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 2qwe_1_A DATA FIRST_RESID 12 DATA SEQUENCE WXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYXX XXXXXXXXXX RDFNNLTKGL cTINSWHIYG KDNAVRIGED DATA SEQUENCE SDVLVTREPY VScDPDEcRF YALSQGTTIR GKHSNGTIHD RSQYRALISW DATA SEQUENCE PLSSPPTVNS RVEcIGWSST ScHDGKTRMS IcISGPNNNA SAVIWYNRRP DATA SEQUENCE VTEINTWARN ILRTQESEcV cHNGVcPVVF TDGSATGPAE TRIYYFKEGK DATA SEQUENCE ILKWEPLAGT AKHIEEcScY GERAEITcTc KDNWQGSNRP VIRIDPVAMT DATA SEQUENCE HTSQYIcSPV LTDNPRPNDP TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW DATA SEQUENCE LGRTISIASR SGYEMLKVPN ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM DATA SEQUENCE DAEGEcYRAc FYVELIRGRP KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG DATA SEQUENCE AKIEYFL 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.573 176.519 0.090 0.000 1.175 12 W CA 0.000 57.398 57.345 0.088 0.000 1.226 12 W CB 0.000 29.483 29.460 0.039 0.000 1.126 83 D N 0.347 120.744 120.400 -0.005 0.000 2.350 83 D HA 0.439 5.081 4.640 0.003 0.000 0.238 83 D C -0.587 175.745 176.300 0.052 0.000 0.989 83 D CA -0.473 53.504 54.000 -0.040 0.000 0.921 83 D CB 1.078 41.905 40.800 0.045 0.000 1.297 83 D HN -0.180 nan 8.370 nan 0.000 0.490 84 F N 1.264 121.296 119.950 0.137 0.000 2.563 84 F HA 0.057 4.586 4.527 0.003 0.000 0.363 84 F C 1.381 177.276 175.800 0.158 0.000 1.123 84 F CA -0.209 57.887 58.000 0.160 0.000 1.307 84 F CB 0.004 39.064 39.000 0.101 0.000 1.115 84 F HN 0.155 nan 8.300 nan 0.000 0.592 85 N N 2.463 121.430 118.700 0.445 0.000 2.530 85 N HA 0.142 4.884 4.740 0.003 0.000 0.273 85 N C -1.167 174.420 175.510 0.129 0.000 1.173 85 N CA -0.157 53.053 53.050 0.267 0.000 0.967 85 N CB 0.313 38.929 38.487 0.215 0.000 1.109 85 N HN 0.416 nan 8.380 nan 0.000 0.453 86 N N 2.635 121.388 118.700 0.088 0.000 2.284 86 N HA 0.280 5.022 4.740 0.003 0.000 0.300 86 N C -0.896 174.781 175.510 0.279 0.000 1.047 86 N CA -0.478 52.615 53.050 0.072 0.000 0.821 86 N CB 1.472 39.958 38.487 -0.003 0.000 1.337 86 N HN 0.456 nan 8.380 nan 0.000 0.482 87 L N 1.803 123.338 121.223 0.520 0.000 2.415 87 L HA 0.114 4.456 4.340 0.003 0.000 0.269 87 L C 1.648 178.700 176.870 0.303 0.000 1.244 87 L CA -0.026 55.065 54.840 0.419 0.000 1.113 87 L CB -0.817 41.412 42.059 0.283 0.000 1.352 87 L HN 0.667 nan 8.230 nan 0.000 0.433 88 T N -2.326 112.357 114.554 0.215 0.000 3.037 88 T HA 0.119 4.471 4.350 0.003 0.000 0.251 88 T C 0.805 175.449 174.700 -0.092 0.000 1.079 88 T CA -0.067 62.072 62.100 0.065 0.000 1.067 88 T CB 0.224 69.120 68.868 0.047 0.000 0.948 88 T HN 0.338 nan 8.240 nan 0.000 0.496 89 K N 0.863 121.049 120.400 -0.356 0.000 2.123 89 K HA 0.655 4.976 4.320 0.003 0.000 0.248 89 K C 0.380 176.766 176.600 -0.356 0.000 0.969 89 K CA -0.985 54.966 56.287 -0.560 0.000 0.882 89 K CB 1.517 33.370 32.500 -1.078 0.000 1.080 89 K HN 0.226 nan 8.250 nan 0.000 0.441 90 G N 0.815 109.493 108.800 -0.202 0.000 2.511 90 G HA2 0.432 4.394 3.960 0.003 0.000 0.316 90 G HA3 0.432 4.394 3.960 0.003 0.000 0.316 90 G C -0.334 174.548 174.900 -0.029 0.000 1.210 90 G CA -0.956 44.121 45.100 -0.038 0.000 0.969 90 G HN 0.374 nan 8.290 nan 0.000 0.492 91 L N -0.356 120.904 121.223 0.062 0.000 2.439 91 L HA 0.168 4.509 4.340 0.003 0.000 0.269 91 L C 0.536 177.380 176.870 -0.043 0.000 1.179 91 L CA -0.694 54.166 54.840 0.033 0.000 0.828 91 L CB 0.450 42.529 42.059 0.033 0.000 1.106 91 L HN 0.369 nan 8.230 nan 0.000 0.467 92 c N 0.809 119.356 118.600 -0.090 0.000 2.649 92 c HA 0.171 4.743 4.570 0.003 0.000 0.377 92 c C 0.982 174.989 174.090 -0.139 0.000 1.321 92 c CA -0.568 55.692 56.329 -0.115 0.000 2.368 92 c CB 0.320 42.744 42.510 -0.142 0.000 2.597 92 c HN 0.702 nan 8.230 nan 0.000 0.678 93 T N 2.676 117.157 114.554 -0.122 0.000 2.870 93 T HA 0.261 4.613 4.350 0.003 0.000 0.300 93 T C -0.046 174.517 174.700 -0.229 0.000 0.989 93 T CA 0.356 62.389 62.100 -0.112 0.000 1.139 93 T CB -0.064 68.761 68.868 -0.071 0.000 0.920 93 T HN 0.368 nan 8.240 nan 0.000 0.537 94 I N 4.123 124.548 120.570 -0.241 0.000 2.287 94 I HA 0.247 4.418 4.170 0.003 0.000 0.290 94 I C 0.997 176.906 176.117 -0.346 0.000 1.069 94 I CA -0.235 60.738 61.300 -0.545 0.000 1.237 94 I CB 0.393 37.875 38.000 -0.863 0.000 1.418 94 I HN 0.714 nan 8.210 nan 0.000 0.481 95 N N 2.898 121.280 118.700 -0.530 0.000 2.322 95 N HA 0.066 4.807 4.740 0.003 0.000 0.181 95 N C -0.033 175.142 175.510 -0.558 0.000 1.088 95 N CA 0.007 52.663 53.050 -0.658 0.000 0.885 95 N CB 0.508 38.191 38.487 -1.340 0.000 1.013 95 N HN 0.706 nan 8.380 nan 0.000 0.472 96 S N -1.260 114.036 115.700 -0.673 0.000 2.683 96 S HA 0.438 4.909 4.470 0.003 0.000 0.269 96 S C -2.286 171.784 174.600 -0.882 0.000 1.165 96 S CA -1.113 56.771 58.200 -0.527 0.000 0.840 96 S CB 0.970 64.100 63.200 -0.117 0.000 1.169 96 S HN 0.170 nan 8.310 nan 0.000 0.490 97 W N 1.856 123.068 121.300 -0.147 0.000 2.739 97 W HA 0.633 5.294 4.660 0.002 0.000 0.331 97 W C 0.165 176.681 176.519 -0.005 0.000 1.049 97 W CA -0.414 56.851 57.345 -0.134 0.000 1.234 97 W CB 1.284 30.724 29.460 -0.033 0.000 1.404 97 W HN 0.881 nan 8.180 nan 0.000 0.477 98 H N 1.208 120.374 119.070 0.160 0.000 2.567 98 H HA 0.586 5.144 4.556 0.002 0.000 0.345 98 H C -0.583 174.811 175.328 0.110 0.000 1.169 98 H CA -1.169 54.966 56.048 0.145 0.000 1.227 98 H CB 1.977 31.787 29.762 0.079 0.000 1.607 98 H HN 0.445 nan 8.280 nan 0.000 0.534 99 I N 2.625 123.337 120.570 0.236 0.000 2.556 99 I HA -0.082 4.090 4.170 0.003 0.000 0.284 99 I C 0.020 176.239 176.117 0.171 0.000 1.114 99 I CA 0.116 61.390 61.300 -0.043 0.000 1.418 99 I CB -0.092 37.758 38.000 -0.250 0.000 1.394 99 I HN 0.639 nan 8.210 nan 0.000 0.552 100 Y N 6.988 127.221 120.300 -0.113 0.000 2.447 100 Y HA 0.579 5.130 4.550 0.002 0.000 0.286 100 Y C 0.849 176.766 175.900 0.028 0.000 1.153 100 Y CA 0.769 58.881 58.100 0.020 0.000 1.241 100 Y CB 0.089 38.553 38.460 0.007 0.000 1.284 100 Y HN 0.514 nan 8.280 nan 0.000 0.520 101 G N 0.402 109.233 108.800 0.052 0.000 2.718 101 G HA2 0.513 4.475 3.960 0.003 0.000 0.295 101 G HA3 0.513 4.475 3.960 0.003 0.000 0.295 101 G C -1.999 172.996 174.900 0.158 0.000 1.421 101 G CA -0.878 44.251 45.100 0.048 0.000 0.902 101 G HN 0.015 nan 8.290 nan 0.000 0.501 102 K N 0.389 120.897 120.400 0.180 0.000 2.575 102 K HA 0.263 4.584 4.320 0.003 0.000 0.255 102 K C -0.739 176.011 176.600 0.249 0.000 0.953 102 K CA -0.559 55.836 56.287 0.180 0.000 0.840 102 K CB 1.755 34.291 32.500 0.060 0.000 1.303 102 K HN 0.560 nan 8.250 nan 0.000 0.438 103 D N 2.573 123.175 120.400 0.338 0.000 2.379 103 D HA -0.022 4.619 4.640 0.003 0.000 0.208 103 D C -0.232 176.179 176.300 0.185 0.000 1.065 103 D CA 0.052 54.232 54.000 0.300 0.000 0.848 103 D CB 0.074 41.173 40.800 0.497 0.000 0.949 103 D HN 0.619 nan 8.370 nan 0.000 0.509 104 N N 0.515 119.312 118.700 0.163 0.000 2.710 104 N HA -0.244 4.497 4.740 0.003 0.000 0.249 104 N C 1.133 176.707 175.510 0.106 0.000 1.059 104 N CA 0.731 53.860 53.050 0.132 0.000 0.720 104 N CB -1.126 37.435 38.487 0.123 0.000 0.983 104 N HN 0.467 nan 8.380 nan 0.000 0.544 105 A N 0.024 122.900 122.820 0.094 0.000 1.892 105 A HA -0.162 4.159 4.320 0.003 0.000 0.218 105 A C 2.223 179.818 177.584 0.019 0.000 1.188 105 A CA 2.140 54.194 52.037 0.027 0.000 0.631 105 A CB -0.423 18.569 19.000 -0.014 0.000 0.822 105 A HN 0.226 nan 8.150 nan 0.000 0.447 106 V N -0.313 119.632 119.914 0.053 0.000 2.358 106 V HA -0.257 3.865 4.120 0.003 0.000 0.246 106 V C 2.584 178.823 176.094 0.241 0.000 1.047 106 V CA 2.181 64.537 62.300 0.092 0.000 1.035 106 V CB -0.899 30.982 31.823 0.097 0.000 0.658 106 V HN 0.508 nan 8.190 nan 0.000 0.452 107 R N -0.092 120.526 120.500 0.198 0.000 2.082 107 R HA -0.116 4.225 4.340 0.003 0.000 0.234 107 R C 2.302 178.676 176.300 0.123 0.000 1.136 107 R CA 2.024 58.238 56.100 0.190 0.000 0.935 107 R CB -0.493 29.895 30.300 0.148 0.000 0.842 107 R HN 0.413 nan 8.270 nan 0.000 0.430 108 I N -0.136 120.484 120.570 0.082 0.000 2.286 108 I HA -0.180 3.991 4.170 0.003 0.000 0.248 108 I C 2.383 178.510 176.117 0.017 0.000 1.115 108 I CA 1.455 62.778 61.300 0.037 0.000 1.392 108 I CB -0.539 37.476 38.000 0.026 0.000 1.065 108 I HN 0.365 nan 8.210 nan 0.000 0.418 109 G N -0.053 108.765 108.800 0.030 0.000 2.559 109 G HA2 -0.225 3.737 3.960 0.003 0.000 0.216 109 G HA3 -0.225 3.737 3.960 0.003 0.000 0.216 109 G C 1.532 176.468 174.900 0.060 0.000 1.126 109 G CA 0.192 45.296 45.100 0.007 0.000 0.778 109 G HN 0.332 nan 8.290 nan 0.000 0.543 110 E N 0.772 121.007 120.200 0.058 0.000 2.268 110 E HA -0.131 4.221 4.350 0.003 0.000 0.195 110 E C 0.266 176.760 176.600 -0.176 0.000 0.995 110 E CA 0.986 57.253 56.400 -0.222 0.000 0.836 110 E CB 0.079 29.498 29.700 -0.468 0.000 0.763 110 E HN 0.412 nan 8.360 nan 0.000 0.491 111 D N -0.244 120.100 120.400 -0.093 0.000 3.078 111 D HA 0.116 4.758 4.640 0.003 0.000 0.363 111 D C -1.524 174.751 176.300 -0.041 0.000 1.391 111 D CA -0.051 53.902 54.000 -0.078 0.000 0.754 111 D CB 0.143 40.885 40.800 -0.097 0.000 1.238 111 D HN 0.048 nan 8.370 nan 0.000 0.500 112 S N -1.144 114.536 115.700 -0.033 0.000 2.595 112 S HA 0.302 4.774 4.470 0.003 0.000 0.270 112 S C -1.228 173.345 174.600 -0.045 0.000 1.145 112 S CA -1.056 57.133 58.200 -0.018 0.000 0.825 112 S CB 0.997 64.192 63.200 -0.010 0.000 1.107 112 S HN -0.121 nan 8.310 nan 0.000 0.461 113 D N 1.611 121.984 120.400 -0.046 0.000 2.671 113 D HA 0.321 4.962 4.640 0.003 0.000 0.228 113 D C -0.255 175.898 176.300 -0.245 0.000 1.102 113 D CA 0.204 54.115 54.000 -0.148 0.000 1.044 113 D CB -0.111 40.576 40.800 -0.188 0.000 1.113 113 D HN 0.394 nan 8.370 nan 0.000 0.480 114 V N 1.820 121.612 119.914 -0.204 0.000 2.439 114 V HA 0.211 4.332 4.120 0.003 0.000 0.282 114 V C 0.801 176.730 176.094 -0.275 0.000 1.039 114 V CA -0.858 61.290 62.300 -0.254 0.000 0.913 114 V CB 1.621 33.320 31.823 -0.206 0.000 0.983 114 V HN 0.221 nan 8.190 nan 0.000 0.460 115 L N 4.519 125.546 121.223 -0.326 0.000 2.439 115 L HA 0.286 4.627 4.340 0.003 0.000 0.269 115 L C 0.050 176.758 176.870 -0.271 0.000 1.179 115 L CA -0.247 54.421 54.840 -0.286 0.000 0.828 115 L CB 1.016 42.894 42.059 -0.301 0.000 1.106 115 L HN 0.349 nan 8.230 nan 0.000 0.467 116 V N 2.114 121.899 119.914 -0.215 0.000 2.555 116 V HA 0.299 4.420 4.120 0.003 0.000 0.286 116 V C 0.580 176.591 176.094 -0.138 0.000 1.044 116 V CA 0.019 62.203 62.300 -0.193 0.000 1.026 116 V CB 1.095 32.835 31.823 -0.138 0.000 0.981 116 V HN 1.024 nan 8.190 nan 0.000 0.480 117 T N 3.567 118.050 114.554 -0.119 0.000 2.716 117 T HA 0.827 5.178 4.350 0.003 0.000 0.286 117 T C -0.600 174.084 174.700 -0.028 0.000 1.052 117 T CA -1.009 61.052 62.100 -0.065 0.000 1.024 117 T CB 2.538 71.359 68.868 -0.079 0.000 1.349 117 T HN 0.584 nan 8.240 nan 0.000 0.525 118 R N -0.709 119.790 120.500 -0.001 0.000 2.829 118 R HA 0.350 4.692 4.340 0.003 0.000 0.283 118 R C -1.415 174.894 176.300 0.015 0.000 1.013 118 R CA -0.712 55.376 56.100 -0.020 0.000 0.848 118 R CB 0.974 31.236 30.300 -0.063 0.000 1.291 118 R HN 0.916 nan 8.270 nan 0.000 0.496 119 E N -0.258 119.927 120.200 -0.025 0.000 2.271 119 E HA -0.153 4.199 4.350 0.003 0.000 0.223 119 E C -2.495 174.228 176.600 0.205 0.000 1.223 119 E CA 0.735 57.204 56.400 0.115 0.000 0.704 119 E CB -1.113 28.681 29.700 0.156 0.000 1.194 119 E HN 0.277 nan 8.360 nan 0.000 0.375 120 P HA 0.368 nan 4.420 nan 0.000 0.279 120 P C -0.522 176.598 177.300 -0.300 0.000 1.276 120 P CA -0.214 62.851 63.100 -0.058 0.000 0.801 120 P CB 0.751 32.381 31.700 -0.117 0.000 1.127 121 Y N -3.586 116.251 120.300 -0.772 0.000 2.895 121 Y HA 0.636 5.187 4.550 0.002 0.000 0.339 121 Y C -1.822 173.610 175.900 -0.780 0.000 1.363 121 Y CA -1.293 56.057 58.100 -1.250 0.000 1.085 121 Y CB 0.029 38.106 38.460 -0.638 0.000 1.500 121 Y HN 0.136 nan 8.280 nan 0.000 0.442 122 V N 0.811 120.412 119.914 -0.522 0.000 2.876 122 V HA 0.840 4.962 4.120 0.003 0.000 0.312 122 V C -0.772 175.082 176.094 -0.400 0.000 1.085 122 V CA -0.429 61.521 62.300 -0.585 0.000 0.945 122 V CB 1.608 32.701 31.823 -1.218 0.000 1.017 122 V HN 0.899 nan 8.190 nan 0.000 0.428 123 S N 1.394 116.984 115.700 -0.184 0.000 2.543 123 S HA 0.592 5.064 4.470 0.003 0.000 0.273 123 S C -1.059 173.622 174.600 0.135 0.000 1.152 123 S CA -0.370 57.806 58.200 -0.040 0.000 0.910 123 S CB 1.307 64.284 63.200 -0.372 0.000 1.105 123 S HN 0.855 nan 8.310 nan 0.000 0.465 124 c N 3.104 121.849 118.600 0.241 0.000 2.391 124 c HA 0.770 5.341 4.570 0.003 0.000 0.339 124 c C -0.021 174.074 174.090 0.008 0.000 1.205 124 c CA -0.615 55.843 56.329 0.215 0.000 1.937 124 c CB 0.831 43.580 42.510 0.397 0.000 2.341 124 c HN 0.879 nan 8.230 nan 0.000 0.516 125 D N 1.194 121.434 120.400 -0.267 0.000 2.442 125 D HA 0.386 5.028 4.640 0.003 0.000 0.254 125 D C -1.822 173.852 176.300 -1.044 0.000 1.069 125 D CA -1.642 51.877 54.000 -0.801 0.000 1.017 125 D CB 0.727 41.254 40.800 -0.456 0.000 1.172 125 D HN 0.141 nan 8.370 nan 0.000 0.561 126 P HA -0.034 nan 4.420 nan 0.000 0.223 126 P C 0.194 177.267 177.300 -0.378 0.000 1.151 126 P CA 1.016 63.466 63.100 -1.083 0.000 0.787 126 P CB 0.258 31.365 31.700 -0.988 0.000 0.788 127 D N -2.336 117.870 120.400 -0.322 0.000 2.469 127 D HA 0.096 4.737 4.640 0.003 0.000 0.213 127 D C 0.218 176.453 176.300 -0.108 0.000 1.135 127 D CA 0.102 54.010 54.000 -0.154 0.000 0.834 127 D CB 0.461 41.180 40.800 -0.135 0.000 1.009 127 D HN 0.162 nan 8.370 nan 0.000 0.507 128 E N -0.677 119.450 120.200 -0.122 0.000 2.388 128 E HA 0.383 4.734 4.350 0.003 0.000 0.282 128 E C -1.874 174.700 176.600 -0.042 0.000 1.026 128 E CA -0.752 55.602 56.400 -0.078 0.000 0.820 128 E CB 1.793 31.432 29.700 -0.101 0.000 1.226 128 E HN 0.030 nan 8.360 nan 0.000 0.432 129 c N 2.646 121.241 118.600 -0.008 0.000 2.417 129 c HA 0.705 5.276 4.570 0.003 0.000 0.324 129 c C -0.228 173.813 174.090 -0.082 0.000 1.240 129 c CA -0.519 55.841 56.329 0.051 0.000 1.632 129 c CB 0.594 43.237 42.510 0.222 0.000 2.241 129 c HN 0.640 nan 8.230 nan 0.000 0.499 130 R N 1.195 121.651 120.500 -0.073 0.000 2.837 130 R HA 0.655 4.996 4.340 0.003 0.000 0.271 130 R C -1.325 174.822 176.300 -0.255 0.000 0.993 130 R CA -0.647 55.283 56.100 -0.283 0.000 0.931 130 R CB 1.378 31.457 30.300 -0.368 0.000 1.206 130 R HN 0.440 nan 8.270 nan 0.000 0.474 131 F N 1.193 120.598 119.950 -0.907 0.000 2.375 131 F HA 0.399 4.928 4.527 0.003 0.000 0.333 131 F C -0.096 174.725 175.800 -1.632 0.000 1.104 131 F CA -0.796 56.483 58.000 -1.201 0.000 1.149 131 F CB 0.578 38.671 39.000 -1.512 0.000 1.190 131 F HN 0.303 nan 8.300 nan 0.000 0.533 132 Y N 0.160 119.784 120.300 -1.126 0.000 2.545 132 Y HA 0.746 5.297 4.550 0.002 0.000 0.348 132 Y C -0.110 175.422 175.900 -0.613 0.000 1.002 132 Y CA -1.146 56.384 58.100 -0.951 0.000 1.039 132 Y CB 2.064 39.682 38.460 -1.404 0.000 1.271 132 Y HN 0.702 nan 8.280 nan 0.000 0.467 133 A N 1.017 123.827 122.820 -0.017 0.000 2.522 133 A HA 0.628 4.949 4.320 0.003 0.000 0.291 133 A C -2.379 175.291 177.584 0.143 0.000 1.039 133 A CA -0.893 51.225 52.037 0.136 0.000 0.643 133 A CB 0.802 19.985 19.000 0.305 0.000 1.310 133 A HN 0.635 nan 8.150 nan 0.000 0.436 134 L N 2.061 123.360 121.223 0.126 0.000 2.259 134 L HA 0.456 4.797 4.340 0.003 0.000 0.288 134 L C 0.940 177.843 176.870 0.055 0.000 1.051 134 L CA -0.356 54.545 54.840 0.101 0.000 0.824 134 L CB 1.310 43.446 42.059 0.129 0.000 1.206 134 L HN 0.778 nan 8.230 nan 0.000 0.429 135 S N 2.024 117.738 115.700 0.023 0.000 2.584 135 S HA 0.080 4.552 4.470 0.003 0.000 0.270 135 S C 0.751 175.360 174.600 0.016 0.000 1.346 135 S CA -0.218 57.968 58.200 -0.023 0.000 1.018 135 S CB 0.877 64.044 63.200 -0.054 0.000 0.899 135 S HN 0.629 nan 8.310 nan 0.000 0.542 136 Q N 1.363 121.165 119.800 0.003 0.000 2.219 136 Q HA 0.198 4.539 4.340 0.003 0.000 0.209 136 Q C 1.012 177.054 176.000 0.070 0.000 0.854 136 Q CA 0.576 56.413 55.803 0.056 0.000 0.960 136 Q CB 0.541 29.308 28.738 0.048 0.000 1.116 136 Q HN 1.162 nan 8.270 nan 0.000 0.500 137 G N 1.991 110.802 108.800 0.019 0.000 2.295 137 G HA2 -0.254 3.708 3.960 0.003 0.000 0.287 137 G HA3 -0.254 3.708 3.960 0.003 0.000 0.287 137 G C 0.047 174.910 174.900 -0.062 0.000 1.055 137 G CA 1.082 46.181 45.100 -0.001 0.000 0.922 137 G HN 0.358 nan 8.290 nan 0.000 0.503 138 T N -1.467 113.044 114.554 -0.073 0.000 2.827 138 T HA 0.673 5.025 4.350 0.003 0.000 0.328 138 T C 0.293 174.932 174.700 -0.102 0.000 1.598 138 T CA 0.855 62.913 62.100 -0.071 0.000 1.043 138 T CB 0.973 69.842 68.868 0.002 0.000 1.447 138 T HN 1.327 nan 8.240 nan 0.000 0.491 139 T N 1.290 115.783 114.554 -0.101 0.000 2.874 139 T HA 0.525 4.877 4.350 0.003 0.000 0.281 139 T C 1.906 176.509 174.700 -0.161 0.000 0.994 139 T CA -0.726 61.287 62.100 -0.145 0.000 1.015 139 T CB 0.444 69.238 68.868 -0.124 0.000 1.028 139 T HN 0.545 nan 8.240 nan 0.000 0.523 140 I N 0.068 120.493 120.570 -0.242 0.000 2.252 140 I HA -0.093 4.078 4.170 0.003 0.000 0.245 140 I C 2.792 178.753 176.117 -0.261 0.000 1.102 140 I CA 0.884 61.928 61.300 -0.428 0.000 1.385 140 I CB -0.330 37.319 38.000 -0.584 0.000 1.064 140 I HN 0.474 nan 8.210 nan 0.000 0.414 141 R N 1.385 121.840 120.500 -0.073 0.000 2.236 141 R HA 0.115 4.456 4.340 0.003 0.000 0.208 141 R C 0.973 177.294 176.300 0.034 0.000 1.036 141 R CA 0.202 56.329 56.100 0.046 0.000 1.001 141 R CB -0.844 29.483 30.300 0.046 0.000 0.896 141 R HN 0.317 nan 8.270 nan 0.000 0.464 142 G N 0.729 109.528 108.800 -0.001 0.000 2.491 142 G HA2 -0.024 3.937 3.960 0.003 0.000 0.242 142 G HA3 -0.024 3.937 3.960 0.003 0.000 0.242 142 G C 0.536 175.449 174.900 0.022 0.000 1.266 142 G CA -0.401 44.711 45.100 0.020 0.000 0.844 142 G HN 0.114 nan 8.290 nan 0.000 0.571 143 K N 0.218 120.599 120.400 -0.032 0.000 2.209 143 K HA -0.103 4.218 4.320 0.003 0.000 0.204 143 K C 1.618 178.121 176.600 -0.162 0.000 1.048 143 K CA 0.955 57.174 56.287 -0.113 0.000 0.940 143 K CB -0.035 32.341 32.500 -0.207 0.000 0.729 143 K HN 0.592 nan 8.250 nan 0.000 0.451 144 H N 0.046 119.100 119.070 -0.027 0.000 2.563 144 H HA -0.001 4.556 4.556 0.003 0.000 0.272 144 H C 2.030 177.359 175.328 0.002 0.000 1.005 144 H CA 1.088 57.114 56.048 -0.037 0.000 1.171 144 H CB 0.119 29.833 29.762 -0.080 0.000 1.351 144 H HN 0.261 nan 8.280 nan 0.000 0.602 145 S N 0.371 116.136 115.700 0.108 0.000 2.481 145 S HA -0.119 4.352 4.470 0.003 0.000 0.231 145 S C 1.102 175.827 174.600 0.208 0.000 0.996 145 S CA -0.097 58.182 58.200 0.131 0.000 0.942 145 S CB -0.241 63.010 63.200 0.085 0.000 0.768 145 S HN 0.196 nan 8.310 nan 0.000 0.520 146 N N 2.019 120.811 118.700 0.153 0.000 2.452 146 N HA 0.340 5.081 4.740 0.003 0.000 0.266 146 N C 1.024 176.602 175.510 0.113 0.000 1.209 146 N CA 1.290 54.424 53.050 0.140 0.000 0.929 146 N CB 0.149 38.604 38.487 -0.053 0.000 1.063 146 N HN 0.518 nan 8.380 nan 0.000 0.472 147 G N 2.054 110.936 108.800 0.137 0.000 2.179 147 G HA2 -0.289 3.673 3.960 0.003 0.000 0.220 147 G HA3 -0.289 3.673 3.960 0.003 0.000 0.220 147 G C 0.783 175.665 174.900 -0.030 0.000 0.990 147 G CA 0.505 45.634 45.100 0.049 0.000 0.646 147 G HN 0.757 nan 8.290 nan 0.000 0.517 148 T N -0.710 113.877 114.554 0.055 0.000 3.228 148 T HA 0.228 4.580 4.350 0.003 0.000 0.261 148 T C 2.135 176.822 174.700 -0.022 0.000 1.171 148 T CA 0.983 63.115 62.100 0.053 0.000 1.056 148 T CB 0.047 68.973 68.868 0.097 0.000 0.938 148 T HN 0.641 nan 8.240 nan 0.000 0.539 149 I N 0.612 121.092 120.570 -0.149 0.000 2.493 149 I HA -0.072 4.099 4.170 0.003 0.000 0.254 149 I C 0.534 176.566 176.117 -0.142 0.000 1.160 149 I CA 0.516 61.712 61.300 -0.172 0.000 1.445 149 I CB -0.147 37.714 38.000 -0.232 0.000 1.086 149 I HN 0.281 nan 8.210 nan 0.000 0.433 150 H N 1.922 121.003 119.070 0.018 0.000 2.897 150 H HA -0.018 4.539 4.556 0.002 0.000 0.347 150 H C 0.617 175.931 175.328 -0.023 0.000 1.068 150 H CA 0.259 56.302 56.048 -0.008 0.000 1.426 150 H CB 0.562 30.325 29.762 0.002 0.000 1.410 150 H HN 0.279 nan 8.280 nan 0.000 0.597 151 D N 2.211 122.656 120.400 0.075 0.000 2.183 151 D HA -0.024 4.618 4.640 0.003 0.000 0.205 151 D C 0.183 176.442 176.300 -0.068 0.000 0.962 151 D CA 1.079 55.072 54.000 -0.012 0.000 0.849 151 D CB 0.653 41.416 40.800 -0.062 0.000 0.978 151 D HN 0.434 nan 8.370 nan 0.000 0.488 152 R N 0.228 120.613 120.500 -0.192 0.000 2.502 152 R HA 0.400 4.741 4.340 0.003 0.000 0.298 152 R C -0.679 175.503 176.300 -0.196 0.000 1.018 152 R CA -0.350 55.527 56.100 -0.372 0.000 0.899 152 R CB 2.199 31.790 30.300 -1.182 0.000 1.181 152 R HN -0.044 nan 8.270 nan 0.000 0.444 153 S N 1.167 116.853 115.700 -0.024 0.000 2.685 153 S HA 0.215 4.686 4.470 0.003 0.000 0.282 153 S C 0.209 174.698 174.600 -0.185 0.000 1.159 153 S CA -0.971 57.153 58.200 -0.128 0.000 0.833 153 S CB 1.974 65.122 63.200 -0.085 0.000 1.151 153 S HN 0.491 nan 8.310 nan 0.000 0.485 154 Q N -0.467 118.991 119.800 -0.570 0.000 2.482 154 Q HA 0.214 4.555 4.340 0.003 0.000 0.209 154 Q C -0.123 175.564 176.000 -0.523 0.000 0.961 154 Q CA 0.904 56.413 55.803 -0.490 0.000 0.945 154 Q CB -0.467 27.993 28.738 -0.462 0.000 1.012 154 Q HN 0.762 nan 8.270 nan 0.000 0.515 155 Y N -0.575 119.764 120.300 0.065 0.000 2.468 155 Y HA 0.273 4.825 4.550 0.002 0.000 0.268 155 Y C 0.307 176.225 175.900 0.030 0.000 1.177 155 Y CA -0.467 57.649 58.100 0.027 0.000 1.265 155 Y CB 0.109 38.570 38.460 0.002 0.000 1.103 155 Y HN -0.108 nan 8.280 nan 0.000 0.522 156 R N 1.058 121.609 120.500 0.086 0.000 2.532 156 R HA 0.810 5.152 4.340 0.003 0.000 0.272 156 R C -0.519 175.810 176.300 0.049 0.000 1.032 156 R CA -0.523 55.631 56.100 0.091 0.000 1.089 156 R CB 1.298 31.683 30.300 0.140 0.000 1.098 156 R HN 0.130 nan 8.270 nan 0.000 0.526 157 A N 1.533 124.372 122.820 0.031 0.000 2.605 157 A HA 0.337 4.658 4.320 0.003 0.000 0.294 157 A C -1.689 175.893 177.584 -0.003 0.000 1.062 157 A CA -0.781 51.249 52.037 -0.011 0.000 0.682 157 A CB 1.356 20.334 19.000 -0.038 0.000 1.278 157 A HN 0.538 nan 8.150 nan 0.000 0.410 158 L N 2.862 124.070 121.223 -0.024 0.000 2.360 158 L HA 0.715 5.057 4.340 0.003 0.000 0.276 158 L C -0.259 176.597 176.870 -0.023 0.000 1.121 158 L CA 0.195 55.043 54.840 0.013 0.000 0.845 158 L CB -0.013 42.062 42.059 0.027 0.000 1.143 158 L HN 0.594 nan 8.230 nan 0.000 0.452 159 I N 1.913 122.493 120.570 0.016 0.000 2.892 159 I HA 0.874 5.045 4.170 0.003 0.000 0.306 159 I C -0.429 175.657 176.117 -0.051 0.000 1.078 159 I CA -0.611 60.689 61.300 -0.000 0.000 1.032 159 I CB 2.217 40.242 38.000 0.041 0.000 1.229 159 I HN 0.652 nan 8.210 nan 0.000 0.435 160 S N 2.395 117.979 115.700 -0.193 0.000 2.599 160 S HA 0.890 5.361 4.470 0.003 0.000 0.287 160 S C -1.361 173.156 174.600 -0.139 0.000 1.105 160 S CA -0.580 57.248 58.200 -0.620 0.000 0.899 160 S CB 1.584 64.032 63.200 -1.253 0.000 1.100 160 S HN 1.076 nan 8.310 nan 0.000 0.482 161 W N -1.295 119.775 121.300 -0.384 0.000 3.066 161 W HA 0.703 5.365 4.660 0.003 0.000 0.330 161 W C -3.665 172.696 176.519 -0.263 0.000 1.253 161 W CA -2.154 55.038 57.345 -0.256 0.000 1.187 161 W CB -0.336 29.013 29.460 -0.184 0.000 1.434 161 W HN 0.502 nan 8.180 nan 0.000 0.572 162 P HA 0.013 nan 4.420 nan 0.000 0.266 162 P C -0.079 176.942 177.300 -0.465 0.000 1.195 162 P CA 0.056 63.005 63.100 -0.251 0.000 0.768 162 P CB 0.477 32.102 31.700 -0.125 0.000 0.838 163 L N 3.725 124.587 121.223 -0.601 0.000 2.640 163 L HA -0.131 4.210 4.340 0.003 0.000 0.280 163 L C 0.753 177.097 176.870 -0.876 0.000 1.229 163 L CA 1.524 55.775 54.840 -0.983 0.000 0.919 163 L CB -0.824 40.838 42.059 -0.661 0.000 1.168 163 L HN 0.545 nan 8.230 nan 0.000 0.496 164 S N 1.115 116.009 115.700 -1.343 0.000 2.929 164 S HA -0.206 4.265 4.470 0.003 0.000 0.271 164 S C 0.692 175.233 174.600 -0.098 0.000 1.295 164 S CA 1.205 59.116 58.200 -0.481 0.000 1.277 164 S CB -1.311 61.712 63.200 -0.295 0.000 1.557 164 S HN 0.788 nan 8.310 nan 0.000 0.666 165 S N 2.350 118.020 115.700 -0.050 0.000 2.652 165 S HA 0.540 5.012 4.470 0.003 0.000 0.270 165 S C -2.059 172.717 174.600 0.293 0.000 1.243 165 S CA -0.980 57.289 58.200 0.115 0.000 0.999 165 S CB 0.972 64.243 63.200 0.118 0.000 0.973 165 S HN 0.281 nan 8.310 nan 0.000 0.544 166 P HA 0.289 nan 4.420 nan 0.000 0.279 166 P C -2.881 174.062 177.300 -0.594 0.000 1.252 166 P CA -2.238 60.810 63.100 -0.087 0.000 0.811 166 P CB -0.106 31.536 31.700 -0.096 0.000 1.035 167 P HA 0.047 nan 4.420 nan 0.000 0.268 167 P C 0.118 176.981 177.300 -0.728 0.000 1.485 167 P CA 0.400 62.553 63.100 -1.578 0.000 1.102 167 P CB -0.545 29.918 31.700 -2.063 0.000 1.501 168 T N -1.127 113.129 114.554 -0.497 0.000 2.927 168 T HA 0.195 4.546 4.350 0.003 0.000 0.281 168 T C 1.134 175.585 174.700 -0.415 0.000 0.998 168 T CA -0.725 61.144 62.100 -0.385 0.000 1.019 168 T CB 0.659 69.374 68.868 -0.253 0.000 1.061 168 T HN -0.039 nan 8.240 nan 0.000 0.518 169 V N 2.851 122.414 119.914 -0.585 0.000 3.456 169 V HA -0.131 3.990 4.120 0.003 0.000 0.271 169 V C 2.190 177.992 176.094 -0.486 0.000 1.242 169 V CA 1.347 63.278 62.300 -0.616 0.000 1.209 169 V CB -2.813 28.490 31.823 -0.866 0.000 0.961 169 V HN 1.071 nan 8.190 nan 0.000 0.521 170 N N -0.368 118.340 118.700 0.012 0.000 2.645 170 N HA -0.229 4.513 4.740 0.003 0.000 0.214 170 N C 0.445 175.956 175.510 0.002 0.000 1.045 170 N CA 0.772 53.830 53.050 0.014 0.000 0.967 170 N CB -0.284 38.217 38.487 0.023 0.000 0.968 170 N HN 0.502 nan 8.380 nan 0.000 0.470 171 S N 0.324 115.990 115.700 -0.056 0.000 2.499 171 S HA 0.180 4.651 4.470 0.003 0.000 0.279 171 S C -0.105 174.473 174.600 -0.037 0.000 1.219 171 S CA -0.877 57.303 58.200 -0.032 0.000 1.062 171 S CB 1.573 64.692 63.200 -0.135 0.000 0.978 171 S HN 0.288 nan 8.310 nan 0.000 0.489 172 R N 3.107 123.587 120.500 -0.033 0.000 2.255 172 R HA 0.388 4.729 4.340 0.003 0.000 0.326 172 R C -1.203 175.039 176.300 -0.096 0.000 0.986 172 R CA -0.438 55.619 56.100 -0.071 0.000 0.847 172 R CB 0.591 30.837 30.300 -0.089 0.000 1.111 172 R HN 0.454 nan 8.270 nan 0.000 0.452 173 V N 5.525 125.376 119.914 -0.106 0.000 2.470 173 V HA 0.037 4.159 4.120 0.003 0.000 0.276 173 V C 1.033 176.999 176.094 -0.214 0.000 1.040 173 V CA -0.001 62.215 62.300 -0.139 0.000 1.008 173 V CB 1.373 33.118 31.823 -0.130 0.000 0.990 173 V HN 0.838 nan 8.190 nan 0.000 0.477 174 E N 2.753 122.812 120.200 -0.235 0.000 2.140 174 E HA 0.084 4.436 4.350 0.003 0.000 0.191 174 E C 0.481 176.673 176.600 -0.679 0.000 0.973 174 E CA 0.954 57.157 56.400 -0.328 0.000 0.829 174 E CB 0.402 30.010 29.700 -0.153 0.000 0.781 174 E HN 0.924 nan 8.360 nan 0.000 0.466 175 c N -0.962 117.311 118.600 -0.545 0.000 3.253 175 c HA 0.503 5.075 4.570 0.003 0.000 0.342 175 c C -0.931 173.002 174.090 -0.262 0.000 1.306 175 c CA -1.400 54.547 56.329 -0.637 0.000 1.207 175 c CB 0.520 42.568 42.510 -0.770 0.000 1.479 175 c HN 0.014 nan 8.230 nan 0.000 0.469 176 I N 2.463 122.946 120.570 -0.145 0.000 2.353 176 I HA 0.791 4.962 4.170 0.003 0.000 0.293 176 I C 0.872 176.930 176.117 -0.097 0.000 0.992 176 I CA 1.180 62.436 61.300 -0.074 0.000 1.268 176 I CB 0.484 38.473 38.000 -0.019 0.000 1.387 176 I HN 1.478 nan 8.210 nan 0.000 0.478 177 G N 6.499 115.236 108.800 -0.105 0.000 2.337 177 G HA2 0.113 4.075 3.960 0.003 0.000 0.298 177 G HA3 0.113 4.075 3.960 0.003 0.000 0.298 177 G C -0.965 173.886 174.900 -0.081 0.000 1.335 177 G CA -0.603 44.356 45.100 -0.236 0.000 0.875 177 G HN 0.638 nan 8.290 nan 0.000 0.579 178 W N -0.091 121.216 121.300 0.012 0.000 2.653 178 W HA 0.631 5.293 4.660 0.003 0.000 0.391 178 W C 0.034 176.577 176.519 0.039 0.000 0.962 178 W CA 0.018 57.374 57.345 0.019 0.000 1.900 178 W CB 0.367 29.828 29.460 0.003 0.000 1.176 178 W HN 1.000 nan 8.180 nan 0.000 0.582 179 S N 1.801 117.611 115.700 0.183 0.000 2.563 179 S HA 0.523 4.995 4.470 0.003 0.000 0.279 179 S C -0.746 173.873 174.600 0.031 0.000 1.155 179 S CA 0.080 58.388 58.200 0.180 0.000 0.928 179 S CB 1.242 64.600 63.200 0.262 0.000 1.107 179 S HN 0.291 nan 8.310 nan 0.000 0.462 180 S N 2.362 118.093 115.700 0.051 0.000 2.656 180 S HA 0.897 5.368 4.470 0.003 0.000 0.273 180 S C -0.739 173.821 174.600 -0.067 0.000 1.168 180 S CA -0.393 57.815 58.200 0.014 0.000 0.817 180 S CB 1.624 64.884 63.200 0.100 0.000 1.146 180 S HN 1.065 nan 8.310 nan 0.000 0.475 181 T N -0.237 114.271 114.554 -0.077 0.000 2.802 181 T HA 0.766 5.118 4.350 0.003 0.000 0.311 181 T C -1.747 172.924 174.700 -0.048 0.000 1.405 181 T CA -0.061 61.929 62.100 -0.183 0.000 1.016 181 T CB 1.497 70.216 68.868 -0.248 0.000 1.352 181 T HN 1.411 nan 8.240 nan 0.000 0.498 182 S N 0.240 115.905 115.700 -0.059 0.000 2.558 182 S HA 0.722 5.194 4.470 0.003 0.000 0.277 182 S C -1.559 173.025 174.600 -0.025 0.000 1.143 182 S CA -0.238 57.951 58.200 -0.018 0.000 0.865 182 S CB 0.267 63.448 63.200 -0.032 0.000 1.102 182 S HN 1.542 nan 8.310 nan 0.000 0.454 183 c N 2.659 121.283 118.600 0.040 0.000 3.302 183 c HA 0.650 5.221 4.570 0.003 0.000 0.347 183 c C -1.153 173.058 174.090 0.201 0.000 1.218 183 c CA -0.879 55.525 56.329 0.124 0.000 1.234 183 c CB 0.769 43.359 42.510 0.133 0.000 1.551 183 c HN 1.004 nan 8.230 nan 0.000 0.501 184 H N 1.690 120.882 119.070 0.203 0.000 2.489 184 H HA 0.357 4.914 4.556 0.002 0.000 0.322 184 H C -0.012 175.552 175.328 0.394 0.000 1.091 184 H CA 0.689 56.853 56.048 0.193 0.000 1.291 184 H CB 1.956 31.690 29.762 -0.048 0.000 1.436 184 H HN 0.954 nan 8.280 nan 0.000 0.480 185 D N 2.089 122.710 120.400 0.369 0.000 2.340 185 D HA 0.126 4.768 4.640 0.003 0.000 0.217 185 D C 1.432 178.165 176.300 0.723 0.000 1.081 185 D CA 0.561 54.872 54.000 0.518 0.000 0.842 185 D CB 0.485 41.541 40.800 0.427 0.000 0.934 185 D HN 0.857 nan 8.370 nan 0.000 0.511 186 G N 0.408 109.749 108.800 0.901 0.000 2.313 186 G HA2 -0.311 3.651 3.960 0.003 0.000 0.215 186 G HA3 -0.311 3.651 3.960 0.003 0.000 0.215 186 G C 1.212 176.392 174.900 0.466 0.000 1.023 186 G CA 0.216 45.777 45.100 0.769 0.000 0.626 186 G HN 0.382 nan 8.290 nan 0.000 0.503 187 K N -0.586 119.996 120.400 0.303 0.000 2.172 187 K HA 0.385 4.707 4.320 0.003 0.000 0.203 187 K C 0.976 177.552 176.600 -0.041 0.000 1.040 187 K CA 1.318 57.657 56.287 0.086 0.000 0.974 187 K CB 0.456 32.919 32.500 -0.062 0.000 0.857 187 K HN 0.313 nan 8.250 nan 0.000 0.464 188 T N -0.646 113.680 114.554 -0.380 0.000 2.731 188 T HA 0.311 4.663 4.350 0.003 0.000 0.300 188 T C -1.793 172.348 174.700 -0.931 0.000 1.283 188 T CA -0.801 60.872 62.100 -0.711 0.000 1.005 188 T CB 1.725 70.257 68.868 -0.559 0.000 1.420 188 T HN 0.091 nan 8.240 nan 0.000 0.503 189 R N 1.584 121.719 120.500 -0.608 0.000 2.540 189 R HA 0.713 5.055 4.340 0.003 0.000 0.287 189 R C -0.627 175.633 176.300 -0.067 0.000 0.980 189 R CA -0.678 55.269 56.100 -0.254 0.000 0.966 189 R CB 1.242 31.516 30.300 -0.043 0.000 1.106 189 R HN 0.698 nan 8.270 nan 0.000 0.480 190 M N 2.831 122.500 119.600 0.115 0.000 2.294 190 M HA 0.359 4.841 4.480 0.003 0.000 0.335 190 M C -1.489 174.871 176.300 0.100 0.000 1.079 190 M CA -0.223 55.198 55.300 0.201 0.000 0.982 190 M CB 1.952 34.679 32.600 0.211 0.000 1.651 190 M HN 0.598 nan 8.290 nan 0.000 0.437 191 S N 5.406 121.176 115.700 0.117 0.000 2.526 191 S HA 0.720 5.192 4.470 0.003 0.000 0.293 191 S C -0.933 173.715 174.600 0.081 0.000 1.092 191 S CA -0.685 57.554 58.200 0.065 0.000 0.980 191 S CB 1.633 64.843 63.200 0.017 0.000 1.048 191 S HN 0.706 nan 8.310 nan 0.000 0.483 192 I N 1.735 122.321 120.570 0.027 0.000 2.466 192 I HA 0.476 4.648 4.170 0.003 0.000 0.289 192 I C -0.983 175.146 176.117 0.020 0.000 1.026 192 I CA -0.454 60.870 61.300 0.041 0.000 1.078 192 I CB 1.687 39.676 38.000 -0.019 0.000 1.249 192 I HN 0.495 nan 8.210 nan 0.000 0.429 193 c N 6.653 125.272 118.600 0.033 0.000 2.498 193 c HA 0.629 5.200 4.570 0.003 0.000 0.316 193 c C -0.093 173.919 174.090 -0.130 0.000 1.209 193 c CA -0.585 55.709 56.329 -0.059 0.000 1.518 193 c CB 1.502 43.965 42.510 -0.079 0.000 2.147 193 c HN 0.552 nan 8.230 nan 0.000 0.483 194 I N 3.263 123.646 120.570 -0.312 0.000 2.404 194 I HA 0.583 4.755 4.170 0.003 0.000 0.293 194 I C 0.276 175.744 176.117 -1.082 0.000 0.992 194 I CA 0.388 61.365 61.300 -0.538 0.000 1.149 194 I CB 1.693 39.374 38.000 -0.530 0.000 1.315 194 I HN 0.811 nan 8.210 nan 0.000 0.446 195 S N 3.874 119.064 115.700 -0.850 0.000 2.661 195 S HA 1.027 5.499 4.470 0.003 0.000 0.285 195 S C -0.431 174.011 174.600 -0.263 0.000 1.138 195 S CA -0.354 57.335 58.200 -0.851 0.000 0.855 195 S CB 2.411 65.392 63.200 -0.364 0.000 1.136 195 S HN 1.257 nan 8.310 nan 0.000 0.484 196 G N 0.378 109.305 108.800 0.211 0.000 2.340 196 G HA2 0.310 4.271 3.960 0.003 0.000 0.527 196 G HA3 0.310 4.271 3.960 0.003 0.000 0.527 196 G C -3.537 171.594 174.900 0.386 0.000 1.381 196 G CA -0.437 44.814 45.100 0.253 0.000 1.001 196 G HN 0.748 nan 8.290 nan 0.000 0.626 197 P HA 0.219 nan 4.420 nan 0.000 0.274 197 P C 0.502 177.845 177.300 0.073 0.000 1.256 197 P CA -0.354 62.792 63.100 0.077 0.000 0.795 197 P CB 0.702 32.420 31.700 0.031 0.000 1.038 198 N N 1.321 120.004 118.700 -0.029 0.000 2.094 198 N HA -0.180 4.561 4.740 0.003 0.000 0.191 198 N C 1.179 176.680 175.510 -0.013 0.000 1.023 198 N CA 1.637 54.657 53.050 -0.050 0.000 0.857 198 N CB -0.927 37.503 38.487 -0.096 0.000 1.013 198 N HN 0.582 nan 8.380 nan 0.000 0.426 199 N N -0.621 118.071 118.700 -0.013 0.000 2.322 199 N HA 0.020 4.762 4.740 0.003 0.000 0.194 199 N C -0.241 175.265 175.510 -0.008 0.000 1.126 199 N CA 0.202 53.242 53.050 -0.016 0.000 0.845 199 N CB 0.056 38.532 38.487 -0.018 0.000 0.976 199 N HN -0.040 nan 8.380 nan 0.000 0.475 200 N N -0.259 118.449 118.700 0.014 0.000 2.527 200 N HA 0.267 5.008 4.740 0.003 0.000 0.279 200 N C -1.113 174.411 175.510 0.024 0.000 1.571 200 N CA -0.165 52.890 53.050 0.009 0.000 0.858 200 N CB 1.009 39.503 38.487 0.011 0.000 1.422 200 N HN 0.349 nan 8.380 nan 0.000 0.491 201 A N 0.444 123.289 122.820 0.042 0.000 2.313 201 A HA 0.734 5.056 4.320 0.003 0.000 0.261 201 A C 0.352 177.894 177.584 -0.070 0.000 1.090 201 A CA -0.004 52.059 52.037 0.043 0.000 0.807 201 A CB 0.357 19.464 19.000 0.178 0.000 1.055 201 A HN 0.325 nan 8.150 nan 0.000 0.492 202 S N -1.082 114.544 115.700 -0.124 0.000 2.537 202 S HA 0.737 5.208 4.470 0.003 0.000 0.270 202 S C -0.665 173.840 174.600 -0.159 0.000 1.142 202 S CA -0.135 57.988 58.200 -0.129 0.000 0.870 202 S CB 1.326 64.477 63.200 -0.081 0.000 1.112 202 S HN 1.995 nan 8.310 nan 0.000 0.466 203 A N 1.119 123.861 122.820 -0.130 0.000 2.317 203 A HA 0.846 5.167 4.320 0.003 0.000 0.327 203 A C -0.293 177.266 177.584 -0.041 0.000 1.178 203 A CA -0.825 51.165 52.037 -0.077 0.000 0.817 203 A CB 1.223 20.207 19.000 -0.027 0.000 1.189 203 A HN 1.904 nan 8.150 nan 0.000 0.489 204 V N 3.679 123.603 119.914 0.017 0.000 2.444 204 V HA 0.664 4.786 4.120 0.003 0.000 0.294 204 V C -1.223 174.943 176.094 0.119 0.000 1.022 204 V CA -0.645 61.672 62.300 0.029 0.000 0.850 204 V CB 0.950 32.775 31.823 0.004 0.000 0.992 204 V HN 0.632 nan 8.190 nan 0.000 0.426 205 I N 7.825 128.393 120.570 -0.004 0.000 2.312 205 I HA 0.448 4.619 4.170 0.003 0.000 0.291 205 I C -0.453 175.666 176.117 0.004 0.000 1.031 205 I CA 0.211 61.496 61.300 -0.026 0.000 1.293 205 I CB 0.829 38.683 38.000 -0.243 0.000 1.403 205 I HN 0.615 nan 8.210 nan 0.000 0.484 206 W N 6.884 128.162 121.300 -0.037 0.000 2.496 206 W HA 0.538 5.199 4.660 0.002 0.000 0.327 206 W C -0.706 175.871 176.519 0.098 0.000 1.086 206 W CA -0.567 56.792 57.345 0.022 0.000 1.222 206 W CB 0.887 30.350 29.460 0.005 0.000 1.304 206 W HN 0.287 nan 8.180 nan 0.000 0.547 207 Y N 3.334 123.727 120.300 0.155 0.000 2.396 207 Y HA 0.230 4.782 4.550 0.002 0.000 0.332 207 Y C 0.336 176.290 175.900 0.091 0.000 1.034 207 Y CA -1.564 56.590 58.100 0.090 0.000 1.057 207 Y CB 1.196 39.684 38.460 0.047 0.000 1.220 207 Y HN 0.602 nan 8.280 nan 0.000 0.440 208 N N 4.072 122.520 118.700 -0.421 0.000 2.735 208 N HA -0.253 4.489 4.740 0.003 0.000 0.248 208 N C -0.232 175.259 175.510 -0.032 0.000 1.083 208 N CA 1.587 54.463 53.050 -0.289 0.000 0.703 208 N CB -0.666 37.641 38.487 -0.299 0.000 1.005 208 N HN 0.916 nan 8.380 nan 0.000 0.550 209 R N -2.722 117.825 120.500 0.079 0.000 3.770 209 R HA -0.243 4.099 4.340 0.003 0.000 0.305 209 R C -0.557 175.997 176.300 0.423 0.000 1.184 209 R CA 1.496 57.733 56.100 0.228 0.000 0.823 209 R CB -1.658 28.704 30.300 0.103 0.000 1.285 209 R HN 0.536 nan 8.270 nan 0.000 0.499 210 R N 0.431 121.131 120.500 0.334 0.000 2.744 210 R HA 0.392 4.733 4.340 0.003 0.000 0.279 210 R C -2.552 173.566 176.300 -0.303 0.000 0.977 210 R CA -2.079 54.054 56.100 0.056 0.000 0.906 210 R CB 2.211 32.516 30.300 0.007 0.000 1.197 210 R HN -0.148 nan 8.270 nan 0.000 0.463 211 P HA 0.051 nan 4.420 nan 0.000 0.276 211 P C -0.090 176.954 177.300 -0.425 0.000 1.235 211 P CA -0.045 62.430 63.100 -1.042 0.000 0.772 211 P CB 1.461 32.448 31.700 -1.188 0.000 0.871 212 V N 2.406 122.157 119.914 -0.272 0.000 3.090 212 V HA 0.143 4.264 4.120 0.003 0.000 0.237 212 V C 0.887 176.930 176.094 -0.085 0.000 1.209 212 V CA 1.236 63.467 62.300 -0.115 0.000 1.209 212 V CB 0.176 31.989 31.823 -0.016 0.000 0.971 212 V HN 0.524 nan 8.190 nan 0.000 0.477 213 T N 0.777 115.282 114.554 -0.082 0.000 2.900 213 T HA 0.708 5.060 4.350 0.003 0.000 0.295 213 T C -1.338 173.334 174.700 -0.047 0.000 1.044 213 T CA -0.429 61.656 62.100 -0.024 0.000 0.995 213 T CB 2.608 71.520 68.868 0.074 0.000 1.072 213 T HN 0.218 nan 8.240 nan 0.000 0.473 214 E N 1.169 121.352 120.200 -0.029 0.000 2.293 214 E HA 0.675 5.027 4.350 0.003 0.000 0.270 214 E C -1.055 175.524 176.600 -0.035 0.000 0.879 214 E CA -0.528 55.846 56.400 -0.043 0.000 0.756 214 E CB 2.032 31.701 29.700 -0.052 0.000 1.208 214 E HN 0.466 nan 8.360 nan 0.000 0.428 215 I N 1.802 122.328 120.570 -0.072 0.000 2.447 215 I HA 0.308 4.480 4.170 0.003 0.000 0.287 215 I C -0.259 175.816 176.117 -0.069 0.000 1.023 215 I CA -0.724 60.522 61.300 -0.090 0.000 1.083 215 I CB 1.599 39.448 38.000 -0.252 0.000 1.245 215 I HN 0.414 nan 8.210 nan 0.000 0.434 216 N N 3.254 121.945 118.700 -0.014 0.000 2.513 216 N HA 0.120 4.861 4.740 0.003 0.000 0.274 216 N C -0.030 175.472 175.510 -0.014 0.000 1.189 216 N CA -0.172 52.867 53.050 -0.018 0.000 0.975 216 N CB 1.294 39.785 38.487 0.007 0.000 1.157 216 N HN 0.579 nan 8.380 nan 0.000 0.465 217 T N 1.848 116.337 114.554 -0.108 0.000 2.933 217 T HA -0.063 4.289 4.350 0.003 0.000 0.306 217 T C 0.886 175.532 174.700 -0.090 0.000 1.045 217 T CA 0.352 62.300 62.100 -0.253 0.000 1.143 217 T CB 0.017 68.765 68.868 -0.200 0.000 1.003 217 T HN 0.680 nan 8.240 nan 0.000 0.540 218 W N 3.274 124.523 121.300 -0.085 0.000 3.058 218 W HA 0.640 5.301 4.660 0.002 0.000 0.306 218 W C 1.173 177.669 176.519 -0.037 0.000 1.188 218 W CA 0.012 57.312 57.345 -0.075 0.000 1.651 218 W CB -0.078 29.304 29.460 -0.130 0.000 1.051 218 W HN 0.685 nan 8.180 nan 0.000 0.592 219 A N 0.916 123.630 122.820 -0.177 0.000 2.508 219 A HA 0.353 4.675 4.320 0.003 0.000 0.250 219 A C 1.227 178.760 177.584 -0.084 0.000 1.208 219 A CA -0.372 51.630 52.037 -0.058 0.000 0.960 219 A CB -0.176 18.790 19.000 -0.057 0.000 1.099 219 A HN 0.156 nan 8.150 nan 0.000 0.542 220 R N -0.063 120.364 120.500 -0.122 0.000 3.416 220 R HA -0.194 4.148 4.340 0.003 0.000 0.263 220 R C -0.382 175.875 176.300 -0.072 0.000 1.053 220 R CA 1.269 57.321 56.100 -0.080 0.000 0.705 220 R CB -2.625 27.654 30.300 -0.035 0.000 1.124 220 R HN 0.745 nan 8.270 nan 0.000 0.444 221 N N 0.388 119.028 118.700 -0.100 0.000 2.751 221 N HA 0.196 4.938 4.740 0.003 0.000 0.238 221 N C -0.326 175.144 175.510 -0.066 0.000 1.351 221 N CA -0.461 52.546 53.050 -0.071 0.000 0.751 221 N CB 0.539 38.992 38.487 -0.057 0.000 1.342 221 N HN 0.275 nan 8.380 nan 0.000 0.540 222 I N 1.403 121.955 120.570 -0.031 0.000 7.316 222 I HA -0.299 3.872 4.170 0.003 0.000 0.126 222 I C -0.144 176.024 176.117 0.085 0.000 1.806 222 I CA 0.141 61.464 61.300 0.037 0.000 2.125 222 I CB -0.948 37.020 38.000 -0.053 0.000 3.572 222 I HN 0.499 nan 8.210 nan 0.000 0.196 223 L N 6.273 127.519 121.223 0.038 0.000 2.578 223 L HA 0.240 4.581 4.340 0.003 0.000 0.279 223 L C 0.823 177.778 176.870 0.142 0.000 1.227 223 L CA 0.841 55.611 54.840 -0.116 0.000 0.900 223 L CB 0.199 42.088 42.059 -0.284 0.000 1.144 223 L HN 0.536 nan 8.230 nan 0.000 0.496 224 R N 2.545 123.129 120.500 0.139 0.000 2.710 224 R HA 0.677 5.018 4.340 0.003 0.000 0.270 224 R C -0.899 175.488 176.300 0.145 0.000 1.021 224 R CA -0.724 55.501 56.100 0.209 0.000 0.889 224 R CB 1.398 31.833 30.300 0.225 0.000 1.243 224 R HN 0.580 nan 8.270 nan 0.000 0.464 225 T N -1.091 113.490 114.554 0.045 0.000 2.573 225 T HA 0.167 4.519 4.350 0.003 0.000 0.259 225 T C 0.740 175.371 174.700 -0.115 0.000 0.886 225 T CA -0.326 61.683 62.100 -0.152 0.000 1.110 225 T CB 1.353 69.936 68.868 -0.475 0.000 1.421 225 T HN 0.646 nan 8.240 nan 0.000 0.523 226 Q N 0.113 119.789 119.800 -0.206 0.000 2.061 226 Q HA -0.079 4.263 4.340 0.003 0.000 0.204 226 Q C -0.019 175.907 176.000 -0.124 0.000 0.984 226 Q CA 1.597 57.300 55.803 -0.167 0.000 0.846 226 Q CB 0.013 28.616 28.738 -0.225 0.000 0.902 226 Q HN 0.610 nan 8.270 nan 0.000 0.421 227 E N -0.738 119.368 120.200 -0.157 0.000 3.413 227 E HA -0.145 4.206 4.350 0.003 0.000 0.300 227 E C -0.509 175.857 176.600 -0.390 0.000 0.891 227 E CA 1.153 57.498 56.400 -0.093 0.000 1.050 227 E CB -2.063 27.743 29.700 0.177 0.000 1.534 227 E HN 0.472 nan 8.360 nan 0.000 0.436 228 S N -1.350 113.917 115.700 -0.722 0.000 2.656 228 S HA 0.502 4.974 4.470 0.003 0.000 0.273 228 S C -0.272 173.824 174.600 -0.840 0.000 1.168 228 S CA -0.600 57.030 58.200 -0.950 0.000 0.817 228 S CB 2.161 65.294 63.200 -0.112 0.000 1.146 228 S HN 0.218 nan 8.310 nan 0.000 0.475 229 E N 0.034 119.968 120.200 -0.444 0.000 2.415 229 E HA 0.376 4.728 4.350 0.003 0.000 0.262 229 E C 0.472 177.013 176.600 -0.099 0.000 1.038 229 E CA -0.779 55.517 56.400 -0.173 0.000 0.921 229 E CB 0.016 29.735 29.700 0.032 0.000 0.950 229 E HN 0.814 nan 8.360 nan 0.000 0.438 230 c N 1.675 120.236 118.600 -0.065 0.000 2.517 230 c HA 0.775 5.347 4.570 0.003 0.000 0.357 230 c C 0.159 174.273 174.090 0.040 0.000 1.485 230 c CA -0.928 55.384 56.329 -0.028 0.000 2.148 230 c CB 0.064 42.564 42.510 -0.017 0.000 2.019 230 c HN 0.608 nan 8.230 nan 0.000 0.576 231 V N -0.525 119.419 119.914 0.050 0.000 2.841 231 V HA 0.553 4.675 4.120 0.003 0.000 0.310 231 V C -0.318 175.839 176.094 0.106 0.000 1.090 231 V CA -0.240 62.106 62.300 0.076 0.000 0.930 231 V CB 1.340 33.182 31.823 0.032 0.000 1.014 231 V HN 1.192 nan 8.190 nan 0.000 0.425 232 c N 2.750 121.436 118.600 0.145 0.000 2.529 232 c HA 0.733 5.305 4.570 0.003 0.000 0.329 232 c C -0.370 173.837 174.090 0.196 0.000 1.194 232 c CA -0.514 55.915 56.329 0.167 0.000 1.779 232 c CB 1.147 43.779 42.510 0.203 0.000 2.322 232 c HN 1.020 nan 8.230 nan 0.000 0.500 233 H N 2.355 121.461 119.070 0.060 0.000 3.096 233 H HA 0.190 4.747 4.556 0.003 0.000 0.335 233 H C -0.115 175.223 175.328 0.017 0.000 0.990 233 H CA 0.034 56.116 56.048 0.057 0.000 1.393 233 H CB 0.771 30.566 29.762 0.056 0.000 1.742 233 H HN 0.879 nan 8.280 nan 0.000 0.501 234 N N 3.424 121.923 118.700 -0.336 0.000 2.727 234 N HA -0.217 4.524 4.740 0.003 0.000 0.249 234 N C 1.070 176.300 175.510 -0.466 0.000 1.048 234 N CA 2.243 55.140 53.050 -0.256 0.000 0.714 234 N CB -1.253 37.065 38.487 -0.282 0.000 0.959 234 N HN 1.164 nan 8.380 nan 0.000 0.544 235 G N -2.981 105.400 108.800 -0.699 0.000 2.268 235 G HA2 -0.291 3.671 3.960 0.003 0.000 0.240 235 G HA3 -0.291 3.671 3.960 0.003 0.000 0.240 235 G C 0.025 174.672 174.900 -0.422 0.000 1.010 235 G CA 0.235 44.610 45.100 -1.208 0.000 0.618 235 G HN 0.865 nan 8.290 nan 0.000 0.516 236 V N 1.481 121.291 119.914 -0.174 0.000 2.385 236 V HA 0.466 4.588 4.120 0.003 0.000 0.269 236 V C 0.524 176.685 176.094 0.112 0.000 1.043 236 V CA -0.200 62.112 62.300 0.021 0.000 0.906 236 V CB 1.199 33.078 31.823 0.093 0.000 0.995 236 V HN 0.491 nan 8.190 nan 0.000 0.467 237 c N 7.494 126.188 118.600 0.156 0.000 2.301 237 c HA 0.444 5.015 4.570 0.003 0.000 0.313 237 c C -2.337 171.877 174.090 0.205 0.000 1.121 237 c CA -1.609 54.826 56.329 0.177 0.000 1.507 237 c CB 0.249 42.869 42.510 0.183 0.000 1.975 237 c HN 0.611 nan 8.230 nan 0.000 0.425 238 P HA 0.388 nan 4.420 nan 0.000 0.275 238 P C -0.614 176.675 177.300 -0.018 0.000 1.227 238 P CA 0.098 63.127 63.100 -0.117 0.000 0.781 238 P CB 0.789 32.340 31.700 -0.250 0.000 0.906 239 V N 3.321 123.243 119.914 0.014 0.000 2.760 239 V HA 0.288 4.409 4.120 0.003 0.000 0.309 239 V C -0.264 175.801 176.094 -0.048 0.000 1.077 239 V CA -0.761 61.537 62.300 -0.003 0.000 0.910 239 V CB 2.538 34.433 31.823 0.119 0.000 1.008 239 V HN 0.176 nan 8.190 nan 0.000 0.424 240 V N 4.742 124.549 119.914 -0.178 0.000 2.394 240 V HA 0.576 4.698 4.120 0.003 0.000 0.282 240 V C -0.660 175.348 176.094 -0.143 0.000 1.031 240 V CA -0.273 61.981 62.300 -0.076 0.000 0.881 240 V CB 1.088 32.859 31.823 -0.086 0.000 0.982 240 V HN 0.650 nan 8.190 nan 0.000 0.451 241 F N 1.603 121.642 119.950 0.148 0.000 2.579 241 F HA 0.749 5.277 4.527 0.002 0.000 0.324 241 F C 0.473 176.406 175.800 0.223 0.000 1.058 241 F CA -0.550 57.569 58.000 0.197 0.000 0.944 241 F CB 2.487 41.715 39.000 0.379 0.000 1.245 241 F HN 0.320 nan 8.300 nan 0.000 0.477 242 T N 0.870 115.627 114.554 0.337 0.000 2.916 242 T HA 0.401 4.752 4.350 0.003 0.000 0.298 242 T C -1.923 172.810 174.700 0.055 0.000 1.031 242 T CA -0.693 61.530 62.100 0.205 0.000 0.993 242 T CB 1.933 70.836 68.868 0.060 0.000 1.045 242 T HN 0.444 nan 8.240 nan 0.000 0.454 243 D N 0.587 120.978 120.400 -0.015 0.000 2.896 243 D HA 0.672 5.313 4.640 0.003 0.000 0.241 243 D C 0.107 176.355 176.300 -0.087 0.000 1.188 243 D CA 0.477 54.309 54.000 -0.279 0.000 0.879 243 D CB 1.813 41.993 40.800 -1.032 0.000 1.553 243 D HN 0.971 nan 8.370 nan 0.000 0.515 244 G N 1.256 110.013 108.800 -0.071 0.000 2.331 244 G HA2 0.125 4.087 3.960 0.003 0.000 0.479 244 G HA3 0.125 4.087 3.960 0.003 0.000 0.479 244 G C -0.553 174.355 174.900 0.013 0.000 1.262 244 G CA -0.214 44.876 45.100 -0.016 0.000 1.029 244 G HN 0.582 nan 8.290 nan 0.000 0.487 245 S N -0.420 115.286 115.700 0.010 0.000 2.559 245 S HA 0.455 4.927 4.470 0.003 0.000 0.282 245 S C 1.586 176.255 174.600 0.116 0.000 1.336 245 S CA 1.054 59.255 58.200 0.001 0.000 1.037 245 S CB 0.819 63.961 63.200 -0.097 0.000 0.853 245 S HN 2.147 nan 8.310 nan 0.000 0.523 246 A N 2.537 125.384 122.820 0.045 0.000 2.303 246 A HA 0.251 4.572 4.320 0.003 0.000 0.217 246 A C 1.367 178.871 177.584 -0.135 0.000 1.205 246 A CA 0.695 52.771 52.037 0.065 0.000 0.875 246 A CB -0.076 18.960 19.000 0.059 0.000 0.910 246 A HN 1.018 nan 8.150 nan 0.000 0.501 247 T N -4.116 110.315 114.554 -0.205 0.000 3.393 247 T HA 0.549 4.901 4.350 0.003 0.000 0.298 247 T C 0.271 174.524 174.700 -0.744 0.000 1.004 247 T CA 0.362 62.299 62.100 -0.272 0.000 0.956 247 T CB 0.131 68.939 68.868 -0.099 0.000 1.182 247 T HN 0.972 nan 8.240 nan 0.000 0.497 248 G N 1.557 109.741 108.800 -1.028 0.000 2.495 248 G HA2 0.631 4.593 3.960 0.003 0.000 0.294 248 G HA3 0.631 4.593 3.960 0.003 0.000 0.294 248 G C -3.371 170.932 174.900 -0.996 0.000 1.397 248 G CA -1.166 43.030 45.100 -1.506 0.000 0.790 248 G HN 0.013 nan 8.290 nan 0.000 0.486 249 P HA 0.441 nan 4.420 nan 0.000 0.268 249 P C -0.205 177.092 177.300 -0.004 0.000 1.205 249 P CA 0.341 63.360 63.100 -0.135 0.000 0.771 249 P CB 1.594 33.283 31.700 -0.018 0.000 0.858 250 A N 2.750 125.630 122.820 0.100 0.000 2.437 250 A HA 0.530 4.852 4.320 0.003 0.000 0.288 250 A C -0.689 176.959 177.584 0.107 0.000 1.201 250 A CA -0.692 51.388 52.037 0.071 0.000 0.795 250 A CB 1.103 20.120 19.000 0.028 0.000 1.359 250 A HN 0.503 nan 8.150 nan 0.000 0.435 251 E N 0.942 121.245 120.200 0.172 0.000 2.070 251 E HA 0.381 4.733 4.350 0.003 0.000 0.261 251 E C -1.067 175.753 176.600 0.367 0.000 0.926 251 E CA -0.216 56.352 56.400 0.281 0.000 0.760 251 E CB 1.238 31.190 29.700 0.419 0.000 1.133 251 E HN 0.487 nan 8.360 nan 0.000 0.420 252 T N 3.132 117.820 114.554 0.222 0.000 2.837 252 T HA 0.416 4.768 4.350 0.003 0.000 0.285 252 T C 0.034 174.841 174.700 0.178 0.000 0.984 252 T CA -0.470 61.758 62.100 0.213 0.000 1.049 252 T CB 0.834 69.762 68.868 0.101 0.000 0.947 252 T HN 0.253 nan 8.240 nan 0.000 0.472 253 R N 1.908 122.536 120.500 0.213 0.000 2.744 253 R HA 0.583 4.925 4.340 0.003 0.000 0.279 253 R C -1.043 175.353 176.300 0.161 0.000 0.977 253 R CA -0.994 55.157 56.100 0.085 0.000 0.906 253 R CB 1.670 31.802 30.300 -0.281 0.000 1.197 253 R HN 0.408 nan 8.270 nan 0.000 0.463 254 I N 2.912 123.487 120.570 0.009 0.000 2.382 254 I HA 0.285 4.457 4.170 0.003 0.000 0.286 254 I C -0.772 175.232 176.117 -0.189 0.000 1.002 254 I CA -0.769 60.456 61.300 -0.124 0.000 1.135 254 I CB 0.805 38.572 38.000 -0.388 0.000 1.288 254 I HN 0.507 nan 8.210 nan 0.000 0.448 255 Y N 5.556 125.738 120.300 -0.198 0.000 2.330 255 Y HA 0.402 4.954 4.550 0.002 0.000 0.336 255 Y C -0.446 175.092 175.900 -0.604 0.000 1.036 255 Y CA -0.333 57.560 58.100 -0.343 0.000 1.125 255 Y CB 1.444 39.629 38.460 -0.460 0.000 1.194 255 Y HN 0.320 nan 8.280 nan 0.000 0.469 256 Y N 3.998 124.162 120.300 -0.227 0.000 2.417 256 Y HA 0.404 4.955 4.550 0.002 0.000 0.336 256 Y C -0.897 174.897 175.900 -0.178 0.000 0.961 256 Y CA -0.912 57.115 58.100 -0.121 0.000 1.215 256 Y CB 0.263 38.676 38.460 -0.078 0.000 1.120 256 Y HN 0.390 nan 8.280 nan 0.000 0.499 257 F N 2.291 122.349 119.950 0.182 0.000 2.432 257 F HA 0.607 5.135 4.527 0.002 0.000 0.329 257 F C 0.027 175.835 175.800 0.013 0.000 1.076 257 F CA -1.140 56.922 58.000 0.105 0.000 1.018 257 F CB 1.752 40.803 39.000 0.086 0.000 1.201 257 F HN 0.189 nan 8.300 nan 0.000 0.489 258 K N 1.383 121.868 120.400 0.142 0.000 2.615 258 K HA 0.290 4.612 4.320 0.003 0.000 0.249 258 K C -0.826 175.662 176.600 -0.187 0.000 0.977 258 K CA -0.388 55.864 56.287 -0.058 0.000 0.833 258 K CB 0.890 33.346 32.500 -0.072 0.000 1.208 258 K HN 0.732 nan 8.250 nan 0.000 0.443 259 E N 2.672 122.572 120.200 -0.499 0.000 2.476 259 E HA -0.270 4.082 4.350 0.003 0.000 0.251 259 E C 0.548 176.653 176.600 -0.825 0.000 1.130 259 E CA 0.833 56.560 56.400 -1.122 0.000 0.736 259 E CB -1.427 28.026 29.700 -0.411 0.000 1.298 259 E HN 1.153 nan 8.360 nan 0.000 0.400 260 G N -0.372 108.115 108.800 -0.521 0.000 2.212 260 G HA2 -0.395 3.567 3.960 0.003 0.000 0.266 260 G HA3 -0.395 3.567 3.960 0.003 0.000 0.266 260 G C 0.248 175.179 174.900 0.052 0.000 0.978 260 G CA 1.006 46.014 45.100 -0.152 0.000 0.632 260 G HN 0.292 nan 8.290 nan 0.000 0.537 261 K N -0.088 120.359 120.400 0.078 0.000 2.098 261 K HA 0.647 4.968 4.320 0.003 0.000 0.258 261 K C 0.238 177.001 176.600 0.271 0.000 0.973 261 K CA -0.904 55.477 56.287 0.157 0.000 0.898 261 K CB 1.646 34.183 32.500 0.063 0.000 1.057 261 K HN 0.186 nan 8.250 nan 0.000 0.447 262 I N 3.539 124.248 120.570 0.231 0.000 2.396 262 I HA -0.029 4.142 4.170 0.003 0.000 0.289 262 I C 1.194 177.352 176.117 0.067 0.000 1.056 262 I CA 0.018 61.395 61.300 0.129 0.000 1.365 262 I CB 0.447 38.549 38.000 0.170 0.000 1.407 262 I HN 0.490 nan 8.210 nan 0.000 0.509 263 L N 5.603 126.846 121.223 0.033 0.000 2.253 263 L HA 0.228 4.570 4.340 0.003 0.000 0.205 263 L C 0.792 177.644 176.870 -0.030 0.000 1.078 263 L CA 0.599 55.444 54.840 0.008 0.000 0.805 263 L CB -0.045 42.020 42.059 0.011 0.000 0.963 263 L HN 0.590 nan 8.230 nan 0.000 0.459 264 K N -0.178 120.212 120.400 -0.017 0.000 2.639 264 K HA 0.195 4.516 4.320 0.003 0.000 0.279 264 K C -2.300 174.292 176.600 -0.012 0.000 0.976 264 K CA -0.752 55.487 56.287 -0.079 0.000 0.861 264 K CB 1.626 34.033 32.500 -0.154 0.000 1.436 264 K HN 0.091 nan 8.250 nan 0.000 0.400 265 W N 2.343 123.448 121.300 -0.324 0.000 3.032 265 W HA 0.616 5.277 4.660 0.002 0.000 0.335 265 W C -1.466 174.861 176.519 -0.319 0.000 1.154 265 W CA -0.647 56.356 57.345 -0.569 0.000 1.204 265 W CB 1.154 29.727 29.460 -1.479 0.000 1.416 265 W HN 0.578 nan 8.180 nan 0.000 0.521 266 E N 3.127 123.381 120.200 0.089 0.000 2.288 266 E HA 0.415 4.767 4.350 0.003 0.000 0.268 266 E C -2.450 174.304 176.600 0.256 0.000 0.885 266 E CA -2.107 54.311 56.400 0.030 0.000 0.767 266 E CB 3.068 32.870 29.700 0.169 0.000 1.220 266 E HN 0.050 nan 8.360 nan 0.000 0.427 267 P HA 0.021 nan 4.420 nan 0.000 0.275 267 P C -0.358 177.078 177.300 0.226 0.000 1.228 267 P CA -0.577 62.659 63.100 0.227 0.000 0.786 267 P CB 0.680 32.489 31.700 0.181 0.000 0.927 268 L N 2.088 123.428 121.223 0.195 0.000 2.543 268 L HA 0.326 4.668 4.340 0.003 0.000 0.285 268 L C -0.113 176.915 176.870 0.263 0.000 1.236 268 L CA 0.751 55.750 54.840 0.264 0.000 0.871 268 L CB -0.571 41.585 42.059 0.161 0.000 1.121 268 L HN 0.628 nan 8.230 nan 0.000 0.501 269 A N 2.762 125.763 122.820 0.301 0.000 2.530 269 A HA 0.961 5.282 4.320 0.003 0.000 0.288 269 A C 0.104 177.703 177.584 0.025 0.000 1.172 269 A CA -0.073 52.000 52.037 0.060 0.000 0.733 269 A CB 0.821 19.759 19.000 -0.103 0.000 1.320 269 A HN 1.940 nan 8.150 nan 0.000 0.419 270 G N -1.144 107.652 108.800 -0.007 0.000 2.500 270 G HA2 0.206 4.168 3.960 0.003 0.000 0.209 270 G HA3 0.206 4.168 3.960 0.003 0.000 0.209 270 G C 0.479 175.407 174.900 0.048 0.000 1.283 270 G CA 0.698 45.800 45.100 0.004 0.000 0.960 270 G HN 2.098 nan 8.290 nan 0.000 0.528 271 T N -1.260 113.331 114.554 0.063 0.000 3.086 271 T HA 0.641 4.992 4.350 0.003 0.000 0.250 271 T C 1.185 175.993 174.700 0.180 0.000 1.074 271 T CA 1.500 63.672 62.100 0.121 0.000 0.988 271 T CB 0.328 69.280 68.868 0.141 0.000 0.988 271 T HN 2.127 nan 8.240 nan 0.000 0.530 272 A N 1.936 124.782 122.820 0.044 0.000 2.488 272 A HA 0.429 4.750 4.320 0.003 0.000 0.249 272 A C 1.239 178.909 177.584 0.144 0.000 1.083 272 A CA -0.504 51.473 52.037 -0.099 0.000 0.768 272 A CB 0.389 19.259 19.000 -0.217 0.000 1.017 272 A HN 0.136 nan 8.150 nan 0.000 0.496 273 K N 0.623 121.209 120.400 0.309 0.000 2.379 273 K HA 0.093 4.414 4.320 0.003 0.000 0.194 273 K C -0.049 176.841 176.600 0.483 0.000 1.031 273 K CA 0.808 57.306 56.287 0.352 0.000 1.037 273 K CB -0.070 32.589 32.500 0.264 0.000 0.824 273 K HN 0.888 nan 8.250 nan 0.000 0.516 274 H N -0.952 118.288 119.070 0.283 0.000 3.123 274 H HA 0.379 4.937 4.556 0.003 0.000 0.346 274 H C -1.637 173.787 175.328 0.160 0.000 1.138 274 H CA -0.524 55.694 56.048 0.283 0.000 1.273 274 H CB 1.083 31.103 29.762 0.430 0.000 1.926 274 H HN -0.210 nan 8.280 nan 0.000 0.524 275 I N 3.695 124.168 120.570 -0.161 0.000 2.533 275 I HA 0.389 4.561 4.170 0.003 0.000 0.290 275 I C -0.629 175.442 176.117 -0.076 0.000 1.056 275 I CA -0.455 60.810 61.300 -0.059 0.000 1.057 275 I CB 1.870 39.844 38.000 -0.043 0.000 1.240 275 I HN 0.711 nan 8.210 nan 0.000 0.423 276 E N 3.938 124.154 120.200 0.025 0.000 2.372 276 E HA 0.279 4.630 4.350 0.003 0.000 0.279 276 E C -1.091 175.518 176.600 0.014 0.000 0.946 276 E CA -0.742 55.684 56.400 0.043 0.000 0.769 276 E CB 2.266 32.040 29.700 0.123 0.000 1.230 276 E HN 0.501 nan 8.360 nan 0.000 0.442 277 E N 0.219 120.419 120.200 -0.000 0.000 2.210 277 E HA -0.222 4.130 4.350 0.003 0.000 0.201 277 E C -0.841 175.725 176.600 -0.057 0.000 1.339 277 E CA 0.106 56.484 56.400 -0.037 0.000 0.699 277 E CB -1.541 28.118 29.700 -0.068 0.000 1.126 277 E HN 0.343 nan 8.360 nan 0.000 0.355 278 c N 1.384 119.946 118.600 -0.062 0.000 2.648 278 c HA 0.187 4.758 4.570 0.003 0.000 0.419 278 c C 1.151 175.209 174.090 -0.052 0.000 1.352 278 c CA -0.268 56.026 56.329 -0.059 0.000 1.816 278 c CB 0.447 42.913 42.510 -0.074 0.000 2.598 278 c HN 0.393 nan 8.230 nan 0.000 0.598 279 S N 2.072 117.765 115.700 -0.012 0.000 2.438 279 S HA 0.487 4.958 4.470 0.003 0.000 0.316 279 S C -0.277 174.338 174.600 0.025 0.000 1.084 279 S CA -0.456 57.760 58.200 0.028 0.000 1.107 279 S CB 0.406 63.668 63.200 0.104 0.000 0.981 279 S HN 0.858 nan 8.310 nan 0.000 0.466 280 c N 3.277 121.884 118.600 0.012 0.000 2.667 280 c HA 0.920 5.491 4.570 0.003 0.000 0.323 280 c C -0.686 173.446 174.090 0.070 0.000 1.214 280 c CA -1.027 55.289 56.329 -0.022 0.000 1.721 280 c CB 0.348 42.815 42.510 -0.071 0.000 2.275 280 c HN 0.952 nan 8.230 nan 0.000 0.491 281 Y N -1.001 119.276 120.300 -0.038 0.000 2.609 281 Y HA 0.805 5.357 4.550 0.002 0.000 0.336 281 Y C -0.384 175.529 175.900 0.021 0.000 1.129 281 Y CA -0.879 57.222 58.100 0.002 0.000 1.040 281 Y CB 1.006 39.493 38.460 0.044 0.000 1.310 281 Y HN 0.896 nan 8.280 nan 0.000 0.460 282 G N 0.887 109.743 108.800 0.094 0.000 2.524 282 G HA2 0.670 4.632 3.960 0.003 0.000 0.310 282 G HA3 0.670 4.632 3.960 0.003 0.000 0.310 282 G C -1.908 173.130 174.900 0.229 0.000 1.279 282 G CA -1.072 44.046 45.100 0.030 0.000 0.974 282 G HN 0.966 nan 8.290 nan 0.000 0.484 283 E N -0.326 120.007 120.200 0.221 0.000 2.378 283 E HA 0.510 4.861 4.350 0.003 0.000 0.283 283 E C -0.172 176.527 176.600 0.165 0.000 0.979 283 E CA -1.141 55.456 56.400 0.329 0.000 0.795 283 E CB 0.977 30.906 29.700 0.381 0.000 1.221 283 E HN 0.538 nan 8.360 nan 0.000 0.428 284 R N 2.104 122.685 120.500 0.136 0.000 3.158 284 R HA -0.138 4.204 4.340 0.003 0.000 0.244 284 R C 0.186 176.483 176.300 -0.005 0.000 0.900 284 R CA 0.701 56.834 56.100 0.055 0.000 0.618 284 R CB -2.180 28.144 30.300 0.040 0.000 1.061 284 R HN 1.528 nan 8.270 nan 0.000 0.471 285 A N -0.534 122.243 122.820 -0.071 0.000 2.826 285 A HA -0.285 4.037 4.320 0.003 0.000 0.274 285 A C 0.298 177.740 177.584 -0.236 0.000 1.443 285 A CA 1.981 53.816 52.037 -0.335 0.000 0.833 285 A CB -0.890 17.933 19.000 -0.297 0.000 1.023 285 A HN 0.717 nan 8.150 nan 0.000 0.600 286 E N -0.984 119.145 120.200 -0.118 0.000 2.314 286 E HA 0.720 5.071 4.350 0.003 0.000 0.272 286 E C -0.904 175.635 176.600 -0.102 0.000 0.884 286 E CA -0.882 55.465 56.400 -0.087 0.000 0.753 286 E CB 1.265 30.936 29.700 -0.048 0.000 1.213 286 E HN 0.465 nan 8.360 nan 0.000 0.432 287 I N 3.022 123.524 120.570 -0.113 0.000 2.362 287 I HA 0.270 4.441 4.170 0.003 0.000 0.289 287 I C -0.526 175.445 176.117 -0.243 0.000 0.994 287 I CA -0.483 60.711 61.300 -0.176 0.000 1.158 287 I CB 2.066 40.009 38.000 -0.094 0.000 1.315 287 I HN 0.410 nan 8.210 nan 0.000 0.451 288 T N 5.019 119.279 114.554 -0.490 0.000 2.771 288 T HA 0.383 4.735 4.350 0.003 0.000 0.281 288 T C -0.628 173.850 174.700 -0.370 0.000 0.982 288 T CA -0.314 61.515 62.100 -0.452 0.000 0.978 288 T CB 0.779 69.286 68.868 -0.601 0.000 0.930 288 T HN 0.506 nan 8.240 nan 0.000 0.447 289 c N 3.286 121.782 118.600 -0.172 0.000 2.369 289 c HA 0.621 5.192 4.570 0.003 0.000 0.322 289 c C 0.605 174.664 174.090 -0.052 0.000 1.258 289 c CA -0.824 55.445 56.329 -0.100 0.000 1.487 289 c CB 0.777 43.233 42.510 -0.090 0.000 2.165 289 c HN 0.861 nan 8.230 nan 0.000 0.483 290 T N 2.876 117.422 114.554 -0.014 0.000 2.770 290 T HA 0.458 4.809 4.350 0.003 0.000 0.297 290 T C 0.234 174.926 174.700 -0.013 0.000 0.997 290 T CA -0.213 61.882 62.100 -0.008 0.000 0.949 290 T CB 0.312 69.187 68.868 0.011 0.000 0.941 290 T HN 0.826 nan 8.240 nan 0.000 0.457 291 c N 2.294 120.875 118.600 -0.031 0.000 2.942 291 c HA 0.828 5.400 4.570 0.003 0.000 0.353 291 c C 0.055 174.140 174.090 -0.009 0.000 2.933 291 c CA -0.945 55.368 56.329 -0.027 0.000 1.840 291 c CB 0.778 43.267 42.510 -0.035 0.000 2.833 291 c HN 0.861 nan 8.230 nan 0.000 0.440 292 K N 0.995 121.406 120.400 0.019 0.000 2.501 292 K HA 0.317 4.638 4.320 0.003 0.000 0.252 292 K C -2.251 174.441 176.600 0.153 0.000 0.934 292 K CA -0.062 56.264 56.287 0.066 0.000 0.797 292 K CB 1.842 34.363 32.500 0.034 0.000 1.270 292 K HN 0.695 nan 8.250 nan 0.000 0.431 293 D N 3.275 123.796 120.400 0.202 0.000 2.467 293 D HA 0.108 4.750 4.640 0.003 0.000 0.220 293 D C 0.360 176.807 176.300 0.244 0.000 1.103 293 D CA -0.156 54.031 54.000 0.311 0.000 0.886 293 D CB 0.795 41.809 40.800 0.357 0.000 1.025 293 D HN 0.778 nan 8.370 nan 0.000 0.514 294 N N 3.057 121.924 118.700 0.279 0.000 2.244 294 N HA -0.137 4.604 4.740 0.003 0.000 0.183 294 N C 1.353 176.903 175.510 0.068 0.000 1.016 294 N CA 0.844 53.976 53.050 0.135 0.000 0.866 294 N CB -0.010 38.568 38.487 0.151 0.000 0.980 294 N HN 0.490 nan 8.380 nan 0.000 0.430 295 W N 0.900 122.015 121.300 -0.309 0.000 2.380 295 W HA -0.032 4.630 4.660 0.002 0.000 0.317 295 W C 1.416 177.882 176.519 -0.088 0.000 1.196 295 W CA 1.711 58.899 57.345 -0.262 0.000 1.307 295 W CB -0.371 28.851 29.460 -0.397 0.000 1.157 295 W HN 0.186 nan 8.180 nan 0.000 0.483 296 Q N -1.808 117.890 119.800 -0.169 0.000 2.279 296 Q HA 0.230 4.571 4.340 0.003 0.000 0.261 296 Q C 0.874 176.787 176.000 -0.145 0.000 0.796 296 Q CA 0.403 56.028 55.803 -0.298 0.000 0.971 296 Q CB 0.749 29.088 28.738 -0.664 0.000 1.179 296 Q HN 0.083 nan 8.270 nan 0.000 0.505 297 G N 0.061 108.841 108.800 -0.034 0.000 2.370 297 G HA2 0.283 4.244 3.960 0.003 0.000 0.272 297 G HA3 0.283 4.244 3.960 0.003 0.000 0.272 297 G C 0.119 175.071 174.900 0.085 0.000 1.208 297 G CA -0.221 44.898 45.100 0.031 0.000 0.856 297 G HN 0.015 nan 8.290 nan 0.000 0.500 298 S N 1.003 116.755 115.700 0.087 0.000 2.511 298 S HA 0.037 4.508 4.470 0.003 0.000 0.214 298 S C 1.037 175.682 174.600 0.075 0.000 0.997 298 S CA -0.373 57.880 58.200 0.088 0.000 0.908 298 S CB -0.058 63.205 63.200 0.104 0.000 0.803 298 S HN 0.843 nan 8.310 nan 0.000 0.504 299 N N 1.728 120.493 118.700 0.107 0.000 2.476 299 N HA 0.247 4.989 4.740 0.003 0.000 0.275 299 N C -0.637 175.000 175.510 0.213 0.000 1.190 299 N CA -0.499 52.615 53.050 0.107 0.000 0.977 299 N CB 0.525 39.071 38.487 0.099 0.000 1.200 299 N HN 0.004 nan 8.380 nan 0.000 0.515 300 R N 0.174 120.774 120.500 0.167 0.000 2.312 300 R HA 0.402 4.744 4.340 0.003 0.000 0.311 300 R C -2.179 174.170 176.300 0.082 0.000 1.004 300 R CA -1.691 54.485 56.100 0.126 0.000 0.902 300 R CB 1.246 31.561 30.300 0.025 0.000 1.073 300 R HN 0.536 nan 8.270 nan 0.000 0.457 301 P HA 0.022 nan 4.420 nan 0.000 0.268 301 P C -0.645 176.541 177.300 -0.190 0.000 1.205 301 P CA -0.027 62.807 63.100 -0.443 0.000 0.771 301 P CB 0.946 32.345 31.700 -0.501 0.000 0.858 302 V N 4.899 124.710 119.914 -0.172 0.000 2.588 302 V HA 0.401 4.522 4.120 0.003 0.000 0.304 302 V C 0.328 176.385 176.094 -0.061 0.000 1.042 302 V CA -0.570 61.682 62.300 -0.079 0.000 0.877 302 V CB 1.897 33.700 31.823 -0.033 0.000 0.996 302 V HN 0.400 nan 8.190 nan 0.000 0.425 303 I N 4.849 125.394 120.570 -0.040 0.000 2.389 303 I HA 0.536 4.707 4.170 0.003 0.000 0.288 303 I C 0.049 176.162 176.117 -0.007 0.000 0.999 303 I CA -0.484 60.819 61.300 0.006 0.000 1.129 303 I CB 1.576 39.573 38.000 -0.005 0.000 1.288 303 I HN 0.441 nan 8.210 nan 0.000 0.444 304 R N 6.708 127.224 120.500 0.027 0.000 2.338 304 R HA 0.670 5.012 4.340 0.003 0.000 0.317 304 R C -0.985 175.351 176.300 0.060 0.000 0.968 304 R CA -0.642 55.459 56.100 0.002 0.000 0.849 304 R CB 1.833 32.130 30.300 -0.006 0.000 1.128 304 R HN 0.531 nan 8.270 nan 0.000 0.448 305 I N 1.550 122.142 120.570 0.036 0.000 2.441 305 I HA 0.163 4.334 4.170 0.003 0.000 0.295 305 I C -0.326 175.833 176.117 0.070 0.000 0.994 305 I CA -0.694 60.668 61.300 0.103 0.000 1.144 305 I CB 1.912 39.961 38.000 0.082 0.000 1.314 305 I HN 0.411 nan 8.210 nan 0.000 0.445 306 D N 8.305 128.763 120.400 0.097 0.000 2.412 306 D HA 0.236 4.877 4.640 0.003 0.000 0.224 306 D C -1.821 174.520 176.300 0.069 0.000 1.093 306 D CA -2.266 51.754 54.000 0.033 0.000 0.850 306 D CB 1.685 42.488 40.800 0.005 0.000 1.046 306 D HN 0.222 nan 8.370 nan 0.000 0.507 307 P HA -0.036 nan 4.420 nan 0.000 0.245 307 P C 1.127 178.480 177.300 0.088 0.000 1.212 307 P CA 0.108 63.298 63.100 0.150 0.000 0.774 307 P CB 0.829 32.629 31.700 0.166 0.000 0.999 308 V N 0.791 120.729 119.914 0.040 0.000 2.436 308 V HA 0.021 4.143 4.120 0.003 0.000 0.240 308 V C 2.726 178.791 176.094 -0.049 0.000 1.040 308 V CA 1.876 64.196 62.300 0.033 0.000 1.052 308 V CB -1.447 30.410 31.823 0.057 0.000 0.707 308 V HN 0.051 nan 8.190 nan 0.000 0.469 309 A N -0.866 121.914 122.820 -0.066 0.000 2.119 309 A HA 0.033 4.355 4.320 0.003 0.000 0.217 309 A C 1.358 178.815 177.584 -0.211 0.000 1.153 309 A CA 0.700 52.673 52.037 -0.106 0.000 0.692 309 A CB -0.590 18.366 19.000 -0.074 0.000 0.799 309 A HN 0.551 nan 8.150 nan 0.000 0.458 310 M N 0.368 119.800 119.600 -0.281 0.000 2.253 310 M HA -0.163 4.318 4.480 0.003 0.000 0.195 310 M C 0.062 176.054 176.300 -0.513 0.000 0.512 310 M CA 0.899 55.746 55.300 -0.755 0.000 0.442 310 M CB -2.459 29.488 32.600 -1.088 0.000 1.189 310 M HN 0.669 nan 8.290 nan 0.000 0.923 311 T N -2.767 111.736 114.554 -0.084 0.000 2.865 311 T HA 0.942 5.294 4.350 0.003 0.000 0.294 311 T C -0.562 174.282 174.700 0.239 0.000 1.119 311 T CA -0.680 61.465 62.100 0.075 0.000 1.007 311 T CB 2.952 71.803 68.868 -0.029 0.000 1.225 311 T HN 0.559 nan 8.240 nan 0.000 0.515 312 H N -1.171 117.935 119.070 0.060 0.000 2.948 312 H HA 0.756 5.313 4.556 0.002 0.000 0.315 312 H C -1.325 174.015 175.328 0.020 0.000 1.360 312 H CA -0.589 55.489 56.048 0.049 0.000 1.125 312 H CB 1.210 31.015 29.762 0.072 0.000 1.844 312 H HN 1.055 nan 8.280 nan 0.000 0.529 313 T N -1.210 113.296 114.554 -0.081 0.000 2.865 313 T HA 0.647 4.999 4.350 0.003 0.000 0.294 313 T C -0.536 174.179 174.700 0.026 0.000 1.119 313 T CA -0.472 61.554 62.100 -0.123 0.000 1.007 313 T CB 1.641 70.474 68.868 -0.059 0.000 1.225 313 T HN 1.072 nan 8.240 nan 0.000 0.515 314 S N 0.145 115.848 115.700 0.005 0.000 2.541 314 S HA 0.784 5.255 4.470 0.003 0.000 0.271 314 S C -1.051 173.541 174.600 -0.013 0.000 1.133 314 S CA -0.630 57.578 58.200 0.014 0.000 0.876 314 S CB 2.174 65.399 63.200 0.041 0.000 1.105 314 S HN 1.399 nan 8.310 nan 0.000 0.470 315 Q N 0.884 120.652 119.800 -0.055 0.000 2.813 315 Q HA 0.601 4.942 4.340 0.003 0.000 0.338 315 Q C -1.939 173.985 176.000 -0.125 0.000 0.785 315 Q CA -1.033 54.767 55.803 -0.005 0.000 0.834 315 Q CB 0.513 29.283 28.738 0.053 0.000 1.329 315 Q HN 0.675 nan 8.270 nan 0.000 0.511 316 Y N -0.156 120.161 120.300 0.029 0.000 2.587 316 Y HA 0.554 5.105 4.550 0.003 0.000 0.337 316 Y C -0.094 175.815 175.900 0.016 0.000 1.065 316 Y CA -1.109 57.006 58.100 0.026 0.000 1.126 316 Y CB 1.728 40.206 38.460 0.029 0.000 1.279 316 Y HN 0.465 nan 8.280 nan 0.000 0.489 317 I N 2.004 122.678 120.570 0.173 0.000 2.505 317 I HA -0.111 4.061 4.170 0.003 0.000 0.287 317 I C 0.541 176.708 176.117 0.084 0.000 1.104 317 I CA 0.089 61.442 61.300 0.088 0.000 1.387 317 I CB 0.380 38.406 38.000 0.044 0.000 1.404 317 I HN 0.842 nan 8.210 nan 0.000 0.528 318 c N 3.471 122.107 118.600 0.059 0.000 2.411 318 c HA -0.133 4.439 4.570 0.003 0.000 0.279 318 c C 1.915 176.000 174.090 -0.009 0.000 1.288 318 c CA 0.383 56.733 56.329 0.035 0.000 1.764 318 c CB -0.836 41.689 42.510 0.026 0.000 1.974 318 c HN 0.870 nan 8.230 nan 0.000 0.498 319 S N 1.668 117.354 115.700 -0.024 0.000 2.573 319 S HA -0.022 4.449 4.470 0.003 0.000 0.297 319 S C -0.685 173.847 174.600 -0.114 0.000 1.280 319 S CA -0.591 57.572 58.200 -0.061 0.000 1.061 319 S CB 0.677 63.840 63.200 -0.062 0.000 0.812 319 S HN 0.389 nan 8.310 nan 0.000 0.500 320 P HA -0.033 nan 4.420 nan 0.000 0.225 320 P C 0.137 177.312 177.300 -0.207 0.000 1.148 320 P CA 0.531 63.504 63.100 -0.212 0.000 0.779 320 P CB -0.130 31.475 31.700 -0.158 0.000 0.780 321 V N 2.674 122.498 119.914 -0.151 0.000 2.341 321 V HA 0.029 4.151 4.120 0.003 0.000 0.248 321 V C 1.003 177.011 176.094 -0.142 0.000 1.107 321 V CA -0.143 62.074 62.300 -0.138 0.000 1.069 321 V CB -0.900 30.853 31.823 -0.117 0.000 1.177 321 V HN -0.017 nan 8.190 nan 0.000 0.492 322 L N 4.733 125.859 121.223 -0.161 0.000 2.455 322 L HA 0.232 4.574 4.340 0.003 0.000 0.272 322 L C 1.373 178.180 176.870 -0.105 0.000 1.174 322 L CA 0.233 54.992 54.840 -0.136 0.000 0.869 322 L CB 0.783 42.753 42.059 -0.148 0.000 1.130 322 L HN 0.738 nan 8.230 nan 0.000 0.474 323 T N -3.696 110.807 114.554 -0.085 0.000 3.084 323 T HA 0.136 4.487 4.350 0.003 0.000 0.270 323 T C 0.266 174.929 174.700 -0.061 0.000 1.008 323 T CA -0.533 61.506 62.100 -0.101 0.000 0.900 323 T CB 0.161 68.941 68.868 -0.147 0.000 1.084 323 T HN 0.443 nan 8.240 nan 0.000 0.538 324 D N 1.919 122.308 120.400 -0.018 0.000 2.478 324 D HA 0.379 5.021 4.640 0.003 0.000 0.269 324 D C -0.493 175.820 176.300 0.021 0.000 1.232 324 D CA -0.416 53.593 54.000 0.014 0.000 1.059 324 D CB 1.097 41.924 40.800 0.044 0.000 1.104 324 D HN 0.319 nan 8.370 nan 0.000 0.566 325 N N 0.123 118.853 118.700 0.049 0.000 2.431 325 N HA 0.199 4.940 4.740 0.003 0.000 0.275 325 N C -3.017 172.540 175.510 0.078 0.000 1.091 325 N CA -1.140 51.947 53.050 0.062 0.000 0.922 325 N CB 2.553 41.089 38.487 0.080 0.000 1.666 325 N HN 0.092 nan 8.380 nan 0.000 0.484 326 P HA 0.161 nan 4.420 nan 0.000 0.271 326 P C -0.883 176.445 177.300 0.047 0.000 1.238 326 P CA 0.189 63.323 63.100 0.057 0.000 0.794 326 P CB 0.932 32.665 31.700 0.054 0.000 0.959 327 R N -1.484 119.038 120.500 0.038 0.000 2.712 327 R HA 0.627 4.969 4.340 0.003 0.000 0.272 327 R C -3.180 173.141 176.300 0.034 0.000 1.032 327 R CA -2.062 54.060 56.100 0.037 0.000 0.874 327 R CB 0.239 30.552 30.300 0.021 0.000 1.256 327 R HN 0.119 nan 8.270 nan 0.000 0.468 328 P HA 0.139 nan 4.420 nan 0.000 0.275 328 P C -0.786 176.526 177.300 0.020 0.000 1.266 328 P CA -0.645 62.486 63.100 0.051 0.000 0.793 328 P CB 0.433 32.197 31.700 0.107 0.000 1.074 329 N N 0.644 119.352 118.700 0.013 0.000 2.415 329 N HA 0.025 4.767 4.740 0.003 0.000 0.248 329 N C -0.296 175.188 175.510 -0.044 0.000 1.271 329 N CA 0.249 53.291 53.050 -0.014 0.000 0.913 329 N CB -0.130 38.352 38.487 -0.009 0.000 1.129 329 N HN 0.373 nan 8.380 nan 0.000 0.444 330 D N 1.918 122.273 120.400 -0.075 0.000 2.450 330 D HA 0.101 4.743 4.640 0.003 0.000 0.247 330 D C -1.399 174.832 176.300 -0.114 0.000 1.162 330 D CA -0.427 53.497 54.000 -0.127 0.000 0.879 330 D CB 0.412 41.144 40.800 -0.113 0.000 1.163 330 D HN 0.340 nan 8.370 nan 0.000 0.472 331 P HA 0.103 nan 4.420 nan 0.000 0.297 331 P C 0.548 177.788 177.300 -0.100 0.000 1.303 331 P CA -0.160 62.876 63.100 -0.107 0.000 0.753 331 P CB 0.556 32.178 31.700 -0.129 0.000 1.281 332 T N -4.292 110.227 114.554 -0.059 0.000 3.022 332 T HA 0.280 4.632 4.350 0.003 0.000 0.250 332 T C 0.667 175.336 174.700 -0.051 0.000 1.060 332 T CA -0.075 61.994 62.100 -0.052 0.000 1.013 332 T CB -0.301 68.549 68.868 -0.030 0.000 0.982 332 T HN 0.312 nan 8.240 nan 0.000 0.508 336 K N -0.702 119.746 120.400 0.080 0.000 2.443 336 K HA 0.470 4.792 4.320 0.003 0.000 0.252 336 K C -0.090 176.531 176.600 0.035 0.000 0.933 336 K CA -0.778 55.541 56.287 0.054 0.000 0.792 336 K CB 2.145 34.663 32.500 0.031 0.000 1.185 336 K HN 0.452 nan 8.250 nan 0.000 0.425 337 c N 1.484 120.112 118.600 0.046 0.000 2.504 337 c HA 0.046 4.618 4.570 0.003 0.000 0.279 337 c C 1.059 175.241 174.090 0.154 0.000 1.358 337 c CA 0.202 56.586 56.329 0.091 0.000 1.747 337 c CB -0.725 41.822 42.510 0.062 0.000 2.037 337 c HN 0.852 nan 8.230 nan 0.000 0.503 338 N N -0.047 118.714 118.700 0.102 0.000 2.299 338 N HA 0.184 4.925 4.740 0.003 0.000 0.246 338 N C -1.255 174.308 175.510 0.088 0.000 1.254 338 N CA 0.094 53.240 53.050 0.160 0.000 0.879 338 N CB 0.563 39.107 38.487 0.096 0.000 1.214 338 N HN 0.376 nan 8.380 nan 0.000 0.510 339 D N 0.041 120.330 120.400 -0.184 0.000 2.655 339 D HA 0.200 4.841 4.640 0.003 0.000 0.229 339 D C -2.854 172.895 176.300 -0.918 0.000 1.229 339 D CA -1.281 52.492 54.000 -0.379 0.000 0.807 339 D CB 2.883 43.547 40.800 -0.227 0.000 1.514 339 D HN -0.168 nan 8.370 nan 0.000 0.444 340 P HA 0.011 nan 4.420 nan 0.000 0.268 340 P C -0.710 176.338 177.300 -0.421 0.000 1.205 340 P CA -0.040 62.596 63.100 -0.773 0.000 0.771 340 P CB 0.348 31.813 31.700 -0.393 0.000 0.858 341 Y N 6.270 126.365 120.300 -0.342 0.000 2.359 341 Y HA 0.247 4.798 4.550 0.003 0.000 0.334 341 Y C -1.829 173.973 175.900 -0.163 0.000 1.058 341 Y CA -1.804 56.170 58.100 -0.210 0.000 1.244 341 Y CB 0.628 39.001 38.460 -0.144 0.000 1.187 341 Y HN 0.341 nan 8.280 nan 0.000 0.510 342 P HA 0.398 nan 4.420 nan 0.000 0.279 342 P C 0.042 177.228 177.300 -0.190 0.000 1.276 342 P CA 0.520 63.418 63.100 -0.336 0.000 0.801 342 P CB 1.921 33.398 31.700 -0.371 0.000 1.127 343 G N -0.623 108.111 108.800 -0.109 0.000 2.545 343 G HA2 -0.119 3.843 3.960 0.003 0.000 0.195 343 G HA3 -0.119 3.843 3.960 0.003 0.000 0.195 343 G C -0.072 174.822 174.900 -0.011 0.000 1.009 343 G CA -0.365 44.713 45.100 -0.037 0.000 0.703 343 G HN 0.607 nan 8.290 nan 0.000 0.479 344 N N 1.025 119.718 118.700 -0.010 0.000 2.397 344 N HA 0.407 5.148 4.740 0.003 0.000 0.291 344 N C -1.649 173.863 175.510 0.002 0.000 1.065 344 N CA -0.564 52.491 53.050 0.008 0.000 0.884 344 N CB 1.653 40.158 38.487 0.030 0.000 1.551 344 N HN 0.182 nan 8.380 nan 0.000 0.487 345 N N 0.510 119.220 118.700 0.017 0.000 2.404 345 N HA 0.320 5.062 4.740 0.003 0.000 0.297 345 N C -0.432 175.120 175.510 0.069 0.000 1.163 345 N CA -0.429 52.645 53.050 0.041 0.000 0.864 345 N CB 0.823 39.346 38.487 0.060 0.000 1.247 345 N HN 0.483 nan 8.380 nan 0.000 0.510 346 N N 0.200 118.964 118.700 0.107 0.000 2.686 346 N HA -0.260 4.481 4.740 0.003 0.000 0.261 346 N C -1.053 174.498 175.510 0.068 0.000 1.001 346 N CA 0.506 53.608 53.050 0.088 0.000 0.764 346 N CB -0.744 37.788 38.487 0.076 0.000 0.898 346 N HN 0.546 nan 8.380 nan 0.000 0.544 347 N N -0.661 118.083 118.700 0.073 0.000 3.533 347 N HA 0.705 5.447 4.740 0.003 0.000 0.229 347 N C -0.833 174.728 175.510 0.086 0.000 1.418 347 N CA 0.407 53.503 53.050 0.077 0.000 0.880 347 N CB 1.427 39.954 38.487 0.066 0.000 1.415 347 N HN 0.367 nan 8.380 nan 0.000 0.491 348 G N -0.761 108.097 108.800 0.097 0.000 2.324 348 G HA2 0.468 4.429 3.960 0.003 0.000 0.293 348 G HA3 0.468 4.429 3.960 0.003 0.000 0.293 348 G C -2.079 172.885 174.900 0.107 0.000 1.297 348 G CA 0.122 45.277 45.100 0.092 0.000 0.853 348 G HN 0.956 nan 8.290 nan 0.000 0.535 349 V N -0.163 119.791 119.914 0.066 0.000 2.888 349 V HA 0.757 4.879 4.120 0.003 0.000 0.309 349 V C -0.010 175.982 176.094 -0.170 0.000 1.114 349 V CA -0.883 61.437 62.300 0.033 0.000 0.940 349 V CB 1.810 33.728 31.823 0.158 0.000 1.021 349 V HN 1.050 nan 8.190 nan 0.000 0.426 350 K N 3.559 123.584 120.400 -0.625 0.000 2.448 350 K HA 0.545 4.867 4.320 0.003 0.000 0.278 350 K C 0.059 176.537 176.600 -0.204 0.000 1.009 350 K CA 0.911 56.873 56.287 -0.541 0.000 0.995 350 K CB 0.612 32.513 32.500 -0.999 0.000 0.917 350 K HN 1.027 nan 8.250 nan 0.000 0.481 351 G N 2.402 111.167 108.800 -0.058 0.000 2.827 351 G HA2 0.685 4.646 3.960 0.003 0.000 0.296 351 G HA3 0.685 4.646 3.960 0.003 0.000 0.296 351 G C -1.553 173.418 174.900 0.120 0.000 1.362 351 G CA -0.790 44.343 45.100 0.055 0.000 0.809 351 G HN 0.662 nan 8.290 nan 0.000 0.522 352 F N -1.439 118.468 119.950 -0.073 0.000 2.877 352 F HA 0.868 5.396 4.527 0.003 0.000 0.319 352 F C -0.530 175.213 175.800 -0.095 0.000 1.174 352 F CA -0.720 57.221 58.000 -0.098 0.000 0.903 352 F CB 1.487 40.404 39.000 -0.138 0.000 1.357 352 F HN 1.256 nan 8.300 nan 0.000 0.472 353 S N -0.565 114.994 115.700 -0.235 0.000 2.587 353 S HA 0.670 5.141 4.470 0.003 0.000 0.269 353 S C -2.463 172.093 174.600 -0.074 0.000 1.154 353 S CA -0.813 57.254 58.200 -0.221 0.000 0.824 353 S CB 1.467 64.594 63.200 -0.123 0.000 1.118 353 S HN 0.870 nan 8.310 nan 0.000 0.462 354 Y N 0.731 121.114 120.300 0.137 0.000 2.338 354 Y HA 0.554 5.105 4.550 0.002 0.000 0.328 354 Y C -0.584 175.414 175.900 0.164 0.000 0.965 354 Y CA -0.712 57.409 58.100 0.035 0.000 1.208 354 Y CB 1.624 40.071 38.460 -0.022 0.000 1.132 354 Y HN 0.597 nan 8.280 nan 0.000 0.469 355 L N 4.282 125.716 121.223 0.351 0.000 2.283 355 L HA 0.409 4.751 4.340 0.003 0.000 0.281 355 L C -0.545 176.484 176.870 0.266 0.000 1.033 355 L CA -0.186 54.810 54.840 0.260 0.000 0.848 355 L CB 0.831 43.010 42.059 0.200 0.000 1.226 355 L HN 0.554 nan 8.230 nan 0.000 0.429 356 D N 2.703 123.230 120.400 0.212 0.000 2.968 356 D HA 0.385 5.026 4.640 0.003 0.000 0.301 356 D C 0.763 177.137 176.300 0.123 0.000 1.226 356 D CA 0.615 54.723 54.000 0.179 0.000 0.746 356 D CB 0.692 41.611 40.800 0.198 0.000 1.278 356 D HN 0.611 nan 8.370 nan 0.000 0.544 357 G N 0.269 109.126 108.800 0.095 0.000 2.629 357 G HA2 -0.391 3.570 3.960 0.003 0.000 0.313 357 G HA3 -0.391 3.570 3.960 0.003 0.000 0.313 357 G C 1.425 176.355 174.900 0.051 0.000 1.217 357 G CA 1.449 46.587 45.100 0.063 0.000 0.994 357 G HN 1.004 nan 8.290 nan 0.000 0.549 358 V N -1.334 118.605 119.914 0.041 0.000 2.809 358 V HA 0.134 4.255 4.120 0.003 0.000 0.256 358 V C 1.677 177.795 176.094 0.040 0.000 1.080 358 V CA 2.566 64.880 62.300 0.024 0.000 1.102 358 V CB -0.505 31.331 31.823 0.021 0.000 0.705 358 V HN 0.668 nan 8.190 nan 0.000 0.475 359 N N 1.255 120.008 118.700 0.088 0.000 2.843 359 N HA 0.103 4.845 4.740 0.003 0.000 0.284 359 N C -0.258 175.398 175.510 0.243 0.000 1.274 359 N CA 0.177 53.323 53.050 0.160 0.000 1.045 359 N CB -0.681 37.881 38.487 0.125 0.000 1.370 359 N HN 0.565 nan 8.380 nan 0.000 0.525 360 T N 0.409 115.059 114.554 0.160 0.000 2.771 360 T HA 0.353 4.704 4.350 0.003 0.000 0.281 360 T C -0.929 173.867 174.700 0.160 0.000 0.982 360 T CA -0.221 61.992 62.100 0.188 0.000 0.978 360 T CB 0.521 69.437 68.868 0.081 0.000 0.930 360 T HN 0.189 nan 8.240 nan 0.000 0.447 361 W N 3.155 124.547 121.300 0.153 0.000 2.839 361 W HA 0.622 5.283 4.660 0.003 0.000 0.334 361 W C -1.010 175.520 176.519 0.019 0.000 1.064 361 W CA -0.821 56.618 57.345 0.156 0.000 1.236 361 W CB 1.162 30.848 29.460 0.376 0.000 1.405 361 W HN 0.351 nan 8.180 nan 0.000 0.478 362 L N 3.275 124.568 121.223 0.116 0.000 2.317 362 L HA 0.871 5.212 4.340 0.003 0.000 0.281 362 L C 0.691 177.387 176.870 -0.290 0.000 1.024 362 L CA -0.920 53.835 54.840 -0.143 0.000 0.810 362 L CB 1.265 43.240 42.059 -0.141 0.000 1.240 362 L HN 0.560 nan 8.230 nan 0.000 0.427 363 G N 2.112 110.545 108.800 -0.611 0.000 2.417 363 G HA2 0.831 4.793 3.960 0.003 0.000 0.334 363 G HA3 0.831 4.793 3.960 0.003 0.000 0.334 363 G C -1.021 173.526 174.900 -0.589 0.000 1.150 363 G CA -0.501 44.208 45.100 -0.652 0.000 0.923 363 G HN 0.789 nan 8.290 nan 0.000 0.485 364 R N -0.968 118.998 120.500 -0.890 0.000 2.765 364 R HA 0.518 4.859 4.340 0.003 0.000 0.277 364 R C -0.536 175.295 176.300 -0.782 0.000 1.028 364 R CA -0.793 54.928 56.100 -0.631 0.000 0.860 364 R CB 0.258 30.355 30.300 -0.338 0.000 1.270 364 R HN 0.677 nan 8.270 nan 0.000 0.484 365 T N -0.512 113.857 114.554 -0.308 0.000 2.898 365 T HA 0.284 4.635 4.350 0.003 0.000 0.301 365 T C 1.433 176.059 174.700 -0.124 0.000 1.049 365 T CA -0.685 61.349 62.100 -0.110 0.000 1.095 365 T CB 0.635 69.544 68.868 0.068 0.000 0.976 365 T HN 0.547 nan 8.240 nan 0.000 0.539 366 I N 0.788 121.320 120.570 -0.063 0.000 2.277 366 I HA -0.035 4.136 4.170 0.003 0.000 0.243 366 I C 1.992 178.093 176.117 -0.026 0.000 1.094 366 I CA 0.541 61.809 61.300 -0.053 0.000 1.393 366 I CB -0.314 37.670 38.000 -0.027 0.000 1.078 366 I HN 0.701 nan 8.210 nan 0.000 0.417 367 S N 1.381 117.083 115.700 0.004 0.000 2.560 367 S HA 0.070 4.542 4.470 0.003 0.000 0.284 367 S C 1.085 175.698 174.600 0.021 0.000 1.327 367 S CA -0.396 57.816 58.200 0.019 0.000 1.055 367 S CB 0.558 63.788 63.200 0.050 0.000 0.868 367 S HN 0.336 nan 8.310 nan 0.000 0.506 368 I N 2.089 122.669 120.570 0.017 0.000 3.603 368 I HA 0.337 4.509 4.170 0.003 0.000 0.297 368 I C 1.494 177.633 176.117 0.036 0.000 1.269 368 I CA 0.537 61.847 61.300 0.017 0.000 1.361 368 I CB -0.224 37.780 38.000 0.006 0.000 1.063 368 I HN 0.552 nan 8.210 nan 0.000 0.448 369 A N 0.999 123.849 122.820 0.049 0.000 1.993 369 A HA 0.351 4.672 4.320 0.003 0.000 0.207 369 A C 1.269 178.906 177.584 0.088 0.000 1.224 369 A CA 0.789 52.862 52.037 0.061 0.000 0.749 369 A CB -0.163 18.870 19.000 0.056 0.000 0.884 369 A HN 0.565 nan 8.150 nan 0.000 0.467 370 S N -1.422 114.350 115.700 0.120 0.000 2.697 370 S HA 0.582 5.054 4.470 0.003 0.000 0.289 370 S C -0.694 174.034 174.600 0.214 0.000 1.149 370 S CA -0.835 57.469 58.200 0.174 0.000 0.850 370 S CB 0.886 64.235 63.200 0.248 0.000 1.151 370 S HN 0.230 nan 8.310 nan 0.000 0.491 371 R N 1.211 121.869 120.500 0.263 0.000 3.247 371 R HA 0.434 4.776 4.340 0.003 0.000 0.212 371 R C -0.406 176.154 176.300 0.434 0.000 1.604 371 R CA -0.024 56.255 56.100 0.298 0.000 1.279 371 R CB -0.028 30.425 30.300 0.255 0.000 1.277 371 R HN 0.515 nan 8.270 nan 0.000 0.669 372 S N 0.829 116.710 115.700 0.302 0.000 2.571 372 S HA 0.645 5.117 4.470 0.003 0.000 0.284 372 S C -0.185 174.480 174.600 0.108 0.000 1.128 372 S CA 0.130 58.437 58.200 0.178 0.000 0.970 372 S CB 1.431 64.670 63.200 0.066 0.000 1.039 372 S HN 0.839 nan 8.310 nan 0.000 0.485 373 G N 2.645 111.499 108.800 0.091 0.000 2.880 373 G HA2 -0.103 3.859 3.960 0.003 0.000 0.617 373 G HA3 -0.103 3.859 3.960 0.003 0.000 0.617 373 G C -1.326 173.697 174.900 0.206 0.000 1.493 373 G CA -0.058 45.104 45.100 0.103 0.000 0.916 373 G HN 1.303 nan 8.290 nan 0.000 0.553 374 Y N 0.518 120.862 120.300 0.074 0.000 2.424 374 Y HA 0.530 5.081 4.550 0.003 0.000 0.323 374 Y C -0.307 175.637 175.900 0.073 0.000 1.174 374 Y CA -0.118 58.028 58.100 0.077 0.000 1.060 374 Y CB 1.530 40.064 38.460 0.124 0.000 1.314 374 Y HN 1.072 nan 8.280 nan 0.000 0.439 375 E N 4.932 124.923 120.200 -0.347 0.000 2.408 375 E HA 0.614 4.966 4.350 0.003 0.000 0.275 375 E C -1.699 174.775 176.600 -0.209 0.000 0.935 375 E CA -1.307 55.025 56.400 -0.113 0.000 0.775 375 E CB 2.380 32.040 29.700 -0.068 0.000 1.277 375 E HN 0.344 nan 8.360 nan 0.000 0.455 376 M N 2.446 122.051 119.600 0.008 0.000 2.227 376 M HA 0.446 4.927 4.480 0.003 0.000 0.335 376 M C -1.068 175.430 176.300 0.330 0.000 1.053 376 M CA -0.696 54.658 55.300 0.089 0.000 0.973 376 M CB 0.905 33.515 32.600 0.017 0.000 1.623 376 M HN 0.599 nan 8.290 nan 0.000 0.434 377 L N 2.722 124.073 121.223 0.215 0.000 2.356 377 L HA 0.510 4.851 4.340 0.003 0.000 0.277 377 L C 0.134 176.860 176.870 -0.240 0.000 0.996 377 L CA -0.702 54.142 54.840 0.007 0.000 0.822 377 L CB 2.246 44.259 42.059 -0.076 0.000 1.256 377 L HN 0.615 nan 8.230 nan 0.000 0.413 378 K N 3.077 122.997 120.400 -0.800 0.000 2.310 378 K HA 0.431 4.753 4.320 0.003 0.000 0.290 378 K C -1.188 175.106 176.600 -0.510 0.000 1.077 378 K CA -0.325 55.251 56.287 -1.184 0.000 0.922 378 K CB 0.822 32.379 32.500 -1.572 0.000 1.057 378 K HN 0.391 nan 8.250 nan 0.000 0.479 379 V N 7.579 127.295 119.914 -0.330 0.000 2.327 379 V HA 0.231 4.353 4.120 0.003 0.000 0.272 379 V C -2.356 173.660 176.094 -0.131 0.000 1.019 379 V CA -2.097 60.092 62.300 -0.186 0.000 0.814 379 V CB 1.042 32.788 31.823 -0.128 0.000 1.040 379 V HN 0.798 nan 8.190 nan 0.000 0.440 380 P HA 0.127 nan 4.420 nan 0.000 0.263 380 P C 0.506 177.785 177.300 -0.035 0.000 1.195 380 P CA 0.537 63.596 63.100 -0.068 0.000 0.762 380 P CB 0.166 31.830 31.700 -0.061 0.000 0.799 381 N N 1.487 120.183 118.700 -0.006 0.000 2.741 381 N HA -0.256 4.485 4.740 0.003 0.000 0.250 381 N C 1.077 176.589 175.510 0.004 0.000 1.115 381 N CA 1.018 54.073 53.050 0.008 0.000 0.724 381 N CB -1.519 36.970 38.487 0.004 0.000 1.090 381 N HN 0.506 nan 8.380 nan 0.000 0.558 382 A N 0.556 123.374 122.820 -0.003 0.000 1.927 382 A HA -0.197 4.125 4.320 0.003 0.000 0.220 382 A C 2.294 179.884 177.584 0.009 0.000 1.185 382 A CA 1.902 53.933 52.037 -0.010 0.000 0.639 382 A CB -0.381 18.609 19.000 -0.017 0.000 0.820 382 A HN 0.336 nan 8.150 nan 0.000 0.451 383 L N 0.094 121.334 121.223 0.029 0.000 2.079 383 L HA -0.136 4.206 4.340 0.003 0.000 0.210 383 L C 2.426 179.317 176.870 0.035 0.000 1.081 383 L CA 2.957 57.821 54.840 0.039 0.000 0.752 383 L CB -0.491 41.598 42.059 0.051 0.000 0.896 383 L HN 0.592 nan 8.230 nan 0.000 0.433 384 T N -5.304 109.267 114.554 0.027 0.000 2.985 384 T HA 0.138 4.489 4.350 0.003 0.000 0.254 384 T C 0.465 175.174 174.700 0.015 0.000 1.021 384 T CA -0.062 62.052 62.100 0.024 0.000 0.957 384 T CB -0.156 68.726 68.868 0.023 0.000 1.047 384 T HN 0.219 nan 8.240 nan 0.000 0.511 385 D N 3.038 123.442 120.400 0.007 0.000 2.427 385 D HA 0.200 4.841 4.640 0.003 0.000 0.226 385 D C 0.247 176.541 176.300 -0.010 0.000 1.076 385 D CA -0.594 53.404 54.000 -0.003 0.000 0.849 385 D CB 1.162 41.956 40.800 -0.009 0.000 1.052 385 D HN 0.246 nan 8.370 nan 0.000 0.515 386 D N 2.583 122.980 120.400 -0.007 0.000 2.371 386 D HA -0.083 4.558 4.640 0.003 0.000 0.234 386 D C 0.418 176.702 176.300 -0.027 0.000 1.049 386 D CA 0.546 54.538 54.000 -0.013 0.000 0.907 386 D CB 0.089 40.890 40.800 0.000 0.000 0.891 386 D HN 0.345 nan 8.370 nan 0.000 0.531 387 K N -0.251 120.131 120.400 -0.029 0.000 2.520 387 K HA 0.095 4.416 4.320 0.003 0.000 0.206 387 K C -0.062 176.512 176.600 -0.044 0.000 1.122 387 K CA -0.177 56.088 56.287 -0.037 0.000 1.045 387 K CB 1.007 33.491 32.500 -0.027 0.000 0.932 387 K HN 0.115 nan 8.250 nan 0.000 0.571 388 S N 1.653 117.326 115.700 -0.045 0.000 2.537 388 S HA 0.168 4.639 4.470 0.003 0.000 0.286 388 S C 0.009 174.569 174.600 -0.067 0.000 1.299 388 S CA -0.169 58.000 58.200 -0.052 0.000 1.067 388 S CB 0.892 64.064 63.200 -0.047 0.000 0.864 388 S HN -0.017 nan 8.310 nan 0.000 0.494 389 K N 2.016 122.374 120.400 -0.070 0.000 2.433 389 K HA 0.577 4.898 4.320 0.003 0.000 0.252 389 K C -3.074 173.471 176.600 -0.092 0.000 1.015 389 K CA -2.321 53.919 56.287 -0.078 0.000 0.860 389 K CB 1.265 33.726 32.500 -0.065 0.000 1.359 389 K HN 0.312 nan 8.250 nan 0.000 0.452 390 P HA 0.121 nan 4.420 nan 0.000 0.275 390 P C 0.317 177.548 177.300 -0.114 0.000 1.228 390 P CA 0.072 63.097 63.100 -0.125 0.000 0.786 390 P CB 0.586 32.222 31.700 -0.106 0.000 0.927 391 T N -1.740 112.722 114.554 -0.153 0.000 2.975 391 T HA 0.224 4.575 4.350 0.003 0.000 0.257 391 T C 0.337 174.980 174.700 -0.096 0.000 1.003 391 T CA 0.032 62.066 62.100 -0.111 0.000 0.932 391 T CB 0.275 69.079 68.868 -0.107 0.000 1.087 391 T HN 0.454 nan 8.240 nan 0.000 0.512 395 Q N -0.366 119.708 119.800 0.456 0.000 2.284 395 Q HA 0.565 4.907 4.340 0.003 0.000 0.269 395 Q C -1.121 175.058 176.000 0.299 0.000 1.026 395 Q CA -0.554 55.490 55.803 0.402 0.000 0.831 395 Q CB 2.071 31.122 28.738 0.523 0.000 1.322 395 Q HN 0.546 nan 8.270 nan 0.000 0.419 396 T N 4.917 119.625 114.554 0.258 0.000 2.817 396 T HA 0.263 4.615 4.350 0.003 0.000 0.293 396 T C 0.898 175.775 174.700 0.296 0.000 0.964 396 T CA -0.337 61.895 62.100 0.220 0.000 1.085 396 T CB 0.452 69.418 68.868 0.163 0.000 0.921 396 T HN 0.472 nan 8.240 nan 0.000 0.502 397 I N 2.609 123.374 120.570 0.326 0.000 3.039 397 I HA 0.194 4.366 4.170 0.003 0.000 0.270 397 I C 0.542 176.885 176.117 0.377 0.000 1.150 397 I CA 0.685 62.245 61.300 0.435 0.000 1.448 397 I CB -0.180 38.134 38.000 0.524 0.000 1.197 397 I HN 0.293 nan 8.210 nan 0.000 0.450 398 V N 2.780 122.874 119.914 0.300 0.000 2.686 398 V HA 0.381 4.502 4.120 0.003 0.000 0.306 398 V C -0.008 176.160 176.094 0.124 0.000 1.065 398 V CA -0.791 61.634 62.300 0.208 0.000 0.894 398 V CB 2.794 34.761 31.823 0.241 0.000 1.004 398 V HN 0.028 nan 8.190 nan 0.000 0.424 399 L N 2.721 123.973 121.223 0.049 0.000 2.461 399 L HA 0.215 4.556 4.340 0.003 0.000 0.272 399 L C 1.738 178.592 176.870 -0.028 0.000 1.197 399 L CA 0.250 55.093 54.840 0.005 0.000 0.836 399 L CB 0.109 42.150 42.059 -0.030 0.000 1.105 399 L HN 0.791 nan 8.230 nan 0.000 0.477 400 N N 0.283 118.961 118.700 -0.037 0.000 2.519 400 N HA -0.131 4.610 4.740 0.003 0.000 0.186 400 N C 0.882 176.295 175.510 -0.161 0.000 1.062 400 N CA 1.083 54.090 53.050 -0.071 0.000 0.910 400 N CB 0.262 38.718 38.487 -0.051 0.000 0.958 400 N HN 0.804 nan 8.380 nan 0.000 0.445 401 T N -2.976 111.477 114.554 -0.168 0.000 3.188 401 T HA 0.209 4.561 4.350 0.003 0.000 0.250 401 T C -0.295 174.195 174.700 -0.349 0.000 1.077 401 T CA -0.252 61.699 62.100 -0.247 0.000 0.967 401 T CB 0.294 69.066 68.868 -0.160 0.000 1.006 401 T HN -0.037 nan 8.240 nan 0.000 0.552 402 D N 0.237 120.439 120.400 -0.329 0.000 2.671 402 D HA 0.285 4.927 4.640 0.003 0.000 0.232 402 D C -0.963 175.153 176.300 -0.307 0.000 1.114 402 D CA -0.665 53.142 54.000 -0.322 0.000 0.858 402 D CB 1.562 42.301 40.800 -0.103 0.000 1.544 402 D HN 0.344 nan 8.370 nan 0.000 0.471 403 W N 1.494 122.829 121.300 0.059 0.000 2.266 403 W HA 0.213 4.875 4.660 0.002 0.000 0.317 403 W C 1.392 177.971 176.519 0.100 0.000 1.310 403 W CA -0.296 57.091 57.345 0.069 0.000 1.207 403 W CB 0.826 30.315 29.460 0.049 0.000 1.199 403 W HN 0.282 nan 8.180 nan 0.000 0.544 404 S N 2.195 118.140 115.700 0.408 0.000 3.362 404 S HA 0.979 5.451 4.470 0.003 0.000 0.235 404 S C 0.287 175.061 174.600 0.290 0.000 1.026 404 S CA -0.086 58.302 58.200 0.314 0.000 1.257 404 S CB 1.312 64.724 63.200 0.353 0.000 1.187 404 S HN 0.869 nan 8.310 nan 0.000 0.660 405 G N -0.769 108.205 108.800 0.289 0.000 2.513 405 G HA2 0.306 4.267 3.960 0.003 0.000 0.182 405 G HA3 0.306 4.267 3.960 0.003 0.000 0.182 405 G C -1.632 173.508 174.900 0.399 0.000 1.190 405 G CA -0.742 44.536 45.100 0.297 0.000 0.987 405 G HN 0.542 nan 8.290 nan 0.000 0.479 406 Y N 1.528 121.925 120.300 0.162 0.000 2.511 406 Y HA 0.501 5.053 4.550 0.002 0.000 0.347 406 Y C 1.281 177.245 175.900 0.106 0.000 1.257 406 Y CA -0.218 57.987 58.100 0.175 0.000 1.469 406 Y CB 0.884 39.481 38.460 0.229 0.000 1.353 406 Y HN 0.867 nan 8.280 nan 0.000 0.617 407 S N -0.502 115.264 115.700 0.111 0.000 2.550 407 S HA 0.914 5.386 4.470 0.003 0.000 0.270 407 S C -0.551 173.831 174.600 -0.362 0.000 1.145 407 S CA -0.402 57.631 58.200 -0.278 0.000 0.852 407 S CB 2.067 65.221 63.200 -0.077 0.000 1.119 407 S HN 1.056 nan 8.310 nan 0.000 0.465 408 G N 0.476 108.620 108.800 -1.094 0.000 2.608 408 G HA2 0.672 4.633 3.960 0.003 0.000 0.291 408 G HA3 0.672 4.633 3.960 0.003 0.000 0.291 408 G C -1.014 173.505 174.900 -0.636 0.000 1.425 408 G CA -0.319 44.463 45.100 -0.530 0.000 0.787 408 G HN 1.415 nan 8.290 nan 0.000 0.484 409 S N -1.005 114.562 115.700 -0.222 0.000 2.608 409 S HA 0.914 5.385 4.470 0.003 0.000 0.291 409 S C -0.658 174.111 174.600 0.282 0.000 1.146 409 S CA -0.610 57.532 58.200 -0.098 0.000 1.043 409 S CB 1.461 64.580 63.200 -0.135 0.000 1.037 409 S HN 1.878 nan 8.310 nan 0.000 0.520 410 F N -1.593 118.423 119.950 0.110 0.000 2.744 410 F HA 0.769 5.297 4.527 0.002 0.000 0.311 410 F C -1.620 174.237 175.800 0.095 0.000 1.144 410 F CA -1.290 56.781 58.000 0.119 0.000 0.938 410 F CB 1.055 40.132 39.000 0.129 0.000 1.292 410 F HN 0.617 nan 8.300 nan 0.000 0.444 411 M N 1.999 121.600 119.600 0.002 0.000 2.569 411 M HA 0.288 4.770 4.480 0.003 0.000 0.279 411 M C -1.177 175.151 176.300 0.047 0.000 1.253 411 M CA -0.661 54.540 55.300 -0.164 0.000 0.867 411 M CB 2.360 34.877 32.600 -0.140 0.000 1.727 411 M HN 0.896 nan 8.290 nan 0.000 0.467 412 D N 0.814 121.235 120.400 0.034 0.000 2.311 412 D HA 0.863 5.504 4.640 0.003 0.000 0.284 412 D C -0.736 175.577 176.300 0.021 0.000 1.182 412 D CA 0.424 54.537 54.000 0.189 0.000 1.111 412 D CB 1.040 41.983 40.800 0.238 0.000 1.176 412 D HN 0.896 nan 8.370 nan 0.000 0.539 413 A N -1.326 121.629 122.820 0.225 0.000 2.543 413 A HA 0.235 4.557 4.320 0.003 0.000 0.566 413 A C -0.649 177.014 177.584 0.130 0.000 0.505 413 A CA -0.555 51.586 52.037 0.172 0.000 0.359 413 A CB -0.692 18.396 19.000 0.147 0.000 3.106 413 A HN 0.350 nan 8.150 nan 0.000 0.489 414 E N 0.060 120.319 120.200 0.097 0.000 2.405 414 E HA 0.607 4.958 4.350 0.003 0.000 0.253 414 E C 0.843 177.469 176.600 0.043 0.000 1.257 414 E CA 0.864 57.304 56.400 0.067 0.000 0.960 414 E CB 0.630 30.361 29.700 0.052 0.000 1.077 414 E HN 2.485 nan 8.360 nan 0.000 0.512 415 G N 0.483 109.296 108.800 0.020 0.000 2.655 415 G HA2 -0.185 3.777 3.960 0.003 0.000 0.680 415 G HA3 -0.185 3.777 3.960 0.003 0.000 0.680 415 G C -0.107 174.774 174.900 -0.031 0.000 1.302 415 G CA -0.147 44.950 45.100 -0.004 0.000 0.872 415 G HN 0.402 nan 8.290 nan 0.000 0.540 416 E N -0.964 119.204 120.200 -0.054 0.000 2.474 416 E HA 0.357 4.709 4.350 0.003 0.000 0.195 416 E C 0.999 177.508 176.600 -0.151 0.000 1.039 416 E CA 0.872 57.219 56.400 -0.088 0.000 0.881 416 E CB 0.151 29.812 29.700 -0.065 0.000 0.970 416 E HN 1.072 nan 8.360 nan 0.000 0.486 417 c N -1.625 116.886 118.600 -0.149 0.000 3.171 417 c HA 0.592 5.163 4.570 0.003 0.000 0.308 417 c C -0.915 173.101 174.090 -0.124 0.000 1.334 417 c CA -1.510 54.700 56.329 -0.199 0.000 1.473 417 c CB 0.184 42.625 42.510 -0.116 0.000 1.866 417 c HN -0.012 nan 8.230 nan 0.000 0.465 418 Y N 0.855 121.126 120.300 -0.049 0.000 2.336 418 Y HA 0.536 5.087 4.550 0.002 0.000 0.335 418 Y C 0.975 176.802 175.900 -0.122 0.000 1.046 418 Y CA -0.306 57.754 58.100 -0.065 0.000 1.198 418 Y CB 0.542 38.985 38.460 -0.028 0.000 1.182 418 Y HN 0.737 nan 8.280 nan 0.000 0.502 419 R N 2.906 123.416 120.500 0.018 0.000 2.210 419 R HA 0.592 4.933 4.340 0.003 0.000 0.338 419 R C -0.321 175.815 176.300 -0.273 0.000 1.062 419 R CA -0.554 55.459 56.100 -0.145 0.000 0.902 419 R CB 0.180 30.412 30.300 -0.113 0.000 1.050 419 R HN 0.846 nan 8.270 nan 0.000 0.461 420 A N 4.182 126.744 122.820 -0.430 0.000 2.567 420 A HA 0.174 4.495 4.320 0.003 0.000 0.240 420 A C -0.326 176.998 177.584 -0.433 0.000 1.053 420 A CA -0.078 51.542 52.037 -0.695 0.000 0.755 420 A CB -0.031 18.164 19.000 -1.343 0.000 0.978 420 A HN 0.877 nan 8.150 nan 0.000 0.507 421 c N 1.032 119.363 118.600 -0.449 0.000 3.080 421 c HA 0.944 5.515 4.570 0.003 0.000 0.307 421 c C -0.574 173.253 174.090 -0.438 0.000 1.311 421 c CA -0.479 55.465 56.329 -0.642 0.000 1.533 421 c CB 1.164 42.709 42.510 -1.607 0.000 1.970 421 c HN 1.049 nan 8.230 nan 0.000 0.467 422 F N -0.287 119.375 119.950 -0.480 0.000 2.713 422 F HA 0.774 5.302 4.527 0.002 0.000 0.311 422 F C -1.389 174.354 175.800 -0.095 0.000 1.141 422 F CA -1.223 56.492 58.000 -0.475 0.000 0.939 422 F CB 0.824 39.139 39.000 -1.141 0.000 1.325 422 F HN 0.712 nan 8.300 nan 0.000 0.453 423 Y N -0.171 120.157 120.300 0.045 0.000 2.570 423 Y HA 0.894 5.446 4.550 0.002 0.000 0.345 423 Y C -1.932 173.975 175.900 0.011 0.000 1.014 423 Y CA -2.001 56.059 58.100 -0.066 0.000 1.063 423 Y CB 1.626 40.019 38.460 -0.111 0.000 1.272 423 Y HN 0.595 nan 8.280 nan 0.000 0.477 424 V N 2.003 121.912 119.914 -0.009 0.000 2.588 424 V HA 0.316 4.438 4.120 0.003 0.000 0.304 424 V C -0.564 175.603 176.094 0.121 0.000 1.042 424 V CA -1.016 61.228 62.300 -0.092 0.000 0.877 424 V CB 1.540 33.202 31.823 -0.269 0.000 0.996 424 V HN 0.894 nan 8.190 nan 0.000 0.425 425 E N 4.576 124.896 120.200 0.200 0.000 2.229 425 E HA 0.403 4.755 4.350 0.003 0.000 0.283 425 E C -1.171 175.522 176.600 0.155 0.000 1.030 425 E CA -0.531 55.987 56.400 0.197 0.000 0.836 425 E CB 0.946 30.792 29.700 0.243 0.000 1.068 425 E HN 0.651 nan 8.360 nan 0.000 0.401 426 L N 7.111 128.415 121.223 0.136 0.000 2.314 426 L HA 0.367 4.708 4.340 0.003 0.000 0.275 426 L C -0.053 176.911 176.870 0.157 0.000 1.068 426 L CA -0.556 54.384 54.840 0.167 0.000 0.894 426 L CB 0.263 42.418 42.059 0.160 0.000 1.275 426 L HN 0.526 nan 8.230 nan 0.000 0.432 427 I N 3.742 124.403 120.570 0.152 0.000 2.556 427 I HA 0.185 4.357 4.170 0.003 0.000 0.284 427 I C 0.292 176.447 176.117 0.063 0.000 1.114 427 I CA -0.008 61.337 61.300 0.075 0.000 1.418 427 I CB 0.270 38.268 38.000 -0.004 0.000 1.394 427 I HN 0.490 nan 8.210 nan 0.000 0.552 428 R N 4.289 124.830 120.500 0.068 0.000 2.750 428 R HA 0.771 5.113 4.340 0.003 0.000 0.281 428 R C 0.175 176.463 176.300 -0.019 0.000 0.972 428 R CA -0.429 55.712 56.100 0.068 0.000 0.912 428 R CB 1.533 31.977 30.300 0.239 0.000 1.187 428 R HN 0.908 nan 8.270 nan 0.000 0.464 429 G N 1.787 110.381 108.800 -0.343 0.000 2.466 429 G HA2 -0.235 3.726 3.960 0.003 0.000 0.218 429 G HA3 -0.235 3.726 3.960 0.003 0.000 0.218 429 G C -0.870 173.733 174.900 -0.496 0.000 1.237 429 G CA -0.725 43.975 45.100 -0.667 0.000 0.954 429 G HN 0.500 nan 8.290 nan 0.000 0.580 430 R N 1.704 121.947 120.500 -0.428 0.000 2.594 430 R HA 0.341 4.682 4.340 0.003 0.000 0.272 430 R C -1.174 174.956 176.300 -0.284 0.000 1.074 430 R CA -0.660 55.233 56.100 -0.346 0.000 1.105 430 R CB 1.006 31.129 30.300 -0.295 0.000 1.008 430 R HN 0.431 nan 8.270 nan 0.000 0.472 431 P HA -0.002 nan 4.420 nan 0.000 0.239 431 P C 0.148 177.250 177.300 -0.330 0.000 1.188 431 P CA 0.612 63.548 63.100 -0.272 0.000 0.794 431 P CB 0.477 32.060 31.700 -0.195 0.000 0.937 432 K N 0.877 120.996 120.400 -0.467 0.000 2.097 432 K HA -0.024 4.298 4.320 0.003 0.000 0.205 432 K C 0.738 177.097 176.600 -0.402 0.000 1.050 432 K CA 0.980 56.935 56.287 -0.553 0.000 0.938 432 K CB -0.148 31.600 32.500 -1.254 0.000 0.718 432 K HN 0.421 nan 8.250 nan 0.000 0.442 433 E N 1.947 121.885 120.200 -0.436 0.000 2.546 433 E HA 0.024 4.375 4.350 0.003 0.000 0.227 433 E C -0.540 175.811 176.600 -0.415 0.000 1.009 433 E CA -0.222 55.978 56.400 -0.332 0.000 0.813 433 E CB 0.672 30.188 29.700 -0.307 0.000 1.269 433 E HN 0.150 nan 8.360 nan 0.000 0.432 434 D N 1.522 121.703 120.400 -0.365 0.000 2.328 434 D HA -0.071 4.570 4.640 0.003 0.000 0.226 434 D C 0.922 176.917 176.300 -0.508 0.000 1.066 434 D CA 0.094 53.823 54.000 -0.452 0.000 0.861 434 D CB 0.203 40.767 40.800 -0.393 0.000 0.912 434 D HN 0.133 nan 8.370 nan 0.000 0.521 435 K N 0.078 120.240 120.400 -0.396 0.000 2.288 435 K HA 0.021 4.343 4.320 0.003 0.000 0.201 435 K C 0.856 177.213 176.600 -0.405 0.000 1.048 435 K CA 0.600 56.688 56.287 -0.332 0.000 0.956 435 K CB 0.299 32.687 32.500 -0.188 0.000 0.746 435 K HN 0.248 nan 8.250 nan 0.000 0.461 436 V N -3.315 116.264 119.914 -0.559 0.000 2.850 436 V HA 0.264 4.385 4.120 0.003 0.000 0.315 436 V C -0.032 175.625 176.094 -0.729 0.000 1.064 436 V CA -1.019 60.897 62.300 -0.641 0.000 0.979 436 V CB 1.134 32.255 31.823 -1.171 0.000 1.039 436 V HN 0.181 nan 8.190 nan 0.000 0.452 437 W N 1.196 122.276 121.300 -0.366 0.000 3.290 437 W HA 0.344 5.005 4.660 0.002 0.000 0.287 437 W C 0.715 177.155 176.519 -0.132 0.000 1.288 437 W CA -0.516 56.709 57.345 -0.200 0.000 1.725 437 W CB 0.279 29.702 29.460 -0.061 0.000 1.103 437 W HN 0.789 nan 8.180 nan 0.000 0.670 438 W N -0.411 120.911 121.300 0.037 0.000 2.594 438 W HA 0.781 5.442 4.660 0.003 0.000 0.365 438 W C -0.778 175.668 176.519 -0.121 0.000 1.196 438 W CA -1.007 56.315 57.345 -0.038 0.000 1.258 438 W CB 0.322 29.748 29.460 -0.056 0.000 1.405 438 W HN -0.527 nan 8.180 nan 0.000 0.640 439 T N 1.419 116.191 114.554 0.364 0.000 2.928 439 T HA 0.413 4.764 4.350 0.003 0.000 0.296 439 T C -0.900 173.947 174.700 0.246 0.000 1.000 439 T CA -0.206 62.022 62.100 0.213 0.000 0.989 439 T CB 2.083 70.956 68.868 0.007 0.000 1.005 439 T HN 0.532 nan 8.240 nan 0.000 0.442 440 S N 2.101 117.948 115.700 0.245 0.000 2.929 440 S HA 0.806 5.278 4.470 0.003 0.000 0.311 440 S C -1.780 172.850 174.600 0.050 0.000 1.213 440 S CA -0.696 57.535 58.200 0.053 0.000 0.908 440 S CB 1.232 64.347 63.200 -0.142 0.000 1.287 440 S HN 0.959 nan 8.310 nan 0.000 0.594 441 N N -0.386 118.317 118.700 0.005 0.000 3.227 441 N HA 0.375 5.116 4.740 0.003 0.000 0.241 441 N C -1.541 173.987 175.510 0.031 0.000 1.480 441 N CA -0.293 52.781 53.050 0.041 0.000 0.886 441 N CB 1.059 39.570 38.487 0.039 0.000 1.406 441 N HN 0.734 nan 8.380 nan 0.000 0.514 442 S N -0.510 115.230 115.700 0.068 0.000 2.745 442 S HA 0.809 5.280 4.470 0.003 0.000 0.306 442 S C -0.686 173.952 174.600 0.062 0.000 1.137 442 S CA -0.780 57.466 58.200 0.076 0.000 0.900 442 S CB 1.392 64.652 63.200 0.101 0.000 1.176 442 S HN 0.544 nan 8.310 nan 0.000 0.520 443 I N 0.851 121.441 120.570 0.033 0.000 2.608 443 I HA 0.675 4.846 4.170 0.003 0.000 0.295 443 I C -1.095 174.994 176.117 -0.045 0.000 1.049 443 I CA -1.138 60.110 61.300 -0.086 0.000 1.063 443 I CB 2.088 39.801 38.000 -0.478 0.000 1.248 443 I HN 0.540 nan 8.210 nan 0.000 0.424 444 V N 4.992 124.880 119.914 -0.042 0.000 2.735 444 V HA 0.795 4.917 4.120 0.003 0.000 0.310 444 V C -0.670 175.354 176.094 -0.116 0.000 1.061 444 V CA -0.041 62.225 62.300 -0.057 0.000 0.913 444 V CB 2.220 34.033 31.823 -0.017 0.000 1.005 444 V HN 0.891 nan 8.190 nan 0.000 0.428 445 S N 7.641 123.261 115.700 -0.133 0.000 2.546 445 S HA 0.855 5.327 4.470 0.003 0.000 0.274 445 S C -1.072 173.354 174.600 -0.290 0.000 1.121 445 S CA -0.938 57.162 58.200 -0.166 0.000 0.887 445 S CB 2.071 65.389 63.200 0.196 0.000 1.094 445 S HN 0.711 nan 8.310 nan 0.000 0.474 446 M N 1.219 120.405 119.600 -0.690 0.000 2.658 446 M HA 0.642 5.124 4.480 0.003 0.000 0.295 446 M C -1.020 174.948 176.300 -0.553 0.000 1.248 446 M CA -0.426 54.521 55.300 -0.589 0.000 0.843 446 M CB 1.496 33.718 32.600 -0.631 0.000 1.749 446 M HN 0.853 nan 8.290 nan 0.000 0.464 447 c N 0.168 118.475 118.600 -0.489 0.000 3.080 447 c HA 0.705 5.277 4.570 0.003 0.000 0.307 447 c C 0.442 174.285 174.090 -0.411 0.000 1.311 447 c CA -0.758 55.303 56.329 -0.447 0.000 1.533 447 c CB 2.198 44.362 42.510 -0.577 0.000 1.970 447 c HN 1.003 nan 8.230 nan 0.000 0.467 448 S N 0.994 116.388 115.700 -0.510 0.000 2.603 448 S HA 0.601 5.072 4.470 0.003 0.000 0.268 448 S C -0.339 174.027 174.600 -0.389 0.000 1.317 448 S CA -0.243 57.448 58.200 -0.849 0.000 1.012 448 S CB 1.211 63.742 63.200 -1.116 0.000 0.926 448 S HN 0.951 nan 8.310 nan 0.000 0.539 449 S N -0.002 115.445 115.700 -0.421 0.000 2.542 449 S HA 0.521 4.992 4.470 0.003 0.000 0.293 449 S C 0.844 175.248 174.600 -0.326 0.000 1.089 449 S CA -0.175 57.902 58.200 -0.205 0.000 0.961 449 S CB 1.357 64.512 63.200 -0.074 0.000 1.062 449 S HN 0.993 nan 8.310 nan 0.000 0.483 450 T N 0.286 114.701 114.554 -0.232 0.000 3.113 450 T HA 0.220 4.572 4.350 0.003 0.000 0.256 450 T C 0.410 174.961 174.700 -0.249 0.000 1.131 450 T CA 0.159 62.114 62.100 -0.243 0.000 1.074 450 T CB -0.144 68.639 68.868 -0.141 0.000 0.944 450 T HN 0.483 nan 8.240 nan 0.000 0.516 451 E N 0.946 121.035 120.200 -0.185 0.000 2.342 451 E HA 0.383 4.735 4.350 0.003 0.000 0.257 451 E C -1.001 175.480 176.600 -0.200 0.000 1.150 451 E CA -0.950 55.403 56.400 -0.078 0.000 0.926 451 E CB 0.462 30.164 29.700 0.003 0.000 1.074 451 E HN 0.370 nan 8.360 nan 0.000 0.449 452 F N 1.215 121.181 119.950 0.028 0.000 2.318 452 F HA 0.256 4.784 4.527 0.003 0.000 0.356 452 F C 0.233 176.074 175.800 0.068 0.000 1.109 452 F CA -0.339 57.695 58.000 0.056 0.000 1.234 452 F CB 0.113 39.151 39.000 0.063 0.000 1.545 452 F HN -0.011 nan 8.300 nan 0.000 0.534 453 L N 1.662 122.981 121.223 0.160 0.000 2.417 453 L HA 0.393 4.734 4.340 0.003 0.000 0.268 453 L C 1.220 178.202 176.870 0.186 0.000 1.158 453 L CA -0.558 54.377 54.840 0.157 0.000 0.819 453 L CB 0.398 42.544 42.059 0.146 0.000 1.112 453 L HN 0.540 nan 8.230 nan 0.000 0.458 454 G N 1.457 110.348 108.800 0.153 0.000 2.544 454 G HA2 0.280 4.241 3.960 0.003 0.000 0.242 454 G HA3 0.280 4.241 3.960 0.003 0.000 0.242 454 G C -0.490 174.526 174.900 0.193 0.000 1.247 454 G CA -0.436 44.749 45.100 0.141 0.000 0.840 454 G HN 0.725 nan 8.290 nan 0.000 0.578 455 Q N -0.464 119.458 119.800 0.204 0.000 2.257 455 Q HA 0.596 4.937 4.340 0.003 0.000 0.262 455 Q C -1.451 174.721 176.000 0.287 0.000 0.997 455 Q CA -1.044 54.930 55.803 0.285 0.000 0.873 455 Q CB 2.304 31.218 28.738 0.292 0.000 1.312 455 Q HN 0.504 nan 8.270 nan 0.000 0.450 456 W N 2.092 123.450 121.300 0.097 0.000 3.029 456 W HA 0.350 5.011 4.660 0.002 0.000 0.339 456 W C -1.590 174.800 176.519 -0.215 0.000 1.198 456 W CA -1.025 56.229 57.345 -0.151 0.000 1.148 456 W CB 1.822 31.031 29.460 -0.417 0.000 1.451 456 W HN 0.878 nan 8.180 nan 0.000 0.564 457 D N 0.498 120.722 120.400 -0.294 0.000 2.198 457 D HA 0.314 4.955 4.640 0.003 0.000 0.247 457 D C -1.265 174.574 176.300 -0.769 0.000 1.010 457 D CA -0.391 53.440 54.000 -0.282 0.000 0.880 457 D CB 1.489 42.211 40.800 -0.131 0.000 1.209 457 D HN 0.364 nan 8.370 nan 0.000 0.451 458 W N 1.842 123.077 121.300 -0.109 0.000 2.433 458 W HA 0.294 4.956 4.660 0.003 0.000 0.288 458 W C -2.236 174.240 176.519 -0.072 0.000 0.986 458 W CA -1.532 55.729 57.345 -0.139 0.000 1.680 458 W CB 1.303 30.746 29.460 -0.029 0.000 1.615 458 W HN 0.172 nan 8.180 nan 0.000 0.416 459 P HA 0.073 nan 4.420 nan 0.000 0.278 459 P C 0.572 177.935 177.300 0.103 0.000 1.266 459 P CA -0.037 63.099 63.100 0.060 0.000 0.807 459 P CB 1.778 33.467 31.700 -0.018 0.000 1.094 460 D N 0.477 120.951 120.400 0.123 0.000 2.133 460 D HA -0.138 4.503 4.640 0.003 0.000 0.195 460 D C 1.462 177.837 176.300 0.125 0.000 0.997 460 D CA 2.805 56.889 54.000 0.140 0.000 0.840 460 D CB -0.647 40.253 40.800 0.168 0.000 0.947 460 D HN 0.689 nan 8.370 nan 0.000 0.452 461 G N -0.941 107.920 108.800 0.101 0.000 2.195 461 G HA2 -0.176 3.786 3.960 0.003 0.000 0.246 461 G HA3 -0.176 3.786 3.960 0.003 0.000 0.246 461 G C 0.401 175.374 174.900 0.122 0.000 0.984 461 G CA 0.480 45.633 45.100 0.088 0.000 0.633 461 G HN 0.790 nan 8.290 nan 0.000 0.525 462 A N 0.187 123.108 122.820 0.169 0.000 2.302 462 A HA 0.693 5.014 4.320 0.003 0.000 0.285 462 A C 0.367 178.058 177.584 0.177 0.000 1.105 462 A CA -0.088 52.090 52.037 0.237 0.000 0.816 462 A CB 0.538 19.757 19.000 0.364 0.000 1.067 462 A HN 0.285 nan 8.150 nan 0.000 0.489 463 K N 2.713 123.185 120.400 0.119 0.000 2.292 463 K HA 0.266 4.587 4.320 0.003 0.000 0.270 463 K C 0.435 177.094 176.600 0.098 0.000 1.062 463 K CA -0.631 55.594 56.287 -0.104 0.000 0.916 463 K CB 1.067 33.142 32.500 -0.709 0.000 1.166 463 K HN 0.613 nan 8.250 nan 0.000 0.458 464 I N 3.032 123.702 120.570 0.167 0.000 2.248 464 I HA -0.332 3.839 4.170 0.003 0.000 0.248 464 I C 2.280 178.551 176.117 0.257 0.000 1.107 464 I CA 1.840 63.296 61.300 0.260 0.000 1.373 464 I CB -0.564 37.472 38.000 0.061 0.000 1.055 464 I HN 0.730 nan 8.210 nan 0.000 0.418 465 E N 0.402 120.647 120.200 0.075 0.000 2.171 465 E HA -0.284 4.068 4.350 0.003 0.000 0.197 465 E C 2.071 178.793 176.600 0.203 0.000 0.997 465 E CA 1.551 57.996 56.400 0.074 0.000 0.810 465 E CB -0.696 28.990 29.700 -0.023 0.000 0.738 465 E HN 0.400 nan 8.360 nan 0.000 0.467 466 Y N -0.114 120.258 120.300 0.120 0.000 2.333 466 Y HA -0.051 4.501 4.550 0.002 0.000 0.290 466 Y C 1.660 177.534 175.900 -0.044 0.000 1.144 466 Y CA 0.331 58.425 58.100 -0.009 0.000 1.228 466 Y CB -0.557 37.826 38.460 -0.128 0.000 0.985 466 Y HN 0.066 nan 8.280 nan 0.000 0.542 467 F N -0.727 119.397 119.950 0.291 0.000 2.797 467 F HA 0.086 4.614 4.527 0.002 0.000 0.302 467 F C 0.973 176.895 175.800 0.204 0.000 1.130 467 F CA 0.009 58.174 58.000 0.274 0.000 1.387 467 F CB -0.250 39.001 39.000 0.417 0.000 1.107 467 F HN -0.177 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.401 121.223 0.297 0.000 2.949 468 L HA 0.000 4.342 4.340 0.003 0.000 0.249 468 L CA 0.000 54.956 54.840 0.194 0.000 0.813 468 L CB 0.000 42.136 42.059 0.129 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502