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 3mj5_1_B DATA FIRST_RESID 55 DATA SEQUENCE TFFVLPSDDT LRSEAFEYYH TLDESFLGRY MSALNHTKKW KFPQVGGLTS DATA SEQUENCE IKWADNNCYL SSVLLALQQL EVKFNAPALQ EAYYRARAGD AANFCALILA DATA SEQUENCE YSNKTVGELG DVRETMTHLL QHANLESAKR VLNVVCKHCG QKTTTLTGVE DATA SEQUENCE AVMYMGTLSY DNLKTGVSIP CVCGRDATQY LVQQESSFVM MSAPPAEYKL DATA SEQUENCE QQGTFLCANE YTGNYQCGHY THITAKETLY RIDGAHLTKM SEYKGPVTDV DATA SEQUENCE FYKETSYTTT IK 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 55 T HA 0.000 nan 4.350 nan 0.000 0.228 55 T C 0.000 174.160 174.700 -0.901 0.000 1.109 55 T CA 0.000 61.633 62.100 -0.778 0.000 1.349 55 T CB 0.000 68.419 68.868 -0.748 0.000 0.612 56 F N 1.815 121.641 119.950 -0.207 0.000 2.382 56 F HA 0.679 5.201 4.527 -0.009 0.000 0.361 56 F C 0.091 175.818 175.800 -0.121 0.000 1.109 56 F CA -1.810 56.119 58.000 -0.119 0.000 1.031 56 F CB 0.263 39.242 39.000 -0.035 0.000 1.234 56 F HN 0.001 nan 8.300 nan 0.000 0.445 57 F N 2.558 122.580 119.950 0.119 0.000 2.595 57 F HA 0.394 4.921 4.527 -0.001 0.000 0.359 57 F C 0.672 176.535 175.800 0.105 0.000 1.147 57 F CA -0.376 57.683 58.000 0.098 0.000 1.341 57 F CB 0.235 39.274 39.000 0.066 0.000 1.104 57 F HN 0.308 nan 8.300 nan 0.000 0.603 58 V N 0.468 120.542 119.914 0.267 0.000 3.188 58 V HA 0.549 4.665 4.120 -0.005 0.000 0.305 58 V C -0.600 175.581 176.094 0.145 0.000 1.232 58 V CA -1.576 60.824 62.300 0.166 0.000 1.043 58 V CB 1.571 33.463 31.823 0.115 0.000 1.068 58 V HN 0.649 nan 8.190 nan 0.000 0.439 59 L N 1.546 122.828 121.223 0.097 0.000 2.476 59 L HA 0.448 4.785 4.340 -0.005 0.000 0.264 59 L C -2.116 174.808 176.870 0.089 0.000 1.224 59 L CA -1.131 53.760 54.840 0.085 0.000 0.821 59 L CB 0.501 42.593 42.059 0.056 0.000 1.101 59 L HN 0.578 nan 8.230 nan 0.000 0.488 60 P HA 0.193 nan 4.420 nan 0.000 0.247 60 P C 0.023 177.362 177.300 0.066 0.000 1.683 60 P CA -0.527 62.627 63.100 0.090 0.000 1.143 60 P CB 1.271 33.042 31.700 0.119 0.000 1.577 61 S N 2.035 117.766 115.700 0.052 0.000 2.315 61 S HA -0.041 4.426 4.470 -0.005 0.000 0.211 61 S C 0.790 175.411 174.600 0.034 0.000 1.029 61 S CA 0.423 58.646 58.200 0.037 0.000 0.956 61 S CB -1.101 62.116 63.200 0.029 0.000 0.918 61 S HN 0.443 nan 8.310 nan 0.000 0.470 62 D N 1.590 122.011 120.400 0.034 0.000 2.368 62 D HA 0.106 4.743 4.640 -0.005 0.000 0.240 62 D C 0.256 176.578 176.300 0.036 0.000 1.169 62 D CA -0.184 53.834 54.000 0.030 0.000 0.906 62 D CB 0.223 41.039 40.800 0.026 0.000 1.187 62 D HN 0.059 nan 8.370 nan 0.000 0.435 63 D N 0.750 121.168 120.400 0.030 0.000 2.104 63 D HA -0.143 4.494 4.640 -0.005 0.000 0.194 63 D C 1.804 178.132 176.300 0.046 0.000 0.994 63 D CA 1.913 55.932 54.000 0.033 0.000 0.830 63 D CB -0.592 40.222 40.800 0.023 0.000 0.959 63 D HN 0.561 nan 8.370 nan 0.000 0.452 64 T N 1.354 115.933 114.554 0.042 0.000 2.531 64 T HA -0.224 4.122 4.350 -0.005 0.000 0.261 64 T C 2.193 176.933 174.700 0.067 0.000 1.141 64 T CA 1.503 63.632 62.100 0.049 0.000 1.176 64 T CB -0.735 68.155 68.868 0.037 0.000 0.863 64 T HN 0.123 nan 8.240 nan 0.000 0.424 65 L N 0.368 121.632 121.223 0.067 0.000 2.013 65 L HA -0.167 4.170 4.340 -0.005 0.000 0.212 65 L C 2.837 179.779 176.870 0.121 0.000 1.073 65 L CA 1.733 56.627 54.840 0.089 0.000 0.753 65 L CB -0.600 41.509 42.059 0.084 0.000 0.890 65 L HN 0.176 nan 8.230 nan 0.000 0.432 66 R N -0.304 120.260 120.500 0.106 0.000 2.091 66 R HA -0.201 4.136 4.340 -0.005 0.000 0.238 66 R C 2.622 179.019 176.300 0.163 0.000 1.136 66 R CA 1.774 57.947 56.100 0.121 0.000 0.959 66 R CB -0.231 30.115 30.300 0.076 0.000 0.856 66 R HN 0.330 nan 8.270 nan 0.000 0.437 67 S N 0.140 115.923 115.700 0.138 0.000 2.387 67 S HA -0.104 4.363 4.470 -0.005 0.000 0.226 67 S C 1.502 176.231 174.600 0.215 0.000 1.026 67 S CA 1.101 59.407 58.200 0.176 0.000 0.972 67 S CB -0.045 63.226 63.200 0.118 0.000 0.814 67 S HN 0.439 nan 8.310 nan 0.000 0.477 68 E N 1.227 121.526 120.200 0.165 0.000 2.077 68 E HA -0.076 4.271 4.350 -0.005 0.000 0.193 68 E C 2.485 179.212 176.600 0.210 0.000 0.989 68 E CA 1.077 57.564 56.400 0.145 0.000 0.800 68 E CB -0.404 29.349 29.700 0.088 0.000 0.746 68 E HN 0.652 nan 8.360 nan 0.000 0.452 69 A N 1.663 124.653 122.820 0.284 0.000 1.858 69 A HA -0.197 4.119 4.320 -0.005 0.000 0.216 69 A C 2.045 179.912 177.584 0.471 0.000 1.190 69 A CA 1.315 53.627 52.037 0.459 0.000 0.617 69 A CB -0.909 18.338 19.000 0.411 0.000 0.827 69 A HN 0.328 nan 8.150 nan 0.000 0.443 70 F N 0.845 120.935 119.950 0.232 0.000 2.154 70 F HA -0.186 4.337 4.527 -0.006 0.000 0.301 70 F C 2.045 177.981 175.800 0.226 0.000 1.087 70 F CA 2.250 60.360 58.000 0.184 0.000 1.274 70 F CB -0.229 38.834 39.000 0.105 0.000 1.009 70 F HN 0.315 nan 8.300 nan 0.000 0.485 71 E N -0.920 119.344 120.200 0.106 0.000 2.046 71 E HA -0.201 4.145 4.350 -0.005 0.000 0.190 71 E C 2.017 178.664 176.600 0.078 0.000 0.982 71 E CA 1.456 57.882 56.400 0.043 0.000 0.800 71 E CB -0.640 29.143 29.700 0.140 0.000 0.756 71 E HN 0.554 nan 8.360 nan 0.000 0.449 72 Y N -0.947 119.285 120.300 -0.113 0.000 2.163 72 Y HA -0.202 4.346 4.550 -0.003 0.000 0.288 72 Y C 1.353 176.981 175.900 -0.453 0.000 1.136 72 Y CA 1.661 59.561 58.100 -0.333 0.000 1.147 72 Y CB -0.110 38.042 38.460 -0.513 0.000 0.987 72 Y HN 0.146 nan 8.280 nan 0.000 0.509 73 Y N -2.343 117.906 120.300 -0.086 0.000 2.507 73 Y HA 0.174 4.721 4.550 -0.006 0.000 0.263 73 Y C 0.471 176.250 175.900 -0.201 0.000 1.093 73 Y CA 0.625 58.590 58.100 -0.224 0.000 1.285 73 Y CB -0.334 37.956 38.460 -0.284 0.000 1.115 73 Y HN 0.123 nan 8.280 nan 0.000 0.533 74 H N 0.362 119.260 119.070 -0.287 0.000 2.819 74 H HA -0.154 4.398 4.556 -0.006 0.000 0.323 74 H C -0.194 175.071 175.328 -0.105 0.000 1.243 74 H CA 0.666 56.448 56.048 -0.443 0.000 1.163 74 H CB -1.086 28.539 29.762 -0.229 0.000 1.493 74 H HN 0.234 nan 8.280 nan 0.000 0.434 75 T N -0.183 114.448 114.554 0.130 0.000 2.923 75 T HA 0.461 4.808 4.350 -0.005 0.000 0.311 75 T C 0.505 175.365 174.700 0.267 0.000 1.183 75 T CA -0.775 61.405 62.100 0.135 0.000 1.020 75 T CB 1.622 70.311 68.868 -0.297 0.000 1.165 75 T HN 0.246 nan 8.240 nan 0.000 0.482 76 L N 1.487 122.829 121.223 0.198 0.000 2.616 76 L HA 0.337 4.674 4.340 -0.005 0.000 0.229 76 L C 0.752 177.674 176.870 0.087 0.000 1.110 76 L CA -0.119 54.797 54.840 0.127 0.000 0.884 76 L CB 0.309 42.407 42.059 0.065 0.000 1.115 76 L HN 0.621 nan 8.230 nan 0.000 0.481 77 D N 1.447 121.901 120.400 0.091 0.000 2.389 77 D HA -0.074 4.563 4.640 -0.005 0.000 0.263 77 D C 0.959 177.322 176.300 0.106 0.000 1.255 77 D CA 0.497 54.558 54.000 0.101 0.000 0.914 77 D CB 1.152 42.038 40.800 0.145 0.000 1.116 77 D HN 0.200 nan 8.370 nan 0.000 0.502 78 E N 1.127 121.373 120.200 0.076 0.000 2.204 78 E HA -0.162 4.185 4.350 -0.005 0.000 0.195 78 E C 1.811 178.448 176.600 0.062 0.000 0.990 78 E CA 0.997 57.436 56.400 0.064 0.000 0.821 78 E CB 0.239 29.964 29.700 0.043 0.000 0.750 78 E HN 0.511 nan 8.360 nan 0.000 0.477 79 S N -0.281 115.454 115.700 0.058 0.000 2.489 79 S HA -0.083 4.384 4.470 -0.005 0.000 0.228 79 S C 1.683 176.292 174.600 0.015 0.000 0.995 79 S CA -0.095 58.120 58.200 0.024 0.000 0.934 79 S CB -0.306 62.897 63.200 0.004 0.000 0.771 79 S HN 0.289 nan 8.310 nan 0.000 0.522 80 F N 2.174 122.066 119.950 -0.097 0.000 2.043 80 F HA -0.130 4.394 4.527 -0.006 0.000 0.297 80 F C 1.980 177.669 175.800 -0.185 0.000 1.121 80 F CA 1.503 59.400 58.000 -0.172 0.000 1.199 80 F CB -0.585 38.281 39.000 -0.222 0.000 0.968 80 F HN 0.212 nan 8.300 nan 0.000 0.478 81 L N 0.888 122.159 121.223 0.079 0.000 1.990 81 L HA -0.153 4.184 4.340 -0.005 0.000 0.213 81 L C 2.725 179.518 176.870 -0.127 0.000 1.072 81 L CA 2.295 57.119 54.840 -0.026 0.000 0.755 81 L CB -1.762 40.312 42.059 0.025 0.000 0.889 81 L HN 0.321 nan 8.230 nan 0.000 0.432 82 G N -1.414 107.328 108.800 -0.098 0.000 2.450 82 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.220 82 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.220 82 G C 1.743 176.542 174.900 -0.168 0.000 1.130 82 G CA 0.720 45.751 45.100 -0.116 0.000 0.760 82 G HN 0.396 nan 8.290 nan 0.000 0.557 83 R N -1.312 119.055 120.500 -0.221 0.000 2.148 83 R HA 0.011 4.348 4.340 -0.005 0.000 0.223 83 R C 2.212 178.336 176.300 -0.292 0.000 1.088 83 R CA 0.919 56.866 56.100 -0.254 0.000 0.985 83 R CB -0.361 29.770 30.300 -0.281 0.000 0.880 83 R HN 0.493 nan 8.270 nan 0.000 0.451 84 Y N 1.365 121.327 120.300 -0.563 0.000 2.153 84 Y HA -0.110 4.436 4.550 -0.006 0.000 0.289 84 Y C 2.141 177.818 175.900 -0.371 0.000 1.119 84 Y CA 1.163 58.939 58.100 -0.540 0.000 1.116 84 Y CB -0.264 37.783 38.460 -0.689 0.000 1.004 84 Y HN -0.185 nan 8.280 nan 0.000 0.501 85 M N 0.052 119.292 119.600 -0.599 0.000 2.089 85 M HA -0.266 4.210 4.480 -0.005 0.000 0.257 85 M C 2.578 178.667 176.300 -0.352 0.000 1.071 85 M CA 2.024 56.981 55.300 -0.571 0.000 1.096 85 M CB -1.851 30.523 32.600 -0.376 0.000 1.330 85 M HN 0.408 nan 8.290 nan 0.000 0.403 86 S N -0.083 115.474 115.700 -0.238 0.000 2.353 86 S HA -0.123 4.343 4.470 -0.005 0.000 0.222 86 S C 2.008 176.561 174.600 -0.078 0.000 1.035 86 S CA 1.817 59.939 58.200 -0.129 0.000 1.025 86 S CB -0.243 62.891 63.200 -0.109 0.000 0.902 86 S HN 0.524 nan 8.310 nan 0.000 0.440 87 A N 1.323 124.056 122.820 -0.144 0.000 1.877 87 A HA -0.010 4.307 4.320 -0.005 0.000 0.216 87 A C 2.162 179.627 177.584 -0.200 0.000 1.186 87 A CA 1.696 53.647 52.037 -0.143 0.000 0.620 87 A CB -1.028 17.881 19.000 -0.151 0.000 0.822 87 A HN 0.566 nan 8.150 nan 0.000 0.443 88 L N 0.712 121.756 121.223 -0.299 0.000 2.079 88 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 88 L C 1.927 178.628 176.870 -0.282 0.000 1.081 88 L CA 2.550 57.187 54.840 -0.338 0.000 0.752 88 L CB -1.001 40.723 42.059 -0.558 0.000 0.896 88 L HN 0.497 nan 8.230 nan 0.000 0.433 89 N N -1.399 117.145 118.700 -0.261 0.000 2.205 89 N HA -0.223 4.514 4.740 -0.005 0.000 0.186 89 N C 1.885 177.202 175.510 -0.322 0.000 1.015 89 N CA 1.641 54.532 53.050 -0.266 0.000 0.862 89 N CB -0.106 38.217 38.487 -0.273 0.000 0.986 89 N HN 0.576 nan 8.380 nan 0.000 0.429 90 H N -1.823 117.087 119.070 -0.267 0.000 2.431 90 H HA 0.054 4.607 4.556 -0.005 0.000 0.295 90 H C 1.764 176.755 175.328 -0.562 0.000 1.038 90 H CA 1.731 57.595 56.048 -0.307 0.000 1.360 90 H CB -0.222 29.384 29.762 -0.261 0.000 1.433 90 H HN 0.440 nan 8.280 nan 0.000 0.536 91 T N -0.046 114.146 114.554 -0.603 0.000 3.023 91 T HA -0.080 4.267 4.350 -0.005 0.000 0.266 91 T C 1.756 176.217 174.700 -0.399 0.000 1.093 91 T CA 0.628 62.107 62.100 -1.034 0.000 1.129 91 T CB -0.121 68.205 68.868 -0.903 0.000 0.899 91 T HN 0.432 nan 8.240 nan 0.000 0.491 92 K N 1.147 121.417 120.400 -0.216 0.000 2.555 92 K HA 0.050 4.366 4.320 -0.005 0.000 0.193 92 K C 1.674 178.273 176.600 -0.002 0.000 1.032 92 K CA 0.689 56.950 56.287 -0.043 0.000 1.004 92 K CB -0.078 32.382 32.500 -0.066 0.000 0.804 92 K HN 0.273 nan 8.250 nan 0.000 0.496 93 K N -0.272 120.078 120.400 -0.083 0.000 2.358 93 K HA 0.094 4.411 4.320 -0.005 0.000 0.197 93 K C -0.191 176.475 176.600 0.109 0.000 1.025 93 K CA -0.427 55.861 56.287 0.003 0.000 1.104 93 K CB 0.245 32.736 32.500 -0.015 0.000 0.855 93 K HN 0.056 nan 8.250 nan 0.000 0.531 94 W N 2.331 123.573 121.300 -0.096 0.000 1.992 94 W HA 0.185 4.842 4.660 -0.004 0.000 0.360 94 W C 0.499 176.729 176.519 -0.482 0.000 1.369 94 W CA -0.699 56.447 57.345 -0.333 0.000 1.403 94 W CB 0.223 29.373 29.460 -0.517 0.000 1.215 94 W HN -0.289 nan 8.180 nan 0.000 0.643 95 K N 1.588 121.784 120.400 -0.339 0.000 2.244 95 K HA 0.364 4.681 4.320 -0.005 0.000 0.260 95 K C -1.154 175.104 176.600 -0.570 0.000 0.951 95 K CA -0.865 55.234 56.287 -0.314 0.000 0.826 95 K CB 0.975 33.407 32.500 -0.113 0.000 1.108 95 K HN 0.169 nan 8.250 nan 0.000 0.433 96 F N 4.100 124.104 119.950 0.091 0.000 2.334 96 F HA 0.225 4.749 4.527 -0.005 0.000 0.343 96 F C -1.701 174.126 175.800 0.045 0.000 1.136 96 F CA -2.063 55.978 58.000 0.069 0.000 1.237 96 F CB 0.675 39.724 39.000 0.083 0.000 1.525 96 F HN 0.185 nan 8.300 nan 0.000 0.528 97 P HA 0.053 nan 4.420 nan 0.000 0.275 97 P C -0.607 176.748 177.300 0.093 0.000 1.227 97 P CA -0.359 62.796 63.100 0.090 0.000 0.781 97 P CB 1.027 32.758 31.700 0.053 0.000 0.906 98 Q N 1.402 121.249 119.800 0.078 0.000 2.293 98 Q HA 0.287 4.624 4.340 -0.005 0.000 0.263 98 Q C -0.365 175.675 176.000 0.067 0.000 1.002 98 Q CA -0.119 55.722 55.803 0.064 0.000 0.910 98 Q CB 0.920 29.687 28.738 0.049 0.000 1.185 98 Q HN 0.246 nan 8.270 nan 0.000 0.401 99 V N 0.575 120.531 119.914 0.071 0.000 2.588 99 V HA 0.424 4.541 4.120 -0.005 0.000 0.304 99 V C 0.898 177.063 176.094 0.118 0.000 1.042 99 V CA -0.385 61.970 62.300 0.092 0.000 0.877 99 V CB 1.788 33.665 31.823 0.090 0.000 0.996 99 V HN 0.986 nan 8.190 nan 0.000 0.425 100 G N 3.205 112.109 108.800 0.173 0.000 2.416 100 G HA2 0.020 3.977 3.960 -0.005 0.000 0.301 100 G HA3 0.020 3.977 3.960 -0.005 0.000 0.301 100 G C 1.229 176.183 174.900 0.090 0.000 0.985 100 G CA 1.068 46.318 45.100 0.250 0.000 0.934 100 G HN 2.442 nan 8.290 nan 0.000 0.513 101 G N -2.501 106.334 108.800 0.059 0.000 2.159 101 G HA2 -0.194 3.762 3.960 -0.005 0.000 0.256 101 G HA3 -0.194 3.762 3.960 -0.005 0.000 0.256 101 G C 0.276 175.167 174.900 -0.015 0.000 0.977 101 G CA 0.677 45.782 45.100 0.008 0.000 0.652 101 G HN 1.305 nan 8.290 nan 0.000 0.531 102 L N 0.010 121.234 121.223 0.002 0.000 2.319 102 L HA 0.643 4.979 4.340 -0.005 0.000 0.267 102 L C 0.418 177.293 176.870 0.007 0.000 1.011 102 L CA -1.034 53.795 54.840 -0.018 0.000 0.818 102 L CB 2.065 44.105 42.059 -0.031 0.000 1.316 102 L HN 0.019 nan 8.230 nan 0.000 0.432 103 T N 0.903 115.458 114.554 0.002 0.000 2.737 103 T HA 0.238 4.585 4.350 -0.005 0.000 0.296 103 T C 0.009 174.756 174.700 0.079 0.000 0.922 103 T CA 0.105 62.236 62.100 0.051 0.000 1.079 103 T CB 0.882 69.772 68.868 0.037 0.000 0.892 103 T HN 0.546 nan 8.240 nan 0.000 0.514 104 S N 2.882 118.646 115.700 0.107 0.000 2.786 104 S HA 0.807 5.274 4.470 -0.005 0.000 0.307 104 S C -0.689 173.989 174.600 0.130 0.000 1.121 104 S CA -0.882 57.368 58.200 0.083 0.000 0.975 104 S CB 0.567 63.790 63.200 0.039 0.000 1.220 104 S HN 0.573 nan 8.310 nan 0.000 0.550 105 I N 1.705 122.282 120.570 0.010 0.000 2.498 105 I HA 0.425 4.592 4.170 -0.005 0.000 0.290 105 I C -0.285 175.703 176.117 -0.215 0.000 1.032 105 I CA -0.850 60.363 61.300 -0.146 0.000 1.073 105 I CB 1.929 39.813 38.000 -0.192 0.000 1.251 105 I HN 0.537 nan 8.210 nan 0.000 0.426 106 K N 4.862 125.101 120.400 -0.268 0.000 2.368 106 K HA 0.049 4.366 4.320 -0.005 0.000 0.282 106 K C -0.594 175.850 176.600 -0.260 0.000 1.035 106 K CA -0.365 55.806 56.287 -0.194 0.000 0.973 106 K CB 0.806 33.220 32.500 -0.144 0.000 0.957 106 K HN 0.581 nan 8.250 nan 0.000 0.474 107 W N 3.619 124.755 121.300 -0.273 0.000 2.385 107 W HA 0.116 4.774 4.660 -0.005 0.000 0.336 107 W C -0.672 175.668 176.519 -0.298 0.000 1.351 107 W CA 0.988 58.181 57.345 -0.254 0.000 1.295 107 W CB 0.132 29.516 29.460 -0.127 0.000 1.239 107 W HN 0.626 nan 8.180 nan 0.000 0.565 108 A N 5.095 127.043 122.820 -1.454 0.000 2.599 108 A HA 0.333 4.650 4.320 -0.005 0.000 0.294 108 A C -0.195 176.538 177.584 -1.419 0.000 1.055 108 A CA -0.294 50.945 52.037 -1.330 0.000 0.683 108 A CB 0.829 19.383 19.000 -0.744 0.000 1.278 108 A HN 0.620 nan 8.150 nan 0.000 0.412 109 D N 1.104 120.968 120.400 -0.892 0.000 2.737 109 D HA -0.182 4.455 4.640 -0.005 0.000 0.233 109 D C 0.266 176.336 176.300 -0.385 0.000 1.155 109 D CA 1.898 55.660 54.000 -0.397 0.000 0.667 109 D CB -0.753 40.020 40.800 -0.045 0.000 1.060 109 D HN 0.785 nan 8.370 nan 0.000 0.427 110 N N -0.777 117.581 118.700 -0.569 0.000 2.741 110 N HA -0.235 4.501 4.740 -0.005 0.000 0.250 110 N C 0.404 175.888 175.510 -0.043 0.000 1.115 110 N CA 1.204 54.230 53.050 -0.039 0.000 0.724 110 N CB -1.487 37.106 38.487 0.175 0.000 1.090 110 N HN 0.664 nan 8.380 nan 0.000 0.558 111 N N -0.547 117.843 118.700 -0.518 0.000 2.362 111 N HA 0.027 4.764 4.740 -0.005 0.000 0.204 111 N C 1.527 176.838 175.510 -0.331 0.000 1.166 111 N CA 0.438 53.177 53.050 -0.517 0.000 0.831 111 N CB -1.124 36.673 38.487 -1.150 0.000 1.008 111 N HN 0.530 nan 8.380 nan 0.000 0.472 112 C N -1.128 118.191 119.300 0.030 0.000 2.422 112 C HA -0.023 4.434 4.460 -0.005 0.000 0.279 112 C C 2.468 177.487 174.990 0.049 0.000 1.305 112 C CA 0.356 59.465 59.018 0.151 0.000 1.757 112 C CB -1.833 26.124 27.740 0.362 0.000 1.962 112 C HN 0.546 nan 8.230 nan 0.000 0.499 113 Y N 1.075 121.359 120.300 -0.027 0.000 2.395 113 Y HA 0.271 4.818 4.550 -0.005 0.000 0.293 113 Y C 2.044 177.812 175.900 -0.220 0.000 1.123 113 Y CA 0.662 58.578 58.100 -0.307 0.000 1.227 113 Y CB -0.890 37.445 38.460 -0.209 0.000 1.012 113 Y HN 0.215 nan 8.280 nan 0.000 0.552 114 L N -0.187 120.483 121.223 -0.922 0.000 2.156 114 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 114 L C 2.863 179.565 176.870 -0.280 0.000 1.095 114 L CA 1.370 55.822 54.840 -0.646 0.000 0.770 114 L CB -0.522 41.189 42.059 -0.580 0.000 0.914 114 L HN 0.399 nan 8.230 nan 0.000 0.439 115 S N -0.959 114.598 115.700 -0.238 0.000 2.355 115 S HA -0.172 4.295 4.470 -0.005 0.000 0.222 115 S C 2.194 176.716 174.600 -0.130 0.000 1.031 115 S CA 1.764 59.886 58.200 -0.130 0.000 0.993 115 S CB -0.058 63.076 63.200 -0.110 0.000 0.859 115 S HN 0.415 nan 8.310 nan 0.000 0.453 116 S N 0.598 116.221 115.700 -0.128 0.000 2.402 116 S HA -0.022 4.444 4.470 -0.005 0.000 0.229 116 S C 1.792 176.323 174.600 -0.114 0.000 1.021 116 S CA 1.101 59.251 58.200 -0.083 0.000 0.974 116 S CB -0.259 62.928 63.200 -0.022 0.000 0.800 116 S HN 0.404 nan 8.310 nan 0.000 0.484 117 V N 1.467 121.305 119.914 -0.126 0.000 2.453 117 V HA -0.041 4.076 4.120 -0.005 0.000 0.247 117 V C 2.109 178.151 176.094 -0.086 0.000 1.048 117 V CA 1.218 63.464 62.300 -0.091 0.000 1.049 117 V CB -0.436 31.335 31.823 -0.087 0.000 0.672 117 V HN 0.407 nan 8.190 nan 0.000 0.457 118 L N -0.591 120.592 121.223 -0.067 0.000 2.109 118 L HA -0.020 4.316 4.340 -0.005 0.000 0.207 118 L C 2.090 178.923 176.870 -0.061 0.000 1.086 118 L CA 1.759 56.620 54.840 0.035 0.000 0.760 118 L CB -0.340 41.782 42.059 0.104 0.000 0.910 118 L HN 0.173 nan 8.230 nan 0.000 0.437 119 L N -0.450 120.640 121.223 -0.221 0.000 2.072 119 L HA -0.079 4.258 4.340 -0.005 0.000 0.205 119 L C 2.718 179.339 176.870 -0.415 0.000 1.079 119 L CA 1.080 55.685 54.840 -0.392 0.000 0.752 119 L CB -0.893 40.695 42.059 -0.786 0.000 0.906 119 L HN 0.354 nan 8.230 nan 0.000 0.436 120 A N 0.076 122.641 122.820 -0.425 0.000 1.877 120 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 120 A C 2.240 179.558 177.584 -0.443 0.000 1.186 120 A CA 1.457 53.223 52.037 -0.452 0.000 0.620 120 A CB -0.803 17.825 19.000 -0.619 0.000 0.822 120 A HN 0.349 nan 8.150 nan 0.000 0.443 121 L N -0.796 120.250 121.223 -0.294 0.000 2.191 121 L HA -0.229 4.107 4.340 -0.005 0.000 0.212 121 L C 2.634 179.469 176.870 -0.059 0.000 1.103 121 L CA 1.227 55.941 54.840 -0.211 0.000 0.769 121 L CB -0.356 41.661 42.059 -0.069 0.000 0.908 121 L HN 0.509 nan 8.230 nan 0.000 0.438 122 Q N -0.774 119.007 119.800 -0.033 0.000 2.435 122 Q HA -0.148 4.189 4.340 -0.005 0.000 0.207 122 Q C 1.433 177.386 176.000 -0.078 0.000 0.956 122 Q CA 0.723 56.525 55.803 -0.002 0.000 0.917 122 Q CB 0.219 28.925 28.738 -0.054 0.000 0.997 122 Q HN 0.578 nan 8.270 nan 0.000 0.497 123 Q N -0.549 119.166 119.800 -0.142 0.000 2.217 123 Q HA 0.229 4.565 4.340 -0.005 0.000 0.217 123 Q C -0.471 175.423 176.000 -0.176 0.000 0.844 123 Q CA -0.115 55.600 55.803 -0.146 0.000 0.957 123 Q CB 0.988 29.638 28.738 -0.147 0.000 1.127 123 Q HN 0.210 nan 8.270 nan 0.000 0.503 124 L N 1.194 122.275 121.223 -0.237 0.000 2.309 124 L HA 0.346 4.683 4.340 -0.005 0.000 0.282 124 L C -0.135 176.656 176.870 -0.131 0.000 1.036 124 L CA -0.555 54.101 54.840 -0.308 0.000 0.806 124 L CB 1.543 43.188 42.059 -0.691 0.000 1.220 124 L HN -0.012 nan 8.230 nan 0.000 0.429 125 E N 2.947 123.125 120.200 -0.036 0.000 1.865 125 E HA 0.233 4.579 4.350 -0.005 0.000 0.269 125 E C -0.787 175.836 176.600 0.038 0.000 1.177 125 E CA -0.190 56.223 56.400 0.021 0.000 0.932 125 E CB 0.674 30.404 29.700 0.050 0.000 1.066 125 E HN 0.374 nan 8.360 nan 0.000 0.405 126 V N 0.746 120.645 119.914 -0.025 0.000 2.709 126 V HA 0.547 4.664 4.120 -0.005 0.000 0.308 126 V C -0.666 175.339 176.094 -0.148 0.000 1.062 126 V CA -1.169 61.053 62.300 -0.130 0.000 0.901 126 V CB 1.758 33.370 31.823 -0.353 0.000 1.003 126 V HN 0.430 nan 8.190 nan 0.000 0.425 127 K N 3.458 123.763 120.400 -0.159 0.000 2.156 127 K HA 0.709 5.026 4.320 -0.005 0.000 0.254 127 K C -1.455 174.990 176.600 -0.258 0.000 0.950 127 K CA -0.541 55.685 56.287 -0.102 0.000 0.849 127 K CB 2.017 34.522 32.500 0.009 0.000 1.100 127 K HN 0.520 nan 8.250 nan 0.000 0.434 128 F N 1.273 121.249 119.950 0.042 0.000 2.399 128 F HA 0.242 4.766 4.527 -0.005 0.000 0.328 128 F C 1.447 177.224 175.800 -0.038 0.000 1.084 128 F CA -0.721 57.271 58.000 -0.014 0.000 1.053 128 F CB 1.146 40.118 39.000 -0.048 0.000 1.209 128 F HN 0.590 nan 8.300 nan 0.000 0.502 129 N N 1.076 119.871 118.700 0.160 0.000 2.376 129 N HA 0.037 4.774 4.740 -0.005 0.000 0.177 129 N C 0.169 175.591 175.510 -0.146 0.000 1.024 129 N CA 0.406 53.504 53.050 0.080 0.000 0.893 129 N CB -0.004 38.587 38.487 0.172 0.000 0.980 129 N HN 0.514 nan 8.380 nan 0.000 0.439 130 A N 1.719 124.323 122.820 -0.359 0.000 2.310 130 A HA 0.372 4.689 4.320 -0.005 0.000 0.300 130 A C -1.433 175.794 177.584 -0.594 0.000 1.269 130 A CA -1.231 50.276 52.037 -0.883 0.000 0.909 130 A CB 0.646 19.157 19.000 -0.815 0.000 1.144 130 A HN -0.048 nan 8.150 nan 0.000 0.540 131 P HA -0.297 nan 4.420 nan 0.000 0.218 131 P C 1.762 178.624 177.300 -0.729 0.000 1.154 131 P CA 2.533 65.351 63.100 -0.469 0.000 0.872 131 P CB 0.236 31.743 31.700 -0.321 0.000 0.790 132 A N -0.842 121.221 122.820 -1.263 0.000 1.865 132 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 132 A C 2.304 179.636 177.584 -0.420 0.000 1.191 132 A CA 1.571 52.923 52.037 -1.142 0.000 0.623 132 A CB -1.622 16.765 19.000 -1.023 0.000 0.826 132 A HN 0.112 nan 8.150 nan 0.000 0.444 133 L N -1.237 119.750 121.223 -0.393 0.000 1.989 133 L HA -0.270 4.066 4.340 -0.005 0.000 0.211 133 L C 2.954 179.739 176.870 -0.142 0.000 1.071 133 L CA 2.051 56.685 54.840 -0.343 0.000 0.749 133 L CB -0.468 41.166 42.059 -0.708 0.000 0.890 133 L HN 0.511 nan 8.230 nan 0.000 0.431 134 Q N 0.030 119.808 119.800 -0.036 0.000 2.170 134 Q HA -0.216 4.121 4.340 -0.005 0.000 0.203 134 Q C 1.964 178.027 176.000 0.104 0.000 0.976 134 Q CA 1.617 57.529 55.803 0.183 0.000 0.858 134 Q CB 0.068 28.887 28.738 0.136 0.000 0.907 134 Q HN 0.438 nan 8.270 nan 0.000 0.433 135 E N -0.936 119.259 120.200 -0.008 0.000 2.076 135 E HA -0.080 4.267 4.350 -0.005 0.000 0.190 135 E C 1.868 178.483 176.600 0.024 0.000 0.979 135 E CA 0.709 57.107 56.400 -0.004 0.000 0.807 135 E CB -0.133 29.570 29.700 0.004 0.000 0.761 135 E HN 0.456 nan 8.360 nan 0.000 0.454 136 A N 0.993 123.840 122.820 0.046 0.000 1.933 136 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 136 A C 2.035 179.526 177.584 -0.156 0.000 1.175 136 A CA 1.291 53.384 52.037 0.093 0.000 0.628 136 A CB -0.650 18.534 19.000 0.307 0.000 0.814 136 A HN 0.372 nan 8.150 nan 0.000 0.444 137 Y N -1.161 118.822 120.300 -0.528 0.000 2.163 137 Y HA -0.218 4.328 4.550 -0.005 0.000 0.288 137 Y C 2.149 177.788 175.900 -0.436 0.000 1.136 137 Y CA 1.482 58.961 58.100 -1.035 0.000 1.147 137 Y CB -1.004 37.090 38.460 -0.611 0.000 0.987 137 Y HN 0.411 nan 8.280 nan 0.000 0.509 138 Y N 1.207 121.248 120.300 -0.432 0.000 2.114 138 Y HA -0.255 4.292 4.550 -0.004 0.000 0.282 138 Y C 2.593 178.304 175.900 -0.316 0.000 1.165 138 Y CA 2.298 60.152 58.100 -0.410 0.000 1.148 138 Y CB -0.492 37.829 38.460 -0.232 0.000 0.972 138 Y HN 0.067 nan 8.280 nan 0.000 0.504 139 R N -0.466 120.070 120.500 0.061 0.000 2.096 139 R HA -0.131 4.205 4.340 -0.005 0.000 0.235 139 R C 2.508 178.737 176.300 -0.119 0.000 1.127 139 R CA 1.055 57.159 56.100 0.006 0.000 0.968 139 R CB -0.540 29.761 30.300 0.002 0.000 0.861 139 R HN 0.434 nan 8.270 nan 0.000 0.440 140 A N 0.924 123.616 122.820 -0.213 0.000 1.877 140 A HA -0.169 4.148 4.320 -0.005 0.000 0.216 140 A C 2.041 179.497 177.584 -0.214 0.000 1.186 140 A CA 1.220 53.126 52.037 -0.219 0.000 0.620 140 A CB -0.385 18.454 19.000 -0.268 0.000 0.822 140 A HN 0.185 nan 8.150 nan 0.000 0.443 141 R N -0.699 119.603 120.500 -0.330 0.000 2.170 141 R HA -0.109 4.228 4.340 -0.005 0.000 0.242 141 R C 1.748 177.895 176.300 -0.255 0.000 1.145 141 R CA 1.117 57.009 56.100 -0.346 0.000 0.984 141 R CB -0.285 29.661 30.300 -0.590 0.000 0.869 141 R HN 0.497 nan 8.270 nan 0.000 0.455 142 A N -1.159 121.535 122.820 -0.210 0.000 2.345 142 A HA 0.335 4.652 4.320 -0.005 0.000 0.225 142 A C 1.200 178.739 177.584 -0.074 0.000 1.243 142 A CA 0.572 52.531 52.037 -0.129 0.000 0.875 142 A CB 0.294 19.249 19.000 -0.075 0.000 0.929 142 A HN 0.420 nan 8.150 nan 0.000 0.502 143 G N -0.397 108.356 108.800 -0.078 0.000 2.238 143 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.217 143 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.217 143 G C -0.009 174.851 174.900 -0.066 0.000 0.996 143 G CA 0.214 45.295 45.100 -0.033 0.000 0.632 143 G HN 0.605 nan 8.290 nan 0.000 0.503 144 D N 0.774 121.104 120.400 -0.116 0.000 2.485 144 D HA 0.725 5.361 4.640 -0.005 0.000 0.229 144 D C 0.868 176.997 176.300 -0.285 0.000 1.101 144 D CA 0.335 54.237 54.000 -0.163 0.000 0.906 144 D CB 0.487 41.246 40.800 -0.068 0.000 1.019 144 D HN 0.546 nan 8.370 nan 0.000 0.516 145 A N 2.791 125.217 122.820 -0.656 0.000 2.469 145 A HA 0.510 4.827 4.320 -0.005 0.000 0.245 145 A C 1.917 179.177 177.584 -0.540 0.000 1.221 145 A CA 0.561 52.251 52.037 -0.578 0.000 0.946 145 A CB 0.146 18.840 19.000 -0.510 0.000 1.049 145 A HN 0.513 nan 8.150 nan 0.000 0.529 146 A N 1.445 123.910 122.820 -0.592 0.000 1.884 146 A HA -0.292 4.025 4.320 -0.005 0.000 0.219 146 A C 1.853 179.426 177.584 -0.017 0.000 1.197 146 A CA 2.260 54.233 52.037 -0.108 0.000 0.637 146 A CB -0.845 18.172 19.000 0.029 0.000 0.827 146 A HN 0.616 nan 8.150 nan 0.000 0.450 147 N N -1.662 117.056 118.700 0.031 0.000 2.043 147 N HA -0.172 4.564 4.740 -0.005 0.000 0.193 147 N C 1.468 177.098 175.510 0.200 0.000 1.037 147 N CA 1.809 54.957 53.050 0.163 0.000 0.851 147 N CB -0.308 38.298 38.487 0.199 0.000 1.027 147 N HN 0.446 nan 8.380 nan 0.000 0.422 148 F N 1.352 121.291 119.950 -0.018 0.000 2.095 148 F HA -0.251 4.273 4.527 -0.006 0.000 0.298 148 F C 2.223 178.011 175.800 -0.019 0.000 1.104 148 F CA 0.958 58.939 58.000 -0.033 0.000 1.232 148 F CB -0.812 38.167 39.000 -0.035 0.000 0.987 148 F HN 0.150 nan 8.300 nan 0.000 0.475 149 C N 0.349 119.653 119.300 0.006 0.000 2.413 149 C HA -0.174 4.283 4.460 -0.005 0.000 0.276 149 C C 3.153 178.090 174.990 -0.088 0.000 1.236 149 C CA 1.334 60.324 59.018 -0.047 0.000 1.735 149 C CB -1.903 25.940 27.740 0.172 0.000 2.031 149 C HN 0.605 nan 8.230 nan 0.000 0.474 150 A N -0.346 122.453 122.820 -0.036 0.000 2.015 150 A HA -0.047 4.269 4.320 -0.005 0.000 0.219 150 A C 2.122 179.710 177.584 0.007 0.000 1.163 150 A CA 1.254 53.282 52.037 -0.015 0.000 0.646 150 A CB -0.503 18.512 19.000 0.024 0.000 0.806 150 A HN 0.650 nan 8.150 nan 0.000 0.448 151 L N -0.811 120.374 121.223 -0.064 0.000 2.109 151 L HA -0.084 4.253 4.340 -0.005 0.000 0.207 151 L C 2.384 179.179 176.870 -0.124 0.000 1.086 151 L CA 0.865 55.573 54.840 -0.221 0.000 0.760 151 L CB -0.330 41.636 42.059 -0.155 0.000 0.910 151 L HN 0.372 nan 8.230 nan 0.000 0.437 152 I N -0.269 120.169 120.570 -0.219 0.000 2.208 152 I HA -0.352 3.814 4.170 -0.005 0.000 0.245 152 I C 2.394 178.468 176.117 -0.072 0.000 1.097 152 I CA 1.407 62.593 61.300 -0.189 0.000 1.363 152 I CB -0.214 37.583 38.000 -0.338 0.000 1.051 152 I HN 0.223 nan 8.210 nan 0.000 0.413 153 L N 0.326 121.496 121.223 -0.088 0.000 2.012 153 L HA -0.247 4.090 4.340 -0.005 0.000 0.210 153 L C 2.865 179.652 176.870 -0.139 0.000 1.073 153 L CA 1.476 56.277 54.840 -0.064 0.000 0.748 153 L CB -0.802 41.220 42.059 -0.062 0.000 0.891 153 L HN 0.271 nan 8.230 nan 0.000 0.431 154 A N -0.431 122.229 122.820 -0.267 0.000 1.851 154 A HA -0.254 4.062 4.320 -0.005 0.000 0.216 154 A C 2.016 179.408 177.584 -0.320 0.000 1.195 154 A CA 1.648 53.367 52.037 -0.531 0.000 0.622 154 A CB -1.114 17.206 19.000 -1.133 0.000 0.831 154 A HN 0.385 nan 8.150 nan 0.000 0.444 155 Y N 1.132 121.420 120.300 -0.019 0.000 2.483 155 Y HA -0.123 4.423 4.550 -0.006 0.000 0.291 155 Y C 2.554 178.424 175.900 -0.049 0.000 1.143 155 Y CA 1.372 59.521 58.100 0.083 0.000 1.289 155 Y CB -0.128 38.330 38.460 -0.003 0.000 0.983 155 Y HN 0.446 nan 8.280 nan 0.000 0.556 156 S N -1.690 113.994 115.700 -0.026 0.000 2.593 156 S HA 0.112 4.578 4.470 -0.005 0.000 0.236 156 S C 0.245 174.679 174.600 -0.276 0.000 0.991 156 S CA -0.362 57.654 58.200 -0.308 0.000 0.963 156 S CB -0.429 62.736 63.200 -0.058 0.000 0.865 156 S HN 0.429 nan 8.310 nan 0.000 0.488 157 N N 2.071 120.676 118.700 -0.158 0.000 2.725 157 N HA -0.104 4.633 4.740 -0.005 0.000 0.251 157 N C -1.018 174.450 175.510 -0.069 0.000 1.031 157 N CA 0.926 53.909 53.050 -0.111 0.000 0.720 157 N CB -0.558 37.873 38.487 -0.093 0.000 0.930 157 N HN 0.582 nan 8.380 nan 0.000 0.543 158 K N 0.136 120.507 120.400 -0.048 0.000 2.350 158 K HA 0.565 4.882 4.320 -0.005 0.000 0.241 158 K C 0.204 176.797 176.600 -0.013 0.000 0.994 158 K CA -0.401 55.887 56.287 0.003 0.000 0.839 158 K CB 1.689 34.243 32.500 0.090 0.000 1.244 158 K HN -0.118 nan 8.250 nan 0.000 0.443 159 T N 0.504 115.060 114.554 0.003 0.000 2.863 159 T HA 0.257 4.604 4.350 -0.005 0.000 0.285 159 T C -0.107 174.590 174.700 -0.005 0.000 1.009 159 T CA -0.643 61.438 62.100 -0.032 0.000 0.989 159 T CB 1.797 70.637 68.868 -0.047 0.000 1.004 159 T HN 0.193 nan 8.240 nan 0.000 0.455 160 V N 2.752 122.631 119.914 -0.059 0.000 2.814 160 V HA 0.302 4.419 4.120 -0.005 0.000 0.307 160 V C 1.704 177.776 176.094 -0.037 0.000 1.089 160 V CA 1.880 64.166 62.300 -0.024 0.000 1.212 160 V CB 0.279 31.995 31.823 -0.178 0.000 0.912 160 V HN 1.294 nan 8.190 nan 0.000 0.497 161 G N 3.140 111.965 108.800 0.041 0.000 2.284 161 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.230 161 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.230 161 G C 0.144 175.076 174.900 0.054 0.000 1.021 161 G CA 0.165 45.273 45.100 0.015 0.000 0.619 161 G HN 0.672 nan 8.290 nan 0.000 0.510 162 E N 0.766 121.008 120.200 0.070 0.000 2.316 162 E HA 0.439 4.785 4.350 -0.005 0.000 0.275 162 E C 0.235 176.900 176.600 0.109 0.000 1.029 162 E CA -0.695 55.748 56.400 0.071 0.000 0.871 162 E CB 1.360 31.087 29.700 0.046 0.000 1.022 162 E HN 0.321 nan 8.360 nan 0.000 0.418 163 L N 2.861 124.126 121.223 0.070 0.000 2.461 163 L HA 0.318 4.655 4.340 -0.005 0.000 0.272 163 L C 0.203 176.891 176.870 -0.303 0.000 1.197 163 L CA 0.810 55.666 54.840 0.027 0.000 0.836 163 L CB 0.763 42.875 42.059 0.088 0.000 1.105 163 L HN 0.536 nan 8.230 nan 0.000 0.477 164 G N 2.220 110.464 108.800 -0.926 0.000 2.798 164 G HA2 0.447 4.404 3.960 -0.005 0.000 0.286 164 G HA3 0.447 4.404 3.960 -0.005 0.000 0.286 164 G C -1.857 172.526 174.900 -0.861 0.000 1.389 164 G CA -0.542 43.691 45.100 -1.445 0.000 0.894 164 G HN 0.672 nan 8.290 nan 0.000 0.488 165 D N -0.705 119.418 120.400 -0.461 0.000 2.344 165 D HA 0.420 5.057 4.640 -0.005 0.000 0.239 165 D C 1.250 177.567 176.300 0.029 0.000 1.064 165 D CA -0.618 53.321 54.000 -0.102 0.000 0.829 165 D CB 2.020 42.761 40.800 -0.098 0.000 1.129 165 D HN 0.041 nan 8.370 nan 0.000 0.506 166 V N 4.764 124.698 119.914 0.033 0.000 2.332 166 V HA -0.209 3.908 4.120 -0.005 0.000 0.248 166 V C 2.446 178.597 176.094 0.096 0.000 1.055 166 V CA 1.975 64.280 62.300 0.008 0.000 1.038 166 V CB -0.582 31.138 31.823 -0.172 0.000 0.651 166 V HN 0.673 nan 8.190 nan 0.000 0.450 167 R N 0.069 120.622 120.500 0.089 0.000 2.073 167 R HA -0.158 4.179 4.340 -0.005 0.000 0.229 167 R C 2.262 178.591 176.300 0.047 0.000 1.120 167 R CA 1.784 57.927 56.100 0.072 0.000 0.967 167 R CB -0.235 30.089 30.300 0.040 0.000 0.862 167 R HN 0.622 nan 8.270 nan 0.000 0.436 168 E N -0.196 120.025 120.200 0.036 0.000 2.058 168 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 168 E C 1.924 178.560 176.600 0.061 0.000 0.997 168 E CA 2.078 58.483 56.400 0.008 0.000 0.801 168 E CB -0.168 29.566 29.700 0.056 0.000 0.746 168 E HN 0.401 nan 8.360 nan 0.000 0.450 169 T N 1.431 116.095 114.554 0.184 0.000 2.652 169 T HA -0.189 4.157 4.350 -0.005 0.000 0.267 169 T C 1.853 176.665 174.700 0.187 0.000 1.039 169 T CA 1.322 63.581 62.100 0.264 0.000 1.153 169 T CB -0.124 68.897 68.868 0.256 0.000 0.863 169 T HN 0.101 nan 8.240 nan 0.000 0.428 170 M N 1.310 120.994 119.600 0.141 0.000 2.144 170 M HA -0.102 4.375 4.480 -0.005 0.000 0.260 170 M C 2.477 178.844 176.300 0.113 0.000 1.067 170 M CA 1.483 56.871 55.300 0.146 0.000 1.095 170 M CB -1.801 30.912 32.600 0.188 0.000 1.365 170 M HN 0.284 nan 8.290 nan 0.000 0.406 171 T N -0.703 113.865 114.554 0.023 0.000 2.788 171 T HA -0.148 4.199 4.350 -0.005 0.000 0.268 171 T C 1.665 176.326 174.700 -0.065 0.000 1.044 171 T CA 1.184 63.244 62.100 -0.067 0.000 1.139 171 T CB -0.357 68.396 68.868 -0.193 0.000 0.867 171 T HN 0.395 nan 8.240 nan 0.000 0.454 172 H N 0.669 119.806 119.070 0.112 0.000 2.395 172 H HA 0.179 4.732 4.556 -0.005 0.000 0.299 172 H C 2.358 177.797 175.328 0.185 0.000 1.070 172 H CA 0.735 56.870 56.048 0.146 0.000 1.356 172 H CB -0.327 29.534 29.762 0.163 0.000 1.401 172 H HN 0.297 nan 8.280 nan 0.000 0.524 173 L N 0.387 121.770 121.223 0.268 0.000 2.056 173 L HA -0.125 4.212 4.340 -0.005 0.000 0.207 173 L C 2.182 179.218 176.870 0.278 0.000 1.078 173 L CA 0.912 55.901 54.840 0.248 0.000 0.749 173 L CB -0.393 41.796 42.059 0.217 0.000 0.901 173 L HN 0.180 nan 8.230 nan 0.000 0.433 174 L N -0.656 120.680 121.223 0.189 0.000 2.554 174 L HA -0.067 4.270 4.340 -0.005 0.000 0.226 174 L C 2.377 179.282 176.870 0.059 0.000 1.137 174 L CA 0.211 55.135 54.840 0.139 0.000 0.863 174 L CB -0.312 41.830 42.059 0.139 0.000 0.985 174 L HN 0.316 nan 8.230 nan 0.000 0.451 175 Q N -0.679 119.127 119.800 0.009 0.000 2.369 175 Q HA -0.094 4.243 4.340 -0.005 0.000 0.206 175 Q C 0.942 176.773 176.000 -0.282 0.000 0.963 175 Q CA 0.819 56.534 55.803 -0.146 0.000 0.894 175 Q CB 0.052 28.664 28.738 -0.210 0.000 0.965 175 Q HN 0.651 nan 8.270 nan 0.000 0.475 176 H N -0.935 118.179 119.070 0.074 0.000 2.672 176 H HA 0.425 4.978 4.556 -0.005 0.000 0.277 176 H C 0.154 175.589 175.328 0.179 0.000 1.074 176 H CA 0.044 56.131 56.048 0.065 0.000 1.173 176 H CB 0.674 30.363 29.762 -0.122 0.000 1.558 176 H HN 0.113 nan 8.280 nan 0.000 0.539 177 A N 0.993 123.920 122.820 0.179 0.000 2.269 177 A HA 0.253 4.570 4.320 -0.005 0.000 0.319 177 A C 0.377 177.961 177.584 0.002 0.000 1.110 177 A CA -0.635 51.403 52.037 0.002 0.000 0.847 177 A CB 0.721 19.625 19.000 -0.160 0.000 1.161 177 A HN 0.168 nan 8.150 nan 0.000 0.497 178 N N 0.891 119.570 118.700 -0.035 0.000 2.448 178 N HA 0.251 4.988 4.740 -0.005 0.000 0.250 178 N C -0.355 175.143 175.510 -0.019 0.000 1.136 178 N CA 0.086 53.131 53.050 -0.008 0.000 0.953 178 N CB -0.177 38.309 38.487 -0.003 0.000 1.251 178 N HN 0.522 nan 8.380 nan 0.000 0.502 179 L N 2.895 124.109 121.223 -0.016 0.000 2.965 179 L HA 0.157 4.493 4.340 -0.005 0.000 0.254 179 L C 1.730 178.586 176.870 -0.022 0.000 1.220 179 L CA -0.133 54.690 54.840 -0.029 0.000 1.023 179 L CB 0.085 42.121 42.059 -0.038 0.000 1.355 179 L HN 0.565 nan 8.230 nan 0.000 0.545 180 E N -0.240 119.953 120.200 -0.010 0.000 2.118 180 E HA -0.199 4.148 4.350 -0.005 0.000 0.195 180 E C 1.373 177.968 176.600 -0.007 0.000 0.992 180 E CA 1.759 58.156 56.400 -0.005 0.000 0.804 180 E CB -0.162 29.540 29.700 0.003 0.000 0.741 180 E HN 0.359 nan 8.360 nan 0.000 0.458 181 S N 0.435 116.130 115.700 -0.009 0.000 2.556 181 S HA 0.354 4.821 4.470 -0.005 0.000 0.216 181 S C 0.576 175.166 174.600 -0.017 0.000 0.970 181 S CA -0.035 58.160 58.200 -0.008 0.000 0.912 181 S CB 0.640 63.839 63.200 -0.002 0.000 0.790 181 S HN 0.482 nan 8.310 nan 0.000 0.504 182 A N 2.301 125.101 122.820 -0.032 0.000 2.450 182 A HA 0.540 4.857 4.320 -0.005 0.000 0.255 182 A C 0.252 177.815 177.584 -0.034 0.000 1.096 182 A CA 0.071 52.078 52.037 -0.051 0.000 0.778 182 A CB 0.256 19.203 19.000 -0.089 0.000 1.031 182 A HN 0.303 nan 8.150 nan 0.000 0.494 183 K N 1.363 121.748 120.400 -0.025 0.000 2.542 183 K HA 0.516 4.833 4.320 -0.005 0.000 0.259 183 K C -1.157 175.446 176.600 0.005 0.000 0.932 183 K CA -0.639 55.642 56.287 -0.009 0.000 0.820 183 K CB 1.791 34.291 32.500 -0.000 0.000 1.345 183 K HN 0.898 nan 8.250 nan 0.000 0.432 184 R N 2.637 123.143 120.500 0.010 0.000 2.621 184 R HA 0.495 4.831 4.340 -0.005 0.000 0.284 184 R C -1.867 174.447 176.300 0.024 0.000 0.998 184 R CA -0.619 55.498 56.100 0.029 0.000 0.895 184 R CB 1.977 32.294 30.300 0.028 0.000 1.195 184 R HN 0.273 nan 8.270 nan 0.000 0.450 185 V N 6.184 126.117 119.914 0.032 0.000 2.376 185 V HA 0.378 4.495 4.120 -0.005 0.000 0.287 185 V C -0.234 175.850 176.094 -0.016 0.000 1.015 185 V CA -0.667 61.637 62.300 0.006 0.000 0.834 185 V CB 1.394 33.220 31.823 0.004 0.000 1.001 185 V HN 0.664 nan 8.190 nan 0.000 0.428 186 L N 4.126 125.323 121.223 -0.043 0.000 2.322 186 L HA 0.592 4.929 4.340 -0.005 0.000 0.279 186 L C -0.128 176.627 176.870 -0.191 0.000 1.036 186 L CA -0.339 54.442 54.840 -0.098 0.000 0.807 186 L CB 1.904 43.945 42.059 -0.029 0.000 1.226 186 L HN 0.621 nan 8.230 nan 0.000 0.433 187 N N 1.561 120.012 118.700 -0.415 0.000 2.335 187 N HA 0.668 5.405 4.740 -0.005 0.000 0.304 187 N C -1.678 173.588 175.510 -0.407 0.000 1.135 187 N CA -0.458 52.309 53.050 -0.473 0.000 0.817 187 N CB 2.355 40.424 38.487 -0.697 0.000 1.294 187 N HN 0.283 nan 8.380 nan 0.000 0.497 188 V N 2.644 122.442 119.914 -0.195 0.000 2.808 188 V HA 0.673 4.790 4.120 -0.005 0.000 0.308 188 V C -1.532 174.558 176.094 -0.006 0.000 1.099 188 V CA -0.449 61.807 62.300 -0.074 0.000 0.920 188 V CB 1.769 33.568 31.823 -0.039 0.000 1.014 188 V HN 0.463 nan 8.190 nan 0.000 0.425 189 V N 5.750 125.690 119.914 0.045 0.000 2.680 189 V HA 0.650 4.766 4.120 -0.005 0.000 0.309 189 V C -0.100 176.035 176.094 0.069 0.000 1.052 189 V CA -0.483 61.856 62.300 0.066 0.000 0.908 189 V CB 1.661 33.541 31.823 0.095 0.000 1.001 189 V HN 1.122 nan 8.190 nan 0.000 0.431 190 C N 3.862 123.209 119.300 0.079 0.000 2.719 190 C HA 0.497 4.954 4.460 -0.005 0.000 0.327 190 C C 1.783 176.839 174.990 0.110 0.000 1.238 190 C CA -0.478 58.608 59.018 0.113 0.000 1.727 190 C CB 1.699 29.534 27.740 0.157 0.000 2.256 190 C HN 1.079 nan 8.230 nan 0.000 0.489 191 K N 1.360 121.813 120.400 0.088 0.000 1.971 191 K HA -0.176 4.141 4.320 -0.005 0.000 0.221 191 K C 1.654 178.273 176.600 0.030 0.000 1.050 191 K CA 2.619 58.880 56.287 -0.044 0.000 0.967 191 K CB -0.567 31.744 32.500 -0.314 0.000 0.733 191 K HN 0.944 nan 8.250 nan 0.000 0.445 192 H N -0.176 118.900 119.070 0.010 0.000 2.281 192 H HA -0.047 4.505 4.556 -0.005 0.000 0.310 192 H C 2.749 178.082 175.328 0.008 0.000 1.052 192 H CA 0.648 56.701 56.048 0.008 0.000 1.331 192 H CB -0.995 28.771 29.762 0.007 0.000 1.419 192 H HN 0.494 nan 8.280 nan 0.000 0.518 193 C N 1.048 120.448 119.300 0.166 0.000 2.369 193 C HA 0.010 4.467 4.460 -0.005 0.000 0.273 193 C C 2.106 177.131 174.990 0.058 0.000 1.172 193 C CA 0.501 59.543 59.018 0.040 0.000 1.791 193 C CB -1.763 25.962 27.740 -0.024 0.000 2.086 193 C HN 1.112 nan 8.230 nan 0.000 0.459 194 G N -0.138 108.713 108.800 0.084 0.000 2.669 194 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.250 194 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.250 194 G C -0.531 174.397 174.900 0.046 0.000 1.247 194 G CA 0.298 45.435 45.100 0.062 0.000 0.958 194 G HN 0.697 nan 8.290 nan 0.000 0.559 195 Q N 0.614 120.433 119.800 0.033 0.000 2.205 195 Q HA 0.662 4.999 4.340 -0.005 0.000 0.249 195 Q C -0.240 175.763 176.000 0.005 0.000 0.948 195 Q CA -0.454 55.363 55.803 0.023 0.000 0.895 195 Q CB 1.658 30.412 28.738 0.026 0.000 1.249 195 Q HN 0.631 nan 8.270 nan 0.000 0.458 196 K N 0.702 121.095 120.400 -0.012 0.000 2.592 196 K HA 0.204 4.521 4.320 -0.005 0.000 0.259 196 K C -1.720 174.850 176.600 -0.049 0.000 0.937 196 K CA -0.211 56.062 56.287 -0.023 0.000 0.874 196 K CB 1.807 34.296 32.500 -0.018 0.000 1.339 196 K HN 0.562 nan 8.250 nan 0.000 0.425 197 T N 2.523 117.052 114.554 -0.042 0.000 2.837 197 T HA 0.422 4.769 4.350 -0.005 0.000 0.285 197 T C -0.805 173.872 174.700 -0.039 0.000 0.984 197 T CA -0.089 61.980 62.100 -0.053 0.000 1.049 197 T CB 1.266 70.112 68.868 -0.036 0.000 0.947 197 T HN 0.492 nan 8.240 nan 0.000 0.472 198 T N 2.682 117.212 114.554 -0.041 0.000 2.841 198 T HA 0.429 4.776 4.350 -0.005 0.000 0.285 198 T C -0.150 174.539 174.700 -0.019 0.000 0.991 198 T CA -0.681 61.404 62.100 -0.025 0.000 0.966 198 T CB 1.453 70.309 68.868 -0.020 0.000 0.962 198 T HN 0.434 nan 8.240 nan 0.000 0.438 199 T N 4.153 118.699 114.554 -0.013 0.000 2.799 199 T HA 0.568 4.915 4.350 -0.005 0.000 0.286 199 T C -0.116 174.581 174.700 -0.005 0.000 0.973 199 T CA -0.530 61.566 62.100 -0.007 0.000 1.035 199 T CB 0.258 69.122 68.868 -0.007 0.000 0.932 199 T HN 0.334 nan 8.240 nan 0.000 0.469 200 L N 3.578 124.801 121.223 -0.001 0.000 2.334 200 L HA 0.741 5.078 4.340 -0.005 0.000 0.276 200 L C 0.641 177.506 176.870 -0.008 0.000 1.014 200 L CA -0.830 54.009 54.840 -0.002 0.000 0.815 200 L CB 1.968 44.031 42.059 0.007 0.000 1.268 200 L HN 0.748 nan 8.230 nan 0.000 0.428 201 T N -1.442 113.104 114.554 -0.013 0.000 2.812 201 T HA 0.810 5.157 4.350 -0.005 0.000 0.294 201 T C 0.202 174.888 174.700 -0.023 0.000 1.159 201 T CA -0.147 61.942 62.100 -0.018 0.000 1.008 201 T CB 1.682 70.542 68.868 -0.014 0.000 1.289 201 T HN 1.061 nan 8.240 nan 0.000 0.514 202 G N 0.065 108.848 108.800 -0.027 0.000 2.575 202 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.267 202 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.267 202 G C 0.894 175.773 174.900 -0.034 0.000 1.264 202 G CA 0.275 45.358 45.100 -0.029 0.000 0.935 202 G HN 1.505 nan 8.290 nan 0.000 0.568 203 V N 0.466 120.365 119.914 -0.026 0.000 2.380 203 V HA -0.187 3.930 4.120 -0.005 0.000 0.251 203 V C 2.634 178.715 176.094 -0.022 0.000 1.063 203 V CA 3.145 65.434 62.300 -0.018 0.000 1.055 203 V CB -0.635 31.182 31.823 -0.010 0.000 0.657 203 V HN 0.708 nan 8.190 nan 0.000 0.455 204 E N -0.472 119.714 120.200 -0.023 0.000 2.338 204 E HA -0.101 4.246 4.350 -0.005 0.000 0.197 204 E C 2.233 178.826 176.600 -0.011 0.000 1.007 204 E CA 0.824 57.215 56.400 -0.016 0.000 0.849 204 E CB -0.170 29.520 29.700 -0.017 0.000 0.774 204 E HN 0.640 nan 8.360 nan 0.000 0.506 205 A N 0.638 123.439 122.820 -0.031 0.000 2.015 205 A HA -0.117 4.200 4.320 -0.005 0.000 0.219 205 A C 2.241 179.779 177.584 -0.077 0.000 1.163 205 A CA 1.459 53.472 52.037 -0.041 0.000 0.646 205 A CB -0.157 18.810 19.000 -0.054 0.000 0.806 205 A HN 0.248 nan 8.150 nan 0.000 0.448 206 V N -5.037 114.807 119.914 -0.118 0.000 3.605 206 V HA 0.429 4.545 4.120 -0.005 0.000 0.284 206 V C 0.510 176.567 176.094 -0.062 0.000 1.386 206 V CA -0.025 62.153 62.300 -0.204 0.000 1.053 206 V CB -0.352 31.177 31.823 -0.490 0.000 0.857 206 V HN 0.340 nan 8.190 nan 0.000 0.436 207 M N 1.260 120.863 119.600 0.004 0.000 2.181 207 M HA 0.518 4.995 4.480 -0.005 0.000 0.323 207 M C -1.615 174.731 176.300 0.077 0.000 1.004 207 M CA -0.459 54.870 55.300 0.048 0.000 0.941 207 M CB 2.265 34.889 32.600 0.040 0.000 1.579 207 M HN 0.312 nan 8.290 nan 0.000 0.427 208 Y N 3.821 124.097 120.300 -0.040 0.000 2.361 208 Y HA 0.610 5.157 4.550 -0.006 0.000 0.337 208 Y C -1.196 174.684 175.900 -0.033 0.000 0.965 208 Y CA -1.103 56.977 58.100 -0.033 0.000 1.091 208 Y CB 1.693 40.135 38.460 -0.030 0.000 1.182 208 Y HN 0.716 nan 8.280 nan 0.000 0.450 209 M N 6.123 125.447 119.600 -0.460 0.000 2.149 209 M HA 0.612 5.089 4.480 -0.005 0.000 0.342 209 M C 0.243 176.330 176.300 -0.355 0.000 1.068 209 M CA 0.510 55.649 55.300 -0.268 0.000 0.991 209 M CB 0.863 33.345 32.600 -0.197 0.000 1.596 209 M HN 0.902 nan 8.290 nan 0.000 0.439 210 G N 1.941 110.718 108.800 -0.039 0.000 3.110 210 G HA2 -0.054 3.903 3.960 -0.005 0.000 0.205 210 G HA3 -0.054 3.903 3.960 -0.005 0.000 0.205 210 G C 0.005 175.011 174.900 0.176 0.000 1.019 210 G CA 0.079 45.216 45.100 0.061 0.000 0.826 210 G HN 0.924 nan 8.290 nan 0.000 0.481 211 T N -0.216 114.498 114.554 0.267 0.000 2.900 211 T HA 0.614 4.961 4.350 -0.005 0.000 0.303 211 T C 0.825 175.564 174.700 0.065 0.000 1.142 211 T CA -0.422 61.758 62.100 0.133 0.000 1.007 211 T CB 1.517 70.451 68.868 0.109 0.000 1.156 211 T HN 0.154 nan 8.240 nan 0.000 0.490 212 L N 1.862 123.057 121.223 -0.046 0.000 2.375 212 L HA 0.277 4.614 4.340 -0.005 0.000 0.215 212 L C 1.342 178.213 176.870 0.002 0.000 1.108 212 L CA 0.263 55.006 54.840 -0.161 0.000 0.830 212 L CB 0.209 41.887 42.059 -0.635 0.000 0.959 212 L HN 0.514 nan 8.230 nan 0.000 0.457 213 S N -1.044 114.700 115.700 0.073 0.000 2.404 213 S HA 0.075 4.541 4.470 -0.005 0.000 0.309 213 S C 0.847 175.455 174.600 0.013 0.000 1.076 213 S CA -0.569 57.725 58.200 0.157 0.000 1.095 213 S CB 0.347 63.665 63.200 0.198 0.000 0.972 213 S HN 0.189 nan 8.310 nan 0.000 0.484 214 Y N 4.402 124.475 120.300 -0.378 0.000 2.315 214 Y HA -0.139 4.408 4.550 -0.005 0.000 0.288 214 Y C 1.544 177.233 175.900 -0.351 0.000 1.154 214 Y CA 1.652 59.403 58.100 -0.582 0.000 1.229 214 Y CB -0.355 37.406 38.460 -1.165 0.000 0.980 214 Y HN 0.669 nan 8.280 nan 0.000 0.540 215 D N -0.485 119.837 120.400 -0.129 0.000 2.104 215 D HA -0.177 4.460 4.640 -0.005 0.000 0.194 215 D C 1.886 178.112 176.300 -0.123 0.000 0.994 215 D CA 1.393 55.310 54.000 -0.139 0.000 0.830 215 D CB -0.341 40.442 40.800 -0.028 0.000 0.959 215 D HN 0.293 nan 8.370 nan 0.000 0.452 216 N N 0.180 118.843 118.700 -0.062 0.000 2.069 216 N HA -0.128 4.608 4.740 -0.005 0.000 0.191 216 N C 1.725 177.182 175.510 -0.088 0.000 1.031 216 N CA 0.321 53.343 53.050 -0.047 0.000 0.852 216 N CB -0.585 37.898 38.487 -0.006 0.000 1.018 216 N HN 0.092 nan 8.380 nan 0.000 0.423 217 L N 1.553 122.681 121.223 -0.159 0.000 2.051 217 L HA -0.201 4.136 4.340 -0.005 0.000 0.214 217 L C 1.712 178.511 176.870 -0.117 0.000 1.076 217 L CA 1.795 56.509 54.840 -0.209 0.000 0.758 217 L CB -0.313 41.572 42.059 -0.289 0.000 0.890 217 L HN 0.182 nan 8.230 nan 0.000 0.433 218 K N -1.734 118.548 120.400 -0.197 0.000 2.103 218 K HA -0.046 4.271 4.320 -0.005 0.000 0.204 218 K C 1.756 178.327 176.600 -0.048 0.000 1.052 218 K CA 1.623 57.822 56.287 -0.147 0.000 0.945 218 K CB -0.318 31.987 32.500 -0.325 0.000 0.722 218 K HN 0.547 nan 8.250 nan 0.000 0.443 219 T N -2.229 112.285 114.554 -0.067 0.000 3.057 219 T HA 0.244 4.591 4.350 -0.005 0.000 0.254 219 T C 0.735 175.413 174.700 -0.036 0.000 1.094 219 T CA 0.156 62.214 62.100 -0.070 0.000 1.088 219 T CB 0.615 69.447 68.868 -0.060 0.000 0.934 219 T HN 0.269 nan 8.240 nan 0.000 0.497 220 G N 0.691 109.513 108.800 0.036 0.000 2.801 220 G HA2 0.338 4.295 3.960 -0.005 0.000 0.648 220 G HA3 0.338 4.295 3.960 -0.005 0.000 0.648 220 G C -0.940 173.998 174.900 0.064 0.000 1.415 220 G CA -0.591 44.569 45.100 0.100 0.000 0.887 220 G HN 1.171 nan 8.290 nan 0.000 0.627 221 V N -0.539 119.423 119.914 0.080 0.000 2.628 221 V HA 0.919 5.036 4.120 -0.005 0.000 0.306 221 V C 0.561 176.705 176.094 0.084 0.000 1.045 221 V CA -0.265 62.079 62.300 0.073 0.000 0.905 221 V CB 1.896 33.773 31.823 0.090 0.000 0.997 221 V HN 1.639 nan 8.190 nan 0.000 0.436 222 S N 5.072 120.815 115.700 0.072 0.000 2.430 222 S HA 0.596 5.063 4.470 -0.005 0.000 0.282 222 S C -0.267 174.375 174.600 0.070 0.000 1.186 222 S CA -0.501 57.738 58.200 0.065 0.000 1.060 222 S CB -0.756 62.474 63.200 0.050 0.000 0.966 222 S HN 1.053 nan 8.310 nan 0.000 0.501 223 I N 3.112 123.723 120.570 0.067 0.000 2.498 223 I HA 0.607 4.774 4.170 -0.005 0.000 0.290 223 I C -2.677 173.466 176.117 0.044 0.000 1.032 223 I CA -2.952 58.383 61.300 0.058 0.000 1.073 223 I CB 2.287 40.327 38.000 0.066 0.000 1.251 223 I HN 0.277 nan 8.210 nan 0.000 0.426 224 P HA 0.017 nan 4.420 nan 0.000 0.263 224 P C 0.313 177.629 177.300 0.028 0.000 1.247 224 P CA -0.101 63.017 63.100 0.030 0.000 0.876 224 P CB 0.002 31.715 31.700 0.022 0.000 0.928 225 C N 3.162 122.484 119.300 0.037 0.000 2.640 225 C HA 0.085 4.542 4.460 -0.005 0.000 0.330 225 C C 2.215 177.218 174.990 0.022 0.000 1.416 225 C CA -0.334 58.703 59.018 0.032 0.000 2.396 225 C CB -0.311 27.459 27.740 0.049 0.000 2.330 225 C HN 0.449 nan 8.230 nan 0.000 0.704 226 V N 1.908 121.825 119.914 0.005 0.000 2.232 226 V HA -0.384 3.733 4.120 -0.005 0.000 0.254 226 V C 2.714 178.803 176.094 -0.008 0.000 1.058 226 V CA 3.393 65.685 62.300 -0.014 0.000 1.048 226 V CB -1.564 30.233 31.823 -0.044 0.000 0.668 226 V HN 1.160 nan 8.190 nan 0.000 0.462 227 C N -0.206 119.089 119.300 -0.009 0.000 2.443 227 C HA 0.390 4.847 4.460 -0.005 0.000 0.290 227 C C 2.174 177.192 174.990 0.048 0.000 1.476 227 C CA -0.042 58.982 59.018 0.010 0.000 1.772 227 C CB -1.287 26.465 27.740 0.020 0.000 1.714 227 C HN 1.272 nan 8.230 nan 0.000 0.562 228 G N 0.384 109.211 108.800 0.046 0.000 2.299 228 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.237 228 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.237 228 G C 0.338 175.271 174.900 0.056 0.000 1.027 228 G CA 0.106 45.231 45.100 0.042 0.000 0.619 228 G HN 0.681 nan 8.290 nan 0.000 0.513 229 R N 1.307 121.861 120.500 0.091 0.000 2.679 229 R HA 0.393 4.730 4.340 -0.005 0.000 0.268 229 R C -0.683 175.665 176.300 0.080 0.000 1.044 229 R CA 0.112 56.265 56.100 0.089 0.000 1.105 229 R CB 0.234 30.614 30.300 0.134 0.000 0.989 229 R HN 0.245 nan 8.270 nan 0.000 0.447 230 D N 0.335 120.766 120.400 0.053 0.000 2.225 230 D HA 0.397 5.034 4.640 -0.005 0.000 0.249 230 D C -0.602 175.730 176.300 0.054 0.000 1.052 230 D CA -0.049 53.980 54.000 0.048 0.000 0.909 230 D CB 1.678 42.500 40.800 0.037 0.000 1.186 230 D HN 0.545 nan 8.370 nan 0.000 0.431 231 A N 1.160 124.014 122.820 0.056 0.000 2.355 231 A HA 0.678 4.995 4.320 -0.005 0.000 0.324 231 A C -0.318 177.306 177.584 0.066 0.000 1.117 231 A CA -0.609 51.464 52.037 0.061 0.000 0.785 231 A CB 1.326 20.358 19.000 0.055 0.000 1.254 231 A HN 0.387 nan 8.150 nan 0.000 0.453 232 T N 1.840 116.441 114.554 0.078 0.000 2.779 232 T HA 0.521 4.868 4.350 -0.005 0.000 0.280 232 T C -0.548 174.219 174.700 0.112 0.000 0.987 232 T CA -0.161 62.003 62.100 0.105 0.000 0.966 232 T CB 0.920 69.863 68.868 0.125 0.000 0.933 232 T HN 0.668 nan 8.240 nan 0.000 0.442 233 Q N 3.132 122.999 119.800 0.111 0.000 2.340 233 Q HA 0.601 4.938 4.340 -0.005 0.000 0.268 233 Q C -1.808 174.248 176.000 0.095 0.000 1.031 233 Q CA -0.908 54.924 55.803 0.048 0.000 0.804 233 Q CB 1.349 30.128 28.738 0.069 0.000 1.286 233 Q HN 0.806 nan 8.270 nan 0.000 0.448 234 Y N 1.256 121.561 120.300 0.008 0.000 2.571 234 Y HA 0.535 5.082 4.550 -0.005 0.000 0.341 234 Y C -1.912 173.988 175.900 0.000 0.000 1.076 234 Y CA -1.553 56.536 58.100 -0.018 0.000 1.029 234 Y CB 0.751 39.203 38.460 -0.012 0.000 1.308 234 Y HN 0.528 nan 8.280 nan 0.000 0.461 235 L N 3.715 125.048 121.223 0.184 0.000 2.418 235 L HA 0.297 4.633 4.340 -0.005 0.000 0.274 235 L C 0.706 177.782 176.870 0.342 0.000 1.135 235 L CA 0.179 55.113 54.840 0.157 0.000 0.870 235 L CB 1.182 43.283 42.059 0.070 0.000 1.154 235 L HN 0.887 nan 8.230 nan 0.000 0.462 236 V N 4.466 124.495 119.914 0.191 0.000 3.125 236 V HA 0.250 4.367 4.120 -0.005 0.000 0.249 236 V C 0.481 176.646 176.094 0.119 0.000 1.113 236 V CA 0.768 63.184 62.300 0.193 0.000 1.106 236 V CB 0.047 31.925 31.823 0.092 0.000 0.768 236 V HN 0.941 nan 8.190 nan 0.000 0.468 237 Q N 0.302 120.194 119.800 0.154 0.000 2.378 237 Q HA 0.452 4.789 4.340 -0.005 0.000 0.262 237 Q C -1.652 174.461 176.000 0.189 0.000 0.978 237 Q CA -0.397 55.482 55.803 0.127 0.000 0.918 237 Q CB 1.955 30.716 28.738 0.038 0.000 1.415 237 Q HN 0.510 nan 8.270 nan 0.000 0.409 238 Q N 1.858 121.812 119.800 0.256 0.000 2.347 238 Q HA 0.446 4.783 4.340 -0.005 0.000 0.271 238 Q C -1.789 174.292 176.000 0.134 0.000 1.064 238 Q CA -0.356 55.562 55.803 0.192 0.000 0.800 238 Q CB 1.791 30.673 28.738 0.240 0.000 1.304 238 Q HN 0.453 nan 8.270 nan 0.000 0.438 239 E N 2.329 122.569 120.200 0.068 0.000 2.502 239 E HA 0.524 4.871 4.350 -0.005 0.000 0.261 239 E C -1.494 175.105 176.600 -0.001 0.000 0.974 239 E CA -0.280 56.144 56.400 0.040 0.000 0.795 239 E CB 1.177 30.892 29.700 0.026 0.000 1.385 239 E HN 0.749 nan 8.360 nan 0.000 0.400 240 S N -0.288 115.410 115.700 -0.004 0.000 2.656 240 S HA 0.239 4.705 4.470 -0.005 0.000 0.265 240 S C 0.370 174.961 174.600 -0.016 0.000 1.110 240 S CA -0.253 57.907 58.200 -0.066 0.000 0.821 240 S CB 0.909 63.996 63.200 -0.188 0.000 1.099 240 S HN 0.215 nan 8.310 nan 0.000 0.471 241 S N -0.443 115.255 115.700 -0.003 0.000 2.535 241 S HA 0.532 4.999 4.470 -0.005 0.000 0.214 241 S C 0.194 174.955 174.600 0.268 0.000 0.980 241 S CA 0.143 58.420 58.200 0.129 0.000 0.907 241 S CB -0.938 62.364 63.200 0.170 0.000 0.790 241 S HN 1.602 nan 8.310 nan 0.000 0.510 242 F N -0.648 119.330 119.950 0.046 0.000 2.877 242 F HA 0.777 5.301 4.527 -0.005 0.000 0.319 242 F C -1.577 174.244 175.800 0.034 0.000 1.174 242 F CA -1.140 56.898 58.000 0.063 0.000 0.903 242 F CB 1.400 40.453 39.000 0.089 0.000 1.357 242 F HN 0.158 nan 8.300 nan 0.000 0.472 243 V N 0.108 120.144 119.914 0.204 0.000 3.087 243 V HA 0.761 4.878 4.120 -0.005 0.000 0.306 243 V C -1.557 174.704 176.094 0.277 0.000 1.187 243 V CA -0.869 61.422 62.300 -0.015 0.000 0.999 243 V CB 1.950 33.558 31.823 -0.359 0.000 1.049 243 V HN 1.313 nan 8.190 nan 0.000 0.431 244 M N 5.217 124.913 119.600 0.160 0.000 2.263 244 M HA 0.671 5.147 4.480 -0.005 0.000 0.295 244 M C -1.848 174.418 176.300 -0.056 0.000 1.028 244 M CA -0.586 54.706 55.300 -0.015 0.000 0.921 244 M CB 2.099 34.711 32.600 0.020 0.000 1.601 244 M HN 0.804 nan 8.290 nan 0.000 0.440 245 M N 3.243 122.796 119.600 -0.078 0.000 2.268 245 M HA 0.513 4.989 4.480 -0.005 0.000 0.344 245 M C -0.893 175.378 176.300 -0.049 0.000 1.106 245 M CA -0.391 54.918 55.300 0.016 0.000 1.010 245 M CB 1.369 34.008 32.600 0.064 0.000 1.649 245 M HN 0.615 nan 8.290 nan 0.000 0.443 246 S N 1.568 117.270 115.700 0.002 0.000 2.568 246 S HA 0.985 5.452 4.470 -0.005 0.000 0.293 246 S C -0.812 173.779 174.600 -0.015 0.000 1.089 246 S CA -0.786 57.394 58.200 -0.035 0.000 0.945 246 S CB 2.417 65.596 63.200 -0.036 0.000 1.077 246 S HN 0.847 nan 8.310 nan 0.000 0.485 247 A N 1.998 124.800 122.820 -0.030 0.000 2.605 247 A HA 0.812 5.128 4.320 -0.005 0.000 0.294 247 A C -3.316 174.261 177.584 -0.012 0.000 1.062 247 A CA -1.618 50.409 52.037 -0.017 0.000 0.682 247 A CB 0.593 19.581 19.000 -0.021 0.000 1.278 247 A HN 0.497 nan 8.150 nan 0.000 0.410 248 P HA 0.233 nan 4.420 nan 0.000 0.264 248 P C -2.477 174.838 177.300 0.025 0.000 1.183 248 P CA -0.332 62.778 63.100 0.017 0.000 0.763 248 P CB -0.424 31.294 31.700 0.030 0.000 0.807 249 P HA 0.141 nan 4.420 nan 0.000 0.261 249 P C -0.794 176.545 177.300 0.065 0.000 1.183 249 P CA 0.656 63.796 63.100 0.067 0.000 0.761 249 P CB 0.255 32.033 31.700 0.130 0.000 0.785 250 A N 2.402 125.259 122.820 0.061 0.000 2.539 250 A HA 0.453 4.770 4.320 -0.005 0.000 0.296 250 A C -0.525 177.117 177.584 0.097 0.000 1.073 250 A CA -0.712 51.368 52.037 0.071 0.000 0.700 250 A CB 0.991 20.032 19.000 0.070 0.000 1.296 250 A HN 0.344 nan 8.150 nan 0.000 0.405 251 E N 0.394 120.641 120.200 0.078 0.000 2.498 251 E HA 0.313 4.660 4.350 -0.005 0.000 0.252 251 E C -1.393 175.287 176.600 0.135 0.000 1.025 251 E CA 1.200 57.638 56.400 0.064 0.000 0.938 251 E CB -0.157 29.552 29.700 0.016 0.000 0.947 251 E HN 0.470 nan 8.360 nan 0.000 0.478 252 Y N 2.489 122.765 120.300 -0.040 0.000 2.562 252 Y HA 0.388 4.935 4.550 -0.005 0.000 0.345 252 Y C -1.082 174.783 175.900 -0.058 0.000 1.045 252 Y CA -1.232 56.849 58.100 -0.031 0.000 1.028 252 Y CB 1.478 39.934 38.460 -0.007 0.000 1.297 252 Y HN 0.334 nan 8.280 nan 0.000 0.463 253 K N 5.283 125.386 120.400 -0.496 0.000 2.293 253 K HA 0.535 4.852 4.320 -0.005 0.000 0.267 253 K C -1.800 174.634 176.600 -0.277 0.000 1.010 253 K CA -0.387 55.723 56.287 -0.295 0.000 0.875 253 K CB 0.577 32.929 32.500 -0.247 0.000 1.106 253 K HN 0.727 nan 8.250 nan 0.000 0.450 254 L N 4.630 125.829 121.223 -0.039 0.000 2.305 254 L HA 0.283 4.620 4.340 -0.005 0.000 0.281 254 L C 0.011 176.916 176.870 0.057 0.000 1.085 254 L CA -0.365 54.404 54.840 -0.118 0.000 0.813 254 L CB 1.310 43.174 42.059 -0.324 0.000 1.157 254 L HN 0.585 nan 8.230 nan 0.000 0.436 255 Q N 3.064 122.953 119.800 0.148 0.000 2.342 255 Q HA 0.310 4.647 4.340 -0.005 0.000 0.267 255 Q C -0.897 175.321 176.000 0.362 0.000 1.038 255 Q CA -0.811 55.127 55.803 0.224 0.000 0.832 255 Q CB 2.773 31.587 28.738 0.128 0.000 1.323 255 Q HN 0.492 nan 8.270 nan 0.000 0.448 256 Q N 0.130 120.078 119.800 0.247 0.000 2.361 256 Q HA 0.155 4.492 4.340 -0.005 0.000 0.276 256 Q C 0.549 176.616 176.000 0.112 0.000 1.022 256 Q CA 1.256 57.157 55.803 0.163 0.000 0.898 256 Q CB 0.231 29.031 28.738 0.104 0.000 1.246 256 Q HN 0.954 nan 8.270 nan 0.000 0.410 257 G N 2.390 111.208 108.800 0.030 0.000 2.198 257 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.260 257 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.260 257 G C 0.347 175.311 174.900 0.107 0.000 1.025 257 G CA 0.727 45.847 45.100 0.034 0.000 0.769 257 G HN 0.798 nan 8.290 nan 0.000 0.507 258 T N -3.149 111.521 114.554 0.193 0.000 3.130 258 T HA 0.568 4.915 4.350 -0.005 0.000 0.288 258 T C 0.157 175.129 174.700 0.455 0.000 0.936 258 T CA 0.577 62.864 62.100 0.312 0.000 0.897 258 T CB 0.153 69.219 68.868 0.331 0.000 1.178 258 T HN 1.660 nan 8.240 nan 0.000 0.543 259 F N -1.054 118.928 119.950 0.054 0.000 2.741 259 F HA 0.783 5.307 4.527 -0.005 0.000 0.313 259 F C -0.218 175.534 175.800 -0.079 0.000 1.153 259 F CA -1.754 56.169 58.000 -0.128 0.000 0.931 259 F CB 0.793 39.615 39.000 -0.296 0.000 1.335 259 F HN -0.145 nan 8.300 nan 0.000 0.460 260 L N 1.712 122.823 121.223 -0.187 0.000 2.130 260 L HA 0.468 4.805 4.340 -0.005 0.000 0.200 260 L C 0.418 177.137 176.870 -0.253 0.000 1.075 260 L CA 1.386 56.105 54.840 -0.202 0.000 0.768 260 L CB 0.318 42.377 42.059 -0.000 0.000 0.933 260 L HN 1.125 nan 8.230 nan 0.000 0.451 261 C N -2.719 116.648 119.300 0.111 0.000 3.275 261 C HA 0.852 5.309 4.460 -0.005 0.000 0.340 261 C C -0.800 174.465 174.990 0.459 0.000 1.366 261 C CA -0.558 58.587 59.018 0.213 0.000 1.227 261 C CB 0.743 28.549 27.740 0.109 0.000 1.512 261 C HN 0.748 nan 8.230 nan 0.000 0.461 262 A N 1.505 124.438 122.820 0.189 0.000 2.601 262 A HA 0.954 5.271 4.320 -0.005 0.000 0.291 262 A C -1.420 176.176 177.584 0.021 0.000 1.075 262 A CA -0.218 51.909 52.037 0.150 0.000 0.671 262 A CB 1.317 20.297 19.000 -0.033 0.000 1.277 262 A HN 1.959 nan 8.150 nan 0.000 0.417 263 N N -0.252 118.531 118.700 0.138 0.000 2.357 263 N HA 0.667 5.404 4.740 -0.005 0.000 0.284 263 N C -1.048 174.574 175.510 0.187 0.000 1.236 263 N CA -0.692 52.469 53.050 0.184 0.000 0.774 263 N CB 1.549 40.238 38.487 0.337 0.000 1.534 263 N HN 0.759 nan 8.380 nan 0.000 0.478 264 E N -0.931 119.390 120.200 0.202 0.000 2.312 264 E HA 0.505 4.851 4.350 -0.005 0.000 0.267 264 E C -1.823 174.878 176.600 0.168 0.000 0.894 264 E CA -0.998 55.513 56.400 0.184 0.000 0.773 264 E CB 1.647 31.464 29.700 0.195 0.000 1.241 264 E HN 0.639 nan 8.360 nan 0.000 0.432 265 Y N 0.885 121.139 120.300 -0.076 0.000 2.346 265 Y HA 0.511 5.057 4.550 -0.006 0.000 0.332 265 Y C -1.356 174.463 175.900 -0.135 0.000 0.985 265 Y CA -0.558 57.368 58.100 -0.290 0.000 1.112 265 Y CB 2.198 40.322 38.460 -0.561 0.000 1.170 265 Y HN 0.635 nan 8.280 nan 0.000 0.447 266 T N 5.386 119.579 114.554 -0.602 0.000 2.770 266 T HA 0.763 5.109 4.350 -0.005 0.000 0.283 266 T C -0.004 174.334 174.700 -0.603 0.000 0.988 266 T CA 0.207 62.070 62.100 -0.395 0.000 0.957 266 T CB 0.934 69.712 68.868 -0.151 0.000 0.930 266 T HN 1.191 nan 8.240 nan 0.000 0.443 267 G N 3.870 112.452 108.800 -0.363 0.000 2.278 267 G HA2 0.124 4.081 3.960 -0.005 0.000 0.265 267 G HA3 0.124 4.081 3.960 -0.005 0.000 0.265 267 G C -1.326 173.570 174.900 -0.007 0.000 1.329 267 G CA -0.693 44.274 45.100 -0.222 0.000 1.017 267 G HN 0.887 nan 8.290 nan 0.000 0.472 268 N N -1.500 117.251 118.700 0.086 0.000 2.530 268 N HA 0.540 5.277 4.740 -0.005 0.000 0.283 268 N C 0.933 176.636 175.510 0.322 0.000 1.238 268 N CA -0.314 52.853 53.050 0.195 0.000 0.971 268 N CB 0.603 39.170 38.487 0.135 0.000 1.195 268 N HN 0.683 nan 8.380 nan 0.000 0.583 269 Y N -0.359 120.023 120.300 0.137 0.000 2.165 269 Y HA -0.223 4.324 4.550 -0.005 0.000 0.286 269 Y C 1.778 177.727 175.900 0.083 0.000 1.155 269 Y CA 2.057 60.195 58.100 0.064 0.000 1.164 269 Y CB -0.029 38.437 38.460 0.009 0.000 0.978 269 Y HN 0.673 nan 8.280 nan 0.000 0.513 270 Q N -1.909 118.058 119.800 0.278 0.000 2.432 270 Q HA 0.114 4.451 4.340 -0.005 0.000 0.205 270 Q C 0.030 176.108 176.000 0.130 0.000 0.945 270 Q CA 0.484 56.406 55.803 0.199 0.000 0.924 270 Q CB 0.428 29.274 28.738 0.179 0.000 1.016 270 Q HN 0.268 nan 8.270 nan 0.000 0.503 271 C N -0.257 119.134 119.300 0.152 0.000 2.989 271 C HA 0.751 5.208 4.460 -0.005 0.000 0.397 271 C C -0.422 174.614 174.990 0.078 0.000 1.022 271 C CA 0.215 59.304 59.018 0.119 0.000 1.232 271 C CB 0.999 28.785 27.740 0.076 0.000 1.638 271 C HN 0.586 nan 8.230 nan 0.000 0.534 272 G N 3.283 112.102 108.800 0.032 0.000 2.320 272 G HA2 0.527 4.483 3.960 -0.005 0.000 0.296 272 G HA3 0.527 4.483 3.960 -0.005 0.000 0.296 272 G C -2.294 172.511 174.900 -0.159 0.000 1.306 272 G CA -0.465 44.476 45.100 -0.265 0.000 0.836 272 G HN 1.085 nan 8.290 nan 0.000 0.517 273 H N -1.249 117.522 119.070 -0.498 0.000 2.717 273 H HA 0.737 5.290 4.556 -0.005 0.000 0.366 273 H C -1.712 173.515 175.328 -0.169 0.000 1.132 273 H CA -0.695 55.245 56.048 -0.179 0.000 1.180 273 H CB 1.577 31.245 29.762 -0.158 0.000 1.678 273 H HN 0.462 nan 8.280 nan 0.000 0.537 274 Y N 2.102 122.201 120.300 -0.334 0.000 2.387 274 Y HA 0.433 4.980 4.550 -0.005 0.000 0.336 274 Y C 0.436 176.141 175.900 -0.324 0.000 1.067 274 Y CA -0.128 57.895 58.100 -0.129 0.000 1.114 274 Y CB 1.945 40.446 38.460 0.067 0.000 1.208 274 Y HN 0.742 nan 8.280 nan 0.000 0.458 275 T N -0.963 113.633 114.554 0.071 0.000 2.916 275 T HA 0.436 4.783 4.350 -0.005 0.000 0.292 275 T C -1.440 173.349 174.700 0.148 0.000 1.064 275 T CA -0.888 61.252 62.100 0.067 0.000 1.011 275 T CB 1.701 70.594 68.868 0.043 0.000 1.152 275 T HN 0.679 nan 8.240 nan 0.000 0.510 276 H N -0.175 118.919 119.070 0.040 0.000 2.472 276 H HA 0.686 5.239 4.556 -0.005 0.000 0.338 276 H C -1.324 174.027 175.328 0.038 0.000 1.133 276 H CA -0.964 55.117 56.048 0.056 0.000 1.216 276 H CB 0.800 30.589 29.762 0.046 0.000 1.497 276 H HN 0.567 nan 8.280 nan 0.000 0.500 277 I N 3.632 123.863 120.570 -0.565 0.000 2.418 277 I HA 0.296 4.463 4.170 -0.005 0.000 0.287 277 I C -0.123 175.833 176.117 -0.269 0.000 1.008 277 I CA -0.314 60.827 61.300 -0.265 0.000 1.104 277 I CB 1.921 39.836 38.000 -0.142 0.000 1.264 277 I HN 0.596 nan 8.210 nan 0.000 0.438 278 T N 4.415 118.942 114.554 -0.044 0.000 2.893 278 T HA 0.883 5.229 4.350 -0.005 0.000 0.291 278 T C -1.000 173.643 174.700 -0.095 0.000 1.028 278 T CA -0.593 61.482 62.100 -0.041 0.000 0.995 278 T CB 1.315 70.231 68.868 0.080 0.000 1.051 278 T HN 0.674 nan 8.240 nan 0.000 0.470 279 A N 4.002 126.658 122.820 -0.273 0.000 2.288 279 A HA 0.798 5.115 4.320 -0.005 0.000 0.320 279 A C 0.024 177.442 177.584 -0.277 0.000 1.217 279 A CA -0.583 51.295 52.037 -0.265 0.000 0.840 279 A CB 0.713 19.451 19.000 -0.437 0.000 1.179 279 A HN 0.739 nan 8.150 nan 0.000 0.504 280 K N 0.754 120.987 120.400 -0.278 0.000 3.690 280 K HA 0.224 4.540 4.320 -0.005 0.000 0.291 280 K C 1.510 178.057 176.600 -0.089 0.000 0.984 280 K CA 0.110 56.236 56.287 -0.269 0.000 1.581 280 K CB -0.767 31.423 32.500 -0.517 0.000 3.336 280 K HN 0.652 nan 8.250 nan 0.000 0.998 281 E N 1.088 121.282 120.200 -0.011 0.000 2.204 281 E HA -0.060 4.287 4.350 -0.005 0.000 0.194 281 E C 0.532 177.186 176.600 0.090 0.000 0.989 281 E CA 1.091 57.519 56.400 0.046 0.000 0.824 281 E CB -0.148 29.594 29.700 0.071 0.000 0.756 281 E HN 0.307 nan 8.360 nan 0.000 0.477 282 T N -0.618 114.041 114.554 0.175 0.000 2.696 282 T HA 0.535 4.882 4.350 -0.005 0.000 0.291 282 T C -1.007 173.856 174.700 0.272 0.000 1.095 282 T CA -0.831 61.385 62.100 0.193 0.000 1.026 282 T CB 0.737 69.715 68.868 0.182 0.000 1.390 282 T HN 0.052 nan 8.240 nan 0.000 0.513 283 L N 2.233 123.606 121.223 0.251 0.000 2.371 283 L HA 0.426 4.763 4.340 -0.005 0.000 0.272 283 L C -1.056 176.056 176.870 0.404 0.000 1.124 283 L CA -0.546 54.466 54.840 0.287 0.000 0.816 283 L CB 0.316 42.524 42.059 0.247 0.000 1.129 283 L HN 0.607 nan 8.230 nan 0.000 0.448 284 Y N 2.110 122.433 120.300 0.038 0.000 2.326 284 Y HA 0.349 4.896 4.550 -0.005 0.000 0.329 284 Y C 0.047 175.959 175.900 0.020 0.000 0.973 284 Y CA -0.939 57.183 58.100 0.036 0.000 1.162 284 Y CB 1.468 39.953 38.460 0.041 0.000 1.147 284 Y HN 0.452 nan 8.280 nan 0.000 0.456 285 R N 5.263 125.828 120.500 0.108 0.000 2.215 285 R HA 0.516 4.852 4.340 -0.005 0.000 0.337 285 R C -1.312 175.045 176.300 0.095 0.000 1.010 285 R CA -0.316 55.806 56.100 0.036 0.000 0.871 285 R CB 0.071 30.326 30.300 -0.074 0.000 1.134 285 R HN 0.751 nan 8.270 nan 0.000 0.477 286 I N 4.152 124.813 120.570 0.152 0.000 2.301 286 I HA 0.070 4.237 4.170 -0.005 0.000 0.292 286 I C -0.090 176.102 176.117 0.125 0.000 1.046 286 I CA -0.136 61.258 61.300 0.157 0.000 1.282 286 I CB 1.279 39.393 38.000 0.190 0.000 1.409 286 I HN 0.506 nan 8.210 nan 0.000 0.484 287 D N 6.413 126.875 120.400 0.104 0.000 2.483 287 D HA 0.380 5.017 4.640 -0.005 0.000 0.281 287 D C 0.736 177.030 176.300 -0.010 0.000 1.174 287 D CA 0.321 54.382 54.000 0.102 0.000 0.938 287 D CB 0.445 41.351 40.800 0.176 0.000 1.002 287 D HN 0.757 nan 8.370 nan 0.000 0.501 288 G N 2.547 111.344 108.800 -0.005 0.000 2.620 288 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.315 288 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.315 288 G C 1.265 176.102 174.900 -0.104 0.000 1.179 288 G CA 0.923 45.981 45.100 -0.071 0.000 0.971 288 G HN 0.958 nan 8.290 nan 0.000 0.544 289 A N -0.192 122.489 122.820 -0.231 0.000 2.016 289 A HA 0.305 4.622 4.320 -0.005 0.000 0.217 289 A C 1.135 178.760 177.584 0.067 0.000 1.162 289 A CA 1.710 53.700 52.037 -0.079 0.000 0.662 289 A CB -0.428 18.557 19.000 -0.024 0.000 0.812 289 A HN 0.835 nan 8.150 nan 0.000 0.450 290 H N -0.980 118.125 119.070 0.058 0.000 2.562 290 H HA 0.536 5.089 4.556 -0.005 0.000 0.352 290 H C -0.763 174.592 175.328 0.045 0.000 1.125 290 H CA -0.877 55.197 56.048 0.044 0.000 1.379 290 H CB 1.000 30.785 29.762 0.039 0.000 1.464 290 H HN 0.225 nan 8.280 nan 0.000 0.563 291 L N 1.671 122.985 121.223 0.152 0.000 2.409 291 L HA 0.444 4.781 4.340 -0.005 0.000 0.272 291 L C -0.586 176.290 176.870 0.011 0.000 0.980 291 L CA -0.047 54.834 54.840 0.068 0.000 0.826 291 L CB 2.253 44.333 42.059 0.035 0.000 1.268 291 L HN 0.590 nan 8.230 nan 0.000 0.407 292 T N 4.011 118.562 114.554 -0.005 0.000 2.893 292 T HA 0.594 4.941 4.350 -0.005 0.000 0.291 292 T C -1.097 173.548 174.700 -0.091 0.000 1.028 292 T CA -0.764 61.316 62.100 -0.033 0.000 0.995 292 T CB 1.550 70.429 68.868 0.020 0.000 1.051 292 T HN 0.515 nan 8.240 nan 0.000 0.470 293 K N 3.323 123.658 120.400 -0.109 0.000 2.324 293 K HA 0.785 5.102 4.320 -0.005 0.000 0.253 293 K C -0.524 176.073 176.600 -0.005 0.000 0.932 293 K CA -0.854 55.358 56.287 -0.124 0.000 0.799 293 K CB 2.171 34.530 32.500 -0.235 0.000 1.154 293 K HN 0.646 nan 8.250 nan 0.000 0.425 294 M N -1.237 118.399 119.600 0.059 0.000 2.682 294 M HA 0.335 4.811 4.480 -0.005 0.000 0.272 294 M C -0.454 175.917 176.300 0.119 0.000 1.232 294 M CA -0.769 54.586 55.300 0.091 0.000 0.849 294 M CB 1.851 34.528 32.600 0.130 0.000 1.695 294 M HN 0.298 nan 8.290 nan 0.000 0.481 295 S N 0.152 115.913 115.700 0.103 0.000 2.395 295 S HA 0.013 4.480 4.470 -0.005 0.000 0.225 295 S C 0.242 174.919 174.600 0.129 0.000 1.027 295 S CA 1.330 59.593 58.200 0.104 0.000 0.965 295 S CB -0.222 63.022 63.200 0.074 0.000 0.812 295 S HN 0.779 nan 8.310 nan 0.000 0.482 296 E N -0.813 119.465 120.200 0.131 0.000 2.429 296 E HA 0.594 4.941 4.350 -0.005 0.000 0.276 296 E C -1.503 175.216 176.600 0.200 0.000 0.953 296 E CA -1.079 55.410 56.400 0.150 0.000 0.787 296 E CB 1.456 31.206 29.700 0.084 0.000 1.307 296 E HN 0.210 nan 8.360 nan 0.000 0.458 297 Y N 0.758 121.084 120.300 0.044 0.000 2.457 297 Y HA 0.501 5.048 4.550 -0.005 0.000 0.343 297 Y C -1.615 174.290 175.900 0.009 0.000 0.994 297 Y CA -0.845 57.275 58.100 0.034 0.000 1.031 297 Y CB 2.241 40.734 38.460 0.055 0.000 1.246 297 Y HN 0.623 nan 8.280 nan 0.000 0.449 298 K N 4.278 124.221 120.400 -0.762 0.000 2.323 298 K HA 0.799 5.115 4.320 -0.005 0.000 0.259 298 K C -0.862 175.200 176.600 -0.897 0.000 0.947 298 K CA -0.516 55.422 56.287 -0.582 0.000 0.819 298 K CB 1.448 33.767 32.500 -0.301 0.000 1.109 298 K HN 1.005 nan 8.250 nan 0.000 0.429 299 G N 2.682 111.213 108.800 -0.448 0.000 2.495 299 G HA2 0.280 4.236 3.960 -0.005 0.000 0.294 299 G HA3 0.280 4.236 3.960 -0.005 0.000 0.294 299 G C -3.090 171.857 174.900 0.079 0.000 1.397 299 G CA -0.899 44.085 45.100 -0.194 0.000 0.790 299 G HN 0.346 nan 8.290 nan 0.000 0.486 300 P HA 0.349 nan 4.420 nan 0.000 0.252 300 P C -0.077 177.308 177.300 0.142 0.000 1.727 300 P CA -0.216 62.952 63.100 0.112 0.000 1.134 300 P CB 0.743 32.494 31.700 0.086 0.000 1.876 301 V N 3.325 123.318 119.914 0.132 0.000 2.546 301 V HA 0.161 4.278 4.120 -0.005 0.000 0.284 301 V C 1.700 177.803 176.094 0.015 0.000 1.050 301 V CA 0.442 62.795 62.300 0.089 0.000 0.981 301 V CB 1.084 32.934 31.823 0.045 0.000 0.990 301 V HN 0.452 nan 8.190 nan 0.000 0.474 302 T N -0.042 114.534 114.554 0.037 0.000 2.999 302 T HA 0.247 4.594 4.350 -0.005 0.000 0.247 302 T C 0.032 174.712 174.700 -0.032 0.000 1.012 302 T CA -0.085 62.025 62.100 0.017 0.000 1.048 302 T CB 0.254 69.169 68.868 0.079 0.000 1.020 302 T HN 0.622 nan 8.240 nan 0.000 0.478 303 D N 0.809 121.187 120.400 -0.037 0.000 2.757 303 D HA 0.609 5.246 4.640 -0.005 0.000 0.249 303 D C -1.432 174.722 176.300 -0.243 0.000 1.168 303 D CA -0.547 53.356 54.000 -0.162 0.000 0.870 303 D CB 2.752 43.476 40.800 -0.126 0.000 1.411 303 D HN 0.096 nan 8.370 nan 0.000 0.525 304 V N 2.016 121.726 119.914 -0.341 0.000 2.540 304 V HA 0.526 4.642 4.120 -0.005 0.000 0.302 304 V C -0.775 175.048 176.094 -0.451 0.000 1.035 304 V CA -0.888 61.218 62.300 -0.323 0.000 0.873 304 V CB 0.909 32.578 31.823 -0.258 0.000 0.992 304 V HN 0.415 nan 8.190 nan 0.000 0.428 305 F N 3.552 123.453 119.950 -0.082 0.000 2.422 305 F HA 0.755 5.279 4.527 -0.005 0.000 0.333 305 F C -0.323 175.377 175.800 -0.166 0.000 1.095 305 F CA -0.494 57.509 58.000 0.006 0.000 1.038 305 F CB 1.324 40.331 39.000 0.011 0.000 1.156 305 F HN 0.359 nan 8.300 nan 0.000 0.483 306 Y N 0.448 120.878 120.300 0.216 0.000 2.545 306 Y HA 0.478 5.025 4.550 -0.005 0.000 0.348 306 Y C -0.311 175.684 175.900 0.158 0.000 1.002 306 Y CA -1.529 56.658 58.100 0.146 0.000 1.039 306 Y CB 1.653 40.116 38.460 0.005 0.000 1.271 306 Y HN 0.370 nan 8.280 nan 0.000 0.467 307 K N 1.438 122.018 120.400 0.299 0.000 2.218 307 K HA 0.480 4.796 4.320 -0.005 0.000 0.276 307 K C -0.993 175.747 176.600 0.234 0.000 1.022 307 K CA -0.044 56.382 56.287 0.232 0.000 0.946 307 K CB 0.929 33.523 32.500 0.157 0.000 1.000 307 K HN 0.673 nan 8.250 nan 0.000 0.468 308 E N 0.912 121.230 120.200 0.198 0.000 2.413 308 E HA 0.409 4.756 4.350 -0.005 0.000 0.277 308 E C -0.801 175.879 176.600 0.134 0.000 0.958 308 E CA -0.420 56.086 56.400 0.177 0.000 0.779 308 E CB 1.496 31.287 29.700 0.150 0.000 1.278 308 E HN 0.665 nan 8.360 nan 0.000 0.456 309 T N -1.187 113.442 114.554 0.125 0.000 3.388 309 T HA 0.362 4.709 4.350 -0.005 0.000 0.254 309 T C 0.140 174.896 174.700 0.094 0.000 1.002 309 T CA 0.114 62.270 62.100 0.093 0.000 1.164 309 T CB 0.117 69.032 68.868 0.078 0.000 1.184 309 T HN 0.266 nan 8.240 nan 0.000 0.399 310 S N 0.252 116.021 115.700 0.115 0.000 2.668 310 S HA 0.636 5.103 4.470 -0.005 0.000 0.277 310 S C -2.222 172.478 174.600 0.167 0.000 1.170 310 S CA -0.797 57.470 58.200 0.111 0.000 0.994 310 S CB 1.227 64.465 63.200 0.063 0.000 1.051 310 S HN 0.508 nan 8.310 nan 0.000 0.484 311 Y N 2.930 123.249 120.300 0.033 0.000 2.442 311 Y HA 0.681 5.227 4.550 -0.005 0.000 0.344 311 Y C -0.870 175.034 175.900 0.007 0.000 0.976 311 Y CA -0.314 57.797 58.100 0.017 0.000 1.040 311 Y CB 2.041 40.509 38.460 0.015 0.000 1.228 311 Y HN 0.509 nan 8.280 nan 0.000 0.451 312 T N 5.110 119.205 114.554 -0.765 0.000 2.809 312 T HA 0.214 4.561 4.350 -0.005 0.000 0.284 312 T C -0.084 174.014 174.700 -1.003 0.000 0.992 312 T CA -0.563 61.133 62.100 -0.674 0.000 0.957 312 T CB 1.321 70.007 68.868 -0.302 0.000 0.942 312 T HN 0.827 nan 8.240 nan 0.000 0.439 313 T N 1.005 115.133 114.554 -0.711 0.000 2.663 313 T HA 0.059 4.406 4.350 -0.005 0.000 0.325 313 T C 1.181 175.733 174.700 -0.246 0.000 1.059 313 T CA 0.536 62.411 62.100 -0.375 0.000 1.039 313 T CB 0.391 69.271 68.868 0.021 0.000 0.996 313 T HN 0.661 nan 8.240 nan 0.000 0.539 314 T N 1.402 115.880 114.554 -0.127 0.000 3.145 314 T HA 0.387 4.734 4.350 -0.005 0.000 0.281 314 T C 0.213 174.864 174.700 -0.082 0.000 1.003 314 T CA -0.354 61.687 62.100 -0.099 0.000 0.901 314 T CB -0.252 68.571 68.868 -0.074 0.000 1.112 314 T HN 0.446 nan 8.240 nan 0.000 0.535 315 I N 1.632 122.148 120.570 -0.090 0.000 2.488 315 I HA 0.493 4.660 4.170 -0.005 0.000 0.299 315 I C 0.176 176.264 176.117 -0.047 0.000 0.984 315 I CA -0.790 60.441 61.300 -0.116 0.000 1.250 315 I CB 1.610 39.440 38.000 -0.284 0.000 1.389 315 I HN -0.105 nan 8.210 nan 0.000 0.488 316 K N 0.000 120.377 120.400 -0.039 0.000 2.780 316 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 316 K CA 0.000 56.292 56.287 0.009 0.000 0.838 316 K CB 0.000 32.506 32.500 0.010 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543