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 1y6n_1_R DATA FIRST_RESID 2 DATA SEQUENCE GTELPSPPSV WFEAEFFHHI LHWTPIPQQS ESTcYEVALL RYGIESWNSI DATA SEQUENCE SQcSQTLSYD LTAVTLDLYH SNGYRARVRA VDGSRHSQWT VTNTRFSVDE DATA SEQUENCE VTLTVGSVNL EIHNGFILGK IQLPRPKMAP AQDTYESIFS HFREYEIAIR DATA SEQUENCE KVPGQFTFTH KKVKHEQFSL LTSGEVGEFc VQVKPSVASR SNKGMWSKEE DATA SEQUENCE cI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 T N 0.160 114.699 114.554 -0.024 0.000 2.542 3 T HA 0.019 4.367 4.350 -0.003 0.000 0.257 3 T C 1.148 175.823 174.700 -0.041 0.000 1.111 3 T CA 1.951 64.033 62.100 -0.030 0.000 1.203 3 T CB -0.481 68.373 68.868 -0.025 0.000 0.866 3 T HN 0.797 nan 8.240 nan 0.000 0.399 4 E N 0.845 121.022 120.200 -0.040 0.000 2.250 4 E HA 0.513 4.862 4.350 -0.003 0.000 0.265 4 E C -0.809 175.761 176.600 -0.050 0.000 1.033 4 E CA -0.956 55.413 56.400 -0.052 0.000 0.888 4 E CB 0.667 30.339 29.700 -0.046 0.000 1.151 4 E HN 0.087 nan 8.360 nan 0.000 0.412 5 L N 2.015 123.199 121.223 -0.065 0.000 2.397 5 L HA 0.358 4.696 4.340 -0.003 0.000 0.271 5 L C -2.410 174.435 176.870 -0.042 0.000 1.148 5 L CA -1.806 52.999 54.840 -0.060 0.000 0.825 5 L CB 0.374 42.381 42.059 -0.087 0.000 1.117 5 L HN 0.547 nan 8.230 nan 0.000 0.456 6 P HA 0.239 nan 4.420 nan 0.000 0.272 6 P C -1.327 175.975 177.300 0.004 0.000 1.240 6 P CA -0.388 62.712 63.100 -0.000 0.000 0.791 6 P CB 0.708 32.421 31.700 0.022 0.000 0.978 7 S N 0.312 116.021 115.700 0.015 0.000 2.651 7 S HA 0.605 5.074 4.470 -0.003 0.000 0.291 7 S C -2.675 171.965 174.600 0.065 0.000 1.141 7 S CA -1.839 56.370 58.200 0.015 0.000 1.027 7 S CB 0.487 63.686 63.200 -0.001 0.000 1.043 7 S HN 0.146 nan 8.310 nan 0.000 0.530 8 P HA 0.228 nan 4.420 nan 0.000 0.267 8 P C -2.002 175.367 177.300 0.114 0.000 1.209 8 P CA -1.049 62.114 63.100 0.104 0.000 0.763 8 P CB 0.117 31.810 31.700 -0.011 0.000 0.816 9 P HA -0.159 nan 4.420 nan 0.000 0.214 9 P C 0.141 177.529 177.300 0.146 0.000 1.163 9 P CA 1.679 64.851 63.100 0.120 0.000 0.889 9 P CB 0.099 31.867 31.700 0.112 0.000 0.790 10 S N -2.512 113.326 115.700 0.230 0.000 2.599 10 S HA 0.640 5.109 4.470 -0.003 0.000 0.287 10 S C -1.070 173.816 174.600 0.476 0.000 1.105 10 S CA -0.836 57.550 58.200 0.310 0.000 0.899 10 S CB 2.033 65.385 63.200 0.254 0.000 1.100 10 S HN -0.207 nan 8.310 nan 0.000 0.482 11 V N 2.049 122.248 119.914 0.475 0.000 2.567 11 V HA 0.740 4.858 4.120 -0.003 0.000 0.298 11 V C -1.186 175.170 176.094 0.437 0.000 1.047 11 V CA -0.479 62.033 62.300 0.354 0.000 0.880 11 V CB 0.857 32.768 31.823 0.146 0.000 1.009 11 V HN 1.113 nan 8.190 nan 0.000 0.429 12 W N 4.053 125.407 121.300 0.091 0.000 3.075 12 W HA 0.864 5.522 4.660 -0.003 0.000 0.334 12 W C -2.049 174.501 176.519 0.052 0.000 1.243 12 W CA -1.249 56.160 57.345 0.106 0.000 1.170 12 W CB 0.954 30.485 29.460 0.117 0.000 1.452 12 W HN 0.333 nan 8.180 nan 0.000 0.572 13 F N 1.694 121.670 119.950 0.044 0.000 2.403 13 F HA 0.509 5.035 4.527 -0.002 0.000 0.326 13 F C 0.246 176.094 175.800 0.080 0.000 1.081 13 F CA -0.657 57.241 58.000 -0.169 0.000 1.041 13 F CB 1.932 40.590 39.000 -0.570 0.000 1.234 13 F HN 0.394 nan 8.300 nan 0.000 0.503 14 E N 1.621 122.006 120.200 0.309 0.000 2.528 14 E HA 0.568 4.916 4.350 -0.003 0.000 0.277 14 E C -1.473 175.309 176.600 0.304 0.000 0.980 14 E CA -0.448 56.151 56.400 0.331 0.000 0.796 14 E CB 1.491 31.387 29.700 0.327 0.000 1.427 14 E HN 0.608 nan 8.360 nan 0.000 0.394 15 A N 3.127 126.165 122.820 0.364 0.000 2.413 15 A HA 0.721 5.039 4.320 -0.003 0.000 0.307 15 A C -0.454 177.389 177.584 0.433 0.000 1.087 15 A CA -0.743 51.553 52.037 0.432 0.000 0.750 15 A CB 1.364 20.737 19.000 0.621 0.000 1.296 15 A HN 0.410 nan 8.150 nan 0.000 0.423 16 E N 0.062 120.549 120.200 0.478 0.000 2.396 16 E HA 0.326 4.675 4.350 -0.003 0.000 0.251 16 E C -1.207 175.724 176.600 0.552 0.000 0.949 16 E CA -0.784 55.883 56.400 0.446 0.000 0.834 16 E CB 0.862 30.795 29.700 0.388 0.000 1.309 16 E HN 0.496 nan 8.360 nan 0.000 0.405 17 F N 1.167 121.334 119.950 0.362 0.000 2.504 17 F HA 0.061 4.587 4.527 -0.003 0.000 0.365 17 F C 0.035 176.088 175.800 0.422 0.000 1.140 17 F CA -0.223 58.006 58.000 0.382 0.000 1.077 17 F CB -1.109 38.137 39.000 0.409 0.000 1.106 17 F HN 0.481 nan 8.300 nan 0.000 0.578 18 F N 4.401 124.381 119.950 0.050 0.000 3.040 18 F HA -0.275 4.250 4.527 -0.002 0.000 0.298 18 F C 0.382 176.056 175.800 -0.209 0.000 0.948 18 F CA 1.068 58.865 58.000 -0.338 0.000 1.022 18 F CB -1.571 37.166 39.000 -0.438 0.000 1.023 18 F HN 0.707 nan 8.300 nan 0.000 0.742 19 H N -0.170 118.803 119.070 -0.162 0.000 2.696 19 H HA 0.216 4.770 4.556 -0.003 0.000 0.221 19 H C -0.442 174.965 175.328 0.133 0.000 1.399 19 H CA -0.476 55.571 56.048 -0.002 0.000 1.408 19 H CB 0.030 29.860 29.762 0.114 0.000 1.853 19 H HN 0.456 nan 8.280 nan 0.000 0.546 20 H N 3.307 122.429 119.070 0.087 0.000 3.014 20 H HA 0.162 4.716 4.556 -0.002 0.000 0.266 20 H C -0.195 175.128 175.328 -0.008 0.000 1.455 20 H CA -0.603 55.511 56.048 0.110 0.000 1.402 20 H CB 0.128 30.002 29.762 0.186 0.000 1.626 20 H HN 0.227 nan 8.280 nan 0.000 0.520 21 I N 3.149 123.702 120.570 -0.028 0.000 2.331 21 I HA 0.052 4.220 4.170 -0.003 0.000 0.292 21 I C -0.180 175.723 176.117 -0.358 0.000 0.998 21 I CA -0.463 60.686 61.300 -0.252 0.000 1.267 21 I CB 1.029 38.799 38.000 -0.383 0.000 1.386 21 I HN 0.394 nan 8.210 nan 0.000 0.476 22 L N 7.247 128.142 121.223 -0.546 0.000 2.357 22 L HA 0.491 4.829 4.340 -0.003 0.000 0.273 22 L C -0.573 175.859 176.870 -0.731 0.000 1.080 22 L CA 0.284 54.654 54.840 -0.783 0.000 0.803 22 L CB 0.379 42.039 42.059 -0.665 0.000 1.174 22 L HN 0.488 nan 8.230 nan 0.000 0.443 23 H N 2.280 120.891 119.070 -0.765 0.000 2.928 23 H HA 0.537 5.092 4.556 -0.003 0.000 0.371 23 H C -1.639 173.101 175.328 -0.979 0.000 1.186 23 H CA -0.143 55.257 56.048 -1.081 0.000 1.134 23 H CB 1.891 30.683 29.762 -1.616 0.000 1.824 23 H HN 0.769 nan 8.280 nan 0.000 0.554 24 W N -0.238 120.603 121.300 -0.765 0.000 3.153 24 W HA 0.418 5.077 4.660 -0.003 0.000 0.316 24 W C -1.255 175.243 176.519 -0.035 0.000 1.255 24 W CA -1.054 56.082 57.345 -0.349 0.000 1.192 24 W CB 0.049 29.316 29.460 -0.321 0.000 1.400 24 W HN 0.574 nan 8.180 nan 0.000 0.568 25 T N 0.967 115.780 114.554 0.433 0.000 2.837 25 T HA 0.614 4.962 4.350 -0.003 0.000 0.285 25 T C -2.007 172.840 174.700 0.245 0.000 0.984 25 T CA -1.942 60.327 62.100 0.281 0.000 1.049 25 T CB 1.485 70.514 68.868 0.267 0.000 0.947 25 T HN 0.461 nan 8.240 nan 0.000 0.472 26 P HA 0.211 nan 4.420 nan 0.000 0.270 26 P C 0.451 177.899 177.300 0.247 0.000 1.223 26 P CA -0.624 62.637 63.100 0.268 0.000 0.785 26 P CB 0.582 32.421 31.700 0.232 0.000 0.923 27 I N -0.507 120.244 120.570 0.302 0.000 2.945 27 I HA 0.416 4.584 4.170 -0.003 0.000 0.292 27 I C -2.139 174.060 176.117 0.136 0.000 1.093 27 I CA -2.605 58.809 61.300 0.191 0.000 1.336 27 I CB 0.013 38.113 38.000 0.168 0.000 1.435 27 I HN 0.172 nan 8.210 nan 0.000 0.593 28 P HA 0.089 nan 4.420 nan 0.000 0.278 28 P C -1.049 176.282 177.300 0.051 0.000 1.238 28 P CA 0.044 63.184 63.100 0.066 0.000 0.794 28 P CB 1.087 32.817 31.700 0.050 0.000 0.955 29 Q N -1.589 118.237 119.800 0.044 0.000 2.494 29 Q HA -0.226 4.112 4.340 -0.003 0.000 0.272 29 Q C 0.145 176.162 176.000 0.028 0.000 1.145 29 Q CA 0.885 56.706 55.803 0.030 0.000 0.943 29 Q CB -2.159 26.590 28.738 0.018 0.000 1.338 29 Q HN 0.690 nan 8.270 nan 0.000 0.492 30 Q N 1.717 121.545 119.800 0.047 0.000 2.271 30 Q HA 0.212 4.550 4.340 -0.003 0.000 0.273 30 Q C 0.203 176.213 176.000 0.017 0.000 1.051 30 Q CA 0.490 56.316 55.803 0.039 0.000 0.901 30 Q CB 0.609 29.400 28.738 0.088 0.000 1.174 30 Q HN 0.395 nan 8.270 nan 0.000 0.385 31 S N 2.543 118.238 115.700 -0.009 0.000 2.600 31 S HA 0.039 4.507 4.470 -0.003 0.000 0.265 31 S C 0.832 175.424 174.600 -0.014 0.000 1.325 31 S CA -0.463 57.730 58.200 -0.013 0.000 1.002 31 S CB 1.305 64.490 63.200 -0.026 0.000 0.921 31 S HN 0.821 nan 8.310 nan 0.000 0.554 32 E N 0.753 120.948 120.200 -0.008 0.000 2.110 32 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 32 E C 1.898 178.487 176.600 -0.018 0.000 0.988 32 E CA 1.352 57.750 56.400 -0.003 0.000 0.804 32 E CB -0.222 29.478 29.700 0.001 0.000 0.745 32 E HN 0.870 nan 8.360 nan 0.000 0.458 33 S N -0.390 115.293 115.700 -0.030 0.000 2.595 33 S HA -0.018 4.450 4.470 -0.003 0.000 0.235 33 S C 0.638 175.194 174.600 -0.073 0.000 0.974 33 S CA 0.109 58.284 58.200 -0.042 0.000 0.942 33 S CB 0.026 63.202 63.200 -0.041 0.000 0.766 33 S HN -0.062 nan 8.310 nan 0.000 0.536 34 T N 2.378 116.874 114.554 -0.097 0.000 2.875 34 T HA 0.622 4.971 4.350 -0.003 0.000 0.284 34 T C 0.215 174.762 174.700 -0.256 0.000 0.995 34 T CA -0.385 61.606 62.100 -0.181 0.000 1.060 34 T CB 1.011 69.759 68.868 -0.201 0.000 0.967 34 T HN 0.686 nan 8.240 nan 0.000 0.476 35 c N 1.603 119.989 118.600 -0.357 0.000 3.307 35 c HA 0.872 5.440 4.570 -0.003 0.000 0.350 35 c C -1.637 172.081 174.090 -0.621 0.000 1.549 35 c CA -1.366 54.736 56.329 -0.378 0.000 1.396 35 c CB 0.245 42.698 42.510 -0.095 0.000 1.970 35 c HN 0.778 nan 8.230 nan 0.000 0.441 36 Y N -0.274 120.014 120.300 -0.020 0.000 2.485 36 Y HA 0.661 5.210 4.550 -0.003 0.000 0.345 36 Y C 0.075 175.840 175.900 -0.226 0.000 0.998 36 Y CA -0.523 57.464 58.100 -0.188 0.000 1.059 36 Y CB 1.176 39.425 38.460 -0.352 0.000 1.234 36 Y HN 0.803 nan 8.280 nan 0.000 0.461 37 E N 2.084 122.208 120.200 -0.126 0.000 2.133 37 E HA 0.570 4.918 4.350 -0.003 0.000 0.274 37 E C -1.652 174.908 176.600 -0.068 0.000 0.930 37 E CA -0.626 55.718 56.400 -0.094 0.000 0.770 37 E CB 1.096 30.748 29.700 -0.079 0.000 1.104 37 E HN 0.494 nan 8.360 nan 0.000 0.403 38 V N 2.786 122.595 119.914 -0.175 0.000 2.427 38 V HA 0.732 4.850 4.120 -0.003 0.000 0.286 38 V C -0.021 176.006 176.094 -0.111 0.000 1.034 38 V CA -0.669 61.495 62.300 -0.226 0.000 0.893 38 V CB 1.168 32.726 31.823 -0.443 0.000 0.982 38 V HN 0.760 nan 8.190 nan 0.000 0.452 39 A N 4.501 127.274 122.820 -0.078 0.000 2.414 39 A HA 0.891 5.210 4.320 -0.003 0.000 0.306 39 A C -1.367 176.330 177.584 0.189 0.000 1.054 39 A CA -0.574 51.444 52.037 -0.032 0.000 0.724 39 A CB 1.656 20.462 19.000 -0.324 0.000 1.267 39 A HN 0.757 nan 8.150 nan 0.000 0.418 40 L N 2.178 123.531 121.223 0.218 0.000 2.334 40 L HA 0.727 5.065 4.340 -0.003 0.000 0.276 40 L C -1.115 175.793 176.870 0.063 0.000 1.014 40 L CA -0.627 54.341 54.840 0.213 0.000 0.815 40 L CB 1.668 43.815 42.059 0.148 0.000 1.268 40 L HN 0.655 nan 8.230 nan 0.000 0.428 41 L N 4.775 125.890 121.223 -0.180 0.000 2.381 41 L HA 0.566 4.905 4.340 -0.003 0.000 0.274 41 L C -0.910 175.853 176.870 -0.179 0.000 0.988 41 L CA -0.666 53.824 54.840 -0.583 0.000 0.824 41 L CB 1.587 42.647 42.059 -1.665 0.000 1.263 41 L HN 0.804 nan 8.230 nan 0.000 0.410 42 R N 4.008 124.398 120.500 -0.184 0.000 2.265 42 R HA 0.266 4.604 4.340 -0.003 0.000 0.319 42 R C -1.354 174.786 176.300 -0.267 0.000 1.006 42 R CA -0.360 55.561 56.100 -0.297 0.000 0.880 42 R CB 0.601 30.746 30.300 -0.258 0.000 1.077 42 R HN 0.525 nan 8.270 nan 0.000 0.454 43 Y N 4.224 124.284 120.300 -0.400 0.000 2.605 43 Y HA 0.282 4.830 4.550 -0.004 0.000 0.336 43 Y C 1.162 176.918 175.900 -0.239 0.000 1.111 43 Y CA 1.577 59.508 58.100 -0.282 0.000 1.422 43 Y CB 0.700 39.015 38.460 -0.242 0.000 1.193 43 Y HN 0.908 nan 8.280 nan 0.000 0.526 44 G N 5.162 113.576 108.800 -0.643 0.000 2.183 44 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.168 44 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.168 44 G C -0.454 174.257 174.900 -0.314 0.000 1.008 44 G CA -0.110 44.699 45.100 -0.486 0.000 0.677 44 G HN 0.603 nan 8.290 nan 0.000 0.498 45 I N 1.228 121.618 120.570 -0.300 0.000 2.560 45 I HA 0.242 4.411 4.170 -0.003 0.000 0.283 45 I C -1.000 174.981 176.117 -0.226 0.000 1.115 45 I CA -0.929 60.242 61.300 -0.217 0.000 1.066 45 I CB 1.826 39.721 38.000 -0.174 0.000 1.221 45 I HN -0.016 nan 8.210 nan 0.000 0.450 46 E N 4.970 125.063 120.200 -0.178 0.000 1.791 46 E HA 0.323 4.671 4.350 -0.003 0.000 0.263 46 E C -0.368 176.169 176.600 -0.104 0.000 1.213 46 E CA -0.169 56.145 56.400 -0.143 0.000 0.991 46 E CB 0.103 29.753 29.700 -0.084 0.000 1.068 46 E HN 0.560 nan 8.360 nan 0.000 0.417 47 S N 1.250 116.852 115.700 -0.162 0.000 2.551 47 S HA 0.222 4.691 4.470 -0.003 0.000 0.325 47 S C -1.187 173.345 174.600 -0.114 0.000 0.963 47 S CA -1.209 56.952 58.200 -0.065 0.000 0.876 47 S CB -0.671 62.503 63.200 -0.043 0.000 1.132 47 S HN 0.336 nan 8.310 nan 0.000 0.458 48 W N 2.460 123.702 121.300 -0.098 0.000 2.283 48 W HA 0.649 5.307 4.660 -0.002 0.000 0.341 48 W C 0.487 176.944 176.519 -0.103 0.000 1.206 48 W CA -0.202 57.063 57.345 -0.133 0.000 1.294 48 W CB 0.721 30.021 29.460 -0.266 0.000 1.154 48 W HN 0.643 nan 8.180 nan 0.000 0.613 49 N N 1.189 119.992 118.700 0.173 0.000 2.430 49 N HA 0.102 4.840 4.740 -0.003 0.000 0.290 49 N C -1.286 174.268 175.510 0.072 0.000 1.063 49 N CA -0.603 52.503 53.050 0.094 0.000 0.883 49 N CB 2.043 40.574 38.487 0.072 0.000 1.465 49 N HN 0.192 nan 8.380 nan 0.000 0.493 50 S N 1.962 117.690 115.700 0.046 0.000 2.533 50 S HA 0.188 4.657 4.470 -0.003 0.000 0.282 50 S C 1.483 176.091 174.600 0.013 0.000 1.304 50 S CA -0.350 57.866 58.200 0.028 0.000 1.063 50 S CB 0.117 63.346 63.200 0.049 0.000 0.881 50 S HN 0.344 nan 8.310 nan 0.000 0.493 51 I N 3.064 123.612 120.570 -0.036 0.000 3.172 51 I HA 0.222 4.390 4.170 -0.003 0.000 0.278 51 I C 1.010 177.062 176.117 -0.109 0.000 1.174 51 I CA 0.515 61.783 61.300 -0.053 0.000 1.445 51 I CB -0.702 37.248 38.000 -0.082 0.000 1.175 51 I HN 0.481 nan 8.210 nan 0.000 0.447 52 S N 0.784 116.358 115.700 -0.210 0.000 2.677 52 S HA 0.321 4.790 4.470 -0.003 0.000 0.283 52 S C 0.699 175.245 174.600 -0.091 0.000 1.159 52 S CA -0.512 57.583 58.200 -0.175 0.000 1.001 52 S CB 1.299 64.257 63.200 -0.403 0.000 1.032 52 S HN 0.062 nan 8.310 nan 0.000 0.487 53 Q N 1.148 120.932 119.800 -0.026 0.000 2.172 53 Q HA 0.060 4.399 4.340 -0.003 0.000 0.200 53 Q C 0.654 176.640 176.000 -0.022 0.000 0.964 53 Q CA 0.699 56.495 55.803 -0.011 0.000 0.855 53 Q CB -0.003 28.738 28.738 0.006 0.000 0.918 53 Q HN 0.602 nan 8.270 nan 0.000 0.444 54 c N -0.221 118.375 118.600 -0.006 0.000 2.871 54 c HA 0.583 5.152 4.570 -0.003 0.000 0.378 54 c C -1.119 173.012 174.090 0.069 0.000 1.052 54 c CA -0.572 55.763 56.329 0.009 0.000 1.250 54 c CB 1.589 44.101 42.510 0.003 0.000 1.689 54 c HN 0.189 nan 8.230 nan 0.000 0.506 55 S N 4.124 119.901 115.700 0.129 0.000 2.733 55 S HA 0.474 4.943 4.470 -0.003 0.000 0.294 55 S C -0.744 174.048 174.600 0.320 0.000 1.149 55 S CA -0.234 58.117 58.200 0.251 0.000 1.034 55 S CB 1.181 64.596 63.200 0.359 0.000 1.015 55 S HN 0.841 nan 8.310 nan 0.000 0.486 56 Q N 3.355 123.290 119.800 0.225 0.000 3.135 56 Q HA 0.290 4.629 4.340 -0.003 0.000 0.344 56 Q C 0.224 176.350 176.000 0.211 0.000 1.321 56 Q CA -0.234 55.692 55.803 0.206 0.000 1.050 56 Q CB 0.349 29.152 28.738 0.108 0.000 1.498 56 Q HN 0.815 nan 8.270 nan 0.000 0.503 57 T N -3.904 110.829 114.554 0.300 0.000 2.647 57 T HA 0.508 4.857 4.350 -0.003 0.000 0.295 57 T C -0.009 174.657 174.700 -0.057 0.000 1.126 57 T CA -0.802 61.354 62.100 0.094 0.000 1.040 57 T CB 0.731 69.610 68.868 0.019 0.000 1.472 57 T HN 0.230 nan 8.240 nan 0.000 0.500 58 L N 1.217 122.111 121.223 -0.549 0.000 3.289 58 L HA 0.501 4.840 4.340 -0.003 0.000 0.291 58 L C 0.190 175.951 176.870 -1.848 0.000 1.279 58 L CA -0.332 53.727 54.840 -1.302 0.000 1.025 58 L CB 0.301 41.971 42.059 -0.649 0.000 1.413 58 L HN 1.011 nan 8.230 nan 0.000 0.593 59 S N -1.648 113.091 115.700 -1.601 0.000 2.595 59 S HA 0.595 5.064 4.470 -0.003 0.000 0.270 59 S C -1.708 172.646 174.600 -0.410 0.000 1.145 59 S CA -0.657 56.840 58.200 -1.171 0.000 0.825 59 S CB 2.442 65.069 63.200 -0.956 0.000 1.107 59 S HN 0.055 nan 8.310 nan 0.000 0.461 60 Y N 0.678 120.775 120.300 -0.337 0.000 2.519 60 Y HA 0.500 5.048 4.550 -0.003 0.000 0.336 60 Y C -1.736 174.056 175.900 -0.180 0.000 1.089 60 Y CA -0.524 57.511 58.100 -0.109 0.000 1.025 60 Y CB 1.895 40.411 38.460 0.093 0.000 1.318 60 Y HN 0.898 nan 8.280 nan 0.000 0.452 61 D N 5.513 125.552 120.400 -0.602 0.000 2.411 61 D HA 0.214 4.852 4.640 -0.003 0.000 0.225 61 D C 0.126 176.315 176.300 -0.184 0.000 1.156 61 D CA 0.241 54.024 54.000 -0.361 0.000 0.874 61 D CB 0.750 41.349 40.800 -0.335 0.000 1.034 61 D HN 0.755 nan 8.370 nan 0.000 0.502 62 L N 2.977 124.220 121.223 0.034 0.000 2.629 62 L HA 0.027 4.365 4.340 -0.003 0.000 0.230 62 L C 2.030 178.989 176.870 0.148 0.000 1.151 62 L CA -0.016 54.923 54.840 0.164 0.000 0.924 62 L CB 0.015 42.196 42.059 0.203 0.000 1.137 62 L HN 0.299 nan 8.230 nan 0.000 0.457 63 T N 0.628 115.231 114.554 0.081 0.000 2.652 63 T HA -0.253 4.096 4.350 -0.003 0.000 0.267 63 T C 2.161 176.928 174.700 0.112 0.000 1.039 63 T CA 1.678 63.815 62.100 0.062 0.000 1.153 63 T CB -0.089 68.741 68.868 -0.062 0.000 0.863 63 T HN 0.509 nan 8.240 nan 0.000 0.428 64 A N 1.193 124.057 122.820 0.072 0.000 1.986 64 A HA -0.101 4.217 4.320 -0.003 0.000 0.220 64 A C 2.433 180.079 177.584 0.104 0.000 1.171 64 A CA 2.032 54.117 52.037 0.079 0.000 0.640 64 A CB -0.843 18.192 19.000 0.057 0.000 0.811 64 A HN 0.577 nan 8.150 nan 0.000 0.451 65 V N -3.469 116.507 119.914 0.105 0.000 3.621 65 V HA 0.163 4.282 4.120 -0.003 0.000 0.285 65 V C 1.122 177.227 176.094 0.017 0.000 1.346 65 V CA 1.202 63.555 62.300 0.088 0.000 1.104 65 V CB -0.694 31.183 31.823 0.091 0.000 0.913 65 V HN 0.587 nan 8.190 nan 0.000 0.432 66 T N -2.899 111.671 114.554 0.028 0.000 3.296 66 T HA 0.418 4.766 4.350 -0.003 0.000 0.285 66 T C 1.097 175.907 174.700 0.183 0.000 1.014 66 T CA -0.157 61.848 62.100 -0.159 0.000 0.920 66 T CB 0.025 68.739 68.868 -0.256 0.000 1.143 66 T HN 0.295 nan 8.240 nan 0.000 0.522 67 L N 0.619 122.015 121.223 0.287 0.000 2.447 67 L HA -0.014 4.324 4.340 -0.003 0.000 0.225 67 L C 1.308 178.451 176.870 0.455 0.000 1.148 67 L CA 1.027 56.142 54.840 0.459 0.000 0.808 67 L CB -0.292 41.964 42.059 0.328 0.000 0.928 67 L HN 0.273 nan 8.230 nan 0.000 0.448 68 D N -0.774 119.829 120.400 0.340 0.000 2.339 68 D HA -0.018 4.620 4.640 -0.003 0.000 0.217 68 D C 1.867 178.250 176.300 0.139 0.000 1.050 68 D CA 0.018 54.195 54.000 0.295 0.000 0.856 68 D CB 0.392 41.349 40.800 0.261 0.000 0.922 68 D HN 0.078 nan 8.370 nan 0.000 0.518 69 L N 0.353 121.569 121.223 -0.011 0.000 2.034 69 L HA -0.272 4.066 4.340 -0.003 0.000 0.217 69 L C 1.296 177.782 176.870 -0.640 0.000 1.077 69 L CA 1.908 56.489 54.840 -0.432 0.000 0.769 69 L CB -0.771 40.675 42.059 -1.023 0.000 0.890 69 L HN 0.118 nan 8.230 nan 0.000 0.435 70 Y N -1.861 118.275 120.300 -0.273 0.000 2.553 70 Y HA 0.026 4.575 4.550 -0.003 0.000 0.303 70 Y C 1.544 177.136 175.900 -0.513 0.000 1.194 70 Y CA 0.427 58.278 58.100 -0.414 0.000 1.305 70 Y CB -0.310 37.868 38.460 -0.470 0.000 1.045 70 Y HN 0.342 nan 8.280 nan 0.000 0.514 71 H N -2.081 116.997 119.070 0.014 0.000 3.398 71 H HA 0.288 4.842 4.556 -0.003 0.000 0.260 71 H C 0.641 175.943 175.328 -0.044 0.000 1.189 71 H CA 0.331 56.383 56.048 0.007 0.000 1.145 71 H CB 0.507 30.298 29.762 0.049 0.000 1.599 71 H HN 0.243 nan 8.280 nan 0.000 0.615 72 S N -0.137 115.552 115.700 -0.018 0.000 2.798 72 S HA 0.300 4.768 4.470 -0.003 0.000 0.312 72 S C 0.598 175.112 174.600 -0.145 0.000 1.122 72 S CA -0.827 57.315 58.200 -0.097 0.000 0.949 72 S CB 1.790 64.876 63.200 -0.190 0.000 1.235 72 S HN 0.039 nan 8.310 nan 0.000 0.552 73 N N 0.685 119.294 118.700 -0.152 0.000 2.279 73 N HA 0.340 5.079 4.740 -0.003 0.000 0.226 73 N C 0.778 176.165 175.510 -0.205 0.000 1.126 73 N CA 0.762 53.741 53.050 -0.119 0.000 0.846 73 N CB 0.070 38.583 38.487 0.042 0.000 1.050 73 N HN 1.045 nan 8.380 nan 0.000 0.502 74 G N 0.393 109.011 108.800 -0.303 0.000 2.760 74 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.246 74 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.246 74 G C -1.355 173.340 174.900 -0.343 0.000 1.359 74 G CA -0.636 44.291 45.100 -0.288 0.000 0.861 74 G HN 0.192 nan 8.290 nan 0.000 0.541 75 Y N -0.809 119.432 120.300 -0.098 0.000 2.698 75 Y HA 0.892 5.440 4.550 -0.002 0.000 0.332 75 Y C 0.706 176.633 175.900 0.045 0.000 1.119 75 Y CA -1.105 56.991 58.100 -0.007 0.000 1.109 75 Y CB 1.490 39.987 38.460 0.061 0.000 1.308 75 Y HN 0.602 nan 8.280 nan 0.000 0.499 76 R N 0.813 121.438 120.500 0.208 0.000 2.575 76 R HA 0.835 5.173 4.340 -0.003 0.000 0.293 76 R C -1.285 175.209 176.300 0.323 0.000 0.983 76 R CA -0.967 55.255 56.100 0.205 0.000 0.887 76 R CB 1.915 32.218 30.300 0.005 0.000 1.184 76 R HN 0.838 nan 8.270 nan 0.000 0.445 77 A N 3.111 126.214 122.820 0.472 0.000 2.356 77 A HA 0.877 5.195 4.320 -0.003 0.000 0.323 77 A C -0.521 177.246 177.584 0.305 0.000 1.119 77 A CA -0.757 51.513 52.037 0.389 0.000 0.790 77 A CB 1.608 20.699 19.000 0.151 0.000 1.273 77 A HN 0.817 nan 8.150 nan 0.000 0.452 78 R N -0.461 120.112 120.500 0.121 0.000 2.710 78 R HA 0.800 5.138 4.340 -0.003 0.000 0.270 78 R C -2.080 174.188 176.300 -0.054 0.000 1.021 78 R CA -0.724 55.345 56.100 -0.052 0.000 0.889 78 R CB 1.452 31.516 30.300 -0.393 0.000 1.243 78 R HN 0.532 nan 8.270 nan 0.000 0.464 79 V N 0.737 120.655 119.914 0.006 0.000 3.049 79 V HA 0.690 4.808 4.120 -0.003 0.000 0.309 79 V C -0.973 175.089 176.094 -0.054 0.000 1.148 79 V CA -1.029 61.198 62.300 -0.122 0.000 0.990 79 V CB 2.081 33.501 31.823 -0.672 0.000 1.039 79 V HN 0.957 nan 8.190 nan 0.000 0.430 80 R N 2.115 122.465 120.500 -0.249 0.000 2.584 80 R HA 0.874 5.213 4.340 -0.003 0.000 0.276 80 R C -0.731 175.410 176.300 -0.265 0.000 1.046 80 R CA -0.507 55.343 56.100 -0.416 0.000 0.906 80 R CB 1.986 31.629 30.300 -1.094 0.000 1.215 80 R HN 0.928 nan 8.270 nan 0.000 0.449 81 A N 2.480 125.221 122.820 -0.130 0.000 2.371 81 A HA 0.543 4.861 4.320 -0.003 0.000 0.257 81 A C 0.242 177.687 177.584 -0.232 0.000 1.089 81 A CA -0.254 51.665 52.037 -0.196 0.000 0.794 81 A CB 0.738 19.662 19.000 -0.128 0.000 1.029 81 A HN 0.917 nan 8.150 nan 0.000 0.488 82 V N -0.451 119.304 119.914 -0.265 0.000 2.760 82 V HA 0.807 4.925 4.120 -0.003 0.000 0.309 82 V C -1.429 174.559 176.094 -0.176 0.000 1.077 82 V CA -0.777 61.423 62.300 -0.167 0.000 0.910 82 V CB 2.115 33.869 31.823 -0.116 0.000 1.008 82 V HN 0.833 nan 8.190 nan 0.000 0.424 83 D N 2.339 122.653 120.400 -0.143 0.000 2.616 83 D HA 0.621 5.259 4.640 -0.003 0.000 0.238 83 D C 0.466 176.698 176.300 -0.112 0.000 1.354 83 D CA 1.305 55.230 54.000 -0.125 0.000 0.970 83 D CB 1.588 42.317 40.800 -0.119 0.000 1.369 83 D HN 1.563 nan 8.370 nan 0.000 0.585 84 G N 3.031 111.777 108.800 -0.090 0.000 2.550 84 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.277 84 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.277 84 G C 1.010 175.851 174.900 -0.099 0.000 1.190 84 G CA 0.691 45.741 45.100 -0.083 0.000 0.971 84 G HN 1.164 nan 8.290 nan 0.000 0.559 85 S N 0.416 116.045 115.700 -0.119 0.000 2.558 85 S HA 0.214 4.682 4.470 -0.003 0.000 0.217 85 S C 1.070 175.481 174.600 -0.314 0.000 0.975 85 S CA 1.040 59.149 58.200 -0.151 0.000 0.912 85 S CB -0.094 63.037 63.200 -0.115 0.000 0.776 85 S HN 1.095 nan 8.310 nan 0.000 0.526 86 R N 0.711 121.019 120.500 -0.320 0.000 2.536 86 R HA 0.695 5.034 4.340 -0.003 0.000 0.279 86 R C -0.810 175.206 176.300 -0.474 0.000 1.001 86 R CA -0.742 55.072 56.100 -0.477 0.000 1.027 86 R CB 0.365 30.503 30.300 -0.270 0.000 1.096 86 R HN 0.502 nan 8.270 nan 0.000 0.502 87 H N -1.192 117.782 119.070 -0.161 0.000 2.990 87 H HA 0.487 5.041 4.556 -0.003 0.000 0.343 87 H C -0.881 174.312 175.328 -0.226 0.000 1.270 87 H CA -1.017 54.896 56.048 -0.224 0.000 1.118 87 H CB 0.845 30.426 29.762 -0.301 0.000 1.861 87 H HN 0.830 nan 8.280 nan 0.000 0.544 88 S N -0.172 115.468 115.700 -0.101 0.000 2.719 88 S HA 0.331 4.800 4.470 -0.003 0.000 0.285 88 S C -0.088 174.373 174.600 -0.233 0.000 1.137 88 S CA -1.114 57.005 58.200 -0.134 0.000 1.012 88 S CB 0.857 63.989 63.200 -0.114 0.000 1.134 88 S HN 0.623 nan 8.310 nan 0.000 0.544 89 Q N -0.466 119.237 119.800 -0.162 0.000 2.443 89 Q HA 0.224 4.563 4.340 -0.003 0.000 0.232 89 Q C -0.982 174.894 176.000 -0.207 0.000 1.026 89 Q CA 0.187 55.899 55.803 -0.151 0.000 0.924 89 Q CB 0.342 29.056 28.738 -0.040 0.000 1.256 89 Q HN 0.744 nan 8.270 nan 0.000 0.519 90 W N 0.122 121.337 121.300 -0.142 0.000 2.313 90 W HA 0.216 4.875 4.660 -0.002 0.000 0.328 90 W C 0.130 176.562 176.519 -0.145 0.000 1.197 90 W CA -0.182 57.043 57.345 -0.200 0.000 1.235 90 W CB 1.033 30.299 29.460 -0.323 0.000 1.158 90 W HN 0.209 nan 8.180 nan 0.000 0.578 91 T N 2.913 117.551 114.554 0.140 0.000 2.864 91 T HA 0.345 4.694 4.350 -0.003 0.000 0.310 91 T C -0.374 174.372 174.700 0.078 0.000 1.040 91 T CA -0.669 61.483 62.100 0.086 0.000 0.977 91 T CB 0.203 69.108 68.868 0.062 0.000 0.976 91 T HN 0.323 nan 8.240 nan 0.000 0.459 92 V N 2.053 122.017 119.914 0.083 0.000 2.743 92 V HA 0.756 4.874 4.120 -0.003 0.000 0.301 92 V C 0.647 176.845 176.094 0.174 0.000 1.057 92 V CA -0.945 61.427 62.300 0.120 0.000 1.006 92 V CB 0.874 32.795 31.823 0.163 0.000 1.024 92 V HN 0.896 nan 8.190 nan 0.000 0.473 93 T N 1.280 115.968 114.554 0.224 0.000 2.940 93 T HA 0.124 4.472 4.350 -0.003 0.000 0.309 93 T C 0.929 175.761 174.700 0.221 0.000 1.056 93 T CA 0.799 63.050 62.100 0.252 0.000 1.137 93 T CB -0.426 68.639 68.868 0.328 0.000 0.976 93 T HN 0.816 nan 8.240 nan 0.000 0.547 94 N N 1.321 120.142 118.700 0.201 0.000 2.069 94 N HA -0.084 4.654 4.740 -0.003 0.000 0.191 94 N C 1.080 176.670 175.510 0.134 0.000 1.031 94 N CA 1.426 54.566 53.050 0.149 0.000 0.852 94 N CB -0.067 38.495 38.487 0.125 0.000 1.018 94 N HN 0.894 nan 8.380 nan 0.000 0.423 95 T N -1.792 112.854 114.554 0.153 0.000 2.937 95 T HA 0.342 4.691 4.350 -0.003 0.000 0.283 95 T C -0.133 174.642 174.700 0.125 0.000 1.012 95 T CA -0.946 61.219 62.100 0.110 0.000 0.997 95 T CB 2.285 71.209 68.868 0.094 0.000 1.136 95 T HN -0.032 nan 8.240 nan 0.000 0.551 96 R N 0.510 121.027 120.500 0.029 0.000 2.298 96 R HA 0.353 4.691 4.340 -0.003 0.000 0.310 96 R C -0.893 175.423 176.300 0.026 0.000 1.068 96 R CA -0.707 55.385 56.100 -0.014 0.000 0.957 96 R CB 0.108 30.267 30.300 -0.236 0.000 1.003 96 R HN 0.627 nan 8.270 nan 0.000 0.454 97 F N 4.727 124.608 119.950 -0.115 0.000 2.471 97 F HA 0.171 4.696 4.527 -0.002 0.000 0.365 97 F C -0.211 175.418 175.800 -0.286 0.000 1.095 97 F CA 0.224 58.048 58.000 -0.293 0.000 1.174 97 F CB 0.460 39.018 39.000 -0.738 0.000 1.105 97 F HN 0.588 nan 8.300 nan 0.000 0.535 98 S N 4.040 119.259 115.700 -0.801 0.000 2.851 98 S HA 0.361 4.830 4.470 -0.003 0.000 0.313 98 S C 0.291 174.379 174.600 -0.853 0.000 1.163 98 S CA -0.208 57.546 58.200 -0.742 0.000 0.850 98 S CB 1.029 63.990 63.200 -0.398 0.000 1.245 98 S HN 0.611 nan 8.310 nan 0.000 0.558 99 V N 1.159 120.723 119.914 -0.583 0.000 2.867 99 V HA -0.088 4.031 4.120 -0.003 0.000 0.260 99 V C 1.391 177.397 176.094 -0.146 0.000 1.099 99 V CA 2.245 64.324 62.300 -0.369 0.000 1.122 99 V CB -1.191 30.534 31.823 -0.163 0.000 0.708 99 V HN 0.821 nan 8.190 nan 0.000 0.490 100 D N 0.413 120.713 120.400 -0.167 0.000 2.218 100 D HA -0.124 4.515 4.640 -0.003 0.000 0.204 100 D C 1.812 178.092 176.300 -0.033 0.000 0.976 100 D CA 1.300 55.259 54.000 -0.068 0.000 0.853 100 D CB -0.073 40.683 40.800 -0.073 0.000 0.939 100 D HN 0.666 nan 8.370 nan 0.000 0.481 101 E N 0.117 120.276 120.200 -0.069 0.000 2.403 101 E HA 0.096 4.444 4.350 -0.003 0.000 0.188 101 E C -0.264 176.446 176.600 0.183 0.000 1.056 101 E CA -0.132 56.323 56.400 0.092 0.000 0.892 101 E CB 1.008 30.843 29.700 0.225 0.000 1.049 101 E HN -0.011 nan 8.360 nan 0.000 0.465 102 V N 1.826 121.807 119.914 0.112 0.000 2.406 102 V HA 0.078 4.196 4.120 -0.003 0.000 0.272 102 V C 0.450 176.659 176.094 0.192 0.000 1.043 102 V CA -0.323 62.112 62.300 0.226 0.000 0.915 102 V CB 1.438 33.439 31.823 0.296 0.000 0.988 102 V HN 0.064 nan 8.190 nan 0.000 0.466 103 T N 7.284 121.967 114.554 0.216 0.000 2.737 103 T HA 0.405 4.753 4.350 -0.003 0.000 0.296 103 T C 0.175 174.953 174.700 0.129 0.000 0.922 103 T CA -0.169 62.017 62.100 0.143 0.000 1.079 103 T CB 0.016 68.977 68.868 0.155 0.000 0.892 103 T HN 0.354 nan 8.240 nan 0.000 0.514 104 L N 4.416 125.657 121.223 0.029 0.000 2.453 104 L HA 0.388 4.726 4.340 -0.003 0.000 0.272 104 L C 1.133 178.004 176.870 0.002 0.000 1.182 104 L CA -0.138 54.699 54.840 -0.006 0.000 0.858 104 L CB 0.043 42.012 42.059 -0.150 0.000 1.120 104 L HN 0.730 nan 8.230 nan 0.000 0.474 105 T N -0.346 114.224 114.554 0.025 0.000 2.868 105 T HA 0.633 4.982 4.350 -0.003 0.000 0.306 105 T C -0.536 174.116 174.700 -0.080 0.000 1.224 105 T CA -0.891 61.206 62.100 -0.004 0.000 1.012 105 T CB 1.735 70.641 68.868 0.063 0.000 1.221 105 T HN 0.409 nan 8.240 nan 0.000 0.499 106 V N 0.011 119.884 119.914 -0.067 0.000 2.612 106 V HA 0.857 4.975 4.120 -0.003 0.000 0.301 106 V C 1.445 177.502 176.094 -0.062 0.000 1.046 106 V CA 0.032 62.269 62.300 -0.105 0.000 0.946 106 V CB 0.923 32.709 31.823 -0.061 0.000 1.003 106 V HN 1.171 nan 8.190 nan 0.000 0.459 107 G N 2.338 111.090 108.800 -0.080 0.000 2.418 107 G HA2 0.262 4.221 3.960 -0.003 0.000 0.217 107 G HA3 0.262 4.221 3.960 -0.003 0.000 0.217 107 G C 0.584 175.477 174.900 -0.011 0.000 1.158 107 G CA 1.140 46.222 45.100 -0.029 0.000 0.771 107 G HN 1.757 nan 8.290 nan 0.000 0.545 108 S N -3.090 112.599 115.700 -0.018 0.000 2.683 108 S HA 0.446 4.915 4.470 -0.003 0.000 0.264 108 S C -1.726 172.876 174.600 0.002 0.000 1.066 108 S CA -0.689 57.514 58.200 0.004 0.000 0.846 108 S CB 1.584 64.789 63.200 0.008 0.000 1.114 108 S HN 0.604 nan 8.310 nan 0.000 0.476 109 V N 1.810 121.740 119.914 0.026 0.000 2.638 109 V HA 0.609 4.728 4.120 -0.003 0.000 0.306 109 V C -1.118 174.992 176.094 0.025 0.000 1.052 109 V CA -0.763 61.562 62.300 0.041 0.000 0.885 109 V CB 1.888 33.772 31.823 0.101 0.000 0.999 109 V HN 0.864 nan 8.190 nan 0.000 0.424 110 N N 4.199 122.895 118.700 -0.008 0.000 2.362 110 N HA 0.700 5.439 4.740 -0.003 0.000 0.298 110 N C -1.226 174.241 175.510 -0.072 0.000 1.048 110 N CA -0.406 52.624 53.050 -0.033 0.000 0.858 110 N CB 2.723 41.181 38.487 -0.048 0.000 1.218 110 N HN 0.507 nan 8.380 nan 0.000 0.488 111 L N 1.571 122.757 121.223 -0.062 0.000 2.356 111 L HA 0.469 4.807 4.340 -0.003 0.000 0.277 111 L C 0.079 176.882 176.870 -0.112 0.000 0.996 111 L CA -0.563 54.218 54.840 -0.098 0.000 0.822 111 L CB 1.774 43.808 42.059 -0.042 0.000 1.256 111 L HN 0.309 nan 8.230 nan 0.000 0.413 112 E N 3.908 124.002 120.200 -0.176 0.000 2.238 112 E HA 0.490 4.838 4.350 -0.003 0.000 0.267 112 E C -0.934 175.542 176.600 -0.206 0.000 0.887 112 E CA -0.856 55.442 56.400 -0.171 0.000 0.769 112 E CB 3.195 32.759 29.700 -0.225 0.000 1.187 112 E HN 0.516 nan 8.360 nan 0.000 0.416 113 I N -0.115 120.382 120.570 -0.121 0.000 2.304 113 I HA 0.414 4.583 4.170 -0.003 0.000 0.291 113 I C -0.181 175.899 176.117 -0.061 0.000 1.018 113 I CA -0.290 60.926 61.300 -0.139 0.000 1.260 113 I CB 0.564 38.502 38.000 -0.103 0.000 1.390 113 I HN 0.529 nan 8.210 nan 0.000 0.475 114 H N 3.668 122.472 119.070 -0.444 0.000 3.811 114 H HA 0.215 4.770 4.556 -0.003 0.000 0.294 114 H C 0.800 175.763 175.328 -0.608 0.000 1.558 114 H CA -0.475 55.228 56.048 -0.575 0.000 1.457 114 H CB 0.484 29.708 29.762 -0.896 0.000 0.762 114 H HN 0.695 nan 8.280 nan 0.000 0.758 115 N N 0.197 118.540 118.700 -0.594 0.000 1.997 115 N HA -0.103 4.635 4.740 -0.003 0.000 0.198 115 N C 0.711 176.030 175.510 -0.317 0.000 1.063 115 N CA 2.066 54.898 53.050 -0.363 0.000 0.860 115 N CB -0.533 37.847 38.487 -0.178 0.000 1.063 115 N HN 0.590 nan 8.380 nan 0.000 0.424 116 G N -1.731 106.848 108.800 -0.368 0.000 4.876 116 G HA2 0.462 4.420 3.960 -0.003 0.000 0.219 116 G HA3 0.462 4.420 3.960 -0.003 0.000 0.219 116 G C -1.073 173.813 174.900 -0.023 0.000 0.877 116 G CA -0.179 44.838 45.100 -0.138 0.000 0.718 116 G HN 0.467 nan 8.290 nan 0.000 0.518 117 F N -1.035 118.886 119.950 -0.048 0.000 2.978 117 F HA 0.721 5.246 4.527 -0.002 0.000 0.324 117 F C -1.623 174.076 175.800 -0.168 0.000 1.157 117 F CA -2.441 55.501 58.000 -0.098 0.000 0.879 117 F CB 0.729 39.691 39.000 -0.063 0.000 1.364 117 F HN 0.093 nan 8.300 nan 0.000 0.465 118 I N 1.212 121.899 120.570 0.195 0.000 2.474 118 I HA 0.716 4.885 4.170 -0.003 0.000 0.294 118 I C -1.569 174.557 176.117 0.015 0.000 1.005 118 I CA -1.094 60.190 61.300 -0.025 0.000 1.113 118 I CB 1.814 39.699 38.000 -0.192 0.000 1.289 118 I HN 0.620 nan 8.210 nan 0.000 0.436 119 L N 4.783 125.904 121.223 -0.171 0.000 2.305 119 L HA 0.780 5.118 4.340 -0.003 0.000 0.284 119 L C 0.179 176.746 176.870 -0.504 0.000 1.013 119 L CA 0.204 54.844 54.840 -0.334 0.000 0.819 119 L CB 1.529 43.351 42.059 -0.394 0.000 1.227 119 L HN 0.824 nan 8.230 nan 0.000 0.417 120 G N 3.951 112.189 108.800 -0.936 0.000 2.379 120 G HA2 0.554 4.513 3.960 -0.003 0.000 0.327 120 G HA3 0.554 4.513 3.960 -0.003 0.000 0.327 120 G C -1.127 173.343 174.900 -0.716 0.000 1.145 120 G CA -0.616 43.793 45.100 -1.151 0.000 0.905 120 G HN 0.556 nan 8.290 nan 0.000 0.466 121 K N 2.724 122.942 120.400 -0.303 0.000 2.483 121 K HA 0.350 4.669 4.320 -0.003 0.000 0.256 121 K C -0.622 175.941 176.600 -0.062 0.000 0.961 121 K CA -0.529 55.669 56.287 -0.149 0.000 0.873 121 K CB 2.496 34.927 32.500 -0.115 0.000 1.107 121 K HN 0.364 nan 8.250 nan 0.000 0.432 122 I N 3.917 124.450 120.570 -0.062 0.000 2.322 122 I HA 0.027 4.195 4.170 -0.003 0.000 0.292 122 I C 0.086 176.126 176.117 -0.128 0.000 1.060 122 I CA -0.506 60.718 61.300 -0.127 0.000 1.309 122 I CB 0.691 38.456 38.000 -0.391 0.000 1.415 122 I HN 0.331 nan 8.210 nan 0.000 0.492 123 Q N 7.411 127.158 119.800 -0.088 0.000 2.331 123 Q HA 0.446 4.785 4.340 -0.003 0.000 0.257 123 Q C -0.338 175.601 176.000 -0.102 0.000 0.957 123 Q CA -0.503 55.257 55.803 -0.073 0.000 0.923 123 Q CB 1.831 30.545 28.738 -0.040 0.000 1.212 123 Q HN 0.594 nan 8.270 nan 0.000 0.443 124 L N 4.679 125.821 121.223 -0.135 0.000 2.464 124 L HA 0.204 4.542 4.340 -0.003 0.000 0.264 124 L C -1.685 175.100 176.870 -0.142 0.000 1.199 124 L CA -1.635 53.050 54.840 -0.258 0.000 0.818 124 L CB -0.013 41.828 42.059 -0.365 0.000 1.102 124 L HN 0.323 nan 8.230 nan 0.000 0.473 125 P HA -0.011 nan 4.420 nan 0.000 0.262 125 P C -0.944 176.496 177.300 0.234 0.000 1.199 125 P CA 0.056 63.209 63.100 0.090 0.000 0.763 125 P CB 0.443 32.268 31.700 0.208 0.000 0.790 126 R N 4.092 124.685 120.500 0.156 0.000 3.057 126 R HA 0.286 4.625 4.340 -0.003 0.000 0.291 126 R C -1.835 174.518 176.300 0.089 0.000 1.394 126 R CA -1.479 54.702 56.100 0.136 0.000 1.630 126 R CB 0.056 30.397 30.300 0.070 0.000 1.268 126 R HN 0.511 nan 8.270 nan 0.000 0.621 127 P HA -0.011 nan 4.420 nan 0.000 0.265 127 P C 0.526 177.790 177.300 -0.059 0.000 1.193 127 P CA -0.013 63.102 63.100 0.025 0.000 0.765 127 P CB 0.944 32.669 31.700 0.043 0.000 0.823 128 K N 2.540 122.913 120.400 -0.046 0.000 2.103 128 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 128 K C 1.656 178.193 176.600 -0.106 0.000 1.048 128 K CA 1.415 57.666 56.287 -0.060 0.000 0.930 128 K CB -0.419 32.061 32.500 -0.033 0.000 0.716 128 K HN 0.314 nan 8.250 nan 0.000 0.444 129 M N 1.238 120.760 119.600 -0.130 0.000 2.506 129 M HA 0.115 4.593 4.480 -0.003 0.000 0.260 129 M C 0.663 176.748 176.300 -0.358 0.000 1.104 129 M CA 0.119 55.320 55.300 -0.165 0.000 1.112 129 M CB 0.113 32.660 32.600 -0.087 0.000 1.401 129 M HN 0.198 nan 8.290 nan 0.000 0.473 130 A N 2.180 124.627 122.820 -0.622 0.000 2.548 130 A HA 0.251 4.569 4.320 -0.003 0.000 0.247 130 A C -2.152 175.081 177.584 -0.584 0.000 1.067 130 A CA -1.041 50.274 52.037 -1.203 0.000 0.757 130 A CB -0.875 17.370 19.000 -1.257 0.000 0.996 130 A HN 0.116 nan 8.150 nan 0.000 0.504 131 P HA 0.013 nan 4.420 nan 0.000 0.268 131 P C 1.082 178.316 177.300 -0.110 0.000 1.189 131 P CA 0.850 63.854 63.100 -0.160 0.000 0.771 131 P CB 0.549 32.233 31.700 -0.026 0.000 0.822 132 A N 3.253 126.041 122.820 -0.053 0.000 1.873 132 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 132 A C 1.986 179.575 177.584 0.007 0.000 1.193 132 A CA 1.934 53.957 52.037 -0.024 0.000 0.629 132 A CB -1.272 17.721 19.000 -0.012 0.000 0.826 132 A HN 0.709 nan 8.150 nan 0.000 0.447 133 Q N 0.189 120.004 119.800 0.025 0.000 2.167 133 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 133 Q C -0.547 175.509 176.000 0.094 0.000 0.970 133 Q CA 1.399 57.233 55.803 0.052 0.000 0.855 133 Q CB -0.981 27.785 28.738 0.048 0.000 0.911 133 Q HN 0.512 nan 8.270 nan 0.000 0.438 134 D N 2.275 122.745 120.400 0.118 0.000 2.489 134 D HA 0.158 4.796 4.640 -0.003 0.000 0.237 134 D C -0.812 175.611 176.300 0.204 0.000 1.212 134 D CA 0.377 54.492 54.000 0.193 0.000 1.058 134 D CB 0.393 41.349 40.800 0.259 0.000 1.098 134 D HN 0.075 nan 8.370 nan 0.000 0.509 135 T N 0.555 115.230 114.554 0.203 0.000 2.927 135 T HA 0.095 4.443 4.350 -0.003 0.000 0.281 135 T C 0.916 175.781 174.700 0.275 0.000 0.998 135 T CA -0.528 61.724 62.100 0.254 0.000 1.019 135 T CB 0.757 69.713 68.868 0.147 0.000 1.061 135 T HN 0.340 nan 8.240 nan 0.000 0.518 136 Y N 1.433 121.785 120.300 0.086 0.000 2.114 136 Y HA -0.123 4.425 4.550 -0.002 0.000 0.284 136 Y C 2.217 178.061 175.900 -0.094 0.000 1.143 136 Y CA 1.967 59.898 58.100 -0.281 0.000 1.135 136 Y CB 0.051 38.311 38.460 -0.334 0.000 0.980 136 Y HN 0.730 nan 8.280 nan 0.000 0.499 137 E N -0.515 119.796 120.200 0.185 0.000 2.204 137 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 137 E C 2.405 178.976 176.600 -0.048 0.000 0.990 137 E CA 1.250 57.703 56.400 0.088 0.000 0.821 137 E CB -0.398 29.355 29.700 0.088 0.000 0.750 137 E HN 0.365 nan 8.360 nan 0.000 0.477 138 S N -0.182 115.497 115.700 -0.034 0.000 2.371 138 S HA -0.089 4.379 4.470 -0.003 0.000 0.224 138 S C 1.766 176.272 174.600 -0.158 0.000 1.029 138 S CA 0.764 58.931 58.200 -0.055 0.000 0.978 138 S CB -0.040 63.178 63.200 0.030 0.000 0.833 138 S HN 0.099 nan 8.310 nan 0.000 0.466 139 I N 0.523 120.915 120.570 -0.298 0.000 2.193 139 I HA 0.100 4.269 4.170 -0.003 0.000 0.240 139 I C 0.336 175.992 176.117 -0.769 0.000 1.084 139 I CA 0.923 61.860 61.300 -0.605 0.000 1.365 139 I CB -1.453 35.967 38.000 -0.967 0.000 1.064 139 I HN 0.256 nan 8.210 nan 0.000 0.410 140 F N 1.661 121.368 119.950 -0.404 0.000 2.359 140 F HA 0.189 4.714 4.527 -0.003 0.000 0.355 140 F C 1.672 177.293 175.800 -0.297 0.000 1.132 140 F CA -0.470 57.318 58.000 -0.354 0.000 1.246 140 F CB 0.161 38.849 39.000 -0.519 0.000 1.569 140 F HN -0.055 nan 8.300 nan 0.000 0.561 141 S N -0.438 115.104 115.700 -0.263 0.000 2.522 141 S HA 0.047 4.515 4.470 -0.003 0.000 0.227 141 S C 0.400 174.530 174.600 -0.783 0.000 0.986 141 S CA 0.478 58.373 58.200 -0.509 0.000 0.929 141 S CB -0.338 62.448 63.200 -0.690 0.000 0.769 141 S HN 0.451 nan 8.310 nan 0.000 0.529 142 H N -1.081 117.811 119.070 -0.297 0.000 2.980 142 H HA 0.381 4.936 4.556 -0.002 0.000 0.367 142 H C -0.359 174.556 175.328 -0.688 0.000 1.206 142 H CA -1.115 54.476 56.048 -0.762 0.000 1.126 142 H CB 0.645 29.453 29.762 -1.590 0.000 1.838 142 H HN 0.118 nan 8.280 nan 0.000 0.552 143 F N -1.868 118.151 119.950 0.115 0.000 2.988 143 F HA -0.242 4.284 4.527 -0.002 0.000 0.287 143 F C 0.530 176.288 175.800 -0.071 0.000 0.781 143 F CA 0.021 58.026 58.000 0.007 0.000 1.221 143 F CB -2.086 36.920 39.000 0.011 0.000 1.392 143 F HN 0.323 nan 8.300 nan 0.000 0.425 144 R N 1.804 122.305 120.500 0.002 0.000 2.370 144 R HA 0.401 4.740 4.340 -0.003 0.000 0.309 144 R C 0.492 176.628 176.300 -0.273 0.000 1.059 144 R CA 0.205 56.224 56.100 -0.135 0.000 0.981 144 R CB 0.672 30.967 30.300 -0.008 0.000 0.972 144 R HN 0.462 nan 8.270 nan 0.000 0.437 145 E N 1.988 121.878 120.200 -0.516 0.000 2.393 145 E HA 0.433 4.781 4.350 -0.003 0.000 0.265 145 E C -1.240 174.809 176.600 -0.919 0.000 0.941 145 E CA -0.936 55.186 56.400 -0.463 0.000 0.801 145 E CB 1.895 31.461 29.700 -0.224 0.000 1.313 145 E HN 0.334 nan 8.360 nan 0.000 0.435 146 Y N -0.052 120.172 120.300 -0.128 0.000 2.470 146 Y HA 0.282 4.831 4.550 -0.002 0.000 0.341 146 Y C -0.563 175.221 175.900 -0.193 0.000 1.021 146 Y CA -1.018 56.969 58.100 -0.188 0.000 1.025 146 Y CB 2.045 40.386 38.460 -0.200 0.000 1.266 146 Y HN 0.417 nan 8.280 nan 0.000 0.448 147 E N 2.921 123.047 120.200 -0.124 0.000 2.197 147 E HA 0.623 4.972 4.350 -0.003 0.000 0.281 147 E C -1.495 175.103 176.600 -0.004 0.000 0.995 147 E CA -0.155 56.208 56.400 -0.062 0.000 0.808 147 E CB 0.769 30.406 29.700 -0.106 0.000 1.093 147 E HN 0.567 nan 8.360 nan 0.000 0.394 148 I N 3.198 123.826 120.570 0.097 0.000 2.433 148 I HA 0.581 4.750 4.170 -0.003 0.000 0.292 148 I C -0.629 175.617 176.117 0.216 0.000 1.001 148 I CA -1.070 60.287 61.300 0.095 0.000 1.119 148 I CB 1.981 39.844 38.000 -0.229 0.000 1.289 148 I HN 0.598 nan 8.210 nan 0.000 0.438 149 A N 7.504 130.470 122.820 0.244 0.000 2.304 149 A HA 0.826 5.145 4.320 -0.003 0.000 0.314 149 A C -0.911 176.739 177.584 0.110 0.000 1.187 149 A CA -0.364 51.686 52.037 0.020 0.000 0.810 149 A CB 0.434 19.229 19.000 -0.342 0.000 1.183 149 A HN 0.528 nan 8.150 nan 0.000 0.487 150 I N 1.632 122.253 120.570 0.086 0.000 2.433 150 I HA 0.572 4.740 4.170 -0.003 0.000 0.292 150 I C 0.281 176.383 176.117 -0.025 0.000 1.001 150 I CA -0.282 61.083 61.300 0.109 0.000 1.119 150 I CB 1.867 39.957 38.000 0.150 0.000 1.289 150 I HN 0.728 nan 8.210 nan 0.000 0.438 151 R N 5.130 125.558 120.500 -0.120 0.000 2.534 151 R HA 0.593 4.932 4.340 -0.003 0.000 0.301 151 R C -0.963 175.139 176.300 -0.330 0.000 0.961 151 R CA -0.763 55.080 56.100 -0.429 0.000 0.871 151 R CB 1.334 31.151 30.300 -0.804 0.000 1.170 151 R HN 0.556 nan 8.270 nan 0.000 0.446 152 K N 2.033 122.188 120.400 -0.408 0.000 2.118 152 K HA 0.496 4.814 4.320 -0.003 0.000 0.264 152 K C -0.979 175.435 176.600 -0.310 0.000 1.000 152 K CA -0.731 55.270 56.287 -0.477 0.000 0.929 152 K CB 1.851 34.044 32.500 -0.512 0.000 1.021 152 K HN 0.217 nan 8.250 nan 0.000 0.463 153 V N 2.751 122.513 119.914 -0.253 0.000 2.817 153 V HA 0.213 4.332 4.120 -0.003 0.000 0.303 153 V C -2.518 173.514 176.094 -0.104 0.000 1.151 153 V CA -1.912 60.307 62.300 -0.135 0.000 0.929 153 V CB 1.879 33.659 31.823 -0.071 0.000 1.030 153 V HN 0.671 nan 8.190 nan 0.000 0.427 154 P HA 0.547 nan 4.420 nan 0.000 0.270 154 P C 0.182 177.422 177.300 -0.100 0.000 1.223 154 P CA 0.487 63.546 63.100 -0.069 0.000 0.785 154 P CB 0.719 32.390 31.700 -0.047 0.000 0.923 155 G N -0.200 108.549 108.800 -0.084 0.000 2.339 155 G HA2 0.161 4.119 3.960 -0.003 0.000 0.302 155 G HA3 0.161 4.119 3.960 -0.003 0.000 0.302 155 G C -1.502 173.353 174.900 -0.076 0.000 1.425 155 G CA -0.753 44.288 45.100 -0.099 0.000 0.899 155 G HN 0.337 nan 8.290 nan 0.000 0.619 156 Q N -0.841 118.915 119.800 -0.073 0.000 2.526 156 Q HA 0.289 4.628 4.340 -0.003 0.000 0.207 156 Q C -0.161 175.817 176.000 -0.037 0.000 1.078 156 Q CA -0.336 55.451 55.803 -0.027 0.000 1.041 156 Q CB 0.671 29.396 28.738 -0.022 0.000 1.228 156 Q HN 0.473 nan 8.270 nan 0.000 0.603 157 F N 1.650 121.501 119.950 -0.165 0.000 2.660 157 F HA 0.111 4.637 4.527 -0.003 0.000 0.342 157 F C -0.145 175.500 175.800 -0.259 0.000 1.195 157 F CA -0.229 57.635 58.000 -0.228 0.000 1.300 157 F CB 0.031 38.993 39.000 -0.063 0.000 1.616 157 F HN 0.285 nan 8.300 nan 0.000 0.592 158 T N -1.330 112.904 114.554 -0.533 0.000 2.907 158 T HA 0.676 5.024 4.350 -0.003 0.000 0.292 158 T C -0.835 173.431 174.700 -0.723 0.000 1.043 158 T CA -0.586 61.289 62.100 -0.376 0.000 1.003 158 T CB 1.894 70.679 68.868 -0.139 0.000 1.084 158 T HN 0.034 nan 8.240 nan 0.000 0.483 159 F N -0.109 119.663 119.950 -0.296 0.000 2.593 159 F HA 0.656 5.182 4.527 -0.002 0.000 0.320 159 F C 0.426 175.968 175.800 -0.429 0.000 1.060 159 F CA -1.031 56.732 58.000 -0.395 0.000 0.940 159 F CB 2.172 40.841 39.000 -0.552 0.000 1.268 159 F HN 0.571 nan 8.300 nan 0.000 0.475 160 T N 0.264 114.706 114.554 -0.187 0.000 2.771 160 T HA 0.414 4.763 4.350 -0.003 0.000 0.281 160 T C -0.983 173.570 174.700 -0.245 0.000 0.982 160 T CA -0.634 61.379 62.100 -0.145 0.000 0.978 160 T CB 0.311 69.164 68.868 -0.025 0.000 0.930 160 T HN 0.407 nan 8.240 nan 0.000 0.447 161 H N 1.575 120.689 119.070 0.075 0.000 2.467 161 H HA 0.606 5.161 4.556 -0.003 0.000 0.326 161 H C 0.139 175.508 175.328 0.070 0.000 1.094 161 H CA -0.581 55.514 56.048 0.078 0.000 1.253 161 H CB 1.093 30.895 29.762 0.067 0.000 1.439 161 H HN 0.367 nan 8.280 nan 0.000 0.479 162 K N 2.124 122.617 120.400 0.156 0.000 2.426 162 K HA 0.446 4.764 4.320 -0.003 0.000 0.251 162 K C -1.221 175.417 176.600 0.062 0.000 0.941 162 K CA -1.164 55.178 56.287 0.092 0.000 0.808 162 K CB 1.707 34.244 32.500 0.062 0.000 1.265 162 K HN 0.360 nan 8.250 nan 0.000 0.432 163 K N 2.638 123.066 120.400 0.046 0.000 2.323 163 K HA 0.346 4.664 4.320 -0.003 0.000 0.259 163 K C -1.392 175.222 176.600 0.023 0.000 0.947 163 K CA -0.713 55.588 56.287 0.023 0.000 0.819 163 K CB 1.489 34.002 32.500 0.022 0.000 1.109 163 K HN 0.382 nan 8.250 nan 0.000 0.429 164 V N 1.467 121.394 119.914 0.021 0.000 2.680 164 V HA 0.602 4.720 4.120 -0.003 0.000 0.309 164 V C 0.162 176.311 176.094 0.091 0.000 1.052 164 V CA -0.645 61.699 62.300 0.073 0.000 0.908 164 V CB 2.027 33.898 31.823 0.080 0.000 1.001 164 V HN 0.669 nan 8.190 nan 0.000 0.431 165 K N 1.448 121.862 120.400 0.023 0.000 2.417 165 K HA 0.307 4.626 4.320 -0.003 0.000 0.196 165 K C -0.268 176.126 176.600 -0.343 0.000 1.023 165 K CA 0.372 56.560 56.287 -0.164 0.000 1.122 165 K CB -0.192 32.137 32.500 -0.285 0.000 0.850 165 K HN 0.949 nan 8.250 nan 0.000 0.521 166 H N -1.215 117.994 119.070 0.232 0.000 2.960 166 H HA 0.195 4.749 4.556 -0.003 0.000 0.338 166 H C 0.026 175.436 175.328 0.137 0.000 1.261 166 H CA -0.689 55.482 56.048 0.205 0.000 1.136 166 H CB 1.273 31.104 29.762 0.115 0.000 1.875 166 H HN -0.231 nan 8.280 nan 0.000 0.550 167 E N 0.589 120.904 120.200 0.191 0.000 2.511 167 E HA -0.029 4.319 4.350 -0.003 0.000 0.196 167 E C -0.279 176.319 176.600 -0.004 0.000 1.066 167 E CA 0.246 56.586 56.400 -0.100 0.000 0.871 167 E CB 0.277 29.947 29.700 -0.049 0.000 0.863 167 E HN 0.306 nan 8.360 nan 0.000 0.520 168 Q N 0.505 120.372 119.800 0.111 0.000 2.323 168 Q HA 0.420 4.758 4.340 -0.003 0.000 0.271 168 Q C -0.715 175.370 176.000 0.141 0.000 1.048 168 Q CA -0.921 54.897 55.803 0.024 0.000 0.792 168 Q CB 1.057 29.749 28.738 -0.076 0.000 1.280 168 Q HN 0.012 nan 8.270 nan 0.000 0.441 169 F N -0.869 119.049 119.950 -0.054 0.000 2.640 169 F HA 0.864 5.390 4.527 -0.003 0.000 0.324 169 F C -0.557 175.194 175.800 -0.082 0.000 1.077 169 F CA -1.287 56.690 58.000 -0.038 0.000 0.965 169 F CB 1.612 40.608 39.000 -0.007 0.000 1.351 169 F HN 0.535 nan 8.300 nan 0.000 0.487 170 S N 1.180 116.872 115.700 -0.014 0.000 2.571 170 S HA 0.794 5.262 4.470 -0.003 0.000 0.284 170 S C -1.504 173.085 174.600 -0.018 0.000 1.128 170 S CA -0.756 57.339 58.200 -0.175 0.000 0.970 170 S CB 1.158 64.113 63.200 -0.409 0.000 1.039 170 S HN 0.801 nan 8.310 nan 0.000 0.485 171 L N 4.044 125.280 121.223 0.022 0.000 2.318 171 L HA 0.486 4.824 4.340 -0.003 0.000 0.277 171 L C -0.142 176.780 176.870 0.087 0.000 1.008 171 L CA -1.108 53.784 54.840 0.087 0.000 0.846 171 L CB 1.286 43.424 42.059 0.133 0.000 1.220 171 L HN 0.786 nan 8.230 nan 0.000 0.423 172 L N 1.877 123.152 121.223 0.087 0.000 2.506 172 L HA 0.330 4.668 4.340 -0.003 0.000 0.281 172 L C 0.116 177.051 176.870 0.109 0.000 1.228 172 L CA 0.844 55.756 54.840 0.121 0.000 0.850 172 L CB 0.422 42.536 42.059 0.091 0.000 1.110 172 L HN 0.474 nan 8.230 nan 0.000 0.496 173 T N 2.630 117.243 114.554 0.099 0.000 2.824 173 T HA 0.336 4.685 4.350 -0.003 0.000 0.280 173 T C 0.994 175.757 174.700 0.105 0.000 0.995 173 T CA -0.251 61.899 62.100 0.083 0.000 1.009 173 T CB 1.471 70.338 68.868 -0.003 0.000 0.955 173 T HN 0.731 nan 8.240 nan 0.000 0.452 174 S N 1.511 117.296 115.700 0.143 0.000 2.558 174 S HA 0.318 4.786 4.470 -0.003 0.000 0.217 174 S C 1.839 176.494 174.600 0.092 0.000 0.975 174 S CA 0.341 58.604 58.200 0.105 0.000 0.912 174 S CB -0.207 63.052 63.200 0.100 0.000 0.776 174 S HN 1.147 nan 8.310 nan 0.000 0.526 175 G N 2.840 111.709 108.800 0.115 0.000 5.219 175 G HA2 -0.421 3.537 3.960 -0.003 0.000 0.267 175 G HA3 -0.421 3.537 3.960 -0.003 0.000 0.267 175 G C 0.922 175.882 174.900 0.101 0.000 1.495 175 G CA 0.333 45.486 45.100 0.089 0.000 0.988 175 G HN 0.546 nan 8.290 nan 0.000 0.707 176 E N 0.927 121.168 120.200 0.069 0.000 2.271 176 E HA -0.128 4.221 4.350 -0.003 0.000 0.209 176 E C 1.133 177.758 176.600 0.041 0.000 1.046 176 E CA 1.569 57.996 56.400 0.044 0.000 0.840 176 E CB -0.677 29.036 29.700 0.023 0.000 0.738 176 E HN 0.709 nan 8.360 nan 0.000 0.470 177 V N 1.583 121.539 119.914 0.070 0.000 2.614 177 V HA 0.196 4.314 4.120 -0.003 0.000 0.291 177 V C 1.484 177.655 176.094 0.129 0.000 1.049 177 V CA 0.331 62.627 62.300 -0.006 0.000 1.038 177 V CB 1.347 33.023 31.823 -0.245 0.000 0.980 177 V HN 0.330 nan 8.190 nan 0.000 0.481 178 G N 3.356 112.176 108.800 0.034 0.000 2.658 178 G HA2 0.019 3.978 3.960 -0.003 0.000 0.217 178 G HA3 0.019 3.978 3.960 -0.003 0.000 0.217 178 G C 0.426 175.449 174.900 0.206 0.000 1.319 178 G CA 0.127 45.286 45.100 0.098 0.000 0.885 178 G HN 0.698 nan 8.290 nan 0.000 0.553 179 E N -0.785 119.482 120.200 0.111 0.000 2.248 179 E HA 0.550 4.898 4.350 -0.003 0.000 0.272 179 E C -1.461 175.252 176.600 0.189 0.000 1.008 179 E CA -0.716 55.806 56.400 0.202 0.000 0.856 179 E CB 1.058 30.812 29.700 0.089 0.000 1.120 179 E HN 0.162 nan 8.360 nan 0.000 0.397 180 F N 1.326 121.273 119.950 -0.005 0.000 2.576 180 F HA 0.487 5.013 4.527 -0.003 0.000 0.313 180 F C -0.515 175.292 175.800 0.010 0.000 1.078 180 F CA -0.970 57.027 58.000 -0.005 0.000 0.921 180 F CB 1.910 40.917 39.000 0.012 0.000 1.232 180 F HN 0.395 nan 8.300 nan 0.000 0.459 181 c N 2.192 120.898 118.600 0.177 0.000 2.563 181 c HA 0.860 5.428 4.570 -0.003 0.000 0.314 181 c C -0.469 173.718 174.090 0.162 0.000 1.199 181 c CA -0.825 55.587 56.329 0.138 0.000 1.564 181 c CB 1.560 44.120 42.510 0.084 0.000 2.173 181 c HN 0.567 nan 8.230 nan 0.000 0.485 182 V N 2.627 122.647 119.914 0.176 0.000 3.001 182 V HA 0.657 4.775 4.120 -0.003 0.000 0.314 182 V C -0.755 175.456 176.094 0.194 0.000 1.099 182 V CA -0.566 61.853 62.300 0.198 0.000 0.989 182 V CB 2.065 34.033 31.823 0.242 0.000 1.040 182 V HN 0.939 nan 8.190 nan 0.000 0.434 183 Q N 0.871 120.805 119.800 0.223 0.000 2.416 183 Q HA 0.784 5.122 4.340 -0.003 0.000 0.281 183 Q C -1.883 174.354 176.000 0.396 0.000 1.067 183 Q CA -0.706 55.272 55.803 0.292 0.000 0.809 183 Q CB 3.146 32.049 28.738 0.275 0.000 1.418 183 Q HN 0.483 nan 8.270 nan 0.000 0.411 184 V N 1.328 121.421 119.914 0.299 0.000 2.876 184 V HA 0.537 4.655 4.120 -0.003 0.000 0.312 184 V C -1.064 174.864 176.094 -0.277 0.000 1.085 184 V CA -0.765 61.564 62.300 0.048 0.000 0.945 184 V CB 2.286 34.102 31.823 -0.012 0.000 1.017 184 V HN 0.657 nan 8.190 nan 0.000 0.428 185 K N 6.012 126.023 120.400 -0.648 0.000 2.579 185 K HA 0.575 4.894 4.320 -0.003 0.000 0.250 185 K C -2.900 173.437 176.600 -0.439 0.000 0.952 185 K CA -1.533 54.232 56.287 -0.869 0.000 0.857 185 K CB 2.484 33.891 32.500 -1.821 0.000 1.123 185 K HN 0.436 nan 8.250 nan 0.000 0.433 186 P HA 0.259 nan 4.420 nan 0.000 0.282 186 P C -1.116 175.956 177.300 -0.379 0.000 1.259 186 P CA -0.368 62.516 63.100 -0.359 0.000 0.826 186 P CB 1.753 33.346 31.700 -0.179 0.000 1.064 187 S N 0.122 115.552 115.700 -0.449 0.000 2.727 187 S HA 0.590 5.058 4.470 -0.003 0.000 0.278 187 S C -1.437 172.974 174.600 -0.314 0.000 1.186 187 S CA -0.670 57.336 58.200 -0.324 0.000 0.836 187 S CB 0.943 63.991 63.200 -0.254 0.000 1.186 187 S HN 0.174 nan 8.310 nan 0.000 0.499 188 V N 1.818 121.607 119.914 -0.209 0.000 2.462 188 V HA 0.673 4.791 4.120 -0.003 0.000 0.288 188 V C 1.351 177.422 176.094 -0.038 0.000 1.020 188 V CA -0.255 61.989 62.300 -0.095 0.000 0.857 188 V CB 0.716 32.499 31.823 -0.067 0.000 1.013 188 V HN 1.338 nan 8.190 nan 0.000 0.431 189 A N 3.791 126.609 122.820 -0.004 0.000 2.023 189 A HA -0.228 4.090 4.320 -0.003 0.000 0.223 189 A C 2.228 179.726 177.584 -0.144 0.000 1.180 189 A CA 2.797 54.792 52.037 -0.070 0.000 0.659 189 A CB -0.330 18.636 19.000 -0.056 0.000 0.817 189 A HN 1.203 nan 8.150 nan 0.000 0.466 190 S N -1.732 113.886 115.700 -0.138 0.000 2.528 190 S HA 0.184 4.653 4.470 -0.003 0.000 0.219 190 S C 0.945 175.507 174.600 -0.063 0.000 0.985 190 S CA -0.184 57.912 58.200 -0.173 0.000 0.914 190 S CB 0.073 63.172 63.200 -0.169 0.000 0.776 190 S HN 0.556 nan 8.310 nan 0.000 0.526 191 R N 0.716 121.199 120.500 -0.028 0.000 2.873 191 R HA 0.490 4.828 4.340 -0.003 0.000 0.264 191 R C 0.073 176.344 176.300 -0.049 0.000 1.026 191 R CA 0.118 56.205 56.100 -0.021 0.000 1.002 191 R CB 1.516 31.826 30.300 0.017 0.000 1.174 191 R HN 0.365 nan 8.270 nan 0.000 0.488 192 S N -0.236 115.439 115.700 -0.040 0.000 2.572 192 S HA 0.077 4.546 4.470 -0.003 0.000 0.228 192 S C 0.121 174.696 174.600 -0.041 0.000 0.963 192 S CA -0.590 57.584 58.200 -0.044 0.000 0.939 192 S CB -0.282 62.898 63.200 -0.034 0.000 0.804 192 S HN 0.476 nan 8.310 nan 0.000 0.480 193 N N 4.064 122.736 118.700 -0.047 0.000 2.356 193 N HA 0.063 4.801 4.740 -0.003 0.000 0.252 193 N C 0.165 175.642 175.510 -0.055 0.000 1.241 193 N CA 0.337 53.362 53.050 -0.042 0.000 0.861 193 N CB 0.384 38.828 38.487 -0.071 0.000 1.075 193 N HN 0.586 nan 8.380 nan 0.000 0.461 194 K N 0.064 120.451 120.400 -0.022 0.000 2.138 194 K HA 0.605 4.923 4.320 -0.003 0.000 0.251 194 K C 0.291 176.858 176.600 -0.056 0.000 1.015 194 K CA -0.925 55.344 56.287 -0.029 0.000 0.917 194 K CB 0.652 33.159 32.500 0.012 0.000 1.021 194 K HN 0.445 nan 8.250 nan 0.000 0.485 195 G N 0.403 109.148 108.800 -0.093 0.000 2.563 195 G HA2 0.512 4.471 3.960 -0.003 0.000 0.302 195 G HA3 0.512 4.471 3.960 -0.003 0.000 0.302 195 G C -1.656 173.165 174.900 -0.133 0.000 1.301 195 G CA -0.996 44.019 45.100 -0.141 0.000 0.965 195 G HN 0.565 nan 8.290 nan 0.000 0.480 196 M N 1.265 120.803 119.600 -0.103 0.000 2.180 196 M HA 0.557 5.035 4.480 -0.003 0.000 0.350 196 M C -0.958 175.295 176.300 -0.079 0.000 1.125 196 M CA -1.019 54.263 55.300 -0.030 0.000 1.031 196 M CB 0.689 33.320 32.600 0.051 0.000 1.623 196 M HN 0.499 nan 8.290 nan 0.000 0.451 197 W N 3.643 124.951 121.300 0.014 0.000 2.193 197 W HA 0.296 4.955 4.660 -0.002 0.000 0.338 197 W C 0.747 177.277 176.519 0.018 0.000 1.310 197 W CA 0.226 57.573 57.345 0.003 0.000 1.243 197 W CB 0.458 29.906 29.460 -0.021 0.000 1.165 197 W HN 0.793 nan 8.180 nan 0.000 0.566 198 S N 2.739 118.609 115.700 0.283 0.000 2.645 198 S HA 0.418 4.887 4.470 -0.003 0.000 0.266 198 S C -0.210 174.506 174.600 0.194 0.000 1.258 198 S CA -1.056 57.254 58.200 0.183 0.000 0.990 198 S CB 0.875 64.156 63.200 0.134 0.000 0.967 198 S HN 0.441 nan 8.310 nan 0.000 0.556 199 K N 0.090 120.572 120.400 0.137 0.000 2.237 199 K HA 0.298 4.617 4.320 -0.003 0.000 0.270 199 K C -0.180 176.496 176.600 0.128 0.000 1.015 199 K CA -0.511 55.850 56.287 0.124 0.000 0.949 199 K CB 0.358 32.915 32.500 0.095 0.000 0.976 199 K HN 0.662 nan 8.250 nan 0.000 0.472 200 E N 1.107 121.384 120.200 0.129 0.000 2.653 200 E HA -0.188 4.161 4.350 -0.003 0.000 0.264 200 E C -1.046 175.622 176.600 0.113 0.000 0.949 200 E CA 0.774 57.253 56.400 0.132 0.000 0.953 200 E CB 0.431 30.212 29.700 0.135 0.000 0.925 200 E HN 0.555 nan 8.360 nan 0.000 0.475 201 E N 3.684 123.955 120.200 0.118 0.000 2.283 201 E HA 0.316 4.664 4.350 -0.003 0.000 0.258 201 E C -1.785 174.878 176.600 0.105 0.000 0.893 201 E CA -0.635 55.825 56.400 0.101 0.000 0.798 201 E CB 0.417 30.179 29.700 0.104 0.000 1.242 201 E HN 0.537 nan 8.360 nan 0.000 0.414 202 c N 3.765 122.418 118.600 0.088 0.000 2.771 202 c HA 0.766 5.335 4.570 -0.003 0.000 0.333 202 c C 0.144 174.277 174.090 0.072 0.000 1.267 202 c CA -0.956 55.429 56.329 0.094 0.000 1.721 202 c CB 0.078 42.639 42.510 0.087 0.000 2.222 202 c HN 0.799 nan 8.230 nan 0.000 0.485 203 I N 0.000 120.619 120.570 0.081 0.000 2.984 203 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 203 I CA 0.000 61.329 61.300 0.049 0.000 1.566 203 I CB 0.000 38.016 38.000 0.026 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494