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 2zrq_1_A DATA FIRST_RESID 81 DATA SEQUENCE QPAQTIPWGI ERVKAPSVWS ITDGSVSVIQ VAVLDTGVDY DHPDLAANIA DATA SEQUENCE WcVSTLRGKV STKLRDcADQ NGHGTHVIGT IAALNNDIGV VGVAPGVQIY DATA SEQUENCE SVRVLDARGS GSYSDIAIGI EQAILGPDGV ADKDGDGIIA GDPDDDAAEV DATA SEQUENCE ISMSLGGPAD DSYLYDMIIQ AYNAGIVIVA ASGNEGAPSP SYPAAYPEVI DATA SEQUENCE AVGAIDSNDN IASFSNRQPE VSAPGVDILS TYPDDSYETL MGTAMATPHV DATA SEQUENCE SGVVALIQAA YYQKYGKILP VGTFDDISKN TVRGILHITA DDLGPTGWDA DATA SEQUENCE DYGYGVVRAA LAVQAALG 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 81 Q HA 0.000 nan 4.340 nan 0.000 0.214 81 Q C 0.000 176.018 176.000 0.029 0.000 1.003 81 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 81 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 82 P HA 0.406 nan 4.420 nan 0.000 0.272 82 P C -0.727 176.531 177.300 -0.070 0.000 1.223 82 P CA -0.342 62.727 63.100 -0.052 0.000 0.784 82 P CB 0.462 32.090 31.700 -0.121 0.000 0.923 83 A N 1.877 124.665 122.820 -0.053 0.000 2.498 83 A HA 0.058 4.428 4.320 0.083 0.000 0.239 83 A C 0.589 178.135 177.584 -0.064 0.000 1.068 83 A CA -0.271 51.742 52.037 -0.041 0.000 0.766 83 A CB -0.289 18.698 19.000 -0.022 0.000 1.003 83 A HN 0.695 nan 8.150 nan 0.000 0.497 84 Q N 0.714 120.489 119.800 -0.041 0.000 2.286 84 Q HA 0.244 4.634 4.340 0.083 0.000 0.290 84 Q C 0.046 176.029 176.000 -0.028 0.000 1.049 84 Q CA 0.767 56.546 55.803 -0.040 0.000 0.923 84 Q CB 0.360 29.095 28.738 -0.006 0.000 1.183 84 Q HN 0.762 nan 8.270 nan 0.000 0.383 85 T N 3.948 118.479 114.554 -0.040 0.000 2.908 85 T HA 0.541 4.940 4.350 0.083 0.000 0.290 85 T C -0.606 174.113 174.700 0.031 0.000 1.034 85 T CA -0.753 61.346 62.100 -0.001 0.000 1.010 85 T CB 0.660 69.521 68.868 -0.011 0.000 1.068 85 T HN 0.562 nan 8.240 nan 0.000 0.481 86 I N 5.439 126.048 120.570 0.064 0.000 2.291 86 I HA 0.296 4.515 4.170 0.083 0.000 0.290 86 I C -1.988 174.183 176.117 0.091 0.000 1.050 86 I CA -2.106 59.250 61.300 0.092 0.000 1.245 86 I CB 1.227 39.297 38.000 0.116 0.000 1.405 86 I HN 0.471 nan 8.210 nan 0.000 0.478 87 P HA -0.098 nan 4.420 nan 0.000 0.266 87 P C 0.925 178.260 177.300 0.058 0.000 1.195 87 P CA -0.243 62.892 63.100 0.059 0.000 0.768 87 P CB 0.336 32.030 31.700 -0.010 0.000 0.838 88 W N 2.573 123.919 121.300 0.077 0.000 2.350 88 W HA -0.110 4.532 4.660 -0.030 0.000 0.289 88 W C 1.187 177.746 176.519 0.067 0.000 1.215 88 W CA 1.286 58.665 57.345 0.057 0.000 1.236 88 W CB -1.979 27.504 29.460 0.038 0.000 1.130 88 W HN 0.405 nan 8.180 nan 0.000 0.541 89 G N 1.987 110.302 108.800 -0.808 0.000 2.422 89 G HA2 -0.174 3.836 3.960 0.083 0.000 0.218 89 G HA3 -0.174 3.836 3.960 0.083 0.000 0.218 89 G C 1.494 176.304 174.900 -0.149 0.000 1.140 89 G CA 1.185 45.794 45.100 -0.818 0.000 0.775 89 G HN 0.134 nan 8.290 nan 0.000 0.545 90 I N 1.129 121.705 120.570 0.010 0.000 2.252 90 I HA -0.066 4.154 4.170 0.083 0.000 0.245 90 I C 2.561 178.702 176.117 0.040 0.000 1.102 90 I CA 0.943 62.299 61.300 0.094 0.000 1.385 90 I CB -0.883 37.190 38.000 0.121 0.000 1.064 90 I HN 0.210 nan 8.210 nan 0.000 0.414 91 E N 0.582 120.803 120.200 0.034 0.000 2.072 91 E HA -0.229 4.170 4.350 0.083 0.000 0.191 91 E C 2.224 178.845 176.600 0.036 0.000 0.985 91 E CA 0.794 57.206 56.400 0.019 0.000 0.801 91 E CB -0.329 29.409 29.700 0.062 0.000 0.750 91 E HN 0.247 nan 8.360 nan 0.000 0.452 92 R N 1.431 121.979 120.500 0.081 0.000 2.103 92 R HA -0.134 4.256 4.340 0.083 0.000 0.242 92 R C 2.187 178.509 176.300 0.036 0.000 1.142 92 R CA 1.510 57.668 56.100 0.098 0.000 0.960 92 R CB -0.678 29.728 30.300 0.177 0.000 0.858 92 R HN 0.218 nan 8.270 nan 0.000 0.439 93 V N -1.658 118.265 119.914 0.015 0.000 3.620 93 V HA 0.247 4.416 4.120 0.083 0.000 0.286 93 V C -0.258 175.840 176.094 0.007 0.000 1.288 93 V CA -0.105 62.210 62.300 0.026 0.000 1.178 93 V CB -0.529 31.333 31.823 0.065 0.000 0.986 93 V HN 0.266 nan 8.190 nan 0.000 0.431 94 K N -0.367 120.019 120.400 -0.024 0.000 3.125 94 K HA -0.235 4.134 4.320 0.083 0.000 0.268 94 K C 0.959 177.477 176.600 -0.136 0.000 1.078 94 K CA 0.978 57.221 56.287 -0.073 0.000 0.775 94 K CB -2.238 30.234 32.500 -0.047 0.000 1.253 94 K HN 0.882 nan 8.250 nan 0.000 0.486 95 A N -0.139 122.574 122.820 -0.178 0.000 1.903 95 A HA 0.077 4.446 4.320 0.083 0.000 0.213 95 A C -0.566 176.479 177.584 -0.899 0.000 1.185 95 A CA 0.739 52.611 52.037 -0.274 0.000 0.628 95 A CB -0.459 18.554 19.000 0.022 0.000 0.830 95 A HN 0.271 nan 8.150 nan 0.000 0.446 96 P HA -0.169 nan 4.420 nan 0.000 0.216 96 P C 1.746 178.476 177.300 -0.950 0.000 1.150 96 P CA 2.033 64.092 63.100 -1.736 0.000 0.837 96 P CB -0.138 31.022 31.700 -0.901 0.000 0.786 97 S N -1.627 113.768 115.700 -0.508 0.000 2.555 97 S HA -0.052 4.468 4.470 0.083 0.000 0.230 97 S C 1.726 176.211 174.600 -0.193 0.000 0.978 97 S CA 0.717 58.758 58.200 -0.263 0.000 0.934 97 S CB -1.388 61.713 63.200 -0.165 0.000 0.766 97 S HN -0.048 nan 8.310 nan 0.000 0.533 98 V N -0.013 119.743 119.914 -0.264 0.000 2.788 98 V HA 0.009 4.179 4.120 0.083 0.000 0.251 98 V C 2.199 178.339 176.094 0.076 0.000 1.068 98 V CA 0.756 63.008 62.300 -0.079 0.000 1.090 98 V CB -0.925 30.881 31.823 -0.028 0.000 0.710 98 V HN 0.586 nan 8.190 nan 0.000 0.467 99 W N 1.201 122.508 121.300 0.012 0.000 2.331 99 W HA -0.202 4.516 4.660 0.097 0.000 0.291 99 W C 2.897 179.421 176.519 0.008 0.000 1.214 99 W CA 1.614 58.965 57.345 0.009 0.000 1.228 99 W CB -1.675 27.789 29.460 0.007 0.000 1.135 99 W HN 0.534 nan 8.180 nan 0.000 0.537 100 S N -0.012 115.805 115.700 0.196 0.000 2.382 100 S HA -0.177 4.342 4.470 0.083 0.000 0.228 100 S C 1.812 176.462 174.600 0.084 0.000 1.027 100 S CA 1.410 59.677 58.200 0.113 0.000 0.991 100 S CB -0.876 62.365 63.200 0.069 0.000 0.823 100 S HN 0.239 nan 8.310 nan 0.000 0.469 101 I N 0.824 121.442 120.570 0.080 0.000 2.110 101 I HA 0.020 4.240 4.170 0.083 0.000 0.236 101 I C 1.381 177.549 176.117 0.085 0.000 1.068 101 I CA 1.216 62.555 61.300 0.066 0.000 1.333 101 I CB -0.302 37.730 38.000 0.055 0.000 1.054 101 I HN 0.372 nan 8.210 nan 0.000 0.402 102 T N -0.210 114.421 114.554 0.128 0.000 3.012 102 T HA 0.150 4.549 4.350 0.083 0.000 0.330 102 T C -1.022 173.792 174.700 0.191 0.000 1.321 102 T CA -0.753 61.423 62.100 0.125 0.000 1.067 102 T CB 1.259 70.188 68.868 0.101 0.000 1.235 102 T HN 0.356 nan 8.240 nan 0.000 0.479 103 D N 1.706 122.164 120.400 0.097 0.000 2.342 103 D HA 0.303 4.993 4.640 0.083 0.000 0.221 103 D C 1.462 177.740 176.300 -0.036 0.000 1.101 103 D CA 0.616 54.607 54.000 -0.015 0.000 0.837 103 D CB -0.178 40.440 40.800 -0.304 0.000 0.938 103 D HN 1.153 nan 8.370 nan 0.000 0.508 104 G N 0.587 109.400 108.800 0.023 0.000 2.176 104 G HA2 -0.311 3.698 3.960 0.083 0.000 0.232 104 G HA3 -0.311 3.698 3.960 0.083 0.000 0.232 104 G C 0.720 175.606 174.900 -0.024 0.000 0.986 104 G CA 0.299 45.402 45.100 0.004 0.000 0.643 104 G HN 0.737 nan 8.290 nan 0.000 0.522 105 S N 0.077 115.760 115.700 -0.028 0.000 3.227 105 S HA 0.514 5.033 4.470 0.083 0.000 0.249 105 S C 0.445 175.038 174.600 -0.011 0.000 1.322 105 S CA 0.206 58.388 58.200 -0.030 0.000 1.253 105 S CB 0.481 63.660 63.200 -0.036 0.000 1.076 105 S HN 0.850 nan 8.310 nan 0.000 0.471 106 V N 3.115 123.024 119.914 -0.009 0.000 2.383 106 V HA 0.226 4.395 4.120 0.083 0.000 0.275 106 V C 1.544 177.597 176.094 -0.068 0.000 1.036 106 V CA -0.011 62.288 62.300 -0.003 0.000 0.889 106 V CB 0.928 32.777 31.823 0.044 0.000 0.985 106 V HN 0.770 nan 8.190 nan 0.000 0.459 107 S N 4.021 119.686 115.700 -0.059 0.000 2.442 107 S HA -0.121 4.398 4.470 0.083 0.000 0.236 107 S C 1.676 176.200 174.600 -0.127 0.000 1.007 107 S CA 1.466 59.624 58.200 -0.071 0.000 0.965 107 S CB -0.109 63.071 63.200 -0.034 0.000 0.773 107 S HN 0.573 nan 8.310 nan 0.000 0.504 108 V N 1.350 121.124 119.914 -0.233 0.000 2.970 108 V HA 0.189 4.359 4.120 0.083 0.000 0.260 108 V C 0.400 176.342 176.094 -0.253 0.000 1.100 108 V CA 0.653 62.768 62.300 -0.308 0.000 1.122 108 V CB -0.463 30.975 31.823 -0.640 0.000 0.721 108 V HN 0.452 nan 8.190 nan 0.000 0.483 109 I N 1.332 121.773 120.570 -0.216 0.000 2.342 109 I HA 0.480 4.699 4.170 0.083 0.000 0.291 109 I C -0.284 175.722 176.117 -0.184 0.000 1.010 109 I CA 0.011 61.208 61.300 -0.171 0.000 1.308 109 I CB 0.998 38.928 38.000 -0.117 0.000 1.400 109 I HN 0.303 nan 8.210 nan 0.000 0.488 110 Q N 4.229 123.888 119.800 -0.236 0.000 2.397 110 Q HA 0.587 4.976 4.340 0.083 0.000 0.275 110 Q C -1.031 174.793 176.000 -0.294 0.000 1.090 110 Q CA -0.615 54.960 55.803 -0.380 0.000 0.809 110 Q CB 3.121 31.358 28.738 -0.835 0.000 1.362 110 Q HN 0.399 nan 8.270 nan 0.000 0.431 111 V N 1.291 121.055 119.914 -0.249 0.000 2.357 111 V HA 0.776 4.945 4.120 0.083 0.000 0.284 111 V C -0.581 175.467 176.094 -0.075 0.000 1.018 111 V CA -0.868 61.361 62.300 -0.118 0.000 0.841 111 V CB 1.316 33.103 31.823 -0.060 0.000 0.991 111 V HN 0.845 nan 8.190 nan 0.000 0.437 112 A N 5.222 128.055 122.820 0.021 0.000 2.289 112 A HA 0.717 5.086 4.320 0.083 0.000 0.298 112 A C -0.418 177.231 177.584 0.108 0.000 1.208 112 A CA -0.349 51.778 52.037 0.150 0.000 0.845 112 A CB 0.718 19.878 19.000 0.267 0.000 1.125 112 A HN 0.688 nan 8.150 nan 0.000 0.517 113 V N 4.427 124.402 119.914 0.101 0.000 2.334 113 V HA 0.259 4.429 4.120 0.083 0.000 0.281 113 V C -0.725 175.412 176.094 0.072 0.000 1.016 113 V CA -0.327 62.018 62.300 0.075 0.000 0.832 113 V CB 0.966 32.819 31.823 0.051 0.000 0.999 113 V HN 0.705 nan 8.190 nan 0.000 0.439 114 L N 5.639 126.909 121.223 0.079 0.000 2.259 114 L HA 0.625 5.014 4.340 0.083 0.000 0.288 114 L C 0.139 177.055 176.870 0.076 0.000 1.051 114 L CA 0.856 55.736 54.840 0.067 0.000 0.824 114 L CB 0.431 42.537 42.059 0.079 0.000 1.206 114 L HN 0.698 nan 8.230 nan 0.000 0.429 115 D N -0.327 120.110 120.400 0.061 0.000 3.309 115 D HA 0.146 4.835 4.640 0.083 0.000 0.335 115 D C 0.634 176.966 176.300 0.052 0.000 1.393 115 D CA 0.335 54.390 54.000 0.092 0.000 0.963 115 D CB 1.641 42.523 40.800 0.136 0.000 1.431 115 D HN 0.331 nan 8.370 nan 0.000 0.583 116 T N -1.224 113.373 114.554 0.072 0.000 3.160 116 T HA 0.459 4.858 4.350 0.083 0.000 0.257 116 T C 1.005 175.707 174.700 0.005 0.000 1.147 116 T CA 1.059 63.173 62.100 0.024 0.000 1.064 116 T CB -0.057 68.827 68.868 0.027 0.000 0.949 116 T HN 0.808 nan 8.240 nan 0.000 0.526 117 G N -0.261 108.544 108.800 0.008 0.000 2.373 117 G HA2 0.228 4.237 3.960 0.083 0.000 0.634 117 G HA3 0.228 4.237 3.960 0.083 0.000 0.634 117 G C -1.369 173.533 174.900 0.004 0.000 1.267 117 G CA -0.463 44.635 45.100 -0.004 0.000 1.008 117 G HN 0.918 nan 8.290 nan 0.000 0.497 118 V N -0.266 119.659 119.914 0.019 0.000 2.971 118 V HA 0.650 4.819 4.120 0.083 0.000 0.309 118 V C -0.910 175.197 176.094 0.022 0.000 1.130 118 V CA -0.154 62.155 62.300 0.015 0.000 0.964 118 V CB 1.986 33.830 31.823 0.034 0.000 1.029 118 V HN 1.087 nan 8.190 nan 0.000 0.427 119 D N 4.134 124.503 120.400 -0.051 0.000 2.441 119 D HA 0.071 4.760 4.640 0.083 0.000 0.243 119 D C 0.928 177.143 176.300 -0.142 0.000 1.257 119 D CA 0.178 54.099 54.000 -0.133 0.000 1.027 119 D CB 0.094 40.834 40.800 -0.099 0.000 1.084 119 D HN 0.631 nan 8.370 nan 0.000 0.514 120 Y N 1.082 121.384 120.300 0.004 0.000 2.421 120 Y HA -0.052 4.547 4.550 0.082 0.000 0.292 120 Y C 1.132 177.050 175.900 0.030 0.000 1.136 120 Y CA 0.874 58.982 58.100 0.013 0.000 1.255 120 Y CB -0.270 38.192 38.460 0.004 0.000 0.991 120 Y HN 0.161 nan 8.280 nan 0.000 0.552 121 D N -0.963 119.230 120.400 -0.344 0.000 2.424 121 D HA 0.013 4.702 4.640 0.083 0.000 0.220 121 D C -0.329 175.927 176.300 -0.073 0.000 1.150 121 D CA -0.460 53.471 54.000 -0.114 0.000 0.831 121 D CB -1.420 39.291 40.800 -0.149 0.000 0.981 121 D HN 0.580 nan 8.370 nan 0.000 0.500 122 H N 1.765 120.741 119.070 -0.155 0.000 3.004 122 H HA 0.056 4.662 4.556 0.084 0.000 0.316 122 H C -1.195 174.094 175.328 -0.064 0.000 1.014 122 H CA -0.976 54.996 56.048 -0.127 0.000 1.454 122 H CB 1.246 30.920 29.762 -0.146 0.000 1.472 122 H HN -0.168 nan 8.280 nan 0.000 0.571 123 P HA -0.168 nan 4.420 nan 0.000 0.219 123 P C 0.651 178.058 177.300 0.179 0.000 1.146 123 P CA 1.185 64.326 63.100 0.069 0.000 0.808 123 P CB 0.351 32.053 31.700 0.003 0.000 0.779 124 D N -1.646 119.002 120.400 0.414 0.000 2.328 124 D HA 0.101 4.791 4.640 0.083 0.000 0.226 124 D C 1.554 177.895 176.300 0.068 0.000 1.066 124 D CA 0.375 54.519 54.000 0.241 0.000 0.861 124 D CB -0.133 40.852 40.800 0.308 0.000 0.912 124 D HN 0.149 nan 8.370 nan 0.000 0.521 125 L N -1.354 119.911 121.223 0.071 0.000 2.758 125 L HA 0.325 4.715 4.340 0.083 0.000 0.234 125 L C 2.227 179.116 176.870 0.032 0.000 1.049 125 L CA 0.383 55.218 54.840 -0.009 0.000 0.908 125 L CB -0.284 41.730 42.059 -0.075 0.000 1.362 125 L HN -0.116 nan 8.230 nan 0.000 0.499 126 A N 1.107 123.967 122.820 0.067 0.000 1.892 126 A HA -0.256 4.113 4.320 0.083 0.000 0.218 126 A C 2.386 180.011 177.584 0.067 0.000 1.188 126 A CA 2.305 54.390 52.037 0.080 0.000 0.631 126 A CB -0.720 18.330 19.000 0.083 0.000 0.822 126 A HN 0.377 nan 8.150 nan 0.000 0.447 127 A N -0.505 122.342 122.820 0.045 0.000 2.070 127 A HA -0.154 4.216 4.320 0.083 0.000 0.220 127 A C 1.731 179.331 177.584 0.026 0.000 1.159 127 A CA 1.716 53.772 52.037 0.033 0.000 0.656 127 A CB -0.504 18.506 19.000 0.016 0.000 0.800 127 A HN 0.553 nan 8.150 nan 0.000 0.453 128 N N -0.102 118.609 118.700 0.018 0.000 2.422 128 N HA 0.073 4.863 4.740 0.083 0.000 0.181 128 N C -0.004 175.534 175.510 0.046 0.000 1.080 128 N CA 0.240 53.296 53.050 0.010 0.000 0.893 128 N CB 0.097 38.570 38.487 -0.024 0.000 0.973 128 N HN 0.292 nan 8.380 nan 0.000 0.456 129 I N 1.540 122.155 120.570 0.075 0.000 2.389 129 I HA 0.079 4.299 4.170 0.083 0.000 0.295 129 I C 1.296 177.511 176.117 0.162 0.000 1.117 129 I CA -0.210 61.163 61.300 0.122 0.000 1.317 129 I CB 0.016 38.094 38.000 0.131 0.000 1.431 129 I HN -0.053 nan 8.210 nan 0.000 0.521 130 A N 6.225 129.186 122.820 0.234 0.000 2.030 130 A HA 0.047 4.416 4.320 0.083 0.000 0.215 130 A C 0.399 178.216 177.584 0.388 0.000 1.164 130 A CA 0.428 52.639 52.037 0.290 0.000 0.697 130 A CB 0.256 19.463 19.000 0.346 0.000 0.827 130 A HN 0.699 nan 8.150 nan 0.000 0.457 131 W N -2.288 119.108 121.300 0.160 0.000 3.571 131 W HA 0.484 5.193 4.660 0.081 0.000 0.294 131 W C -2.012 174.518 176.519 0.019 0.000 1.257 131 W CA -1.432 55.910 57.345 -0.005 0.000 1.206 131 W CB 0.974 30.265 29.460 -0.283 0.000 1.325 131 W HN 0.027 nan 8.180 nan 0.000 0.546 132 c N 7.432 125.930 118.600 -0.170 0.000 2.478 132 c HA 0.806 5.426 4.570 0.083 0.000 0.334 132 c C -1.472 172.313 174.090 -0.508 0.000 1.106 132 c CA -0.480 55.695 56.329 -0.256 0.000 1.363 132 c CB -0.181 42.268 42.510 -0.102 0.000 1.941 132 c HN 0.546 nan 8.230 nan 0.000 0.436 133 V N 5.022 124.540 119.914 -0.660 0.000 3.040 133 V HA 0.892 5.061 4.120 0.083 0.000 0.312 133 V C -0.422 175.439 176.094 -0.390 0.000 1.115 133 V CA 0.016 61.903 62.300 -0.689 0.000 0.998 133 V CB 2.606 33.641 31.823 -1.314 0.000 1.042 133 V HN 0.877 nan 8.190 nan 0.000 0.433 134 S N 1.529 117.069 115.700 -0.267 0.000 2.526 134 S HA 0.629 5.149 4.470 0.083 0.000 0.293 134 S C 0.226 174.752 174.600 -0.125 0.000 1.092 134 S CA 0.212 58.315 58.200 -0.163 0.000 0.980 134 S CB 1.777 64.910 63.200 -0.112 0.000 1.048 134 S HN 1.210 nan 8.310 nan 0.000 0.483 135 T N 2.066 116.568 114.554 -0.086 0.000 3.200 135 T HA 0.375 4.775 4.350 0.083 0.000 0.284 135 T C 0.323 175.006 174.700 -0.028 0.000 1.009 135 T CA -0.313 61.758 62.100 -0.047 0.000 0.907 135 T CB -0.548 68.302 68.868 -0.031 0.000 1.120 135 T HN 0.487 nan 8.240 nan 0.000 0.534 136 L N 1.835 123.036 121.223 -0.037 0.000 2.490 136 L HA 0.317 4.707 4.340 0.083 0.000 0.274 136 L C 0.921 177.779 176.870 -0.021 0.000 1.201 136 L CA -0.143 54.679 54.840 -0.030 0.000 0.869 136 L CB -0.011 42.027 42.059 -0.035 0.000 1.123 136 L HN 0.395 nan 8.230 nan 0.000 0.484 137 R N 2.366 122.856 120.500 -0.017 0.000 3.525 137 R HA -0.223 4.166 4.340 0.083 0.000 0.276 137 R C 1.047 177.345 176.300 -0.002 0.000 1.116 137 R CA 0.484 56.577 56.100 -0.012 0.000 0.745 137 R CB -1.878 28.413 30.300 -0.016 0.000 1.185 137 R HN 1.145 nan 8.270 nan 0.000 0.454 138 G N -0.882 107.923 108.800 0.008 0.000 2.304 138 G HA2 -0.414 3.595 3.960 0.083 0.000 0.252 138 G HA3 -0.414 3.595 3.960 0.083 0.000 0.252 138 G C 0.210 175.119 174.900 0.015 0.000 1.014 138 G CA 0.773 45.885 45.100 0.020 0.000 0.619 138 G HN 0.349 nan 8.290 nan 0.000 0.525 139 K N 0.821 121.222 120.400 0.002 0.000 2.258 139 K HA 0.520 4.889 4.320 0.083 0.000 0.284 139 K C 0.252 176.846 176.600 -0.010 0.000 1.051 139 K CA -0.497 55.789 56.287 -0.001 0.000 0.923 139 K CB 1.918 34.413 32.500 -0.008 0.000 1.046 139 K HN 0.059 nan 8.250 nan 0.000 0.474 140 V N 2.907 122.820 119.914 -0.002 0.000 2.455 140 V HA 0.125 4.295 4.120 0.083 0.000 0.273 140 V C 0.128 176.209 176.094 -0.021 0.000 1.045 140 V CA -0.111 62.182 62.300 -0.013 0.000 0.976 140 V CB 0.919 32.755 31.823 0.022 0.000 0.993 140 V HN 0.762 nan 8.190 nan 0.000 0.475 141 S N 2.970 118.637 115.700 -0.056 0.000 2.547 141 S HA 0.500 5.020 4.470 0.083 0.000 0.281 141 S C 0.471 175.014 174.600 -0.096 0.000 1.118 141 S CA 0.074 58.242 58.200 -0.054 0.000 0.947 141 S CB 2.128 65.299 63.200 -0.049 0.000 1.053 141 S HN 0.920 nan 8.310 nan 0.000 0.482 142 T N 0.622 115.136 114.554 -0.067 0.000 3.134 142 T HA 0.359 4.758 4.350 0.083 0.000 0.260 142 T C 0.178 174.821 174.700 -0.096 0.000 1.027 142 T CA -0.353 61.689 62.100 -0.097 0.000 0.913 142 T CB -0.382 68.481 68.868 -0.008 0.000 1.046 142 T HN 0.583 nan 8.240 nan 0.000 0.553 143 K N 1.329 121.682 120.400 -0.078 0.000 2.484 143 K HA 0.179 4.549 4.320 0.083 0.000 0.280 143 K C 1.011 177.543 176.600 -0.113 0.000 1.013 143 K CA -0.241 55.999 56.287 -0.078 0.000 1.029 143 K CB 0.702 33.171 32.500 -0.052 0.000 0.902 143 K HN 0.177 nan 8.250 nan 0.000 0.481 144 L N 2.546 123.676 121.223 -0.155 0.000 2.012 144 L HA -0.256 4.134 4.340 0.083 0.000 0.210 144 L C 2.631 179.456 176.870 -0.075 0.000 1.073 144 L CA 1.592 56.279 54.840 -0.254 0.000 0.748 144 L CB -0.376 41.442 42.059 -0.402 0.000 0.891 144 L HN 0.655 nan 8.230 nan 0.000 0.431 145 R N 0.025 120.514 120.500 -0.019 0.000 2.096 145 R HA -0.174 4.216 4.340 0.083 0.000 0.235 145 R C 1.855 178.156 176.300 0.001 0.000 1.127 145 R CA 1.622 57.736 56.100 0.024 0.000 0.968 145 R CB -0.099 30.210 30.300 0.015 0.000 0.861 145 R HN 0.299 nan 8.270 nan 0.000 0.440 146 D N -0.351 120.032 120.400 -0.028 0.000 2.144 146 D HA -0.157 4.532 4.640 0.083 0.000 0.199 146 D C 1.840 178.112 176.300 -0.048 0.000 0.984 146 D CA 1.454 55.431 54.000 -0.039 0.000 0.834 146 D CB -0.163 40.605 40.800 -0.053 0.000 0.955 146 D HN 0.496 nan 8.370 nan 0.000 0.465 147 c N 0.074 118.639 118.600 -0.058 0.000 2.674 147 c HA 0.655 5.274 4.570 0.083 0.000 0.276 147 c C 1.354 175.447 174.090 0.005 0.000 1.300 147 c CA -0.282 56.005 56.329 -0.069 0.000 1.732 147 c CB -0.829 41.598 42.510 -0.138 0.000 2.076 147 c HN 0.142 nan 8.230 nan 0.000 0.548 148 A N 1.957 124.821 122.820 0.072 0.000 2.520 148 A HA 0.324 4.693 4.320 0.083 0.000 0.235 148 A C -0.026 177.579 177.584 0.035 0.000 1.065 148 A CA 0.375 52.493 52.037 0.134 0.000 0.764 148 A CB -0.044 19.067 19.000 0.186 0.000 1.002 148 A HN 0.606 nan 8.150 nan 0.000 0.502 149 D N 0.901 121.304 120.400 0.006 0.000 2.358 149 D HA 0.151 4.840 4.640 0.083 0.000 0.258 149 D C 0.609 176.874 176.300 -0.059 0.000 1.223 149 D CA 0.153 54.130 54.000 -0.038 0.000 0.886 149 D CB 0.717 41.474 40.800 -0.073 0.000 1.120 149 D HN 0.408 nan 8.370 nan 0.000 0.482 150 Q N 2.764 122.536 119.800 -0.048 0.000 2.282 150 Q HA 0.042 4.431 4.340 0.083 0.000 0.206 150 Q C 0.806 176.771 176.000 -0.057 0.000 0.878 150 Q CA 0.037 55.811 55.803 -0.049 0.000 0.944 150 Q CB 0.525 29.245 28.738 -0.031 0.000 1.100 150 Q HN 0.563 nan 8.270 nan 0.000 0.509 151 N N -0.346 118.314 118.700 -0.067 0.000 2.646 151 N HA -0.016 4.774 4.740 0.083 0.000 0.214 151 N C 1.075 176.511 175.510 -0.122 0.000 1.042 151 N CA 1.441 54.460 53.050 -0.052 0.000 0.925 151 N CB 1.142 39.620 38.487 -0.015 0.000 1.383 151 N HN 0.227 nan 8.380 nan 0.000 0.439 152 G N 0.423 109.098 108.800 -0.208 0.000 2.481 152 G HA2 -0.228 3.782 3.960 0.083 0.000 0.200 152 G HA3 -0.228 3.782 3.960 0.083 0.000 0.200 152 G C 0.925 175.778 174.900 -0.079 0.000 1.012 152 G CA 0.414 45.189 45.100 -0.542 0.000 0.676 152 G HN 0.514 nan 8.290 nan 0.000 0.488 153 H N 1.372 120.445 119.070 0.006 0.000 2.290 153 H HA -0.106 4.500 4.556 0.084 0.000 0.298 153 H C 2.764 178.139 175.328 0.079 0.000 1.087 153 H CA 2.865 58.962 56.048 0.081 0.000 1.291 153 H CB -0.578 29.208 29.762 0.041 0.000 1.369 153 H HN 0.451 nan 8.280 nan 0.000 0.492 154 G N -0.637 108.254 108.800 0.152 0.000 2.440 154 G HA2 -0.256 3.753 3.960 0.083 0.000 0.218 154 G HA3 -0.256 3.753 3.960 0.083 0.000 0.218 154 G C 1.801 176.707 174.900 0.009 0.000 1.154 154 G CA 1.327 46.470 45.100 0.072 0.000 0.767 154 G HN 0.417 nan 8.290 nan 0.000 0.552 155 T N -0.297 114.246 114.554 -0.018 0.000 2.746 155 T HA -0.110 4.289 4.350 0.083 0.000 0.267 155 T C 2.014 176.690 174.700 -0.041 0.000 1.039 155 T CA 1.195 63.257 62.100 -0.064 0.000 1.142 155 T CB -0.389 68.406 68.868 -0.123 0.000 0.866 155 T HN 0.387 nan 8.240 nan 0.000 0.444 156 H N 0.626 119.676 119.070 -0.032 0.000 2.319 156 H HA -0.056 4.549 4.556 0.080 0.000 0.299 156 H C 2.301 177.581 175.328 -0.081 0.000 1.092 156 H CA 1.556 57.602 56.048 -0.003 0.000 1.302 156 H CB -0.337 29.470 29.762 0.075 0.000 1.373 156 H HN 0.149 nan 8.280 nan 0.000 0.497 157 V N 1.220 121.138 119.914 0.008 0.000 2.295 157 V HA -0.256 3.914 4.120 0.083 0.000 0.246 157 V C 2.870 178.914 176.094 -0.084 0.000 1.049 157 V CA 1.821 64.091 62.300 -0.051 0.000 1.024 157 V CB -0.517 31.265 31.823 -0.070 0.000 0.648 157 V HN 0.336 nan 8.190 nan 0.000 0.447 158 I N 0.598 121.126 120.570 -0.071 0.000 2.226 158 I HA -0.173 4.047 4.170 0.083 0.000 0.245 158 I C 2.523 178.566 176.117 -0.124 0.000 1.100 158 I CA 1.686 62.940 61.300 -0.077 0.000 1.374 158 I CB -0.799 37.169 38.000 -0.053 0.000 1.057 158 I HN 0.414 nan 8.210 nan 0.000 0.413 159 G N -0.254 108.442 108.800 -0.173 0.000 2.443 159 G HA2 -0.190 3.820 3.960 0.083 0.000 0.219 159 G HA3 -0.190 3.820 3.960 0.083 0.000 0.219 159 G C 1.632 176.411 174.900 -0.203 0.000 1.131 159 G CA 1.186 46.165 45.100 -0.202 0.000 0.775 159 G HN 0.279 nan 8.290 nan 0.000 0.547 160 T N 1.145 115.553 114.554 -0.243 0.000 2.867 160 T HA 0.008 4.407 4.350 0.083 0.000 0.268 160 T C 2.349 176.897 174.700 -0.253 0.000 1.057 160 T CA 0.735 62.655 62.100 -0.299 0.000 1.136 160 T CB -0.068 68.576 68.868 -0.373 0.000 0.874 160 T HN 0.284 nan 8.240 nan 0.000 0.466 161 I N 0.551 121.018 120.570 -0.172 0.000 2.277 161 I HA 0.042 4.261 4.170 0.083 0.000 0.243 161 I C 2.060 178.118 176.117 -0.099 0.000 1.094 161 I CA 1.077 62.309 61.300 -0.113 0.000 1.393 161 I CB -0.020 37.936 38.000 -0.073 0.000 1.078 161 I HN 0.161 nan 8.210 nan 0.000 0.417 162 A N 0.154 122.908 122.820 -0.111 0.000 2.622 162 A HA 0.641 5.011 4.320 0.083 0.000 0.283 162 A C 0.622 178.134 177.584 -0.120 0.000 0.998 162 A CA -0.153 51.816 52.037 -0.112 0.000 0.985 162 A CB -0.257 18.691 19.000 -0.087 0.000 1.236 162 A HN 0.143 nan 8.150 nan 0.000 0.559 163 A N 0.576 123.321 122.820 -0.124 0.000 2.565 163 A HA 0.422 4.792 4.320 0.083 0.000 0.237 163 A C 0.389 177.903 177.584 -0.117 0.000 1.053 163 A CA 0.297 52.271 52.037 -0.105 0.000 0.755 163 A CB -0.320 18.632 19.000 -0.080 0.000 0.980 163 A HN 0.607 nan 8.150 nan 0.000 0.506 164 L N 1.881 123.052 121.223 -0.086 0.000 2.461 164 L HA 0.047 4.437 4.340 0.083 0.000 0.272 164 L C 0.928 177.718 176.870 -0.133 0.000 1.197 164 L CA -0.231 54.542 54.840 -0.110 0.000 0.836 164 L CB 0.204 42.230 42.059 -0.054 0.000 1.105 164 L HN 0.797 nan 8.230 nan 0.000 0.477 165 N N 2.715 121.293 118.700 -0.204 0.000 2.439 165 N HA 0.171 4.961 4.740 0.083 0.000 0.243 165 N C -0.902 174.552 175.510 -0.094 0.000 1.088 165 N CA -0.221 52.712 53.050 -0.195 0.000 0.940 165 N CB -0.141 38.135 38.487 -0.350 0.000 1.180 165 N HN 0.732 nan 8.380 nan 0.000 0.505 166 N N 1.064 119.738 118.700 -0.044 0.000 3.587 166 N HA 0.259 5.049 4.740 0.083 0.000 0.339 166 N C -0.498 175.012 175.510 0.000 0.000 1.636 166 N CA -0.462 52.578 53.050 -0.017 0.000 0.788 166 N CB 0.226 38.707 38.487 -0.010 0.000 2.205 166 N HN -0.034 nan 8.380 nan 0.000 0.600 167 D N -0.448 119.957 120.400 0.007 0.000 2.340 167 D HA 0.237 4.927 4.640 0.083 0.000 0.220 167 D C 0.251 176.554 176.300 0.005 0.000 1.039 167 D CA 0.346 54.351 54.000 0.008 0.000 0.866 167 D CB 0.246 41.052 40.800 0.009 0.000 0.913 167 D HN 0.569 nan 8.370 nan 0.000 0.523 168 I N -4.808 115.769 120.570 0.012 0.000 3.002 168 I HA 0.656 4.876 4.170 0.083 0.000 0.310 168 I C 1.129 177.239 176.117 -0.012 0.000 1.087 168 I CA -0.727 60.579 61.300 0.010 0.000 1.017 168 I CB 2.152 40.188 38.000 0.061 0.000 1.226 168 I HN 0.025 nan 8.210 nan 0.000 0.443 169 G N 2.508 111.225 108.800 -0.137 0.000 2.629 169 G HA2 -0.219 3.791 3.960 0.083 0.000 0.313 169 G HA3 -0.219 3.791 3.960 0.083 0.000 0.313 169 G C 0.236 174.992 174.900 -0.239 0.000 1.217 169 G CA 1.555 46.406 45.100 -0.415 0.000 0.994 169 G HN 1.750 nan 8.290 nan 0.000 0.549 170 V N -3.129 116.774 119.914 -0.018 0.000 3.344 170 V HA 0.949 5.119 4.120 0.083 0.000 0.301 170 V C 0.245 176.344 176.094 0.009 0.000 1.286 170 V CA 0.069 62.369 62.300 0.001 0.000 1.028 170 V CB 1.167 33.011 31.823 0.034 0.000 1.223 170 V HN 2.174 nan 8.190 nan 0.000 0.478 171 V N -0.571 119.346 119.914 0.005 0.000 3.000 171 V HA 0.825 4.995 4.120 0.083 0.000 0.300 171 V C 0.177 176.259 176.094 -0.018 0.000 1.251 171 V CA 0.503 62.785 62.300 -0.030 0.000 0.972 171 V CB 1.578 33.398 31.823 -0.004 0.000 1.065 171 V HN 1.549 nan 8.190 nan 0.000 0.431 172 G N 3.092 111.838 108.800 -0.089 0.000 2.528 172 G HA2 0.463 4.472 3.960 0.083 0.000 0.289 172 G HA3 0.463 4.472 3.960 0.083 0.000 0.289 172 G C 0.928 175.867 174.900 0.065 0.000 1.192 172 G CA 0.211 45.271 45.100 -0.068 0.000 0.921 172 G HN 0.918 nan 8.290 nan 0.000 0.512 173 V N 0.693 120.653 119.914 0.076 0.000 2.332 173 V HA -0.034 4.135 4.120 0.083 0.000 0.248 173 V C 1.985 178.255 176.094 0.294 0.000 1.055 173 V CA 2.275 64.712 62.300 0.228 0.000 1.038 173 V CB -0.576 31.307 31.823 0.100 0.000 0.651 173 V HN 0.832 nan 8.190 nan 0.000 0.450 174 A N 0.282 123.142 122.820 0.068 0.000 2.938 174 A HA 0.548 4.918 4.320 0.083 0.000 0.344 174 A C -1.527 175.955 177.584 -0.170 0.000 1.142 174 A CA -1.008 51.020 52.037 -0.015 0.000 0.841 174 A CB 0.400 19.405 19.000 0.008 0.000 1.083 174 A HN 0.330 nan 8.150 nan 0.000 0.479 175 P HA -0.021 nan 4.420 nan 0.000 0.234 175 P C 1.079 178.212 177.300 -0.279 0.000 1.167 175 P CA 1.430 64.300 63.100 -0.384 0.000 0.763 175 P CB 0.258 31.553 31.700 -0.675 0.000 0.835 176 G N -0.480 108.176 108.800 -0.241 0.000 3.277 176 G HA2 0.138 4.148 3.960 0.083 0.000 0.243 176 G HA3 0.138 4.148 3.960 0.083 0.000 0.243 176 G C 0.039 174.881 174.900 -0.097 0.000 1.107 176 G CA 0.022 45.034 45.100 -0.146 0.000 0.771 176 G HN 0.209 nan 8.290 nan 0.000 0.544 177 V N 0.779 120.636 119.914 -0.095 0.000 2.686 177 V HA 0.248 4.417 4.120 0.083 0.000 0.295 177 V C 0.057 176.106 176.094 -0.075 0.000 1.055 177 V CA -0.516 61.738 62.300 -0.077 0.000 1.050 177 V CB 1.324 33.107 31.823 -0.067 0.000 0.984 177 V HN 0.419 nan 8.190 nan 0.000 0.482 178 Q N 5.417 125.165 119.800 -0.086 0.000 2.313 178 Q HA 0.361 4.750 4.340 0.083 0.000 0.266 178 Q C -0.684 175.247 176.000 -0.114 0.000 0.989 178 Q CA -0.049 55.706 55.803 -0.081 0.000 0.890 178 Q CB 1.093 29.774 28.738 -0.096 0.000 1.200 178 Q HN 0.527 nan 8.270 nan 0.000 0.396 179 I N 3.092 123.644 120.570 -0.030 0.000 2.441 179 I HA 0.225 4.445 4.170 0.083 0.000 0.295 179 I C -0.796 175.436 176.117 0.192 0.000 0.994 179 I CA -0.808 60.496 61.300 0.007 0.000 1.144 179 I CB 0.929 38.948 38.000 0.033 0.000 1.314 179 I HN 0.528 nan 8.210 nan 0.000 0.445 180 Y N 3.312 123.686 120.300 0.124 0.000 2.353 180 Y HA 0.254 4.855 4.550 0.084 0.000 0.340 180 Y C 0.862 176.798 175.900 0.060 0.000 0.972 180 Y CA -1.164 57.046 58.100 0.184 0.000 1.157 180 Y CB 1.376 40.040 38.460 0.340 0.000 1.157 180 Y HN 0.428 nan 8.280 nan 0.000 0.495 181 S N 3.468 119.256 115.700 0.147 0.000 2.430 181 S HA 0.554 5.074 4.470 0.083 0.000 0.289 181 S C -0.820 173.715 174.600 -0.108 0.000 1.143 181 S CA -0.537 57.678 58.200 0.026 0.000 1.067 181 S CB -0.137 63.072 63.200 0.016 0.000 0.964 181 S HN 0.372 nan 8.310 nan 0.000 0.485 182 V N 7.406 127.273 119.914 -0.078 0.000 2.275 182 V HA 0.402 4.572 4.120 0.083 0.000 0.272 182 V C 0.522 176.566 176.094 -0.084 0.000 1.028 182 V CA -0.781 61.428 62.300 -0.151 0.000 0.810 182 V CB 0.637 32.406 31.823 -0.091 0.000 1.043 182 V HN 0.831 nan 8.190 nan 0.000 0.453 183 R N 3.450 123.886 120.500 -0.107 0.000 2.345 183 R HA 0.234 4.624 4.340 0.083 0.000 0.331 183 R C 0.759 177.027 176.300 -0.053 0.000 1.067 183 R CA 0.156 56.219 56.100 -0.063 0.000 0.962 183 R CB 0.756 31.015 30.300 -0.068 0.000 0.987 183 R HN 0.723 nan 8.270 nan 0.000 0.451 184 V N 2.736 122.635 119.914 -0.025 0.000 3.556 184 V HA 0.294 4.463 4.120 0.083 0.000 0.287 184 V C 0.113 176.193 176.094 -0.023 0.000 1.422 184 V CA -0.139 62.151 62.300 -0.016 0.000 1.038 184 V CB 0.068 31.897 31.823 0.011 0.000 0.850 184 V HN 0.412 nan 8.190 nan 0.000 0.437 185 L N 2.505 123.714 121.223 -0.024 0.000 2.346 185 L HA 0.632 5.021 4.340 0.083 0.000 0.276 185 L C -0.095 176.750 176.870 -0.041 0.000 1.006 185 L CA -0.812 54.005 54.840 -0.038 0.000 0.817 185 L CB 1.717 43.752 42.059 -0.040 0.000 1.272 185 L HN 0.282 nan 8.230 nan 0.000 0.421 186 D N 2.002 122.373 120.400 -0.048 0.000 2.398 186 D HA 0.136 4.826 4.640 0.083 0.000 0.264 186 D C 1.131 177.407 176.300 -0.040 0.000 1.263 186 D CA -0.050 53.925 54.000 -0.043 0.000 1.037 186 D CB 0.688 41.462 40.800 -0.043 0.000 1.101 186 D HN 0.520 nan 8.370 nan 0.000 0.551 187 A N -0.815 121.984 122.820 -0.035 0.000 2.076 187 A HA -0.168 4.201 4.320 0.083 0.000 0.220 187 A C 2.042 179.606 177.584 -0.034 0.000 1.160 187 A CA 1.084 53.102 52.037 -0.032 0.000 0.653 187 A CB -0.479 18.506 19.000 -0.026 0.000 0.801 187 A HN 0.442 nan 8.150 nan 0.000 0.455 188 R N -1.877 118.599 120.500 -0.040 0.000 2.280 188 R HA 0.151 4.541 4.340 0.083 0.000 0.195 188 R C 1.278 177.538 176.300 -0.066 0.000 0.935 188 R CA 0.815 56.889 56.100 -0.044 0.000 1.033 188 R CB -0.092 30.184 30.300 -0.040 0.000 0.964 188 R HN 0.807 nan 8.270 nan 0.000 0.489 189 G N 1.180 109.933 108.800 -0.080 0.000 2.141 189 G HA2 -0.230 3.780 3.960 0.083 0.000 0.231 189 G HA3 -0.230 3.780 3.960 0.083 0.000 0.231 189 G C -0.097 174.738 174.900 -0.108 0.000 0.984 189 G CA 0.203 45.228 45.100 -0.124 0.000 0.660 189 G HN 0.276 nan 8.290 nan 0.000 0.525 190 S N -0.332 115.318 115.700 -0.084 0.000 2.578 190 S HA 0.805 5.325 4.470 0.083 0.000 0.283 190 S C 0.472 175.016 174.600 -0.093 0.000 1.195 190 S CA 0.052 58.200 58.200 -0.085 0.000 1.050 190 S CB 2.075 65.228 63.200 -0.077 0.000 1.012 190 S HN 1.503 nan 8.310 nan 0.000 0.511 191 G N 0.799 109.524 108.800 -0.126 0.000 2.659 191 G HA2 0.574 4.583 3.960 0.083 0.000 0.296 191 G HA3 0.574 4.583 3.960 0.083 0.000 0.296 191 G C -0.590 174.143 174.900 -0.278 0.000 1.369 191 G CA -0.747 44.269 45.100 -0.141 0.000 0.937 191 G HN 0.767 nan 8.290 nan 0.000 0.485 192 S N -0.129 115.423 115.700 -0.247 0.000 2.669 192 S HA 0.397 4.916 4.470 0.083 0.000 0.270 192 S C 0.575 174.987 174.600 -0.313 0.000 1.225 192 S CA -0.576 57.408 58.200 -0.360 0.000 0.991 192 S CB 1.004 64.109 63.200 -0.159 0.000 0.987 192 S HN 0.550 nan 8.310 nan 0.000 0.552 193 Y N 0.314 120.654 120.300 0.066 0.000 2.420 193 Y HA 0.006 4.605 4.550 0.082 0.000 0.292 193 Y C 3.043 179.017 175.900 0.122 0.000 1.119 193 Y CA 0.621 58.775 58.100 0.089 0.000 1.229 193 Y CB -0.131 38.385 38.460 0.094 0.000 1.026 193 Y HN 0.840 nan 8.280 nan 0.000 0.554 194 S N -0.476 115.372 115.700 0.247 0.000 2.414 194 S HA -0.143 4.377 4.470 0.083 0.000 0.227 194 S C 1.345 176.044 174.600 0.164 0.000 1.022 194 S CA 1.216 59.581 58.200 0.275 0.000 0.958 194 S CB -0.284 63.066 63.200 0.251 0.000 0.797 194 S HN 0.281 nan 8.310 nan 0.000 0.493 195 D N 2.161 122.613 120.400 0.087 0.000 2.117 195 D HA 0.008 4.698 4.640 0.083 0.000 0.197 195 D C 1.882 178.212 176.300 0.050 0.000 0.987 195 D CA 1.254 55.281 54.000 0.045 0.000 0.829 195 D CB -0.420 40.380 40.800 0.000 0.000 0.961 195 D HN 0.487 nan 8.370 nan 0.000 0.460 196 I N 1.035 121.649 120.570 0.074 0.000 2.252 196 I HA -0.217 4.002 4.170 0.083 0.000 0.245 196 I C 2.484 178.645 176.117 0.073 0.000 1.102 196 I CA 0.884 62.238 61.300 0.091 0.000 1.385 196 I CB -0.306 37.786 38.000 0.153 0.000 1.064 196 I HN -0.084 nan 8.210 nan 0.000 0.414 197 A N 1.423 124.280 122.820 0.062 0.000 1.892 197 A HA -0.219 4.151 4.320 0.083 0.000 0.218 197 A C 2.315 179.858 177.584 -0.068 0.000 1.188 197 A CA 1.818 53.810 52.037 -0.074 0.000 0.631 197 A CB -0.940 17.921 19.000 -0.232 0.000 0.822 197 A HN 0.402 nan 8.150 nan 0.000 0.447 198 I N -0.445 120.132 120.570 0.012 0.000 2.252 198 I HA -0.183 4.037 4.170 0.083 0.000 0.245 198 I C 2.713 178.848 176.117 0.029 0.000 1.102 198 I CA 0.976 62.297 61.300 0.035 0.000 1.385 198 I CB -0.695 37.344 38.000 0.065 0.000 1.064 198 I HN 0.407 nan 8.210 nan 0.000 0.414 199 G N 1.417 110.232 108.800 0.026 0.000 2.476 199 G HA2 -0.253 3.757 3.960 0.083 0.000 0.218 199 G HA3 -0.253 3.757 3.960 0.083 0.000 0.218 199 G C 1.691 176.624 174.900 0.056 0.000 1.164 199 G CA 0.887 46.002 45.100 0.025 0.000 0.768 199 G HN 0.325 nan 8.290 nan 0.000 0.560 200 I N 0.401 121.003 120.570 0.052 0.000 2.179 200 I HA -0.166 4.053 4.170 0.083 0.000 0.242 200 I C 2.666 178.822 176.117 0.065 0.000 1.088 200 I CA 1.616 62.954 61.300 0.063 0.000 1.357 200 I CB -0.262 37.763 38.000 0.043 0.000 1.051 200 I HN 0.321 nan 8.210 nan 0.000 0.409 201 E N 0.536 120.758 120.200 0.036 0.000 2.070 201 E HA -0.293 4.106 4.350 0.083 0.000 0.197 201 E C 2.232 178.892 176.600 0.100 0.000 1.004 201 E CA 1.336 57.765 56.400 0.048 0.000 0.805 201 E CB 0.078 29.796 29.700 0.030 0.000 0.744 201 E HN 0.386 nan 8.360 nan 0.000 0.451 202 Q N -0.112 119.765 119.800 0.128 0.000 2.135 202 Q HA -0.160 4.230 4.340 0.083 0.000 0.204 202 Q C 2.131 178.332 176.000 0.336 0.000 0.981 202 Q CA 1.463 57.409 55.803 0.238 0.000 0.856 202 Q CB -0.506 28.334 28.738 0.170 0.000 0.902 202 Q HN 0.414 nan 8.270 nan 0.000 0.425 203 A N 0.451 123.433 122.820 0.270 0.000 1.972 203 A HA -0.138 4.232 4.320 0.083 0.000 0.219 203 A C 2.142 179.872 177.584 0.244 0.000 1.169 203 A CA 1.101 53.331 52.037 0.322 0.000 0.635 203 A CB -0.523 18.618 19.000 0.234 0.000 0.810 203 A HN 0.326 nan 8.150 nan 0.000 0.446 204 I N -0.814 119.849 120.570 0.156 0.000 2.277 204 I HA -0.157 4.063 4.170 0.083 0.000 0.243 204 I C 2.295 178.456 176.117 0.072 0.000 1.094 204 I CA 0.831 62.190 61.300 0.099 0.000 1.393 204 I CB -0.282 37.758 38.000 0.066 0.000 1.078 204 I HN 0.239 nan 8.210 nan 0.000 0.417 205 L N 0.423 121.686 121.223 0.067 0.000 2.109 205 L HA 0.090 4.480 4.340 0.083 0.000 0.207 205 L C 1.294 178.120 176.870 -0.074 0.000 1.086 205 L CA 0.725 55.574 54.840 0.015 0.000 0.760 205 L CB -1.029 41.053 42.059 0.037 0.000 0.910 205 L HN 0.494 nan 8.230 nan 0.000 0.437 206 G N -0.663 108.073 108.800 -0.107 0.000 2.828 206 G HA2 -0.211 3.798 3.960 0.083 0.000 0.463 206 G HA3 -0.211 3.798 3.960 0.083 0.000 0.463 206 G C -2.167 172.071 174.900 -1.104 0.000 1.394 206 G CA -0.358 44.431 45.100 -0.518 0.000 0.862 206 G HN 0.026 nan 8.290 nan 0.000 0.540 207 P HA -0.036 nan 4.420 nan 0.000 0.217 207 P C 1.368 178.255 177.300 -0.688 0.000 1.148 207 P CA 1.960 64.019 63.100 -1.737 0.000 0.828 207 P CB -0.089 30.712 31.700 -1.499 0.000 0.783 208 D N -1.829 118.297 120.400 -0.456 0.000 2.355 208 D HA 0.036 4.726 4.640 0.083 0.000 0.218 208 D C 1.486 177.695 176.300 -0.152 0.000 1.004 208 D CA 0.840 54.698 54.000 -0.236 0.000 0.880 208 D CB -1.191 39.508 40.800 -0.169 0.000 0.911 208 D HN 0.200 nan 8.370 nan 0.000 0.528 209 G N -0.674 108.034 108.800 -0.154 0.000 2.168 209 G HA2 -0.240 3.769 3.960 0.083 0.000 0.263 209 G HA3 -0.240 3.769 3.960 0.083 0.000 0.263 209 G C 0.053 174.931 174.900 -0.037 0.000 0.977 209 G CA 0.523 45.589 45.100 -0.056 0.000 0.659 209 G HN 0.453 nan 8.290 nan 0.000 0.533 210 V N -0.067 119.814 119.914 -0.055 0.000 2.540 210 V HA 0.741 4.910 4.120 0.083 0.000 0.302 210 V C 1.244 177.320 176.094 -0.030 0.000 1.035 210 V CA 0.046 62.326 62.300 -0.033 0.000 0.873 210 V CB 1.308 33.110 31.823 -0.035 0.000 0.992 210 V HN 0.628 nan 8.190 nan 0.000 0.428 211 A N 3.054 125.867 122.820 -0.012 0.000 1.841 211 A HA -0.038 4.332 4.320 0.083 0.000 0.214 211 A C 1.069 178.648 177.584 -0.008 0.000 1.195 211 A CA 1.768 53.802 52.037 -0.005 0.000 0.611 211 A CB -0.149 18.854 19.000 0.005 0.000 0.835 211 A HN 0.804 nan 8.150 nan 0.000 0.443 212 D N -1.360 119.035 120.400 -0.008 0.000 2.441 212 D HA 0.246 4.936 4.640 0.083 0.000 0.287 212 D C 0.934 177.228 176.300 -0.009 0.000 1.198 212 D CA -0.211 53.785 54.000 -0.006 0.000 0.894 212 D CB 0.469 41.268 40.800 -0.002 0.000 1.070 212 D HN 0.427 nan 8.370 nan 0.000 0.499 213 K N 1.161 121.552 120.400 -0.015 0.000 2.097 213 K HA -0.169 4.201 4.320 0.083 0.000 0.206 213 K C 0.889 177.482 176.600 -0.011 0.000 1.049 213 K CA 1.578 57.855 56.287 -0.017 0.000 0.933 213 K CB -0.022 32.462 32.500 -0.027 0.000 0.717 213 K HN 0.139 nan 8.250 nan 0.000 0.442 214 D N -0.174 120.222 120.400 -0.008 0.000 2.328 214 D HA 0.063 4.753 4.640 0.083 0.000 0.226 214 D C 0.984 177.283 176.300 -0.001 0.000 1.066 214 D CA 0.489 54.487 54.000 -0.004 0.000 0.861 214 D CB -0.010 40.790 40.800 -0.000 0.000 0.912 214 D HN 0.470 nan 8.370 nan 0.000 0.521 215 G N 2.338 111.137 108.800 -0.001 0.000 2.258 215 G HA2 -0.330 3.679 3.960 0.083 0.000 0.274 215 G HA3 -0.330 3.679 3.960 0.083 0.000 0.274 215 G C 0.469 175.371 174.900 0.002 0.000 1.021 215 G CA 0.666 45.766 45.100 -0.000 0.000 0.798 215 G HN 0.566 nan 8.290 nan 0.000 0.507 216 D N -0.839 119.564 120.400 0.004 0.000 2.339 216 D HA 0.337 5.027 4.640 0.083 0.000 0.217 216 D C 1.823 178.127 176.300 0.007 0.000 1.050 216 D CA 0.488 54.492 54.000 0.007 0.000 0.856 216 D CB -0.585 40.221 40.800 0.011 0.000 0.922 216 D HN 1.470 nan 8.370 nan 0.000 0.518 217 G N 0.293 109.096 108.800 0.004 0.000 2.184 217 G HA2 -0.278 3.731 3.960 0.083 0.000 0.264 217 G HA3 -0.278 3.731 3.960 0.083 0.000 0.264 217 G C 0.131 175.033 174.900 0.003 0.000 0.975 217 G CA 0.425 45.527 45.100 0.003 0.000 0.642 217 G HN 0.466 nan 8.290 nan 0.000 0.536 218 I N 0.013 120.587 120.570 0.008 0.000 2.404 218 I HA 0.567 4.786 4.170 0.083 0.000 0.293 218 I C 1.172 177.294 176.117 0.009 0.000 0.992 218 I CA -0.992 60.314 61.300 0.011 0.000 1.149 218 I CB 1.574 39.589 38.000 0.025 0.000 1.315 218 I HN -0.005 nan 8.210 nan 0.000 0.446 219 I N 3.274 123.847 120.570 0.005 0.000 3.818 219 I HA 0.282 4.501 4.170 0.083 0.000 0.242 219 I C 1.088 177.206 176.117 0.002 0.000 1.111 219 I CA 0.031 61.333 61.300 0.004 0.000 1.576 219 I CB 0.049 38.052 38.000 0.004 0.000 1.572 219 I HN 0.575 nan 8.210 nan 0.000 0.450 220 A N 1.012 123.832 122.820 -0.001 0.000 2.488 220 A HA 0.410 4.780 4.320 0.083 0.000 0.249 220 A C 1.159 178.742 177.584 -0.001 0.000 1.083 220 A CA 0.697 52.730 52.037 -0.008 0.000 0.768 220 A CB -0.604 18.388 19.000 -0.012 0.000 1.017 220 A HN 0.947 nan 8.150 nan 0.000 0.496 221 G N 1.508 110.292 108.800 -0.026 0.000 2.159 221 G HA2 -0.203 3.806 3.960 0.083 0.000 0.256 221 G HA3 -0.203 3.806 3.960 0.083 0.000 0.256 221 G C -0.056 174.863 174.900 0.032 0.000 0.977 221 G CA 0.488 45.584 45.100 -0.006 0.000 0.652 221 G HN 1.063 nan 8.290 nan 0.000 0.531 222 D N 0.483 120.885 120.400 0.004 0.000 2.373 222 D HA 0.481 5.171 4.640 0.083 0.000 0.227 222 D C -0.378 175.916 176.300 -0.011 0.000 1.091 222 D CA -2.147 51.870 54.000 0.028 0.000 0.840 222 D CB 1.599 42.413 40.800 0.025 0.000 1.060 222 D HN 0.114 nan 8.370 nan 0.000 0.502 223 P HA -0.051 nan 4.420 nan 0.000 0.226 223 P C 0.244 177.541 177.300 -0.006 0.000 1.153 223 P CA 0.587 63.676 63.100 -0.019 0.000 0.777 223 P CB 0.565 32.286 31.700 0.036 0.000 0.794 224 D N -0.481 119.923 120.400 0.006 0.000 2.347 224 D HA 0.022 4.712 4.640 0.083 0.000 0.213 224 D C 0.542 176.834 176.300 -0.014 0.000 0.985 224 D CA 0.770 54.770 54.000 -0.001 0.000 0.879 224 D CB 0.278 41.082 40.800 0.007 0.000 0.919 224 D HN 0.279 nan 8.370 nan 0.000 0.526 225 D N 0.510 120.900 120.400 -0.016 0.000 2.449 225 D HA 0.122 4.812 4.640 0.083 0.000 0.250 225 D C 0.114 176.399 176.300 -0.026 0.000 1.050 225 D CA -0.314 53.672 54.000 -0.023 0.000 1.024 225 D CB 1.819 42.610 40.800 -0.015 0.000 1.218 225 D HN -0.049 nan 8.370 nan 0.000 0.566 226 D N -1.518 118.866 120.400 -0.026 0.000 2.571 226 D HA 0.245 4.935 4.640 0.083 0.000 0.239 226 D C 0.058 176.417 176.300 0.098 0.000 1.267 226 D CA -0.478 53.529 54.000 0.012 0.000 0.823 226 D CB -0.113 40.655 40.800 -0.054 0.000 1.056 226 D HN 0.311 nan 8.370 nan 0.000 0.494 227 A N 0.603 123.460 122.820 0.061 0.000 2.531 227 A HA 0.511 4.881 4.320 0.083 0.000 0.236 227 A C 0.933 178.584 177.584 0.113 0.000 1.062 227 A CA 0.074 52.175 52.037 0.107 0.000 0.760 227 A CB 0.070 19.101 19.000 0.051 0.000 0.995 227 A HN 0.501 nan 8.150 nan 0.000 0.501 228 A N 1.490 124.412 122.820 0.169 0.000 2.406 228 A HA 0.440 4.810 4.320 0.083 0.000 0.243 228 A C 0.658 178.244 177.584 0.003 0.000 1.082 228 A CA 0.188 52.237 52.037 0.020 0.000 0.786 228 A CB 0.032 19.080 19.000 0.081 0.000 1.029 228 A HN 0.859 nan 8.150 nan 0.000 0.495 229 E N -0.606 119.569 120.200 -0.041 0.000 2.431 229 E HA 0.235 4.634 4.350 0.083 0.000 0.200 229 E C -0.506 176.094 176.600 0.001 0.000 0.995 229 E CA 0.548 56.933 56.400 -0.024 0.000 0.915 229 E CB 0.667 30.340 29.700 -0.046 0.000 0.930 229 E HN 0.356 nan 8.360 nan 0.000 0.496 230 V N 1.211 121.128 119.914 0.005 0.000 2.760 230 V HA 0.426 4.596 4.120 0.083 0.000 0.309 230 V C -0.626 175.501 176.094 0.054 0.000 1.077 230 V CA -0.753 61.566 62.300 0.032 0.000 0.910 230 V CB 2.242 34.076 31.823 0.019 0.000 1.008 230 V HN -0.023 nan 8.190 nan 0.000 0.424 231 I N 2.746 123.366 120.570 0.084 0.000 2.389 231 I HA 0.469 4.688 4.170 0.083 0.000 0.288 231 I C -0.015 176.163 176.117 0.101 0.000 0.999 231 I CA -0.131 61.229 61.300 0.101 0.000 1.129 231 I CB 1.992 40.064 38.000 0.119 0.000 1.288 231 I HN 0.613 nan 8.210 nan 0.000 0.444 232 S N 7.701 123.456 115.700 0.092 0.000 2.456 232 S HA 0.626 5.146 4.470 0.083 0.000 0.316 232 S C -0.466 174.194 174.600 0.101 0.000 1.089 232 S CA -0.610 57.644 58.200 0.090 0.000 1.101 232 S CB 0.490 63.731 63.200 0.067 0.000 0.995 232 S HN 0.523 nan 8.310 nan 0.000 0.468 233 M N 4.212 123.879 119.600 0.112 0.000 2.016 233 M HA 0.252 4.782 4.480 0.083 0.000 0.315 233 M C -0.114 176.262 176.300 0.128 0.000 0.930 233 M CA -0.249 55.123 55.300 0.121 0.000 0.899 233 M CB 1.414 34.092 32.600 0.129 0.000 1.401 233 M HN 0.434 nan 8.290 nan 0.000 0.386 234 S N 4.402 120.189 115.700 0.145 0.000 4.069 234 S HA 0.406 4.926 4.470 0.083 0.000 0.192 234 S C -0.474 174.257 174.600 0.219 0.000 1.441 234 S CA -0.414 57.895 58.200 0.182 0.000 0.994 234 S CB -1.012 62.296 63.200 0.181 0.000 1.456 234 S HN 0.547 nan 8.310 nan 0.000 0.458 235 L N -2.515 118.794 121.223 0.144 0.000 2.775 235 L HA 1.058 5.448 4.340 0.083 0.000 0.263 235 L C -0.451 176.478 176.870 0.097 0.000 1.017 235 L CA -0.733 54.170 54.840 0.105 0.000 0.891 235 L CB 0.941 43.057 42.059 0.095 0.000 1.482 235 L HN 0.152 nan 8.230 nan 0.000 0.410 236 G N -1.656 107.197 108.800 0.089 0.000 2.338 236 G HA2 0.727 4.737 3.960 0.083 0.000 0.295 236 G HA3 0.727 4.737 3.960 0.083 0.000 0.295 236 G C -1.150 173.806 174.900 0.094 0.000 1.461 236 G CA 0.135 45.288 45.100 0.087 0.000 0.817 236 G HN 1.553 nan 8.290 nan 0.000 0.556 237 G N -1.168 107.690 108.800 0.097 0.000 2.559 237 G HA2 0.747 4.757 3.960 0.083 0.000 0.291 237 G HA3 0.747 4.757 3.960 0.083 0.000 0.291 237 G C -2.242 172.719 174.900 0.102 0.000 1.424 237 G CA 0.028 45.190 45.100 0.105 0.000 0.786 237 G HN 0.546 nan 8.290 nan 0.000 0.485 238 P HA 0.142 nan 4.420 nan 0.000 0.226 238 P C 0.877 178.249 177.300 0.120 0.000 1.153 238 P CA 0.954 64.119 63.100 0.110 0.000 0.777 238 P CB 0.286 32.027 31.700 0.067 0.000 0.794 239 A N 0.988 123.823 122.820 0.027 0.000 2.409 239 A HA 0.223 4.592 4.320 0.083 0.000 0.262 239 A C -0.074 177.277 177.584 -0.387 0.000 1.113 239 A CA -0.159 51.783 52.037 -0.158 0.000 0.790 239 A CB -0.194 18.690 19.000 -0.192 0.000 1.046 239 A HN -0.082 nan 8.150 nan 0.000 0.496 240 D N 2.164 122.245 120.400 -0.532 0.000 2.473 240 D HA 0.197 4.886 4.640 0.083 0.000 0.226 240 D C -1.188 174.891 176.300 -0.369 0.000 1.089 240 D CA -0.211 53.352 54.000 -0.729 0.000 0.883 240 D CB 0.758 40.924 40.800 -1.057 0.000 1.029 240 D HN 0.481 nan 8.370 nan 0.000 0.517 241 D N 1.928 122.145 120.400 -0.305 0.000 2.274 241 D HA 0.024 4.714 4.640 0.083 0.000 0.239 241 D C 1.202 177.511 176.300 0.016 0.000 1.104 241 D CA -0.249 53.660 54.000 -0.151 0.000 0.840 241 D CB 1.456 42.122 40.800 -0.223 0.000 1.100 241 D HN 0.296 nan 8.370 nan 0.000 0.477 242 S N 3.538 119.270 115.700 0.054 0.000 2.423 242 S HA -0.205 4.315 4.470 0.083 0.000 0.231 242 S C 2.003 176.689 174.600 0.143 0.000 1.014 242 S CA 0.489 58.751 58.200 0.104 0.000 0.965 242 S CB -0.614 62.631 63.200 0.075 0.000 0.785 242 S HN 0.706 nan 8.310 nan 0.000 0.495 243 Y N 1.607 121.924 120.300 0.028 0.000 2.200 243 Y HA -0.067 4.533 4.550 0.083 0.000 0.290 243 Y C 2.283 178.213 175.900 0.050 0.000 1.137 243 Y CA 1.134 59.253 58.100 0.032 0.000 1.163 243 Y CB -0.201 38.287 38.460 0.047 0.000 0.988 243 Y HN 0.372 nan 8.280 nan 0.000 0.518 244 L N -0.210 121.024 121.223 0.019 0.000 2.027 244 L HA -0.224 4.165 4.340 0.083 0.000 0.206 244 L C 2.067 178.948 176.870 0.017 0.000 1.074 244 L CA 1.932 56.768 54.840 -0.007 0.000 0.745 244 L CB -1.927 40.209 42.059 0.128 0.000 0.898 244 L HN 0.379 nan 8.230 nan 0.000 0.433 245 Y N 1.094 121.290 120.300 -0.173 0.000 2.165 245 Y HA -0.225 4.375 4.550 0.083 0.000 0.286 245 Y C 2.327 178.054 175.900 -0.288 0.000 1.155 245 Y CA 1.792 59.641 58.100 -0.419 0.000 1.164 245 Y CB -0.669 37.432 38.460 -0.597 0.000 0.978 245 Y HN 0.361 nan 8.280 nan 0.000 0.513 246 D N -0.641 119.631 120.400 -0.213 0.000 2.123 246 D HA -0.192 4.498 4.640 0.083 0.000 0.196 246 D C 2.258 178.439 176.300 -0.199 0.000 0.992 246 D CA 1.321 55.173 54.000 -0.246 0.000 0.833 246 D CB -0.102 40.631 40.800 -0.112 0.000 0.954 246 D HN 0.297 nan 8.370 nan 0.000 0.455 247 M N 0.082 119.567 119.600 -0.192 0.000 2.117 247 M HA -0.082 4.447 4.480 0.083 0.000 0.262 247 M C 2.441 178.709 176.300 -0.053 0.000 1.065 247 M CA 0.758 55.974 55.300 -0.140 0.000 1.114 247 M CB -0.812 31.678 32.600 -0.184 0.000 1.361 247 M HN 0.062 nan 8.290 nan 0.000 0.408 248 I N 0.117 120.671 120.570 -0.026 0.000 2.226 248 I HA -0.317 3.903 4.170 0.083 0.000 0.245 248 I C 2.291 178.426 176.117 0.030 0.000 1.100 248 I CA 1.182 62.514 61.300 0.054 0.000 1.374 248 I CB -0.294 37.794 38.000 0.147 0.000 1.057 248 I HN 0.176 nan 8.210 nan 0.000 0.413 249 I N -0.005 120.489 120.570 -0.127 0.000 2.208 249 I HA -0.313 3.906 4.170 0.083 0.000 0.245 249 I C 2.628 178.754 176.117 0.015 0.000 1.097 249 I CA 1.166 62.398 61.300 -0.113 0.000 1.363 249 I CB -0.482 37.328 38.000 -0.316 0.000 1.051 249 I HN 0.310 nan 8.210 nan 0.000 0.413 250 Q N 0.662 120.448 119.800 -0.024 0.000 2.061 250 Q HA -0.210 4.179 4.340 0.083 0.000 0.204 250 Q C 2.506 178.529 176.000 0.038 0.000 0.984 250 Q CA 2.052 57.857 55.803 0.003 0.000 0.846 250 Q CB -0.566 28.161 28.738 -0.019 0.000 0.902 250 Q HN 0.602 nan 8.270 nan 0.000 0.421 251 A N 0.255 123.111 122.820 0.061 0.000 1.858 251 A HA -0.230 4.140 4.320 0.083 0.000 0.216 251 A C 2.040 179.686 177.584 0.102 0.000 1.190 251 A CA 1.571 53.656 52.037 0.081 0.000 0.617 251 A CB -1.125 17.935 19.000 0.100 0.000 0.827 251 A HN 0.431 nan 8.150 nan 0.000 0.443 252 Y N 1.514 121.828 120.300 0.024 0.000 2.114 252 Y HA -0.265 4.334 4.550 0.081 0.000 0.282 252 Y C 2.167 178.075 175.900 0.014 0.000 1.165 252 Y CA 2.351 60.469 58.100 0.029 0.000 1.148 252 Y CB -0.268 38.216 38.460 0.039 0.000 0.972 252 Y HN 0.350 nan 8.280 nan 0.000 0.504 253 N N 0.020 118.735 118.700 0.025 0.000 2.459 253 N HA -0.049 4.741 4.740 0.083 0.000 0.181 253 N C 1.592 177.054 175.510 -0.081 0.000 1.046 253 N CA 0.912 53.924 53.050 -0.064 0.000 0.904 253 N CB -0.250 38.259 38.487 0.036 0.000 0.964 253 N HN 0.463 nan 8.380 nan 0.000 0.444 254 A N 0.374 123.165 122.820 -0.048 0.000 2.235 254 A HA 0.293 4.663 4.320 0.083 0.000 0.208 254 A C 1.536 179.081 177.584 -0.065 0.000 1.172 254 A CA 0.871 52.884 52.037 -0.039 0.000 0.786 254 A CB -0.367 18.631 19.000 -0.005 0.000 0.804 254 A HN 0.311 nan 8.150 nan 0.000 0.479 255 G N -1.038 107.683 108.800 -0.131 0.000 2.141 255 G HA2 -0.215 3.794 3.960 0.083 0.000 0.242 255 G HA3 -0.215 3.794 3.960 0.083 0.000 0.242 255 G C 0.055 174.905 174.900 -0.084 0.000 0.982 255 G CA 0.196 45.215 45.100 -0.136 0.000 0.662 255 G HN 0.494 nan 8.290 nan 0.000 0.527 256 I N 1.395 121.939 120.570 -0.043 0.000 2.352 256 I HA 0.328 4.547 4.170 0.083 0.000 0.290 256 I C 0.953 177.103 176.117 0.056 0.000 1.036 256 I CA -0.943 60.366 61.300 0.016 0.000 1.336 256 I CB 1.452 39.483 38.000 0.051 0.000 1.407 256 I HN -0.124 nan 8.210 nan 0.000 0.497 257 V N 7.897 127.843 119.914 0.054 0.000 2.614 257 V HA 0.183 4.352 4.120 0.083 0.000 0.291 257 V C 0.191 176.361 176.094 0.127 0.000 1.049 257 V CA 0.019 62.378 62.300 0.097 0.000 1.038 257 V CB 0.968 32.828 31.823 0.061 0.000 0.980 257 V HN 0.436 nan 8.190 nan 0.000 0.481 258 I N 5.001 125.675 120.570 0.173 0.000 2.406 258 I HA 0.564 4.784 4.170 0.083 0.000 0.290 258 I C -0.526 175.687 176.117 0.159 0.000 0.999 258 I CA -0.421 60.980 61.300 0.168 0.000 1.124 258 I CB 1.969 40.089 38.000 0.200 0.000 1.289 258 I HN 0.279 nan 8.210 nan 0.000 0.441 259 V N 4.669 124.666 119.914 0.139 0.000 2.656 259 V HA 0.959 5.128 4.120 0.083 0.000 0.307 259 V C -0.280 175.890 176.094 0.126 0.000 1.051 259 V CA -0.543 61.836 62.300 0.132 0.000 0.893 259 V CB 1.667 33.560 31.823 0.116 0.000 0.999 259 V HN 0.879 nan 8.190 nan 0.000 0.426 260 A N 2.675 125.569 122.820 0.123 0.000 2.594 260 A HA 0.931 5.300 4.320 0.083 0.000 0.295 260 A C -0.378 177.265 177.584 0.099 0.000 1.071 260 A CA -0.218 51.884 52.037 0.109 0.000 0.685 260 A CB 1.512 20.573 19.000 0.102 0.000 1.285 260 A HN 1.694 nan 8.150 nan 0.000 0.405 261 A N 0.752 123.631 122.820 0.098 0.000 2.488 261 A HA 0.479 4.849 4.320 0.083 0.000 0.249 261 A C 1.425 179.048 177.584 0.065 0.000 1.083 261 A CA 0.480 52.576 52.037 0.098 0.000 0.768 261 A CB -0.110 18.957 19.000 0.113 0.000 1.017 261 A HN 2.101 nan 8.150 nan 0.000 0.496 262 S N 2.390 118.128 115.700 0.065 0.000 2.453 262 S HA 0.386 4.906 4.470 0.083 0.000 0.231 262 S C 1.048 175.660 174.600 0.020 0.000 1.005 262 S CA 0.876 59.091 58.200 0.025 0.000 0.949 262 S CB -0.740 62.477 63.200 0.028 0.000 0.774 262 S HN 2.687 nan 8.310 nan 0.000 0.510 263 G N 0.647 109.486 108.800 0.063 0.000 2.497 263 G HA2 -0.013 3.997 3.960 0.083 0.000 0.686 263 G HA3 -0.013 3.997 3.960 0.083 0.000 0.686 263 G C -0.883 174.088 174.900 0.118 0.000 1.288 263 G CA -0.384 44.754 45.100 0.064 0.000 0.899 263 G HN 0.232 nan 8.290 nan 0.000 0.608 264 N N 0.063 118.823 118.700 0.100 0.000 2.497 264 N HA 0.300 5.090 4.740 0.083 0.000 0.284 264 N C 0.302 175.886 175.510 0.123 0.000 1.459 264 N CA 0.016 53.157 53.050 0.152 0.000 0.899 264 N CB 1.250 39.709 38.487 -0.046 0.000 1.316 264 N HN 0.574 nan 8.380 nan 0.000 0.500 265 E N -0.577 119.682 120.200 0.098 0.000 2.603 265 E HA 0.278 4.677 4.350 0.083 0.000 0.211 265 E C 0.991 177.627 176.600 0.060 0.000 0.995 265 E CA -0.223 56.216 56.400 0.065 0.000 0.990 265 E CB 0.358 30.077 29.700 0.032 0.000 1.036 265 E HN 0.246 nan 8.360 nan 0.000 0.475 266 G N 1.041 109.888 108.800 0.078 0.000 2.296 266 G HA2 -0.316 3.693 3.960 0.083 0.000 0.282 266 G HA3 -0.316 3.693 3.960 0.083 0.000 0.282 266 G C 0.497 175.397 174.900 -0.001 0.000 1.014 266 G CA 0.334 45.450 45.100 0.026 0.000 0.812 266 G HN 0.529 nan 8.290 nan 0.000 0.508 267 A N 0.140 122.960 122.820 0.001 0.000 2.332 267 A HA 0.739 5.109 4.320 0.083 0.000 0.258 267 A C -0.051 177.516 177.584 -0.027 0.000 1.087 267 A CA -0.594 51.435 52.037 -0.013 0.000 0.802 267 A CB 0.723 19.715 19.000 -0.014 0.000 1.042 267 A HN 0.139 nan 8.150 nan 0.000 0.489 268 P HA 0.016 nan 4.420 nan 0.000 0.237 268 P C 0.109 177.390 177.300 -0.031 0.000 1.178 268 P CA 1.232 64.315 63.100 -0.028 0.000 0.766 268 P CB -0.020 31.668 31.700 -0.021 0.000 0.876 269 S N -2.497 113.173 115.700 -0.049 0.000 2.596 269 S HA 0.657 5.177 4.470 0.083 0.000 0.270 269 S C -3.388 171.146 174.600 -0.110 0.000 1.155 269 S CA -1.889 56.268 58.200 -0.072 0.000 0.827 269 S CB 1.389 64.534 63.200 -0.093 0.000 1.130 269 S HN -0.285 nan 8.310 nan 0.000 0.467 270 P HA 0.355 nan 4.420 nan 0.000 0.271 270 P C -0.294 176.835 177.300 -0.284 0.000 1.218 270 P CA -0.170 62.830 63.100 -0.167 0.000 0.780 270 P CB 0.480 32.087 31.700 -0.156 0.000 0.901 271 S N 0.968 116.545 115.700 -0.205 0.000 2.580 271 S HA 0.087 4.606 4.470 0.083 0.000 0.261 271 S C -0.114 174.244 174.600 -0.403 0.000 1.366 271 S CA 0.170 58.237 58.200 -0.222 0.000 0.996 271 S CB -0.230 62.929 63.200 -0.069 0.000 0.902 271 S HN 0.263 nan 8.310 nan 0.000 0.566 272 Y N 1.670 121.823 120.300 -0.244 0.000 2.320 272 Y HA 0.299 4.899 4.550 0.084 0.000 0.324 272 Y C -1.177 174.591 175.900 -0.221 0.000 1.190 272 Y CA -2.014 55.831 58.100 -0.425 0.000 1.215 272 Y CB 0.484 38.616 38.460 -0.545 0.000 1.221 272 Y HN 0.456 nan 8.280 nan 0.000 0.486 273 P HA -0.033 nan 4.420 nan 0.000 0.241 273 P C 0.921 178.098 177.300 -0.204 0.000 1.191 273 P CA 1.058 64.057 63.100 -0.169 0.000 0.771 273 P CB 0.104 31.940 31.700 0.226 0.000 0.929 274 A N 1.447 124.183 122.820 -0.140 0.000 1.958 274 A HA -0.165 4.205 4.320 0.083 0.000 0.221 274 A C 2.388 179.856 177.584 -0.193 0.000 1.178 274 A CA 2.208 54.188 52.037 -0.096 0.000 0.642 274 A CB -1.493 17.471 19.000 -0.060 0.000 0.816 274 A HN 0.272 nan 8.150 nan 0.000 0.453 275 A N -1.793 120.753 122.820 -0.457 0.000 2.168 275 A HA 0.223 4.592 4.320 0.083 0.000 0.215 275 A C 0.526 177.903 177.584 -0.344 0.000 1.152 275 A CA 0.052 51.773 52.037 -0.526 0.000 0.716 275 A CB -0.477 17.925 19.000 -0.997 0.000 0.794 275 A HN 0.437 nan 8.150 nan 0.000 0.465 276 Y N -0.173 120.042 120.300 -0.142 0.000 2.610 276 Y HA 0.173 4.772 4.550 0.083 0.000 0.332 276 Y C -1.344 174.507 175.900 -0.081 0.000 1.201 276 Y CA -1.578 56.431 58.100 -0.151 0.000 1.465 276 Y CB -0.131 38.224 38.460 -0.175 0.000 1.283 276 Y HN 0.125 nan 8.280 nan 0.000 0.563 277 P HA -0.108 nan 4.420 nan 0.000 0.222 277 P C 0.675 177.967 177.300 -0.013 0.000 1.147 277 P CA 1.270 64.385 63.100 0.026 0.000 0.790 277 P CB 0.382 32.091 31.700 0.014 0.000 0.780 278 E N -1.205 118.953 120.200 -0.069 0.000 2.427 278 E HA 0.018 4.418 4.350 0.083 0.000 0.196 278 E C 0.245 176.851 176.600 0.010 0.000 1.028 278 E CA 0.350 56.547 56.400 -0.339 0.000 0.864 278 E CB -0.092 29.395 29.700 -0.356 0.000 0.813 278 E HN 0.075 nan 8.360 nan 0.000 0.514 279 V N 1.255 121.246 119.914 0.130 0.000 2.581 279 V HA 0.301 4.471 4.120 0.083 0.000 0.303 279 V C -0.018 176.185 176.094 0.181 0.000 1.041 279 V CA -0.825 61.582 62.300 0.178 0.000 0.907 279 V CB 1.872 33.818 31.823 0.204 0.000 0.994 279 V HN 0.027 nan 8.190 nan 0.000 0.442 280 I N 4.037 124.724 120.570 0.195 0.000 2.308 280 I HA 0.392 4.611 4.170 0.083 0.000 0.293 280 I C 0.861 177.091 176.117 0.188 0.000 1.078 280 I CA 0.090 61.525 61.300 0.225 0.000 1.292 280 I CB 0.942 39.070 38.000 0.214 0.000 1.423 280 I HN 0.718 nan 8.210 nan 0.000 0.493 281 A N 7.001 129.935 122.820 0.190 0.000 2.454 281 A HA 0.505 4.874 4.320 0.083 0.000 0.260 281 A C -0.160 177.522 177.584 0.163 0.000 1.106 281 A CA -0.232 51.888 52.037 0.138 0.000 0.780 281 A CB 0.304 19.360 19.000 0.095 0.000 1.044 281 A HN 0.494 nan 8.150 nan 0.000 0.498 282 V N 3.305 123.297 119.914 0.130 0.000 2.409 282 V HA 0.596 4.766 4.120 0.083 0.000 0.291 282 V C 0.957 177.113 176.094 0.103 0.000 1.020 282 V CA -0.041 62.338 62.300 0.131 0.000 0.848 282 V CB 1.307 33.210 31.823 0.134 0.000 0.990 282 V HN 1.136 nan 8.190 nan 0.000 0.430 283 G N 2.999 111.847 108.800 0.081 0.000 2.522 283 G HA2 0.700 4.709 3.960 0.083 0.000 0.304 283 G HA3 0.700 4.709 3.960 0.083 0.000 0.304 283 G C -0.510 174.413 174.900 0.039 0.000 1.210 283 G CA -0.294 44.827 45.100 0.034 0.000 0.960 283 G HN 1.073 nan 8.290 nan 0.000 0.497 284 A N 0.148 122.968 122.820 0.000 0.000 2.304 284 A HA 0.666 5.036 4.320 0.083 0.000 0.314 284 A C 0.005 177.559 177.584 -0.050 0.000 1.187 284 A CA -0.681 51.371 52.037 0.024 0.000 0.810 284 A CB 0.489 19.565 19.000 0.126 0.000 1.183 284 A HN 1.073 nan 8.150 nan 0.000 0.487 285 I N -0.086 120.510 120.570 0.043 0.000 2.676 285 I HA 0.767 4.986 4.170 0.083 0.000 0.309 285 I C -0.136 176.093 176.117 0.187 0.000 0.990 285 I CA -0.911 60.442 61.300 0.087 0.000 1.168 285 I CB 1.517 39.626 38.000 0.182 0.000 1.343 285 I HN 0.639 nan 8.210 nan 0.000 0.482 286 D N 1.781 122.255 120.400 0.123 0.000 2.529 286 D HA 0.191 4.880 4.640 0.083 0.000 0.273 286 D C 0.999 177.247 176.300 -0.087 0.000 1.197 286 D CA -0.252 53.815 54.000 0.112 0.000 1.070 286 D CB 0.903 41.697 40.800 -0.009 0.000 1.134 286 D HN 0.653 nan 8.370 nan 0.000 0.590 287 S N -0.972 114.347 115.700 -0.634 0.000 2.507 287 S HA -0.118 4.402 4.470 0.083 0.000 0.235 287 S C 0.794 175.111 174.600 -0.471 0.000 0.988 287 S CA 0.208 57.710 58.200 -1.163 0.000 0.944 287 S CB -0.585 61.732 63.200 -1.472 0.000 0.762 287 S HN 0.453 nan 8.310 nan 0.000 0.526 288 N N 1.459 120.004 118.700 -0.258 0.000 2.336 288 N HA 0.093 4.883 4.740 0.083 0.000 0.189 288 N C -0.534 174.940 175.510 -0.061 0.000 1.113 288 N CA 0.478 53.446 53.050 -0.137 0.000 0.858 288 N CB -0.089 38.336 38.487 -0.103 0.000 0.970 288 N HN 0.246 nan 8.380 nan 0.000 0.471 289 D N -0.010 120.378 120.400 -0.020 0.000 3.041 289 D HA -0.169 4.521 4.640 0.083 0.000 0.220 289 D C -0.717 175.662 176.300 0.131 0.000 1.157 289 D CA 0.751 54.785 54.000 0.057 0.000 0.876 289 D CB -1.942 38.857 40.800 -0.002 0.000 1.107 289 D HN 0.426 nan 8.370 nan 0.000 0.422 290 N N 0.032 118.783 118.700 0.085 0.000 2.479 290 N HA 0.413 5.203 4.740 0.083 0.000 0.285 290 N C 0.210 175.736 175.510 0.028 0.000 1.075 290 N CA -0.693 52.410 53.050 0.089 0.000 0.967 290 N CB 1.127 39.612 38.487 -0.003 0.000 1.137 290 N HN 0.084 nan 8.380 nan 0.000 0.472 291 I N 2.347 122.849 120.570 -0.113 0.000 2.683 291 I HA 0.045 4.264 4.170 0.083 0.000 0.286 291 I C 0.214 176.155 176.117 -0.293 0.000 1.175 291 I CA 0.142 61.239 61.300 -0.338 0.000 1.429 291 I CB 0.094 37.686 38.000 -0.679 0.000 1.371 291 I HN 0.603 nan 8.210 nan 0.000 0.569 292 A N 5.196 127.787 122.820 -0.383 0.000 2.477 292 A HA 0.268 4.637 4.320 0.083 0.000 0.246 292 A C 1.304 178.522 177.584 -0.610 0.000 1.078 292 A CA 0.399 52.079 52.037 -0.595 0.000 0.770 292 A CB -0.003 18.316 19.000 -1.135 0.000 1.011 292 A HN 0.975 nan 8.150 nan 0.000 0.494 293 S N 1.757 117.201 115.700 -0.426 0.000 2.423 293 S HA -0.169 4.351 4.470 0.083 0.000 0.231 293 S C 1.257 175.761 174.600 -0.159 0.000 1.014 293 S CA 1.593 59.655 58.200 -0.230 0.000 0.965 293 S CB -0.709 62.434 63.200 -0.095 0.000 0.785 293 S HN 1.121 nan 8.310 nan 0.000 0.495 294 F N 1.753 121.687 119.950 -0.026 0.000 2.710 294 F HA 0.452 5.030 4.527 0.085 0.000 0.298 294 F C 0.961 176.745 175.800 -0.027 0.000 1.137 294 F CA -0.551 57.437 58.000 -0.020 0.000 1.444 294 F CB -1.095 37.901 39.000 -0.005 0.000 1.111 294 F HN 0.094 nan 8.300 nan 0.000 0.580 295 S N 1.855 117.429 115.700 -0.210 0.000 2.509 295 S HA 0.048 4.568 4.470 0.083 0.000 0.287 295 S C 0.167 174.748 174.600 -0.032 0.000 1.248 295 S CA -0.422 57.737 58.200 -0.068 0.000 1.089 295 S CB -0.818 62.238 63.200 -0.240 0.000 0.900 295 S HN 0.503 nan 8.310 nan 0.000 0.496 296 N N 3.874 122.591 118.700 0.029 0.000 2.407 296 N HA 0.042 4.831 4.740 0.083 0.000 0.250 296 N C 0.202 175.684 175.510 -0.046 0.000 1.236 296 N CA -0.370 52.675 53.050 -0.009 0.000 0.879 296 N CB 0.412 38.896 38.487 -0.005 0.000 1.088 296 N HN 0.453 nan 8.380 nan 0.000 0.450 297 R N 1.384 121.849 120.500 -0.057 0.000 2.580 297 R HA 0.124 4.513 4.340 0.083 0.000 0.267 297 R C 0.268 176.553 176.300 -0.025 0.000 1.125 297 R CA -0.267 55.787 56.100 -0.077 0.000 1.188 297 R CB -0.117 30.134 30.300 -0.083 0.000 1.155 297 R HN 0.663 nan 8.270 nan 0.000 0.586 298 Q N -1.390 118.402 119.800 -0.014 0.000 2.463 298 Q HA -0.153 4.237 4.340 0.083 0.000 0.299 298 Q C -1.997 174.149 176.000 0.245 0.000 1.353 298 Q CA 0.259 56.186 55.803 0.207 0.000 0.828 298 Q CB -1.565 27.325 28.738 0.254 0.000 1.157 298 Q HN 0.466 nan 8.270 nan 0.000 0.436 299 P HA -0.023 nan 4.420 nan 0.000 0.277 299 P C 0.383 177.950 177.300 0.446 0.000 1.276 299 P CA 0.061 63.278 63.100 0.196 0.000 0.788 299 P CB 0.712 32.468 31.700 0.093 0.000 1.114 300 E N -0.667 119.802 120.200 0.448 0.000 2.127 300 E HA 0.044 4.444 4.350 0.083 0.000 0.191 300 E C 0.472 177.373 176.600 0.501 0.000 0.964 300 E CA 0.484 57.263 56.400 0.633 0.000 0.832 300 E CB 0.317 30.373 29.700 0.593 0.000 0.790 300 E HN 0.330 nan 8.360 nan 0.000 0.465 301 V N -1.611 118.508 119.914 0.342 0.000 3.165 301 V HA 0.692 4.861 4.120 0.083 0.000 0.309 301 V C -0.606 175.595 176.094 0.179 0.000 1.267 301 V CA -0.484 61.977 62.300 0.270 0.000 1.067 301 V CB 1.612 33.593 31.823 0.262 0.000 1.082 301 V HN 0.165 nan 8.190 nan 0.000 0.451 302 S N -0.369 115.424 115.700 0.155 0.000 2.661 302 S HA 1.044 5.564 4.470 0.083 0.000 0.285 302 S C -0.415 174.245 174.600 0.100 0.000 1.138 302 S CA -0.266 58.004 58.200 0.117 0.000 0.855 302 S CB 1.716 64.988 63.200 0.120 0.000 1.136 302 S HN 2.597 nan 8.310 nan 0.000 0.484 303 A N 0.217 123.073 122.820 0.060 0.000 2.601 303 A HA 0.844 5.213 4.320 0.083 0.000 0.291 303 A C -3.428 174.092 177.584 -0.107 0.000 1.075 303 A CA -1.584 50.437 52.037 -0.027 0.000 0.671 303 A CB 0.360 19.361 19.000 0.002 0.000 1.277 303 A HN 0.559 nan 8.150 nan 0.000 0.417 304 P HA 0.237 nan 4.420 nan 0.000 0.260 304 P C 0.697 177.880 177.300 -0.194 0.000 1.185 304 P CA 1.225 64.075 63.100 -0.417 0.000 0.763 304 P CB 0.589 31.574 31.700 -1.191 0.000 0.776 305 G N 1.975 110.831 108.800 0.092 0.000 4.008 305 G HA2 0.317 4.327 3.960 0.083 0.000 0.278 305 G HA3 0.317 4.327 3.960 0.083 0.000 0.278 305 G C -0.622 174.475 174.900 0.329 0.000 1.021 305 G CA 0.051 45.274 45.100 0.206 0.000 0.833 305 G HN 0.398 nan 8.290 nan 0.000 0.454 306 V N 0.595 120.737 119.914 0.380 0.000 2.686 306 V HA 0.474 4.644 4.120 0.083 0.000 0.306 306 V C -0.102 176.269 176.094 0.462 0.000 1.065 306 V CA -0.477 62.056 62.300 0.388 0.000 0.894 306 V CB 1.794 33.805 31.823 0.314 0.000 1.004 306 V HN 0.356 nan 8.190 nan 0.000 0.424 307 D N 3.488 124.086 120.400 0.329 0.000 2.746 307 D HA -0.175 4.515 4.640 0.083 0.000 0.241 307 D C -0.588 175.960 176.300 0.415 0.000 1.140 307 D CA 0.430 54.632 54.000 0.335 0.000 0.707 307 D CB -0.436 40.548 40.800 0.306 0.000 1.034 307 D HN 0.259 nan 8.370 nan 0.000 0.423 308 I N 1.729 122.469 120.570 0.283 0.000 2.306 308 I HA 0.310 4.530 4.170 0.083 0.000 0.288 308 I C 0.582 176.866 176.117 0.279 0.000 1.036 308 I CA -0.941 60.493 61.300 0.223 0.000 1.221 308 I CB 0.593 38.742 38.000 0.248 0.000 1.385 308 I HN 0.228 nan 8.210 nan 0.000 0.472 309 L N 6.479 127.809 121.223 0.179 0.000 2.305 309 L HA 0.594 4.983 4.340 0.083 0.000 0.281 309 L C 0.178 177.050 176.870 0.003 0.000 1.085 309 L CA 0.969 55.906 54.840 0.163 0.000 0.813 309 L CB 1.201 43.338 42.059 0.131 0.000 1.157 309 L HN 0.696 nan 8.230 nan 0.000 0.436 310 S N 1.452 117.095 115.700 -0.095 0.000 2.757 310 S HA 0.618 5.137 4.470 0.083 0.000 0.285 310 S C -0.748 173.820 174.600 -0.055 0.000 1.196 310 S CA -0.054 57.970 58.200 -0.294 0.000 0.856 310 S CB 0.880 63.517 63.200 -0.937 0.000 1.212 310 S HN 0.916 nan 8.310 nan 0.000 0.516 311 T N 0.206 114.668 114.554 -0.152 0.000 2.856 311 T HA 0.552 4.951 4.350 0.083 0.000 0.306 311 T C -0.925 173.772 174.700 -0.006 0.000 1.062 311 T CA 0.117 62.059 62.100 -0.262 0.000 1.083 311 T CB 0.488 68.970 68.868 -0.642 0.000 0.984 311 T HN 0.561 nan 8.240 nan 0.000 0.542 312 Y N 1.114 121.309 120.300 -0.174 0.000 2.558 312 Y HA 0.454 5.053 4.550 0.083 0.000 0.333 312 Y C -2.825 173.074 175.900 -0.001 0.000 1.125 312 Y CA -2.376 55.710 58.100 -0.023 0.000 1.039 312 Y CB 2.188 40.676 38.460 0.046 0.000 1.331 312 Y HN 0.532 nan 8.280 nan 0.000 0.456 313 P HA 0.147 nan 4.420 nan 0.000 0.275 313 P C -1.213 176.052 177.300 -0.057 0.000 1.228 313 P CA 0.083 63.088 63.100 -0.159 0.000 0.786 313 P CB 0.737 32.289 31.700 -0.247 0.000 0.927 314 D N 1.998 122.370 120.400 -0.047 0.000 2.414 314 D HA 0.160 4.849 4.640 0.083 0.000 0.232 314 D C -0.376 175.828 176.300 -0.159 0.000 1.070 314 D CA 0.005 53.944 54.000 -0.102 0.000 0.839 314 D CB -0.177 40.568 40.800 -0.091 0.000 1.079 314 D HN 0.253 nan 8.370 nan 0.000 0.521 315 D N 1.058 121.283 120.400 -0.292 0.000 2.837 315 D HA -0.194 4.495 4.640 0.083 0.000 0.230 315 D C -0.247 175.736 176.300 -0.529 0.000 1.152 315 D CA 0.960 54.541 54.000 -0.699 0.000 0.736 315 D CB -1.226 39.316 40.800 -0.431 0.000 1.084 315 D HN 0.246 nan 8.370 nan 0.000 0.429 316 S N -1.806 113.725 115.700 -0.282 0.000 2.855 316 S HA 0.824 5.344 4.470 0.083 0.000 0.308 316 S C -1.206 173.088 174.600 -0.510 0.000 1.077 316 S CA -0.578 57.508 58.200 -0.189 0.000 0.896 316 S CB 1.222 64.450 63.200 0.046 0.000 1.339 316 S HN 0.102 nan 8.310 nan 0.000 0.602 317 Y N 0.077 120.514 120.300 0.227 0.000 2.534 317 Y HA 0.695 5.294 4.550 0.082 0.000 0.345 317 Y C -0.437 175.526 175.900 0.105 0.000 1.031 317 Y CA -0.660 57.544 58.100 0.175 0.000 1.022 317 Y CB 2.092 40.619 38.460 0.111 0.000 1.292 317 Y HN 0.718 nan 8.280 nan 0.000 0.459 318 E N -0.106 120.206 120.200 0.187 0.000 2.407 318 E HA 0.574 4.974 4.350 0.083 0.000 0.279 318 E C -1.738 174.931 176.600 0.114 0.000 1.012 318 E CA -0.674 55.696 56.400 -0.049 0.000 0.800 318 E CB 2.019 31.284 29.700 -0.724 0.000 1.276 318 E HN 0.485 nan 8.360 nan 0.000 0.452 319 T N 2.592 117.150 114.554 0.008 0.000 2.770 319 T HA 0.664 5.063 4.350 0.083 0.000 0.283 319 T C -0.579 174.076 174.700 -0.074 0.000 0.988 319 T CA -0.475 61.674 62.100 0.083 0.000 0.957 319 T CB 0.167 69.084 68.868 0.081 0.000 0.930 319 T HN 0.298 nan 8.240 nan 0.000 0.443 320 L N 3.346 124.498 121.223 -0.117 0.000 2.303 320 L HA 0.782 5.171 4.340 0.083 0.000 0.256 320 L C -0.494 176.356 176.870 -0.033 0.000 1.034 320 L CA -1.353 53.358 54.840 -0.215 0.000 0.832 320 L CB 2.180 43.905 42.059 -0.556 0.000 1.403 320 L HN 0.620 nan 8.230 nan 0.000 0.419 321 M N 0.151 119.730 119.600 -0.034 0.000 2.501 321 M HA 0.959 5.488 4.480 0.083 0.000 0.293 321 M C -0.604 175.662 176.300 -0.057 0.000 1.192 321 M CA -0.410 54.920 55.300 0.051 0.000 0.886 321 M CB 2.644 35.312 32.600 0.112 0.000 1.710 321 M HN 0.589 nan 8.290 nan 0.000 0.457 322 G N 0.515 109.354 108.800 0.064 0.000 2.350 322 G HA2 0.209 4.219 3.960 0.083 0.000 0.305 322 G HA3 0.209 4.219 3.960 0.083 0.000 0.305 322 G C -0.036 175.010 174.900 0.243 0.000 1.479 322 G CA -0.150 44.938 45.100 -0.019 0.000 0.949 322 G HN 1.099 nan 8.290 nan 0.000 0.651 323 T N -1.630 113.095 114.554 0.285 0.000 2.929 323 T HA 0.156 4.556 4.350 0.083 0.000 0.271 323 T C 2.519 177.319 174.700 0.166 0.000 1.085 323 T CA 2.064 64.302 62.100 0.229 0.000 1.125 323 T CB -0.163 68.823 68.868 0.197 0.000 0.874 323 T HN 1.805 nan 8.240 nan 0.000 0.494 324 A N 1.468 124.379 122.820 0.151 0.000 1.978 324 A HA 0.020 4.389 4.320 0.083 0.000 0.220 324 A C 2.230 179.870 177.584 0.093 0.000 1.170 324 A CA 1.783 53.903 52.037 0.138 0.000 0.636 324 A CB -0.705 18.424 19.000 0.215 0.000 0.810 324 A HN 0.491 nan 8.150 nan 0.000 0.448 325 M N -0.689 118.983 119.600 0.120 0.000 2.334 325 M HA 0.177 4.706 4.480 0.083 0.000 0.266 325 M C 2.305 178.752 176.300 0.244 0.000 1.082 325 M CA 1.232 56.632 55.300 0.166 0.000 1.141 325 M CB -0.560 32.155 32.600 0.192 0.000 1.380 325 M HN 0.386 nan 8.290 nan 0.000 0.440 326 A N -0.636 122.309 122.820 0.207 0.000 1.897 326 A HA -0.119 4.250 4.320 0.083 0.000 0.215 326 A C 2.253 179.969 177.584 0.219 0.000 1.181 326 A CA 2.086 54.240 52.037 0.196 0.000 0.620 326 A CB -1.240 17.836 19.000 0.125 0.000 0.821 326 A HN 0.425 nan 8.150 nan 0.000 0.443 327 T N 1.068 115.721 114.554 0.165 0.000 2.592 327 T HA -0.143 4.256 4.350 0.083 0.000 0.267 327 T C -0.212 174.558 174.700 0.118 0.000 1.060 327 T CA 2.110 64.292 62.100 0.136 0.000 1.167 327 T CB -1.323 67.617 68.868 0.119 0.000 0.863 327 T HN 0.501 nan 8.240 nan 0.000 0.431 328 P HA -0.102 nan 4.420 nan 0.000 0.220 328 P C 0.809 178.092 177.300 -0.028 0.000 1.148 328 P CA 1.439 64.541 63.100 0.002 0.000 0.803 328 P CB -0.205 31.456 31.700 -0.066 0.000 0.782 329 H N -0.501 118.576 119.070 0.012 0.000 2.353 329 H HA -0.079 4.536 4.556 0.098 0.000 0.300 329 H C 2.025 177.372 175.328 0.033 0.000 1.090 329 H CA 1.452 57.505 56.048 0.008 0.000 1.327 329 H CB -0.965 28.788 29.762 -0.016 0.000 1.383 329 H HN -0.095 nan 8.280 nan 0.000 0.508 330 V N -0.250 119.766 119.914 0.170 0.000 2.379 330 V HA -0.220 3.950 4.120 0.083 0.000 0.245 330 V C 2.252 178.401 176.094 0.092 0.000 1.044 330 V CA 1.860 64.235 62.300 0.126 0.000 1.036 330 V CB -0.457 31.445 31.823 0.131 0.000 0.664 330 V HN 0.404 nan 8.190 nan 0.000 0.453 331 S N 0.912 116.659 115.700 0.078 0.000 2.370 331 S HA -0.166 4.354 4.470 0.083 0.000 0.226 331 S C 2.113 176.737 174.600 0.039 0.000 1.033 331 S CA 1.489 59.722 58.200 0.054 0.000 1.011 331 S CB -0.802 62.425 63.200 0.044 0.000 0.852 331 S HN 0.693 nan 8.310 nan 0.000 0.457 332 G N 1.315 110.134 108.800 0.033 0.000 2.440 332 G HA2 -0.167 3.843 3.960 0.083 0.000 0.218 332 G HA3 -0.167 3.843 3.960 0.083 0.000 0.218 332 G C 1.448 176.388 174.900 0.067 0.000 1.154 332 G CA 1.054 46.176 45.100 0.037 0.000 0.767 332 G HN 0.436 nan 8.290 nan 0.000 0.552 333 V N 0.528 120.488 119.914 0.076 0.000 2.358 333 V HA -0.164 4.006 4.120 0.083 0.000 0.246 333 V C 3.042 179.172 176.094 0.059 0.000 1.047 333 V CA 1.441 63.786 62.300 0.076 0.000 1.035 333 V CB -0.382 31.486 31.823 0.075 0.000 0.658 333 V HN 0.251 nan 8.190 nan 0.000 0.452 334 V N 0.577 120.521 119.914 0.050 0.000 2.287 334 V HA -0.316 3.854 4.120 0.083 0.000 0.248 334 V C 2.753 178.867 176.094 0.033 0.000 1.053 334 V CA 2.199 64.520 62.300 0.034 0.000 1.027 334 V CB -1.303 30.541 31.823 0.035 0.000 0.646 334 V HN 0.567 nan 8.190 nan 0.000 0.447 335 A N -0.211 122.629 122.820 0.032 0.000 1.908 335 A HA -0.187 4.182 4.320 0.083 0.000 0.218 335 A C 2.222 179.835 177.584 0.048 0.000 1.181 335 A CA 2.006 54.057 52.037 0.023 0.000 0.627 335 A CB -0.584 18.420 19.000 0.006 0.000 0.818 335 A HN 0.528 nan 8.150 nan 0.000 0.445 336 L N -0.760 120.505 121.223 0.071 0.000 2.083 336 L HA -0.180 4.209 4.340 0.083 0.000 0.209 336 L C 2.485 179.415 176.870 0.099 0.000 1.083 336 L CA 1.191 56.090 54.840 0.098 0.000 0.752 336 L CB -0.542 41.592 42.059 0.126 0.000 0.899 336 L HN 0.382 nan 8.230 nan 0.000 0.433 337 I N -0.744 119.875 120.570 0.081 0.000 2.142 337 I HA -0.281 3.939 4.170 0.083 0.000 0.240 337 I C 2.740 178.932 176.117 0.124 0.000 1.078 337 I CA 1.217 62.568 61.300 0.086 0.000 1.343 337 I CB -0.314 37.705 38.000 0.032 0.000 1.046 337 I HN 0.337 nan 8.210 nan 0.000 0.405 338 Q N 0.493 120.348 119.800 0.091 0.000 2.119 338 Q HA -0.111 4.278 4.340 0.083 0.000 0.201 338 Q C 2.426 178.535 176.000 0.182 0.000 0.972 338 Q CA 1.648 57.524 55.803 0.120 0.000 0.847 338 Q CB -0.371 28.398 28.738 0.052 0.000 0.903 338 Q HN 0.567 nan 8.270 nan 0.000 0.433 339 A N 1.277 124.173 122.820 0.128 0.000 1.873 339 A HA -0.060 4.309 4.320 0.083 0.000 0.215 339 A C 2.352 180.045 177.584 0.181 0.000 1.186 339 A CA 1.855 53.970 52.037 0.129 0.000 0.616 339 A CB -0.671 18.375 19.000 0.077 0.000 0.823 339 A HN 0.356 nan 8.150 nan 0.000 0.442 340 A N -1.840 121.081 122.820 0.168 0.000 1.898 340 A HA -0.101 4.268 4.320 0.083 0.000 0.216 340 A C 2.155 179.856 177.584 0.196 0.000 1.181 340 A CA 1.615 53.744 52.037 0.154 0.000 0.620 340 A CB -0.799 18.283 19.000 0.136 0.000 0.819 340 A HN 0.646 nan 8.150 nan 0.000 0.442 341 Y N -1.640 118.748 120.300 0.147 0.000 2.224 341 Y HA -0.226 4.373 4.550 0.082 0.000 0.289 341 Y C 2.214 178.252 175.900 0.230 0.000 1.146 341 Y CA 2.000 60.231 58.100 0.219 0.000 1.182 341 Y CB -0.403 38.172 38.460 0.190 0.000 0.983 341 Y HN 0.466 nan 8.280 nan 0.000 0.524 342 Y N 0.586 121.018 120.300 0.220 0.000 2.220 342 Y HA -0.251 4.348 4.550 0.082 0.000 0.291 342 Y C 2.705 178.618 175.900 0.023 0.000 1.129 342 Y CA 2.090 60.265 58.100 0.126 0.000 1.161 342 Y CB -0.590 37.935 38.460 0.107 0.000 0.997 342 Y HN 0.211 nan 8.280 nan 0.000 0.522 343 Q N 0.445 120.341 119.800 0.160 0.000 2.152 343 Q HA -0.292 4.097 4.340 0.083 0.000 0.206 343 Q C 2.198 178.108 176.000 -0.150 0.000 0.985 343 Q CA 2.268 58.089 55.803 0.029 0.000 0.863 343 Q CB -0.148 28.624 28.738 0.058 0.000 0.904 343 Q HN 0.492 nan 8.270 nan 0.000 0.422 344 K N -1.386 118.865 120.400 -0.249 0.000 2.166 344 K HA -0.071 4.298 4.320 0.083 0.000 0.201 344 K C 0.806 176.980 176.600 -0.710 0.000 1.052 344 K CA 0.831 56.810 56.287 -0.512 0.000 0.969 344 K CB 0.229 32.316 32.500 -0.688 0.000 0.761 344 K HN 0.251 nan 8.250 nan 0.000 0.459 345 Y N -1.184 118.894 120.300 -0.370 0.000 2.426 345 Y HA 0.272 4.871 4.550 0.081 0.000 0.249 345 Y C 1.005 176.688 175.900 -0.361 0.000 1.103 345 Y CA 0.038 57.909 58.100 -0.382 0.000 1.256 345 Y CB 1.649 39.776 38.460 -0.554 0.000 1.208 345 Y HN 0.239 nan 8.280 nan 0.000 0.519 346 G N 1.575 110.110 108.800 -0.441 0.000 2.160 346 G HA2 -0.282 3.727 3.960 0.083 0.000 0.251 346 G HA3 -0.282 3.727 3.960 0.083 0.000 0.251 346 G C -0.036 174.576 174.900 -0.481 0.000 1.008 346 G CA 0.685 45.361 45.100 -0.706 0.000 0.724 346 G HN 0.467 nan 8.290 nan 0.000 0.514 347 K N -1.187 119.110 120.400 -0.172 0.000 2.578 347 K HA 0.755 5.125 4.320 0.083 0.000 0.287 347 K C -0.126 176.769 176.600 0.490 0.000 1.010 347 K CA -1.007 55.423 56.287 0.239 0.000 0.889 347 K CB 1.436 34.038 32.500 0.170 0.000 1.514 347 K HN 0.690 nan 8.250 nan 0.000 0.424 348 I N -1.422 119.377 120.570 0.381 0.000 2.863 348 I HA 0.482 4.702 4.170 0.083 0.000 0.311 348 I C -0.575 175.547 176.117 0.009 0.000 1.026 348 I CA -1.534 59.926 61.300 0.267 0.000 1.077 348 I CB 1.178 39.266 38.000 0.147 0.000 1.262 348 I HN 0.454 nan 8.210 nan 0.000 0.461 349 L N 2.691 123.742 121.223 -0.287 0.000 2.436 349 L HA 0.402 4.791 4.340 0.083 0.000 0.265 349 L C -2.058 174.697 176.870 -0.192 0.000 1.168 349 L CA -1.447 53.159 54.840 -0.390 0.000 0.815 349 L CB 0.008 41.748 42.059 -0.531 0.000 1.109 349 L HN 0.438 nan 8.230 nan 0.000 0.462 350 P HA 0.016 nan 4.420 nan 0.000 0.270 350 P C 0.722 177.940 177.300 -0.138 0.000 1.223 350 P CA -0.412 62.603 63.100 -0.141 0.000 0.785 350 P CB 0.607 32.235 31.700 -0.120 0.000 0.923 351 V N 0.550 120.375 119.914 -0.148 0.000 2.307 351 V HA -0.022 4.148 4.120 0.083 0.000 0.245 351 V C 1.409 177.500 176.094 -0.005 0.000 1.045 351 V CA 2.202 64.457 62.300 -0.074 0.000 1.024 351 V CB -1.900 29.866 31.823 -0.095 0.000 0.651 351 V HN 1.080 nan 8.190 nan 0.000 0.449 352 G N 0.373 109.182 108.800 0.016 0.000 2.681 352 G HA2 -0.109 3.900 3.960 0.083 0.000 0.220 352 G HA3 -0.109 3.900 3.960 0.083 0.000 0.220 352 G C -0.059 174.974 174.900 0.222 0.000 1.353 352 G CA 0.077 45.222 45.100 0.075 0.000 0.872 352 G HN 1.109 nan 8.290 nan 0.000 0.557 353 T N -3.401 111.260 114.554 0.178 0.000 2.887 353 T HA 0.614 5.013 4.350 0.083 0.000 0.292 353 T C 0.969 175.850 174.700 0.301 0.000 1.087 353 T CA 0.506 62.749 62.100 0.239 0.000 1.009 353 T CB 1.818 70.806 68.868 0.200 0.000 1.203 353 T HN 1.598 nan 8.240 nan 0.000 0.518 354 F N 1.168 121.232 119.950 0.190 0.000 2.120 354 F HA -0.103 4.474 4.527 0.083 0.000 0.300 354 F C 1.697 177.606 175.800 0.180 0.000 1.095 354 F CA 1.888 60.013 58.000 0.209 0.000 1.249 354 F CB -0.196 38.839 39.000 0.058 0.000 0.995 354 F HN 0.614 nan 8.300 nan 0.000 0.480 355 D N -0.173 120.338 120.400 0.185 0.000 2.355 355 D HA -0.082 4.607 4.640 0.083 0.000 0.218 355 D C 0.177 176.507 176.300 0.050 0.000 1.004 355 D CA 0.361 54.407 54.000 0.076 0.000 0.880 355 D CB -0.467 40.416 40.800 0.137 0.000 0.911 355 D HN 0.336 nan 8.370 nan 0.000 0.528 356 D N 1.058 121.509 120.400 0.086 0.000 2.450 356 D HA 0.013 4.703 4.640 0.083 0.000 0.247 356 D C 1.193 177.503 176.300 0.017 0.000 1.162 356 D CA 0.175 54.199 54.000 0.040 0.000 0.879 356 D CB 0.791 41.591 40.800 -0.001 0.000 1.163 356 D HN 0.204 nan 8.370 nan 0.000 0.472 357 I N 0.301 120.864 120.570 -0.011 0.000 3.817 357 I HA 0.158 4.377 4.170 0.083 0.000 0.325 357 I C 0.291 176.388 176.117 -0.032 0.000 1.550 357 I CA -0.648 60.633 61.300 -0.031 0.000 1.100 357 I CB 0.380 38.383 38.000 0.006 0.000 1.216 357 I HN 0.037 nan 8.210 nan 0.000 0.481 358 S N 0.949 116.624 115.700 -0.042 0.000 2.730 358 S HA 0.477 4.997 4.470 0.083 0.000 0.284 358 S C 0.566 175.130 174.600 -0.060 0.000 1.153 358 S CA -0.785 57.392 58.200 -0.038 0.000 0.995 358 S CB 1.453 64.635 63.200 -0.031 0.000 1.058 358 S HN 0.435 nan 8.310 nan 0.000 0.552 359 K N 0.283 120.655 120.400 -0.046 0.000 2.500 359 K HA 0.286 4.656 4.320 0.083 0.000 0.206 359 K C -0.083 176.475 176.600 -0.069 0.000 1.034 359 K CA -0.357 55.899 56.287 -0.052 0.000 1.179 359 K CB -0.360 32.129 32.500 -0.020 0.000 0.884 359 K HN 0.305 nan 8.250 nan 0.000 0.493 360 N N 1.500 120.151 118.700 -0.081 0.000 2.280 360 N HA -0.016 4.773 4.740 0.083 0.000 0.192 360 N C 0.043 175.468 175.510 -0.141 0.000 1.109 360 N CA 0.552 53.544 53.050 -0.097 0.000 0.855 360 N CB 0.903 39.351 38.487 -0.065 0.000 0.974 360 N HN 0.456 nan 8.380 nan 0.000 0.482 361 T N -4.314 110.149 114.554 -0.151 0.000 2.864 361 T HA 0.368 4.767 4.350 0.083 0.000 0.299 361 T C 1.290 175.879 174.700 -0.186 0.000 1.166 361 T CA -0.717 61.283 62.100 -0.166 0.000 1.007 361 T CB 1.465 70.265 68.868 -0.114 0.000 1.219 361 T HN -0.272 nan 8.240 nan 0.000 0.506 362 V N 1.537 121.347 119.914 -0.174 0.000 2.250 362 V HA -0.219 3.950 4.120 0.083 0.000 0.250 362 V C 2.949 178.922 176.094 -0.202 0.000 1.060 362 V CA 2.213 64.422 62.300 -0.153 0.000 1.030 362 V CB -0.915 30.848 31.823 -0.099 0.000 0.643 362 V HN 0.864 nan 8.190 nan 0.000 0.445 363 R N -0.067 120.292 120.500 -0.234 0.000 2.092 363 R HA -0.046 4.344 4.340 0.083 0.000 0.231 363 R C 2.504 178.259 176.300 -0.909 0.000 1.119 363 R CA 1.245 57.053 56.100 -0.486 0.000 0.970 363 R CB -0.840 29.296 30.300 -0.273 0.000 0.864 363 R HN 0.607 nan 8.270 nan 0.000 0.440 364 G N 1.192 109.700 108.800 -0.487 0.000 2.440 364 G HA2 -0.252 3.757 3.960 0.083 0.000 0.218 364 G HA3 -0.252 3.757 3.960 0.083 0.000 0.218 364 G C 1.422 176.141 174.900 -0.303 0.000 1.154 364 G CA 0.743 45.628 45.100 -0.358 0.000 0.767 364 G HN 0.174 nan 8.290 nan 0.000 0.552 365 I N 0.330 120.757 120.570 -0.238 0.000 2.252 365 I HA -0.088 4.131 4.170 0.083 0.000 0.245 365 I C 2.698 178.730 176.117 -0.143 0.000 1.102 365 I CA 0.461 61.672 61.300 -0.149 0.000 1.385 365 I CB -0.139 37.797 38.000 -0.105 0.000 1.064 365 I HN 0.133 nan 8.210 nan 0.000 0.414 366 L N -0.170 120.929 121.223 -0.205 0.000 2.042 366 L HA -0.286 4.104 4.340 0.083 0.000 0.210 366 L C 2.537 179.373 176.870 -0.057 0.000 1.076 366 L CA 1.801 56.569 54.840 -0.121 0.000 0.749 366 L CB -1.019 40.973 42.059 -0.113 0.000 0.893 366 L HN 0.374 nan 8.230 nan 0.000 0.432 367 H N -0.204 118.725 119.070 -0.236 0.000 2.357 367 H HA -0.112 4.491 4.556 0.079 0.000 0.301 367 H C 2.237 177.447 175.328 -0.197 0.000 1.082 367 H CA 1.477 57.259 56.048 -0.444 0.000 1.342 367 H CB 0.032 29.116 29.762 -1.130 0.000 1.389 367 H HN 0.451 nan 8.280 nan 0.000 0.511 368 I N -0.758 119.793 120.570 -0.033 0.000 3.603 368 I HA 0.023 4.242 4.170 0.083 0.000 0.297 368 I C 1.715 177.842 176.117 0.016 0.000 1.269 368 I CA 1.040 62.341 61.300 0.002 0.000 1.361 368 I CB 0.122 38.112 38.000 -0.017 0.000 1.063 368 I HN 0.102 nan 8.210 nan 0.000 0.448 369 T N -1.217 113.342 114.554 0.009 0.000 3.040 369 T HA 0.501 4.901 4.350 0.083 0.000 0.250 369 T C 0.989 175.707 174.700 0.030 0.000 1.058 369 T CA 0.149 62.258 62.100 0.016 0.000 0.988 369 T CB -0.162 68.710 68.868 0.006 0.000 0.993 369 T HN 0.332 nan 8.240 nan 0.000 0.519 370 A N 1.786 124.638 122.820 0.054 0.000 2.483 370 A HA 0.345 4.715 4.320 0.083 0.000 0.238 370 A C 0.232 177.845 177.584 0.047 0.000 1.070 370 A CA -0.359 51.720 52.037 0.070 0.000 0.770 370 A CB -0.141 18.936 19.000 0.129 0.000 1.008 370 A HN 0.350 nan 8.150 nan 0.000 0.497 371 D N 1.103 121.518 120.400 0.025 0.000 2.344 371 D HA 0.133 4.823 4.640 0.083 0.000 0.253 371 D C -0.646 175.628 176.300 -0.042 0.000 1.255 371 D CA 0.073 54.065 54.000 -0.013 0.000 0.894 371 D CB 0.468 41.252 40.800 -0.027 0.000 1.067 371 D HN 0.419 nan 8.370 nan 0.000 0.492 372 D N 4.523 124.900 120.400 -0.039 0.000 2.383 372 D HA 0.098 4.788 4.640 0.083 0.000 0.245 372 D C -0.133 176.068 176.300 -0.165 0.000 1.263 372 D CA -0.140 53.824 54.000 -0.060 0.000 0.936 372 D CB -0.021 40.774 40.800 -0.010 0.000 1.053 372 D HN 0.391 nan 8.370 nan 0.000 0.507 373 L N 2.383 123.405 121.223 -0.334 0.000 2.400 373 L HA 0.663 5.053 4.340 0.083 0.000 0.264 373 L C 1.613 178.186 176.870 -0.495 0.000 1.061 373 L CA -0.496 53.993 54.840 -0.584 0.000 0.799 373 L CB 0.896 42.249 42.059 -1.178 0.000 1.240 373 L HN 0.580 nan 8.230 nan 0.000 0.461 374 G N 0.713 109.293 108.800 -0.367 0.000 2.598 374 G HA2 -0.193 3.816 3.960 0.083 0.000 0.244 374 G HA3 -0.193 3.816 3.960 0.083 0.000 0.244 374 G C -2.662 172.206 174.900 -0.053 0.000 1.302 374 G CA -0.952 44.120 45.100 -0.047 0.000 0.903 374 G HN 0.470 nan 8.290 nan 0.000 0.575 375 P HA 0.309 nan 4.420 nan 0.000 0.266 375 P C 0.588 177.870 177.300 -0.031 0.000 1.193 375 P CA 0.392 63.477 63.100 -0.025 0.000 0.770 375 P CB 0.135 31.821 31.700 -0.023 0.000 0.836 376 T N 2.197 116.742 114.554 -0.016 0.000 2.934 376 T HA 0.381 4.780 4.350 0.083 0.000 0.306 376 T C 0.733 175.443 174.700 0.017 0.000 1.042 376 T CA 1.283 63.381 62.100 -0.003 0.000 1.145 376 T CB -0.355 68.517 68.868 0.006 0.000 0.982 376 T HN 0.881 nan 8.240 nan 0.000 0.544 377 G N 2.385 111.204 108.800 0.032 0.000 2.660 377 G HA2 -0.194 3.815 3.960 0.083 0.000 0.215 377 G HA3 -0.194 3.815 3.960 0.083 0.000 0.215 377 G C -0.535 174.381 174.900 0.027 0.000 1.345 377 G CA -0.373 44.769 45.100 0.071 0.000 0.877 377 G HN 0.942 nan 8.290 nan 0.000 0.549 378 W N 2.213 123.376 121.300 -0.229 0.000 2.223 378 W HA 0.469 5.182 4.660 0.088 0.000 0.334 378 W C 0.635 177.047 176.519 -0.179 0.000 1.334 378 W CA 0.978 58.070 57.345 -0.421 0.000 1.246 378 W CB 0.270 29.259 29.460 -0.784 0.000 1.184 378 W HN 0.924 nan 8.180 nan 0.000 0.563 379 D N 2.666 122.446 120.400 -1.032 0.000 2.552 379 D HA 0.524 5.214 4.640 0.083 0.000 0.239 379 D C 0.285 175.717 176.300 -1.447 0.000 1.139 379 D CA -0.420 53.022 54.000 -0.929 0.000 0.914 379 D CB 1.373 41.963 40.800 -0.349 0.000 1.461 379 D HN 0.351 nan 8.370 nan 0.000 0.462 380 A N 0.446 122.722 122.820 -0.907 0.000 2.121 380 A HA -0.121 4.249 4.320 0.083 0.000 0.218 380 A C 1.228 178.553 177.584 -0.432 0.000 1.154 380 A CA 1.366 53.044 52.037 -0.597 0.000 0.679 380 A CB -0.558 18.307 19.000 -0.225 0.000 0.795 380 A HN 0.612 nan 8.150 nan 0.000 0.458 381 D N -1.380 118.760 120.400 -0.434 0.000 2.232 381 D HA -0.019 4.670 4.640 0.083 0.000 0.220 381 D C 1.198 177.154 176.300 -0.573 0.000 0.982 381 D CA 1.295 54.995 54.000 -0.501 0.000 0.892 381 D CB -0.355 40.087 40.800 -0.596 0.000 1.040 381 D HN 0.595 nan 8.370 nan 0.000 0.463 382 Y N 0.733 120.866 120.300 -0.279 0.000 2.482 382 Y HA 0.275 4.876 4.550 0.085 0.000 0.270 382 Y C 1.837 177.607 175.900 -0.216 0.000 1.152 382 Y CA 0.176 58.156 58.100 -0.201 0.000 1.292 382 Y CB 0.222 38.589 38.460 -0.156 0.000 1.070 382 Y HN 0.028 nan 8.280 nan 0.000 0.528 383 G N 0.666 109.258 108.800 -0.348 0.000 2.596 383 G HA2 -0.424 3.586 3.960 0.083 0.000 0.295 383 G HA3 -0.424 3.586 3.960 0.083 0.000 0.295 383 G C 0.646 175.327 174.900 -0.365 0.000 1.240 383 G CA 0.820 45.614 45.100 -0.511 0.000 0.985 383 G HN 0.384 nan 8.290 nan 0.000 0.555 384 Y N 2.151 122.499 120.300 0.080 0.000 2.483 384 Y HA 0.293 4.889 4.550 0.077 0.000 0.291 384 Y C 2.116 178.043 175.900 0.046 0.000 1.143 384 Y CA 2.232 60.380 58.100 0.080 0.000 1.289 384 Y CB -0.243 38.261 38.460 0.072 0.000 0.983 384 Y HN 1.562 nan 8.280 nan 0.000 0.556 385 G N -1.033 107.876 108.800 0.181 0.000 2.331 385 G HA2 -0.032 3.978 3.960 0.083 0.000 0.402 385 G HA3 -0.032 3.978 3.960 0.083 0.000 0.402 385 G C -1.614 173.367 174.900 0.136 0.000 1.275 385 G CA -0.843 44.326 45.100 0.115 0.000 1.003 385 G HN -0.138 nan 8.290 nan 0.000 0.500 386 V N 1.389 121.353 119.914 0.083 0.000 2.455 386 V HA 0.440 4.610 4.120 0.083 0.000 0.273 386 V C 1.491 177.629 176.094 0.073 0.000 1.045 386 V CA 0.070 62.420 62.300 0.083 0.000 0.976 386 V CB 0.717 32.574 31.823 0.057 0.000 0.993 386 V HN 1.610 nan 8.190 nan 0.000 0.475 387 V N 3.997 123.961 119.914 0.084 0.000 2.788 387 V HA 0.352 4.522 4.120 0.083 0.000 0.307 387 V C 0.259 176.384 176.094 0.052 0.000 1.069 387 V CA -0.252 62.093 62.300 0.075 0.000 1.173 387 V CB -0.015 31.861 31.823 0.088 0.000 0.925 387 V HN 0.895 nan 8.190 nan 0.000 0.492 388 R N 3.239 123.764 120.500 0.041 0.000 2.507 388 R HA 0.605 4.994 4.340 0.083 0.000 0.298 388 R C 0.819 177.131 176.300 0.020 0.000 1.087 388 R CA -0.031 56.083 56.100 0.024 0.000 0.917 388 R CB 1.775 32.084 30.300 0.015 0.000 1.173 388 R HN 0.937 nan 8.270 nan 0.000 0.472 389 A N 2.568 125.399 122.820 0.018 0.000 1.902 389 A HA -0.146 4.224 4.320 0.083 0.000 0.217 389 A C 2.111 179.698 177.584 0.005 0.000 1.181 389 A CA 1.956 54.005 52.037 0.021 0.000 0.623 389 A CB -0.292 18.727 19.000 0.031 0.000 0.818 389 A HN 0.762 nan 8.150 nan 0.000 0.443 390 A N -0.299 122.508 122.820 -0.022 0.000 1.892 390 A HA -0.116 4.253 4.320 0.083 0.000 0.218 390 A C 2.209 179.790 177.584 -0.004 0.000 1.188 390 A CA 1.658 53.679 52.037 -0.027 0.000 0.631 390 A CB -0.599 18.370 19.000 -0.051 0.000 0.822 390 A HN 0.476 nan 8.150 nan 0.000 0.447 391 L N -1.208 120.015 121.223 -0.001 0.000 2.072 391 L HA -0.141 4.249 4.340 0.083 0.000 0.205 391 L C 3.150 180.028 176.870 0.014 0.000 1.079 391 L CA 0.955 55.799 54.840 0.007 0.000 0.752 391 L CB -0.671 41.391 42.059 0.005 0.000 0.906 391 L HN 0.478 nan 8.230 nan 0.000 0.436 392 A N -0.127 122.702 122.820 0.015 0.000 1.892 392 A HA -0.202 4.168 4.320 0.083 0.000 0.218 392 A C 2.280 179.885 177.584 0.035 0.000 1.188 392 A CA 2.164 54.211 52.037 0.017 0.000 0.631 392 A CB -0.871 18.139 19.000 0.016 0.000 0.822 392 A HN 0.230 nan 8.150 nan 0.000 0.447 393 V N -0.092 119.849 119.914 0.044 0.000 2.379 393 V HA -0.278 3.892 4.120 0.083 0.000 0.245 393 V C 2.717 178.853 176.094 0.071 0.000 1.044 393 V CA 2.179 64.519 62.300 0.068 0.000 1.036 393 V CB -0.788 31.073 31.823 0.064 0.000 0.664 393 V HN 0.798 nan 8.190 nan 0.000 0.453 394 Q N 0.291 120.119 119.800 0.046 0.000 2.096 394 Q HA -0.247 4.143 4.340 0.083 0.000 0.204 394 Q C 2.226 178.259 176.000 0.055 0.000 0.982 394 Q CA 2.231 58.060 55.803 0.043 0.000 0.850 394 Q CB -0.303 28.449 28.738 0.024 0.000 0.901 394 Q HN 0.612 nan 8.270 nan 0.000 0.422 395 A N 0.671 123.520 122.820 0.048 0.000 1.933 395 A HA -0.108 4.261 4.320 0.083 0.000 0.218 395 A C 2.261 179.895 177.584 0.082 0.000 1.175 395 A CA 1.709 53.774 52.037 0.047 0.000 0.628 395 A CB -0.902 18.110 19.000 0.020 0.000 0.814 395 A HN 0.582 nan 8.150 nan 0.000 0.444 396 A N -0.552 122.335 122.820 0.112 0.000 1.929 396 A HA 0.101 4.471 4.320 0.083 0.000 0.216 396 A C 1.978 179.766 177.584 0.340 0.000 1.176 396 A CA 1.311 53.474 52.037 0.210 0.000 0.628 396 A CB -0.404 18.725 19.000 0.215 0.000 0.816 396 A HN 0.462 nan 8.150 nan 0.000 0.444 397 L N -0.962 120.399 121.223 0.229 0.000 2.567 397 L HA 0.186 4.575 4.340 0.083 0.000 0.225 397 L C 1.503 178.469 176.870 0.161 0.000 1.119 397 L CA 0.023 54.984 54.840 0.201 0.000 0.871 397 L CB -0.357 41.757 42.059 0.092 0.000 1.036 397 L HN 0.417 nan 8.230 nan 0.000 0.459 398 G N 0.000 108.879 108.800 0.132 0.000 5.446 398 G HA2 0.000 4.010 3.960 0.083 0.000 0.244 398 G HA3 0.000 4.010 3.960 0.083 0.000 0.244 398 G CA 0.000 45.155 45.100 0.091 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925