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 2bvw_1_A DATA FIRST_RESID 90 DATA SEQUENCE NGNPFEGVQL WANNYYRSEV HTLAIPQITD PALRAAASAV AEVPSFQWLD DATA SEQUENCE RNVTVDTLLV QTLSEIREAN QAGANPQYAA QIVVYDLPDR DcAAAASNGE DATA SEQUENCE WAIANNGVNN YKAYINRIRE ILISFSDVRT ILVIEPDSLA NMVTNMNVPK DATA SEQUENCE cSGAASTYRE LTIYALKQLD LPHVAMYMDA GHAGWLGWPA NIQPAAELFA DATA SEQUENCE KIYEDAGKPR AVRGLATNVA NYNAWSVSSP PPYTSPNPNY DEKHYIEAFR DATA SEQUENCE PLLEARGFPA QFIVDQGRSG KQPTGQKEWG HWcNAIGTGF GMRPTANTGH DATA SEQUENCE QYVDAFVWVK PGGECDGTSD TTAARYDYHc GLEDALKPAP EAGQWFNEYF DATA SEQUENCE IQLLRNANPP F 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 90 N HA 0.000 nan 4.740 nan 0.000 0.220 90 N C 0.000 175.520 175.510 0.017 0.000 1.280 90 N CA 0.000 53.056 53.050 0.011 0.000 0.885 90 N CB 0.000 38.488 38.487 0.001 0.000 1.341 91 G N -0.608 108.200 108.800 0.013 0.000 2.448 91 G HA2 0.316 3.918 3.960 -0.597 0.000 0.285 91 G HA3 0.316 3.918 3.960 -0.597 0.000 0.285 91 G C -0.491 174.435 174.900 0.043 0.000 1.176 91 G CA -0.287 44.828 45.100 0.024 0.000 0.852 91 G HN 0.686 nan 8.290 nan 0.000 0.530 92 N N 1.869 120.611 118.700 0.070 0.000 2.442 92 N HA 0.156 4.537 4.740 -0.597 0.000 0.265 92 N C -0.979 174.601 175.510 0.117 0.000 1.138 92 N CA -2.158 50.973 53.050 0.135 0.000 0.956 92 N CB 1.747 40.317 38.487 0.138 0.000 1.067 92 N HN 0.132 nan 8.380 nan 0.000 0.474 93 P HA -0.056 nan 4.420 nan 0.000 0.226 93 P C 0.669 177.860 177.300 -0.181 0.000 1.153 93 P CA 0.947 64.007 63.100 -0.066 0.000 0.777 93 P CB 0.004 31.622 31.700 -0.135 0.000 0.794 94 F N -0.056 119.928 119.950 0.056 0.000 2.743 94 F HA 0.116 4.274 4.527 -0.614 0.000 0.297 94 F C 1.377 177.179 175.800 0.004 0.000 1.131 94 F CA 0.318 58.333 58.000 0.025 0.000 1.426 94 F CB -0.288 38.717 39.000 0.008 0.000 1.116 94 F HN -0.202 nan 8.300 nan 0.000 0.583 95 E N 0.258 120.543 120.200 0.142 0.000 2.283 95 E HA 0.343 4.334 4.350 -0.597 0.000 0.278 95 E C 1.125 177.744 176.600 0.033 0.000 1.027 95 E CA 0.443 56.889 56.400 0.076 0.000 0.843 95 E CB 1.153 30.889 29.700 0.061 0.000 1.062 95 E HN 0.301 nan 8.360 nan 0.000 0.401 96 G N 1.464 110.274 108.800 0.017 0.000 2.159 96 G HA2 -0.259 3.343 3.960 -0.597 0.000 0.256 96 G HA3 -0.259 3.343 3.960 -0.597 0.000 0.256 96 G C 0.221 175.108 174.900 -0.021 0.000 0.977 96 G CA 0.438 45.535 45.100 -0.004 0.000 0.652 96 G HN 0.538 nan 8.290 nan 0.000 0.531 97 V N -4.034 115.868 119.914 -0.020 0.000 3.130 97 V HA 0.861 4.623 4.120 -0.597 0.000 0.310 97 V C -0.263 175.801 176.094 -0.051 0.000 1.158 97 V CA -1.339 60.933 62.300 -0.046 0.000 1.029 97 V CB 1.856 33.657 31.823 -0.038 0.000 1.057 97 V HN 0.259 nan 8.190 nan 0.000 0.436 98 Q N 1.245 120.976 119.800 -0.115 0.000 2.245 98 Q HA 0.645 4.627 4.340 -0.597 0.000 0.256 98 Q C -1.268 174.775 176.000 0.072 0.000 0.942 98 Q CA -0.707 55.027 55.803 -0.115 0.000 0.896 98 Q CB 2.426 30.879 28.738 -0.475 0.000 1.272 98 Q HN 0.690 nan 8.270 nan 0.000 0.442 99 L N 2.027 123.337 121.223 0.145 0.000 2.265 99 L HA 0.261 4.242 4.340 -0.597 0.000 0.288 99 L C -0.140 176.935 176.870 0.341 0.000 1.058 99 L CA -0.599 54.364 54.840 0.205 0.000 0.809 99 L CB 0.500 42.641 42.059 0.137 0.000 1.179 99 L HN 0.525 nan 8.230 nan 0.000 0.429 100 W N 4.283 125.698 121.300 0.191 0.000 2.308 100 W HA 0.278 4.575 4.660 -0.605 0.000 0.324 100 W C -0.281 176.245 176.519 0.011 0.000 1.387 100 W CA -0.718 56.669 57.345 0.070 0.000 1.250 100 W CB 0.842 30.272 29.460 -0.051 0.000 1.257 100 W HN 0.539 nan 8.180 nan 0.000 0.554 101 A N 6.082 128.638 122.820 -0.440 0.000 2.302 101 A HA 0.198 4.160 4.320 -0.597 0.000 0.295 101 A C 0.018 177.338 177.584 -0.440 0.000 1.235 101 A CA -0.522 51.333 52.037 -0.304 0.000 0.876 101 A CB -0.181 18.672 19.000 -0.245 0.000 1.133 101 A HN 0.727 nan 8.150 nan 0.000 0.533 102 N N 1.574 120.264 118.700 -0.018 0.000 2.444 102 N HA 0.038 4.419 4.740 -0.597 0.000 0.255 102 N C 0.366 175.965 175.510 0.148 0.000 1.255 102 N CA -0.097 53.060 53.050 0.179 0.000 0.933 102 N CB 0.421 39.104 38.487 0.327 0.000 1.143 102 N HN 0.517 nan 8.380 nan 0.000 0.453 103 N N -0.600 118.221 118.700 0.202 0.000 2.463 103 N HA -0.085 4.297 4.740 -0.597 0.000 0.181 103 N C 0.776 176.384 175.510 0.162 0.000 1.078 103 N CA 0.267 53.393 53.050 0.126 0.000 0.902 103 N CB -0.234 38.319 38.487 0.110 0.000 0.970 103 N HN 0.679 nan 8.380 nan 0.000 0.451 104 Y N -0.375 120.001 120.300 0.127 0.000 2.163 104 Y HA -0.206 3.991 4.550 -0.589 0.000 0.288 104 Y C 2.046 178.007 175.900 0.101 0.000 1.136 104 Y CA 1.665 59.832 58.100 0.111 0.000 1.147 104 Y CB -0.563 37.992 38.460 0.159 0.000 0.987 104 Y HN 0.172 nan 8.280 nan 0.000 0.509 105 Y N 0.996 121.430 120.300 0.222 0.000 2.200 105 Y HA -0.184 4.011 4.550 -0.591 0.000 0.290 105 Y C 2.810 178.681 175.900 -0.048 0.000 1.137 105 Y CA 1.981 60.150 58.100 0.116 0.000 1.163 105 Y CB -0.475 38.146 38.460 0.268 0.000 0.988 105 Y HN 0.068 nan 8.280 nan 0.000 0.518 106 R N -0.438 120.109 120.500 0.078 0.000 2.083 106 R HA -0.170 3.811 4.340 -0.597 0.000 0.237 106 R C 2.295 178.517 176.300 -0.130 0.000 1.137 106 R CA 1.870 57.967 56.100 -0.005 0.000 0.951 106 R CB -0.438 29.878 30.300 0.027 0.000 0.851 106 R HN 0.299 nan 8.270 nan 0.000 0.434 107 S N 0.588 116.180 115.700 -0.180 0.000 2.382 107 S HA -0.141 3.970 4.470 -0.597 0.000 0.228 107 S C 1.569 175.904 174.600 -0.442 0.000 1.027 107 S CA 1.462 59.514 58.200 -0.247 0.000 0.991 107 S CB -0.128 62.941 63.200 -0.217 0.000 0.823 107 S HN 0.458 nan 8.310 nan 0.000 0.469 108 E N 0.537 120.331 120.200 -0.676 0.000 2.051 108 E HA -0.114 3.878 4.350 -0.597 0.000 0.192 108 E C 2.161 178.012 176.600 -1.248 0.000 0.991 108 E CA 1.298 57.062 56.400 -1.059 0.000 0.799 108 E CB -0.261 28.632 29.700 -1.345 0.000 0.748 108 E HN 0.261 nan 8.360 nan 0.000 0.449 109 V N 1.300 120.529 119.914 -1.143 0.000 2.261 109 V HA -0.265 3.497 4.120 -0.597 0.000 0.246 109 V C 2.189 177.900 176.094 -0.638 0.000 1.047 109 V CA 1.884 63.602 62.300 -0.970 0.000 1.015 109 V CB -0.622 30.767 31.823 -0.722 0.000 0.642 109 V HN 0.367 nan 8.190 nan 0.000 0.446 110 H N 0.171 119.000 119.070 -0.402 0.000 2.428 110 H HA -0.075 4.122 4.556 -0.598 0.000 0.296 110 H C 2.493 177.673 175.328 -0.247 0.000 1.062 110 H CA 2.061 57.957 56.048 -0.254 0.000 1.350 110 H CB -0.045 29.605 29.762 -0.187 0.000 1.403 110 H HN 0.643 nan 8.280 nan 0.000 0.533 111 T N -1.892 112.537 114.554 -0.208 0.000 3.044 111 T HA 0.105 4.097 4.350 -0.597 0.000 0.255 111 T C 2.033 176.598 174.700 -0.225 0.000 1.073 111 T CA 0.158 62.146 62.100 -0.186 0.000 1.125 111 T CB -0.125 68.635 68.868 -0.180 0.000 0.908 111 T HN 0.126 nan 8.240 nan 0.000 0.480 112 L N 0.009 121.009 121.223 -0.372 0.000 2.515 112 L HA 0.541 4.523 4.340 -0.597 0.000 0.202 112 L C 3.114 179.848 176.870 -0.226 0.000 1.056 112 L CA 0.598 55.243 54.840 -0.325 0.000 0.847 112 L CB -0.595 41.162 42.059 -0.504 0.000 1.131 112 L HN 0.258 nan 8.230 nan 0.000 0.484 113 A N 0.787 123.397 122.820 -0.351 0.000 1.843 113 A HA -0.050 3.912 4.320 -0.597 0.000 0.213 113 A C 2.172 179.738 177.584 -0.031 0.000 1.202 113 A CA 1.127 53.114 52.037 -0.084 0.000 0.607 113 A CB -0.633 18.233 19.000 -0.224 0.000 0.847 113 A HN 0.241 nan 8.150 nan 0.000 0.445 114 I N 0.340 120.837 120.570 -0.123 0.000 2.208 114 I HA -0.177 3.635 4.170 -0.597 0.000 0.245 114 I C -0.690 175.412 176.117 -0.025 0.000 1.097 114 I CA 1.399 62.657 61.300 -0.070 0.000 1.363 114 I CB -0.974 36.934 38.000 -0.154 0.000 1.051 114 I HN 0.241 nan 8.210 nan 0.000 0.413 115 P HA -0.145 nan 4.420 nan 0.000 0.222 115 P C 1.080 178.386 177.300 0.010 0.000 1.147 115 P CA 1.280 64.373 63.100 -0.012 0.000 0.790 115 P CB -0.049 31.636 31.700 -0.025 0.000 0.780 116 Q N -1.163 118.653 119.800 0.027 0.000 2.319 116 Q HA 0.182 4.164 4.340 -0.597 0.000 0.202 116 Q C 0.393 176.431 176.000 0.064 0.000 0.896 116 Q CA -0.018 55.816 55.803 0.051 0.000 0.942 116 Q CB 0.289 29.074 28.738 0.079 0.000 1.083 116 Q HN 0.324 nan 8.270 nan 0.000 0.510 117 I N 1.139 121.747 120.570 0.064 0.000 2.304 117 I HA 0.047 3.859 4.170 -0.597 0.000 0.291 117 I C 0.899 177.044 176.117 0.047 0.000 1.018 117 I CA -0.067 61.276 61.300 0.071 0.000 1.260 117 I CB 1.706 39.763 38.000 0.095 0.000 1.390 117 I HN -0.002 nan 8.210 nan 0.000 0.475 118 T N 2.375 116.954 114.554 0.042 0.000 2.896 118 T HA -0.074 3.917 4.350 -0.597 0.000 0.263 118 T C 0.660 175.377 174.700 0.029 0.000 1.050 118 T CA 0.591 62.710 62.100 0.031 0.000 1.140 118 T CB -0.171 68.713 68.868 0.027 0.000 0.877 118 T HN 0.542 nan 8.240 nan 0.000 0.457 119 D N 1.599 122.017 120.400 0.031 0.000 2.390 119 D HA 0.114 4.396 4.640 -0.597 0.000 0.249 119 D C -1.757 174.561 176.300 0.030 0.000 1.144 119 D CA -2.366 51.650 54.000 0.028 0.000 0.880 119 D CB 1.554 42.370 40.800 0.026 0.000 1.182 119 D HN -0.048 nan 8.370 nan 0.000 0.451 120 P HA -0.118 nan 4.420 nan 0.000 0.215 120 P C 0.835 178.155 177.300 0.033 0.000 1.153 120 P CA 1.719 64.836 63.100 0.028 0.000 0.853 120 P CB 0.144 31.859 31.700 0.025 0.000 0.788 121 A N -1.090 121.750 122.820 0.034 0.000 1.930 121 A HA -0.137 3.825 4.320 -0.597 0.000 0.217 121 A C 2.099 179.711 177.584 0.047 0.000 1.175 121 A CA 1.239 53.300 52.037 0.041 0.000 0.627 121 A CB -1.527 17.496 19.000 0.039 0.000 0.815 121 A HN 0.084 nan 8.150 nan 0.000 0.443 122 L N -0.127 121.122 121.223 0.043 0.000 2.093 122 L HA -0.052 3.930 4.340 -0.597 0.000 0.208 122 L C 2.532 179.434 176.870 0.055 0.000 1.085 122 L CA 1.503 56.371 54.840 0.047 0.000 0.755 122 L CB -0.703 41.383 42.059 0.043 0.000 0.904 122 L HN 0.331 nan 8.230 nan 0.000 0.435 123 R N -1.017 119.512 120.500 0.048 0.000 2.083 123 R HA -0.150 3.832 4.340 -0.597 0.000 0.237 123 R C 2.150 178.465 176.300 0.025 0.000 1.137 123 R CA 1.426 57.548 56.100 0.036 0.000 0.951 123 R CB -0.612 29.704 30.300 0.026 0.000 0.851 123 R HN 0.412 nan 8.270 nan 0.000 0.434 124 A N 1.177 124.018 122.820 0.036 0.000 1.933 124 A HA -0.080 3.882 4.320 -0.597 0.000 0.218 124 A C 2.369 179.981 177.584 0.046 0.000 1.175 124 A CA 1.600 53.663 52.037 0.042 0.000 0.628 124 A CB -0.504 18.526 19.000 0.050 0.000 0.814 124 A HN 0.402 nan 8.150 nan 0.000 0.444 125 A N -0.019 122.832 122.820 0.052 0.000 1.877 125 A HA 0.158 4.120 4.320 -0.597 0.000 0.216 125 A C 2.521 180.057 177.584 -0.081 0.000 1.186 125 A CA 2.096 54.162 52.037 0.049 0.000 0.620 125 A CB -1.070 17.979 19.000 0.081 0.000 0.822 125 A HN 1.053 nan 8.150 nan 0.000 0.443 126 A N -0.744 122.071 122.820 -0.010 0.000 1.908 126 A HA -0.142 3.820 4.320 -0.597 0.000 0.218 126 A C 2.495 180.063 177.584 -0.027 0.000 1.181 126 A CA 2.275 54.365 52.037 0.088 0.000 0.627 126 A CB -1.048 18.088 19.000 0.226 0.000 0.818 126 A HN 0.605 nan 8.150 nan 0.000 0.445 127 S N -0.498 115.157 115.700 -0.074 0.000 2.383 127 S HA -0.057 4.055 4.470 -0.597 0.000 0.229 127 S C 2.098 176.703 174.600 0.009 0.000 1.030 127 S CA 1.602 59.764 58.200 -0.065 0.000 1.002 127 S CB -0.439 62.776 63.200 0.025 0.000 0.829 127 S HN 0.819 nan 8.310 nan 0.000 0.467 128 A N 0.339 123.153 122.820 -0.009 0.000 1.929 128 A HA 0.061 4.023 4.320 -0.597 0.000 0.216 128 A C 2.328 179.868 177.584 -0.074 0.000 1.176 128 A CA 1.445 53.504 52.037 0.037 0.000 0.628 128 A CB -1.010 18.105 19.000 0.191 0.000 0.816 128 A HN 0.501 nan 8.150 nan 0.000 0.444 129 V N -0.191 119.478 119.914 -0.408 0.000 2.809 129 V HA -0.057 3.704 4.120 -0.597 0.000 0.256 129 V C 2.615 178.742 176.094 0.055 0.000 1.080 129 V CA 1.688 63.691 62.300 -0.495 0.000 1.102 129 V CB -0.512 30.742 31.823 -0.948 0.000 0.705 129 V HN 0.569 nan 8.190 nan 0.000 0.475 130 A N -0.550 122.338 122.820 0.113 0.000 2.070 130 A HA -0.118 3.844 4.320 -0.597 0.000 0.220 130 A C 1.924 179.617 177.584 0.182 0.000 1.159 130 A CA 1.482 53.651 52.037 0.220 0.000 0.656 130 A CB -0.266 18.794 19.000 0.099 0.000 0.800 130 A HN 0.587 nan 8.150 nan 0.000 0.453 131 E N -0.247 120.001 120.200 0.079 0.000 2.479 131 E HA 0.115 4.107 4.350 -0.597 0.000 0.193 131 E C -0.016 176.562 176.600 -0.036 0.000 1.049 131 E CA 0.001 56.406 56.400 0.009 0.000 0.870 131 E CB -0.097 29.606 29.700 0.005 0.000 0.944 131 E HN 0.310 nan 8.360 nan 0.000 0.492 132 V N 4.839 124.717 119.914 -0.059 0.000 2.508 132 V HA 0.070 3.832 4.120 -0.597 0.000 0.281 132 V C -2.062 173.918 176.094 -0.190 0.000 1.041 132 V CA -1.153 60.999 62.300 -0.246 0.000 1.016 132 V CB 0.692 32.156 31.823 -0.598 0.000 0.984 132 V HN 0.009 nan 8.190 nan 0.000 0.478 133 P HA 0.177 nan 4.420 nan 0.000 0.268 133 P C -0.260 177.054 177.300 0.022 0.000 1.541 133 P CA -0.049 63.020 63.100 -0.053 0.000 1.093 133 P CB 0.401 32.093 31.700 -0.014 0.000 1.551 134 S N 2.952 118.707 115.700 0.093 0.000 2.654 134 S HA 0.528 4.640 4.470 -0.597 0.000 0.283 134 S C 0.062 174.847 174.600 0.308 0.000 1.180 134 S CA -0.691 57.682 58.200 0.289 0.000 1.021 134 S CB 0.496 63.852 63.200 0.261 0.000 1.018 134 S HN 0.067 nan 8.310 nan 0.000 0.532 135 F N 1.258 121.370 119.950 0.269 0.000 2.553 135 F HA 0.237 4.468 4.527 -0.493 0.000 0.356 135 F C 1.123 177.118 175.800 0.324 0.000 1.142 135 F CA 0.189 58.328 58.000 0.232 0.000 1.322 135 F CB 0.536 39.615 39.000 0.130 0.000 1.126 135 F HN 0.651 nan 8.300 nan 0.000 0.599 136 Q N 3.055 123.067 119.800 0.354 0.000 2.303 136 Q HA 0.226 4.207 4.340 -0.597 0.000 0.257 136 Q C -1.679 174.526 176.000 0.341 0.000 0.941 136 Q CA -0.708 55.303 55.803 0.347 0.000 0.931 136 Q CB 0.650 29.507 28.738 0.198 0.000 1.215 136 Q HN 0.560 nan 8.270 nan 0.000 0.437 137 W N 4.611 125.980 121.300 0.115 0.000 2.351 137 W HA 0.324 4.918 4.660 -0.110 0.000 0.311 137 W C -0.451 176.125 176.519 0.095 0.000 1.168 137 W CA -0.549 56.872 57.345 0.125 0.000 1.200 137 W CB 0.794 30.322 29.460 0.113 0.000 1.221 137 W HN 0.557 nan 8.180 nan 0.000 0.519 138 L N 5.065 126.472 121.223 0.307 0.000 2.598 138 L HA 0.077 4.059 4.340 -0.597 0.000 0.241 138 L C 1.310 178.392 176.870 0.352 0.000 1.244 138 L CA -0.119 54.885 54.840 0.273 0.000 1.198 138 L CB -0.305 41.889 42.059 0.226 0.000 1.448 138 L HN 0.523 nan 8.230 nan 0.000 0.406 139 D N 0.192 120.793 120.400 0.336 0.000 2.347 139 D HA -0.069 4.213 4.640 -0.597 0.000 0.215 139 D C 0.677 177.008 176.300 0.051 0.000 0.976 139 D CA 0.319 54.507 54.000 0.313 0.000 0.884 139 D CB 0.511 41.546 40.800 0.392 0.000 0.915 139 D HN 0.322 nan 8.370 nan 0.000 0.526 140 R N -0.584 119.931 120.500 0.024 0.000 2.771 140 R HA 0.241 4.223 4.340 -0.597 0.000 0.274 140 R C 0.260 176.530 176.300 -0.050 0.000 0.987 140 R CA -0.705 55.322 56.100 -0.121 0.000 0.908 140 R CB 1.071 31.334 30.300 -0.061 0.000 1.213 140 R HN -0.222 nan 8.270 nan 0.000 0.468 141 N N 0.595 119.189 118.700 -0.176 0.000 2.223 141 N HA -0.151 4.231 4.740 -0.597 0.000 0.185 141 N C 1.403 177.004 175.510 0.152 0.000 1.016 141 N CA 1.144 54.255 53.050 0.101 0.000 0.863 141 N CB 0.124 38.705 38.487 0.156 0.000 0.983 141 N HN 0.351 nan 8.380 nan 0.000 0.429 142 V N 0.443 120.404 119.914 0.079 0.000 2.720 142 V HA -0.188 3.573 4.120 -0.597 0.000 0.256 142 V C 2.059 178.204 176.094 0.085 0.000 1.082 142 V CA 2.336 64.686 62.300 0.084 0.000 1.101 142 V CB -1.158 30.702 31.823 0.062 0.000 0.693 142 V HN 0.725 nan 8.190 nan 0.000 0.479 143 T N -3.137 111.469 114.554 0.087 0.000 2.962 143 T HA -0.111 3.881 4.350 -0.597 0.000 0.270 143 T C 1.743 176.486 174.700 0.072 0.000 1.088 143 T CA 1.498 63.642 62.100 0.074 0.000 1.127 143 T CB -0.305 68.604 68.868 0.069 0.000 0.883 143 T HN 0.313 nan 8.240 nan 0.000 0.493 144 V N 2.228 122.198 119.914 0.094 0.000 2.261 144 V HA -0.124 3.637 4.120 -0.597 0.000 0.246 144 V C 2.445 178.565 176.094 0.043 0.000 1.047 144 V CA 2.051 64.381 62.300 0.051 0.000 1.015 144 V CB -0.481 31.374 31.823 0.054 0.000 0.642 144 V HN 0.516 nan 8.190 nan 0.000 0.446 145 D N -0.718 119.720 120.400 0.063 0.000 2.340 145 D HA 0.005 4.287 4.640 -0.597 0.000 0.220 145 D C 1.801 178.133 176.300 0.053 0.000 1.039 145 D CA 1.179 55.215 54.000 0.059 0.000 0.866 145 D CB 0.530 41.370 40.800 0.065 0.000 0.913 145 D HN 0.688 nan 8.370 nan 0.000 0.523 146 T N -2.006 112.579 114.554 0.051 0.000 3.571 146 T HA 0.012 4.004 4.350 -0.597 0.000 0.217 146 T C 1.866 176.589 174.700 0.038 0.000 0.925 146 T CA -0.212 61.918 62.100 0.050 0.000 1.376 146 T CB -0.153 68.752 68.868 0.061 0.000 1.375 146 T HN -0.166 nan 8.240 nan 0.000 0.404 147 L N 1.435 122.684 121.223 0.043 0.000 2.046 147 L HA 0.184 4.165 4.340 -0.597 0.000 0.208 147 L C 2.539 179.410 176.870 0.002 0.000 1.077 147 L CA 1.237 56.100 54.840 0.040 0.000 0.747 147 L CB -1.568 40.511 42.059 0.034 0.000 0.896 147 L HN 0.349 nan 8.230 nan 0.000 0.432 148 L N -1.181 120.033 121.223 -0.014 0.000 2.017 148 L HA -0.151 3.830 4.340 -0.597 0.000 0.208 148 L C 2.431 179.212 176.870 -0.148 0.000 1.073 148 L CA 1.562 56.364 54.840 -0.063 0.000 0.745 148 L CB -0.605 41.426 42.059 -0.046 0.000 0.894 148 L HN 0.022 nan 8.230 nan 0.000 0.432 149 V N -0.265 119.589 119.914 -0.100 0.000 2.287 149 V HA -0.350 3.411 4.120 -0.597 0.000 0.248 149 V C 2.601 178.579 176.094 -0.193 0.000 1.053 149 V CA 2.155 64.375 62.300 -0.133 0.000 1.027 149 V CB -0.700 31.140 31.823 0.029 0.000 0.646 149 V HN 0.576 nan 8.190 nan 0.000 0.447 150 Q N -0.556 119.189 119.800 -0.092 0.000 2.061 150 Q HA -0.203 3.778 4.340 -0.597 0.000 0.204 150 Q C 2.381 178.301 176.000 -0.134 0.000 0.984 150 Q CA 2.250 58.014 55.803 -0.066 0.000 0.846 150 Q CB -0.452 28.290 28.738 0.006 0.000 0.902 150 Q HN 0.610 nan 8.270 nan 0.000 0.421 151 T N 1.371 115.840 114.554 -0.141 0.000 2.708 151 T HA -0.107 3.885 4.350 -0.597 0.000 0.266 151 T C 1.849 176.264 174.700 -0.476 0.000 1.037 151 T CA 0.957 62.932 62.100 -0.209 0.000 1.146 151 T CB -0.214 68.599 68.868 -0.092 0.000 0.865 151 T HN 0.165 nan 8.240 nan 0.000 0.435 152 L N 0.798 121.686 121.223 -0.560 0.000 2.083 152 L HA -0.092 3.890 4.340 -0.597 0.000 0.209 152 L C 2.833 179.245 176.870 -0.762 0.000 1.083 152 L CA 0.935 55.280 54.840 -0.825 0.000 0.752 152 L CB -0.574 40.703 42.059 -1.304 0.000 0.899 152 L HN 0.236 nan 8.230 nan 0.000 0.433 153 S N -0.283 115.070 115.700 -0.578 0.000 2.368 153 S HA -0.180 3.931 4.470 -0.597 0.000 0.224 153 S C 1.809 176.300 174.600 -0.183 0.000 1.029 153 S CA 1.252 59.358 58.200 -0.157 0.000 0.988 153 S CB -0.182 63.010 63.200 -0.014 0.000 0.838 153 S HN 0.464 nan 8.310 nan 0.000 0.462 154 E N 0.974 121.003 120.200 -0.285 0.000 2.077 154 E HA -0.090 3.902 4.350 -0.597 0.000 0.193 154 E C 1.962 178.201 176.600 -0.602 0.000 0.989 154 E CA 1.069 57.279 56.400 -0.316 0.000 0.800 154 E CB -0.297 29.291 29.700 -0.186 0.000 0.746 154 E HN 0.472 nan 8.360 nan 0.000 0.452 155 I N 0.807 120.827 120.570 -0.916 0.000 2.226 155 I HA -0.273 3.539 4.170 -0.597 0.000 0.245 155 I C 2.750 178.677 176.117 -0.316 0.000 1.100 155 I CA 1.038 61.828 61.300 -0.851 0.000 1.374 155 I CB -0.294 37.249 38.000 -0.761 0.000 1.057 155 I HN 0.058 nan 8.210 nan 0.000 0.413 156 R N 1.340 121.717 120.500 -0.205 0.000 2.091 156 R HA -0.212 3.769 4.340 -0.597 0.000 0.238 156 R C 2.106 178.390 176.300 -0.027 0.000 1.136 156 R CA 1.763 57.839 56.100 -0.039 0.000 0.959 156 R CB -0.166 30.186 30.300 0.086 0.000 0.856 156 R HN 0.390 nan 8.270 nan 0.000 0.437 157 E N -0.147 120.024 120.200 -0.048 0.000 2.077 157 E HA -0.191 3.801 4.350 -0.597 0.000 0.193 157 E C 1.981 178.592 176.600 0.019 0.000 0.989 157 E CA 1.182 57.576 56.400 -0.009 0.000 0.800 157 E CB -0.119 29.576 29.700 -0.008 0.000 0.746 157 E HN 0.515 nan 8.360 nan 0.000 0.452 158 A N 1.797 124.624 122.820 0.013 0.000 1.902 158 A HA -0.212 3.749 4.320 -0.597 0.000 0.217 158 A C 1.865 179.540 177.584 0.153 0.000 1.181 158 A CA 1.570 53.679 52.037 0.120 0.000 0.623 158 A CB -0.431 18.676 19.000 0.179 0.000 0.818 158 A HN 0.148 nan 8.150 nan 0.000 0.443 159 N N -0.340 118.430 118.700 0.116 0.000 2.216 159 N HA -0.104 4.278 4.740 -0.597 0.000 0.183 159 N C 1.768 177.312 175.510 0.057 0.000 1.017 159 N CA 1.231 54.342 53.050 0.101 0.000 0.861 159 N CB -0.443 38.086 38.487 0.069 0.000 0.986 159 N HN 0.645 nan 8.380 nan 0.000 0.428 160 Q N -0.165 119.658 119.800 0.039 0.000 2.364 160 Q HA 0.118 4.099 4.340 -0.597 0.000 0.207 160 Q C 1.318 177.336 176.000 0.032 0.000 0.970 160 Q CA 0.795 56.613 55.803 0.025 0.000 0.888 160 Q CB 0.088 28.835 28.738 0.016 0.000 0.951 160 Q HN 0.354 nan 8.270 nan 0.000 0.469 161 A N -0.663 122.186 122.820 0.048 0.000 2.238 161 A HA 0.324 4.286 4.320 -0.597 0.000 0.210 161 A C 1.321 178.935 177.584 0.051 0.000 1.179 161 A CA 0.780 52.847 52.037 0.050 0.000 0.827 161 A CB 0.199 19.236 19.000 0.062 0.000 0.856 161 A HN 0.388 nan 8.150 nan 0.000 0.488 162 G N -1.763 107.069 108.800 0.053 0.000 2.143 162 G HA2 0.213 3.815 3.960 -0.597 0.000 0.175 162 G HA3 0.213 3.815 3.960 -0.597 0.000 0.175 162 G C 0.364 175.295 174.900 0.051 0.000 1.004 162 G CA 0.013 45.138 45.100 0.042 0.000 0.671 162 G HN 1.486 nan 8.290 nan 0.000 0.512 163 A N -0.150 122.723 122.820 0.088 0.000 2.587 163 A HA 0.474 4.435 4.320 -0.597 0.000 0.233 163 A C 0.470 178.048 177.584 -0.010 0.000 1.049 163 A CA 1.379 53.466 52.037 0.083 0.000 0.754 163 A CB 0.232 19.345 19.000 0.189 0.000 0.977 163 A HN 1.650 nan 8.150 nan 0.000 0.509 164 N N 1.726 120.394 118.700 -0.053 0.000 2.519 164 N HA 0.541 4.922 4.740 -0.597 0.000 0.291 164 N C -2.821 172.626 175.510 -0.104 0.000 1.107 164 N CA -1.245 51.763 53.050 -0.070 0.000 0.904 164 N CB 1.820 40.289 38.487 -0.031 0.000 1.500 164 N HN 0.422 nan 8.380 nan 0.000 0.510 165 P HA 0.158 nan 4.420 nan 0.000 0.274 165 P C -0.639 176.540 177.300 -0.202 0.000 1.256 165 P CA -0.352 62.672 63.100 -0.127 0.000 0.795 165 P CB 0.436 32.074 31.700 -0.102 0.000 1.038 166 Q N -0.316 119.412 119.800 -0.121 0.000 2.474 166 Q HA 0.093 4.075 4.340 -0.597 0.000 0.256 166 Q C -0.883 175.037 176.000 -0.133 0.000 1.048 166 Q CA 0.051 55.804 55.803 -0.083 0.000 0.922 166 Q CB -0.121 28.610 28.738 -0.012 0.000 1.288 166 Q HN 0.324 nan 8.270 nan 0.000 0.484 167 Y N -0.106 120.227 120.300 0.055 0.000 2.307 167 Y HA 0.526 4.716 4.550 -0.600 0.000 0.324 167 Y C 0.207 176.115 175.900 0.013 0.000 1.238 167 Y CA -0.129 58.025 58.100 0.090 0.000 1.280 167 Y CB 1.616 40.200 38.460 0.208 0.000 1.248 167 Y HN 0.806 nan 8.280 nan 0.000 0.508 168 A N 1.243 124.171 122.820 0.180 0.000 2.374 168 A HA 0.866 4.828 4.320 -0.597 0.000 0.317 168 A C -0.964 176.636 177.584 0.027 0.000 1.094 168 A CA -0.582 51.477 52.037 0.036 0.000 0.765 168 A CB 0.752 19.718 19.000 -0.057 0.000 1.268 168 A HN 0.820 nan 8.150 nan 0.000 0.438 169 A N 0.852 123.635 122.820 -0.062 0.000 2.293 169 A HA 0.676 4.637 4.320 -0.597 0.000 0.302 169 A C -0.235 177.239 177.584 -0.184 0.000 1.119 169 A CA -0.371 51.609 52.037 -0.095 0.000 0.823 169 A CB 0.497 19.418 19.000 -0.131 0.000 1.097 169 A HN 0.792 nan 8.150 nan 0.000 0.491 170 Q N 1.032 120.669 119.800 -0.271 0.000 2.303 170 Q HA 0.507 4.489 4.340 -0.597 0.000 0.267 170 Q C -1.422 174.339 176.000 -0.399 0.000 1.011 170 Q CA -0.315 55.082 55.803 -0.678 0.000 0.740 170 Q CB 1.864 29.776 28.738 -1.376 0.000 1.250 170 Q HN 0.596 nan 8.270 nan 0.000 0.458 171 I N 2.253 122.788 120.570 -0.058 0.000 2.647 171 I HA 0.480 4.292 4.170 -0.597 0.000 0.295 171 I C -0.342 175.902 176.117 0.212 0.000 1.078 171 I CA -0.988 60.381 61.300 0.114 0.000 1.048 171 I CB 2.084 40.103 38.000 0.030 0.000 1.239 171 I HN 0.272 nan 8.210 nan 0.000 0.421 172 V N 5.500 125.423 119.914 0.014 0.000 2.435 172 V HA 0.422 4.184 4.120 -0.597 0.000 0.290 172 V C 0.055 176.111 176.094 -0.063 0.000 1.030 172 V CA -0.831 61.319 62.300 -0.249 0.000 0.881 172 V CB 2.156 33.329 31.823 -1.084 0.000 0.983 172 V HN 0.421 nan 8.190 nan 0.000 0.445 173 V N 5.376 125.304 119.914 0.024 0.000 2.364 173 V HA 0.323 4.085 4.120 -0.597 0.000 0.272 173 V C -0.752 175.538 176.094 0.327 0.000 1.036 173 V CA -0.306 62.116 62.300 0.204 0.000 0.880 173 V CB 0.641 32.579 31.823 0.191 0.000 0.991 173 V HN 0.816 nan 8.190 nan 0.000 0.460 174 Y N 4.141 124.589 120.300 0.246 0.000 2.520 174 Y HA 0.483 4.737 4.550 -0.495 0.000 0.339 174 Y C -0.241 175.764 175.900 0.174 0.000 1.113 174 Y CA -0.958 57.264 58.100 0.204 0.000 1.255 174 Y CB 0.974 39.590 38.460 0.261 0.000 1.099 174 Y HN 0.665 nan 8.280 nan 0.000 0.628 175 D N 2.892 123.299 120.400 0.011 0.000 2.881 175 D HA 0.181 4.463 4.640 -0.597 0.000 0.325 175 D C -0.523 175.764 176.300 -0.021 0.000 1.621 175 D CA 0.093 53.957 54.000 -0.227 0.000 0.785 175 D CB 0.207 40.643 40.800 -0.607 0.000 1.233 175 D HN 0.450 nan 8.370 nan 0.000 0.447 176 L N 1.932 123.063 121.223 -0.154 0.000 2.529 176 L HA 0.171 4.153 4.340 -0.597 0.000 0.287 176 L C -1.654 175.155 176.870 -0.102 0.000 1.241 176 L CA -0.778 53.826 54.840 -0.394 0.000 0.857 176 L CB 0.197 41.942 42.059 -0.523 0.000 1.113 176 L HN 0.044 nan 8.230 nan 0.000 0.504 177 P HA 0.015 nan 4.420 nan 0.000 0.271 177 P C -0.696 176.675 177.300 0.119 0.000 1.216 177 P CA -0.077 63.097 63.100 0.123 0.000 0.776 177 P CB 0.656 32.415 31.700 0.099 0.000 0.881 178 D N -1.106 119.359 120.400 0.108 0.000 2.699 178 D HA -0.183 4.099 4.640 -0.597 0.000 0.239 178 D C 0.477 176.877 176.300 0.167 0.000 1.136 178 D CA 0.946 55.009 54.000 0.106 0.000 0.668 178 D CB -1.280 39.562 40.800 0.071 0.000 1.060 178 D HN 0.491 nan 8.370 nan 0.000 0.429 179 R N 0.495 121.038 120.500 0.073 0.000 2.738 179 R HA 0.163 4.145 4.340 -0.597 0.000 0.268 179 R C 0.342 176.685 176.300 0.072 0.000 1.062 179 R CA 0.088 56.195 56.100 0.011 0.000 1.158 179 R CB 0.389 30.573 30.300 -0.193 0.000 1.046 179 R HN 0.075 nan 8.270 nan 0.000 0.493 180 D N 1.156 121.619 120.400 0.106 0.000 2.697 180 D HA -0.186 4.096 4.640 -0.597 0.000 0.235 180 D C 1.121 177.488 176.300 0.112 0.000 1.167 180 D CA 0.955 55.023 54.000 0.113 0.000 0.656 180 D CB -1.015 39.827 40.800 0.070 0.000 1.025 180 D HN 0.653 nan 8.370 nan 0.000 0.419 181 c N -0.774 117.926 118.600 0.168 0.000 2.411 181 c HA 0.176 4.388 4.570 -0.597 0.000 0.279 181 c C 2.306 176.448 174.090 0.086 0.000 1.288 181 c CA 0.874 57.269 56.329 0.111 0.000 1.764 181 c CB -1.129 41.422 42.510 0.068 0.000 1.974 181 c HN 0.639 nan 8.230 nan 0.000 0.498 182 A N 0.086 122.963 122.820 0.095 0.000 2.379 182 A HA 0.765 4.727 4.320 -0.597 0.000 0.236 182 A C 0.888 178.525 177.584 0.088 0.000 1.272 182 A CA 0.683 52.770 52.037 0.084 0.000 0.886 182 A CB -0.517 18.533 19.000 0.084 0.000 0.962 182 A HN 1.132 nan 8.150 nan 0.000 0.504 183 A N -2.177 120.689 122.820 0.076 0.000 2.552 183 A HA 0.777 4.739 4.320 -0.597 0.000 0.288 183 A C 0.528 178.182 177.584 0.116 0.000 1.193 183 A CA 0.178 52.288 52.037 0.121 0.000 0.713 183 A CB 0.286 19.301 19.000 0.026 0.000 1.305 183 A HN 0.934 nan 8.150 nan 0.000 0.424 184 A N -1.344 121.561 122.820 0.142 0.000 2.192 184 A HA 0.535 4.497 4.320 -0.597 0.000 0.208 184 A C 1.925 179.571 177.584 0.103 0.000 1.220 184 A CA 1.505 53.606 52.037 0.107 0.000 0.900 184 A CB -0.649 18.410 19.000 0.100 0.000 0.937 184 A HN 1.865 nan 8.150 nan 0.000 0.487 185 A N -0.224 122.681 122.820 0.140 0.000 1.933 185 A HA -0.012 3.949 4.320 -0.597 0.000 0.218 185 A C 1.814 179.459 177.584 0.101 0.000 1.175 185 A CA 1.964 54.084 52.037 0.139 0.000 0.628 185 A CB -0.374 18.782 19.000 0.259 0.000 0.814 185 A HN 0.358 nan 8.150 nan 0.000 0.444 186 S N 0.134 115.885 115.700 0.085 0.000 2.588 186 S HA 0.154 4.265 4.470 -0.597 0.000 0.245 186 S C 0.227 174.857 174.600 0.050 0.000 1.021 186 S CA -0.648 57.606 58.200 0.091 0.000 1.006 186 S CB -0.533 62.764 63.200 0.161 0.000 0.830 186 S HN 0.599 nan 8.310 nan 0.000 0.468 187 N N 2.481 121.205 118.700 0.040 0.000 2.353 187 N HA 0.171 4.553 4.740 -0.597 0.000 0.248 187 N C 0.544 176.038 175.510 -0.027 0.000 1.240 187 N CA 0.649 53.708 53.050 0.014 0.000 0.862 187 N CB 0.450 38.957 38.487 0.034 0.000 1.086 187 N HN 0.334 nan 8.380 nan 0.000 0.453 188 G N 1.250 110.008 108.800 -0.070 0.000 2.557 188 G HA2 0.181 3.783 3.960 -0.597 0.000 0.302 188 G HA3 0.181 3.783 3.960 -0.597 0.000 0.302 188 G C 0.543 175.369 174.900 -0.123 0.000 1.311 188 G CA -0.251 44.764 45.100 -0.141 0.000 1.030 188 G HN 0.777 nan 8.290 nan 0.000 0.509 189 E N -1.577 118.474 120.200 -0.249 0.000 2.347 189 E HA -0.023 3.968 4.350 -0.597 0.000 0.196 189 E C -0.446 176.098 176.600 -0.092 0.000 1.008 189 E CA 0.336 56.584 56.400 -0.254 0.000 0.852 189 E CB 0.147 29.558 29.700 -0.482 0.000 0.783 189 E HN 0.340 nan 8.360 nan 0.000 0.505 190 W N 0.611 121.889 121.300 -0.036 0.000 2.627 190 W HA 0.672 4.974 4.660 -0.597 0.000 0.339 190 W C -0.386 176.120 176.519 -0.021 0.000 1.058 190 W CA -1.579 55.750 57.345 -0.026 0.000 1.223 190 W CB 1.511 30.953 29.460 -0.030 0.000 1.389 190 W HN -0.063 nan 8.180 nan 0.000 0.541 191 A N 2.723 125.679 122.820 0.227 0.000 2.365 191 A HA 0.567 4.528 4.320 -0.597 0.000 0.318 191 A C 0.647 178.273 177.584 0.069 0.000 1.091 191 A CA -0.599 51.508 52.037 0.116 0.000 0.763 191 A CB 1.086 20.136 19.000 0.083 0.000 1.248 191 A HN 0.629 nan 8.150 nan 0.000 0.442 192 I N 1.489 122.085 120.570 0.045 0.000 2.264 192 I HA -0.290 3.521 4.170 -0.597 0.000 0.248 192 I C 2.605 178.721 176.117 -0.001 0.000 1.111 192 I CA 1.881 63.188 61.300 0.012 0.000 1.382 192 I CB -0.129 37.872 38.000 0.001 0.000 1.060 192 I HN 0.747 nan 8.210 nan 0.000 0.418 193 A N -0.028 122.796 122.820 0.007 0.000 2.168 193 A HA -0.113 3.848 4.320 -0.597 0.000 0.215 193 A C 1.279 178.864 177.584 0.002 0.000 1.152 193 A CA 1.130 53.168 52.037 0.002 0.000 0.716 193 A CB -0.454 18.550 19.000 0.007 0.000 0.794 193 A HN 0.428 nan 8.150 nan 0.000 0.465 194 N N -0.119 118.584 118.700 0.006 0.000 2.696 194 N HA 0.117 4.498 4.740 -0.597 0.000 0.308 194 N C -0.128 175.361 175.510 -0.035 0.000 1.915 194 N CA -0.165 52.886 53.050 0.001 0.000 0.906 194 N CB -0.624 37.881 38.487 0.030 0.000 1.284 194 N HN 0.216 nan 8.380 nan 0.000 0.488 195 N N -0.817 117.848 118.700 -0.058 0.000 2.714 195 N HA -0.168 4.214 4.740 -0.597 0.000 0.250 195 N C 1.082 176.484 175.510 -0.180 0.000 1.117 195 N CA 1.054 54.040 53.050 -0.106 0.000 0.719 195 N CB -1.090 37.330 38.487 -0.111 0.000 1.081 195 N HN 0.569 nan 8.380 nan 0.000 0.557 196 G N -0.892 107.831 108.800 -0.128 0.000 2.422 196 G HA2 -0.186 3.416 3.960 -0.597 0.000 0.218 196 G HA3 -0.186 3.416 3.960 -0.597 0.000 0.218 196 G C 1.513 176.327 174.900 -0.143 0.000 1.146 196 G CA 1.055 46.071 45.100 -0.139 0.000 0.769 196 G HN 0.304 nan 8.290 nan 0.000 0.547 197 V N 1.633 121.490 119.914 -0.094 0.000 2.295 197 V HA -0.203 3.559 4.120 -0.597 0.000 0.246 197 V C 2.622 178.645 176.094 -0.117 0.000 1.049 197 V CA 1.928 64.184 62.300 -0.074 0.000 1.024 197 V CB -0.430 31.351 31.823 -0.070 0.000 0.648 197 V HN 0.333 nan 8.190 nan 0.000 0.447 198 N N 0.526 119.129 118.700 -0.162 0.000 2.270 198 N HA -0.101 4.280 4.740 -0.597 0.000 0.181 198 N C 1.634 176.994 175.510 -0.251 0.000 1.016 198 N CA 1.067 54.010 53.050 -0.179 0.000 0.870 198 N CB -0.498 37.900 38.487 -0.149 0.000 0.979 198 N HN 0.474 nan 8.380 nan 0.000 0.431 199 N N 0.326 118.770 118.700 -0.428 0.000 2.142 199 N HA -0.138 4.243 4.740 -0.597 0.000 0.186 199 N C 1.629 176.736 175.510 -0.671 0.000 1.023 199 N CA 0.595 53.167 53.050 -0.796 0.000 0.852 199 N CB -0.545 36.924 38.487 -1.696 0.000 0.998 199 N HN 0.340 nan 8.380 nan 0.000 0.424 200 Y N 1.913 121.922 120.300 -0.486 0.000 2.163 200 Y HA -0.059 4.122 4.550 -0.615 0.000 0.288 200 Y C 2.029 177.969 175.900 0.067 0.000 1.136 200 Y CA 1.531 59.591 58.100 -0.067 0.000 1.147 200 Y CB 0.008 38.477 38.460 0.014 0.000 0.987 200 Y HN -0.068 nan 8.280 nan 0.000 0.509 201 K N -0.254 120.125 120.400 -0.034 0.000 2.103 201 K HA -0.197 3.765 4.320 -0.597 0.000 0.207 201 K C 2.276 178.884 176.600 0.014 0.000 1.048 201 K CA 1.217 57.422 56.287 -0.138 0.000 0.930 201 K CB -0.378 31.863 32.500 -0.431 0.000 0.716 201 K HN 0.391 nan 8.250 nan 0.000 0.444 202 A N 0.786 123.591 122.820 -0.024 0.000 1.930 202 A HA -0.192 3.769 4.320 -0.597 0.000 0.217 202 A C 2.054 179.692 177.584 0.090 0.000 1.175 202 A CA 1.201 53.253 52.037 0.025 0.000 0.627 202 A CB -0.706 18.285 19.000 -0.015 0.000 0.815 202 A HN 0.476 nan 8.150 nan 0.000 0.443 203 Y N 0.595 120.870 120.300 -0.041 0.000 2.145 203 Y HA -0.217 3.963 4.550 -0.617 0.000 0.286 203 Y C 1.949 177.817 175.900 -0.053 0.000 1.145 203 Y CA 1.804 59.917 58.100 0.023 0.000 1.148 203 Y CB -0.151 38.402 38.460 0.155 0.000 0.981 203 Y HN 0.218 nan 8.280 nan 0.000 0.507 204 I N 1.231 121.744 120.570 -0.095 0.000 2.226 204 I HA -0.303 3.508 4.170 -0.597 0.000 0.245 204 I C 1.806 177.887 176.117 -0.060 0.000 1.100 204 I CA 1.372 62.581 61.300 -0.151 0.000 1.374 204 I CB -1.448 36.567 38.000 0.024 0.000 1.057 204 I HN 0.405 nan 8.210 nan 0.000 0.413 205 N N 0.814 119.538 118.700 0.040 0.000 2.166 205 N HA -0.209 4.173 4.740 -0.597 0.000 0.186 205 N C 1.969 177.475 175.510 -0.006 0.000 1.019 205 N CA 1.029 54.100 53.050 0.034 0.000 0.856 205 N CB -0.408 38.126 38.487 0.077 0.000 0.993 205 N HN 0.250 nan 8.380 nan 0.000 0.426 206 R N 1.255 121.747 120.500 -0.013 0.000 2.092 206 R HA 0.156 4.138 4.340 -0.597 0.000 0.231 206 R C 2.104 178.375 176.300 -0.048 0.000 1.119 206 R CA 0.741 56.833 56.100 -0.013 0.000 0.970 206 R CB -0.622 29.689 30.300 0.018 0.000 0.864 206 R HN 0.207 nan 8.270 nan 0.000 0.440 207 I N 0.393 120.883 120.570 -0.132 0.000 2.163 207 I HA -0.317 3.495 4.170 -0.597 0.000 0.243 207 I C 2.662 178.740 176.117 -0.064 0.000 1.085 207 I CA 1.695 62.910 61.300 -0.142 0.000 1.347 207 I CB -0.413 37.422 38.000 -0.274 0.000 1.044 207 I HN 0.260 nan 8.210 nan 0.000 0.408 208 R N 1.264 121.727 120.500 -0.062 0.000 2.083 208 R HA -0.222 3.759 4.340 -0.597 0.000 0.237 208 R C 2.130 178.432 176.300 0.002 0.000 1.137 208 R CA 1.887 57.968 56.100 -0.031 0.000 0.951 208 R CB -0.257 30.014 30.300 -0.048 0.000 0.851 208 R HN 0.396 nan 8.270 nan 0.000 0.434 209 E N 0.267 120.466 120.200 -0.001 0.000 2.085 209 E HA -0.214 3.778 4.350 -0.597 0.000 0.194 209 E C 2.122 178.741 176.600 0.031 0.000 0.994 209 E CA 1.707 58.112 56.400 0.008 0.000 0.801 209 E CB -0.149 29.555 29.700 0.006 0.000 0.743 209 E HN 0.459 nan 8.360 nan 0.000 0.453 210 I N 0.990 121.593 120.570 0.056 0.000 2.179 210 I HA -0.289 3.523 4.170 -0.597 0.000 0.242 210 I C 2.383 178.624 176.117 0.206 0.000 1.088 210 I CA 0.975 62.356 61.300 0.135 0.000 1.357 210 I CB -0.224 37.846 38.000 0.117 0.000 1.051 210 I HN 0.117 nan 8.210 nan 0.000 0.409 211 L N 0.229 121.542 121.223 0.150 0.000 2.131 211 L HA -0.197 3.785 4.340 -0.597 0.000 0.210 211 L C 2.483 179.488 176.870 0.225 0.000 1.092 211 L CA 1.311 56.294 54.840 0.238 0.000 0.759 211 L CB -0.457 41.707 42.059 0.175 0.000 0.903 211 L HN 0.254 nan 8.230 nan 0.000 0.435 212 I N -0.189 120.450 120.570 0.115 0.000 2.252 212 I HA -0.268 3.544 4.170 -0.597 0.000 0.245 212 I C 2.810 178.882 176.117 -0.075 0.000 1.102 212 I CA 1.491 62.810 61.300 0.032 0.000 1.385 212 I CB -0.201 37.806 38.000 0.012 0.000 1.064 212 I HN 0.333 nan 8.210 nan 0.000 0.414 213 S N 0.828 116.476 115.700 -0.086 0.000 2.399 213 S HA -0.130 3.982 4.470 -0.597 0.000 0.231 213 S C 1.250 175.576 174.600 -0.456 0.000 1.022 213 S CA 0.990 59.028 58.200 -0.269 0.000 0.983 213 S CB -0.643 62.376 63.200 -0.302 0.000 0.803 213 S HN 0.343 nan 8.310 nan 0.000 0.480 214 F N 2.194 122.075 119.950 -0.115 0.000 2.986 214 F HA 0.493 4.663 4.527 -0.594 0.000 0.297 214 F C 1.629 177.229 175.800 -0.333 0.000 1.210 214 F CA -0.618 57.289 58.000 -0.156 0.000 1.346 214 F CB -0.054 38.891 39.000 -0.093 0.000 1.007 214 F HN 0.088 nan 8.300 nan 0.000 0.512 215 S N 0.062 115.517 115.700 -0.408 0.000 2.469 215 S HA -0.170 3.942 4.470 -0.597 0.000 0.238 215 S C 1.844 176.136 174.600 -0.514 0.000 0.998 215 S CA 1.355 59.023 58.200 -0.887 0.000 0.957 215 S CB -0.221 62.686 63.200 -0.489 0.000 0.764 215 S HN 0.593 nan 8.310 nan 0.000 0.514 216 D N 0.706 120.969 120.400 -0.228 0.000 2.355 216 D HA -0.016 4.265 4.640 -0.597 0.000 0.218 216 D C 0.182 176.458 176.300 -0.041 0.000 1.004 216 D CA 0.252 54.190 54.000 -0.104 0.000 0.880 216 D CB -0.083 40.677 40.800 -0.066 0.000 0.911 216 D HN 0.166 nan 8.370 nan 0.000 0.528 217 V N 1.566 121.469 119.914 -0.018 0.000 2.328 217 V HA 0.172 3.934 4.120 -0.597 0.000 0.278 217 V C 0.518 176.678 176.094 0.110 0.000 1.021 217 V CA -0.985 61.333 62.300 0.030 0.000 0.838 217 V CB 1.218 33.047 31.823 0.010 0.000 0.999 217 V HN 0.029 nan 8.190 nan 0.000 0.447 218 R N 3.175 123.717 120.500 0.069 0.000 2.484 218 R HA 0.213 4.195 4.340 -0.597 0.000 0.293 218 R C -0.431 175.877 176.300 0.014 0.000 1.023 218 R CA 0.376 56.516 56.100 0.066 0.000 1.037 218 R CB 0.335 30.633 30.300 -0.004 0.000 0.951 218 R HN 0.739 nan 8.270 nan 0.000 0.418 219 T N 6.344 120.896 114.554 -0.003 0.000 2.809 219 T HA 0.390 4.382 4.350 -0.597 0.000 0.284 219 T C -0.128 174.512 174.700 -0.100 0.000 0.992 219 T CA -0.502 61.562 62.100 -0.061 0.000 0.957 219 T CB 0.894 69.745 68.868 -0.028 0.000 0.942 219 T HN 0.459 nan 8.240 nan 0.000 0.439 220 I N 4.194 124.703 120.570 -0.101 0.000 2.321 220 I HA 0.435 4.246 4.170 -0.597 0.000 0.291 220 I C -0.426 175.772 176.117 0.135 0.000 0.998 220 I CA -0.632 60.661 61.300 -0.012 0.000 1.227 220 I CB 0.978 38.906 38.000 -0.120 0.000 1.368 220 I HN 0.328 nan 8.210 nan 0.000 0.466 221 L N 6.636 127.981 121.223 0.204 0.000 2.346 221 L HA 0.625 4.606 4.340 -0.597 0.000 0.274 221 L C -0.687 176.351 176.870 0.280 0.000 1.007 221 L CA -1.064 53.908 54.840 0.220 0.000 0.818 221 L CB 2.293 44.403 42.059 0.085 0.000 1.284 221 L HN 0.224 nan 8.230 nan 0.000 0.424 222 V N 4.067 124.085 119.914 0.174 0.000 2.384 222 V HA 0.362 4.124 4.120 -0.597 0.000 0.287 222 V C -0.006 176.085 176.094 -0.005 0.000 1.020 222 V CA -0.502 61.805 62.300 0.012 0.000 0.850 222 V CB 1.860 33.504 31.823 -0.298 0.000 0.987 222 V HN 0.391 nan 8.190 nan 0.000 0.436 223 I N 4.812 125.414 120.570 0.054 0.000 2.312 223 I HA 0.325 4.136 4.170 -0.597 0.000 0.291 223 I C 0.666 176.834 176.117 0.085 0.000 1.031 223 I CA -0.467 60.885 61.300 0.086 0.000 1.293 223 I CB 0.639 38.708 38.000 0.115 0.000 1.403 223 I HN 0.681 nan 8.210 nan 0.000 0.484 224 E N 5.012 125.282 120.200 0.117 0.000 2.359 224 E HA -0.197 3.794 4.350 -0.597 0.000 0.157 224 E C -2.257 174.420 176.600 0.129 0.000 1.718 224 E CA 0.066 56.566 56.400 0.165 0.000 0.620 224 E CB -1.109 28.639 29.700 0.081 0.000 1.057 224 E HN 0.407 nan 8.360 nan 0.000 0.322 225 P HA -0.080 nan 4.420 nan 0.000 0.263 225 P C 0.427 177.826 177.300 0.165 0.000 1.175 225 P CA 0.528 63.666 63.100 0.064 0.000 0.761 225 P CB 0.508 32.181 31.700 -0.045 0.000 0.794 226 D N -0.062 120.417 120.400 0.132 0.000 2.328 226 D HA -0.197 4.085 4.640 -0.597 0.000 0.167 226 D C 1.453 177.824 176.300 0.120 0.000 1.205 226 D CA 2.045 56.146 54.000 0.169 0.000 1.128 226 D CB -1.731 39.247 40.800 0.297 0.000 1.157 226 D HN 0.505 nan 8.370 nan 0.000 0.468 227 S N 0.720 116.459 115.700 0.065 0.000 2.354 227 S HA -0.122 3.990 4.470 -0.597 0.000 0.219 227 S C 2.216 176.878 174.600 0.103 0.000 1.035 227 S CA 1.488 59.679 58.200 -0.015 0.000 1.037 227 S CB -0.809 62.188 63.200 -0.338 0.000 0.956 227 S HN 0.464 nan 8.310 nan 0.000 0.428 228 L N 1.533 122.772 121.223 0.026 0.000 2.141 228 L HA 0.034 4.016 4.340 -0.597 0.000 0.209 228 L C 3.157 179.964 176.870 -0.106 0.000 1.094 228 L CA 0.929 55.734 54.840 -0.059 0.000 0.763 228 L CB -0.897 41.027 42.059 -0.225 0.000 0.908 228 L HN 0.501 nan 8.230 nan 0.000 0.437 229 A N 0.217 122.931 122.820 -0.176 0.000 1.933 229 A HA -0.195 3.767 4.320 -0.597 0.000 0.218 229 A C 2.045 179.444 177.584 -0.308 0.000 1.175 229 A CA 1.611 53.309 52.037 -0.566 0.000 0.628 229 A CB -0.458 17.621 19.000 -1.535 0.000 0.814 229 A HN 0.396 nan 8.150 nan 0.000 0.444 230 N N -0.369 118.353 118.700 0.035 0.000 2.244 230 N HA -0.094 4.288 4.740 -0.597 0.000 0.183 230 N C 1.615 177.214 175.510 0.149 0.000 1.016 230 N CA 1.304 54.527 53.050 0.288 0.000 0.866 230 N CB -0.323 38.362 38.487 0.330 0.000 0.980 230 N HN 0.366 nan 8.380 nan 0.000 0.430 231 M N 0.160 119.808 119.600 0.080 0.000 2.213 231 M HA -0.061 4.061 4.480 -0.597 0.000 0.263 231 M C 2.027 178.332 176.300 0.010 0.000 1.062 231 M CA 0.736 56.052 55.300 0.026 0.000 1.105 231 M CB -0.935 31.666 32.600 0.002 0.000 1.385 231 M HN -0.087 nan 8.290 nan 0.000 0.417 232 V N 0.113 120.025 119.914 -0.003 0.000 2.323 232 V HA -0.175 3.587 4.120 -0.597 0.000 0.244 232 V C 2.426 178.558 176.094 0.064 0.000 1.041 232 V CA 2.261 64.569 62.300 0.013 0.000 1.025 232 V CB -1.102 30.716 31.823 -0.009 0.000 0.656 232 V HN 0.616 nan 8.190 nan 0.000 0.451 233 T N -4.023 110.612 114.554 0.136 0.000 3.023 233 T HA 0.143 4.134 4.350 -0.597 0.000 0.253 233 T C 0.846 175.631 174.700 0.143 0.000 1.038 233 T CA 0.056 62.257 62.100 0.169 0.000 0.962 233 T CB -0.058 68.998 68.868 0.312 0.000 1.018 233 T HN 0.315 nan 8.240 nan 0.000 0.521 234 N N 0.949 119.735 118.700 0.143 0.000 2.541 234 N HA 0.322 4.703 4.740 -0.597 0.000 0.297 234 N C 0.559 176.103 175.510 0.056 0.000 1.503 234 N CA -0.208 52.905 53.050 0.104 0.000 0.919 234 N CB 0.819 39.390 38.487 0.140 0.000 1.305 234 N HN 0.240 nan 8.380 nan 0.000 0.501 235 M N 0.387 120.009 119.600 0.037 0.000 2.557 235 M HA 0.006 4.128 4.480 -0.597 0.000 0.259 235 M C 1.382 177.686 176.300 0.007 0.000 1.086 235 M CA 0.717 56.023 55.300 0.010 0.000 1.096 235 M CB -0.554 32.049 32.600 0.005 0.000 1.424 235 M HN 0.251 nan 8.290 nan 0.000 0.488 236 N N 0.552 119.262 118.700 0.017 0.000 2.467 236 N HA -0.024 4.358 4.740 -0.597 0.000 0.184 236 N C 0.123 175.642 175.510 0.016 0.000 1.106 236 N CA 0.242 53.300 53.050 0.014 0.000 0.892 236 N CB -0.148 38.349 38.487 0.017 0.000 0.969 236 N HN 0.148 nan 8.380 nan 0.000 0.454 237 V N 2.766 122.692 119.914 0.021 0.000 2.406 237 V HA 0.164 3.926 4.120 -0.597 0.000 0.272 237 V C -1.257 174.841 176.094 0.006 0.000 1.043 237 V CA -1.295 61.020 62.300 0.024 0.000 0.915 237 V CB 1.494 33.342 31.823 0.042 0.000 0.988 237 V HN -0.040 nan 8.190 nan 0.000 0.466 238 P HA -0.207 nan 4.420 nan 0.000 0.215 238 P C 1.711 178.998 177.300 -0.021 0.000 1.163 238 P CA 1.327 64.423 63.100 -0.007 0.000 0.894 238 P CB 0.268 31.969 31.700 0.002 0.000 0.791 239 K N -0.865 119.528 120.400 -0.012 0.000 2.063 239 K HA -0.167 3.795 4.320 -0.597 0.000 0.208 239 K C 1.872 178.422 176.600 -0.083 0.000 1.048 239 K CA 1.798 58.067 56.287 -0.029 0.000 0.928 239 K CB -0.583 31.918 32.500 0.002 0.000 0.713 239 K HN 0.132 nan 8.250 nan 0.000 0.442 240 c N 0.298 118.855 118.600 -0.071 0.000 2.466 240 c HA -0.044 4.168 4.570 -0.597 0.000 0.278 240 c C 2.973 176.969 174.090 -0.156 0.000 1.288 240 c CA 1.053 57.303 56.329 -0.132 0.000 1.722 240 c CB -0.795 41.694 42.510 -0.036 0.000 2.017 240 c HN 0.679 nan 8.230 nan 0.000 0.488 241 S N 1.373 117.020 115.700 -0.088 0.000 2.402 241 S HA -0.034 4.077 4.470 -0.597 0.000 0.229 241 S C 1.992 176.532 174.600 -0.100 0.000 1.021 241 S CA 1.555 59.707 58.200 -0.080 0.000 0.974 241 S CB -0.913 62.261 63.200 -0.044 0.000 0.800 241 S HN 0.593 nan 8.310 nan 0.000 0.484 242 G N 1.118 109.859 108.800 -0.098 0.000 2.422 242 G HA2 0.172 3.773 3.960 -0.597 0.000 0.218 242 G HA3 0.172 3.773 3.960 -0.597 0.000 0.218 242 G C 1.399 176.217 174.900 -0.136 0.000 1.140 242 G CA 0.604 45.648 45.100 -0.092 0.000 0.775 242 G HN 0.807 nan 8.290 nan 0.000 0.545 243 A N 0.216 122.893 122.820 -0.239 0.000 2.267 243 A HA 0.688 4.650 4.320 -0.597 0.000 0.213 243 A C 2.496 179.816 177.584 -0.441 0.000 1.192 243 A CA 1.231 53.046 52.037 -0.371 0.000 0.851 243 A CB -0.184 18.430 19.000 -0.644 0.000 0.881 243 A HN 0.539 nan 8.150 nan 0.000 0.494 244 A N 1.119 123.749 122.820 -0.317 0.000 1.884 244 A HA -0.238 3.724 4.320 -0.597 0.000 0.219 244 A C 2.546 180.078 177.584 -0.086 0.000 1.197 244 A CA 2.706 54.623 52.037 -0.199 0.000 0.637 244 A CB -1.154 17.777 19.000 -0.116 0.000 0.827 244 A HN 1.093 nan 8.150 nan 0.000 0.450 245 S N -1.534 114.127 115.700 -0.065 0.000 2.402 245 S HA -0.128 3.984 4.470 -0.597 0.000 0.229 245 S C 1.814 176.416 174.600 0.002 0.000 1.021 245 S CA 1.897 60.083 58.200 -0.024 0.000 0.974 245 S CB -1.069 62.115 63.200 -0.026 0.000 0.800 245 S HN 0.519 nan 8.310 nan 0.000 0.484 246 T N 1.106 115.656 114.554 -0.006 0.000 2.770 246 T HA 0.029 4.020 4.350 -0.597 0.000 0.263 246 T C 1.442 176.221 174.700 0.133 0.000 1.039 246 T CA 1.252 63.374 62.100 0.036 0.000 1.142 246 T CB -0.491 68.389 68.868 0.020 0.000 0.868 246 T HN 0.403 nan 8.240 nan 0.000 0.435 247 Y N 1.724 121.985 120.300 -0.064 0.000 2.165 247 Y HA -0.047 4.160 4.550 -0.572 0.000 0.286 247 Y C 2.621 178.497 175.900 -0.040 0.000 1.155 247 Y CA 0.529 58.589 58.100 -0.067 0.000 1.164 247 Y CB -0.670 37.757 38.460 -0.055 0.000 0.978 247 Y HN 0.118 nan 8.280 nan 0.000 0.513 248 R N 0.583 121.163 120.500 0.133 0.000 2.066 248 R HA -0.184 3.798 4.340 -0.597 0.000 0.232 248 R C 2.253 178.594 176.300 0.068 0.000 1.131 248 R CA 1.735 57.876 56.100 0.067 0.000 0.955 248 R CB -0.343 29.976 30.300 0.031 0.000 0.851 248 R HN 0.427 nan 8.270 nan 0.000 0.432 249 E N 0.503 120.742 120.200 0.066 0.000 2.058 249 E HA -0.205 3.786 4.350 -0.597 0.000 0.194 249 E C 2.067 178.741 176.600 0.124 0.000 0.997 249 E CA 1.393 57.838 56.400 0.075 0.000 0.801 249 E CB -0.062 29.665 29.700 0.044 0.000 0.746 249 E HN 0.423 nan 8.360 nan 0.000 0.450 250 L N 0.290 121.578 121.223 0.108 0.000 2.156 250 L HA -0.100 3.882 4.340 -0.597 0.000 0.208 250 L C 2.577 179.594 176.870 0.245 0.000 1.095 250 L CA 1.149 56.097 54.840 0.180 0.000 0.770 250 L CB -0.343 41.719 42.059 0.005 0.000 0.914 250 L HN 0.180 nan 8.230 nan 0.000 0.439 251 T N 0.348 114.984 114.554 0.137 0.000 2.737 251 T HA -0.121 3.871 4.350 -0.597 0.000 0.265 251 T C 1.933 176.717 174.700 0.141 0.000 1.038 251 T CA 1.283 63.463 62.100 0.132 0.000 1.144 251 T CB -0.173 68.738 68.868 0.071 0.000 0.866 251 T HN 0.177 nan 8.240 nan 0.000 0.434 252 I N -0.061 120.581 120.570 0.120 0.000 2.208 252 I HA -0.199 3.612 4.170 -0.597 0.000 0.245 252 I C 2.245 178.434 176.117 0.120 0.000 1.097 252 I CA 1.453 62.807 61.300 0.091 0.000 1.363 252 I CB -0.404 37.636 38.000 0.067 0.000 1.051 252 I HN 0.202 nan 8.210 nan 0.000 0.413 253 Y N 1.541 121.881 120.300 0.068 0.000 2.145 253 Y HA -0.308 3.880 4.550 -0.603 0.000 0.286 253 Y C 2.554 178.497 175.900 0.072 0.000 1.145 253 Y CA 1.639 59.782 58.100 0.072 0.000 1.148 253 Y CB -0.335 38.190 38.460 0.108 0.000 0.981 253 Y HN 0.124 nan 8.280 nan 0.000 0.507 254 A N 0.045 123.012 122.820 0.244 0.000 1.902 254 A HA -0.146 3.816 4.320 -0.597 0.000 0.217 254 A C 2.263 179.864 177.584 0.027 0.000 1.181 254 A CA 1.752 53.874 52.037 0.143 0.000 0.623 254 A CB -1.115 18.037 19.000 0.253 0.000 0.818 254 A HN 0.544 nan 8.150 nan 0.000 0.443 255 L N -0.864 120.381 121.223 0.036 0.000 2.083 255 L HA -0.212 3.770 4.340 -0.597 0.000 0.209 255 L C 2.568 179.403 176.870 -0.057 0.000 1.083 255 L CA 1.774 56.613 54.840 -0.002 0.000 0.752 255 L CB -0.467 41.599 42.059 0.012 0.000 0.899 255 L HN 0.370 nan 8.230 nan 0.000 0.433 256 K N -0.652 119.693 120.400 -0.091 0.000 2.031 256 K HA -0.115 3.847 4.320 -0.597 0.000 0.205 256 K C 2.214 178.711 176.600 -0.172 0.000 1.049 256 K CA 0.796 57.003 56.287 -0.134 0.000 0.939 256 K CB -0.053 32.352 32.500 -0.158 0.000 0.717 256 K HN 0.199 nan 8.250 nan 0.000 0.438 257 Q N 0.558 120.208 119.800 -0.251 0.000 2.224 257 Q HA -0.039 3.942 4.340 -0.597 0.000 0.203 257 Q C 1.704 177.619 176.000 -0.142 0.000 0.970 257 Q CA 1.097 56.751 55.803 -0.247 0.000 0.865 257 Q CB 0.131 28.654 28.738 -0.358 0.000 0.922 257 Q HN 0.357 nan 8.270 nan 0.000 0.445 258 L N 0.792 121.948 121.223 -0.111 0.000 2.653 258 L HA 0.133 4.114 4.340 -0.597 0.000 0.231 258 L C 0.303 177.115 176.870 -0.097 0.000 1.153 258 L CA -0.317 54.469 54.840 -0.091 0.000 0.933 258 L CB 0.173 42.190 42.059 -0.072 0.000 1.175 258 L HN -0.084 nan 8.230 nan 0.000 0.473 259 D N 1.913 122.258 120.400 -0.092 0.000 2.498 259 D HA 0.262 4.544 4.640 -0.597 0.000 0.229 259 D C -0.349 175.904 176.300 -0.079 0.000 1.188 259 D CA 0.348 54.296 54.000 -0.086 0.000 1.028 259 D CB -0.040 40.712 40.800 -0.080 0.000 1.087 259 D HN 0.115 nan 8.370 nan 0.000 0.510 260 L N 3.407 124.570 121.223 -0.100 0.000 2.319 260 L HA 0.435 4.416 4.340 -0.597 0.000 0.267 260 L C -1.355 175.477 176.870 -0.063 0.000 1.011 260 L CA -2.360 52.440 54.840 -0.066 0.000 0.818 260 L CB 1.912 43.924 42.059 -0.079 0.000 1.316 260 L HN 0.029 nan 8.230 nan 0.000 0.432 261 P HA -0.168 nan 4.420 nan 0.000 0.218 261 P C 0.665 178.003 177.300 0.065 0.000 1.148 261 P CA 1.373 64.507 63.100 0.056 0.000 0.822 261 P CB -0.012 31.741 31.700 0.089 0.000 0.784 262 H N -2.969 116.082 119.070 -0.031 0.000 2.505 262 H HA 0.321 4.521 4.556 -0.594 0.000 0.286 262 H C -0.291 175.013 175.328 -0.039 0.000 1.072 262 H CA -0.191 55.838 56.048 -0.032 0.000 1.141 262 H CB -0.405 29.343 29.762 -0.024 0.000 1.550 262 H HN -0.103 nan 8.280 nan 0.000 0.547 263 V N 1.438 121.097 119.914 -0.425 0.000 2.581 263 V HA 0.668 4.429 4.120 -0.597 0.000 0.303 263 V C 0.007 175.985 176.094 -0.194 0.000 1.041 263 V CA -0.605 61.479 62.300 -0.361 0.000 0.907 263 V CB 1.503 33.084 31.823 -0.404 0.000 0.994 263 V HN 0.624 nan 8.190 nan 0.000 0.442 264 A N 6.067 128.799 122.820 -0.147 0.000 2.330 264 A HA 0.883 4.845 4.320 -0.597 0.000 0.313 264 A C -0.660 176.841 177.584 -0.140 0.000 1.124 264 A CA -0.564 51.379 52.037 -0.156 0.000 0.774 264 A CB 1.031 19.956 19.000 -0.124 0.000 1.198 264 A HN 0.797 nan 8.150 nan 0.000 0.465 265 M N 1.909 121.375 119.600 -0.222 0.000 2.436 265 M HA 0.495 4.617 4.480 -0.597 0.000 0.331 265 M C -1.698 174.425 176.300 -0.294 0.000 1.135 265 M CA -0.218 55.006 55.300 -0.127 0.000 0.987 265 M CB 1.780 34.344 32.600 -0.061 0.000 1.687 265 M HN 0.694 nan 8.290 nan 0.000 0.445 266 Y N 2.269 122.587 120.300 0.030 0.000 2.338 266 Y HA 0.481 4.665 4.550 -0.610 0.000 0.333 266 Y C -0.235 175.666 175.900 0.001 0.000 0.968 266 Y CA -0.655 57.444 58.100 -0.002 0.000 1.123 266 Y CB 1.551 40.010 38.460 -0.001 0.000 1.165 266 Y HN 0.582 nan 8.280 nan 0.000 0.452 267 M N 2.528 122.212 119.600 0.141 0.000 2.233 267 M HA 0.116 4.238 4.480 -0.597 0.000 0.350 267 M C -0.215 176.148 176.300 0.106 0.000 1.176 267 M CA -0.087 55.307 55.300 0.158 0.000 1.150 267 M CB 0.567 33.333 32.600 0.277 0.000 1.530 267 M HN 0.696 nan 8.290 nan 0.000 0.459 268 D N 1.929 122.402 120.400 0.120 0.000 2.414 268 D HA 0.284 4.565 4.640 -0.597 0.000 0.242 268 D C -0.395 175.960 176.300 0.091 0.000 1.129 268 D CA 0.262 54.308 54.000 0.077 0.000 0.885 268 D CB 0.793 41.631 40.800 0.063 0.000 1.198 268 D HN 0.646 nan 8.370 nan 0.000 0.437 269 A N 3.277 126.106 122.820 0.015 0.000 2.806 269 A HA 0.624 4.586 4.320 -0.597 0.000 0.266 269 A C 0.936 178.546 177.584 0.044 0.000 0.926 269 A CA 0.182 52.184 52.037 -0.059 0.000 1.068 269 A CB -0.258 18.599 19.000 -0.238 0.000 1.189 269 A HN 0.952 nan 8.150 nan 0.000 0.481 270 G N 0.930 109.701 108.800 -0.048 0.000 2.614 270 G HA2 -0.081 3.521 3.960 -0.597 0.000 0.303 270 G HA3 -0.081 3.521 3.960 -0.597 0.000 0.303 270 G C 0.053 175.073 174.900 0.200 0.000 1.270 270 G CA 1.424 46.473 45.100 -0.084 0.000 0.988 270 G HN 2.377 nan 8.290 nan 0.000 0.551 271 H N -4.241 114.848 119.070 0.032 0.000 2.905 271 H HA 0.768 4.960 4.556 -0.607 0.000 0.280 271 H C 1.223 176.202 175.328 -0.581 0.000 1.445 271 H CA 0.417 56.434 56.048 -0.052 0.000 1.165 271 H CB 0.701 30.503 29.762 0.066 0.000 1.857 271 H HN 1.287 nan 8.280 nan 0.000 0.567 272 A N 0.107 122.720 122.820 -0.346 0.000 1.908 272 A HA -0.031 3.931 4.320 -0.597 0.000 0.218 272 A C 2.156 179.307 177.584 -0.723 0.000 1.181 272 A CA 1.970 53.664 52.037 -0.572 0.000 0.627 272 A CB -1.576 17.457 19.000 0.055 0.000 0.818 272 A HN 0.930 nan 8.150 nan 0.000 0.445 273 G N -3.451 104.809 108.800 -0.900 0.000 2.920 273 G HA2 0.086 3.687 3.960 -0.597 0.000 0.208 273 G HA3 0.086 3.687 3.960 -0.597 0.000 0.208 273 G C 0.941 175.419 174.900 -0.703 0.000 1.159 273 G CA 0.695 44.724 45.100 -1.786 0.000 0.784 273 G HN 0.565 nan 8.290 nan 0.000 0.535 274 W N -0.101 120.638 121.300 -0.935 0.000 3.797 274 W HA 0.337 4.631 4.660 -0.610 0.000 0.217 274 W C 1.581 177.931 176.519 -0.283 0.000 0.934 274 W CA 0.343 57.355 57.345 -0.556 0.000 2.464 274 W CB -0.372 28.619 29.460 -0.781 0.000 1.165 274 W HN 0.023 nan 8.180 nan 0.000 0.677 275 L N 0.890 121.962 121.223 -0.251 0.000 2.567 275 L HA 0.267 4.249 4.340 -0.597 0.000 0.225 275 L C 2.174 178.823 176.870 -0.369 0.000 1.119 275 L CA 0.860 55.539 54.840 -0.269 0.000 0.871 275 L CB -0.965 40.912 42.059 -0.303 0.000 1.036 275 L HN 0.143 nan 8.230 nan 0.000 0.459 276 G N -0.673 107.700 108.800 -0.712 0.000 2.650 276 G HA2 -0.147 3.455 3.960 -0.597 0.000 0.214 276 G HA3 -0.147 3.455 3.960 -0.597 0.000 0.214 276 G C 0.076 174.849 174.900 -0.211 0.000 1.136 276 G CA -0.476 44.271 45.100 -0.589 0.000 0.789 276 G HN 0.163 nan 8.290 nan 0.000 0.536 277 W N 0.685 121.877 121.300 -0.180 0.000 2.295 277 W HA 0.289 4.588 4.660 -0.603 0.000 0.335 277 W C -1.184 175.327 176.519 -0.014 0.000 1.351 277 W CA -1.770 55.545 57.345 -0.050 0.000 1.273 277 W CB 0.602 30.039 29.460 -0.038 0.000 1.214 277 W HN 0.015 nan 8.180 nan 0.000 0.563 278 P HA -0.309 nan 4.420 nan 0.000 0.217 278 P C 1.378 178.775 177.300 0.162 0.000 1.151 278 P CA 2.898 66.097 63.100 0.164 0.000 0.849 278 P CB -0.003 31.788 31.700 0.151 0.000 0.787 279 A N -0.937 121.996 122.820 0.187 0.000 2.015 279 A HA -0.161 3.801 4.320 -0.597 0.000 0.219 279 A C 1.941 179.593 177.584 0.113 0.000 1.163 279 A CA 1.620 53.734 52.037 0.129 0.000 0.646 279 A CB -0.942 18.117 19.000 0.098 0.000 0.806 279 A HN 0.156 nan 8.150 nan 0.000 0.448 280 N N -1.000 117.779 118.700 0.133 0.000 2.322 280 N HA 0.134 4.516 4.740 -0.597 0.000 0.181 280 N C 1.404 176.962 175.510 0.080 0.000 1.088 280 N CA 0.248 53.357 53.050 0.098 0.000 0.885 280 N CB -0.040 38.508 38.487 0.103 0.000 1.013 280 N HN 0.547 nan 8.380 nan 0.000 0.472 281 I N 1.157 121.776 120.570 0.081 0.000 2.252 281 I HA -0.267 3.545 4.170 -0.597 0.000 0.245 281 I C 1.970 178.190 176.117 0.172 0.000 1.102 281 I CA 1.242 62.581 61.300 0.066 0.000 1.385 281 I CB 0.223 38.265 38.000 0.070 0.000 1.064 281 I HN 0.113 nan 8.210 nan 0.000 0.414 282 Q N 0.561 120.457 119.800 0.160 0.000 2.050 282 Q HA -0.162 3.819 4.340 -0.597 0.000 0.202 282 Q C -0.594 175.511 176.000 0.176 0.000 0.980 282 Q CA 1.793 57.699 55.803 0.172 0.000 0.840 282 Q CB -1.108 27.707 28.738 0.127 0.000 0.898 282 Q HN 0.453 nan 8.270 nan 0.000 0.424 283 P HA -0.157 nan 4.420 nan 0.000 0.218 283 P C 0.694 178.093 177.300 0.166 0.000 1.148 283 P CA 1.793 64.967 63.100 0.124 0.000 0.822 283 P CB -0.073 31.680 31.700 0.088 0.000 0.784 284 A N 0.155 123.108 122.820 0.223 0.000 1.898 284 A HA -0.025 3.937 4.320 -0.597 0.000 0.216 284 A C 2.362 180.315 177.584 0.614 0.000 1.181 284 A CA 1.915 54.178 52.037 0.376 0.000 0.620 284 A CB -1.545 17.643 19.000 0.314 0.000 0.819 284 A HN 0.189 nan 8.150 nan 0.000 0.442 285 A N 0.109 123.285 122.820 0.594 0.000 1.933 285 A HA -0.183 3.779 4.320 -0.597 0.000 0.218 285 A C 1.893 179.666 177.584 0.315 0.000 1.175 285 A CA 1.653 53.979 52.037 0.481 0.000 0.628 285 A CB -0.538 18.673 19.000 0.353 0.000 0.814 285 A HN 0.659 nan 8.150 nan 0.000 0.444 286 E N -0.686 119.655 120.200 0.236 0.000 2.077 286 E HA -0.187 3.804 4.350 -0.597 0.000 0.193 286 E C 1.979 178.659 176.600 0.133 0.000 0.989 286 E CA 1.241 57.736 56.400 0.158 0.000 0.800 286 E CB -0.318 29.451 29.700 0.113 0.000 0.746 286 E HN 0.527 nan 8.360 nan 0.000 0.452 287 L N 0.409 121.694 121.223 0.104 0.000 1.994 287 L HA -0.140 3.842 4.340 -0.597 0.000 0.208 287 L C 2.057 178.890 176.870 -0.063 0.000 1.071 287 L CA 1.677 56.496 54.840 -0.034 0.000 0.745 287 L CB -0.482 41.476 42.059 -0.167 0.000 0.892 287 L HN -0.025 nan 8.230 nan 0.000 0.431 288 F N 0.048 120.098 119.950 0.167 0.000 2.134 288 F HA -0.130 4.029 4.527 -0.613 0.000 0.299 288 F C 2.539 178.474 175.800 0.224 0.000 1.097 288 F CA 1.406 59.528 58.000 0.203 0.000 1.264 288 F CB -1.148 37.997 39.000 0.242 0.000 1.001 288 F HN 0.204 nan 8.300 nan 0.000 0.479 289 A N -0.314 122.747 122.820 0.402 0.000 1.969 289 A HA -0.214 3.747 4.320 -0.597 0.000 0.218 289 A C 2.169 179.857 177.584 0.173 0.000 1.169 289 A CA 1.811 54.040 52.037 0.320 0.000 0.635 289 A CB -0.675 18.486 19.000 0.269 0.000 0.810 289 A HN 0.367 nan 8.150 nan 0.000 0.445 290 K N -0.353 120.115 120.400 0.115 0.000 2.103 290 K HA -0.028 3.934 4.320 -0.597 0.000 0.204 290 K C 1.699 178.311 176.600 0.020 0.000 1.052 290 K CA 1.177 57.493 56.287 0.050 0.000 0.945 290 K CB -0.182 32.336 32.500 0.031 0.000 0.722 290 K HN 0.331 nan 8.250 nan 0.000 0.443 291 I N 0.826 121.409 120.570 0.023 0.000 2.179 291 I HA -0.267 3.544 4.170 -0.597 0.000 0.242 291 I C 2.242 178.361 176.117 0.003 0.000 1.088 291 I CA 1.346 62.650 61.300 0.007 0.000 1.357 291 I CB -1.042 36.960 38.000 0.004 0.000 1.051 291 I HN 0.258 nan 8.210 nan 0.000 0.409 292 Y N 2.021 122.207 120.300 -0.191 0.000 2.128 292 Y HA -0.290 3.902 4.550 -0.596 0.000 0.284 292 Y C 2.729 178.491 175.900 -0.231 0.000 1.154 292 Y CA 2.270 60.156 58.100 -0.357 0.000 1.149 292 Y CB -0.521 37.460 38.460 -0.798 0.000 0.976 292 Y HN 0.306 nan 8.280 nan 0.000 0.505 293 E N -0.373 119.719 120.200 -0.180 0.000 2.051 293 E HA -0.243 3.748 4.350 -0.597 0.000 0.192 293 E C 1.577 178.077 176.600 -0.168 0.000 0.991 293 E CA 1.720 57.993 56.400 -0.211 0.000 0.799 293 E CB -0.230 29.419 29.700 -0.085 0.000 0.748 293 E HN 0.461 nan 8.360 nan 0.000 0.449 294 D N 0.057 120.397 120.400 -0.099 0.000 2.219 294 D HA -0.083 4.198 4.640 -0.597 0.000 0.205 294 D C 1.497 177.749 176.300 -0.080 0.000 0.970 294 D CA 1.133 55.091 54.000 -0.070 0.000 0.851 294 D CB -0.122 40.658 40.800 -0.034 0.000 0.943 294 D HN 0.310 nan 8.370 nan 0.000 0.488 295 A N -0.347 122.409 122.820 -0.107 0.000 2.238 295 A HA 0.384 4.346 4.320 -0.597 0.000 0.208 295 A C 1.751 179.240 177.584 -0.158 0.000 1.177 295 A CA 1.027 52.999 52.037 -0.107 0.000 0.804 295 A CB -0.232 18.714 19.000 -0.091 0.000 0.823 295 A HN 0.235 nan 8.150 nan 0.000 0.482 296 G N -0.420 108.256 108.800 -0.206 0.000 2.136 296 G HA2 -0.271 3.330 3.960 -0.597 0.000 0.242 296 G HA3 -0.271 3.330 3.960 -0.597 0.000 0.242 296 G C 0.233 174.941 174.900 -0.320 0.000 0.989 296 G CA 0.185 45.156 45.100 -0.215 0.000 0.682 296 G HN 0.694 nan 8.290 nan 0.000 0.522 297 K N -1.330 118.734 120.400 -0.560 0.000 3.689 297 K HA -0.163 3.798 4.320 -0.597 0.000 0.276 297 K C -2.224 174.133 176.600 -0.405 0.000 0.932 297 K CA 0.705 56.431 56.287 -0.935 0.000 0.758 297 K CB -1.099 30.865 32.500 -0.894 0.000 1.500 297 K HN 0.501 nan 8.250 nan 0.000 0.448 298 P HA -0.077 nan 4.420 nan 0.000 0.265 298 P C 0.653 177.938 177.300 -0.025 0.000 1.193 298 P CA -0.093 62.948 63.100 -0.098 0.000 0.765 298 P CB 0.751 32.407 31.700 -0.073 0.000 0.823 299 R N 3.744 124.223 120.500 -0.036 0.000 2.120 299 R HA -0.146 3.836 4.340 -0.597 0.000 0.234 299 R C 1.511 177.798 176.300 -0.021 0.000 1.123 299 R CA 1.792 57.885 56.100 -0.012 0.000 0.975 299 R CB -0.716 29.569 30.300 -0.025 0.000 0.866 299 R HN 0.506 nan 8.270 nan 0.000 0.446 300 A N 0.919 123.711 122.820 -0.045 0.000 2.121 300 A HA 0.062 4.024 4.320 -0.597 0.000 0.218 300 A C 0.887 178.414 177.584 -0.096 0.000 1.154 300 A CA 0.352 52.342 52.037 -0.078 0.000 0.679 300 A CB -0.016 18.927 19.000 -0.096 0.000 0.795 300 A HN 0.117 nan 8.150 nan 0.000 0.458 301 V N 1.011 120.897 119.914 -0.047 0.000 2.446 301 V HA 0.116 3.878 4.120 -0.597 0.000 0.276 301 V C 1.467 177.487 176.094 -0.123 0.000 1.030 301 V CA 0.465 62.722 62.300 -0.072 0.000 1.033 301 V CB 0.647 32.483 31.823 0.021 0.000 0.993 301 V HN 0.611 nan 8.190 nan 0.000 0.477 302 R N 3.710 124.022 120.500 -0.312 0.000 2.206 302 R HA 0.395 4.376 4.340 -0.597 0.000 0.198 302 R C 0.818 176.913 176.300 -0.341 0.000 0.986 302 R CA 1.159 57.039 56.100 -0.366 0.000 1.029 302 R CB 0.417 30.329 30.300 -0.647 0.000 0.966 302 R HN 0.897 nan 8.270 nan 0.000 0.487 303 G N -1.165 107.419 108.800 -0.359 0.000 2.534 303 G HA2 0.155 3.756 3.960 -0.597 0.000 0.142 303 G HA3 0.155 3.756 3.960 -0.597 0.000 0.142 303 G C -1.774 172.987 174.900 -0.231 0.000 1.178 303 G CA -0.530 44.344 45.100 -0.376 0.000 1.037 303 G HN 0.027 nan 8.290 nan 0.000 0.474 304 L N 0.306 121.304 121.223 -0.375 0.000 2.371 304 L HA 0.813 4.795 4.340 -0.597 0.000 0.262 304 L C 0.047 176.878 176.870 -0.065 0.000 1.006 304 L CA -1.048 53.620 54.840 -0.286 0.000 0.818 304 L CB 2.292 43.948 42.059 -0.672 0.000 1.354 304 L HN 0.976 nan 8.230 nan 0.000 0.415 305 A N 0.737 123.564 122.820 0.011 0.000 2.330 305 A HA 0.817 4.778 4.320 -0.597 0.000 0.327 305 A C -0.317 177.331 177.584 0.106 0.000 1.155 305 A CA -0.411 51.632 52.037 0.011 0.000 0.803 305 A CB 1.360 20.313 19.000 -0.078 0.000 1.208 305 A HN 0.686 nan 8.150 nan 0.000 0.477 306 T N -0.743 113.916 114.554 0.174 0.000 2.907 306 T HA 0.562 4.553 4.350 -0.597 0.000 0.292 306 T C 0.138 174.969 174.700 0.219 0.000 1.043 306 T CA -0.296 61.961 62.100 0.262 0.000 1.003 306 T CB 1.348 70.459 68.868 0.405 0.000 1.084 306 T HN 1.212 nan 8.240 nan 0.000 0.483 307 N N -0.115 118.736 118.700 0.252 0.000 2.850 307 N HA -0.152 4.230 4.740 -0.597 0.000 0.249 307 N C -0.316 175.230 175.510 0.061 0.000 1.060 307 N CA 0.821 53.968 53.050 0.162 0.000 0.825 307 N CB -1.733 36.848 38.487 0.157 0.000 1.132 307 N HN 0.713 nan 8.380 nan 0.000 0.564 308 V N 0.852 120.813 119.914 0.078 0.000 2.540 308 V HA 0.326 4.088 4.120 -0.597 0.000 0.297 308 V C 1.722 177.826 176.094 0.017 0.000 1.024 308 V CA 0.887 63.212 62.300 0.042 0.000 1.105 308 V CB 0.312 32.152 31.823 0.028 0.000 0.938 308 V HN 0.700 nan 8.190 nan 0.000 0.482 309 A N 3.509 126.309 122.820 -0.033 0.000 2.847 309 A HA -0.212 3.750 4.320 -0.597 0.000 0.263 309 A C 0.637 178.005 177.584 -0.359 0.000 1.391 309 A CA 1.498 53.442 52.037 -0.155 0.000 0.866 309 A CB -1.919 17.014 19.000 -0.112 0.000 1.057 309 A HN 0.837 nan 8.150 nan 0.000 0.673 310 N N -2.585 115.881 118.700 -0.389 0.000 3.091 310 N HA 0.730 5.112 4.740 -0.597 0.000 0.329 310 N C -0.074 175.091 175.510 -0.575 0.000 1.430 310 N CA -0.104 52.578 53.050 -0.615 0.000 0.755 310 N CB 0.836 39.034 38.487 -0.482 0.000 1.626 310 N HN 0.157 nan 8.380 nan 0.000 0.614 311 Y N -0.800 119.490 120.300 -0.017 0.000 2.626 311 Y HA 0.368 4.571 4.550 -0.578 0.000 0.248 311 Y C -0.121 175.831 175.900 0.086 0.000 1.147 311 Y CA -0.723 57.392 58.100 0.025 0.000 1.219 311 Y CB -0.005 38.467 38.460 0.019 0.000 1.279 311 Y HN 0.210 nan 8.280 nan 0.000 0.541 312 N N 1.749 120.592 118.700 0.237 0.000 2.453 312 N HA 0.285 4.666 4.740 -0.597 0.000 0.253 312 N C 0.276 175.921 175.510 0.225 0.000 1.252 312 N CA 0.210 53.438 53.050 0.297 0.000 0.917 312 N CB 0.774 39.475 38.487 0.357 0.000 1.117 312 N HN 0.272 nan 8.380 nan 0.000 0.442 313 A N 1.451 124.393 122.820 0.203 0.000 2.386 313 A HA 0.050 4.012 4.320 -0.597 0.000 0.248 313 A C 1.186 178.891 177.584 0.203 0.000 1.082 313 A CA -0.646 51.488 52.037 0.161 0.000 0.789 313 A CB 0.042 19.107 19.000 0.107 0.000 1.025 313 A HN 0.942 nan 8.150 nan 0.000 0.490 314 W N 1.715 123.017 121.300 0.004 0.000 2.407 314 W HA 0.060 4.360 4.660 -0.600 0.000 0.305 314 W C 0.083 176.631 176.519 0.049 0.000 1.196 314 W CA 1.461 58.805 57.345 -0.002 0.000 1.311 314 W CB 0.086 29.441 29.460 -0.174 0.000 1.135 314 W HN 0.623 nan 8.180 nan 0.000 0.514 315 S N 0.855 116.441 115.700 -0.191 0.000 2.689 315 S HA 0.406 4.518 4.470 -0.597 0.000 0.274 315 S C -0.988 173.587 174.600 -0.043 0.000 1.176 315 S CA -0.583 57.445 58.200 -0.287 0.000 1.014 315 S CB 0.520 63.404 63.200 -0.527 0.000 1.071 315 S HN 0.182 nan 8.310 nan 0.000 0.478 316 V N 2.760 122.694 119.914 0.035 0.000 2.960 316 V HA 0.772 4.534 4.120 -0.597 0.000 0.315 316 V C 1.112 177.268 176.094 0.104 0.000 1.087 316 V CA -0.121 62.214 62.300 0.057 0.000 0.982 316 V CB 1.410 33.249 31.823 0.028 0.000 1.039 316 V HN 0.942 nan 8.190 nan 0.000 0.437 317 S N 0.444 116.164 115.700 0.034 0.000 2.496 317 S HA 0.158 4.269 4.470 -0.597 0.000 0.224 317 S C 0.767 175.355 174.600 -0.021 0.000 0.996 317 S CA 0.511 58.728 58.200 0.028 0.000 0.927 317 S CB -0.520 62.678 63.200 -0.003 0.000 0.774 317 S HN 1.901 nan 8.310 nan 0.000 0.524 318 S N 0.528 116.145 115.700 -0.138 0.000 2.550 318 S HA 0.655 4.766 4.470 -0.597 0.000 0.270 318 S C -3.544 170.654 174.600 -0.670 0.000 1.145 318 S CA -1.545 56.445 58.200 -0.351 0.000 0.852 318 S CB 1.330 64.379 63.200 -0.251 0.000 1.119 318 S HN 0.075 nan 8.310 nan 0.000 0.465 319 P HA 0.390 nan 4.420 nan 0.000 0.276 319 P C -2.688 174.185 177.300 -0.711 0.000 1.243 319 P CA -1.087 61.313 63.100 -1.166 0.000 0.768 319 P CB -0.817 30.178 31.700 -1.174 0.000 0.856 320 P HA 0.059 nan 4.420 nan 0.000 0.266 320 P C -1.804 174.963 177.300 -0.888 0.000 1.195 320 P CA -0.978 61.627 63.100 -0.825 0.000 0.768 320 P CB -0.504 30.516 31.700 -1.132 0.000 0.838 321 P HA -0.205 nan 4.420 nan 0.000 0.216 321 P C 1.055 178.127 177.300 -0.379 0.000 1.153 321 P CA 1.582 64.434 63.100 -0.413 0.000 0.858 321 P CB -0.580 30.980 31.700 -0.233 0.000 0.789 322 Y N -1.251 118.917 120.300 -0.220 0.000 2.639 322 Y HA -0.010 4.181 4.550 -0.597 0.000 0.297 322 Y C 1.827 177.589 175.900 -0.230 0.000 1.151 322 Y CA 1.093 59.090 58.100 -0.173 0.000 1.335 322 Y CB -2.328 36.040 38.460 -0.154 0.000 0.994 322 Y HN -0.017 nan 8.280 nan 0.000 0.548 323 T N -2.232 111.956 114.554 -0.611 0.000 3.067 323 T HA 0.048 4.040 4.350 -0.597 0.000 0.261 323 T C 0.950 175.551 174.700 -0.166 0.000 1.110 323 T CA 0.177 61.840 62.100 -0.728 0.000 1.113 323 T CB -0.758 67.386 68.868 -1.206 0.000 0.917 323 T HN 0.413 nan 8.240 nan 0.000 0.499 324 S N 2.904 118.541 115.700 -0.105 0.000 2.576 324 S HA 0.361 4.473 4.470 -0.597 0.000 0.276 324 S C -1.706 173.052 174.600 0.264 0.000 1.339 324 S CA -1.044 57.166 58.200 0.016 0.000 1.039 324 S CB 0.623 63.798 63.200 -0.042 0.000 0.902 324 S HN 0.314 nan 8.310 nan 0.000 0.516 325 P HA 0.237 nan 4.420 nan 0.000 0.248 325 P C -0.593 176.768 177.300 0.101 0.000 1.708 325 P CA -0.478 62.721 63.100 0.164 0.000 1.062 325 P CB -0.361 31.447 31.700 0.181 0.000 1.562 326 N N 2.908 121.520 118.700 -0.147 0.000 2.452 326 N HA 0.021 4.402 4.740 -0.597 0.000 0.266 326 N C -1.178 174.237 175.510 -0.158 0.000 1.209 326 N CA -1.565 51.228 53.050 -0.428 0.000 0.929 326 N CB 0.924 38.681 38.487 -1.216 0.000 1.063 326 N HN 0.046 nan 8.380 nan 0.000 0.472 327 P HA -0.030 nan 4.420 nan 0.000 0.223 327 P C -0.508 176.695 177.300 -0.162 0.000 1.151 327 P CA 0.802 63.890 63.100 -0.021 0.000 0.787 327 P CB 0.276 31.989 31.700 0.023 0.000 0.788 328 N N 0.790 119.383 118.700 -0.179 0.000 3.034 328 N HA 0.048 4.430 4.740 -0.597 0.000 0.265 328 N C 0.429 175.833 175.510 -0.176 0.000 1.166 328 N CA -0.294 52.627 53.050 -0.215 0.000 1.081 328 N CB -0.319 38.127 38.487 -0.067 0.000 1.378 328 N HN 0.343 nan 8.380 nan 0.000 0.520 329 Y N -0.665 119.463 120.300 -0.286 0.000 2.490 329 Y HA 0.249 4.440 4.550 -0.597 0.000 0.281 329 Y C -0.355 175.467 175.900 -0.131 0.000 1.174 329 Y CA -0.978 56.962 58.100 -0.268 0.000 1.295 329 Y CB -0.019 38.164 38.460 -0.461 0.000 1.062 329 Y HN 0.079 nan 8.280 nan 0.000 0.522 330 D N -2.276 118.050 120.400 -0.124 0.000 2.596 330 D HA 0.152 4.434 4.640 -0.597 0.000 0.262 330 D C 0.453 176.797 176.300 0.073 0.000 1.210 330 D CA -0.743 53.282 54.000 0.041 0.000 0.873 330 D CB 0.610 41.403 40.800 -0.012 0.000 1.408 330 D HN -0.127 nan 8.370 nan 0.000 0.441 331 E N 0.054 120.341 120.200 0.144 0.000 2.150 331 E HA -0.156 3.835 4.350 -0.597 0.000 0.193 331 E C 1.508 178.130 176.600 0.037 0.000 0.985 331 E CA 0.928 57.474 56.400 0.244 0.000 0.814 331 E CB -0.047 29.906 29.700 0.421 0.000 0.752 331 E HN 0.618 nan 8.360 nan 0.000 0.466 332 K N 0.289 120.439 120.400 -0.417 0.000 2.057 332 K HA -0.184 3.778 4.320 -0.597 0.000 0.207 332 K C 1.965 178.338 176.600 -0.377 0.000 1.049 332 K CA 1.392 57.169 56.287 -0.851 0.000 0.931 332 K CB -0.103 31.526 32.500 -1.451 0.000 0.714 332 K HN 0.094 nan 8.250 nan 0.000 0.440 333 H N -1.254 117.610 119.070 -0.344 0.000 2.321 333 H HA -0.143 4.053 4.556 -0.599 0.000 0.300 333 H C 1.754 177.031 175.328 -0.085 0.000 1.087 333 H CA 1.975 57.876 56.048 -0.245 0.000 1.319 333 H CB -0.454 29.089 29.762 -0.366 0.000 1.379 333 H HN 0.274 nan 8.280 nan 0.000 0.501 334 Y N 1.089 121.352 120.300 -0.061 0.000 2.097 334 Y HA -0.221 3.964 4.550 -0.607 0.000 0.282 334 Y C 2.203 178.049 175.900 -0.091 0.000 1.152 334 Y CA 1.507 59.557 58.100 -0.084 0.000 1.136 334 Y CB -0.858 37.553 38.460 -0.082 0.000 0.975 334 Y HN 0.159 nan 8.280 nan 0.000 0.498 335 I N 0.204 120.591 120.570 -0.305 0.000 2.286 335 I HA -0.272 3.540 4.170 -0.597 0.000 0.248 335 I C 2.288 178.248 176.117 -0.261 0.000 1.115 335 I CA 1.653 62.579 61.300 -0.623 0.000 1.392 335 I CB -0.420 37.129 38.000 -0.752 0.000 1.065 335 I HN 0.295 nan 8.210 nan 0.000 0.418 336 E N 0.650 120.795 120.200 -0.091 0.000 2.204 336 E HA -0.167 3.825 4.350 -0.597 0.000 0.194 336 E C 2.231 178.867 176.600 0.059 0.000 0.989 336 E CA 1.092 57.528 56.400 0.060 0.000 0.824 336 E CB -0.035 29.675 29.700 0.016 0.000 0.756 336 E HN 0.521 nan 8.360 nan 0.000 0.477 337 A N 0.373 123.219 122.820 0.044 0.000 1.975 337 A HA -0.067 3.895 4.320 -0.597 0.000 0.215 337 A C 1.768 179.439 177.584 0.145 0.000 1.170 337 A CA 0.375 52.467 52.037 0.092 0.000 0.656 337 A CB -0.239 18.826 19.000 0.108 0.000 0.821 337 A HN 0.233 nan 8.150 nan 0.000 0.449 338 F N 1.008 120.886 119.950 -0.121 0.000 2.234 338 F HA 0.033 4.196 4.527 -0.608 0.000 0.296 338 F C 2.180 177.909 175.800 -0.117 0.000 1.089 338 F CA 1.140 59.060 58.000 -0.133 0.000 1.343 338 F CB -0.408 38.375 39.000 -0.362 0.000 1.040 338 F HN 0.253 nan 8.300 nan 0.000 0.498 339 R N 1.094 121.515 120.500 -0.132 0.000 2.091 339 R HA -0.100 3.882 4.340 -0.597 0.000 0.238 339 R C -0.980 175.165 176.300 -0.259 0.000 1.136 339 R CA 1.823 57.729 56.100 -0.324 0.000 0.959 339 R CB -1.982 27.935 30.300 -0.639 0.000 0.856 339 R HN 0.147 nan 8.270 nan 0.000 0.437 340 P HA -0.118 nan 4.420 nan 0.000 0.215 340 P C 1.054 178.341 177.300 -0.021 0.000 1.153 340 P CA 1.394 64.468 63.100 -0.044 0.000 0.853 340 P CB -0.093 31.623 31.700 0.026 0.000 0.788 341 L N -1.873 119.358 121.223 0.014 0.000 2.072 341 L HA -0.116 3.865 4.340 -0.597 0.000 0.205 341 L C 2.490 179.366 176.870 0.009 0.000 1.079 341 L CA 1.157 56.031 54.840 0.056 0.000 0.752 341 L CB -1.066 41.085 42.059 0.154 0.000 0.906 341 L HN -0.055 nan 8.230 nan 0.000 0.436 342 L N -0.072 121.079 121.223 -0.120 0.000 2.017 342 L HA -0.221 3.761 4.340 -0.597 0.000 0.208 342 L C 2.632 179.446 176.870 -0.093 0.000 1.073 342 L CA 1.463 56.195 54.840 -0.181 0.000 0.745 342 L CB -0.490 41.239 42.059 -0.551 0.000 0.894 342 L HN 0.289 nan 8.230 nan 0.000 0.432 343 E N 0.248 120.367 120.200 -0.133 0.000 2.153 343 E HA -0.232 3.759 4.350 -0.597 0.000 0.194 343 E C 2.183 178.785 176.600 0.004 0.000 0.988 343 E CA 1.004 57.364 56.400 -0.067 0.000 0.811 343 E CB 0.020 29.660 29.700 -0.101 0.000 0.746 343 E HN 0.458 nan 8.360 nan 0.000 0.466 344 A N 0.967 123.793 122.820 0.010 0.000 1.972 344 A HA -0.136 3.825 4.320 -0.597 0.000 0.219 344 A C 1.921 179.538 177.584 0.054 0.000 1.169 344 A CA 1.303 53.361 52.037 0.035 0.000 0.635 344 A CB -0.263 18.762 19.000 0.041 0.000 0.810 344 A HN 0.162 nan 8.150 nan 0.000 0.446 345 R N -1.496 119.046 120.500 0.071 0.000 2.426 345 R HA 0.302 4.283 4.340 -0.597 0.000 0.263 345 R C 0.972 177.351 176.300 0.131 0.000 0.961 345 R CA 0.458 56.617 56.100 0.097 0.000 1.086 345 R CB 0.068 30.435 30.300 0.113 0.000 1.186 345 R HN 0.640 nan 8.270 nan 0.000 0.537 346 G N 1.057 109.935 108.800 0.129 0.000 2.141 346 G HA2 -0.275 3.326 3.960 -0.597 0.000 0.242 346 G HA3 -0.275 3.326 3.960 -0.597 0.000 0.242 346 G C -0.359 174.723 174.900 0.304 0.000 0.982 346 G CA -0.311 44.889 45.100 0.166 0.000 0.662 346 G HN 0.330 nan 8.290 nan 0.000 0.527 347 F N 2.817 122.784 119.950 0.028 0.000 2.451 347 F HA 0.557 4.720 4.527 -0.607 0.000 0.367 347 F C -2.305 173.349 175.800 -0.243 0.000 1.100 347 F CA -3.662 54.254 58.000 -0.141 0.000 1.171 347 F CB 1.762 40.624 39.000 -0.230 0.000 1.405 347 F HN -0.035 nan 8.300 nan 0.000 0.482 348 P HA 0.178 nan 4.420 nan 0.000 0.220 348 P C -0.217 176.858 177.300 -0.374 0.000 1.806 348 P CA 0.043 63.024 63.100 -0.198 0.000 0.976 348 P CB -0.143 31.525 31.700 -0.053 0.000 1.952 349 A N 2.727 125.060 122.820 -0.812 0.000 2.520 349 A HA 0.103 4.065 4.320 -0.597 0.000 0.245 349 A C 0.703 177.882 177.584 -0.676 0.000 1.072 349 A CA 0.102 51.528 52.037 -1.019 0.000 0.761 349 A CB 0.013 17.934 19.000 -1.799 0.000 1.004 349 A HN 0.313 nan 8.150 nan 0.000 0.499 350 Q N 0.620 120.168 119.800 -0.420 0.000 2.260 350 Q HA 0.566 4.548 4.340 -0.597 0.000 0.242 350 Q C -1.222 174.631 176.000 -0.245 0.000 0.932 350 Q CA 0.202 55.930 55.803 -0.125 0.000 0.891 350 Q CB 1.265 30.035 28.738 0.053 0.000 1.222 350 Q HN 0.619 nan 8.270 nan 0.000 0.453 351 F N 0.869 120.821 119.950 0.003 0.000 2.561 351 F HA 0.551 4.716 4.527 -0.604 0.000 0.321 351 F C 0.366 176.067 175.800 -0.166 0.000 1.065 351 F CA -1.064 56.905 58.000 -0.051 0.000 0.934 351 F CB 1.342 40.285 39.000 -0.096 0.000 1.215 351 F HN 0.330 nan 8.300 nan 0.000 0.471 352 I N -0.116 120.396 120.570 -0.097 0.000 2.608 352 I HA 0.826 4.638 4.170 -0.597 0.000 0.295 352 I C -1.617 174.456 176.117 -0.074 0.000 1.049 352 I CA -1.082 60.045 61.300 -0.288 0.000 1.063 352 I CB 1.972 39.636 38.000 -0.559 0.000 1.248 352 I HN 0.210 nan 8.210 nan 0.000 0.424 353 V N 3.774 123.680 119.914 -0.014 0.000 2.444 353 V HA 0.281 4.042 4.120 -0.597 0.000 0.294 353 V C -0.408 175.792 176.094 0.177 0.000 1.022 353 V CA -0.351 62.041 62.300 0.154 0.000 0.850 353 V CB 1.496 33.497 31.823 0.296 0.000 0.992 353 V HN 0.766 nan 8.190 nan 0.000 0.426 354 D N 3.713 124.190 120.400 0.128 0.000 2.425 354 D HA 0.183 4.465 4.640 -0.597 0.000 0.247 354 D C 0.359 176.734 176.300 0.126 0.000 1.147 354 D CA 0.379 54.453 54.000 0.124 0.000 0.879 354 D CB 1.261 42.096 40.800 0.058 0.000 1.179 354 D HN 0.496 nan 8.370 nan 0.000 0.456 355 Q N 2.191 122.075 119.800 0.140 0.000 2.057 355 Q HA 0.177 4.159 4.340 -0.597 0.000 0.216 355 Q C 1.393 177.326 176.000 -0.112 0.000 0.788 355 Q CA -0.124 55.722 55.803 0.072 0.000 1.053 355 Q CB 1.226 30.024 28.738 0.099 0.000 1.210 355 Q HN 0.652 nan 8.270 nan 0.000 0.455 356 G N 0.923 109.478 108.800 -0.409 0.000 2.470 356 G HA2 -0.196 3.406 3.960 -0.597 0.000 0.220 356 G HA3 -0.196 3.406 3.960 -0.597 0.000 0.220 356 G C 1.190 175.746 174.900 -0.574 0.000 1.121 356 G CA 0.314 44.709 45.100 -1.175 0.000 0.766 356 G HN 0.121 nan 8.290 nan 0.000 0.553 357 R N -0.164 120.189 120.500 -0.245 0.000 2.690 357 R HA 0.266 4.248 4.340 -0.597 0.000 0.419 357 R C 0.493 176.823 176.300 0.050 0.000 1.090 357 R CA -0.077 55.972 56.100 -0.085 0.000 1.064 357 R CB 0.809 31.122 30.300 0.022 0.000 1.391 357 R HN 0.117 nan 8.270 nan 0.000 0.586 358 S N -0.250 115.461 115.700 0.019 0.000 2.554 358 S HA 0.073 4.185 4.470 -0.597 0.000 0.226 358 S C 1.577 176.217 174.600 0.066 0.000 0.980 358 S CA 0.005 58.251 58.200 0.077 0.000 0.939 358 S CB 1.090 64.336 63.200 0.077 0.000 0.832 358 S HN 0.578 nan 8.310 nan 0.000 0.486 359 G N 1.820 110.651 108.800 0.052 0.000 2.422 359 G HA2 -0.107 3.494 3.960 -0.597 0.000 0.218 359 G HA3 -0.107 3.494 3.960 -0.597 0.000 0.218 359 G C 0.534 175.453 174.900 0.032 0.000 1.140 359 G CA 0.483 45.618 45.100 0.057 0.000 0.775 359 G HN 0.388 nan 8.290 nan 0.000 0.545 360 K N 0.549 120.956 120.400 0.012 0.000 2.274 360 K HA 0.410 4.371 4.320 -0.597 0.000 0.262 360 K C -1.012 175.594 176.600 0.009 0.000 0.961 360 K CA -0.549 55.734 56.287 -0.006 0.000 0.833 360 K CB 0.821 33.295 32.500 -0.043 0.000 1.102 360 K HN -0.041 nan 8.250 nan 0.000 0.436 361 Q N 3.201 123.007 119.800 0.009 0.000 2.315 361 Q HA 0.381 4.363 4.340 -0.597 0.000 0.273 361 Q C -2.364 173.627 176.000 -0.015 0.000 1.053 361 Q CA -1.890 53.924 55.803 0.018 0.000 0.817 361 Q CB 1.488 30.239 28.738 0.021 0.000 1.326 361 Q HN 0.651 nan 8.270 nan 0.000 0.423 362 P HA 0.107 nan 4.420 nan 0.000 0.271 362 P C 0.048 177.401 177.300 0.090 0.000 1.244 362 P CA -0.099 63.033 63.100 0.053 0.000 0.793 362 P CB 0.390 32.103 31.700 0.022 0.000 0.984 363 T N -3.027 111.616 114.554 0.148 0.000 2.793 363 T HA 0.372 4.364 4.350 -0.597 0.000 0.299 363 T C 1.185 175.839 174.700 -0.076 0.000 1.038 363 T CA -0.093 61.980 62.100 -0.045 0.000 0.948 363 T CB 0.240 68.990 68.868 -0.197 0.000 1.231 363 T HN 0.396 nan 8.240 nan 0.000 0.538 364 G N -0.595 108.104 108.800 -0.168 0.000 3.233 364 G HA2 0.187 3.789 3.960 -0.597 0.000 0.227 364 G HA3 0.187 3.789 3.960 -0.597 0.000 0.227 364 G C 0.304 175.097 174.900 -0.178 0.000 1.175 364 G CA -0.415 44.604 45.100 -0.135 0.000 0.781 364 G HN 0.701 nan 8.290 nan 0.000 0.542 365 Q N 0.430 120.033 119.800 -0.328 0.000 2.337 365 Q HA 0.164 4.145 4.340 -0.597 0.000 0.270 365 Q C 0.852 176.707 176.000 -0.241 0.000 1.002 365 Q CA -0.044 55.542 55.803 -0.361 0.000 0.888 365 Q CB 1.011 29.363 28.738 -0.642 0.000 1.222 365 Q HN 0.016 nan 8.270 nan 0.000 0.400 366 K N 1.361 121.711 120.400 -0.083 0.000 2.262 366 K HA 0.085 4.047 4.320 -0.597 0.000 0.200 366 K C 0.009 176.553 176.600 -0.094 0.000 1.049 366 K CA 0.852 57.128 56.287 -0.019 0.000 0.979 366 K CB 0.556 33.101 32.500 0.075 0.000 0.773 366 K HN 0.516 nan 8.250 nan 0.000 0.474 367 E N -1.142 118.851 120.200 -0.345 0.000 2.340 367 E HA 0.041 4.033 4.350 -0.597 0.000 0.273 367 E C -0.154 176.341 176.600 -0.176 0.000 0.891 367 E CA -0.556 55.638 56.400 -0.345 0.000 0.757 367 E CB 1.038 30.321 29.700 -0.694 0.000 1.231 367 E HN -0.075 nan 8.360 nan 0.000 0.439 368 W N 2.810 124.077 121.300 -0.055 0.000 2.392 368 W HA 0.020 4.324 4.660 -0.592 0.000 0.279 368 W C 1.461 178.031 176.519 0.084 0.000 1.225 368 W CA 1.766 59.151 57.345 0.066 0.000 1.233 368 W CB -0.184 29.464 29.460 0.314 0.000 1.122 368 W HN 0.692 nan 8.180 nan 0.000 0.561 369 G N -1.640 107.287 108.800 0.211 0.000 2.848 369 G HA2 -0.124 3.478 3.960 -0.597 0.000 0.208 369 G HA3 -0.124 3.478 3.960 -0.597 0.000 0.208 369 G C 0.002 175.066 174.900 0.274 0.000 1.152 369 G CA -0.236 44.974 45.100 0.184 0.000 0.789 369 G HN 0.336 nan 8.290 nan 0.000 0.531 370 H N 0.559 119.676 119.070 0.079 0.000 2.969 370 H HA 0.100 4.296 4.556 -0.599 0.000 0.269 370 H C 0.677 175.963 175.328 -0.070 0.000 1.223 370 H CA -0.926 55.071 56.048 -0.085 0.000 1.400 370 H CB 0.333 30.037 29.762 -0.097 0.000 1.500 370 H HN 0.600 nan 8.280 nan 0.000 0.486 371 W N 1.690 123.024 121.300 0.058 0.000 3.107 371 W HA 0.167 4.484 4.660 -0.572 0.000 0.293 371 W C -0.146 176.447 176.519 0.123 0.000 1.239 371 W CA -0.524 56.884 57.345 0.106 0.000 1.653 371 W CB -0.553 28.856 29.460 -0.085 0.000 1.068 371 W HN 0.342 nan 8.180 nan 0.000 0.615 372 c N 5.406 123.777 118.600 -0.383 0.000 2.373 372 c HA 0.220 4.431 4.570 -0.597 0.000 0.354 372 c C 0.892 174.921 174.090 -0.101 0.000 1.249 372 c CA -0.415 55.751 56.329 -0.272 0.000 1.784 372 c CB -1.455 40.539 42.510 -0.859 0.000 2.408 372 c HN 0.355 nan 8.230 nan 0.000 0.542 373 N N 3.633 122.320 118.700 -0.021 0.000 2.686 373 N HA -0.207 4.174 4.740 -0.597 0.000 0.261 373 N C -0.074 175.472 175.510 0.060 0.000 1.001 373 N CA 1.250 54.210 53.050 -0.149 0.000 0.764 373 N CB -0.997 37.486 38.487 -0.007 0.000 0.898 373 N HN 0.976 nan 8.380 nan 0.000 0.544 374 A N 0.601 123.428 122.820 0.013 0.000 2.440 374 A HA 0.447 4.409 4.320 -0.597 0.000 0.251 374 A C 1.207 178.722 177.584 -0.115 0.000 1.089 374 A CA -0.629 51.272 52.037 -0.228 0.000 0.779 374 A CB 0.274 18.796 19.000 -0.797 0.000 1.022 374 A HN 0.508 nan 8.150 nan 0.000 0.492 375 I N -0.291 120.192 120.570 -0.146 0.000 2.945 375 I HA 0.627 4.439 4.170 -0.597 0.000 0.292 375 I C 1.040 177.020 176.117 -0.227 0.000 1.093 375 I CA 0.216 61.413 61.300 -0.171 0.000 1.336 375 I CB 0.592 38.520 38.000 -0.121 0.000 1.435 375 I HN 1.189 nan 8.210 nan 0.000 0.593 376 G N 2.445 111.107 108.800 -0.229 0.000 2.176 376 G HA2 -0.219 3.383 3.960 -0.597 0.000 0.252 376 G HA3 -0.219 3.383 3.960 -0.597 0.000 0.252 376 G C 0.106 174.885 174.900 -0.202 0.000 1.024 376 G CA 0.361 45.345 45.100 -0.193 0.000 0.755 376 G HN 1.295 nan 8.290 nan 0.000 0.507 377 T N -2.295 112.101 114.554 -0.263 0.000 2.932 377 T HA 0.877 4.869 4.350 -0.597 0.000 0.289 377 T C 0.254 174.800 174.700 -0.258 0.000 1.039 377 T CA 0.053 62.027 62.100 -0.211 0.000 1.024 377 T CB 2.898 71.672 68.868 -0.157 0.000 1.090 377 T HN 1.629 nan 8.240 nan 0.000 0.496 378 G N 0.523 109.216 108.800 -0.179 0.000 2.660 378 G HA2 0.579 4.180 3.960 -0.597 0.000 0.294 378 G HA3 0.579 4.180 3.960 -0.597 0.000 0.294 378 G C -1.160 173.653 174.900 -0.144 0.000 1.369 378 G CA -0.993 43.981 45.100 -0.210 0.000 0.912 378 G HN 0.588 nan 8.290 nan 0.000 0.479 379 F N 0.873 120.800 119.950 -0.039 0.000 2.623 379 F HA 0.370 4.535 4.527 -0.604 0.000 0.383 379 F C 1.400 177.236 175.800 0.060 0.000 1.077 379 F CA 1.282 59.259 58.000 -0.039 0.000 1.268 379 F CB 0.777 39.938 39.000 0.270 0.000 1.053 379 F HN 0.550 nan 8.300 nan 0.000 0.571 380 G N 2.621 111.553 108.800 0.220 0.000 2.890 380 G HA2 0.421 4.022 3.960 -0.597 0.000 0.189 380 G HA3 0.421 4.022 3.960 -0.597 0.000 0.189 380 G C -0.390 174.726 174.900 0.360 0.000 1.342 380 G CA -1.082 44.149 45.100 0.218 0.000 1.026 380 G HN 0.458 nan 8.290 nan 0.000 0.579 381 M N 1.497 121.226 119.600 0.215 0.000 2.261 381 M HA 0.059 4.181 4.480 -0.597 0.000 0.350 381 M C 0.482 176.980 176.300 0.330 0.000 1.343 381 M CA 0.345 55.736 55.300 0.150 0.000 1.003 381 M CB 0.339 32.883 32.600 -0.093 0.000 1.848 381 M HN 0.306 nan 8.290 nan 0.000 0.456 382 R N 3.769 124.349 120.500 0.134 0.000 2.582 382 R HA 0.362 4.343 4.340 -0.597 0.000 0.271 382 R C -2.437 173.836 176.300 -0.045 0.000 1.078 382 R CA -1.847 54.208 56.100 -0.075 0.000 1.127 382 R CB -0.545 29.644 30.300 -0.186 0.000 1.038 382 R HN 0.348 nan 8.270 nan 0.000 0.500 383 P HA 0.006 nan 4.420 nan 0.000 0.262 383 P C -0.279 177.010 177.300 -0.019 0.000 1.182 383 P CA 0.682 63.757 63.100 -0.043 0.000 0.761 383 P CB 0.610 32.260 31.700 -0.083 0.000 0.795 384 T N 1.090 115.637 114.554 -0.012 0.000 2.893 384 T HA 0.517 4.509 4.350 -0.597 0.000 0.337 384 T C 0.407 175.028 174.700 -0.132 0.000 1.587 384 T CA -0.048 62.035 62.100 -0.028 0.000 1.066 384 T CB 0.752 69.630 68.868 0.018 0.000 1.414 384 T HN 0.114 nan 8.240 nan 0.000 0.488 385 A N 2.819 125.591 122.820 -0.080 0.000 2.178 385 A HA 0.280 4.241 4.320 -0.597 0.000 0.211 385 A C 0.758 178.261 177.584 -0.136 0.000 1.157 385 A CA 0.312 52.283 52.037 -0.111 0.000 0.780 385 A CB -0.567 18.446 19.000 0.020 0.000 0.828 385 A HN 0.815 nan 8.150 nan 0.000 0.476 386 N N 0.850 119.495 118.700 -0.092 0.000 2.807 386 N HA 0.177 4.559 4.740 -0.597 0.000 0.259 386 N C 0.894 176.354 175.510 -0.082 0.000 1.149 386 N CA 0.425 53.435 53.050 -0.066 0.000 1.042 386 N CB 0.694 39.171 38.487 -0.017 0.000 1.367 386 N HN 0.427 nan 8.380 nan 0.000 0.516 387 T N -2.355 112.076 114.554 -0.206 0.000 3.051 387 T HA 0.170 4.161 4.350 -0.597 0.000 0.255 387 T C 1.615 176.289 174.700 -0.044 0.000 1.085 387 T CA 0.396 62.297 62.100 -0.333 0.000 1.109 387 T CB 0.115 68.508 68.868 -0.791 0.000 0.921 387 T HN 0.412 nan 8.240 nan 0.000 0.488 388 G N 1.163 109.952 108.800 -0.017 0.000 2.160 388 G HA2 -0.229 3.372 3.960 -0.597 0.000 0.251 388 G HA3 -0.229 3.372 3.960 -0.597 0.000 0.251 388 G C -0.118 174.820 174.900 0.064 0.000 1.008 388 G CA 0.335 45.462 45.100 0.044 0.000 0.724 388 G HN 0.876 nan 8.290 nan 0.000 0.514 389 H N 0.165 119.205 119.070 -0.049 0.000 2.667 389 H HA 0.303 4.502 4.556 -0.594 0.000 0.353 389 H C 1.511 176.785 175.328 -0.089 0.000 1.072 389 H CA 0.031 56.060 56.048 -0.031 0.000 1.214 389 H CB 1.566 31.365 29.762 0.060 0.000 1.600 389 H HN 0.230 nan 8.280 nan 0.000 0.527 390 Q N 3.529 123.174 119.800 -0.260 0.000 2.226 390 Q HA -0.138 3.843 4.340 -0.597 0.000 0.204 390 Q C 0.091 176.168 176.000 0.129 0.000 0.975 390 Q CA 1.537 57.253 55.803 -0.145 0.000 0.866 390 Q CB -0.120 28.393 28.738 -0.375 0.000 0.915 390 Q HN 0.575 nan 8.270 nan 0.000 0.440 391 Y N 0.413 120.942 120.300 0.383 0.000 2.457 391 Y HA 0.320 4.511 4.550 -0.598 0.000 0.263 391 Y C 0.517 176.538 175.900 0.202 0.000 1.164 391 Y CA -1.021 57.247 58.100 0.281 0.000 1.274 391 Y CB 0.803 39.432 38.460 0.281 0.000 1.097 391 Y HN -0.171 nan 8.280 nan 0.000 0.523 392 V N 1.028 121.072 119.914 0.216 0.000 2.350 392 V HA 0.184 3.946 4.120 -0.597 0.000 0.285 392 V C 0.283 176.280 176.094 -0.162 0.000 1.014 392 V CA -0.856 61.411 62.300 -0.055 0.000 0.831 392 V CB 1.583 33.173 31.823 -0.388 0.000 1.000 392 V HN 0.045 nan 8.190 nan 0.000 0.433 393 D N 3.328 123.668 120.400 -0.100 0.000 2.144 393 D HA 0.148 4.430 4.640 -0.597 0.000 0.199 393 D C 0.776 176.864 176.300 -0.354 0.000 0.984 393 D CA 1.766 55.715 54.000 -0.085 0.000 0.834 393 D CB 0.475 41.369 40.800 0.157 0.000 0.955 393 D HN 0.771 nan 8.370 nan 0.000 0.465 394 A N -1.255 121.184 122.820 -0.634 0.000 2.549 394 A HA 0.457 4.418 4.320 -0.597 0.000 0.291 394 A C -1.669 175.435 177.584 -0.800 0.000 1.034 394 A CA -0.789 50.763 52.037 -0.809 0.000 0.655 394 A CB 0.185 18.507 19.000 -1.129 0.000 1.299 394 A HN -0.092 nan 8.150 nan 0.000 0.427 395 F N 0.449 120.181 119.950 -0.362 0.000 2.399 395 F HA 0.627 4.791 4.527 -0.605 0.000 0.334 395 F C 0.746 176.460 175.800 -0.143 0.000 1.097 395 F CA -0.264 57.596 58.000 -0.233 0.000 1.076 395 F CB 1.927 40.823 39.000 -0.172 0.000 1.162 395 F HN 0.702 nan 8.300 nan 0.000 0.495 396 V N -1.172 118.867 119.914 0.209 0.000 3.160 396 V HA 0.585 4.347 4.120 -0.597 0.000 0.310 396 V C -1.933 174.481 176.094 0.535 0.000 1.181 396 V CA -1.115 61.357 62.300 0.286 0.000 1.047 396 V CB 2.261 34.261 31.823 0.295 0.000 1.068 396 V HN 0.620 nan 8.190 nan 0.000 0.441 397 W N 1.351 122.797 121.300 0.243 0.000 2.363 397 W HA 0.754 5.049 4.660 -0.608 0.000 0.314 397 W C 0.447 177.156 176.519 0.316 0.000 0.994 397 W CA -1.120 56.363 57.345 0.229 0.000 1.449 397 W CB 0.983 30.559 29.460 0.194 0.000 1.248 397 W HN 0.474 nan 8.180 nan 0.000 0.409 398 V N 1.629 121.753 119.914 0.350 0.000 2.341 398 V HA -0.051 3.711 4.120 -0.597 0.000 0.240 398 V C 1.001 177.405 176.094 0.517 0.000 1.035 398 V CA 0.800 63.236 62.300 0.226 0.000 1.033 398 V CB -0.552 31.159 31.823 -0.187 0.000 0.678 398 V HN 0.100 nan 8.190 nan 0.000 0.464 399 K N 3.009 123.616 120.400 0.345 0.000 2.349 399 K HA 0.189 4.150 4.320 -0.597 0.000 0.288 399 K C -2.806 173.896 176.600 0.170 0.000 1.058 399 K CA -1.961 54.459 56.287 0.222 0.000 0.953 399 K CB 0.698 33.206 32.500 0.013 0.000 0.997 399 K HN 0.171 nan 8.250 nan 0.000 0.477 400 P HA 0.167 nan 4.420 nan 0.000 0.280 400 P C -0.383 177.114 177.300 0.328 0.000 1.300 400 P CA -0.440 62.800 63.100 0.232 0.000 0.785 400 P CB 1.227 33.101 31.700 0.290 0.000 0.874 401 G N 2.456 111.481 108.800 0.374 0.000 2.313 401 G HA2 0.343 3.944 3.960 -0.597 0.000 0.250 401 G HA3 0.343 3.944 3.960 -0.597 0.000 0.250 401 G C 1.019 176.235 174.900 0.526 0.000 1.281 401 G CA 0.388 45.707 45.100 0.364 0.000 0.917 401 G HN 0.774 nan 8.290 nan 0.000 0.501 402 G N 1.789 110.680 108.800 0.152 0.000 2.352 402 G HA2 -0.205 3.397 3.960 -0.597 0.000 0.204 402 G HA3 -0.205 3.397 3.960 -0.597 0.000 0.204 402 G C 0.253 174.839 174.900 -0.523 0.000 1.004 402 G CA 0.024 44.901 45.100 -0.372 0.000 0.648 402 G HN 0.724 nan 8.290 nan 0.000 0.491 403 E N 0.857 121.033 120.200 -0.040 0.000 2.223 403 E HA 0.430 4.422 4.350 -0.597 0.000 0.282 403 E C 0.563 177.138 176.600 -0.042 0.000 1.046 403 E CA -0.382 56.054 56.400 0.061 0.000 0.857 403 E CB 1.403 31.206 29.700 0.171 0.000 1.055 403 E HN 0.331 nan 8.360 nan 0.000 0.409 404 C N 3.414 122.717 119.300 0.004 0.000 2.702 404 C HA -0.050 4.051 4.460 -0.597 0.000 0.411 404 C C 1.239 176.207 174.990 -0.036 0.000 1.286 404 C CA -0.140 58.886 59.018 0.013 0.000 1.979 404 C CB -0.180 27.572 27.740 0.020 0.000 2.728 404 C HN 0.762 nan 8.230 nan 0.000 0.652 405 D N 1.125 121.511 120.400 -0.024 0.000 2.346 405 D HA 0.257 4.538 4.640 -0.597 0.000 0.206 405 D C 0.664 177.043 176.300 0.131 0.000 1.001 405 D CA 1.221 55.253 54.000 0.053 0.000 0.871 405 D CB 0.345 41.237 40.800 0.152 0.000 0.943 405 D HN 0.909 nan 8.370 nan 0.000 0.518 406 G N -0.284 108.555 108.800 0.065 0.000 2.386 406 G HA2 0.138 3.740 3.960 -0.597 0.000 0.302 406 G HA3 0.138 3.740 3.960 -0.597 0.000 0.302 406 G C -0.867 174.035 174.900 0.003 0.000 1.629 406 G CA -0.776 44.364 45.100 0.066 0.000 0.917 406 G HN -0.105 nan 8.290 nan 0.000 0.676 407 T N -0.532 114.036 114.554 0.023 0.000 2.930 407 T HA 0.431 4.423 4.350 -0.597 0.000 0.306 407 T C 1.700 176.466 174.700 0.110 0.000 1.045 407 T CA 0.839 62.953 62.100 0.024 0.000 1.134 407 T CB 0.557 69.456 68.868 0.052 0.000 0.961 407 T HN 1.613 nan 8.240 nan 0.000 0.545 408 S N 2.299 118.042 115.700 0.071 0.000 2.577 408 S HA 0.135 4.247 4.470 -0.597 0.000 0.219 408 S C 0.277 174.943 174.600 0.109 0.000 0.962 408 S CA -0.529 57.771 58.200 0.166 0.000 0.921 408 S CB 0.054 63.285 63.200 0.053 0.000 0.789 408 S HN 0.739 nan 8.310 nan 0.000 0.497 409 D N 3.219 123.653 120.400 0.055 0.000 2.336 409 D HA 0.171 4.452 4.640 -0.597 0.000 0.249 409 D C 1.464 177.586 176.300 -0.297 0.000 1.213 409 D CA 0.259 54.205 54.000 -0.090 0.000 0.870 409 D CB 1.415 42.190 40.800 -0.042 0.000 1.076 409 D HN 0.304 nan 8.370 nan 0.000 0.483 410 T N -0.435 113.753 114.554 -0.610 0.000 3.051 410 T HA -0.174 3.817 4.350 -0.597 0.000 0.269 410 T C 1.580 176.053 174.700 -0.378 0.000 1.127 410 T CA 1.429 62.970 62.100 -0.932 0.000 1.107 410 T CB -0.383 68.059 68.868 -0.710 0.000 0.898 410 T HN 0.409 nan 8.240 nan 0.000 0.517 411 T N -0.912 113.523 114.554 -0.198 0.000 3.081 411 T HA 0.558 4.550 4.350 -0.597 0.000 0.250 411 T C 0.909 175.593 174.700 -0.026 0.000 1.100 411 T CA 0.021 62.068 62.100 -0.088 0.000 1.038 411 T CB -0.330 68.499 68.868 -0.065 0.000 0.962 411 T HN 0.585 nan 8.240 nan 0.000 0.516 412 A N 0.809 123.628 122.820 -0.002 0.000 2.407 412 A HA 0.772 4.733 4.320 -0.597 0.000 0.248 412 A C 1.905 179.543 177.584 0.090 0.000 1.082 412 A CA 0.024 52.093 52.037 0.052 0.000 0.785 412 A CB -0.067 18.982 19.000 0.081 0.000 1.020 412 A HN 0.523 nan 8.150 nan 0.000 0.489 413 A N 1.723 124.586 122.820 0.072 0.000 1.908 413 A HA -0.125 3.836 4.320 -0.597 0.000 0.218 413 A C 1.851 179.496 177.584 0.102 0.000 1.181 413 A CA 1.460 53.543 52.037 0.077 0.000 0.627 413 A CB -0.288 18.745 19.000 0.056 0.000 0.818 413 A HN 0.783 nan 8.150 nan 0.000 0.445 414 R N -1.623 118.940 120.500 0.105 0.000 2.449 414 R HA 0.114 4.095 4.340 -0.597 0.000 0.262 414 R C -0.530 175.856 176.300 0.143 0.000 1.006 414 R CA -0.404 55.761 56.100 0.108 0.000 1.104 414 R CB -0.259 30.090 30.300 0.082 0.000 1.206 414 R HN 0.577 nan 8.270 nan 0.000 0.538 415 Y N 1.945 122.276 120.300 0.051 0.000 2.526 415 Y HA -0.029 4.165 4.550 -0.594 0.000 0.330 415 Y C -0.037 175.914 175.900 0.086 0.000 1.156 415 Y CA -0.120 58.010 58.100 0.050 0.000 1.419 415 Y CB 0.410 38.890 38.460 0.033 0.000 1.250 415 Y HN -0.015 nan 8.280 nan 0.000 0.540 416 D N 5.169 125.162 120.400 -0.679 0.000 2.502 416 D HA 0.015 4.296 4.640 -0.597 0.000 0.249 416 D C 0.358 176.098 176.300 -0.934 0.000 1.092 416 D CA -0.532 53.169 54.000 -0.498 0.000 0.839 416 D CB 0.823 41.585 40.800 -0.064 0.000 1.264 416 D HN 0.716 nan 8.370 nan 0.000 0.511 417 Y N 3.385 123.295 120.300 -0.649 0.000 2.384 417 Y HA -0.199 3.995 4.550 -0.594 0.000 0.289 417 Y C 1.380 176.993 175.900 -0.477 0.000 1.152 417 Y CA 1.560 59.368 58.100 -0.485 0.000 1.258 417 Y CB -0.699 37.612 38.460 -0.249 0.000 0.979 417 Y HN 0.499 nan 8.280 nan 0.000 0.549 418 H N -0.994 117.341 119.070 -1.225 0.000 2.456 418 H HA -0.101 4.101 4.556 -0.591 0.000 0.296 418 H C 1.685 176.514 175.328 -0.832 0.000 1.079 418 H CA 1.785 57.120 56.048 -1.189 0.000 1.322 418 H CB -0.302 28.519 29.762 -1.567 0.000 1.388 418 H HN 0.503 nan 8.280 nan 0.000 0.538 419 c N -0.386 117.883 118.600 -0.551 0.000 2.626 419 c HA 0.209 4.420 4.570 -0.597 0.000 0.266 419 c C 2.448 176.467 174.090 -0.119 0.000 1.317 419 c CA 0.687 56.824 56.329 -0.320 0.000 1.716 419 c CB -0.709 41.656 42.510 -0.242 0.000 1.819 419 c HN 0.715 nan 8.230 nan 0.000 0.578 420 G N -0.327 108.420 108.800 -0.089 0.000 3.159 420 G HA2 0.334 3.935 3.960 -0.597 0.000 0.232 420 G HA3 0.334 3.935 3.960 -0.597 0.000 0.232 420 G C 0.451 175.336 174.900 -0.026 0.000 1.116 420 G CA -0.095 45.052 45.100 0.079 0.000 0.767 420 G HN 0.389 nan 8.290 nan 0.000 0.547 421 L N 0.758 121.892 121.223 -0.149 0.000 2.476 421 L HA 0.140 4.122 4.340 -0.597 0.000 0.264 421 L C 2.112 178.919 176.870 -0.104 0.000 1.224 421 L CA -0.165 54.571 54.840 -0.174 0.000 0.821 421 L CB 0.771 42.600 42.059 -0.383 0.000 1.101 421 L HN 0.443 nan 8.230 nan 0.000 0.488 422 E N 0.292 120.446 120.200 -0.076 0.000 2.204 422 E HA -0.218 3.773 4.350 -0.597 0.000 0.195 422 E C 0.336 176.911 176.600 -0.042 0.000 0.990 422 E CA 1.361 57.737 56.400 -0.040 0.000 0.821 422 E CB -0.147 29.542 29.700 -0.018 0.000 0.750 422 E HN 0.789 nan 8.360 nan 0.000 0.477 423 D N 0.941 121.306 120.400 -0.058 0.000 2.427 423 D HA 0.241 4.523 4.640 -0.597 0.000 0.224 423 D C -0.228 176.022 176.300 -0.082 0.000 1.157 423 D CA -0.248 53.718 54.000 -0.057 0.000 0.828 423 D CB 0.545 41.331 40.800 -0.024 0.000 0.974 423 D HN 0.285 nan 8.370 nan 0.000 0.498 424 A N 0.535 123.307 122.820 -0.080 0.000 2.318 424 A HA 0.543 4.505 4.320 -0.597 0.000 0.324 424 A C -0.583 177.019 177.584 0.030 0.000 1.170 424 A CA -0.855 51.147 52.037 -0.058 0.000 0.810 424 A CB 0.885 19.813 19.000 -0.120 0.000 1.198 424 A HN 0.250 nan 8.150 nan 0.000 0.484 425 L N 2.262 123.557 121.223 0.120 0.000 2.455 425 L HA 0.401 4.382 4.340 -0.597 0.000 0.272 425 L C 0.027 177.079 176.870 0.303 0.000 1.174 425 L CA 1.151 56.112 54.840 0.202 0.000 0.869 425 L CB 0.080 42.279 42.059 0.233 0.000 1.130 425 L HN 0.749 nan 8.230 nan 0.000 0.474 426 K N 4.796 125.326 120.400 0.217 0.000 2.509 426 K HA 0.598 4.560 4.320 -0.597 0.000 0.266 426 K C -2.435 174.237 176.600 0.119 0.000 0.987 426 K CA -1.595 54.778 56.287 0.143 0.000 0.868 426 K CB 1.015 33.550 32.500 0.059 0.000 1.421 426 K HN 0.501 nan 8.250 nan 0.000 0.444 427 P HA 0.334 nan 4.420 nan 0.000 0.274 427 P C -1.443 175.721 177.300 -0.226 0.000 1.231 427 P CA -0.546 62.528 63.100 -0.043 0.000 0.790 427 P CB 1.231 32.899 31.700 -0.054 0.000 0.951 428 A N 3.340 125.953 122.820 -0.346 0.000 2.386 428 A HA 0.748 4.709 4.320 -0.597 0.000 0.311 428 A C -2.545 174.755 177.584 -0.473 0.000 1.068 428 A CA -1.628 49.929 52.037 -0.801 0.000 0.743 428 A CB 1.406 20.100 19.000 -0.510 0.000 1.258 428 A HN 0.437 nan 8.150 nan 0.000 0.429 429 P HA 0.241 nan 4.420 nan 0.000 0.293 429 P C -0.553 176.671 177.300 -0.126 0.000 1.304 429 P CA -0.351 62.612 63.100 -0.228 0.000 0.767 429 P CB 0.488 32.080 31.700 -0.180 0.000 1.247 430 E N -0.732 119.440 120.200 -0.047 0.000 2.418 430 E HA 0.187 4.179 4.350 -0.597 0.000 0.261 430 E C 0.182 176.785 176.600 0.006 0.000 1.070 430 E CA 0.099 56.497 56.400 -0.002 0.000 0.931 430 E CB 0.154 29.866 29.700 0.020 0.000 0.954 430 E HN 0.462 nan 8.360 nan 0.000 0.439 431 A N 1.264 124.100 122.820 0.026 0.000 2.567 431 A HA 0.325 4.286 4.320 -0.597 0.000 0.240 431 A C 1.338 178.941 177.584 0.032 0.000 1.053 431 A CA 0.934 52.988 52.037 0.029 0.000 0.755 431 A CB -0.394 18.637 19.000 0.052 0.000 0.978 431 A HN 0.784 nan 8.150 nan 0.000 0.507 432 G N 0.880 109.688 108.800 0.014 0.000 2.241 432 G HA2 -0.206 3.396 3.960 -0.597 0.000 0.244 432 G HA3 -0.206 3.396 3.960 -0.597 0.000 0.244 432 G C 0.312 175.290 174.900 0.130 0.000 0.998 432 G CA 0.444 45.570 45.100 0.043 0.000 0.621 432 G HN 0.871 nan 8.290 nan 0.000 0.519 433 Q N -0.569 119.298 119.800 0.113 0.000 2.260 433 Q HA 0.270 4.252 4.340 -0.597 0.000 0.238 433 Q C 0.175 176.305 176.000 0.218 0.000 0.948 433 Q CA -0.731 55.168 55.803 0.160 0.000 0.895 433 Q CB 0.779 29.573 28.738 0.093 0.000 1.218 433 Q HN 0.454 nan 8.270 nan 0.000 0.470 434 W N 2.974 124.305 121.300 0.053 0.000 2.251 434 W HA 0.071 4.369 4.660 -0.603 0.000 0.327 434 W C -1.033 175.584 176.519 0.164 0.000 1.361 434 W CA -0.094 57.294 57.345 0.073 0.000 1.234 434 W CB 0.401 29.849 29.460 -0.020 0.000 1.212 434 W HN 0.353 nan 8.180 nan 0.000 0.557 435 F N 7.448 127.043 119.950 -0.591 0.000 2.564 435 F HA 0.167 4.333 4.527 -0.602 0.000 0.368 435 F C 0.742 176.279 175.800 -0.438 0.000 1.127 435 F CA -1.520 56.275 58.000 -0.341 0.000 1.170 435 F CB -0.214 38.651 39.000 -0.225 0.000 1.397 435 F HN 0.397 nan 8.300 nan 0.000 0.493 436 N N 2.187 120.926 118.700 0.065 0.000 2.104 436 N HA -0.173 4.209 4.740 -0.597 0.000 0.190 436 N C 1.624 177.197 175.510 0.105 0.000 1.024 436 N CA 1.610 54.736 53.050 0.126 0.000 0.853 436 N CB 0.195 38.865 38.487 0.306 0.000 1.008 436 N HN 0.514 nan 8.380 nan 0.000 0.424 437 E N -0.959 119.312 120.200 0.118 0.000 2.204 437 E HA -0.183 3.808 4.350 -0.597 0.000 0.195 437 E C 1.426 177.828 176.600 -0.331 0.000 0.990 437 E CA 0.615 56.993 56.400 -0.037 0.000 0.821 437 E CB -0.254 29.507 29.700 0.100 0.000 0.750 437 E HN 0.571 nan 8.360 nan 0.000 0.477 438 Y N -0.250 119.544 120.300 -0.843 0.000 2.286 438 Y HA -0.155 4.039 4.550 -0.594 0.000 0.293 438 Y C 2.080 177.697 175.900 -0.472 0.000 1.124 438 Y CA 0.916 58.495 58.100 -0.869 0.000 1.178 438 Y CB -0.187 37.460 38.460 -1.355 0.000 1.010 438 Y HN -0.012 nan 8.280 nan 0.000 0.536 439 F N 0.170 119.897 119.950 -0.371 0.000 2.171 439 F HA -0.203 3.963 4.527 -0.602 0.000 0.300 439 F C 1.817 177.527 175.800 -0.150 0.000 1.090 439 F CA 1.615 59.480 58.000 -0.224 0.000 1.293 439 F CB -0.484 38.442 39.000 -0.123 0.000 1.013 439 F HN 0.003 nan 8.300 nan 0.000 0.486 440 I N 0.114 120.612 120.570 -0.119 0.000 2.315 440 I HA -0.278 3.533 4.170 -0.597 0.000 0.248 440 I C 2.580 178.523 176.117 -0.289 0.000 1.117 440 I CA 1.412 62.612 61.300 -0.167 0.000 1.404 440 I CB -0.646 37.338 38.000 -0.027 0.000 1.071 440 I HN 0.270 nan 8.210 nan 0.000 0.419 441 Q N 1.281 120.844 119.800 -0.395 0.000 2.061 441 Q HA -0.228 3.753 4.340 -0.597 0.000 0.204 441 Q C 2.367 178.060 176.000 -0.511 0.000 0.984 441 Q CA 1.795 57.319 55.803 -0.465 0.000 0.846 441 Q CB -0.107 28.228 28.738 -0.673 0.000 0.902 441 Q HN 0.506 nan 8.270 nan 0.000 0.421 442 L N 0.384 121.180 121.223 -0.711 0.000 2.083 442 L HA -0.211 3.771 4.340 -0.597 0.000 0.209 442 L C 2.517 179.074 176.870 -0.521 0.000 1.083 442 L CA 0.769 55.094 54.840 -0.858 0.000 0.752 442 L CB -0.378 40.715 42.059 -1.610 0.000 0.899 442 L HN 0.321 nan 8.230 nan 0.000 0.433 443 L N -0.580 120.432 121.223 -0.353 0.000 1.994 443 L HA -0.207 3.775 4.340 -0.597 0.000 0.208 443 L C 2.900 179.778 176.870 0.015 0.000 1.071 443 L CA 1.379 56.205 54.840 -0.023 0.000 0.745 443 L CB -0.361 41.585 42.059 -0.187 0.000 0.892 443 L HN 0.202 nan 8.230 nan 0.000 0.431 444 R N -0.079 120.369 120.500 -0.087 0.000 2.127 444 R HA -0.153 3.828 4.340 -0.597 0.000 0.238 444 R C 1.395 177.669 176.300 -0.043 0.000 1.134 444 R CA 1.619 57.685 56.100 -0.055 0.000 0.975 444 R CB -0.370 29.875 30.300 -0.092 0.000 0.865 444 R HN 0.533 nan 8.270 nan 0.000 0.447 445 N N 0.137 118.787 118.700 -0.084 0.000 2.270 445 N HA 0.129 4.511 4.740 -0.597 0.000 0.198 445 N C -0.469 175.041 175.510 0.001 0.000 1.117 445 N CA -0.484 52.525 53.050 -0.069 0.000 0.845 445 N CB 0.657 39.059 38.487 -0.142 0.000 0.980 445 N HN 0.131 nan 8.380 nan 0.000 0.486 446 A N 1.535 124.415 122.820 0.099 0.000 2.565 446 A HA 0.078 4.039 4.320 -0.597 0.000 0.237 446 A C 0.175 177.832 177.584 0.121 0.000 1.053 446 A CA 0.520 52.694 52.037 0.228 0.000 0.755 446 A CB 0.060 19.345 19.000 0.475 0.000 0.980 446 A HN 0.326 nan 8.150 nan 0.000 0.506 447 N N 2.213 120.978 118.700 0.109 0.000 2.599 447 N HA 0.406 4.788 4.740 -0.597 0.000 0.283 447 N C -3.261 172.279 175.510 0.049 0.000 1.160 447 N CA -1.496 51.583 53.050 0.048 0.000 0.869 447 N CB 2.153 40.661 38.487 0.034 0.000 1.448 447 N HN 0.306 nan 8.380 nan 0.000 0.535 448 P HA 0.320 nan 4.420 nan 0.000 0.275 448 P C -2.688 174.530 177.300 -0.136 0.000 1.228 448 P CA -0.994 62.066 63.100 -0.068 0.000 0.786 448 P CB 0.125 31.764 31.700 -0.102 0.000 0.927 449 P HA 0.089 nan 4.420 nan 0.000 0.272 449 P C -1.976 175.239 177.300 -0.141 0.000 1.230 449 P CA -0.255 62.825 63.100 -0.034 0.000 0.788 449 P CB 0.856 32.565 31.700 0.016 0.000 0.949 450 F N 0.000 119.987 119.950 0.062 0.000 2.286 450 F HA 0.000 4.167 4.527 -0.601 0.000 0.279 450 F CA 0.000 58.028 58.000 0.046 0.000 1.383 450 F CB 0.000 39.030 39.000 0.049 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574