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 1jhz_1_B DATA FIRST_RESID 60 DATA SEQUENCE KSIGLLATSS EAAYFAEIIE AVEKNCFQKG YTLILGNAWN NLEKQRAYLS DATA SEQUENCE MMAQKRVDGL LVMCSEYPEP LLAMLEEYRH IPMVVMDFGE AKADFTDAVI DATA SEQUENCE DNAFEGGYMA GRYLIERGHR EIGVIPGPXX XXXXAGRLAG FMKAMEEAMI DATA SEQUENCE KVPESWIVQG DFEPESGYRA MQQILSQPHR PTAVFCGGDI MAMGALCAAD DATA SEQUENCE EMGLRVPQDV SLIGYDNVRN ARYFTPALTT IHQPKDSLGE TAFNMLLDRI DATA SEQUENCE VNKREEPQSI EVHPRLIERR SVADGPFRDY RR 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 60 K HA 0.000 nan 4.320 nan 0.000 0.191 60 K C 0.000 176.347 176.600 -0.422 0.000 0.988 60 K CA 0.000 55.908 56.287 -0.632 0.000 0.838 60 K CB 0.000 32.360 32.500 -0.234 0.000 1.064 61 S N 0.343 116.033 115.700 -0.016 0.000 2.536 61 S HA 0.791 5.260 4.470 -0.002 0.000 0.287 61 S C -1.197 173.586 174.600 0.305 0.000 1.101 61 S CA -0.713 57.602 58.200 0.192 0.000 0.950 61 S CB 2.046 65.304 63.200 0.096 0.000 1.056 61 S HN 0.312 nan 8.310 nan 0.000 0.481 62 I N 1.522 122.271 120.570 0.298 0.000 2.569 62 I HA 0.656 4.825 4.170 -0.002 0.000 0.290 62 I C 0.414 176.599 176.117 0.114 0.000 1.088 62 I CA 0.014 61.428 61.300 0.191 0.000 1.047 62 I CB 1.953 40.047 38.000 0.158 0.000 1.237 62 I HN 0.981 nan 8.210 nan 0.000 0.421 63 G N 5.408 114.250 108.800 0.070 0.000 2.562 63 G HA2 0.558 4.517 3.960 -0.002 0.000 0.275 63 G HA3 0.558 4.517 3.960 -0.002 0.000 0.275 63 G C -1.521 173.382 174.900 0.005 0.000 1.196 63 G CA -0.237 44.882 45.100 0.031 0.000 0.908 63 G HN 0.610 nan 8.290 nan 0.000 0.524 64 L N 0.712 121.916 121.223 -0.031 0.000 2.680 64 L HA 0.412 4.751 4.340 -0.002 0.000 0.260 64 L C -1.475 175.343 176.870 -0.086 0.000 0.975 64 L CA -0.889 53.923 54.840 -0.047 0.000 0.920 64 L CB 1.535 43.563 42.059 -0.051 0.000 1.234 64 L HN 0.433 nan 8.230 nan 0.000 0.429 65 L N 4.871 126.060 121.223 -0.057 0.000 2.270 65 L HA 0.911 5.250 4.340 -0.002 0.000 0.286 65 L C 0.123 176.991 176.870 -0.004 0.000 1.059 65 L CA 0.354 55.155 54.840 -0.064 0.000 0.839 65 L CB 0.468 42.521 42.059 -0.009 0.000 1.221 65 L HN 0.758 nan 8.230 nan 0.000 0.431 66 A N 3.388 126.199 122.820 -0.015 0.000 2.624 66 A HA 0.784 5.103 4.320 -0.002 0.000 0.267 66 A C 0.774 178.435 177.584 0.128 0.000 1.282 66 A CA 0.317 52.397 52.037 0.072 0.000 0.934 66 A CB 0.636 19.674 19.000 0.063 0.000 1.510 66 A HN 0.685 nan 8.150 nan 0.000 0.477 67 T N -0.713 113.962 114.554 0.202 0.000 3.019 67 T HA 0.325 4.674 4.350 -0.002 0.000 0.247 67 T C 0.326 175.213 174.700 0.312 0.000 0.992 67 T CA 0.928 63.155 62.100 0.212 0.000 1.036 67 T CB 0.270 69.192 68.868 0.090 0.000 1.063 67 T HN 0.857 nan 8.240 nan 0.000 0.476 68 S N 0.639 116.493 115.700 0.258 0.000 2.382 68 S HA 0.319 4.788 4.470 -0.002 0.000 0.228 68 S C 0.619 175.330 174.600 0.185 0.000 0.996 68 S CA -0.504 57.859 58.200 0.271 0.000 1.094 68 S CB 0.582 63.946 63.200 0.273 0.000 1.209 68 S HN 0.137 nan 8.310 nan 0.000 0.420 69 S N 3.086 118.861 115.700 0.126 0.000 2.359 69 S HA -0.077 4.392 4.470 -0.002 0.000 0.224 69 S C 0.774 175.417 174.600 0.072 0.000 1.035 69 S CA 1.141 59.385 58.200 0.073 0.000 1.018 69 S CB -0.258 62.959 63.200 0.029 0.000 0.876 69 S HN 0.766 nan 8.310 nan 0.000 0.448 70 E N 1.302 121.552 120.200 0.083 0.000 2.028 70 E HA 0.574 4.923 4.350 -0.002 0.000 0.275 70 E C -0.405 176.250 176.600 0.092 0.000 1.171 70 E CA -0.191 56.253 56.400 0.074 0.000 1.186 70 E CB 0.213 29.953 29.700 0.068 0.000 1.256 70 E HN 0.458 nan 8.360 nan 0.000 0.474 71 A N 0.641 123.501 122.820 0.067 0.000 2.430 71 A HA 0.813 5.132 4.320 -0.002 0.000 0.300 71 A C 0.813 178.377 177.584 -0.034 0.000 1.124 71 A CA -0.129 51.924 52.037 0.026 0.000 0.766 71 A CB 1.196 20.205 19.000 0.014 0.000 1.328 71 A HN 0.430 nan 8.150 nan 0.000 0.424 72 A N 0.054 122.799 122.820 -0.125 0.000 1.821 72 A HA 0.028 4.347 4.320 -0.002 0.000 0.215 72 A C 1.928 179.360 177.584 -0.255 0.000 1.214 72 A CA 1.956 53.859 52.037 -0.222 0.000 0.608 72 A CB -1.429 17.305 19.000 -0.443 0.000 0.862 72 A HN 1.387 nan 8.150 nan 0.000 0.448 73 Y N -0.914 119.041 120.300 -0.575 0.000 2.128 73 Y HA -0.241 4.308 4.550 -0.002 0.000 0.284 73 Y C 2.019 177.878 175.900 -0.068 0.000 1.154 73 Y CA 2.187 60.045 58.100 -0.404 0.000 1.149 73 Y CB -0.287 37.831 38.460 -0.570 0.000 0.976 73 Y HN 0.273 nan 8.280 nan 0.000 0.505 74 F N -0.138 119.683 119.950 -0.215 0.000 2.456 74 F HA 0.049 4.575 4.527 -0.002 0.000 0.298 74 F C 2.472 178.163 175.800 -0.182 0.000 1.104 74 F CA 0.211 58.072 58.000 -0.232 0.000 1.435 74 F CB -1.551 37.374 39.000 -0.125 0.000 1.078 74 F HN 0.213 nan 8.300 nan 0.000 0.546 75 A N 0.592 123.431 122.820 0.032 0.000 1.879 75 A HA -0.347 3.972 4.320 -0.002 0.000 0.222 75 A C 2.142 179.697 177.584 -0.049 0.000 1.368 75 A CA 2.478 54.509 52.037 -0.011 0.000 0.707 75 A CB -1.220 17.768 19.000 -0.019 0.000 0.846 75 A HN 0.277 nan 8.150 nan 0.000 0.468 76 E N -0.519 119.638 120.200 -0.071 0.000 2.219 76 E HA -0.145 4.204 4.350 -0.002 0.000 0.198 76 E C 1.746 178.285 176.600 -0.102 0.000 0.998 76 E CA 1.181 57.534 56.400 -0.079 0.000 0.818 76 E CB -0.324 29.329 29.700 -0.077 0.000 0.741 76 E HN 0.713 nan 8.360 nan 0.000 0.477 77 I N -0.406 120.087 120.570 -0.128 0.000 2.202 77 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 77 I C 1.824 177.851 176.117 -0.150 0.000 1.091 77 I CA 0.821 62.033 61.300 -0.146 0.000 1.368 77 I CB -0.184 37.698 38.000 -0.196 0.000 1.058 77 I HN 0.105 nan 8.210 nan 0.000 0.410 78 I N 0.573 121.055 120.570 -0.146 0.000 2.286 78 I HA -0.277 3.892 4.170 -0.002 0.000 0.248 78 I C 2.519 178.540 176.117 -0.159 0.000 1.115 78 I CA 1.433 62.648 61.300 -0.142 0.000 1.392 78 I CB -0.457 37.482 38.000 -0.102 0.000 1.065 78 I HN 0.205 nan 8.210 nan 0.000 0.418 79 E N 0.860 120.981 120.200 -0.133 0.000 2.049 79 E HA -0.309 4.040 4.350 -0.002 0.000 0.198 79 E C 2.382 178.863 176.600 -0.197 0.000 1.007 79 E CA 1.533 57.847 56.400 -0.143 0.000 0.809 79 E CB -0.169 29.476 29.700 -0.092 0.000 0.749 79 E HN 0.526 nan 8.360 nan 0.000 0.450 80 A N 0.483 123.201 122.820 -0.170 0.000 1.917 80 A HA -0.194 4.124 4.320 -0.002 0.000 0.219 80 A C 2.429 179.845 177.584 -0.280 0.000 1.182 80 A CA 1.723 53.648 52.037 -0.186 0.000 0.633 80 A CB -0.791 18.129 19.000 -0.133 0.000 0.819 80 A HN 0.206 nan 8.150 nan 0.000 0.448 81 V N 0.180 119.931 119.914 -0.271 0.000 2.287 81 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 81 V C 2.405 178.199 176.094 -0.500 0.000 1.053 81 V CA 2.347 64.443 62.300 -0.341 0.000 1.027 81 V CB -1.027 30.666 31.823 -0.216 0.000 0.646 81 V HN 0.648 nan 8.190 nan 0.000 0.447 82 E N 0.998 120.905 120.200 -0.489 0.000 2.038 82 E HA -0.297 4.051 4.350 -0.002 0.000 0.195 82 E C 2.211 178.131 176.600 -1.133 0.000 1.000 82 E CA 1.790 57.701 56.400 -0.815 0.000 0.803 82 E CB -0.303 29.017 29.700 -0.633 0.000 0.750 82 E HN 0.788 nan 8.360 nan 0.000 0.448 83 K N 0.808 120.809 120.400 -0.665 0.000 2.211 83 K HA -0.137 4.182 4.320 -0.002 0.000 0.204 83 K C 1.728 178.102 176.600 -0.377 0.000 1.047 83 K CA 1.575 57.606 56.287 -0.426 0.000 0.935 83 K CB -0.083 32.287 32.500 -0.216 0.000 0.728 83 K HN -0.052 nan 8.250 nan 0.000 0.452 84 N N 0.946 119.325 118.700 -0.536 0.000 2.135 84 N HA -0.055 4.684 4.740 -0.002 0.000 0.186 84 N C 1.739 176.870 175.510 -0.633 0.000 1.027 84 N CA 1.259 53.916 53.050 -0.656 0.000 0.849 84 N CB -0.717 37.081 38.487 -1.149 0.000 1.002 84 N HN 0.271 nan 8.380 nan 0.000 0.425 85 C N 0.821 119.710 119.300 -0.686 0.000 2.413 85 C HA -0.103 4.356 4.460 -0.002 0.000 0.278 85 C C 2.478 177.579 174.990 0.184 0.000 1.224 85 C CA 0.330 59.220 59.018 -0.213 0.000 1.732 85 C CB -1.469 26.210 27.740 -0.100 0.000 2.050 85 C HN 0.303 nan 8.230 nan 0.000 0.463 86 F N 1.111 121.031 119.950 -0.049 0.000 2.091 86 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 86 F C 2.578 178.381 175.800 0.005 0.000 1.103 86 F CA 1.425 59.422 58.000 -0.006 0.000 1.228 86 F CB -1.757 37.224 39.000 -0.032 0.000 0.984 86 F HN 0.423 nan 8.300 nan 0.000 0.477 87 Q N 0.021 119.912 119.800 0.152 0.000 2.030 87 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 87 Q C 1.389 177.464 176.000 0.126 0.000 0.986 87 Q CA 1.666 57.523 55.803 0.089 0.000 0.843 87 Q CB -0.180 28.563 28.738 0.009 0.000 0.904 87 Q HN 0.051 nan 8.270 nan 0.000 0.420 88 K N -0.041 120.455 120.400 0.159 0.000 2.665 88 K HA 0.111 4.430 4.320 -0.002 0.000 0.214 88 K C -0.094 176.715 176.600 0.348 0.000 1.032 88 K CA 0.442 56.890 56.287 0.269 0.000 1.198 88 K CB -0.229 32.495 32.500 0.373 0.000 0.941 88 K HN 0.394 nan 8.250 nan 0.000 0.491 89 G N 1.023 109.970 108.800 0.244 0.000 2.396 89 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.288 89 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.288 89 G C -0.451 174.568 174.900 0.198 0.000 0.926 89 G CA 0.401 45.610 45.100 0.183 0.000 1.211 89 G HN 0.299 nan 8.290 nan 0.000 0.496 90 Y N -0.546 119.845 120.300 0.152 0.000 2.565 90 Y HA 0.658 5.207 4.550 -0.002 0.000 0.325 90 Y C 1.185 177.174 175.900 0.149 0.000 1.221 90 Y CA -0.405 57.784 58.100 0.149 0.000 1.316 90 Y CB 1.703 40.275 38.460 0.185 0.000 1.404 90 Y HN 0.145 nan 8.280 nan 0.000 0.527 91 T N 3.160 117.875 114.554 0.268 0.000 2.797 91 T HA 0.421 4.770 4.350 -0.002 0.000 0.279 91 T C -1.132 173.714 174.700 0.244 0.000 0.991 91 T CA -0.632 61.580 62.100 0.187 0.000 0.979 91 T CB 0.567 69.487 68.868 0.086 0.000 0.943 91 T HN 0.324 nan 8.240 nan 0.000 0.444 92 L N 4.511 125.872 121.223 0.231 0.000 2.287 92 L HA 0.564 4.903 4.340 -0.002 0.000 0.287 92 L C -0.780 176.159 176.870 0.115 0.000 1.022 92 L CA -0.790 54.162 54.840 0.186 0.000 0.814 92 L CB 0.892 43.080 42.059 0.215 0.000 1.217 92 L HN 0.671 nan 8.230 nan 0.000 0.420 93 I N 6.023 126.641 120.570 0.080 0.000 2.361 93 I HA 0.123 4.292 4.170 -0.002 0.000 0.282 93 I C -0.380 175.732 176.117 -0.007 0.000 1.075 93 I CA -0.696 60.631 61.300 0.044 0.000 1.205 93 I CB 1.329 39.359 38.000 0.051 0.000 1.406 93 I HN 0.334 nan 8.210 nan 0.000 0.481 94 L N 5.442 126.649 121.223 -0.027 0.000 2.360 94 L HA 0.474 4.813 4.340 -0.002 0.000 0.276 94 L C 0.572 177.295 176.870 -0.246 0.000 1.121 94 L CA 0.171 54.952 54.840 -0.098 0.000 0.845 94 L CB 0.798 42.823 42.059 -0.057 0.000 1.143 94 L HN 0.508 nan 8.230 nan 0.000 0.452 95 G N 3.370 111.921 108.800 -0.415 0.000 2.452 95 G HA2 0.472 4.431 3.960 -0.002 0.000 0.324 95 G HA3 0.472 4.431 3.960 -0.002 0.000 0.324 95 G C -0.753 173.688 174.900 -0.765 0.000 1.214 95 G CA -0.510 43.945 45.100 -1.074 0.000 0.947 95 G HN 0.688 nan 8.290 nan 0.000 0.478 96 N N 0.640 118.838 118.700 -0.837 0.000 2.685 96 N HA 0.523 5.262 4.740 -0.002 0.000 0.252 96 N C 0.319 175.972 175.510 0.237 0.000 1.261 96 N CA -0.477 52.497 53.050 -0.127 0.000 0.768 96 N CB 0.951 39.405 38.487 -0.055 0.000 1.304 96 N HN 0.729 nan 8.380 nan 0.000 0.536 97 A N 1.260 124.281 122.820 0.335 0.000 2.336 97 A HA 0.510 4.829 4.320 -0.002 0.000 0.278 97 A C -0.656 177.191 177.584 0.439 0.000 1.371 97 A CA -0.014 52.254 52.037 0.386 0.000 0.842 97 A CB 0.360 19.560 19.000 0.333 0.000 1.363 97 A HN 0.719 nan 8.150 nan 0.000 0.517 98 W N -0.030 121.312 121.300 0.071 0.000 0.811 98 W HA 0.302 4.961 4.660 -0.002 0.000 0.300 98 W C -0.439 176.085 176.519 0.009 0.000 0.845 98 W CA -0.831 56.532 57.345 0.030 0.000 1.667 98 W CB -0.766 28.711 29.460 0.028 0.000 1.374 98 W HN 0.868 nan 8.180 nan 0.000 0.495 99 N N 2.021 120.805 118.700 0.140 0.000 2.753 99 N HA -0.284 4.455 4.740 -0.002 0.000 0.252 99 N C -0.910 174.642 175.510 0.071 0.000 1.071 99 N CA 0.815 53.892 53.050 0.046 0.000 0.690 99 N CB -1.050 37.415 38.487 -0.037 0.000 0.906 99 N HN 0.267 nan 8.380 nan 0.000 0.552 100 N N 0.500 119.255 118.700 0.091 0.000 2.594 100 N HA 0.183 4.922 4.740 -0.002 0.000 0.280 100 N C 0.456 176.004 175.510 0.063 0.000 1.156 100 N CA -0.864 52.230 53.050 0.075 0.000 0.831 100 N CB 0.908 39.447 38.487 0.087 0.000 1.379 100 N HN 0.105 nan 8.380 nan 0.000 0.536 101 L N 1.251 122.506 121.223 0.054 0.000 2.123 101 L HA -0.222 4.116 4.340 -0.002 0.000 0.217 101 L C 0.878 177.779 176.870 0.053 0.000 1.081 101 L CA 2.103 56.978 54.840 0.058 0.000 0.772 101 L CB -0.194 41.898 42.059 0.056 0.000 0.890 101 L HN 0.639 nan 8.230 nan 0.000 0.437 102 E N 0.277 120.499 120.200 0.036 0.000 2.006 102 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 102 E C 2.101 178.694 176.600 -0.012 0.000 0.993 102 E CA 1.185 57.595 56.400 0.017 0.000 0.808 102 E CB -0.289 29.415 29.700 0.005 0.000 0.764 102 E HN 0.376 nan 8.360 nan 0.000 0.449 103 K N 0.376 120.757 120.400 -0.031 0.000 2.015 103 K HA -0.269 4.050 4.320 -0.002 0.000 0.216 103 K C 2.216 178.770 176.600 -0.077 0.000 1.052 103 K CA 2.231 58.450 56.287 -0.115 0.000 0.937 103 K CB -0.260 32.203 32.500 -0.063 0.000 0.719 103 K HN 0.226 nan 8.250 nan 0.000 0.446 104 Q N 0.080 119.923 119.800 0.072 0.000 2.170 104 Q HA -0.194 4.145 4.340 -0.002 0.000 0.203 104 Q C 1.990 178.037 176.000 0.079 0.000 0.976 104 Q CA 1.380 57.270 55.803 0.144 0.000 0.858 104 Q CB -0.266 28.549 28.738 0.129 0.000 0.907 104 Q HN 0.134 nan 8.270 nan 0.000 0.433 105 R N 1.595 122.127 120.500 0.054 0.000 2.081 105 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 105 R C 2.060 178.386 176.300 0.044 0.000 1.131 105 R CA 1.781 57.922 56.100 0.069 0.000 0.960 105 R CB -0.869 29.479 30.300 0.079 0.000 0.856 105 R HN 0.305 nan 8.270 nan 0.000 0.436 106 A N -0.366 122.447 122.820 -0.012 0.000 1.841 106 A HA -0.137 4.181 4.320 -0.002 0.000 0.214 106 A C 2.038 179.618 177.584 -0.007 0.000 1.195 106 A CA 1.453 53.461 52.037 -0.049 0.000 0.611 106 A CB -1.135 17.764 19.000 -0.168 0.000 0.835 106 A HN 0.466 nan 8.150 nan 0.000 0.443 107 Y N -0.400 119.894 120.300 -0.009 0.000 2.365 107 Y HA -0.174 4.375 4.550 -0.002 0.000 0.287 107 Y C 2.217 178.074 175.900 -0.072 0.000 1.162 107 Y CA 0.627 58.713 58.100 -0.023 0.000 1.260 107 Y CB -0.362 38.090 38.460 -0.013 0.000 0.976 107 Y HN 0.153 nan 8.280 nan 0.000 0.548 108 L N -1.215 120.014 121.223 0.011 0.000 2.049 108 L HA -0.128 4.211 4.340 -0.002 0.000 0.203 108 L C 2.303 179.011 176.870 -0.270 0.000 1.074 108 L CA 1.717 56.384 54.840 -0.288 0.000 0.749 108 L CB -1.363 40.374 42.059 -0.536 0.000 0.907 108 L HN 0.109 nan 8.230 nan 0.000 0.439 109 S N -0.727 114.963 115.700 -0.016 0.000 2.368 109 S HA -0.157 4.312 4.470 -0.002 0.000 0.224 109 S C 1.964 176.649 174.600 0.142 0.000 1.029 109 S CA 1.057 59.384 58.200 0.212 0.000 0.988 109 S CB -0.204 63.136 63.200 0.233 0.000 0.838 109 S HN 0.330 nan 8.310 nan 0.000 0.462 110 M N 0.600 120.258 119.600 0.096 0.000 2.202 110 M HA -0.043 4.436 4.480 -0.002 0.000 0.262 110 M C 2.115 178.472 176.300 0.095 0.000 1.063 110 M CA 1.320 56.677 55.300 0.094 0.000 1.097 110 M CB -0.483 32.176 32.600 0.098 0.000 1.382 110 M HN 0.368 nan 8.290 nan 0.000 0.413 111 M N -1.048 118.600 119.600 0.080 0.000 2.288 111 M HA -0.065 4.414 4.480 -0.002 0.000 0.266 111 M C 2.273 178.627 176.300 0.089 0.000 1.072 111 M CA 1.194 56.534 55.300 0.066 0.000 1.132 111 M CB -0.355 32.261 32.600 0.026 0.000 1.386 111 M HN 0.281 nan 8.290 nan 0.000 0.432 112 A N -0.193 122.705 122.820 0.129 0.000 2.014 112 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 112 A C 1.956 179.638 177.584 0.163 0.000 1.163 112 A CA 1.215 53.377 52.037 0.208 0.000 0.652 112 A CB -0.479 18.754 19.000 0.390 0.000 0.808 112 A HN 0.499 nan 8.150 nan 0.000 0.449 113 Q N -0.152 119.728 119.800 0.133 0.000 1.993 113 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 113 Q C 1.047 177.097 176.000 0.082 0.000 0.984 113 Q CA 1.320 57.183 55.803 0.101 0.000 0.837 113 Q CB -0.106 28.684 28.738 0.087 0.000 0.902 113 Q HN 0.322 nan 8.270 nan 0.000 0.423 114 K N 1.004 121.451 120.400 0.078 0.000 2.664 114 K HA -0.032 4.287 4.320 -0.002 0.000 0.193 114 K C -0.103 176.538 176.600 0.067 0.000 1.028 114 K CA 0.302 56.629 56.287 0.066 0.000 1.005 114 K CB -0.152 32.386 32.500 0.064 0.000 0.815 114 K HN 0.167 nan 8.250 nan 0.000 0.496 115 R N -0.168 120.380 120.500 0.079 0.000 3.322 115 R HA -0.140 4.199 4.340 -0.002 0.000 0.253 115 R C 0.185 176.531 176.300 0.078 0.000 0.987 115 R CA 0.763 56.912 56.100 0.081 0.000 0.666 115 R CB -2.886 27.453 30.300 0.064 0.000 1.072 115 R HN 0.301 nan 8.270 nan 0.000 0.447 116 V N -1.473 118.492 119.914 0.084 0.000 2.901 116 V HA 0.052 4.171 4.120 -0.002 0.000 0.307 116 V C 0.963 177.111 176.094 0.090 0.000 1.084 116 V CA 0.090 62.441 62.300 0.086 0.000 1.184 116 V CB 0.905 32.776 31.823 0.081 0.000 0.941 116 V HN 0.130 nan 8.190 nan 0.000 0.493 117 D N 3.579 124.044 120.400 0.108 0.000 3.139 117 D HA 0.511 5.150 4.640 -0.002 0.000 0.268 117 D C 0.620 176.988 176.300 0.114 0.000 1.322 117 D CA 1.076 55.144 54.000 0.112 0.000 0.940 117 D CB 0.306 41.180 40.800 0.124 0.000 1.050 117 D HN 1.357 nan 8.370 nan 0.000 0.503 118 G N 0.432 109.280 108.800 0.079 0.000 2.760 118 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.540 118 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.540 118 G C -1.376 173.547 174.900 0.038 0.000 1.476 118 G CA -0.963 44.165 45.100 0.048 0.000 0.949 118 G HN 0.213 nan 8.290 nan 0.000 0.633 119 L N 2.120 123.355 121.223 0.019 0.000 2.331 119 L HA 0.938 5.277 4.340 -0.002 0.000 0.275 119 L C -0.399 176.475 176.870 0.006 0.000 1.022 119 L CA -1.274 53.574 54.840 0.013 0.000 0.812 119 L CB 1.791 43.855 42.059 0.007 0.000 1.257 119 L HN 0.649 nan 8.230 nan 0.000 0.435 120 L N 4.140 125.366 121.223 0.006 0.000 2.528 120 L HA 0.484 4.823 4.340 -0.002 0.000 0.267 120 L C -1.273 175.606 176.870 0.015 0.000 0.961 120 L CA -0.484 54.357 54.840 0.001 0.000 0.866 120 L CB 2.005 44.062 42.059 -0.003 0.000 1.248 120 L HN 0.285 nan 8.230 nan 0.000 0.404 121 V N 4.422 124.362 119.914 0.044 0.000 2.581 121 V HA 0.570 4.689 4.120 -0.002 0.000 0.303 121 V C -0.032 176.163 176.094 0.169 0.000 1.041 121 V CA -0.472 61.894 62.300 0.110 0.000 0.907 121 V CB 1.874 33.808 31.823 0.185 0.000 0.994 121 V HN 0.724 nan 8.190 nan 0.000 0.442 122 M N 3.973 123.686 119.600 0.188 0.000 2.031 122 M HA 0.432 4.911 4.480 -0.002 0.000 0.273 122 M C -1.607 174.924 176.300 0.385 0.000 0.904 122 M CA 0.095 55.541 55.300 0.243 0.000 0.963 122 M CB 1.635 34.148 32.600 -0.145 0.000 1.707 122 M HN 0.643 nan 8.290 nan 0.000 0.427 123 C N 0.268 119.791 119.300 0.371 0.000 2.563 123 C HA 0.425 4.884 4.460 -0.002 0.000 0.314 123 C C 1.755 176.687 174.990 -0.098 0.000 1.199 123 C CA -0.511 58.483 59.018 -0.041 0.000 1.564 123 C CB 2.104 29.530 27.740 -0.523 0.000 2.173 123 C HN 0.980 nan 8.230 nan 0.000 0.485 124 S N 1.389 116.988 115.700 -0.167 0.000 2.359 124 S HA -0.125 4.344 4.470 -0.002 0.000 0.224 124 S C 0.345 174.856 174.600 -0.148 0.000 1.035 124 S CA 1.143 59.225 58.200 -0.196 0.000 1.018 124 S CB -0.138 62.905 63.200 -0.261 0.000 0.876 124 S HN 0.869 nan 8.310 nan 0.000 0.448 125 E N -0.712 119.333 120.200 -0.259 0.000 2.264 125 E HA 0.588 4.936 4.350 -0.002 0.000 0.260 125 E C -1.528 174.811 176.600 -0.435 0.000 0.961 125 E CA -0.658 55.627 56.400 -0.192 0.000 0.834 125 E CB 1.093 30.725 29.700 -0.113 0.000 1.230 125 E HN 0.306 nan 8.360 nan 0.000 0.412 126 Y N -0.343 119.984 120.300 0.045 0.000 2.640 126 Y HA 0.262 4.811 4.550 -0.002 0.000 0.295 126 Y C -2.435 173.493 175.900 0.047 0.000 1.023 126 Y CA -1.634 56.495 58.100 0.048 0.000 1.163 126 Y CB 0.525 39.006 38.460 0.035 0.000 1.145 126 Y HN 0.366 nan 8.280 nan 0.000 0.609 127 P HA 0.080 nan 4.420 nan 0.000 0.272 127 P C 1.175 178.547 177.300 0.119 0.000 1.240 127 P CA -0.048 63.114 63.100 0.102 0.000 0.791 127 P CB 1.102 32.839 31.700 0.062 0.000 0.978 128 E N 1.550 121.808 120.200 0.097 0.000 2.086 128 E HA -0.197 4.152 4.350 -0.002 0.000 0.200 128 E C -0.705 175.958 176.600 0.105 0.000 1.012 128 E CA 2.184 58.643 56.400 0.098 0.000 0.812 128 E CB -1.767 27.977 29.700 0.074 0.000 0.743 128 E HN 0.486 nan 8.360 nan 0.000 0.453 129 P HA -0.181 nan 4.420 nan 0.000 0.215 129 P C 1.940 179.312 177.300 0.121 0.000 1.157 129 P CA 1.086 64.242 63.100 0.093 0.000 0.868 129 P CB -0.163 31.582 31.700 0.075 0.000 0.788 130 L N -1.070 120.230 121.223 0.128 0.000 1.994 130 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 130 L C 2.531 179.529 176.870 0.213 0.000 1.071 130 L CA 1.746 56.681 54.840 0.159 0.000 0.745 130 L CB -1.045 41.101 42.059 0.145 0.000 0.892 130 L HN -0.062 nan 8.230 nan 0.000 0.431 131 L N 0.076 121.433 121.223 0.223 0.000 2.131 131 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 131 L C 2.748 179.766 176.870 0.246 0.000 1.092 131 L CA 1.772 56.766 54.840 0.257 0.000 0.759 131 L CB -1.013 41.183 42.059 0.228 0.000 0.903 131 L HN 0.266 nan 8.230 nan 0.000 0.435 132 A N -1.393 121.535 122.820 0.180 0.000 1.898 132 A HA -0.237 4.082 4.320 -0.002 0.000 0.216 132 A C 2.356 180.038 177.584 0.163 0.000 1.181 132 A CA 1.839 53.961 52.037 0.141 0.000 0.620 132 A CB -0.480 18.584 19.000 0.106 0.000 0.819 132 A HN 0.386 nan 8.150 nan 0.000 0.442 133 M N -0.185 119.533 119.600 0.197 0.000 2.086 133 M HA -0.046 4.433 4.480 -0.002 0.000 0.261 133 M C 1.568 178.084 176.300 0.361 0.000 1.067 133 M CA 1.412 56.874 55.300 0.270 0.000 1.116 133 M CB -0.295 32.458 32.600 0.256 0.000 1.348 133 M HN 0.383 nan 8.290 nan 0.000 0.407 134 L N -0.502 120.906 121.223 0.309 0.000 2.549 134 L HA -0.158 4.181 4.340 -0.002 0.000 0.230 134 L C 1.968 179.036 176.870 0.330 0.000 1.162 134 L CA 0.724 55.766 54.840 0.337 0.000 0.834 134 L CB -0.973 41.293 42.059 0.345 0.000 0.947 134 L HN 0.427 nan 8.230 nan 0.000 0.452 135 E N 0.343 120.678 120.200 0.225 0.000 2.075 135 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 135 E C 1.885 178.511 176.600 0.043 0.000 0.969 135 E CA 0.535 56.966 56.400 0.052 0.000 0.815 135 E CB 0.207 29.914 29.700 0.011 0.000 0.776 135 E HN 0.446 nan 8.360 nan 0.000 0.457 136 E N 0.421 120.653 120.200 0.054 0.000 2.049 136 E HA -0.195 4.154 4.350 -0.002 0.000 0.198 136 E C 0.885 177.486 176.600 0.001 0.000 1.007 136 E CA 1.350 57.716 56.400 -0.056 0.000 0.809 136 E CB -0.250 29.295 29.700 -0.259 0.000 0.749 136 E HN 0.270 nan 8.360 nan 0.000 0.450 137 Y N 0.170 120.513 120.300 0.072 0.000 2.685 137 Y HA 0.095 4.644 4.550 -0.001 0.000 0.365 137 Y C 1.073 176.724 175.900 -0.415 0.000 1.113 137 Y CA 0.121 58.059 58.100 -0.270 0.000 1.470 137 Y CB -0.213 38.162 38.460 -0.142 0.000 1.361 137 Y HN -0.107 nan 8.280 nan 0.000 0.490 138 R N -0.335 120.123 120.500 -0.070 0.000 2.320 138 R HA -0.011 4.328 4.340 -0.002 0.000 0.211 138 R C 0.759 177.045 176.300 -0.022 0.000 0.931 138 R CA 0.277 56.351 56.100 -0.043 0.000 1.071 138 R CB -0.141 30.121 30.300 -0.064 0.000 1.025 138 R HN 0.767 nan 8.270 nan 0.000 0.495 139 H N -1.112 117.988 119.070 0.051 0.000 2.497 139 H HA 0.063 4.618 4.556 -0.000 0.000 0.282 139 H C 0.780 176.143 175.328 0.058 0.000 1.003 139 H CA -0.125 55.945 56.048 0.038 0.000 1.307 139 H CB -0.090 29.689 29.762 0.029 0.000 1.437 139 H HN 0.114 nan 8.280 nan 0.000 0.544 140 I N 1.156 121.637 120.570 -0.148 0.000 2.353 140 I HA 0.366 4.535 4.170 -0.002 0.000 0.293 140 I C -2.560 173.549 176.117 -0.013 0.000 0.992 140 I CA -3.102 58.178 61.300 -0.033 0.000 1.268 140 I CB 1.244 39.221 38.000 -0.038 0.000 1.387 140 I HN -0.147 nan 8.210 nan 0.000 0.478 141 P HA 0.159 nan 4.420 nan 0.000 0.269 141 P C -0.849 176.462 177.300 0.018 0.000 1.211 141 P CA 0.026 63.137 63.100 0.018 0.000 0.781 141 P CB 0.534 32.242 31.700 0.013 0.000 0.877 142 M N -1.198 118.416 119.600 0.023 0.000 3.084 142 M HA 0.606 5.085 4.480 -0.002 0.000 0.273 142 M C -1.983 174.318 176.300 0.000 0.000 1.242 142 M CA -1.179 54.133 55.300 0.020 0.000 0.819 142 M CB 1.617 34.246 32.600 0.049 0.000 1.625 142 M HN -0.018 nan 8.290 nan 0.000 0.493 143 V N 1.833 121.735 119.914 -0.020 0.000 2.577 143 V HA 0.389 4.508 4.120 -0.002 0.000 0.294 143 V C -0.976 175.072 176.094 -0.077 0.000 1.052 143 V CA -0.591 61.672 62.300 -0.060 0.000 0.891 143 V CB 2.059 33.842 31.823 -0.065 0.000 1.017 143 V HN 0.674 nan 8.190 nan 0.000 0.436 144 V N 5.402 125.221 119.914 -0.157 0.000 2.270 144 V HA 0.380 4.498 4.120 -0.002 0.000 0.263 144 V C 0.484 176.428 176.094 -0.250 0.000 1.066 144 V CA -0.331 61.844 62.300 -0.209 0.000 0.857 144 V CB 0.816 32.378 31.823 -0.435 0.000 1.099 144 V HN 0.846 nan 8.190 nan 0.000 0.476 145 M N 3.650 123.184 119.600 -0.109 0.000 2.435 145 M HA 0.131 4.610 4.480 -0.002 0.000 0.338 145 M C -0.019 176.201 176.300 -0.132 0.000 1.628 145 M CA 0.371 55.540 55.300 -0.217 0.000 1.215 145 M CB -0.198 32.285 32.600 -0.194 0.000 1.905 145 M HN 0.599 nan 8.290 nan 0.000 0.457 146 D N 4.081 124.308 120.400 -0.288 0.000 2.467 146 D HA 0.242 4.881 4.640 -0.002 0.000 0.220 146 D C -1.187 175.072 176.300 -0.067 0.000 1.103 146 D CA -0.321 53.617 54.000 -0.103 0.000 0.886 146 D CB 0.282 40.936 40.800 -0.244 0.000 1.025 146 D HN 0.225 nan 8.370 nan 0.000 0.514 147 F N 3.604 123.661 119.950 0.179 0.000 2.464 147 F HA 0.546 5.072 4.527 -0.002 0.000 0.353 147 F C 1.528 177.384 175.800 0.092 0.000 1.191 147 F CA 0.242 58.337 58.000 0.158 0.000 1.147 147 F CB 0.676 39.826 39.000 0.250 0.000 1.294 147 F HN 0.532 nan 8.300 nan 0.000 0.583 148 G N 2.686 111.585 108.800 0.165 0.000 2.236 148 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.231 148 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.231 148 G C -0.677 174.255 174.900 0.053 0.000 1.334 148 G CA -0.729 44.436 45.100 0.108 0.000 1.137 148 G HN 0.745 nan 8.290 nan 0.000 0.482 149 E N 0.268 120.496 120.200 0.046 0.000 3.250 149 E HA 0.305 4.654 4.350 -0.002 0.000 0.244 149 E C 0.606 177.208 176.600 0.003 0.000 0.931 149 E CA 0.824 57.237 56.400 0.023 0.000 0.954 149 E CB 0.265 29.981 29.700 0.027 0.000 0.894 149 E HN 1.840 nan 8.360 nan 0.000 0.560 150 A N 5.283 128.097 122.820 -0.010 0.000 2.981 150 A HA 0.076 4.395 4.320 -0.002 0.000 0.280 150 A C -0.287 177.283 177.584 -0.023 0.000 1.797 150 A CA -0.437 51.584 52.037 -0.027 0.000 1.456 150 A CB -0.542 18.442 19.000 -0.026 0.000 1.057 150 A HN 0.605 nan 8.150 nan 0.000 0.602 151 K N 1.405 121.789 120.400 -0.027 0.000 2.316 151 K HA 0.501 4.820 4.320 -0.002 0.000 0.289 151 K C 0.212 176.799 176.600 -0.022 0.000 1.070 151 K CA 0.192 56.469 56.287 -0.016 0.000 0.928 151 K CB 1.028 33.524 32.500 -0.008 0.000 1.039 151 K HN 0.342 nan 8.250 nan 0.000 0.480 152 A N 4.233 127.050 122.820 -0.005 0.000 2.993 152 A HA 0.006 4.325 4.320 -0.002 0.000 0.281 152 A C -0.263 177.339 177.584 0.030 0.000 1.847 152 A CA -0.175 51.865 52.037 0.006 0.000 1.470 152 A CB -0.520 18.486 19.000 0.009 0.000 1.028 152 A HN 0.826 nan 8.150 nan 0.000 0.604 153 D N 0.160 120.582 120.400 0.036 0.000 3.194 153 D HA 0.215 4.854 4.640 -0.002 0.000 0.290 153 D C 0.658 177.104 176.300 0.244 0.000 1.280 153 D CA 1.633 55.699 54.000 0.110 0.000 1.058 153 D CB 0.063 40.912 40.800 0.081 0.000 1.241 153 D HN 0.869 nan 8.370 nan 0.000 0.421 154 F N -0.600 119.321 119.950 -0.048 0.000 3.493 154 F HA 0.037 4.563 4.527 -0.001 0.000 0.377 154 F C -0.828 174.925 175.800 -0.080 0.000 1.117 154 F CA -0.119 57.851 58.000 -0.051 0.000 0.629 154 F CB -0.916 38.065 39.000 -0.032 0.000 1.945 154 F HN -0.122 nan 8.300 nan 0.000 0.431 155 T N -0.215 113.970 114.554 -0.615 0.000 2.845 155 T HA 0.497 4.846 4.350 -0.002 0.000 0.288 155 T C -0.431 174.049 174.700 -0.367 0.000 0.980 155 T CA -0.264 61.441 62.100 -0.658 0.000 1.071 155 T CB 1.411 69.854 68.868 -0.708 0.000 0.941 155 T HN 0.155 nan 8.240 nan 0.000 0.487 156 D N 2.593 122.801 120.400 -0.319 0.000 2.348 156 D HA 0.464 5.103 4.640 -0.002 0.000 0.259 156 D C 0.216 176.365 176.300 -0.252 0.000 1.296 156 D CA 0.143 54.006 54.000 -0.229 0.000 0.931 156 D CB 0.272 40.956 40.800 -0.193 0.000 1.067 156 D HN 0.863 nan 8.370 nan 0.000 0.503 157 A N 2.497 125.195 122.820 -0.204 0.000 2.363 157 A HA 0.443 4.761 4.320 -0.002 0.000 0.270 157 A C -0.078 177.388 177.584 -0.196 0.000 1.121 157 A CA -0.647 51.274 52.037 -0.192 0.000 0.800 157 A CB 0.945 19.871 19.000 -0.124 0.000 1.052 157 A HN 0.449 nan 8.150 nan 0.000 0.493 158 V N 4.182 123.941 119.914 -0.258 0.000 2.427 158 V HA 0.569 4.688 4.120 -0.002 0.000 0.286 158 V C -0.956 175.081 176.094 -0.094 0.000 1.034 158 V CA -0.627 61.533 62.300 -0.233 0.000 0.893 158 V CB 1.022 32.584 31.823 -0.436 0.000 0.982 158 V HN 0.637 nan 8.190 nan 0.000 0.452 159 I N 7.544 128.075 120.570 -0.065 0.000 2.330 159 I HA 0.429 4.598 4.170 -0.002 0.000 0.286 159 I C 0.868 176.979 176.117 -0.009 0.000 1.025 159 I CA -0.201 61.086 61.300 -0.022 0.000 1.197 159 I CB 1.449 39.424 38.000 -0.041 0.000 1.358 159 I HN 0.775 nan 8.210 nan 0.000 0.467 160 D N 4.124 124.568 120.400 0.073 0.000 2.367 160 D HA -0.041 4.598 4.640 -0.002 0.000 0.207 160 D C 0.091 176.462 176.300 0.120 0.000 1.034 160 D CA 0.058 54.126 54.000 0.113 0.000 0.861 160 D CB -0.036 40.907 40.800 0.238 0.000 0.943 160 D HN 0.475 nan 8.370 nan 0.000 0.515 161 N N 0.557 119.326 118.700 0.116 0.000 2.740 161 N HA -0.214 4.525 4.740 -0.002 0.000 0.248 161 N C 1.104 176.759 175.510 0.241 0.000 1.062 161 N CA 0.681 53.831 53.050 0.166 0.000 0.704 161 N CB -1.124 37.452 38.487 0.149 0.000 0.968 161 N HN 0.439 nan 8.380 nan 0.000 0.547 162 A N 0.189 123.152 122.820 0.239 0.000 1.892 162 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 162 A C 1.938 179.692 177.584 0.284 0.000 1.188 162 A CA 1.794 53.980 52.037 0.248 0.000 0.631 162 A CB -0.714 18.381 19.000 0.158 0.000 0.822 162 A HN 0.429 nan 8.150 nan 0.000 0.447 163 F N 0.696 120.731 119.950 0.143 0.000 2.120 163 F HA -0.234 4.292 4.527 -0.002 0.000 0.300 163 F C 2.278 178.188 175.800 0.185 0.000 1.095 163 F CA 2.341 60.428 58.000 0.146 0.000 1.249 163 F CB -0.184 38.872 39.000 0.092 0.000 0.995 163 F HN 0.497 nan 8.300 nan 0.000 0.480 164 E N -0.397 120.031 120.200 0.381 0.000 2.077 164 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 164 E C 2.494 179.253 176.600 0.266 0.000 0.989 164 E CA 1.186 57.765 56.400 0.298 0.000 0.800 164 E CB -0.709 29.147 29.700 0.260 0.000 0.746 164 E HN 0.488 nan 8.360 nan 0.000 0.452 165 G N 0.325 109.307 108.800 0.303 0.000 2.421 165 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 165 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 165 G C 1.577 176.682 174.900 0.342 0.000 1.171 165 G CA 0.729 46.042 45.100 0.355 0.000 0.775 165 G HN 0.436 nan 8.290 nan 0.000 0.543 166 G N -0.322 108.655 108.800 0.296 0.000 2.442 166 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.219 166 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.219 166 G C 1.631 176.534 174.900 0.005 0.000 1.141 166 G CA 1.123 46.305 45.100 0.138 0.000 0.763 166 G HN 0.437 nan 8.290 nan 0.000 0.554 167 Y N 0.966 121.188 120.300 -0.131 0.000 2.145 167 Y HA -0.093 4.456 4.550 -0.002 0.000 0.286 167 Y C 2.971 178.836 175.900 -0.060 0.000 1.145 167 Y CA 1.947 59.966 58.100 -0.136 0.000 1.148 167 Y CB -0.154 38.241 38.460 -0.108 0.000 0.981 167 Y HN 0.151 nan 8.280 nan 0.000 0.507 168 M N -0.499 119.151 119.600 0.084 0.000 2.108 168 M HA -0.251 4.228 4.480 -0.002 0.000 0.261 168 M C 2.473 178.744 176.300 -0.047 0.000 1.066 168 M CA 1.770 57.083 55.300 0.022 0.000 1.107 168 M CB -0.633 32.005 32.600 0.064 0.000 1.356 168 M HN 0.421 nan 8.290 nan 0.000 0.406 169 A N 0.653 123.416 122.820 -0.095 0.000 1.877 169 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 169 A C 2.376 179.898 177.584 -0.104 0.000 1.186 169 A CA 2.026 53.972 52.037 -0.151 0.000 0.620 169 A CB -1.615 17.090 19.000 -0.493 0.000 0.822 169 A HN 0.548 nan 8.150 nan 0.000 0.443 170 G N -0.799 107.906 108.800 -0.158 0.000 2.446 170 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.217 170 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.217 170 G C 1.706 176.455 174.900 -0.250 0.000 1.168 170 G CA 0.816 45.786 45.100 -0.215 0.000 0.771 170 G HN 0.389 nan 8.290 nan 0.000 0.551 171 R N -0.673 119.635 120.500 -0.320 0.000 2.092 171 R HA -0.038 4.301 4.340 -0.002 0.000 0.231 171 R C 2.180 178.440 176.300 -0.067 0.000 1.119 171 R CA 0.934 56.883 56.100 -0.253 0.000 0.970 171 R CB -1.044 29.070 30.300 -0.312 0.000 0.864 171 R HN 0.543 nan 8.270 nan 0.000 0.440 172 Y N 1.763 121.996 120.300 -0.112 0.000 2.128 172 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 172 Y C 2.162 178.055 175.900 -0.012 0.000 1.154 172 Y CA 1.510 59.581 58.100 -0.050 0.000 1.149 172 Y CB -0.411 38.025 38.460 -0.041 0.000 0.976 172 Y HN -0.081 nan 8.280 nan 0.000 0.505 173 L N -0.700 120.523 121.223 0.000 0.000 2.083 173 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 173 L C 2.384 179.265 176.870 0.017 0.000 1.083 173 L CA 1.444 56.278 54.840 -0.010 0.000 0.752 173 L CB -0.617 41.473 42.059 0.051 0.000 0.899 173 L HN 0.260 nan 8.230 nan 0.000 0.433 174 I N -0.121 120.431 120.570 -0.029 0.000 2.163 174 I HA -0.267 3.902 4.170 -0.002 0.000 0.240 174 I C 2.497 178.587 176.117 -0.045 0.000 1.081 174 I CA 1.342 62.632 61.300 -0.016 0.000 1.353 174 I CB -0.208 37.762 38.000 -0.051 0.000 1.054 174 I HN 0.213 nan 8.210 nan 0.000 0.407 175 E N 0.295 120.439 120.200 -0.092 0.000 2.118 175 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 175 E C 2.033 178.527 176.600 -0.176 0.000 0.992 175 E CA 0.823 57.152 56.400 -0.119 0.000 0.804 175 E CB 0.041 29.675 29.700 -0.109 0.000 0.741 175 E HN 0.230 nan 8.360 nan 0.000 0.458 176 R N -0.735 119.636 120.500 -0.216 0.000 2.316 176 R HA -0.001 4.338 4.340 -0.002 0.000 0.202 176 R C 1.216 177.429 176.300 -0.146 0.000 1.029 176 R CA 0.882 56.867 56.100 -0.192 0.000 1.018 176 R CB 0.123 30.295 30.300 -0.212 0.000 0.888 176 R HN 0.357 nan 8.270 nan 0.000 0.471 177 G N 0.574 109.296 108.800 -0.129 0.000 2.148 177 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.203 177 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.203 177 G C -0.183 174.648 174.900 -0.114 0.000 0.993 177 G CA -0.333 44.672 45.100 -0.159 0.000 0.661 177 G HN 0.411 nan 8.290 nan 0.000 0.518 178 H N -0.267 118.839 119.070 0.060 0.000 2.473 178 H HA 0.513 5.068 4.556 -0.002 0.000 0.327 178 H C 0.995 176.388 175.328 0.109 0.000 1.105 178 H CA -0.313 55.806 56.048 0.120 0.000 1.280 178 H CB 1.453 31.257 29.762 0.069 0.000 1.450 178 H HN 0.160 nan 8.280 nan 0.000 0.492 179 R N 1.003 121.646 120.500 0.238 0.000 2.513 179 R HA 0.073 4.412 4.340 -0.002 0.000 0.245 179 R C -0.337 176.059 176.300 0.160 0.000 0.908 179 R CA 0.142 56.279 56.100 0.063 0.000 1.023 179 R CB 0.911 31.038 30.300 -0.288 0.000 1.338 179 R HN 0.662 nan 8.270 nan 0.000 0.575 180 E N 1.768 122.123 120.200 0.259 0.000 2.103 180 E HA 0.322 4.671 4.350 -0.002 0.000 0.254 180 E C -0.743 175.947 176.600 0.150 0.000 0.940 180 E CA -0.096 56.487 56.400 0.305 0.000 0.771 180 E CB 1.227 31.122 29.700 0.325 0.000 1.153 180 E HN 0.097 nan 8.360 nan 0.000 0.428 181 I N 1.100 121.804 120.570 0.224 0.000 2.648 181 I HA 0.537 4.706 4.170 -0.002 0.000 0.304 181 I C 0.637 176.870 176.117 0.193 0.000 1.009 181 I CA -0.922 60.481 61.300 0.172 0.000 1.114 181 I CB 2.034 40.213 38.000 0.298 0.000 1.293 181 I HN 0.363 nan 8.210 nan 0.000 0.449 182 G N 3.098 111.930 108.800 0.053 0.000 2.498 182 G HA2 0.729 4.687 3.960 -0.002 0.000 0.312 182 G HA3 0.729 4.687 3.960 -0.002 0.000 0.312 182 G C -1.371 173.535 174.900 0.010 0.000 1.230 182 G CA -0.505 44.613 45.100 0.031 0.000 0.968 182 G HN 0.361 nan 8.290 nan 0.000 0.481 183 V N 0.833 120.736 119.914 -0.018 0.000 2.709 183 V HA 0.512 4.631 4.120 -0.002 0.000 0.308 183 V C -0.492 175.496 176.094 -0.176 0.000 1.062 183 V CA -0.600 61.599 62.300 -0.168 0.000 0.901 183 V CB 1.941 33.663 31.823 -0.168 0.000 1.003 183 V HN 0.673 nan 8.190 nan 0.000 0.425 184 I N 6.016 126.413 120.570 -0.288 0.000 2.537 184 I HA 0.378 4.547 4.170 -0.002 0.000 0.276 184 I C -2.558 173.350 176.117 -0.347 0.000 1.063 184 I CA -1.585 59.563 61.300 -0.254 0.000 1.144 184 I CB 2.181 40.048 38.000 -0.222 0.000 1.252 184 I HN 0.463 nan 8.210 nan 0.000 0.480 185 P HA 0.347 nan 4.420 nan 0.000 0.280 185 P C 0.211 177.290 177.300 -0.369 0.000 1.272 185 P CA -0.174 62.734 63.100 -0.321 0.000 0.819 185 P CB 1.186 32.760 31.700 -0.211 0.000 1.122 186 G N -0.066 108.470 108.800 -0.440 0.000 2.574 186 G HA2 0.606 4.565 3.960 -0.002 0.000 0.248 186 G HA3 0.606 4.565 3.960 -0.002 0.000 0.248 186 G C -2.626 171.992 174.900 -0.470 0.000 1.422 186 G CA -1.285 43.375 45.100 -0.733 0.000 1.051 186 G HN 0.336 nan 8.290 nan 0.000 0.560 195 G N -0.293 108.551 108.800 0.073 0.000 2.462 195 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.220 195 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.220 195 G C 1.309 176.298 174.900 0.148 0.000 1.121 195 G CA 1.412 46.623 45.100 0.184 0.000 0.758 195 G HN 0.706 nan 8.290 nan 0.000 0.559 196 R N -0.765 119.770 120.500 0.059 0.000 2.097 196 R HA -0.097 4.242 4.340 -0.002 0.000 0.236 196 R C 2.440 178.821 176.300 0.134 0.000 1.135 196 R CA 1.430 57.566 56.100 0.060 0.000 0.934 196 R CB -0.682 29.579 30.300 -0.065 0.000 0.846 196 R HN 0.342 nan 8.270 nan 0.000 0.431 197 L N 0.742 122.039 121.223 0.124 0.000 1.990 197 L HA -0.202 4.137 4.340 -0.002 0.000 0.213 197 L C 2.312 179.280 176.870 0.164 0.000 1.072 197 L CA 2.193 57.137 54.840 0.173 0.000 0.755 197 L CB -0.913 41.204 42.059 0.097 0.000 0.889 197 L HN 0.245 nan 8.230 nan 0.000 0.432 198 A N -0.799 122.096 122.820 0.126 0.000 1.917 198 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 198 A C 2.340 179.826 177.584 -0.164 0.000 1.182 198 A CA 2.015 54.144 52.037 0.153 0.000 0.633 198 A CB -1.608 17.632 19.000 0.401 0.000 0.819 198 A HN 0.563 nan 8.150 nan 0.000 0.448 199 G N -1.618 106.792 108.800 -0.651 0.000 2.404 199 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.215 199 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.215 199 G C 1.469 176.199 174.900 -0.285 0.000 1.174 199 G CA 1.046 45.475 45.100 -1.118 0.000 0.780 199 G HN 0.545 nan 8.290 nan 0.000 0.537 200 F N 0.737 120.552 119.950 -0.224 0.000 2.171 200 F HA -0.008 4.518 4.527 -0.002 0.000 0.300 200 F C 2.462 178.206 175.800 -0.094 0.000 1.090 200 F CA 1.688 59.580 58.000 -0.180 0.000 1.293 200 F CB -0.011 38.922 39.000 -0.112 0.000 1.013 200 F HN 0.123 nan 8.300 nan 0.000 0.486 201 M N 0.697 120.304 119.600 0.011 0.000 2.296 201 M HA -0.095 4.384 4.480 -0.002 0.000 0.265 201 M C 2.116 178.374 176.300 -0.071 0.000 1.064 201 M CA 1.523 56.800 55.300 -0.039 0.000 1.109 201 M CB -0.465 32.200 32.600 0.108 0.000 1.396 201 M HN 0.164 nan 8.290 nan 0.000 0.430 202 K N -0.338 120.054 120.400 -0.014 0.000 2.103 202 K HA 0.005 4.324 4.320 -0.002 0.000 0.204 202 K C 1.775 178.412 176.600 0.061 0.000 1.052 202 K CA 1.442 57.788 56.287 0.097 0.000 0.945 202 K CB -0.200 32.460 32.500 0.267 0.000 0.722 202 K HN 0.229 nan 8.250 nan 0.000 0.443 203 A N 0.974 123.750 122.820 -0.073 0.000 1.898 203 A HA -0.108 4.210 4.320 -0.002 0.000 0.216 203 A C 2.077 179.512 177.584 -0.249 0.000 1.181 203 A CA 1.534 53.415 52.037 -0.261 0.000 0.620 203 A CB -0.436 18.184 19.000 -0.634 0.000 0.819 203 A HN 0.321 nan 8.150 nan 0.000 0.442 204 M N -0.540 118.860 119.600 -0.335 0.000 2.229 204 M HA -0.095 4.383 4.480 -0.002 0.000 0.264 204 M C 1.930 178.149 176.300 -0.134 0.000 1.063 204 M CA 1.667 56.804 55.300 -0.272 0.000 1.114 204 M CB -1.314 31.087 32.600 -0.331 0.000 1.387 204 M HN 0.728 nan 8.290 nan 0.000 0.420 205 E N 1.022 121.169 120.200 -0.087 0.000 2.028 205 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 205 E C 1.766 178.353 176.600 -0.022 0.000 0.988 205 E CA 1.351 57.733 56.400 -0.032 0.000 0.799 205 E CB 0.076 29.782 29.700 0.011 0.000 0.755 205 E HN 0.546 nan 8.360 nan 0.000 0.447 206 E N 0.085 120.284 120.200 -0.003 0.000 2.085 206 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 206 E C 1.831 178.416 176.600 -0.024 0.000 0.994 206 E CA 1.075 57.481 56.400 0.010 0.000 0.801 206 E CB -0.153 29.581 29.700 0.057 0.000 0.743 206 E HN 0.373 nan 8.360 nan 0.000 0.453 207 A N 0.386 123.173 122.820 -0.056 0.000 2.238 207 A HA 0.052 4.371 4.320 -0.002 0.000 0.208 207 A C 0.924 178.461 177.584 -0.079 0.000 1.177 207 A CA 0.170 52.166 52.037 -0.068 0.000 0.804 207 A CB -0.292 18.661 19.000 -0.078 0.000 0.823 207 A HN 0.260 nan 8.150 nan 0.000 0.482 208 M N -1.453 118.106 119.600 -0.067 0.000 2.537 208 M HA -0.164 4.315 4.480 -0.002 0.000 0.205 208 M C -0.828 175.428 176.300 -0.074 0.000 0.450 208 M CA 0.613 55.874 55.300 -0.065 0.000 0.553 208 M CB -1.783 30.776 32.600 -0.069 0.000 2.046 208 M HN 0.367 nan 8.290 nan 0.000 0.797 209 I N 1.268 121.792 120.570 -0.076 0.000 2.331 209 I HA 0.237 4.406 4.170 -0.002 0.000 0.292 209 I C 0.806 176.899 176.117 -0.041 0.000 0.998 209 I CA -0.349 60.912 61.300 -0.064 0.000 1.267 209 I CB 1.453 39.413 38.000 -0.066 0.000 1.386 209 I HN 0.126 nan 8.210 nan 0.000 0.476 210 K N 6.802 127.184 120.400 -0.030 0.000 2.205 210 K HA 0.426 4.745 4.320 -0.002 0.000 0.279 210 K C -1.341 175.259 176.600 -0.001 0.000 1.027 210 K CA -0.387 55.881 56.287 -0.031 0.000 0.932 210 K CB 1.447 33.913 32.500 -0.056 0.000 1.032 210 K HN 0.399 nan 8.250 nan 0.000 0.466 211 V N 5.959 125.880 119.914 0.011 0.000 2.293 211 V HA 0.234 4.353 4.120 -0.002 0.000 0.275 211 V C -2.203 173.868 176.094 -0.038 0.000 1.021 211 V CA -1.978 60.370 62.300 0.079 0.000 0.815 211 V CB 0.705 32.636 31.823 0.178 0.000 1.025 211 V HN 0.842 nan 8.190 nan 0.000 0.448 212 P HA 0.057 nan 4.420 nan 0.000 0.262 212 P C 1.001 178.187 177.300 -0.190 0.000 1.182 212 P CA 0.139 62.979 63.100 -0.434 0.000 0.761 212 P CB 0.779 31.772 31.700 -1.177 0.000 0.795 213 E N 1.555 121.673 120.200 -0.138 0.000 2.085 213 E HA -0.157 4.191 4.350 -0.002 0.000 0.194 213 E C 1.725 178.313 176.600 -0.019 0.000 0.994 213 E CA 1.904 58.274 56.400 -0.050 0.000 0.801 213 E CB -0.538 29.131 29.700 -0.051 0.000 0.743 213 E HN 0.575 nan 8.360 nan 0.000 0.453 214 S N -0.523 115.133 115.700 -0.074 0.000 2.507 214 S HA -0.118 4.351 4.470 -0.002 0.000 0.235 214 S C 1.270 175.994 174.600 0.206 0.000 0.988 214 S CA 0.347 58.556 58.200 0.014 0.000 0.944 214 S CB -0.370 62.815 63.200 -0.026 0.000 0.762 214 S HN 0.241 nan 8.310 nan 0.000 0.526 215 W N 1.732 123.017 121.300 -0.026 0.000 3.290 215 W HA 0.514 5.172 4.660 -0.002 0.000 0.287 215 W C 0.055 176.561 176.519 -0.022 0.000 1.288 215 W CA -1.660 55.670 57.345 -0.025 0.000 1.725 215 W CB -0.375 29.073 29.460 -0.020 0.000 1.103 215 W HN 0.225 nan 8.180 nan 0.000 0.670 216 I N 1.463 122.141 120.570 0.180 0.000 2.355 216 I HA 0.295 4.464 4.170 -0.002 0.000 0.288 216 I C -0.573 175.562 176.117 0.029 0.000 0.999 216 I CA -0.687 60.662 61.300 0.082 0.000 1.163 216 I CB 1.313 39.353 38.000 0.068 0.000 1.316 216 I HN -0.530 nan 8.210 nan 0.000 0.454 217 V N 5.945 125.850 119.914 -0.015 0.000 2.577 217 V HA 0.286 4.405 4.120 -0.002 0.000 0.303 217 V C -0.089 175.955 176.094 -0.084 0.000 1.042 217 V CA -0.812 61.465 62.300 -0.038 0.000 0.872 217 V CB 2.101 33.906 31.823 -0.029 0.000 0.998 217 V HN 0.662 nan 8.190 nan 0.000 0.423 218 Q N 1.882 121.627 119.800 -0.091 0.000 2.293 218 Q HA 0.548 4.887 4.340 -0.002 0.000 0.251 218 Q C 0.329 176.240 176.000 -0.149 0.000 0.930 218 Q CA 0.016 55.738 55.803 -0.136 0.000 0.893 218 Q CB 2.199 30.860 28.738 -0.128 0.000 1.215 218 Q HN 0.958 nan 8.270 nan 0.000 0.425 219 G N 0.556 109.228 108.800 -0.213 0.000 2.735 219 G HA2 0.358 4.317 3.960 -0.002 0.000 0.301 219 G HA3 0.358 4.317 3.960 -0.002 0.000 0.301 219 G C -0.627 174.104 174.900 -0.280 0.000 1.279 219 G CA -0.662 44.313 45.100 -0.208 0.000 1.019 219 G HN 0.727 nan 8.290 nan 0.000 0.497 220 D N -2.857 117.415 120.400 -0.213 0.000 2.501 220 D HA 0.251 4.889 4.640 -0.002 0.000 0.224 220 D C 0.476 176.738 176.300 -0.064 0.000 1.202 220 D CA -0.609 53.280 54.000 -0.186 0.000 0.829 220 D CB 0.027 40.787 40.800 -0.066 0.000 1.023 220 D HN 0.224 nan 8.370 nan 0.000 0.499 221 F N -0.508 119.414 119.950 -0.046 0.000 2.502 221 F HA -0.217 4.309 4.527 -0.002 0.000 0.480 221 F C 0.004 175.801 175.800 -0.005 0.000 0.543 221 F CA 0.564 58.548 58.000 -0.027 0.000 1.350 221 F CB -1.183 37.801 39.000 -0.026 0.000 1.999 221 F HN 0.028 nan 8.300 nan 0.000 0.267 222 E N 1.540 121.823 120.200 0.138 0.000 2.204 222 E HA 0.331 4.680 4.350 -0.002 0.000 0.276 222 E C -1.638 174.996 176.600 0.056 0.000 0.974 222 E CA -1.895 54.560 56.400 0.092 0.000 0.815 222 E CB 0.786 30.528 29.700 0.069 0.000 1.119 222 E HN -0.104 nan 8.360 nan 0.000 0.393 223 P HA -0.272 nan 4.420 nan 0.000 0.218 223 P C 1.226 178.557 177.300 0.051 0.000 1.165 223 P CA 1.571 64.693 63.100 0.037 0.000 0.922 223 P CB 0.361 32.068 31.700 0.011 0.000 0.794 224 E N -0.425 119.791 120.200 0.027 0.000 2.118 224 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 224 E C 2.019 178.663 176.600 0.073 0.000 0.992 224 E CA 1.818 58.237 56.400 0.032 0.000 0.804 224 E CB -0.242 29.445 29.700 -0.021 0.000 0.741 224 E HN 0.306 nan 8.360 nan 0.000 0.458 225 S N -0.754 114.966 115.700 0.035 0.000 2.383 225 S HA -0.055 4.414 4.470 -0.002 0.000 0.227 225 S C 2.166 176.769 174.600 0.005 0.000 1.026 225 S CA 1.050 59.254 58.200 0.008 0.000 0.981 225 S CB -0.483 62.697 63.200 -0.033 0.000 0.818 225 S HN 0.301 nan 8.310 nan 0.000 0.472 226 G N 0.004 108.812 108.800 0.013 0.000 2.408 226 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.217 226 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.217 226 G C 1.255 176.165 174.900 0.016 0.000 1.150 226 G CA 0.786 45.880 45.100 -0.009 0.000 0.776 226 G HN 0.564 nan 8.290 nan 0.000 0.542 227 Y N 1.587 121.859 120.300 -0.048 0.000 2.097 227 Y HA -0.153 4.396 4.550 -0.002 0.000 0.282 227 Y C 3.060 178.937 175.900 -0.039 0.000 1.152 227 Y CA 2.107 60.182 58.100 -0.043 0.000 1.136 227 Y CB -0.118 38.319 38.460 -0.037 0.000 0.975 227 Y HN 0.085 nan 8.280 nan 0.000 0.498 228 R N -0.238 120.367 120.500 0.175 0.000 2.115 228 R HA -0.096 4.243 4.340 -0.002 0.000 0.230 228 R C 2.457 178.744 176.300 -0.021 0.000 1.111 228 R CA 0.972 57.122 56.100 0.084 0.000 0.976 228 R CB -0.540 29.819 30.300 0.099 0.000 0.870 228 R HN 0.432 nan 8.270 nan 0.000 0.445 229 A N 0.958 123.755 122.820 -0.038 0.000 1.897 229 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 229 A C 2.096 179.626 177.584 -0.090 0.000 1.181 229 A CA 1.127 53.127 52.037 -0.061 0.000 0.620 229 A CB -0.297 18.657 19.000 -0.076 0.000 0.821 229 A HN 0.168 nan 8.150 nan 0.000 0.443 230 M N -0.310 119.214 119.600 -0.126 0.000 2.117 230 M HA -0.148 4.331 4.480 -0.002 0.000 0.262 230 M C 2.152 178.352 176.300 -0.168 0.000 1.065 230 M CA 2.062 57.269 55.300 -0.155 0.000 1.114 230 M CB -0.661 31.828 32.600 -0.185 0.000 1.361 230 M HN 0.574 nan 8.290 nan 0.000 0.408 231 Q N -0.610 119.065 119.800 -0.208 0.000 2.061 231 Q HA -0.282 4.057 4.340 -0.002 0.000 0.204 231 Q C 2.237 178.185 176.000 -0.086 0.000 0.984 231 Q CA 2.222 57.919 55.803 -0.176 0.000 0.846 231 Q CB -0.246 28.379 28.738 -0.188 0.000 0.902 231 Q HN 0.702 nan 8.270 nan 0.000 0.421 232 Q N -0.149 119.617 119.800 -0.056 0.000 2.124 232 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 232 Q C 1.959 177.959 176.000 0.001 0.000 0.977 232 Q CA 1.213 57.007 55.803 -0.015 0.000 0.850 232 Q CB 0.012 28.748 28.738 -0.004 0.000 0.901 232 Q HN 0.482 nan 8.270 nan 0.000 0.429 233 I N 0.048 120.601 120.570 -0.028 0.000 2.233 233 I HA -0.264 3.905 4.170 -0.002 0.000 0.243 233 I C 1.942 178.018 176.117 -0.070 0.000 1.093 233 I CA 0.804 62.084 61.300 -0.033 0.000 1.380 233 I CB -0.021 37.914 38.000 -0.107 0.000 1.067 233 I HN 0.238 nan 8.210 nan 0.000 0.413 234 L N 0.307 121.475 121.223 -0.091 0.000 2.376 234 L HA -0.072 4.267 4.340 -0.002 0.000 0.219 234 L C 1.538 178.389 176.870 -0.031 0.000 1.133 234 L CA 0.597 55.386 54.840 -0.085 0.000 0.816 234 L CB -0.291 41.708 42.059 -0.100 0.000 0.933 234 L HN 0.296 nan 8.230 nan 0.000 0.449 235 S N -0.635 115.058 115.700 -0.011 0.000 2.704 235 S HA 0.275 4.744 4.470 -0.002 0.000 0.241 235 S C 0.064 174.693 174.600 0.049 0.000 1.264 235 S CA -0.783 57.424 58.200 0.013 0.000 1.236 235 S CB -0.114 63.087 63.200 0.002 0.000 0.928 235 S HN 0.295 nan 8.310 nan 0.000 0.492 236 Q N 0.162 120.011 119.800 0.082 0.000 2.413 236 Q HA 0.396 4.735 4.340 -0.002 0.000 0.276 236 Q C -2.344 173.746 176.000 0.150 0.000 1.099 236 Q CA -2.476 53.407 55.803 0.132 0.000 0.814 236 Q CB 1.058 29.925 28.738 0.215 0.000 1.379 236 Q HN 0.033 nan 8.270 nan 0.000 0.436 237 P HA -0.205 nan 4.420 nan 0.000 0.216 237 P C -0.295 177.137 177.300 0.219 0.000 1.157 237 P CA 1.611 64.797 63.100 0.143 0.000 0.880 237 P CB 0.123 31.898 31.700 0.126 0.000 0.791 238 H N -0.604 118.574 119.070 0.180 0.000 2.511 238 H HA 0.446 5.001 4.556 -0.002 0.000 0.328 238 H C 0.164 175.739 175.328 0.413 0.000 1.044 238 H CA -1.201 55.004 56.048 0.262 0.000 1.212 238 H CB 0.849 30.766 29.762 0.259 0.000 1.428 238 H HN -0.076 nan 8.280 nan 0.000 0.483 239 R N 4.206 124.988 120.500 0.469 0.000 2.912 239 R HA 0.592 4.931 4.340 -0.002 0.000 0.262 239 R C -3.122 172.973 176.300 -0.343 0.000 1.057 239 R CA -2.188 53.901 56.100 -0.018 0.000 0.981 239 R CB 1.332 31.590 30.300 -0.069 0.000 1.201 239 R HN 0.330 nan 8.270 nan 0.000 0.484 240 P HA 0.108 nan 4.420 nan 0.000 0.281 240 P C 0.038 177.187 177.300 -0.251 0.000 1.264 240 P CA -0.546 62.117 63.100 -0.729 0.000 0.824 240 P CB 1.486 32.593 31.700 -0.988 0.000 1.092 241 T N -2.922 111.601 114.554 -0.052 0.000 3.065 241 T HA 0.458 4.807 4.350 -0.002 0.000 0.252 241 T C 0.617 175.332 174.700 0.025 0.000 1.099 241 T CA 0.167 62.318 62.100 0.085 0.000 1.063 241 T CB -0.171 68.851 68.868 0.257 0.000 0.948 241 T HN 0.597 nan 8.240 nan 0.000 0.506 242 A N 0.315 123.082 122.820 -0.090 0.000 2.539 242 A HA 0.760 5.078 4.320 -0.002 0.000 0.296 242 A C -1.403 176.108 177.584 -0.121 0.000 1.073 242 A CA -0.738 51.172 52.037 -0.212 0.000 0.700 242 A CB 2.114 20.831 19.000 -0.472 0.000 1.296 242 A HN 0.286 nan 8.150 nan 0.000 0.405 243 V N 1.409 121.274 119.914 -0.082 0.000 2.733 243 V HA 0.487 4.606 4.120 -0.002 0.000 0.306 243 V C -1.395 174.718 176.094 0.031 0.000 1.084 243 V CA -0.380 61.890 62.300 -0.050 0.000 0.905 243 V CB 1.747 33.510 31.823 -0.099 0.000 1.010 243 V HN 0.880 nan 8.190 nan 0.000 0.424 244 F N 5.189 125.026 119.950 -0.189 0.000 2.404 244 F HA 0.630 5.156 4.527 -0.002 0.000 0.354 244 F C -0.101 175.575 175.800 -0.207 0.000 1.122 244 F CA -1.196 56.666 58.000 -0.229 0.000 1.080 244 F CB 0.918 39.600 39.000 -0.530 0.000 1.131 244 F HN 0.563 nan 8.300 nan 0.000 0.471 245 C N 5.841 124.843 119.300 -0.496 0.000 2.264 245 C HA 0.565 5.024 4.460 -0.002 0.000 0.324 245 C C 1.437 176.019 174.990 -0.680 0.000 1.267 245 C CA -0.259 58.451 59.018 -0.513 0.000 1.618 245 C CB -0.353 27.283 27.740 -0.172 0.000 2.278 245 C HN 1.065 nan 8.230 nan 0.000 0.499 246 G N 3.626 112.009 108.800 -0.694 0.000 3.262 246 G HA2 0.453 4.412 3.960 -0.002 0.000 0.222 246 G HA3 0.453 4.412 3.960 -0.002 0.000 0.222 246 G C 0.551 175.409 174.900 -0.069 0.000 1.269 246 G CA 0.615 45.437 45.100 -0.463 0.000 1.032 246 G HN 1.379 nan 8.290 nan 0.000 0.502 247 G N -0.506 108.321 108.800 0.045 0.000 2.299 247 G HA2 0.302 4.261 3.960 -0.002 0.000 0.312 247 G HA3 0.302 4.261 3.960 -0.002 0.000 0.312 247 G C -0.156 174.852 174.900 0.181 0.000 1.654 247 G CA -0.489 44.740 45.100 0.216 0.000 0.912 247 G HN -0.058 nan 8.290 nan 0.000 0.667 248 D N 1.256 121.778 120.400 0.204 0.000 2.104 248 D HA -0.133 4.506 4.640 -0.002 0.000 0.194 248 D C 2.635 179.109 176.300 0.291 0.000 0.994 248 D CA 0.845 54.980 54.000 0.226 0.000 0.830 248 D CB 0.212 41.107 40.800 0.158 0.000 0.959 248 D HN 0.361 nan 8.370 nan 0.000 0.452 249 I N 0.394 121.105 120.570 0.235 0.000 2.264 249 I HA -0.196 3.973 4.170 -0.002 0.000 0.248 249 I C 2.404 178.598 176.117 0.129 0.000 1.111 249 I CA 0.865 62.280 61.300 0.192 0.000 1.382 249 I CB -0.887 37.206 38.000 0.156 0.000 1.060 249 I HN 0.112 nan 8.210 nan 0.000 0.418 250 M N 0.119 119.794 119.600 0.125 0.000 2.132 250 M HA -0.137 4.341 4.480 -0.002 0.000 0.263 250 M C 2.350 178.673 176.300 0.038 0.000 1.065 250 M CA 1.776 57.111 55.300 0.057 0.000 1.122 250 M CB -0.126 32.478 32.600 0.006 0.000 1.365 250 M HN 0.232 nan 8.290 nan 0.000 0.411 251 A N 0.010 122.874 122.820 0.074 0.000 1.978 251 A HA -0.242 4.076 4.320 -0.002 0.000 0.220 251 A C 2.146 179.754 177.584 0.040 0.000 1.170 251 A CA 1.717 53.800 52.037 0.076 0.000 0.636 251 A CB -0.765 18.325 19.000 0.150 0.000 0.810 251 A HN 0.606 nan 8.150 nan 0.000 0.448 252 M N -0.402 119.191 119.600 -0.012 0.000 2.108 252 M HA -0.154 4.325 4.480 -0.002 0.000 0.261 252 M C 2.082 178.310 176.300 -0.119 0.000 1.066 252 M CA 1.968 57.102 55.300 -0.277 0.000 1.107 252 M CB -0.458 31.891 32.600 -0.417 0.000 1.356 252 M HN 0.445 nan 8.290 nan 0.000 0.406 253 G N -0.817 107.969 108.800 -0.024 0.000 2.422 253 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.218 253 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.218 253 G C 1.453 176.383 174.900 0.050 0.000 1.140 253 G CA 0.847 45.989 45.100 0.071 0.000 0.775 253 G HN 0.619 nan 8.290 nan 0.000 0.545 254 A N 0.388 123.197 122.820 -0.018 0.000 1.898 254 A HA 0.140 4.459 4.320 -0.002 0.000 0.216 254 A C 2.312 179.850 177.584 -0.077 0.000 1.181 254 A CA 1.175 53.168 52.037 -0.073 0.000 0.620 254 A CB -0.382 18.581 19.000 -0.061 0.000 0.819 254 A HN 0.279 nan 8.150 nan 0.000 0.442 255 L N -0.439 120.759 121.223 -0.043 0.000 2.017 255 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 255 L C 2.794 179.644 176.870 -0.034 0.000 1.073 255 L CA 1.715 56.535 54.840 -0.034 0.000 0.745 255 L CB -1.312 40.726 42.059 -0.035 0.000 0.894 255 L HN 0.622 nan 8.230 nan 0.000 0.432 256 C N -0.917 118.377 119.300 -0.010 0.000 2.432 256 C HA -0.146 4.313 4.460 -0.002 0.000 0.277 256 C C 3.011 178.028 174.990 0.045 0.000 1.249 256 C CA 0.836 59.889 59.018 0.058 0.000 1.725 256 C CB -1.124 26.702 27.740 0.143 0.000 2.028 256 C HN 0.586 nan 8.230 nan 0.000 0.477 257 A N 0.323 123.053 122.820 -0.149 0.000 1.933 257 A HA 0.107 4.426 4.320 -0.002 0.000 0.218 257 A C 2.468 179.903 177.584 -0.249 0.000 1.175 257 A CA 2.250 53.970 52.037 -0.528 0.000 0.628 257 A CB -1.119 17.233 19.000 -1.080 0.000 0.814 257 A HN 0.853 nan 8.150 nan 0.000 0.444 258 A N 0.234 122.956 122.820 -0.163 0.000 1.858 258 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 258 A C 1.855 179.403 177.584 -0.060 0.000 1.190 258 A CA 2.240 54.215 52.037 -0.103 0.000 0.617 258 A CB -0.839 18.116 19.000 -0.076 0.000 0.827 258 A HN 0.593 nan 8.150 nan 0.000 0.443 259 D N -0.477 119.901 120.400 -0.035 0.000 2.117 259 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 259 D C 1.816 178.116 176.300 -0.001 0.000 0.987 259 D CA 1.601 55.595 54.000 -0.010 0.000 0.829 259 D CB -0.205 40.597 40.800 0.003 0.000 0.961 259 D HN 0.597 nan 8.370 nan 0.000 0.460 260 E N -0.650 119.555 120.200 0.009 0.000 2.268 260 E HA -0.117 4.232 4.350 -0.002 0.000 0.195 260 E C 1.908 178.514 176.600 0.009 0.000 0.995 260 E CA 0.581 57.001 56.400 0.034 0.000 0.836 260 E CB -0.083 29.682 29.700 0.107 0.000 0.763 260 E HN 0.538 nan 8.360 nan 0.000 0.491 261 M N -0.981 118.605 119.600 -0.024 0.000 2.541 261 M HA 0.089 4.568 4.480 -0.002 0.000 0.252 261 M C 1.227 177.518 176.300 -0.016 0.000 1.125 261 M CA 0.754 56.038 55.300 -0.027 0.000 1.091 261 M CB 0.778 33.344 32.600 -0.056 0.000 1.420 261 M HN 0.273 nan 8.290 nan 0.000 0.486 262 G N 1.365 110.158 108.800 -0.012 0.000 2.159 262 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.227 262 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.227 262 G C -0.084 174.810 174.900 -0.010 0.000 0.986 262 G CA -0.459 44.637 45.100 -0.007 0.000 0.651 262 G HN 0.337 nan 8.290 nan 0.000 0.523 263 L N 1.097 122.309 121.223 -0.018 0.000 2.350 263 L HA 0.605 4.944 4.340 -0.002 0.000 0.275 263 L C 1.131 177.994 176.870 -0.012 0.000 1.099 263 L CA -0.796 54.033 54.840 -0.018 0.000 0.808 263 L CB 0.804 42.846 42.059 -0.030 0.000 1.149 263 L HN 0.044 nan 8.230 nan 0.000 0.442 264 R N 1.720 122.217 120.500 -0.005 0.000 2.486 264 R HA 0.640 4.979 4.340 -0.002 0.000 0.286 264 R C -1.168 175.135 176.300 0.004 0.000 0.999 264 R CA -0.763 55.338 56.100 0.001 0.000 0.993 264 R CB 2.012 32.315 30.300 0.005 0.000 1.084 264 R HN 0.305 nan 8.270 nan 0.000 0.487 265 V N 4.197 124.117 119.914 0.010 0.000 2.531 265 V HA 0.229 4.348 4.120 -0.002 0.000 0.301 265 V C -1.612 174.498 176.094 0.026 0.000 1.034 265 V CA -1.340 60.970 62.300 0.016 0.000 0.865 265 V CB 2.101 33.933 31.823 0.014 0.000 0.995 265 V HN 0.719 nan 8.190 nan 0.000 0.424 266 P HA 0.034 nan 4.420 nan 0.000 0.251 266 P C 0.992 178.315 177.300 0.038 0.000 1.223 266 P CA 0.234 63.356 63.100 0.037 0.000 0.796 266 P CB 0.613 32.345 31.700 0.053 0.000 1.068 267 Q N 1.286 121.103 119.800 0.028 0.000 2.084 267 Q HA -0.232 4.107 4.340 -0.002 0.000 0.215 267 Q C 1.408 177.420 176.000 0.021 0.000 1.020 267 Q CA 2.706 58.521 55.803 0.021 0.000 0.887 267 Q CB -1.340 27.405 28.738 0.012 0.000 0.975 267 Q HN 0.374 nan 8.270 nan 0.000 0.413 268 D N -1.653 118.756 120.400 0.014 0.000 2.301 268 D HA 0.110 4.749 4.640 -0.002 0.000 0.206 268 D C -0.476 175.831 176.300 0.011 0.000 0.979 268 D CA 0.421 54.426 54.000 0.009 0.000 0.874 268 D CB 0.767 41.566 40.800 -0.002 0.000 0.968 268 D HN 0.055 nan 8.370 nan 0.000 0.510 269 V N -0.282 119.637 119.914 0.009 0.000 2.817 269 V HA 0.376 4.495 4.120 -0.002 0.000 0.303 269 V C -0.252 175.838 176.094 -0.007 0.000 1.151 269 V CA -1.062 61.233 62.300 -0.007 0.000 0.929 269 V CB 1.940 33.736 31.823 -0.045 0.000 1.030 269 V HN -0.185 nan 8.190 nan 0.000 0.427 270 S N 2.737 118.419 115.700 -0.030 0.000 2.652 270 S HA 0.900 5.369 4.470 -0.002 0.000 0.270 270 S C -0.664 173.899 174.600 -0.061 0.000 1.243 270 S CA -0.407 57.760 58.200 -0.054 0.000 0.999 270 S CB 1.360 64.448 63.200 -0.187 0.000 0.973 270 S HN 0.670 nan 8.310 nan 0.000 0.544 271 L N 2.116 123.332 121.223 -0.012 0.000 2.549 271 L HA 0.680 5.019 4.340 -0.002 0.000 0.259 271 L C -1.537 175.377 176.870 0.072 0.000 0.934 271 L CA -0.221 54.631 54.840 0.020 0.000 0.865 271 L CB 1.693 43.763 42.059 0.019 0.000 1.352 271 L HN 0.706 nan 8.230 nan 0.000 0.410 272 I N 2.778 123.420 120.570 0.120 0.000 2.619 272 I HA 0.837 5.006 4.170 -0.002 0.000 0.292 272 I C -0.118 176.134 176.117 0.226 0.000 1.100 272 I CA -0.106 61.294 61.300 0.167 0.000 1.043 272 I CB 1.910 40.028 38.000 0.196 0.000 1.239 272 I HN 0.663 nan 8.210 nan 0.000 0.420 273 G N 4.720 113.625 108.800 0.176 0.000 2.857 273 G HA2 0.490 4.449 3.960 -0.002 0.000 0.217 273 G HA3 0.490 4.449 3.960 -0.002 0.000 0.217 273 G C -2.084 172.984 174.900 0.280 0.000 1.357 273 G CA -0.317 44.887 45.100 0.173 0.000 1.033 273 G HN 0.540 nan 8.290 nan 0.000 0.571 274 Y N -0.963 119.402 120.300 0.109 0.000 2.519 274 Y HA 0.440 4.989 4.550 -0.002 0.000 0.336 274 Y C -0.051 175.905 175.900 0.094 0.000 1.089 274 Y CA -0.291 57.893 58.100 0.140 0.000 1.025 274 Y CB 2.148 40.715 38.460 0.178 0.000 1.318 274 Y HN 0.677 nan 8.280 nan 0.000 0.452 275 D N 1.336 121.821 120.400 0.142 0.000 1.811 275 D HA -0.218 4.421 4.640 -0.002 0.000 0.252 275 D C -0.382 175.908 176.300 -0.016 0.000 0.808 275 D CA 1.231 55.301 54.000 0.115 0.000 1.333 275 D CB -0.999 39.890 40.800 0.149 0.000 1.432 275 D HN 0.587 nan 8.370 nan 0.000 0.755 276 N N 0.198 118.891 118.700 -0.011 0.000 2.725 276 N HA -0.152 4.587 4.740 -0.002 0.000 0.256 276 N C -0.282 175.227 175.510 -0.002 0.000 1.087 276 N CA 0.949 53.988 53.050 -0.018 0.000 0.690 276 N CB -1.443 37.080 38.487 0.060 0.000 0.891 276 N HN 0.560 nan 8.380 nan 0.000 0.553 277 V N -0.503 119.397 119.914 -0.023 0.000 3.237 277 V HA 0.272 4.391 4.120 -0.002 0.000 0.305 277 V C 2.057 178.139 176.094 -0.019 0.000 1.096 277 V CA 0.018 62.318 62.300 -0.001 0.000 1.130 277 V CB 0.809 32.654 31.823 0.037 0.000 1.048 277 V HN 0.384 nan 8.190 nan 0.000 0.484 278 R N 1.467 121.979 120.500 0.020 0.000 2.103 278 R HA -0.132 4.207 4.340 -0.002 0.000 0.242 278 R C 1.547 177.892 176.300 0.075 0.000 1.142 278 R CA 1.800 57.925 56.100 0.042 0.000 0.960 278 R CB -0.917 29.416 30.300 0.056 0.000 0.858 278 R HN 0.818 nan 8.270 nan 0.000 0.439 279 N N 1.026 119.782 118.700 0.092 0.000 2.515 279 N HA 0.023 4.762 4.740 -0.002 0.000 0.185 279 N C 1.500 176.963 175.510 -0.079 0.000 1.109 279 N CA 0.807 53.969 53.050 0.187 0.000 0.903 279 N CB -0.097 38.560 38.487 0.285 0.000 0.969 279 N HN 0.256 nan 8.380 nan 0.000 0.450 280 A N 1.244 123.797 122.820 -0.444 0.000 1.986 280 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 280 A C 2.217 179.376 177.584 -0.709 0.000 1.171 280 A CA 1.250 52.660 52.037 -1.046 0.000 0.640 280 A CB -0.398 18.239 19.000 -0.605 0.000 0.811 280 A HN 0.129 nan 8.150 nan 0.000 0.451 281 R N -1.278 118.970 120.500 -0.420 0.000 2.235 281 R HA -0.071 4.268 4.340 -0.002 0.000 0.213 281 R C 0.168 176.153 176.300 -0.524 0.000 1.059 281 R CA 0.945 56.758 56.100 -0.478 0.000 0.997 281 R CB -0.262 29.692 30.300 -0.578 0.000 0.884 281 R HN 0.635 nan 8.270 nan 0.000 0.462 282 Y N -0.684 119.601 120.300 -0.025 0.000 2.625 282 Y HA 0.219 4.768 4.550 -0.002 0.000 0.285 282 Y C 0.007 176.075 175.900 0.281 0.000 1.168 282 Y CA -0.623 57.538 58.100 0.102 0.000 1.250 282 Y CB 0.034 38.548 38.460 0.089 0.000 1.130 282 Y HN -0.209 nan 8.280 nan 0.000 0.526 283 F N 0.111 120.107 119.950 0.077 0.000 2.362 283 F HA 0.430 4.956 4.527 -0.002 0.000 0.311 283 F C 0.771 176.597 175.800 0.043 0.000 1.161 283 F CA -1.552 56.485 58.000 0.061 0.000 1.085 283 F CB 0.727 39.750 39.000 0.037 0.000 1.311 283 F HN -0.337 nan 8.300 nan 0.000 0.524 284 T N 3.842 118.528 114.554 0.220 0.000 2.864 284 T HA 0.383 4.732 4.350 -0.002 0.000 0.310 284 T C -2.295 172.463 174.700 0.097 0.000 1.040 284 T CA -0.932 61.242 62.100 0.124 0.000 0.977 284 T CB 1.414 70.328 68.868 0.077 0.000 0.976 284 T HN 0.231 nan 8.240 nan 0.000 0.459 285 P HA 0.555 nan 4.420 nan 0.000 0.297 285 P C -0.637 176.729 177.300 0.110 0.000 1.307 285 P CA -0.772 62.380 63.100 0.088 0.000 0.773 285 P CB 0.611 32.346 31.700 0.057 0.000 1.265 286 A N 0.578 123.427 122.820 0.049 0.000 2.537 286 A HA 0.107 4.426 4.320 -0.002 0.000 0.260 286 A C 0.258 177.834 177.584 -0.012 0.000 1.082 286 A CA -0.070 51.958 52.037 -0.014 0.000 0.765 286 A CB -1.244 17.710 19.000 -0.077 0.000 1.019 286 A HN 0.540 nan 8.150 nan 0.000 0.507 287 L N 3.624 124.824 121.223 -0.039 0.000 2.410 287 L HA 0.243 4.582 4.340 -0.002 0.000 0.273 287 L C 0.628 177.455 176.870 -0.072 0.000 1.144 287 L CA 0.689 55.513 54.840 -0.026 0.000 0.863 287 L CB 0.734 42.786 42.059 -0.012 0.000 1.140 287 L HN 0.670 nan 8.230 nan 0.000 0.463 288 T N 4.253 118.790 114.554 -0.029 0.000 2.761 288 T HA 0.416 4.765 4.350 -0.002 0.000 0.296 288 T C 0.013 174.677 174.700 -0.060 0.000 0.934 288 T CA 0.011 62.071 62.100 -0.067 0.000 1.091 288 T CB 0.525 69.371 68.868 -0.037 0.000 0.896 288 T HN 0.809 nan 8.240 nan 0.000 0.515 289 T N 2.582 117.073 114.554 -0.104 0.000 2.731 289 T HA 0.582 4.931 4.350 -0.002 0.000 0.300 289 T C -1.471 173.142 174.700 -0.144 0.000 1.283 289 T CA -0.809 61.243 62.100 -0.081 0.000 1.005 289 T CB 0.870 69.700 68.868 -0.063 0.000 1.420 289 T HN 0.274 nan 8.240 nan 0.000 0.503 290 I N 3.530 123.971 120.570 -0.216 0.000 2.315 290 I HA 0.268 4.437 4.170 -0.002 0.000 0.291 290 I C 0.471 176.400 176.117 -0.314 0.000 1.006 290 I CA -0.562 60.529 61.300 -0.350 0.000 1.265 290 I CB 0.895 38.467 38.000 -0.713 0.000 1.387 290 I HN 0.712 nan 8.210 nan 0.000 0.475 291 H N 7.213 126.145 119.070 -0.230 0.000 2.864 291 H HA 0.195 4.750 4.556 -0.002 0.000 0.281 291 H C -0.752 174.525 175.328 -0.085 0.000 1.093 291 H CA -0.220 55.745 56.048 -0.138 0.000 1.453 291 H CB 0.868 30.575 29.762 -0.092 0.000 1.462 291 H HN 0.600 nan 8.280 nan 0.000 0.480 292 Q N 7.957 127.451 119.800 -0.511 0.000 2.400 292 Q HA 0.274 4.613 4.340 -0.002 0.000 0.255 292 Q C -2.395 173.302 176.000 -0.505 0.000 1.008 292 Q CA -2.199 53.397 55.803 -0.345 0.000 0.841 292 Q CB 1.213 29.969 28.738 0.030 0.000 1.220 292 Q HN 0.504 nan 8.270 nan 0.000 0.474 293 P HA -0.102 nan 4.420 nan 0.000 0.250 293 P C -0.487 176.738 177.300 -0.126 0.000 1.198 293 P CA 0.452 63.399 63.100 -0.256 0.000 1.118 293 P CB 0.624 32.292 31.700 -0.054 0.000 1.208 294 K N 1.570 121.897 120.400 -0.122 0.000 2.099 294 K HA 0.010 4.329 4.320 -0.002 0.000 0.203 294 K C 0.020 176.574 176.600 -0.078 0.000 1.047 294 K CA 0.924 57.143 56.287 -0.112 0.000 0.963 294 K CB 0.098 32.517 32.500 -0.135 0.000 0.759 294 K HN 0.354 nan 8.250 nan 0.000 0.451 295 D N 0.757 121.126 120.400 -0.051 0.000 2.631 295 D HA 0.087 4.726 4.640 -0.002 0.000 0.227 295 D C 0.274 176.561 176.300 -0.022 0.000 1.146 295 D CA 0.162 54.135 54.000 -0.044 0.000 1.009 295 D CB 0.726 41.504 40.800 -0.036 0.000 1.057 295 D HN -0.008 nan 8.370 nan 0.000 0.509 296 S N 0.119 115.804 115.700 -0.025 0.000 2.323 296 S HA 0.043 4.512 4.470 -0.002 0.000 0.233 296 S C 1.177 175.768 174.600 -0.015 0.000 0.898 296 S CA -0.303 57.893 58.200 -0.007 0.000 1.321 296 S CB -0.545 62.666 63.200 0.018 0.000 0.921 296 S HN 0.292 nan 8.310 nan 0.000 0.398 297 L N 1.626 122.834 121.223 -0.026 0.000 2.217 297 L HA 0.187 4.526 4.340 -0.002 0.000 0.211 297 L C 2.359 179.206 176.870 -0.039 0.000 1.107 297 L CA 1.579 56.401 54.840 -0.030 0.000 0.783 297 L CB -0.470 41.581 42.059 -0.012 0.000 0.919 297 L HN 0.562 nan 8.230 nan 0.000 0.442 298 G N -0.977 107.795 108.800 -0.047 0.000 2.411 298 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.213 298 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.213 298 G C 1.377 176.263 174.900 -0.023 0.000 1.166 298 G CA 0.382 45.448 45.100 -0.056 0.000 0.802 298 G HN 0.405 nan 8.290 nan 0.000 0.533 299 E N 0.217 120.403 120.200 -0.024 0.000 2.204 299 E HA -0.117 4.232 4.350 -0.002 0.000 0.195 299 E C 2.172 178.816 176.600 0.073 0.000 0.990 299 E CA 1.384 57.794 56.400 0.016 0.000 0.821 299 E CB -0.114 29.584 29.700 -0.004 0.000 0.750 299 E HN 0.334 nan 8.360 nan 0.000 0.477 300 T N 0.303 114.872 114.554 0.024 0.000 2.770 300 T HA 0.001 4.350 4.350 -0.002 0.000 0.263 300 T C 1.844 176.541 174.700 -0.006 0.000 1.039 300 T CA 1.214 63.317 62.100 0.005 0.000 1.142 300 T CB -0.217 68.638 68.868 -0.022 0.000 0.868 300 T HN 0.347 nan 8.240 nan 0.000 0.435 301 A N 1.089 123.901 122.820 -0.013 0.000 1.940 301 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 301 A C 1.973 179.555 177.584 -0.004 0.000 1.176 301 A CA 1.383 53.401 52.037 -0.032 0.000 0.631 301 A CB -0.930 18.042 19.000 -0.047 0.000 0.814 301 A HN 0.479 nan 8.150 nan 0.000 0.446 302 F N 1.527 121.411 119.950 -0.110 0.000 2.026 302 F HA -0.229 4.297 4.527 -0.002 0.000 0.296 302 F C 1.988 177.720 175.800 -0.114 0.000 1.133 302 F CA 2.211 60.134 58.000 -0.128 0.000 1.188 302 F CB -0.961 37.954 39.000 -0.142 0.000 0.968 302 F HN 0.354 nan 8.300 nan 0.000 0.476 303 N N 0.029 118.636 118.700 -0.156 0.000 2.137 303 N HA -0.296 4.443 4.740 -0.002 0.000 0.190 303 N C 2.043 177.419 175.510 -0.223 0.000 1.017 303 N CA 1.556 54.462 53.050 -0.240 0.000 0.859 303 N CB -0.348 38.107 38.487 -0.053 0.000 1.002 303 N HN 0.407 nan 8.380 nan 0.000 0.428 304 M N 0.470 119.982 119.600 -0.147 0.000 2.159 304 M HA -0.134 4.345 4.480 -0.002 0.000 0.263 304 M C 1.971 178.183 176.300 -0.147 0.000 1.063 304 M CA 1.188 56.416 55.300 -0.121 0.000 1.110 304 M CB 0.070 32.617 32.600 -0.089 0.000 1.374 304 M HN 0.160 nan 8.290 nan 0.000 0.411 305 L N 0.508 121.614 121.223 -0.196 0.000 1.994 305 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 305 L C 1.988 178.728 176.870 -0.217 0.000 1.071 305 L CA 1.643 56.368 54.840 -0.190 0.000 0.745 305 L CB -0.841 41.096 42.059 -0.204 0.000 0.892 305 L HN 0.244 nan 8.230 nan 0.000 0.431 306 L N -0.288 120.721 121.223 -0.357 0.000 1.990 306 L HA -0.285 4.054 4.340 -0.002 0.000 0.213 306 L C 2.463 179.239 176.870 -0.158 0.000 1.072 306 L CA 2.046 56.713 54.840 -0.288 0.000 0.755 306 L CB -1.895 39.920 42.059 -0.406 0.000 0.889 306 L HN 0.439 nan 8.230 nan 0.000 0.432 307 D N -0.042 120.267 120.400 -0.151 0.000 2.133 307 D HA -0.248 4.390 4.640 -0.002 0.000 0.195 307 D C 2.320 178.580 176.300 -0.066 0.000 0.997 307 D CA 1.198 55.143 54.000 -0.090 0.000 0.840 307 D CB 0.075 40.826 40.800 -0.082 0.000 0.947 307 D HN 0.192 nan 8.370 nan 0.000 0.452 308 R N -0.553 119.903 120.500 -0.073 0.000 2.200 308 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 308 R C 2.259 178.541 176.300 -0.030 0.000 1.127 308 R CA 1.038 57.111 56.100 -0.045 0.000 0.989 308 R CB -0.095 30.178 30.300 -0.045 0.000 0.869 308 R HN 0.347 nan 8.270 nan 0.000 0.459 309 I N -2.115 118.432 120.570 -0.038 0.000 2.947 309 I HA -0.035 4.134 4.170 -0.002 0.000 0.263 309 I C 1.639 177.752 176.117 -0.007 0.000 1.130 309 I CA 0.603 61.895 61.300 -0.014 0.000 1.448 309 I CB -0.063 37.933 38.000 -0.006 0.000 1.222 309 I HN -0.125 nan 8.210 nan 0.000 0.453 310 V N 1.473 121.377 119.914 -0.017 0.000 2.256 310 V HA -0.149 3.970 4.120 -0.002 0.000 0.240 310 V C 1.861 177.950 176.094 -0.009 0.000 1.036 310 V CA 2.446 64.742 62.300 -0.008 0.000 1.008 310 V CB -0.686 31.131 31.823 -0.010 0.000 0.648 310 V HN 0.567 nan 8.190 nan 0.000 0.453 311 N N -0.389 118.299 118.700 -0.019 0.000 2.521 311 N HA 0.004 4.743 4.740 -0.002 0.000 0.188 311 N C 0.064 175.567 175.510 -0.012 0.000 1.146 311 N CA 0.084 53.125 53.050 -0.015 0.000 0.893 311 N CB 0.001 38.475 38.487 -0.021 0.000 0.975 311 N HN 0.448 nan 8.380 nan 0.000 0.451 312 K N 0.357 120.750 120.400 -0.012 0.000 3.096 312 K HA -0.212 4.107 4.320 -0.002 0.000 0.266 312 K C -0.765 175.831 176.600 -0.007 0.000 1.043 312 K CA 0.294 56.577 56.287 -0.006 0.000 0.758 312 K CB -1.081 31.420 32.500 0.000 0.000 1.260 312 K HN 0.309 nan 8.250 nan 0.000 0.481 313 R N 1.435 121.926 120.500 -0.015 0.000 3.206 313 R HA -0.031 4.308 4.340 -0.002 0.000 0.209 313 R C 1.214 177.509 176.300 -0.008 0.000 1.632 313 R CA 0.231 56.323 56.100 -0.014 0.000 1.234 313 R CB 0.144 30.430 30.300 -0.023 0.000 1.270 313 R HN 0.336 nan 8.270 nan 0.000 0.665 314 E N 1.819 122.019 120.200 0.001 0.000 2.160 314 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 314 E C -0.323 176.287 176.600 0.018 0.000 0.991 314 E CA 1.065 57.472 56.400 0.011 0.000 0.810 314 E CB 0.291 29.998 29.700 0.011 0.000 0.742 314 E HN 0.552 nan 8.360 nan 0.000 0.466 315 E N 1.129 121.334 120.200 0.009 0.000 2.398 315 E HA 0.143 4.492 4.350 -0.002 0.000 0.263 315 E C -2.166 174.436 176.600 0.003 0.000 1.046 315 E CA -1.721 54.685 56.400 0.010 0.000 0.908 315 E CB 0.275 29.976 29.700 0.002 0.000 0.963 315 E HN 0.053 nan 8.360 nan 0.000 0.431 316 P HA 0.095 nan 4.420 nan 0.000 0.275 316 P C -0.539 176.741 177.300 -0.034 0.000 1.266 316 P CA -0.297 62.792 63.100 -0.018 0.000 0.793 316 P CB 0.658 32.347 31.700 -0.018 0.000 1.074 317 Q N -0.739 119.028 119.800 -0.056 0.000 2.605 317 Q HA 0.526 4.865 4.340 -0.002 0.000 0.296 317 Q C -1.170 174.786 176.000 -0.073 0.000 1.056 317 Q CA -0.585 55.184 55.803 -0.057 0.000 0.778 317 Q CB 2.265 30.968 28.738 -0.058 0.000 1.497 317 Q HN 0.217 nan 8.270 nan 0.000 0.443 318 S N 1.543 117.204 115.700 -0.065 0.000 2.640 318 S HA 0.451 4.920 4.470 -0.002 0.000 0.320 318 S C -0.340 174.214 174.600 -0.077 0.000 1.097 318 S CA -0.585 57.570 58.200 -0.074 0.000 1.092 318 S CB 0.169 63.337 63.200 -0.054 0.000 0.988 318 S HN 0.383 nan 8.310 nan 0.000 0.470 319 I N 3.284 123.790 120.570 -0.105 0.000 2.276 319 I HA 0.457 4.626 4.170 -0.002 0.000 0.290 319 I C 0.307 176.362 176.117 -0.102 0.000 1.109 319 I CA -0.252 60.986 61.300 -0.104 0.000 1.229 319 I CB -0.066 37.854 38.000 -0.133 0.000 1.452 319 I HN 0.587 nan 8.210 nan 0.000 0.497 320 E N 5.488 125.632 120.200 -0.092 0.000 2.191 320 E HA 0.694 5.043 4.350 -0.002 0.000 0.274 320 E C -1.053 175.425 176.600 -0.204 0.000 0.948 320 E CA -0.583 55.737 56.400 -0.133 0.000 0.802 320 E CB 2.813 32.442 29.700 -0.118 0.000 1.137 320 E HN 0.570 nan 8.360 nan 0.000 0.397 321 V N 0.522 120.254 119.914 -0.304 0.000 3.165 321 V HA 0.643 4.762 4.120 -0.002 0.000 0.309 321 V C -1.167 174.580 176.094 -0.578 0.000 1.267 321 V CA -0.777 61.321 62.300 -0.337 0.000 1.067 321 V CB 2.175 33.942 31.823 -0.093 0.000 1.082 321 V HN 0.752 nan 8.190 nan 0.000 0.451 322 H N -0.213 118.899 119.070 0.071 0.000 2.851 322 H HA 0.645 5.200 4.556 -0.002 0.000 0.372 322 H C -2.842 172.538 175.328 0.085 0.000 1.158 322 H CA -1.558 54.540 56.048 0.083 0.000 1.159 322 H CB 2.311 32.116 29.762 0.072 0.000 1.757 322 H HN 0.570 nan 8.280 nan 0.000 0.546 323 P HA 0.348 nan 4.420 nan 0.000 0.276 323 P C -0.655 176.715 177.300 0.117 0.000 1.252 323 P CA -0.645 62.531 63.100 0.127 0.000 0.802 323 P CB 1.307 33.084 31.700 0.128 0.000 1.035 324 R N 0.410 120.953 120.500 0.072 0.000 2.536 324 R HA 0.461 4.800 4.340 -0.002 0.000 0.269 324 R C -0.896 175.391 176.300 -0.022 0.000 1.113 324 R CA -0.983 55.144 56.100 0.045 0.000 0.948 324 R CB 0.956 31.297 30.300 0.069 0.000 1.237 324 R HN 0.250 nan 8.270 nan 0.000 0.441 325 L N 4.024 125.207 121.223 -0.066 0.000 2.410 325 L HA 0.332 4.670 4.340 -0.002 0.000 0.273 325 L C -0.695 176.082 176.870 -0.155 0.000 1.152 325 L CA 0.013 54.764 54.840 -0.148 0.000 0.855 325 L CB 0.655 42.595 42.059 -0.199 0.000 1.129 325 L HN 0.691 nan 8.230 nan 0.000 0.463 326 I N 5.306 125.769 120.570 -0.178 0.000 2.390 326 I HA 0.311 4.479 4.170 -0.002 0.000 0.283 326 I C 0.288 176.287 176.117 -0.196 0.000 1.016 326 I CA -0.485 60.720 61.300 -0.159 0.000 1.151 326 I CB 1.303 39.224 38.000 -0.131 0.000 1.293 326 I HN 0.596 nan 8.210 nan 0.000 0.458 327 E N 5.843 125.932 120.200 -0.185 0.000 2.259 327 E HA 0.387 4.736 4.350 -0.002 0.000 0.281 327 E C 0.068 176.612 176.600 -0.094 0.000 1.037 327 E CA -0.017 56.285 56.400 -0.164 0.000 0.854 327 E CB 1.668 31.307 29.700 -0.102 0.000 1.051 327 E HN 0.501 nan 8.360 nan 0.000 0.409 328 R N 2.256 122.716 120.500 -0.066 0.000 2.876 328 R HA 0.401 4.740 4.340 -0.002 0.000 0.096 328 R C 0.220 176.517 176.300 -0.005 0.000 0.685 328 R CA -0.657 55.414 56.100 -0.049 0.000 0.490 328 R CB 0.354 30.607 30.300 -0.080 0.000 0.464 328 R HN 0.111 nan 8.270 nan 0.000 0.332 329 R N 0.171 120.671 120.500 0.000 0.000 2.596 329 R HA 0.166 4.505 4.340 -0.002 0.000 0.369 329 R C 0.472 176.797 176.300 0.042 0.000 1.042 329 R CA 0.102 56.217 56.100 0.024 0.000 1.120 329 R CB 0.962 31.271 30.300 0.015 0.000 1.353 329 R HN 0.445 nan 8.270 nan 0.000 0.564 330 S N -2.044 113.686 115.700 0.050 0.000 2.540 330 S HA 0.220 4.689 4.470 -0.002 0.000 0.218 330 S C 0.417 175.059 174.600 0.070 0.000 0.977 330 S CA -0.364 57.872 58.200 0.060 0.000 0.918 330 S CB 0.541 63.780 63.200 0.066 0.000 0.806 330 S HN -0.091 nan 8.310 nan 0.000 0.496 331 V N 1.528 121.501 119.914 0.099 0.000 2.540 331 V HA 0.858 4.977 4.120 -0.002 0.000 0.302 331 V C 0.063 176.229 176.094 0.119 0.000 1.035 331 V CA -0.465 61.908 62.300 0.122 0.000 0.873 331 V CB 1.295 33.257 31.823 0.232 0.000 0.992 331 V HN 0.531 nan 8.190 nan 0.000 0.428 332 A N 2.761 125.661 122.820 0.134 0.000 2.387 332 A HA 0.792 5.111 4.320 -0.002 0.000 0.298 332 A C -0.791 176.889 177.584 0.159 0.000 1.165 332 A CA -0.716 51.391 52.037 0.117 0.000 0.814 332 A CB 0.942 19.994 19.000 0.086 0.000 1.357 332 A HN 0.706 nan 8.150 nan 0.000 0.443 333 D N 0.371 120.790 120.400 0.030 0.000 2.443 333 D HA 0.426 5.065 4.640 -0.002 0.000 0.239 333 D C 0.583 176.753 176.300 -0.216 0.000 1.136 333 D CA 1.144 55.098 54.000 -0.076 0.000 0.879 333 D CB 1.071 41.817 40.800 -0.090 0.000 1.195 333 D HN 0.710 nan 8.370 nan 0.000 0.443 334 G N 1.291 109.801 108.800 -0.483 0.000 2.491 334 G HA2 0.365 4.324 3.960 -0.002 0.000 0.327 334 G HA3 0.365 4.324 3.960 -0.002 0.000 0.327 334 G C -1.631 173.055 174.900 -0.357 0.000 1.189 334 G CA -1.051 43.601 45.100 -0.748 0.000 0.956 334 G HN 0.239 nan 8.290 nan 0.000 0.491 335 P HA -0.070 nan 4.420 nan 0.000 0.221 335 P C 0.453 177.462 177.300 -0.485 0.000 1.145 335 P CA 0.902 63.776 63.100 -0.376 0.000 0.795 335 P CB 0.093 31.519 31.700 -0.456 0.000 0.775 336 F N -0.084 119.787 119.950 -0.133 0.000 2.898 336 F HA 0.260 4.786 4.527 -0.002 0.000 0.290 336 F C 1.799 177.415 175.800 -0.307 0.000 1.195 336 F CA -0.242 57.705 58.000 -0.089 0.000 1.387 336 F CB -0.263 38.790 39.000 0.088 0.000 0.976 336 F HN -0.283 nan 8.300 nan 0.000 0.510 337 R N -0.194 120.184 120.500 -0.202 0.000 2.325 337 R HA -0.036 4.303 4.340 -0.002 0.000 0.214 337 R C 0.241 176.391 176.300 -0.250 0.000 0.961 337 R CA 0.179 56.100 56.100 -0.298 0.000 1.086 337 R CB -0.301 29.874 30.300 -0.208 0.000 1.037 337 R HN 0.163 nan 8.270 nan 0.000 0.493 338 D N 1.112 121.434 120.400 -0.131 0.000 3.032 338 D HA -0.051 4.588 4.640 -0.002 0.000 0.241 338 D C -1.152 175.270 176.300 0.204 0.000 1.196 338 D CA -0.063 53.955 54.000 0.030 0.000 0.927 338 D CB -0.513 40.335 40.800 0.081 0.000 1.129 338 D HN 0.228 nan 8.370 nan 0.000 0.458 339 Y N -1.189 119.129 120.300 0.030 0.000 2.051 339 Y HA 0.166 4.715 4.550 -0.002 0.000 0.311 339 Y C -0.913 174.995 175.900 0.012 0.000 1.253 339 Y CA -1.493 56.622 58.100 0.025 0.000 1.608 339 Y CB -0.638 37.843 38.460 0.035 0.000 1.293 339 Y HN 0.192 nan 8.280 nan 0.000 0.374 340 R N 1.316 121.855 120.500 0.065 0.000 0.913 340 R HA -0.020 4.319 4.340 -0.002 0.000 0.433 340 R C -1.811 174.461 176.300 -0.047 0.000 1.364 340 R CA -0.268 55.842 56.100 0.017 0.000 1.039 340 R CB -0.351 29.971 30.300 0.037 0.000 3.164 340 R HN 0.912 nan 8.270 nan 0.000 0.522 341 R N 0.000 120.484 120.500 -0.027 0.000 2.786 341 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 341 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 341 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535