0.298 169 V C -0.479 175.678 176.094 0.104 0.000 1.028 169 V CA -0.582 61.804 62.300 0.144 0.000 0.860 169 V CB 1.440 33.310 31.823 0.079 0.000 0.991 169 V HN 0.823 nan 8.190 nan 0.000 0.427 170 L N 6.077 127.321 121.223 0.035 0.000 2.319 170 L HA 0.419 4.812 4.340 0.088 0.000 0.280 170 L C 0.283 177.052 176.870 -0.168 0.000 1.099 170 L CA 0.607 55.294 54.840 -0.256 0.000 0.828 170 L CB 0.813 42.701 42.059 -0.285 0.000 1.150 170 L HN 0.723 nan 8.230 nan 0.000 0.442 171 Q N 2.695 122.374 119.800 -0.201 0.000 2.185 171 Q HA 0.289 4.682 4.340 0.088 0.000 0.225 171 Q C 1.052 176.979 176.000 -0.122 0.000 0.983 171 Q CA -0.441 55.291 55.803 -0.119 0.000 0.950 171 Q CB 0.840 29.523 28.738 -0.092 0.000 1.176 171 Q HN 0.739 nan 8.270 nan 0.000 0.510 172 S N 0.394 116.046 115.700 -0.081 0.000 2.442 172 S HA -0.128 4.395 4.470 0.088 0.000 0.236 172 S C 1.707 176.257 174.600 -0.084 0.000 1.007 172 S CA 1.362 59.519 58.200 -0.071 0.000 0.965 172 S CB -0.153 63.018 63.200 -0.048 0.000 0.773 172 S HN 0.690 nan 8.310 nan 0.000 0.504 173 S N 0.206 115.849 115.700 -0.094 0.000 2.562 173 S HA 0.336 4.859 4.470 0.088 0.000 0.221 173 S C 1.571 176.083 174.600 -0.147 0.000 0.975 173 S CA 0.597 58.737 58.200 -0.100 0.000 0.918 173 S CB -0.084 63.069 63.200 -0.079 0.000 0.772 173 S HN 0.695 nan 8.310 nan 0.000 0.531 174 G N 0.605 109.293 108.800 -0.186 0.000 2.175 174 G HA2 -0.211 3.802 3.960 0.088 0.000 0.244 174 G HA3 -0.211 3.802 3.960 0.088 0.000 0.244 174 G C -0.096 174.613 174.900 -0.318 0.000 0.982 174 G CA 0.237 45.187 45.100 -0.249 0.000 0.641 174 G HN 0.516 nan 8.290 nan 0.000 0.527 175 L N -0.381 120.683 121.223 -0.266 0.000 2.352 175 L HA 0.737 5.130 4.340 0.088 0.000 0.269 175 L C 0.606 177.250 176.870 -0.376 0.000 1.034 175 L CA -1.500 53.211 54.840 -0.215 0.000 0.806 175 L CB 0.854 42.857 42.059 -0.094 0.000 1.244 175 L HN 0.081 nan 8.230 nan 0.000 0.447 176 Y N -0.107 119.990 120.300 -0.337 0.000 2.458 176 Y HA 0.585 5.183 4.550 0.081 0.000 0.322 176 Y C 0.452 176.080 175.900 -0.453 0.000 1.259 176 Y CA -0.252 57.539 58.100 -0.514 0.000 1.302 176 Y CB 1.908 39.781 38.460 -0.979 0.000 1.314 176 Y HN 0.506 nan 8.280 nan 0.000 0.509 177 S N 1.203 116.909 115.700 0.011 0.000 2.558 177 S HA 0.747 5.269 4.470 0.088 0.000 0.277 177 S C -2.143 172.609 174.600 0.253 0.000 1.143 177 S CA -0.660 57.651 58.200 0.184 0.000 0.865 177 S CB 0.608 63.873 63.200 0.109 0.000 1.102 177 S HN 0.730 nan 8.310 nan 0.000 0.454 178 L N 0.390 121.784 121.223 0.285 0.000 2.720 178 L HA 0.957 5.350 4.340 0.088 0.000 0.261 178 L C -0.846 176.164 176.870 0.232 0.000 1.046 178 L CA -0.489 54.504 54.840 0.256 0.000 0.886 178 L CB 1.283 43.521 42.059 0.298 0.000 1.493 178 L HN 0.460 nan 8.230 nan 0.000 0.407 179 S N -0.139 115.730 115.700 0.282 0.000 2.568 179 S HA 0.848 5.371 4.470 0.088 0.000 0.293 179 S C -1.127 173.742 174.600 0.448 0.000 1.089 179 S CA -0.533 57.855 58.200 0.312 0.000 0.945 179 S CB 1.727 65.073 63.200 0.243 0.000 1.077 179 S HN 0.877 nan 8.310 nan 0.000 0.485 180 S N 1.809 117.750 115.700 0.402 0.000 2.594 180 S HA 0.736 5.259 4.470 0.088 0.000 0.296 180 S C -0.867 174.010 174.600 0.463 0.000 1.124 180 S CA -0.579 57.883 58.200 0.438 0.000 1.011 180 S CB 0.481 63.961 63.200 0.466 0.000 1.016 180 S HN 0.739 nan 8.310 nan 0.000 0.485 181 V N 2.411 122.477 119.914 0.254 0.000 3.001 181 V HA 1.021 5.194 4.120 0.088 0.000 0.314 181 V C -0.608 175.299 176.094 -0.311 0.000 1.099 181 V CA -0.727 61.586 62.300 0.021 0.000 0.989 181 V CB 1.475 33.387 31.823 0.148 0.000 1.040 181 V HN 0.776 nan 8.190 nan 0.000 0.434 182 V N 1.192 120.788 119.914 -0.530 0.000 3.012 182 V HA 0.715 4.888 4.120 0.088 0.000 0.307 182 V C -0.462 175.367 176.094 -0.443 0.000 1.166 182 V CA 0.162 62.090 62.300 -0.619 0.000 0.974 182 V CB 2.604 33.804 31.823 -1.039 0.000 1.040 182 V HN 1.198 nan 8.190 nan 0.000 0.428 183 T N 5.240 119.595 114.554 -0.332 0.000 2.771 183 T HA 0.694 5.097 4.350 0.088 0.000 0.281 183 T C -0.460 174.083 174.700 -0.262 0.000 0.982 183 T CA 0.004 61.960 62.100 -0.241 0.000 0.978 183 T CB 1.141 69.927 68.868 -0.136 0.000 0.930 183 T HN 1.211 nan 8.240 nan 0.000 0.447 184 V N 2.243 121.989 119.914 -0.279 0.000 3.126 184 V HA 0.889 5.062 4.120 0.088 0.000 0.314 184 V C -2.866 173.153 176.094 -0.125 0.000 1.138 184 V CA -3.035 59.118 62.300 -0.244 0.000 1.034 184 V CB 2.087 33.608 31.823 -0.504 0.000 1.075 184 V HN 0.560 nan 8.190 nan 0.000 0.442 185 P HA 0.330 nan 4.420 nan 0.000 0.285 185 P C 0.470 177.774 177.300 0.007 0.000 1.259 185 P CA -0.016 63.077 63.100 -0.012 0.000 0.794 185 P CB 1.769 33.477 31.700 0.013 0.000 0.940 186 S N 2.335 118.035 115.700 -0.000 0.000 2.370 186 S HA -0.174 4.349 4.470 0.088 0.000 0.226 186 S C 1.968 176.591 174.600 0.038 0.000 1.033 186 S CA 2.134 60.342 58.200 0.014 0.000 1.011 186 S CB -1.017 62.187 63.200 0.007 0.000 0.852 186 S HN 0.756 nan 8.310 nan 0.000 0.457 187 S N 2.021 117.741 115.700 0.033 0.000 2.462 187 S HA -0.137 4.386 4.470 0.088 0.000 0.243 187 S C 1.778 176.410 174.600 0.053 0.000 1.003 187 S CA 1.345 59.566 58.200 0.036 0.000 0.970 187 S CB -0.643 62.573 63.200 0.026 0.000 0.762 187 S HN 0.648 nan 8.310 nan 0.000 0.510 188 S N 1.036 116.787 115.700 0.085 0.000 2.478 188 S HA 0.296 4.819 4.470 0.088 0.000 0.222 188 S C 0.755 175.443 174.600 0.146 0.000 1.008 188 S CA -0.520 57.751 58.200 0.119 0.000 0.928 188 S CB -0.723 62.596 63.200 0.198 0.000 0.781 188 S HN 0.516 nan 8.310 nan 0.000 0.518 189 L N 1.667 122.988 121.223 0.163 0.000 2.492 189 L HA 0.327 4.720 4.340 0.088 0.000 0.280 189 L C 1.777 178.700 176.870 0.089 0.000 1.240 189 L CA 0.649 55.586 54.840 0.161 0.000 0.831 189 L CB -0.491 41.638 42.059 0.117 0.000 1.100 189 L HN 0.499 nan 8.230 nan 0.000 0.505 190 G N 1.130 109.974 108.800 0.075 0.000 2.200 190 G HA2 -0.307 3.706 3.960 0.088 0.000 0.267 190 G HA3 -0.307 3.706 3.960 0.088 0.000 0.267 190 G C 0.605 175.520 174.900 0.024 0.000 0.993 190 G CA 0.837 45.963 45.100 0.043 0.000 0.701 190 G HN 0.768 nan 8.290 nan 0.000 0.524 191 T N -1.605 112.959 114.554 0.017 0.000 3.358 191 T HA 0.247 4.650 4.350 0.088 0.000 0.263 191 T C 0.810 175.484 174.700 -0.044 0.000 0.998 191 T CA 0.567 62.665 62.100 -0.005 0.000 1.130 191 T CB 0.480 69.351 68.868 0.006 0.000 1.165 191 T HN 0.422 nan 8.240 nan 0.000 0.426 192 Q N 1.428 121.177 119.800 -0.085 0.000 2.266 192 Q HA 0.610 5.003 4.340 0.088 0.000 0.261 192 Q C -1.104 174.684 176.000 -0.353 0.000 0.985 192 Q CA -0.434 55.239 55.803 -0.216 0.000 0.873 192 Q CB 1.810 30.388 28.738 -0.267 0.000 1.306 192 Q HN 0.127 nan 8.270 nan 0.000 0.447 193 T N 1.610 115.964 114.554 -0.334 0.000 2.882 193 T HA 0.378 4.781 4.350 0.088 0.000 0.287 193 T C -1.097 173.342 174.700 -0.435 0.000 0.992 193 T CA -0.228 61.717 62.100 -0.258 0.000 1.076 193 T CB 0.255 69.064 68.868 -0.099 0.000 0.961 193 T HN 0.262 nan 8.240 nan 0.000 0.490 194 Y N 2.661 123.035 120.300 0.122 0.000 2.328 194 Y HA 0.498 5.101 4.550 0.089 0.000 0.333 194 Y C -0.139 175.910 175.900 0.247 0.000 0.958 194 Y CA -1.277 56.954 58.100 0.218 0.000 1.167 194 Y CB 0.816 39.409 38.460 0.222 0.000 1.151 194 Y HN 0.347 nan 8.280 nan 0.000 0.470 195 I N 3.591 124.346 120.570 0.308 0.000 2.465 195 I HA 0.340 4.563 4.170 0.088 0.000 0.291 195 I C -0.191 175.826 176.117 -0.167 0.000 1.014 195 I CA -1.169 60.179 61.300 0.080 0.000 1.093 195 I CB 1.275 39.279 38.000 0.006 0.000 1.267 195 I HN 0.676 nan 8.210 nan 0.000 0.431 196 c N 3.921 122.197 118.600 -0.540 0.000 2.319 196 c HA 0.696 5.319 4.570 0.088 0.000 0.335 196 c C -0.209 173.551 174.090 -0.552 0.000 1.274 196 c CA -0.792 54.863 56.329 -1.123 0.000 1.806 196 c CB -0.376 41.169 42.510 -1.608 0.000 2.329 196 c HN 0.792 nan 8.230 nan 0.000 0.524 197 N N 1.993 120.418 118.700 -0.457 0.000 2.425 197 N HA 0.585 5.378 4.740 0.088 0.000 0.268 197 N C -1.018 174.343 175.510 -0.248 0.000 0.991 197 N CA -0.495 52.398 53.050 -0.262 0.000 0.931 197 N CB 1.746 40.129 38.487 -0.174 0.000 1.130 197 N HN 0.635 nan 8.380 nan 0.000 0.493 198 V N 2.337 122.131 119.914 -0.201 0.000 2.384 198 V HA 0.387 4.560 4.120 0.088 0.000 0.287 198 V C -0.569 175.449 176.094 -0.127 0.000 1.020 198 V CA -0.804 61.389 62.300 -0.178 0.000 0.850 198 V CB 1.032 32.739 31.823 -0.193 0.000 0.987 198 V HN 0.690 nan 8.190 nan 0.000 0.436 199 N N 2.406 121.040 118.700 -0.109 0.000 2.407 199 N HA 0.395 5.188 4.740 0.088 0.000 0.277 199 N C -0.761 174.726 175.510 -0.038 0.000 0.995 199 N CA -0.551 52.457 53.050 -0.070 0.000 0.903 199 N CB 1.092 39.537 38.487 -0.070 0.000 1.218 199 N HN 0.756 nan 8.380 nan 0.000 0.487 200 H N 2.636 121.625 119.070 -0.135 0.000 2.736 200 H HA 0.208 4.815 4.556 0.085 0.000 0.271 200 H C 0.266 175.545 175.328 -0.082 0.000 1.184 200 H CA -0.291 55.674 56.048 -0.138 0.000 1.378 200 H CB 0.568 30.243 29.762 -0.144 0.000 1.428 200 H HN 0.517 nan 8.280 nan 0.000 0.500 201 K N 2.992 123.228 120.400 -0.273 0.000 2.020 201 K HA -0.121 4.252 4.320 0.088 0.000 0.212 201 K C -0.925 175.497 176.600 -0.296 0.000 1.050 201 K CA 1.603 57.754 56.287 -0.226 0.000 0.929 201 K CB -0.653 31.745 32.500 -0.171 0.000 0.714 201 K HN 0.460 nan 8.250 nan 0.000 0.443 202 P HA -0.173 nan 4.420 nan 0.000 0.217 202 P C 0.991 178.165 177.300 -0.210 0.000 1.148 202 P CA 1.621 64.505 63.100 -0.360 0.000 0.834 202 P CB 0.069 31.501 31.700 -0.446 0.000 0.783 203 S N -2.733 112.844 115.700 -0.205 0.000 2.593 203 S HA 0.168 4.691 4.470 0.088 0.000 0.236 203 S C 0.679 175.288 174.600 0.015 0.000 0.991 203 S CA -0.167 58.057 58.200 0.040 0.000 0.963 203 S CB -1.215 62.141 63.200 0.260 0.000 0.865 203 S HN 0.023 nan 8.310 nan 0.000 0.488 204 N N 2.103 120.773 118.700 -0.050 0.000 2.699 204 N HA -0.174 4.619 4.740 0.088 0.000 0.256 204 N C -0.414 175.092 175.510 -0.006 0.000 0.993 204 N CA 1.271 54.300 53.050 -0.035 0.000 0.759 204 N CB -1.610 36.862 38.487 -0.025 0.000 0.906 204 N HN 0.796 nan 8.380 nan 0.000 0.541 205 T N -1.750 112.811 114.554 0.013 0.000 2.829 205 T HA 0.538 4.941 4.350 0.088 0.000 0.280 205 T C -0.303 174.395 174.700 -0.004 0.000 0.999 205 T CA -0.986 61.126 62.100 0.020 0.000 0.983 205 T CB 2.278 71.177 68.868 0.052 0.000 0.968 205 T HN 0.382 nan 8.240 nan 0.000 0.446 206 K N 2.631 123.017 120.400 -0.023 0.000 2.613 206 K HA 0.608 4.981 4.320 0.088 0.000 0.248 206 K C -1.817 174.752 176.600 -0.052 0.000 0.959 206 K CA -0.714 55.548 56.287 -0.042 0.000 0.855 206 K CB 1.541 34.016 32.500 -0.040 0.000 1.143 206 K HN 0.588 nan 8.250 nan 0.000 0.437 207 V N 2.602 122.472 119.914 -0.074 0.000 2.823 207 V HA 0.454 4.627 4.120 0.088 0.000 0.312 207 V C -1.066 174.965 176.094 -0.106 0.000 1.072 207 V CA -0.924 61.327 62.300 -0.081 0.000 0.937 207 V CB 2.142 33.911 31.823 -0.089 0.000 1.013 207 V HN 0.773 nan 8.190 nan 0.000 0.430 208 D N 2.538 122.883 120.400 -0.091 0.000 2.593 208 D HA 0.510 5.203 4.640 0.088 0.000 0.251 208 D C -0.670 175.580 176.300 -0.084 0.000 1.140 208 D CA -0.565 53.372 54.000 -0.105 0.000 0.855 208 D CB 2.470 43.224 40.800 -0.077 0.000 1.267 208 D HN 0.360 nan 8.370 nan 0.000 0.532 209 K N 1.276 121.613 120.400 -0.106 0.000 2.292 209 K HA 0.295 4.668 4.320 0.088 0.000 0.257 209 K C -0.586 176.007 176.600 -0.013 0.000 0.940 209 K CA -0.767 55.489 56.287 -0.050 0.000 0.811 209 K CB 1.572 34.041 32.500 -0.052 0.000 1.120 209 K HN 0.128 nan 8.250 nan 0.000 0.428 210 K N 3.193 123.614 120.400 0.035 0.000 2.234 210 K HA 0.309 4.682 4.320 0.088 0.000 0.282 210 K C -1.095 175.582 176.600 0.129 0.000 1.039 210 K CA -0.607 55.728 56.287 0.081 0.000 0.928 210 K CB 0.888 33.426 32.500 0.063 0.000 1.039 210 K HN 0.342 nan 8.250 nan 0.000 0.470 211 V N 5.149 125.187 119.914 0.208 0.000 2.311 211 V HA 0.204 4.377 4.120 0.088 0.000 0.275 211 V C -0.130 176.085 176.094 0.202 0.000 1.022 211 V CA -0.667 61.770 62.300 0.228 0.000 0.830 211 V CB 0.988 33.013 31.823 0.336 0.000 1.012 211 V HN 0.790 nan 8.190 nan 0.000 0.452 212 E N 5.609 125.895 120.200 0.144 0.000 2.250 212 E HA 0.374 4.777 4.350 0.088 0.000 0.269 212 E C -1.778 174.881 176.600 0.099 0.000 1.018 212 E CA -1.926 54.544 56.400 0.117 0.000 0.873 212 E CB 2.236 31.988 29.700 0.086 0.000 1.134 212 E HN 0.269 nan 8.360 nan 0.000 0.403 213 P HA -0.071 nan 4.420 nan 0.000 0.219 213 P C 0.086 177.417 177.300 0.052 0.000 1.150 213 P CA 1.089 64.228 63.100 0.065 0.000 0.814 213 P CB 0.374 32.110 31.700 0.060 0.000 0.787 214 K N 0.000 120.431 120.400 0.052 0.000 2.780 214 K HA 0.000 4.373 4.320 0.088 0.000 0.191 214 K CA 0.000 56.312 56.287 0.042 0.000 0.838 214 K CB 0.000 32.524 32.500 0.040 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543