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 3cry_1_B DATA FIRST_RESID 15 DATA SEQUENCE ESFLYFAYGS NLLTERIHLR NPSAAFFCVA RLQDFKLDFG NSQGKTSQTW DATA SEQUENCE HGGIATIFQS PGDEVWGVVW KMNKSNLNSL DEQQGVKSGM YVVIEVKVAT DATA SEQUENCE QEGKEITCRS YLMTNYESAP PSPQYKKIIC MGAKENGLPL EYQEKLKAIE DATA SEQUENCE PNDYTGKVSE EIEDIIKKG 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.656 176.600 0.093 0.000 1.382 15 E CA 0.000 56.438 56.400 0.063 0.000 0.976 15 E CB 0.000 29.730 29.700 0.050 0.000 0.812 16 S N 0.651 116.405 115.700 0.090 0.000 2.648 16 S HA 0.878 5.348 4.470 -0.000 0.000 0.305 16 S C -0.731 173.973 174.600 0.174 0.000 1.094 16 S CA -0.631 57.623 58.200 0.091 0.000 0.983 16 S CB 1.062 64.265 63.200 0.006 0.000 1.101 16 S HN 0.332 nan 8.310 nan 0.000 0.514 17 F N -0.448 119.492 119.950 -0.016 0.000 2.629 17 F HA 0.795 5.322 4.527 -0.000 0.000 0.316 17 F C -1.831 173.944 175.800 -0.042 0.000 1.081 17 F CA -1.390 56.590 58.000 -0.033 0.000 0.954 17 F CB 0.618 39.612 39.000 -0.010 0.000 1.337 17 F HN 0.319 nan 8.300 nan 0.000 0.474 18 L N 2.583 123.799 121.223 -0.011 0.000 2.317 18 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 18 L C -1.461 175.508 176.870 0.166 0.000 1.024 18 L CA -1.082 53.679 54.840 -0.131 0.000 0.810 18 L CB 1.643 43.544 42.059 -0.264 0.000 1.240 18 L HN 0.737 nan 8.230 nan 0.000 0.427 19 Y N 3.665 123.975 120.300 0.017 0.000 2.331 19 Y HA 0.427 4.977 4.550 -0.000 0.000 0.334 19 Y C -1.358 174.688 175.900 0.243 0.000 0.960 19 Y CA -1.758 56.465 58.100 0.205 0.000 1.130 19 Y CB 1.438 40.036 38.460 0.230 0.000 1.164 19 Y HN 0.390 nan 8.280 nan 0.000 0.458 20 F N 6.552 126.403 119.950 -0.165 0.000 2.361 20 F HA 0.774 5.301 4.527 -0.000 0.000 0.364 20 F C -0.548 174.967 175.800 -0.475 0.000 1.120 20 F CA -0.759 57.063 58.000 -0.297 0.000 1.102 20 F CB 0.247 39.169 39.000 -0.130 0.000 1.183 20 F HN 0.697 nan 8.300 nan 0.000 0.476 21 A N 5.981 128.172 122.820 -1.048 0.000 2.292 21 A HA 0.471 4.791 4.320 -0.000 0.000 0.319 21 A C -0.939 176.206 177.584 -0.731 0.000 1.206 21 A CA -0.430 51.108 52.037 -0.832 0.000 0.835 21 A CB 0.069 18.801 19.000 -0.447 0.000 1.164 21 A HN 0.962 nan 8.150 nan 0.000 0.505 22 Y N 0.602 120.629 120.300 -0.455 0.000 2.563 22 Y HA 0.537 5.087 4.550 -0.000 0.000 0.250 22 Y C 0.731 176.562 175.900 -0.115 0.000 1.126 22 Y CA -0.225 57.685 58.100 -0.318 0.000 1.231 22 Y CB -0.357 37.943 38.460 -0.267 0.000 1.288 22 Y HN 0.646 nan 8.280 nan 0.000 0.537 23 G N 0.859 109.437 108.800 -0.369 0.000 3.310 23 G HA2 0.227 4.187 3.960 -0.000 0.000 0.176 23 G HA3 0.227 4.187 3.960 -0.000 0.000 0.176 23 G C 0.887 175.651 174.900 -0.227 0.000 1.307 23 G CA 0.006 44.966 45.100 -0.233 0.000 0.935 23 G HN 0.236 nan 8.290 nan 0.000 0.628 24 S N 0.099 115.663 115.700 -0.227 0.000 2.481 24 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 24 S C 1.435 176.015 174.600 -0.033 0.000 0.996 24 S CA 0.994 59.089 58.200 -0.176 0.000 0.942 24 S CB -0.192 62.959 63.200 -0.082 0.000 0.768 24 S HN 0.340 nan 8.310 nan 0.000 0.520 25 N N 1.529 120.212 118.700 -0.029 0.000 2.515 25 N HA 0.223 4.963 4.740 -0.000 0.000 0.191 25 N C 1.198 176.788 175.510 0.134 0.000 1.182 25 N CA 0.179 53.229 53.050 -0.000 0.000 0.879 25 N CB -0.414 38.089 38.487 0.027 0.000 0.984 25 N HN 0.464 nan 8.380 nan 0.000 0.453 26 L N -0.227 121.049 121.223 0.089 0.000 2.127 26 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 26 L C 0.668 177.687 176.870 0.250 0.000 1.089 26 L CA 0.525 55.465 54.840 0.167 0.000 0.757 26 L CB -0.175 41.922 42.059 0.063 0.000 0.899 26 L HN 0.143 nan 8.230 nan 0.000 0.434 27 L N -0.596 120.714 121.223 0.146 0.000 2.265 27 L HA 0.124 4.464 4.340 -0.000 0.000 0.288 27 L C 1.282 178.199 176.870 0.078 0.000 1.058 27 L CA 0.506 55.418 54.840 0.120 0.000 0.809 27 L CB 1.177 43.275 42.059 0.065 0.000 1.179 27 L HN -0.054 nan 8.230 nan 0.000 0.429 28 T N 1.993 116.622 114.554 0.126 0.000 2.665 28 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 28 T C 1.452 176.001 174.700 -0.251 0.000 1.035 28 T CA 2.042 64.101 62.100 -0.068 0.000 1.151 28 T CB -0.060 68.866 68.868 0.096 0.000 0.862 28 T HN 0.760 nan 8.240 nan 0.000 0.438 29 E N 0.488 120.662 120.200 -0.043 0.000 2.153 29 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 29 E C 2.526 179.129 176.600 0.006 0.000 0.988 29 E CA 0.653 57.063 56.400 0.018 0.000 0.811 29 E CB 0.040 29.771 29.700 0.053 0.000 0.746 29 E HN 0.124 nan 8.360 nan 0.000 0.466 30 R N 0.877 121.372 120.500 -0.009 0.000 2.062 30 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 30 R C 2.386 178.656 176.300 -0.050 0.000 1.136 30 R CA 1.173 57.285 56.100 0.019 0.000 0.948 30 R CB -0.737 29.609 30.300 0.076 0.000 0.845 30 R HN 0.361 nan 8.270 nan 0.000 0.430 31 I N 0.275 120.728 120.570 -0.194 0.000 2.361 31 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 31 I C 1.487 177.498 176.117 -0.176 0.000 1.133 31 I CA 1.453 62.571 61.300 -0.304 0.000 1.413 31 I CB -0.094 37.468 38.000 -0.730 0.000 1.073 31 I HN 0.339 nan 8.210 nan 0.000 0.424 32 H N -0.024 118.934 119.070 -0.187 0.000 2.546 32 H HA -0.024 4.532 4.556 -0.000 0.000 0.277 32 H C 2.181 177.465 175.328 -0.074 0.000 1.004 32 H CA 0.213 56.188 56.048 -0.123 0.000 1.231 32 H CB 0.288 30.004 29.762 -0.076 0.000 1.382 32 H HN 0.357 nan 8.280 nan 0.000 0.580 33 L N 0.143 121.397 121.223 0.052 0.000 2.012 33 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 33 L C 2.059 178.927 176.870 -0.003 0.000 1.073 33 L CA 1.416 56.269 54.840 0.020 0.000 0.748 33 L CB -0.070 41.995 42.059 0.010 0.000 0.891 33 L HN 0.302 nan 8.230 nan 0.000 0.431 34 R N -0.828 119.661 120.500 -0.017 0.000 2.373 34 R HA 0.181 4.521 4.340 -0.000 0.000 0.221 34 R C 0.003 176.282 176.300 -0.035 0.000 0.893 34 R CA 0.142 56.224 56.100 -0.031 0.000 1.049 34 R CB 0.287 30.560 30.300 -0.045 0.000 1.119 34 R HN 0.373 nan 8.270 nan 0.000 0.535 35 N N 2.024 120.706 118.700 -0.030 0.000 2.757 35 N HA 0.143 4.883 4.740 -0.000 0.000 0.296 35 N C -2.168 173.353 175.510 0.018 0.000 1.874 35 N CA -1.100 51.935 53.050 -0.024 0.000 0.885 35 N CB 1.544 39.991 38.487 -0.066 0.000 1.242 35 N HN -0.034 nan 8.380 nan 0.000 0.488 36 P HA -0.139 nan 4.420 nan 0.000 0.219 36 P C 1.218 178.372 177.300 -0.244 0.000 1.146 36 P CA 1.265 64.263 63.100 -0.170 0.000 0.808 36 P CB 0.286 31.907 31.700 -0.132 0.000 0.779 37 S N -1.400 114.253 115.700 -0.078 0.000 2.593 37 S HA 0.299 4.769 4.470 -0.000 0.000 0.217 37 S C 1.170 175.808 174.600 0.063 0.000 0.966 37 S CA -0.165 58.017 58.200 -0.030 0.000 0.914 37 S CB -0.829 62.368 63.200 -0.006 0.000 0.776 37 S HN 0.189 nan 8.310 nan 0.000 0.523 38 A N 1.459 124.346 122.820 0.113 0.000 2.567 38 A HA 0.577 4.897 4.320 -0.000 0.000 0.240 38 A C 0.469 178.303 177.584 0.417 0.000 1.053 38 A CA 0.290 52.441 52.037 0.190 0.000 0.755 38 A CB -0.344 18.653 19.000 -0.004 0.000 0.978 38 A HN 1.008 nan 8.150 nan 0.000 0.507 39 A N 2.485 125.578 122.820 0.455 0.000 2.343 39 A HA 0.595 4.915 4.320 -0.000 0.000 0.316 39 A C -0.325 177.597 177.584 0.563 0.000 1.104 39 A CA -0.609 51.728 52.037 0.499 0.000 0.768 39 A CB 0.399 19.579 19.000 0.299 0.000 1.213 39 A HN 1.238 nan 8.150 nan 0.000 0.456 40 F N 2.853 123.001 119.950 0.330 0.000 2.612 40 F HA 0.174 4.701 4.527 -0.000 0.000 0.389 40 F C 0.496 176.284 175.800 -0.021 0.000 1.055 40 F CA 0.787 58.694 58.000 -0.154 0.000 1.232 40 F CB 0.252 39.122 39.000 -0.217 0.000 1.044 40 F HN 0.655 nan 8.300 nan 0.000 0.560 41 F N 5.737 125.158 119.950 -0.883 0.000 2.482 41 F HA 0.266 4.793 4.527 -0.000 0.000 0.278 41 F C 0.562 175.930 175.800 -0.721 0.000 0.969 41 F CA 0.766 58.444 58.000 -0.538 0.000 1.223 41 F CB 0.344 39.136 39.000 -0.347 0.000 1.140 41 F HN 0.661 nan 8.300 nan 0.000 0.672 42 C N -0.853 117.882 119.300 -0.942 0.000 3.275 42 C HA 0.679 5.139 4.460 -0.000 0.000 0.340 42 C C -0.868 173.830 174.990 -0.487 0.000 1.366 42 C CA -1.528 57.102 59.018 -0.646 0.000 1.227 42 C CB 0.468 28.044 27.740 -0.275 0.000 1.512 42 C HN 0.071 nan 8.230 nan 0.000 0.461 43 V N 1.846 121.701 119.914 -0.098 0.000 2.607 43 V HA 0.750 4.870 4.120 -0.000 0.000 0.289 43 V C 0.777 176.953 176.094 0.137 0.000 1.053 43 V CA 1.084 63.421 62.300 0.062 0.000 0.996 43 V CB 1.159 33.089 31.823 0.178 0.000 0.995 43 V HN 1.607 nan 8.190 nan 0.000 0.476 44 A N 4.775 127.717 122.820 0.203 0.000 2.594 44 A HA 0.824 5.144 4.320 -0.000 0.000 0.291 44 A C -0.775 176.712 177.584 -0.160 0.000 1.105 44 A CA -0.864 51.211 52.037 0.062 0.000 0.694 44 A CB 1.659 20.649 19.000 -0.017 0.000 1.291 44 A HN 0.729 nan 8.150 nan 0.000 0.410 45 R N 0.719 120.821 120.500 -0.663 0.000 2.393 45 R HA 0.587 4.927 4.340 -0.000 0.000 0.310 45 R C -1.715 174.139 176.300 -0.744 0.000 0.968 45 R CA -0.665 54.733 56.100 -1.170 0.000 0.867 45 R CB 1.117 30.382 30.300 -1.725 0.000 1.124 45 R HN 0.647 nan 8.270 nan 0.000 0.450 46 L N 4.268 125.086 121.223 -0.674 0.000 2.264 46 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 46 L C -0.620 176.053 176.870 -0.329 0.000 1.039 46 L CA -0.240 54.252 54.840 -0.581 0.000 0.829 46 L CB 1.184 42.803 42.059 -0.733 0.000 1.211 46 L HN 0.592 nan 8.230 nan 0.000 0.427 47 Q N 3.311 122.975 119.800 -0.227 0.000 2.327 47 Q HA 0.243 4.583 4.340 -0.000 0.000 0.254 47 Q C -0.187 175.843 176.000 0.050 0.000 0.952 47 Q CA 0.599 56.336 55.803 -0.110 0.000 0.884 47 Q CB 0.645 29.313 28.738 -0.116 0.000 1.224 47 Q HN 0.696 nan 8.270 nan 0.000 0.422 48 D N 1.973 122.379 120.400 0.009 0.000 2.870 48 D HA -0.227 4.413 4.640 -0.000 0.000 0.228 48 D C -1.062 175.176 176.300 -0.103 0.000 1.147 48 D CA 0.849 54.826 54.000 -0.038 0.000 0.757 48 D CB -1.468 39.288 40.800 -0.072 0.000 1.091 48 D HN 0.284 nan 8.370 nan 0.000 0.429 49 F N 0.307 120.152 119.950 -0.176 0.000 2.577 49 F HA 0.463 4.990 4.527 -0.000 0.000 0.318 49 F C 0.643 176.265 175.800 -0.297 0.000 1.065 49 F CA -0.881 56.977 58.000 -0.238 0.000 0.929 49 F CB 1.845 40.703 39.000 -0.238 0.000 1.237 49 F HN -0.343 nan 8.300 nan 0.000 0.468 50 K N 2.306 122.498 120.400 -0.348 0.000 2.270 50 K HA 0.606 4.926 4.320 -0.000 0.000 0.255 50 K C -1.462 174.884 176.600 -0.422 0.000 0.936 50 K CA -0.874 55.154 56.287 -0.432 0.000 0.809 50 K CB 1.597 33.679 32.500 -0.698 0.000 1.131 50 K HN 0.615 nan 8.250 nan 0.000 0.427 51 L N 3.374 124.486 121.223 -0.184 0.000 2.380 51 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 51 L C -0.628 176.179 176.870 -0.104 0.000 1.138 51 L CA 0.776 55.520 54.840 -0.160 0.000 0.832 51 L CB 0.888 42.932 42.059 -0.024 0.000 1.124 51 L HN 0.761 nan 8.230 nan 0.000 0.454 52 D N 2.691 122.998 120.400 -0.155 0.000 2.592 52 D HA 0.526 5.166 4.640 -0.000 0.000 0.263 52 D C -1.659 174.430 176.300 -0.352 0.000 1.132 52 D CA -0.213 53.799 54.000 0.021 0.000 0.996 52 D CB 1.293 42.313 40.800 0.367 0.000 1.442 52 D HN 0.249 nan 8.370 nan 0.000 0.486 53 F N -0.275 119.784 119.950 0.183 0.000 2.556 53 F HA 0.753 5.280 4.527 -0.000 0.000 0.314 53 F C 0.834 176.720 175.800 0.144 0.000 1.106 53 F CA -0.329 57.755 58.000 0.140 0.000 0.911 53 F CB 2.639 41.731 39.000 0.154 0.000 1.190 53 F HN 0.364 nan 8.300 nan 0.000 0.448 54 G N 1.165 110.093 108.800 0.213 0.000 2.608 54 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 54 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 54 G C -2.083 172.901 174.900 0.140 0.000 1.425 54 G CA -1.018 44.231 45.100 0.248 0.000 0.787 54 G HN 0.366 nan 8.290 nan 0.000 0.484 55 N N 0.994 119.805 118.700 0.186 0.000 2.501 55 N HA 0.378 5.118 4.740 -0.000 0.000 0.245 55 N C 0.121 175.693 175.510 0.104 0.000 0.974 55 N CA -0.295 52.814 53.050 0.099 0.000 0.941 55 N CB 1.750 40.286 38.487 0.082 0.000 1.122 55 N HN 0.544 nan 8.380 nan 0.000 0.507 56 S N 2.376 118.092 115.700 0.028 0.000 2.546 56 S HA -0.077 4.393 4.470 -0.000 0.000 0.290 56 S C 0.686 175.303 174.600 0.028 0.000 1.290 56 S CA 0.235 58.438 58.200 0.006 0.000 1.069 56 S CB 0.104 63.254 63.200 -0.083 0.000 0.846 56 S HN 0.489 nan 8.310 nan 0.000 0.495 57 Q N 2.570 122.395 119.800 0.040 0.000 2.461 57 Q HA -0.244 4.096 4.340 -0.000 0.000 0.264 57 Q C 1.025 177.038 176.000 0.022 0.000 1.085 57 Q CA 1.287 57.105 55.803 0.025 0.000 1.006 57 Q CB -2.556 26.191 28.738 0.015 0.000 1.437 57 Q HN 1.860 nan 8.270 nan 0.000 0.514 58 G N -0.551 108.270 108.800 0.034 0.000 2.168 58 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 58 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 58 G C 0.037 174.953 174.900 0.026 0.000 0.977 58 G CA 0.932 46.050 45.100 0.029 0.000 0.659 58 G HN 0.352 nan 8.290 nan 0.000 0.533 59 K N 1.011 121.424 120.400 0.022 0.000 2.235 59 K HA 0.516 4.836 4.320 -0.000 0.000 0.266 59 K C 0.219 176.824 176.600 0.007 0.000 0.980 59 K CA -0.399 55.895 56.287 0.012 0.000 0.849 59 K CB 1.289 33.791 32.500 0.004 0.000 1.098 59 K HN 0.076 nan 8.250 nan 0.000 0.445 60 T N 1.584 116.140 114.554 0.002 0.000 2.888 60 T HA -0.027 4.323 4.350 -0.000 0.000 0.301 60 T C 0.370 175.038 174.700 -0.054 0.000 1.001 60 T CA -0.012 62.079 62.100 -0.014 0.000 1.147 60 T CB 0.804 69.666 68.868 -0.009 0.000 0.931 60 T HN 0.528 nan 8.240 nan 0.000 0.541 61 S N 2.795 118.457 115.700 -0.063 0.000 2.596 61 S HA -0.045 4.425 4.470 -0.000 0.000 0.298 61 S C 1.298 175.747 174.600 -0.251 0.000 1.255 61 S CA -0.397 57.745 58.200 -0.097 0.000 1.083 61 S CB 0.318 63.503 63.200 -0.026 0.000 0.837 61 S HN 0.567 nan 8.310 nan 0.000 0.499 62 Q N 3.624 123.260 119.800 -0.274 0.000 2.425 62 Q HA 0.022 4.362 4.340 -0.000 0.000 0.204 62 Q C 1.888 177.514 176.000 -0.623 0.000 0.933 62 Q CA 0.759 56.285 55.803 -0.461 0.000 0.939 62 Q CB -0.395 28.214 28.738 -0.215 0.000 1.044 62 Q HN 0.793 nan 8.270 nan 0.000 0.513 63 T N -1.013 113.266 114.554 -0.457 0.000 2.851 63 T HA -0.081 4.269 4.350 -0.000 0.000 0.262 63 T C 1.001 175.316 174.700 -0.641 0.000 1.043 63 T CA 0.919 62.692 62.100 -0.544 0.000 1.140 63 T CB -0.104 68.420 68.868 -0.573 0.000 0.872 63 T HN 0.428 nan 8.240 nan 0.000 0.446 64 W N -0.108 120.987 121.300 -0.342 0.000 2.993 64 W HA 0.272 4.932 4.660 -0.000 0.000 0.290 64 W C 0.335 176.711 176.519 -0.239 0.000 1.203 64 W CA -0.462 56.749 57.345 -0.223 0.000 1.582 64 W CB 0.335 29.592 29.460 -0.339 0.000 1.033 64 W HN 0.291 nan 8.180 nan 0.000 0.594 65 H N -0.506 118.476 119.070 -0.147 0.000 2.791 65 H HA -0.119 4.437 4.556 -0.000 0.000 0.302 65 H C 0.445 175.607 175.328 -0.276 0.000 1.198 65 H CA 1.213 57.016 56.048 -0.408 0.000 1.145 65 H CB -1.616 27.449 29.762 -1.162 0.000 1.385 65 H HN 0.353 nan 8.280 nan 0.000 0.409 66 G N -1.768 107.006 108.800 -0.045 0.000 2.488 66 G HA2 0.478 4.438 3.960 -0.000 0.000 0.301 66 G HA3 0.478 4.438 3.960 -0.000 0.000 0.301 66 G C -0.087 174.809 174.900 -0.007 0.000 1.339 66 G CA -0.206 44.895 45.100 0.002 0.000 0.803 66 G HN 0.440 nan 8.290 nan 0.000 0.482 67 G N -0.496 108.336 108.800 0.053 0.000 2.432 67 G HA2 0.540 4.500 3.960 -0.000 0.000 0.239 67 G HA3 0.540 4.500 3.960 -0.000 0.000 0.239 67 G C 0.441 175.399 174.900 0.096 0.000 1.291 67 G CA 0.320 45.490 45.100 0.116 0.000 0.863 67 G HN 1.180 nan 8.290 nan 0.000 0.560 68 I N -0.343 120.249 120.570 0.037 0.000 2.947 68 I HA 0.825 4.995 4.170 -0.000 0.000 0.314 68 I C 0.511 176.769 176.117 0.235 0.000 1.028 68 I CA -1.456 59.808 61.300 -0.060 0.000 1.077 68 I CB 1.983 39.852 38.000 -0.218 0.000 1.274 68 I HN 0.539 nan 8.210 nan 0.000 0.485 69 A N 1.925 124.955 122.820 0.350 0.000 2.388 69 A HA 0.608 4.928 4.320 -0.000 0.000 0.257 69 A C 0.033 177.746 177.584 0.216 0.000 1.095 69 A CA 0.005 52.079 52.037 0.062 0.000 0.791 69 A CB 0.507 19.588 19.000 0.134 0.000 1.029 69 A HN 0.862 nan 8.150 nan 0.000 0.489 70 T N 0.602 115.181 114.554 0.042 0.000 2.816 70 T HA 0.653 5.003 4.350 -0.000 0.000 0.299 70 T C -1.079 173.606 174.700 -0.026 0.000 1.230 70 T CA -0.219 61.961 62.100 0.134 0.000 1.007 70 T CB 0.778 69.501 68.868 -0.242 0.000 1.289 70 T HN 1.084 nan 8.240 nan 0.000 0.508 71 I N 0.653 121.230 120.570 0.013 0.000 2.769 71 I HA 0.910 5.080 4.170 -0.000 0.000 0.298 71 I C -1.384 174.896 176.117 0.272 0.000 1.128 71 I CA -1.378 59.895 61.300 -0.045 0.000 1.031 71 I CB 2.131 39.964 38.000 -0.278 0.000 1.235 71 I HN 0.679 nan 8.210 nan 0.000 0.423 72 F N 0.963 121.029 119.950 0.193 0.000 2.613 72 F HA 0.635 5.162 4.527 -0.000 0.000 0.314 72 F C -0.744 174.959 175.800 -0.162 0.000 1.075 72 F CA -1.105 56.955 58.000 0.100 0.000 0.945 72 F CB 1.202 40.257 39.000 0.091 0.000 1.310 72 F HN 0.519 nan 8.300 nan 0.000 0.467 73 Q N 1.257 120.913 119.800 -0.240 0.000 2.313 73 Q HA 0.450 4.790 4.340 -0.000 0.000 0.266 73 Q C -0.622 175.265 176.000 -0.189 0.000 0.989 73 Q CA -0.112 55.303 55.803 -0.648 0.000 0.890 73 Q CB 1.216 29.588 28.738 -0.610 0.000 1.200 73 Q HN 0.689 nan 8.270 nan 0.000 0.396 74 S N 3.567 119.113 115.700 -0.258 0.000 2.511 74 S HA 0.333 4.803 4.470 -0.000 0.000 0.233 74 S C -2.719 171.822 174.600 -0.097 0.000 1.104 74 S CA -1.445 56.701 58.200 -0.089 0.000 1.129 74 S CB 0.714 63.855 63.200 -0.098 0.000 1.159 74 S HN 0.270 nan 8.310 nan 0.000 0.451 75 P HA 0.244 nan 4.420 nan 0.000 0.260 75 P C 1.048 178.331 177.300 -0.028 0.000 1.172 75 P CA 1.602 64.670 63.100 -0.053 0.000 0.760 75 P CB 0.394 32.071 31.700 -0.040 0.000 0.773 76 G N 1.977 110.762 108.800 -0.024 0.000 2.241 76 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.244 76 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.244 76 G C 0.104 175.006 174.900 0.003 0.000 0.998 76 G CA -0.249 44.848 45.100 -0.005 0.000 0.621 76 G HN 0.502 nan 8.290 nan 0.000 0.519 77 D N 1.216 121.609 120.400 -0.013 0.000 2.388 77 D HA 0.580 5.220 4.640 -0.000 0.000 0.254 77 D C 0.534 176.835 176.300 0.001 0.000 1.111 77 D CA 0.417 54.416 54.000 -0.001 0.000 0.993 77 D CB 1.203 41.977 40.800 -0.042 0.000 1.118 77 D HN 0.728 nan 8.370 nan 0.000 0.502 78 E N -1.490 118.731 120.200 0.034 0.000 2.413 78 E HA 0.598 4.948 4.350 -0.000 0.000 0.277 78 E C -1.656 174.963 176.600 0.032 0.000 0.958 78 E CA -0.948 55.442 56.400 -0.017 0.000 0.779 78 E CB 1.727 31.387 29.700 -0.067 0.000 1.278 78 E HN 0.052 nan 8.360 nan 0.000 0.456 79 V N 1.537 121.379 119.914 -0.120 0.000 2.577 79 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 79 V C -1.324 174.577 176.094 -0.322 0.000 1.042 79 V CA -0.668 61.590 62.300 -0.071 0.000 0.872 79 V CB 1.157 32.943 31.823 -0.060 0.000 0.998 79 V HN 0.670 nan 8.190 nan 0.000 0.423 80 W N 2.531 123.406 121.300 -0.709 0.000 2.512 80 W HA 0.792 5.452 4.660 0.000 0.000 0.335 80 W C 0.611 176.959 176.519 -0.285 0.000 1.088 80 W CA 0.067 57.072 57.345 -0.567 0.000 1.236 80 W CB 2.054 30.918 29.460 -0.993 0.000 1.307 80 W HN 0.814 nan 8.180 nan 0.000 0.567 81 G N 0.003 108.878 108.800 0.124 0.000 2.721 81 G HA2 0.593 4.553 3.960 -0.000 0.000 0.296 81 G HA3 0.593 4.553 3.960 -0.000 0.000 0.296 81 G C -2.155 172.637 174.900 -0.180 0.000 1.383 81 G CA -0.832 44.091 45.100 -0.294 0.000 0.788 81 G HN 0.240 nan 8.290 nan 0.000 0.500 82 V N 0.403 120.093 119.914 -0.374 0.000 2.398 82 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 82 V C 0.035 175.785 176.094 -0.573 0.000 1.026 82 V CA -0.631 61.401 62.300 -0.446 0.000 0.868 82 V CB 1.461 32.975 31.823 -0.515 0.000 0.982 82 V HN 0.540 nan 8.190 nan 0.000 0.443 83 V N 4.559 124.183 119.914 -0.484 0.000 2.432 83 V HA 0.306 4.426 4.120 -0.000 0.000 0.271 83 V C -0.549 175.214 176.094 -0.552 0.000 1.046 83 V CA -0.450 61.656 62.300 -0.324 0.000 0.945 83 V CB 0.700 32.482 31.823 -0.068 0.000 0.992 83 V HN 0.864 nan 8.190 nan 0.000 0.471 84 W N 3.595 124.795 121.300 -0.167 0.000 2.520 84 W HA 0.556 5.215 4.660 -0.000 0.000 0.323 84 W C 0.246 176.688 176.519 -0.128 0.000 1.062 84 W CA -0.736 56.559 57.345 -0.084 0.000 1.215 84 W CB 1.256 30.727 29.460 0.018 0.000 1.340 84 W HN 0.342 nan 8.180 nan 0.000 0.516 85 K N 3.718 124.198 120.400 0.133 0.000 2.234 85 K HA 0.580 4.900 4.320 -0.000 0.000 0.277 85 K C -0.801 175.751 176.600 -0.080 0.000 1.038 85 K CA -0.342 55.906 56.287 -0.064 0.000 0.888 85 K CB 0.664 33.175 32.500 0.020 0.000 1.091 85 K HN 0.607 nan 8.250 nan 0.000 0.467 86 M N 2.861 122.237 119.600 -0.373 0.000 2.644 86 M HA 0.344 4.823 4.480 -0.000 0.000 0.304 86 M C -0.897 175.253 176.300 -0.251 0.000 1.215 86 M CA -0.870 54.208 55.300 -0.371 0.000 0.871 86 M CB 1.832 34.051 32.600 -0.634 0.000 1.740 86 M HN 0.549 nan 8.290 nan 0.000 0.464 87 N N 1.870 120.557 118.700 -0.022 0.000 2.520 87 N HA 0.133 4.873 4.740 -0.000 0.000 0.273 87 N C 0.035 175.716 175.510 0.286 0.000 1.155 87 N CA 0.052 53.162 53.050 0.099 0.000 0.967 87 N CB 1.096 39.630 38.487 0.078 0.000 1.092 87 N HN 0.582 nan 8.380 nan 0.000 0.457 88 K N 0.470 121.050 120.400 0.300 0.000 2.280 88 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 88 K C 1.585 178.273 176.600 0.146 0.000 1.047 88 K CA 1.072 57.529 56.287 0.283 0.000 0.942 88 K CB 0.012 32.601 32.500 0.148 0.000 0.739 88 K HN 0.587 nan 8.250 nan 0.000 0.457 89 S N 0.337 116.109 115.700 0.120 0.000 2.500 89 S HA -0.108 4.362 4.470 -0.000 0.000 0.239 89 S C 1.021 175.667 174.600 0.076 0.000 0.989 89 S CA 1.103 59.346 58.200 0.071 0.000 0.951 89 S CB -0.259 62.973 63.200 0.054 0.000 0.759 89 S HN 0.336 nan 8.310 nan 0.000 0.523 90 N N 0.321 119.105 118.700 0.141 0.000 2.203 90 N HA 0.408 5.148 4.740 -0.000 0.000 0.207 90 N C 1.076 176.673 175.510 0.145 0.000 1.130 90 N CA -0.123 53.006 53.050 0.132 0.000 0.861 90 N CB 0.091 38.656 38.487 0.129 0.000 1.005 90 N HN 0.227 nan 8.380 nan 0.000 0.507 91 L N 0.542 121.806 121.223 0.069 0.000 2.012 91 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 91 L C 1.738 178.565 176.870 -0.072 0.000 1.073 91 L CA 1.160 55.914 54.840 -0.144 0.000 0.748 91 L CB -0.233 41.635 42.059 -0.319 0.000 0.891 91 L HN 0.319 nan 8.230 nan 0.000 0.431 92 N N -0.987 117.687 118.700 -0.043 0.000 2.188 92 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 92 N C 2.028 177.524 175.510 -0.024 0.000 1.018 92 N CA 1.472 54.504 53.050 -0.030 0.000 0.858 92 N CB -0.268 38.205 38.487 -0.023 0.000 0.989 92 N HN 0.185 nan 8.380 nan 0.000 0.426 93 S N 0.706 116.396 115.700 -0.016 0.000 2.356 93 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 93 S C 1.891 176.456 174.600 -0.058 0.000 1.032 93 S CA 0.566 58.749 58.200 -0.028 0.000 1.005 93 S CB -0.325 62.865 63.200 -0.016 0.000 0.867 93 S HN 0.183 nan 8.310 nan 0.000 0.449 94 L N 2.167 123.361 121.223 -0.049 0.000 2.012 94 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 94 L C 1.826 178.582 176.870 -0.190 0.000 1.073 94 L CA 2.267 57.029 54.840 -0.129 0.000 0.748 94 L CB -1.065 40.953 42.059 -0.067 0.000 0.891 94 L HN 0.228 nan 8.230 nan 0.000 0.431 95 D N -0.663 119.700 120.400 -0.061 0.000 2.116 95 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 95 D C 2.087 178.336 176.300 -0.085 0.000 0.998 95 D CA 1.444 55.433 54.000 -0.018 0.000 0.836 95 D CB -0.104 40.728 40.800 0.054 0.000 0.951 95 D HN 0.452 nan 8.370 nan 0.000 0.449 96 E N 1.131 121.290 120.200 -0.067 0.000 2.058 96 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 96 E C 1.942 178.490 176.600 -0.088 0.000 0.997 96 E CA 1.508 57.873 56.400 -0.058 0.000 0.801 96 E CB -0.325 29.349 29.700 -0.044 0.000 0.746 96 E HN 0.324 nan 8.360 nan 0.000 0.450 97 Q N -0.628 119.094 119.800 -0.129 0.000 2.197 97 Q HA -0.164 4.176 4.340 -0.000 0.000 0.207 97 Q C 1.884 177.772 176.000 -0.187 0.000 0.984 97 Q CA 1.525 57.240 55.803 -0.147 0.000 0.869 97 Q CB -0.068 28.564 28.738 -0.177 0.000 0.906 97 Q HN 0.369 nan 8.270 nan 0.000 0.426 98 Q N -0.899 118.719 119.800 -0.303 0.000 2.403 98 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 98 Q C 0.646 176.617 176.000 -0.048 0.000 0.932 98 Q CA 0.696 56.273 55.803 -0.376 0.000 0.945 98 Q CB 0.911 29.093 28.738 -0.926 0.000 1.045 98 Q HN 0.529 nan 8.270 nan 0.000 0.511 99 G N 1.094 109.887 108.800 -0.012 0.000 2.273 99 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 99 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 99 G C 0.898 175.860 174.900 0.103 0.000 1.047 99 G CA 0.419 45.556 45.100 0.062 0.000 0.869 99 G HN 0.284 nan 8.290 nan 0.000 0.502 100 V N 0.445 120.412 119.914 0.089 0.000 2.255 100 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 100 V C 2.934 179.080 176.094 0.087 0.000 1.051 100 V CA 2.597 64.973 62.300 0.128 0.000 1.018 100 V CB -0.368 31.543 31.823 0.148 0.000 0.641 100 V HN 0.561 nan 8.190 nan 0.000 0.445 101 K N 1.044 121.477 120.400 0.055 0.000 2.147 101 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 101 K C 2.168 178.791 176.600 0.037 0.000 1.049 101 K CA 1.774 58.084 56.287 0.039 0.000 0.936 101 K CB -0.538 31.977 32.500 0.024 0.000 0.722 101 K HN 0.672 nan 8.250 nan 0.000 0.446 102 S N -0.346 115.377 115.700 0.039 0.000 2.607 102 S HA 0.112 4.582 4.470 -0.000 0.000 0.224 102 S C 1.357 175.980 174.600 0.038 0.000 0.969 102 S CA 0.475 58.694 58.200 0.033 0.000 0.927 102 S CB 0.027 63.244 63.200 0.028 0.000 0.772 102 S HN 0.448 nan 8.310 nan 0.000 0.533 103 G N 1.113 109.944 108.800 0.053 0.000 2.148 103 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 103 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 103 G C 0.700 175.625 174.900 0.042 0.000 0.981 103 G CA 0.511 45.642 45.100 0.051 0.000 0.670 103 G HN 0.365 nan 8.290 nan 0.000 0.528 104 M N -1.356 118.279 119.600 0.057 0.000 2.123 104 M HA 0.272 4.752 4.480 -0.000 0.000 0.263 104 M C 0.908 177.137 176.300 -0.117 0.000 1.069 104 M CA 1.133 56.430 55.300 -0.005 0.000 1.133 104 M CB -0.662 31.986 32.600 0.081 0.000 1.356 104 M HN 0.298 nan 8.290 nan 0.000 0.415 105 Y N -2.031 118.317 120.300 0.080 0.000 2.576 105 Y HA 0.569 5.119 4.550 -0.000 0.000 0.346 105 Y C -0.394 175.606 175.900 0.166 0.000 1.018 105 Y CA -1.235 56.948 58.100 0.138 0.000 1.050 105 Y CB 1.798 40.360 38.460 0.170 0.000 1.280 105 Y HN -0.260 nan 8.280 nan 0.000 0.474 106 V N 2.506 122.635 119.914 0.358 0.000 2.667 106 V HA 0.531 4.651 4.120 -0.000 0.000 0.308 106 V C -0.807 175.440 176.094 0.255 0.000 1.048 106 V CA -0.846 61.605 62.300 0.253 0.000 0.928 106 V CB 1.784 33.706 31.823 0.165 0.000 1.004 106 V HN 0.579 nan 8.190 nan 0.000 0.444 107 V N 7.525 127.521 119.914 0.137 0.000 2.585 107 V HA 0.229 4.349 4.120 -0.000 0.000 0.296 107 V C 0.355 176.411 176.094 -0.063 0.000 1.035 107 V CA 0.416 62.666 62.300 -0.083 0.000 1.084 107 V CB 0.614 32.382 31.823 -0.092 0.000 0.953 107 V HN 0.739 nan 8.190 nan 0.000 0.483 108 I N 1.425 121.920 120.570 -0.125 0.000 2.957 108 I HA 0.770 4.940 4.170 -0.000 0.000 0.310 108 I C -0.438 175.632 176.117 -0.079 0.000 1.063 108 I CA -0.900 60.374 61.300 -0.043 0.000 1.033 108 I CB 2.290 40.310 38.000 0.034 0.000 1.230 108 I HN 0.596 nan 8.210 nan 0.000 0.447 109 E N 3.002 123.176 120.200 -0.043 0.000 2.187 109 E HA 0.620 4.970 4.350 -0.000 0.000 0.268 109 E C -1.448 175.114 176.600 -0.063 0.000 0.896 109 E CA -0.803 55.566 56.400 -0.051 0.000 0.766 109 E CB 2.271 31.947 29.700 -0.040 0.000 1.142 109 E HN 0.658 nan 8.360 nan 0.000 0.408 110 V N 0.748 120.594 119.914 -0.113 0.000 3.001 110 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 110 V C -0.889 175.081 176.094 -0.207 0.000 1.099 110 V CA -1.088 61.093 62.300 -0.197 0.000 0.989 110 V CB 1.857 33.446 31.823 -0.389 0.000 1.040 110 V HN 0.583 nan 8.190 nan 0.000 0.434 111 K N 2.003 122.277 120.400 -0.210 0.000 2.307 111 K HA 0.756 5.076 4.320 -0.000 0.000 0.263 111 K C -0.744 175.682 176.600 -0.289 0.000 0.973 111 K CA -0.606 55.563 56.287 -0.196 0.000 0.846 111 K CB 1.987 34.415 32.500 -0.121 0.000 1.100 111 K HN 0.920 nan 8.250 nan 0.000 0.438 112 V N -0.719 119.001 119.914 -0.324 0.000 2.960 112 V HA 0.873 4.993 4.120 -0.000 0.000 0.315 112 V C -0.596 175.337 176.094 -0.269 0.000 1.087 112 V CA -1.099 60.949 62.300 -0.419 0.000 0.982 112 V CB 1.740 33.168 31.823 -0.658 0.000 1.039 112 V HN 0.741 nan 8.190 nan 0.000 0.437 113 A N 2.300 124.950 122.820 -0.284 0.000 2.288 113 A HA 0.799 5.119 4.320 -0.000 0.000 0.320 113 A C 0.406 177.907 177.584 -0.140 0.000 1.217 113 A CA 0.058 51.982 52.037 -0.187 0.000 0.840 113 A CB 0.713 19.597 19.000 -0.193 0.000 1.179 113 A HN 1.561 nan 8.150 nan 0.000 0.504 114 T N 0.210 114.729 114.554 -0.057 0.000 2.847 114 T HA 0.260 4.610 4.350 -0.000 0.000 0.279 114 T C 0.761 175.484 174.700 0.039 0.000 0.984 114 T CA -0.247 61.854 62.100 0.002 0.000 0.988 114 T CB 0.693 69.564 68.868 0.005 0.000 1.040 114 T HN 0.627 nan 8.240 nan 0.000 0.528 115 Q N -0.190 119.661 119.800 0.085 0.000 2.437 115 Q HA -0.055 4.285 4.340 -0.000 0.000 0.210 115 Q C 1.638 177.666 176.000 0.047 0.000 0.972 115 Q CA 1.058 56.919 55.803 0.097 0.000 0.903 115 Q CB -0.013 28.788 28.738 0.106 0.000 0.967 115 Q HN 0.777 nan 8.270 nan 0.000 0.486 116 E N -0.649 119.565 120.200 0.023 0.000 2.489 116 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 116 E C 0.760 177.363 176.600 0.006 0.000 1.057 116 E CA 0.288 56.693 56.400 0.009 0.000 0.866 116 E CB 0.426 30.124 29.700 -0.004 0.000 0.916 116 E HN 0.446 nan 8.360 nan 0.000 0.500 117 G N 2.145 110.948 108.800 0.005 0.000 2.136 117 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 117 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 117 G C 0.002 174.894 174.900 -0.014 0.000 0.989 117 G CA 0.077 45.174 45.100 -0.005 0.000 0.682 117 G HN 0.152 nan 8.290 nan 0.000 0.522 118 K N 0.131 120.524 120.400 -0.012 0.000 2.098 118 K HA 0.531 4.851 4.320 -0.000 0.000 0.261 118 K C -0.003 176.580 176.600 -0.028 0.000 0.987 118 K CA -0.554 55.726 56.287 -0.011 0.000 0.916 118 K CB 1.604 34.107 32.500 0.006 0.000 1.039 118 K HN 0.290 nan 8.250 nan 0.000 0.455 119 E N 3.154 123.335 120.200 -0.032 0.000 2.175 119 E HA 0.339 4.689 4.350 -0.000 0.000 0.278 119 E C -0.988 175.587 176.600 -0.042 0.000 0.969 119 E CA -0.684 55.683 56.400 -0.056 0.000 0.796 119 E CB 0.835 30.499 29.700 -0.059 0.000 1.104 119 E HN 0.495 nan 8.360 nan 0.000 0.395 120 I N 0.270 120.802 120.570 -0.063 0.000 2.647 120 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 120 I C -0.639 175.421 176.117 -0.095 0.000 1.078 120 I CA -0.907 60.361 61.300 -0.054 0.000 1.048 120 I CB 2.333 40.328 38.000 -0.009 0.000 1.239 120 I HN 0.214 nan 8.210 nan 0.000 0.421 121 T N 4.357 118.862 114.554 -0.080 0.000 2.744 121 T HA 0.475 4.825 4.350 -0.000 0.000 0.291 121 T C -0.445 174.216 174.700 -0.064 0.000 0.957 121 T CA -0.163 61.890 62.100 -0.078 0.000 1.002 121 T CB 0.454 69.290 68.868 -0.052 0.000 0.919 121 T HN 0.645 nan 8.240 nan 0.000 0.468 122 C N 2.864 122.127 119.300 -0.061 0.000 2.707 122 C HA 0.601 5.061 4.460 -0.000 0.000 0.313 122 C C 0.515 175.536 174.990 0.053 0.000 1.209 122 C CA -1.207 57.821 59.018 0.016 0.000 1.635 122 C CB 1.684 29.442 27.740 0.030 0.000 2.206 122 C HN 0.888 nan 8.230 nan 0.000 0.485 123 R N 1.423 122.018 120.500 0.158 0.000 2.438 123 R HA 0.550 4.890 4.340 -0.000 0.000 0.287 123 R C 0.061 176.460 176.300 0.165 0.000 1.077 123 R CA 0.460 56.617 56.100 0.095 0.000 1.034 123 R CB 0.793 31.168 30.300 0.124 0.000 0.993 123 R HN 0.909 nan 8.270 nan 0.000 0.459 124 S N 1.927 117.590 115.700 -0.062 0.000 2.880 124 S HA 0.588 5.058 4.470 -0.000 0.000 0.308 124 S C -2.010 172.320 174.600 -0.450 0.000 1.195 124 S CA -0.622 57.600 58.200 0.036 0.000 0.866 124 S CB 0.806 64.201 63.200 0.325 0.000 1.254 124 S HN 0.481 nan 8.310 nan 0.000 0.571 125 Y N 0.688 121.159 120.300 0.285 0.000 2.513 125 Y HA 0.673 5.223 4.550 -0.000 0.000 0.340 125 Y C -0.762 175.401 175.900 0.438 0.000 1.055 125 Y CA -1.014 57.234 58.100 0.247 0.000 1.020 125 Y CB 1.734 40.189 38.460 -0.009 0.000 1.301 125 Y HN 0.685 nan 8.280 nan 0.000 0.453 126 L N -0.465 121.128 121.223 0.617 0.000 2.479 126 L HA 0.741 5.081 4.340 -0.000 0.000 0.255 126 L C -1.203 175.880 176.870 0.355 0.000 1.026 126 L CA -1.662 53.520 54.840 0.570 0.000 0.842 126 L CB 1.621 43.909 42.059 0.381 0.000 1.444 126 L HN 0.556 nan 8.230 nan 0.000 0.409 127 M N 1.021 120.653 119.600 0.053 0.000 2.211 127 M HA 0.382 4.862 4.480 -0.000 0.000 0.356 127 M C 0.716 177.092 176.300 0.127 0.000 1.216 127 M CA 0.142 55.368 55.300 -0.123 0.000 1.134 127 M CB 1.504 33.871 32.600 -0.388 0.000 1.564 127 M HN 0.933 nan 8.290 nan 0.000 0.463 128 T N -2.313 112.319 114.554 0.129 0.000 3.001 128 T HA 0.162 4.512 4.350 -0.000 0.000 0.251 128 T C 0.293 175.074 174.700 0.136 0.000 1.040 128 T CA -0.092 62.099 62.100 0.151 0.000 0.985 128 T CB 0.117 69.047 68.868 0.104 0.000 1.011 128 T HN 0.596 nan 8.240 nan 0.000 0.509 129 N N 1.060 119.850 118.700 0.149 0.000 2.621 129 N HA 0.337 5.077 4.740 -0.000 0.000 0.271 129 N C -1.709 173.887 175.510 0.143 0.000 1.181 129 N CA -0.730 52.371 53.050 0.084 0.000 0.805 129 N CB 1.246 39.756 38.487 0.038 0.000 1.351 129 N HN 0.589 nan 8.380 nan 0.000 0.539 130 Y N -0.329 119.950 120.300 -0.036 0.000 2.638 130 Y HA 0.632 5.182 4.550 -0.000 0.000 0.335 130 Y C -1.296 174.593 175.900 -0.018 0.000 1.155 130 Y CA -1.015 57.066 58.100 -0.032 0.000 1.046 130 Y CB 1.010 39.446 38.460 -0.039 0.000 1.303 130 Y HN 0.114 nan 8.280 nan 0.000 0.460 131 E N 1.464 121.698 120.200 0.057 0.000 2.158 131 E HA 0.449 4.799 4.350 -0.000 0.000 0.271 131 E C -0.977 175.720 176.600 0.162 0.000 0.911 131 E CA -1.084 55.303 56.400 -0.022 0.000 0.767 131 E CB 1.868 31.575 29.700 0.010 0.000 1.120 131 E HN 0.631 nan 8.360 nan 0.000 0.405 132 S N 1.697 117.464 115.700 0.111 0.000 2.549 132 S HA 0.374 4.844 4.470 -0.000 0.000 0.286 132 S C -0.275 174.444 174.600 0.199 0.000 1.314 132 S CA -0.225 58.136 58.200 0.267 0.000 1.062 132 S CB 0.642 63.967 63.200 0.207 0.000 0.865 132 S HN 0.594 nan 8.310 nan 0.000 0.498 133 A N 4.205 127.164 122.820 0.232 0.000 2.555 133 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 133 A C -3.198 174.497 177.584 0.185 0.000 1.060 133 A CA -1.574 50.564 52.037 0.168 0.000 0.710 133 A CB 0.978 20.057 19.000 0.132 0.000 1.282 133 A HN 0.492 nan 8.150 nan 0.000 0.399 134 P HA 0.320 nan 4.420 nan 0.000 0.269 134 P C -2.604 174.704 177.300 0.013 0.000 1.215 134 P CA -0.836 62.295 63.100 0.051 0.000 0.780 134 P CB -0.070 31.647 31.700 0.028 0.000 0.898 135 P HA 0.053 nan 4.420 nan 0.000 0.276 135 P C -0.210 177.101 177.300 0.019 0.000 1.244 135 P CA -0.193 62.868 63.100 -0.065 0.000 0.801 135 P CB 0.487 32.021 31.700 -0.276 0.000 1.006 136 S N 1.302 117.068 115.700 0.110 0.000 2.576 136 S HA 0.122 4.592 4.470 -0.000 0.000 0.272 136 S C -1.652 173.050 174.600 0.170 0.000 1.352 136 S CA -0.671 57.642 58.200 0.187 0.000 1.021 136 S CB -0.691 62.672 63.200 0.272 0.000 0.887 136 S HN 0.293 nan 8.310 nan 0.000 0.542 137 P HA -0.131 nan 4.420 nan 0.000 0.216 137 P C 1.387 178.780 177.300 0.156 0.000 1.153 137 P CA 1.355 64.530 63.100 0.125 0.000 0.858 137 P CB -0.012 31.759 31.700 0.119 0.000 0.789 138 Q N -2.257 117.701 119.800 0.263 0.000 2.079 138 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 138 Q C 2.132 178.335 176.000 0.337 0.000 0.974 138 Q CA 1.360 57.356 55.803 0.322 0.000 0.840 138 Q CB -1.074 27.924 28.738 0.433 0.000 0.898 138 Q HN 0.286 nan 8.270 nan 0.000 0.430 139 Y N 1.378 121.762 120.300 0.141 0.000 2.163 139 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 139 Y C 2.153 177.923 175.900 -0.217 0.000 1.136 139 Y CA 1.646 59.569 58.100 -0.295 0.000 1.147 139 Y CB -0.061 38.137 38.460 -0.437 0.000 0.987 139 Y HN -0.037 nan 8.280 nan 0.000 0.509 140 K N 0.293 120.625 120.400 -0.114 0.000 2.044 140 K HA -0.305 4.015 4.320 -0.000 0.000 0.210 140 K C 2.235 178.755 176.600 -0.134 0.000 1.049 140 K CA 2.063 58.235 56.287 -0.191 0.000 0.927 140 K CB -0.222 32.193 32.500 -0.141 0.000 0.713 140 K HN 0.131 nan 8.250 nan 0.000 0.443 141 K N 0.978 121.352 120.400 -0.044 0.000 2.057 141 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 141 K C 1.934 178.520 176.600 -0.023 0.000 1.049 141 K CA 1.274 57.555 56.287 -0.010 0.000 0.931 141 K CB -0.186 32.341 32.500 0.046 0.000 0.714 141 K HN 0.147 nan 8.250 nan 0.000 0.440 142 I N 0.889 121.441 120.570 -0.031 0.000 2.226 142 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 142 I C 2.253 178.310 176.117 -0.099 0.000 1.100 142 I CA 1.299 62.584 61.300 -0.024 0.000 1.374 142 I CB -0.730 37.293 38.000 0.039 0.000 1.057 142 I HN 0.197 nan 8.210 nan 0.000 0.413 143 I N 0.321 120.754 120.570 -0.228 0.000 2.163 143 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 143 I C 2.771 178.848 176.117 -0.067 0.000 1.085 143 I CA 1.305 62.495 61.300 -0.183 0.000 1.347 143 I CB -0.372 37.469 38.000 -0.265 0.000 1.044 143 I HN 0.253 nan 8.210 nan 0.000 0.408 144 C N 0.228 119.489 119.300 -0.065 0.000 2.425 144 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 144 C C 2.899 177.884 174.990 -0.009 0.000 1.280 144 C CA 0.786 59.786 59.018 -0.031 0.000 1.744 144 C CB -0.809 26.908 27.740 -0.039 0.000 1.989 144 C HN 0.477 nan 8.230 nan 0.000 0.491 145 M N 0.864 120.460 119.600 -0.007 0.000 2.108 145 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 145 M C 2.409 178.723 176.300 0.023 0.000 1.066 145 M CA 2.165 57.471 55.300 0.011 0.000 1.107 145 M CB -0.812 31.801 32.600 0.021 0.000 1.356 145 M HN 0.592 nan 8.290 nan 0.000 0.406 146 G N -0.319 108.499 108.800 0.029 0.000 2.408 146 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 146 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 146 G C 1.614 176.551 174.900 0.062 0.000 1.150 146 G CA 0.890 46.027 45.100 0.060 0.000 0.776 146 G HN 0.540 nan 8.290 nan 0.000 0.542 147 A N 0.611 123.464 122.820 0.055 0.000 1.933 147 A HA 0.003 4.322 4.320 -0.000 0.000 0.218 147 A C 2.198 179.803 177.584 0.036 0.000 1.175 147 A CA 2.115 54.195 52.037 0.072 0.000 0.628 147 A CB -0.364 18.699 19.000 0.104 0.000 0.814 147 A HN 0.409 nan 8.150 nan 0.000 0.444 148 K N -0.233 120.177 120.400 0.017 0.000 2.031 148 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 148 K C 2.102 178.695 176.600 -0.012 0.000 1.049 148 K CA 1.433 57.718 56.287 -0.003 0.000 0.939 148 K CB -0.227 32.270 32.500 -0.006 0.000 0.717 148 K HN 0.585 nan 8.250 nan 0.000 0.438 149 E N 0.316 120.515 120.200 -0.002 0.000 2.097 149 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 149 E C 0.862 177.430 176.600 -0.052 0.000 1.000 149 E CA 1.367 57.758 56.400 -0.016 0.000 0.804 149 E CB 0.050 29.758 29.700 0.014 0.000 0.740 149 E HN 0.314 nan 8.360 nan 0.000 0.454 150 N N -0.545 118.138 118.700 -0.028 0.000 2.235 150 N HA 0.076 4.816 4.740 -0.000 0.000 0.209 150 N C 0.153 175.647 175.510 -0.027 0.000 1.122 150 N CA 0.789 53.806 53.050 -0.055 0.000 0.845 150 N CB 1.230 39.761 38.487 0.072 0.000 1.004 150 N HN 0.296 nan 8.380 nan 0.000 0.499 151 G N 1.484 110.262 108.800 -0.037 0.000 2.295 151 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 151 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 151 G C -0.077 174.788 174.900 -0.058 0.000 1.055 151 G CA -0.151 44.919 45.100 -0.051 0.000 0.922 151 G HN 0.145 nan 8.290 nan 0.000 0.503 152 L N 0.251 121.447 121.223 -0.045 0.000 2.482 152 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 152 L C -1.312 175.416 176.870 -0.236 0.000 1.228 152 L CA -1.295 53.472 54.840 -0.122 0.000 0.827 152 L CB -0.099 41.959 42.059 -0.002 0.000 1.099 152 L HN 0.016 nan 8.230 nan 0.000 0.494 153 P HA -0.058 nan 4.420 nan 0.000 0.265 153 P C 0.596 177.763 177.300 -0.221 0.000 1.187 153 P CA -0.145 62.682 63.100 -0.455 0.000 0.766 153 P CB 0.439 31.648 31.700 -0.818 0.000 0.820 154 L N 4.788 125.923 121.223 -0.146 0.000 2.043 154 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 154 L C 2.013 178.848 176.870 -0.058 0.000 1.075 154 L CA 1.992 56.783 54.840 -0.081 0.000 0.752 154 L CB -1.122 40.898 42.059 -0.064 0.000 0.891 154 L HN 0.464 nan 8.230 nan 0.000 0.432 155 E N -1.974 118.190 120.200 -0.060 0.000 2.118 155 E HA -0.326 4.023 4.350 -0.000 0.000 0.195 155 E C 2.168 178.777 176.600 0.015 0.000 0.992 155 E CA 1.866 58.255 56.400 -0.017 0.000 0.804 155 E CB -0.939 28.762 29.700 0.002 0.000 0.741 155 E HN 0.646 nan 8.360 nan 0.000 0.458 156 Y N 1.838 122.055 120.300 -0.137 0.000 2.263 156 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 156 Y C 2.273 178.150 175.900 -0.038 0.000 1.130 156 Y CA 1.636 59.691 58.100 -0.075 0.000 1.179 156 Y CB 0.078 38.434 38.460 -0.173 0.000 0.998 156 Y HN -0.023 nan 8.280 nan 0.000 0.532 157 Q N 0.060 119.861 119.800 0.002 0.000 2.096 157 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 157 Q C 1.977 177.925 176.000 -0.087 0.000 0.982 157 Q CA 2.095 57.870 55.803 -0.047 0.000 0.850 157 Q CB -0.238 28.487 28.738 -0.022 0.000 0.901 157 Q HN 0.635 nan 8.270 nan 0.000 0.422 158 E N 0.728 120.885 120.200 -0.071 0.000 2.110 158 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 158 E C 1.987 178.537 176.600 -0.083 0.000 0.988 158 E CA 0.686 57.049 56.400 -0.061 0.000 0.804 158 E CB -0.037 29.641 29.700 -0.037 0.000 0.745 158 E HN 0.181 nan 8.360 nan 0.000 0.458 159 K N 1.335 121.659 120.400 -0.125 0.000 2.026 159 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 159 K C 2.140 178.637 176.600 -0.172 0.000 1.048 159 K CA 1.097 57.294 56.287 -0.149 0.000 0.929 159 K CB -0.166 32.205 32.500 -0.215 0.000 0.713 159 K HN 0.134 nan 8.250 nan 0.000 0.439 160 L N 1.124 122.191 121.223 -0.259 0.000 2.046 160 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 160 L C 2.493 179.300 176.870 -0.104 0.000 1.077 160 L CA 1.205 55.938 54.840 -0.178 0.000 0.747 160 L CB -0.427 41.526 42.059 -0.178 0.000 0.896 160 L HN 0.108 nan 8.230 nan 0.000 0.432 161 K N 0.341 120.687 120.400 -0.090 0.000 2.147 161 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 161 K C 1.972 178.541 176.600 -0.052 0.000 1.049 161 K CA 1.447 57.697 56.287 -0.062 0.000 0.936 161 K CB -0.447 32.024 32.500 -0.048 0.000 0.722 161 K HN 0.304 nan 8.250 nan 0.000 0.446 162 A N 1.089 123.879 122.820 -0.051 0.000 2.208 162 A HA 0.095 4.415 4.320 -0.000 0.000 0.209 162 A C 1.035 178.602 177.584 -0.030 0.000 1.161 162 A CA -0.164 51.853 52.037 -0.033 0.000 0.782 162 A CB -0.355 18.631 19.000 -0.024 0.000 0.816 162 A HN 0.154 nan 8.150 nan 0.000 0.477 163 I N 1.508 122.050 120.570 -0.047 0.000 2.662 163 I HA -0.046 4.124 4.170 -0.000 0.000 0.285 163 I C 0.747 176.823 176.117 -0.069 0.000 1.161 163 I CA 0.112 61.379 61.300 -0.056 0.000 1.415 163 I CB 0.405 38.334 38.000 -0.119 0.000 1.385 163 I HN 0.362 nan 8.210 nan 0.000 0.552 164 E N 9.599 129.776 120.200 -0.038 0.000 2.299 164 E HA 0.178 4.528 4.350 -0.000 0.000 0.272 164 E C -2.218 174.352 176.600 -0.050 0.000 1.043 164 E CA -1.549 54.835 56.400 -0.027 0.000 0.895 164 E CB 0.761 30.463 29.700 0.002 0.000 1.011 164 E HN 0.283 nan 8.360 nan 0.000 0.432 165 P HA 0.086 nan 4.420 nan 0.000 0.280 165 P C -0.811 176.498 177.300 0.015 0.000 1.272 165 P CA -0.618 62.464 63.100 -0.030 0.000 0.819 165 P CB 0.626 32.322 31.700 -0.006 0.000 1.122 166 N N 0.116 118.842 118.700 0.043 0.000 2.322 166 N HA 0.004 4.744 4.740 -0.000 0.000 0.270 166 N C 0.037 175.604 175.510 0.095 0.000 1.286 166 N CA -0.182 52.912 53.050 0.075 0.000 0.948 166 N CB -0.553 37.990 38.487 0.093 0.000 1.164 166 N HN 0.326 nan 8.380 nan 0.000 0.551 167 D N -2.436 118.026 120.400 0.103 0.000 2.587 167 D HA 0.015 4.655 4.640 -0.000 0.000 0.233 167 D C -0.573 175.800 176.300 0.121 0.000 1.213 167 D CA -0.542 53.511 54.000 0.088 0.000 0.827 167 D CB -1.129 39.704 40.800 0.055 0.000 1.006 167 D HN 0.490 nan 8.370 nan 0.000 0.490 168 Y N 1.828 122.150 120.300 0.036 0.000 2.544 168 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 168 Y C 1.210 177.120 175.900 0.017 0.000 1.136 168 Y CA 0.286 58.405 58.100 0.032 0.000 1.417 168 Y CB 1.090 39.588 38.460 0.064 0.000 1.229 168 Y HN 0.072 nan 8.280 nan 0.000 0.532 169 T N 1.490 115.708 114.554 -0.560 0.000 3.091 169 T HA 0.392 4.742 4.350 -0.000 0.000 0.277 169 T C 0.793 175.123 174.700 -0.617 0.000 0.996 169 T CA 0.085 61.926 62.100 -0.431 0.000 0.897 169 T CB -0.305 68.435 68.868 -0.213 0.000 1.109 169 T HN 0.731 nan 8.240 nan 0.000 0.534 170 G N 1.223 109.249 108.800 -1.289 0.000 2.494 170 G HA2 0.566 4.526 3.960 -0.000 0.000 0.270 170 G HA3 0.566 4.526 3.960 -0.000 0.000 0.270 170 G C -0.616 174.000 174.900 -0.474 0.000 1.423 170 G CA -0.837 43.740 45.100 -0.871 0.000 1.055 170 G HN 0.402 nan 8.290 nan 0.000 0.536 171 K N -1.395 118.935 120.400 -0.117 0.000 2.221 171 K HA 0.553 4.873 4.320 -0.000 0.000 0.243 171 K C 0.168 176.878 176.600 0.183 0.000 0.968 171 K CA -0.785 55.535 56.287 0.055 0.000 0.846 171 K CB 2.215 34.722 32.500 0.011 0.000 1.141 171 K HN 0.399 nan 8.250 nan 0.000 0.434 172 V N -1.754 118.268 119.914 0.179 0.000 3.488 172 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 172 V C 0.232 176.346 176.094 0.032 0.000 1.163 172 V CA -0.907 61.472 62.300 0.131 0.000 0.971 172 V CB 1.179 33.049 31.823 0.079 0.000 1.245 172 V HN 0.909 nan 8.190 nan 0.000 0.456 173 S N -0.893 114.774 115.700 -0.054 0.000 2.563 173 S HA 0.064 4.534 4.470 -0.000 0.000 0.284 173 S C 0.825 175.410 174.600 -0.025 0.000 1.331 173 S CA 0.709 58.875 58.200 -0.055 0.000 1.047 173 S CB 0.088 63.221 63.200 -0.112 0.000 0.859 173 S HN 0.802 nan 8.310 nan 0.000 0.514 174 E N 1.627 121.818 120.200 -0.015 0.000 2.097 174 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 174 E C 2.160 178.759 176.600 -0.002 0.000 1.000 174 E CA 1.883 58.281 56.400 -0.003 0.000 0.804 174 E CB -0.208 29.489 29.700 -0.004 0.000 0.740 174 E HN 1.000 nan 8.360 nan 0.000 0.454 175 E N 0.775 120.967 120.200 -0.013 0.000 2.110 175 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 175 E C 2.090 178.696 176.600 0.010 0.000 0.988 175 E CA 1.120 57.518 56.400 -0.004 0.000 0.804 175 E CB -0.360 29.333 29.700 -0.012 0.000 0.745 175 E HN 0.297 nan 8.360 nan 0.000 0.458 176 I N 1.432 121.999 120.570 -0.005 0.000 2.202 176 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 176 I C 2.475 178.634 176.117 0.070 0.000 1.091 176 I CA 1.061 62.382 61.300 0.034 0.000 1.368 176 I CB -0.281 37.699 38.000 -0.035 0.000 1.058 176 I HN 0.045 nan 8.210 nan 0.000 0.410 177 E N 0.917 121.148 120.200 0.051 0.000 2.118 177 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 177 E C 1.685 178.314 176.600 0.049 0.000 0.992 177 E CA 1.267 57.702 56.400 0.059 0.000 0.804 177 E CB -0.343 29.383 29.700 0.043 0.000 0.741 177 E HN 0.491 nan 8.360 nan 0.000 0.458 178 D N 0.624 121.046 120.400 0.037 0.000 2.117 178 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 178 D C 2.154 178.478 176.300 0.040 0.000 0.987 178 D CA 0.589 54.608 54.000 0.032 0.000 0.829 178 D CB -0.291 40.524 40.800 0.024 0.000 0.961 178 D HN 0.200 nan 8.370 nan 0.000 0.460 179 I N 0.761 121.362 120.570 0.051 0.000 2.163 179 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 179 I C 2.361 178.515 176.117 0.063 0.000 1.085 179 I CA 0.826 62.162 61.300 0.060 0.000 1.347 179 I CB -0.192 37.855 38.000 0.077 0.000 1.044 179 I HN -0.032 nan 8.210 nan 0.000 0.408 180 I N 0.572 121.187 120.570 0.075 0.000 2.208 180 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 180 I C 2.478 178.624 176.117 0.049 0.000 1.097 180 I CA 1.552 62.895 61.300 0.071 0.000 1.363 180 I CB -0.382 37.672 38.000 0.091 0.000 1.051 180 I HN 0.172 nan 8.210 nan 0.000 0.413 181 K N 1.126 121.552 120.400 0.043 0.000 2.025 181 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 181 K C 1.984 178.600 176.600 0.026 0.000 1.049 181 K CA 1.288 57.593 56.287 0.031 0.000 0.933 181 K CB -0.097 32.418 32.500 0.026 0.000 0.714 181 K HN 0.203 nan 8.250 nan 0.000 0.438 182 K N 0.384 120.800 120.400 0.028 0.000 2.360 182 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 182 K C 1.091 177.706 176.600 0.024 0.000 1.046 182 K CA 0.807 57.108 56.287 0.025 0.000 0.940 182 K CB -0.075 32.442 32.500 0.028 0.000 0.748 182 K HN 0.183 nan 8.250 nan 0.000 0.465 183 G N 0.000 108.816 108.800 0.027 0.000 5.446 183 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 183 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 183 G CA 0.000 45.114 45.100 0.024 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925