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 2qwa_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 0.000 176.575 176.519 0.093 0.000 1.175 12 W CA 0.000 57.400 57.345 0.092 0.000 1.226 12 W CB 0.000 29.485 29.460 0.042 0.000 1.126 83 D N 0.425 120.828 120.400 0.006 0.000 2.299 83 D HA 0.436 5.077 4.640 0.002 0.000 0.243 83 D C -0.543 175.803 176.300 0.078 0.000 0.982 83 D CA -0.452 53.528 54.000 -0.032 0.000 0.924 83 D CB 0.995 41.822 40.800 0.044 0.000 1.238 83 D HN -0.164 nan 8.370 nan 0.000 0.484 84 F N 1.260 121.295 119.950 0.142 0.000 2.572 84 F HA 0.052 4.581 4.527 0.003 0.000 0.370 84 F C 1.369 177.268 175.800 0.165 0.000 1.103 84 F CA -0.272 57.828 58.000 0.166 0.000 1.286 84 F CB -0.074 38.989 39.000 0.105 0.000 1.105 84 F HN 0.142 nan 8.300 nan 0.000 0.583 85 N N 2.665 121.640 118.700 0.459 0.000 2.518 85 N HA 0.104 4.846 4.740 0.002 0.000 0.266 85 N C -1.081 174.510 175.510 0.134 0.000 1.196 85 N CA -0.073 53.147 53.050 0.282 0.000 0.947 85 N CB 0.270 38.897 38.487 0.233 0.000 1.098 85 N HN 0.406 nan 8.380 nan 0.000 0.450 86 N N 2.830 121.584 118.700 0.091 0.000 2.314 86 N HA 0.270 5.012 4.740 0.002 0.000 0.294 86 N C -0.772 174.905 175.510 0.280 0.000 1.029 86 N CA -0.471 52.619 53.050 0.066 0.000 0.845 86 N CB 1.433 39.917 38.487 -0.005 0.000 1.321 86 N HN 0.465 nan 8.380 nan 0.000 0.481 87 L N 1.866 123.408 121.223 0.530 0.000 2.388 87 L HA 0.085 4.427 4.340 0.002 0.000 0.252 87 L C 1.694 178.750 176.870 0.310 0.000 1.357 87 L CA -0.027 55.068 54.840 0.426 0.000 1.214 87 L CB -0.942 41.290 42.059 0.289 0.000 1.392 87 L HN 0.655 nan 8.230 nan 0.000 0.432 88 T N -2.759 111.926 114.554 0.218 0.000 3.067 88 T HA 0.077 4.429 4.350 0.002 0.000 0.257 88 T C 0.866 175.518 174.700 -0.079 0.000 1.105 88 T CA 0.055 62.199 62.100 0.073 0.000 1.104 88 T CB 0.179 69.079 68.868 0.053 0.000 0.925 88 T HN 0.330 nan 8.240 nan 0.000 0.498 89 K N 0.862 121.062 120.400 -0.332 0.000 2.106 89 K HA 0.639 4.960 4.320 0.002 0.000 0.246 89 K C 0.454 176.845 176.600 -0.347 0.000 0.987 89 K CA -0.920 55.041 56.287 -0.543 0.000 0.904 89 K CB 1.298 33.152 32.500 -1.078 0.000 1.071 89 K HN 0.239 nan 8.250 nan 0.000 0.453 90 G N 0.658 109.332 108.800 -0.209 0.000 2.511 90 G HA2 0.444 4.405 3.960 0.002 0.000 0.316 90 G HA3 0.444 4.405 3.960 0.002 0.000 0.316 90 G C -0.388 174.493 174.900 -0.031 0.000 1.210 90 G CA -0.966 44.109 45.100 -0.040 0.000 0.969 90 G HN 0.366 nan 8.290 nan 0.000 0.492 91 L N -0.341 120.918 121.223 0.060 0.000 2.439 91 L HA 0.185 4.526 4.340 0.002 0.000 0.269 91 L C 0.484 177.326 176.870 -0.047 0.000 1.179 91 L CA -0.716 54.141 54.840 0.028 0.000 0.828 91 L CB 0.548 42.620 42.059 0.022 0.000 1.106 91 L HN 0.368 nan 8.230 nan 0.000 0.467 92 c N 0.790 119.333 118.600 -0.095 0.000 2.656 92 c HA 0.162 4.733 4.570 0.002 0.000 0.391 92 c C 0.976 174.978 174.090 -0.147 0.000 1.300 92 c CA -0.593 55.663 56.329 -0.121 0.000 2.302 92 c CB 0.249 42.671 42.510 -0.147 0.000 2.655 92 c HN 0.697 nan 8.230 nan 0.000 0.656 93 T N 2.874 117.351 114.554 -0.128 0.000 2.834 93 T HA 0.239 4.591 4.350 0.002 0.000 0.298 93 T C -0.023 174.533 174.700 -0.240 0.000 0.966 93 T CA 0.381 62.409 62.100 -0.120 0.000 1.141 93 T CB -0.137 68.686 68.868 -0.074 0.000 0.905 93 T HN 0.366 nan 8.240 nan 0.000 0.535 94 I N 4.254 124.668 120.570 -0.261 0.000 2.291 94 I HA 0.234 4.405 4.170 0.002 0.000 0.292 94 I C 1.030 176.915 176.117 -0.387 0.000 1.064 94 I CA -0.172 60.782 61.300 -0.577 0.000 1.269 94 I CB 0.352 37.790 38.000 -0.937 0.000 1.418 94 I HN 0.704 nan 8.210 nan 0.000 0.485 95 N N 3.026 121.391 118.700 -0.559 0.000 2.282 95 N HA 0.081 4.822 4.740 0.002 0.000 0.185 95 N C -0.115 175.061 175.510 -0.556 0.000 1.099 95 N CA -0.040 52.611 53.050 -0.665 0.000 0.878 95 N CB 0.513 38.173 38.487 -1.377 0.000 0.993 95 N HN 0.715 nan 8.380 nan 0.000 0.481 96 S N -1.244 114.044 115.700 -0.687 0.000 2.660 96 S HA 0.399 4.870 4.470 0.002 0.000 0.264 96 S C -2.322 171.764 174.600 -0.856 0.000 1.131 96 S CA -1.129 56.760 58.200 -0.519 0.000 0.846 96 S CB 0.822 63.951 63.200 -0.118 0.000 1.151 96 S HN 0.173 nan 8.310 nan 0.000 0.486 97 W N 1.885 123.099 121.300 -0.144 0.000 2.739 97 W HA 0.646 5.308 4.660 0.002 0.000 0.331 97 W C 0.171 176.688 176.519 -0.003 0.000 1.049 97 W CA -0.401 56.868 57.345 -0.127 0.000 1.234 97 W CB 1.281 30.729 29.460 -0.019 0.000 1.404 97 W HN 0.882 nan 8.180 nan 0.000 0.477 98 H N 1.280 120.440 119.070 0.150 0.000 2.567 98 H HA 0.579 5.136 4.556 0.002 0.000 0.345 98 H C -0.558 174.830 175.328 0.099 0.000 1.169 98 H CA -1.173 54.956 56.048 0.135 0.000 1.227 98 H CB 1.981 31.785 29.762 0.070 0.000 1.607 98 H HN 0.443 nan 8.280 nan 0.000 0.534 99 I N 2.758 123.452 120.570 0.206 0.000 2.618 99 I HA -0.091 4.081 4.170 0.002 0.000 0.284 99 I C 0.016 176.219 176.117 0.143 0.000 1.146 99 I CA 0.166 61.421 61.300 -0.075 0.000 1.425 99 I CB -0.086 37.732 38.000 -0.304 0.000 1.383 99 I HN 0.657 nan 8.210 nan 0.000 0.562 100 Y N 6.869 127.091 120.300 -0.130 0.000 2.569 100 Y HA 0.584 5.135 4.550 0.002 0.000 0.278 100 Y C 0.807 176.716 175.900 0.015 0.000 1.130 100 Y CA 0.761 58.864 58.100 0.006 0.000 1.280 100 Y CB 0.111 38.565 38.460 -0.010 0.000 1.379 100 Y HN 0.517 nan 8.280 nan 0.000 0.508 101 G N 0.503 109.312 108.800 0.015 0.000 2.718 101 G HA2 0.509 4.470 3.960 0.002 0.000 0.295 101 G HA3 0.509 4.470 3.960 0.002 0.000 0.295 101 G C -2.027 172.957 174.900 0.140 0.000 1.421 101 G CA -0.890 44.211 45.100 0.003 0.000 0.902 101 G HN 0.038 nan 8.290 nan 0.000 0.501 102 K N 0.414 120.910 120.400 0.160 0.000 2.571 102 K HA 0.279 4.601 4.320 0.002 0.000 0.252 102 K C -0.631 176.117 176.600 0.246 0.000 0.956 102 K CA -0.574 55.824 56.287 0.184 0.000 0.822 102 K CB 1.749 34.290 32.500 0.068 0.000 1.286 102 K HN 0.536 nan 8.250 nan 0.000 0.439 103 D N 2.688 123.300 120.400 0.353 0.000 2.367 103 D HA -0.030 4.612 4.640 0.002 0.000 0.207 103 D C -0.239 176.176 176.300 0.193 0.000 1.034 103 D CA 0.113 54.297 54.000 0.308 0.000 0.861 103 D CB 0.052 41.161 40.800 0.515 0.000 0.943 103 D HN 0.634 nan 8.370 nan 0.000 0.515 104 N N 0.419 119.222 118.700 0.172 0.000 2.710 104 N HA -0.239 4.502 4.740 0.002 0.000 0.249 104 N C 1.102 176.680 175.510 0.113 0.000 1.059 104 N CA 0.728 53.861 53.050 0.139 0.000 0.720 104 N CB -1.151 37.413 38.487 0.128 0.000 0.983 104 N HN 0.466 nan 8.380 nan 0.000 0.544 105 A N -0.005 122.877 122.820 0.103 0.000 1.892 105 A HA -0.149 4.172 4.320 0.002 0.000 0.218 105 A C 2.217 179.818 177.584 0.027 0.000 1.188 105 A CA 2.111 54.171 52.037 0.038 0.000 0.631 105 A CB -0.395 18.607 19.000 0.003 0.000 0.822 105 A HN 0.220 nan 8.150 nan 0.000 0.447 106 V N -0.296 119.653 119.914 0.059 0.000 2.358 106 V HA -0.253 3.868 4.120 0.002 0.000 0.246 106 V C 2.593 178.837 176.094 0.250 0.000 1.047 106 V CA 2.182 64.538 62.300 0.093 0.000 1.035 106 V CB -0.890 30.985 31.823 0.087 0.000 0.658 106 V HN 0.509 nan 8.190 nan 0.000 0.452 107 R N -0.101 120.524 120.500 0.209 0.000 2.082 107 R HA -0.114 4.228 4.340 0.002 0.000 0.234 107 R C 2.297 178.682 176.300 0.140 0.000 1.136 107 R CA 1.979 58.203 56.100 0.207 0.000 0.935 107 R CB -0.487 29.908 30.300 0.157 0.000 0.842 107 R HN 0.418 nan 8.270 nan 0.000 0.430 108 I N -0.168 120.458 120.570 0.094 0.000 2.226 108 I HA -0.185 3.987 4.170 0.002 0.000 0.245 108 I C 2.406 178.538 176.117 0.026 0.000 1.100 108 I CA 1.508 62.836 61.300 0.046 0.000 1.374 108 I CB -0.593 37.426 38.000 0.032 0.000 1.057 108 I HN 0.360 nan 8.210 nan 0.000 0.413 109 G N -0.002 108.821 108.800 0.037 0.000 2.559 109 G HA2 -0.228 3.734 3.960 0.002 0.000 0.216 109 G HA3 -0.228 3.734 3.960 0.002 0.000 0.216 109 G C 1.532 176.470 174.900 0.063 0.000 1.126 109 G CA 0.201 45.308 45.100 0.013 0.000 0.778 109 G HN 0.333 nan 8.290 nan 0.000 0.543 110 E N 0.872 121.118 120.200 0.076 0.000 2.204 110 E HA -0.147 4.204 4.350 0.002 0.000 0.195 110 E C 0.358 176.848 176.600 -0.184 0.000 0.990 110 E CA 1.107 57.372 56.400 -0.225 0.000 0.821 110 E CB 0.044 29.480 29.700 -0.440 0.000 0.750 110 E HN 0.425 nan 8.360 nan 0.000 0.477 111 D N -0.266 120.076 120.400 -0.095 0.000 2.940 111 D HA 0.122 4.764 4.640 0.002 0.000 0.366 111 D C -1.470 174.805 176.300 -0.041 0.000 1.446 111 D CA -0.047 53.905 54.000 -0.080 0.000 0.780 111 D CB 0.196 40.938 40.800 -0.097 0.000 1.206 111 D HN 0.056 nan 8.370 nan 0.000 0.454 112 S N -1.202 114.479 115.700 -0.032 0.000 2.595 112 S HA 0.310 4.781 4.470 0.002 0.000 0.270 112 S C -1.243 173.332 174.600 -0.042 0.000 1.145 112 S CA -1.061 57.129 58.200 -0.017 0.000 0.825 112 S CB 1.051 64.246 63.200 -0.008 0.000 1.107 112 S HN -0.113 nan 8.310 nan 0.000 0.461 113 D N 1.645 122.021 120.400 -0.040 0.000 2.671 113 D HA 0.320 4.962 4.640 0.002 0.000 0.228 113 D C -0.296 175.857 176.300 -0.245 0.000 1.102 113 D CA 0.172 54.086 54.000 -0.145 0.000 1.044 113 D CB 0.009 40.701 40.800 -0.180 0.000 1.113 113 D HN 0.387 nan 8.370 nan 0.000 0.480 114 V N 1.972 121.765 119.914 -0.202 0.000 2.407 114 V HA 0.198 4.319 4.120 0.002 0.000 0.278 114 V C 0.814 176.745 176.094 -0.272 0.000 1.037 114 V CA -0.834 61.315 62.300 -0.251 0.000 0.900 114 V CB 1.530 33.232 31.823 -0.201 0.000 0.983 114 V HN 0.228 nan 8.190 nan 0.000 0.459 115 L N 4.712 125.741 121.223 -0.323 0.000 2.426 115 L HA 0.265 4.606 4.340 0.002 0.000 0.271 115 L C 0.104 176.814 176.870 -0.266 0.000 1.169 115 L CA -0.177 54.493 54.840 -0.283 0.000 0.836 115 L CB 0.948 42.826 42.059 -0.302 0.000 1.112 115 L HN 0.352 nan 8.230 nan 0.000 0.465 116 V N 2.157 121.945 119.914 -0.210 0.000 2.614 116 V HA 0.311 4.432 4.120 0.002 0.000 0.291 116 V C 0.581 176.596 176.094 -0.131 0.000 1.049 116 V CA 0.055 62.243 62.300 -0.186 0.000 1.038 116 V CB 1.142 32.888 31.823 -0.129 0.000 0.980 116 V HN 1.031 nan 8.190 nan 0.000 0.481 117 T N 3.454 117.942 114.554 -0.109 0.000 2.696 117 T HA 0.821 5.172 4.350 0.002 0.000 0.291 117 T C -0.627 174.059 174.700 -0.023 0.000 1.095 117 T CA -1.010 61.055 62.100 -0.058 0.000 1.026 117 T CB 2.507 71.334 68.868 -0.067 0.000 1.390 117 T HN 0.596 nan 8.240 nan 0.000 0.513 118 R N -0.707 119.794 120.500 0.001 0.000 2.829 118 R HA 0.359 4.701 4.340 0.002 0.000 0.284 118 R C -1.445 174.862 176.300 0.012 0.000 1.006 118 R CA -0.728 55.359 56.100 -0.022 0.000 0.844 118 R CB 0.945 31.206 30.300 -0.064 0.000 1.309 118 R HN 0.922 nan 8.270 nan 0.000 0.494 119 E N -0.210 119.968 120.200 -0.037 0.000 2.271 119 E HA -0.150 4.201 4.350 0.002 0.000 0.223 119 E C -2.518 174.198 176.600 0.194 0.000 1.223 119 E CA 0.698 57.163 56.400 0.109 0.000 0.704 119 E CB -1.092 28.711 29.700 0.172 0.000 1.194 119 E HN 0.264 nan 8.360 nan 0.000 0.375 120 P HA 0.391 nan 4.420 nan 0.000 0.279 120 P C -0.574 176.510 177.300 -0.360 0.000 1.276 120 P CA -0.246 62.800 63.100 -0.091 0.000 0.801 120 P CB 0.783 32.396 31.700 -0.145 0.000 1.127 121 Y N -3.340 116.465 120.300 -0.824 0.000 2.895 121 Y HA 0.665 5.217 4.550 0.002 0.000 0.339 121 Y C -1.852 173.556 175.900 -0.820 0.000 1.363 121 Y CA -1.273 56.055 58.100 -1.287 0.000 1.085 121 Y CB 0.072 38.154 38.460 -0.629 0.000 1.500 121 Y HN 0.136 nan 8.280 nan 0.000 0.442 122 V N 0.852 120.463 119.914 -0.506 0.000 2.876 122 V HA 0.815 4.936 4.120 0.002 0.000 0.312 122 V C -0.863 174.994 176.094 -0.395 0.000 1.085 122 V CA -0.432 61.507 62.300 -0.601 0.000 0.945 122 V CB 1.648 32.684 31.823 -1.311 0.000 1.017 122 V HN 0.886 nan 8.190 nan 0.000 0.428 123 S N 1.654 117.249 115.700 -0.174 0.000 2.543 123 S HA 0.598 5.069 4.470 0.002 0.000 0.271 123 S C -1.036 173.652 174.600 0.147 0.000 1.148 123 S CA -0.363 57.819 58.200 -0.030 0.000 0.914 123 S CB 1.303 64.306 63.200 -0.327 0.000 1.096 123 S HN 0.844 nan 8.310 nan 0.000 0.471 124 c N 3.179 121.927 118.600 0.246 0.000 2.391 124 c HA 0.750 5.322 4.570 0.002 0.000 0.339 124 c C -0.046 174.066 174.090 0.036 0.000 1.205 124 c CA -0.656 55.810 56.329 0.228 0.000 1.937 124 c CB 0.787 43.538 42.510 0.401 0.000 2.341 124 c HN 0.860 nan 8.230 nan 0.000 0.516 125 D N 1.434 121.694 120.400 -0.232 0.000 2.384 125 D HA 0.366 5.008 4.640 0.002 0.000 0.250 125 D C -1.769 173.939 176.300 -0.986 0.000 1.029 125 D CA -1.711 51.831 54.000 -0.763 0.000 0.990 125 D CB 0.684 41.224 40.800 -0.432 0.000 1.175 125 D HN 0.144 nan 8.370 nan 0.000 0.532 126 P HA -0.067 nan 4.420 nan 0.000 0.222 126 P C 0.259 177.348 177.300 -0.351 0.000 1.147 126 P CA 1.122 63.598 63.100 -1.040 0.000 0.790 126 P CB 0.247 31.377 31.700 -0.949 0.000 0.780 127 D N -2.520 117.697 120.400 -0.305 0.000 2.469 127 D HA 0.101 4.742 4.640 0.002 0.000 0.213 127 D C 0.245 176.487 176.300 -0.096 0.000 1.135 127 D CA 0.091 54.006 54.000 -0.141 0.000 0.834 127 D CB 0.401 41.125 40.800 -0.126 0.000 1.009 127 D HN 0.154 nan 8.370 nan 0.000 0.507 128 E N -0.727 119.408 120.200 -0.108 0.000 2.380 128 E HA 0.387 4.738 4.350 0.002 0.000 0.281 128 E C -1.832 174.751 176.600 -0.028 0.000 0.999 128 E CA -0.747 55.614 56.400 -0.065 0.000 0.800 128 E CB 1.868 31.514 29.700 -0.090 0.000 1.228 128 E HN 0.034 nan 8.360 nan 0.000 0.436 129 c N 2.541 121.144 118.600 0.006 0.000 2.417 129 c HA 0.700 5.272 4.570 0.002 0.000 0.324 129 c C -0.221 173.830 174.090 -0.065 0.000 1.240 129 c CA -0.549 55.818 56.329 0.064 0.000 1.632 129 c CB 0.602 43.252 42.510 0.235 0.000 2.241 129 c HN 0.631 nan 8.230 nan 0.000 0.499 130 R N 1.192 121.657 120.500 -0.057 0.000 2.837 130 R HA 0.655 4.996 4.340 0.002 0.000 0.271 130 R C -1.289 174.877 176.300 -0.223 0.000 0.993 130 R CA -0.654 55.290 56.100 -0.260 0.000 0.931 130 R CB 1.365 31.448 30.300 -0.361 0.000 1.206 130 R HN 0.439 nan 8.270 nan 0.000 0.474 131 F N 1.139 120.551 119.950 -0.898 0.000 2.375 131 F HA 0.400 4.929 4.527 0.002 0.000 0.333 131 F C -0.085 174.766 175.800 -1.581 0.000 1.104 131 F CA -0.761 56.508 58.000 -1.219 0.000 1.149 131 F CB 0.574 38.580 39.000 -1.657 0.000 1.190 131 F HN 0.308 nan 8.300 nan 0.000 0.533 132 Y N 0.015 119.629 120.300 -1.144 0.000 2.553 132 Y HA 0.728 5.280 4.550 0.002 0.000 0.347 132 Y C -0.169 175.351 175.900 -0.634 0.000 1.019 132 Y CA -1.125 56.405 58.100 -0.950 0.000 1.032 132 Y CB 2.081 39.698 38.460 -1.405 0.000 1.284 132 Y HN 0.700 nan 8.280 nan 0.000 0.466 133 A N 1.054 123.856 122.820 -0.030 0.000 2.544 133 A HA 0.630 4.951 4.320 0.002 0.000 0.291 133 A C -2.369 175.296 177.584 0.133 0.000 1.055 133 A CA -0.885 51.221 52.037 0.116 0.000 0.651 133 A CB 0.851 20.020 19.000 0.282 0.000 1.296 133 A HN 0.642 nan 8.150 nan 0.000 0.431 134 L N 2.081 123.378 121.223 0.123 0.000 2.259 134 L HA 0.431 4.773 4.340 0.002 0.000 0.288 134 L C 0.956 177.861 176.870 0.058 0.000 1.051 134 L CA -0.319 54.583 54.840 0.102 0.000 0.824 134 L CB 1.276 43.414 42.059 0.132 0.000 1.206 134 L HN 0.780 nan 8.230 nan 0.000 0.429 135 S N 2.011 117.727 115.700 0.026 0.000 2.584 135 S HA 0.070 4.542 4.470 0.002 0.000 0.270 135 S C 0.783 175.395 174.600 0.021 0.000 1.346 135 S CA -0.233 57.956 58.200 -0.019 0.000 1.018 135 S CB 0.857 64.026 63.200 -0.052 0.000 0.899 135 S HN 0.622 nan 8.310 nan 0.000 0.542 136 Q N 1.454 121.259 119.800 0.009 0.000 2.219 136 Q HA 0.195 4.536 4.340 0.002 0.000 0.209 136 Q C 1.054 177.097 176.000 0.073 0.000 0.854 136 Q CA 0.595 56.434 55.803 0.060 0.000 0.960 136 Q CB 0.560 29.330 28.738 0.052 0.000 1.116 136 Q HN 1.160 nan 8.270 nan 0.000 0.500 137 G N 1.945 110.757 108.800 0.021 0.000 2.246 137 G HA2 -0.248 3.713 3.960 0.002 0.000 0.273 137 G HA3 -0.248 3.713 3.960 0.002 0.000 0.273 137 G C 0.042 174.906 174.900 -0.060 0.000 1.055 137 G CA 1.022 46.123 45.100 0.002 0.000 0.851 137 G HN 0.349 nan 8.290 nan 0.000 0.500 138 T N -1.320 113.192 114.554 -0.070 0.000 2.893 138 T HA 0.657 5.009 4.350 0.002 0.000 0.337 138 T C 0.323 174.963 174.700 -0.101 0.000 1.587 138 T CA 0.876 62.934 62.100 -0.070 0.000 1.066 138 T CB 0.970 69.841 68.868 0.005 0.000 1.414 138 T HN 1.348 nan 8.240 nan 0.000 0.488 139 T N 1.473 115.965 114.554 -0.103 0.000 2.849 139 T HA 0.502 4.853 4.350 0.002 0.000 0.284 139 T C 1.893 176.497 174.700 -0.160 0.000 1.004 139 T CA -0.658 61.355 62.100 -0.145 0.000 1.021 139 T CB 0.389 69.181 68.868 -0.127 0.000 1.013 139 T HN 0.541 nan 8.240 nan 0.000 0.527 140 I N 0.048 120.474 120.570 -0.240 0.000 2.252 140 I HA -0.069 4.102 4.170 0.002 0.000 0.245 140 I C 2.794 178.756 176.117 -0.258 0.000 1.102 140 I CA 0.765 61.811 61.300 -0.423 0.000 1.385 140 I CB -0.337 37.300 38.000 -0.605 0.000 1.064 140 I HN 0.467 nan 8.210 nan 0.000 0.414 141 R N 1.451 121.905 120.500 -0.077 0.000 2.236 141 R HA 0.115 4.456 4.340 0.002 0.000 0.208 141 R C 1.003 177.323 176.300 0.032 0.000 1.036 141 R CA 0.215 56.337 56.100 0.037 0.000 1.001 141 R CB -0.846 29.474 30.300 0.033 0.000 0.896 141 R HN 0.323 nan 8.270 nan 0.000 0.464 142 G N 0.665 109.464 108.800 -0.001 0.000 2.544 142 G HA2 -0.021 3.940 3.960 0.002 0.000 0.242 142 G HA3 -0.021 3.940 3.960 0.002 0.000 0.242 142 G C 0.528 175.445 174.900 0.028 0.000 1.247 142 G CA -0.410 44.704 45.100 0.023 0.000 0.840 142 G HN 0.110 nan 8.290 nan 0.000 0.578 143 K N 0.044 120.429 120.400 -0.025 0.000 2.209 143 K HA -0.097 4.225 4.320 0.002 0.000 0.204 143 K C 1.601 178.101 176.600 -0.166 0.000 1.048 143 K CA 0.969 57.188 56.287 -0.113 0.000 0.940 143 K CB -0.034 32.341 32.500 -0.209 0.000 0.729 143 K HN 0.596 nan 8.250 nan 0.000 0.451 144 H N -0.081 118.974 119.070 -0.025 0.000 2.563 144 H HA 0.010 4.568 4.556 0.003 0.000 0.272 144 H C 2.011 177.343 175.328 0.007 0.000 1.005 144 H CA 1.020 57.047 56.048 -0.035 0.000 1.171 144 H CB 0.160 29.873 29.762 -0.081 0.000 1.351 144 H HN 0.255 nan 8.280 nan 0.000 0.602 145 S N 0.439 116.209 115.700 0.116 0.000 2.481 145 S HA -0.124 4.348 4.470 0.002 0.000 0.231 145 S C 1.114 175.848 174.600 0.223 0.000 0.996 145 S CA -0.084 58.200 58.200 0.140 0.000 0.942 145 S CB -0.261 62.991 63.200 0.087 0.000 0.768 145 S HN 0.194 nan 8.310 nan 0.000 0.520 146 N N 2.115 120.917 118.700 0.170 0.000 2.434 146 N HA 0.321 5.063 4.740 0.002 0.000 0.268 146 N C 1.007 176.598 175.510 0.135 0.000 1.256 146 N CA 1.296 54.444 53.050 0.162 0.000 0.914 146 N CB 0.048 38.515 38.487 -0.033 0.000 1.088 146 N HN 0.550 nan 8.380 nan 0.000 0.478 147 G N 2.083 110.982 108.800 0.165 0.000 2.179 147 G HA2 -0.286 3.676 3.960 0.002 0.000 0.220 147 G HA3 -0.286 3.676 3.960 0.002 0.000 0.220 147 G C 0.790 175.713 174.900 0.038 0.000 0.990 147 G CA 0.475 45.634 45.100 0.098 0.000 0.646 147 G HN 0.734 nan 8.290 nan 0.000 0.517 148 T N -0.707 113.901 114.554 0.091 0.000 3.155 148 T HA 0.211 4.563 4.350 0.002 0.000 0.264 148 T C 2.138 176.840 174.700 0.003 0.000 1.160 148 T CA 0.974 63.123 62.100 0.082 0.000 1.075 148 T CB 0.058 68.996 68.868 0.117 0.000 0.921 148 T HN 0.622 nan 8.240 nan 0.000 0.533 149 I N 0.611 121.109 120.570 -0.121 0.000 2.493 149 I HA -0.077 4.095 4.170 0.002 0.000 0.254 149 I C 0.500 176.520 176.117 -0.161 0.000 1.160 149 I CA 0.556 61.752 61.300 -0.174 0.000 1.445 149 I CB -0.144 37.708 38.000 -0.248 0.000 1.086 149 I HN 0.282 nan 8.210 nan 0.000 0.433 150 H N 2.112 121.195 119.070 0.022 0.000 2.928 150 H HA -0.007 4.550 4.556 0.002 0.000 0.338 150 H C 0.549 175.867 175.328 -0.016 0.000 1.047 150 H CA 0.178 56.223 56.048 -0.004 0.000 1.435 150 H CB 0.640 30.405 29.762 0.005 0.000 1.428 150 H HN 0.288 nan 8.280 nan 0.000 0.590 151 D N 2.605 123.051 120.400 0.077 0.000 2.194 151 D HA -0.026 4.615 4.640 0.002 0.000 0.204 151 D C 0.313 176.587 176.300 -0.044 0.000 0.964 151 D CA 1.025 55.030 54.000 0.009 0.000 0.846 151 D CB 0.706 41.489 40.800 -0.028 0.000 0.962 151 D HN 0.420 nan 8.370 nan 0.000 0.490 152 R N 0.119 120.516 120.500 -0.171 0.000 2.513 152 R HA 0.488 4.829 4.340 0.002 0.000 0.301 152 R C -0.532 175.650 176.300 -0.197 0.000 0.968 152 R CA -0.373 55.504 56.100 -0.371 0.000 0.872 152 R CB 2.321 31.969 30.300 -1.088 0.000 1.177 152 R HN -0.014 nan 8.270 nan 0.000 0.444 153 S N 1.132 116.811 115.700 -0.035 0.000 2.643 153 S HA 0.149 4.621 4.470 0.002 0.000 0.270 153 S C -0.074 174.431 174.600 -0.157 0.000 1.166 153 S CA -0.950 57.181 58.200 -0.115 0.000 0.815 153 S CB 1.749 64.909 63.200 -0.066 0.000 1.139 153 S HN 0.507 nan 8.310 nan 0.000 0.472 154 Q N -0.442 119.020 119.800 -0.563 0.000 2.482 154 Q HA 0.246 4.588 4.340 0.002 0.000 0.209 154 Q C -0.019 175.659 176.000 -0.536 0.000 0.961 154 Q CA 0.932 56.426 55.803 -0.516 0.000 0.945 154 Q CB -0.408 28.008 28.738 -0.537 0.000 1.012 154 Q HN 0.744 nan 8.270 nan 0.000 0.515 155 Y N -0.491 119.848 120.300 0.065 0.000 2.457 155 Y HA 0.262 4.813 4.550 0.002 0.000 0.263 155 Y C 0.308 176.226 175.900 0.030 0.000 1.164 155 Y CA -0.422 57.695 58.100 0.027 0.000 1.274 155 Y CB 0.111 38.574 38.460 0.005 0.000 1.097 155 Y HN -0.109 nan 8.280 nan 0.000 0.523 156 R N 1.028 121.582 120.500 0.090 0.000 2.532 156 R HA 0.805 5.147 4.340 0.002 0.000 0.272 156 R C -0.507 175.822 176.300 0.048 0.000 1.032 156 R CA -0.498 55.659 56.100 0.094 0.000 1.089 156 R CB 1.268 31.656 30.300 0.148 0.000 1.098 156 R HN 0.121 nan 8.270 nan 0.000 0.526 157 A N 1.449 124.288 122.820 0.030 0.000 2.605 157 A HA 0.336 4.658 4.320 0.002 0.000 0.294 157 A C -1.730 175.851 177.584 -0.004 0.000 1.062 157 A CA -0.781 51.248 52.037 -0.014 0.000 0.682 157 A CB 1.351 20.327 19.000 -0.040 0.000 1.278 157 A HN 0.522 nan 8.150 nan 0.000 0.410 158 L N 2.781 123.987 121.223 -0.028 0.000 2.313 158 L HA 0.711 5.053 4.340 0.002 0.000 0.282 158 L C -0.248 176.608 176.870 -0.024 0.000 1.092 158 L CA 0.134 54.980 54.840 0.010 0.000 0.831 158 L CB -0.034 42.036 42.059 0.020 0.000 1.159 158 L HN 0.587 nan 8.230 nan 0.000 0.442 159 I N 1.979 122.558 120.570 0.015 0.000 2.785 159 I HA 0.874 5.045 4.170 0.002 0.000 0.302 159 I C -0.400 175.691 176.117 -0.042 0.000 1.069 159 I CA -0.602 60.698 61.300 0.001 0.000 1.045 159 I CB 2.211 40.233 38.000 0.036 0.000 1.236 159 I HN 0.650 nan 8.210 nan 0.000 0.429 160 S N 2.693 118.284 115.700 -0.181 0.000 2.599 160 S HA 0.885 5.356 4.470 0.002 0.000 0.287 160 S C -1.334 173.200 174.600 -0.111 0.000 1.105 160 S CA -0.574 57.273 58.200 -0.587 0.000 0.899 160 S CB 1.590 64.005 63.200 -1.308 0.000 1.100 160 S HN 1.076 nan 8.310 nan 0.000 0.482 161 W N -1.112 119.954 121.300 -0.389 0.000 3.066 161 W HA 0.717 5.378 4.660 0.003 0.000 0.330 161 W C -3.660 172.703 176.519 -0.259 0.000 1.253 161 W CA -2.165 55.026 57.345 -0.257 0.000 1.187 161 W CB -0.300 29.049 29.460 -0.184 0.000 1.434 161 W HN 0.495 nan 8.180 nan 0.000 0.572 162 P HA 0.031 nan 4.420 nan 0.000 0.268 162 P C -0.107 176.924 177.300 -0.448 0.000 1.205 162 P CA 0.040 63.000 63.100 -0.233 0.000 0.771 162 P CB 0.497 32.127 31.700 -0.115 0.000 0.858 163 L N 3.791 124.664 121.223 -0.584 0.000 2.640 163 L HA -0.136 4.205 4.340 0.002 0.000 0.280 163 L C 0.786 177.141 176.870 -0.858 0.000 1.229 163 L CA 1.574 55.841 54.840 -0.955 0.000 0.919 163 L CB -0.885 40.795 42.059 -0.632 0.000 1.168 163 L HN 0.550 nan 8.230 nan 0.000 0.496 164 S N 1.018 115.924 115.700 -1.325 0.000 2.929 164 S HA -0.210 4.262 4.470 0.002 0.000 0.271 164 S C 0.742 175.269 174.600 -0.123 0.000 1.295 164 S CA 1.229 59.127 58.200 -0.504 0.000 1.277 164 S CB -1.281 61.736 63.200 -0.305 0.000 1.557 164 S HN 0.775 nan 8.310 nan 0.000 0.666 165 S N 2.513 118.167 115.700 -0.076 0.000 2.632 165 S HA 0.522 4.994 4.470 0.002 0.000 0.267 165 S C -2.045 172.724 174.600 0.283 0.000 1.276 165 S CA -0.878 57.382 58.200 0.099 0.000 0.998 165 S CB 0.862 64.127 63.200 0.108 0.000 0.953 165 S HN 0.297 nan 8.310 nan 0.000 0.547 166 P HA 0.314 nan 4.420 nan 0.000 0.282 166 P C -2.886 174.037 177.300 -0.628 0.000 1.259 166 P CA -2.357 60.697 63.100 -0.077 0.000 0.826 166 P CB -0.100 31.549 31.700 -0.085 0.000 1.064 167 P HA 0.047 nan 4.420 nan 0.000 0.268 167 P C 0.068 176.924 177.300 -0.741 0.000 1.485 167 P CA 0.406 62.542 63.100 -1.606 0.000 1.102 167 P CB -0.559 29.920 31.700 -2.034 0.000 1.501 168 T N -1.054 113.189 114.554 -0.518 0.000 2.927 168 T HA 0.199 4.551 4.350 0.002 0.000 0.281 168 T C 1.108 175.556 174.700 -0.421 0.000 0.998 168 T CA -0.731 61.134 62.100 -0.392 0.000 1.019 168 T CB 0.666 69.383 68.868 -0.253 0.000 1.061 168 T HN -0.032 nan 8.240 nan 0.000 0.518 169 V N 2.900 122.462 119.914 -0.586 0.000 3.494 169 V HA -0.120 4.001 4.120 0.002 0.000 0.272 169 V C 2.170 177.973 176.094 -0.485 0.000 1.233 169 V CA 1.254 63.186 62.300 -0.613 0.000 1.205 169 V CB -2.836 28.469 31.823 -0.863 0.000 0.958 169 V HN 1.068 nan 8.190 nan 0.000 0.495 170 N N -0.437 118.265 118.700 0.004 0.000 2.575 170 N HA -0.234 4.507 4.740 0.002 0.000 0.218 170 N C 0.491 175.997 175.510 -0.007 0.000 1.033 170 N CA 0.788 53.842 53.050 0.007 0.000 0.972 170 N CB -0.297 38.201 38.487 0.017 0.000 1.012 170 N HN 0.496 nan 8.380 nan 0.000 0.501 171 S N 0.397 116.057 115.700 -0.067 0.000 2.489 171 S HA 0.157 4.628 4.470 0.002 0.000 0.277 171 S C -0.070 174.503 174.600 -0.045 0.000 1.230 171 S CA -0.861 57.311 58.200 -0.047 0.000 1.053 171 S CB 1.437 64.544 63.200 -0.156 0.000 0.955 171 S HN 0.289 nan 8.310 nan 0.000 0.488 172 R N 3.274 123.751 120.500 -0.037 0.000 2.255 172 R HA 0.382 4.724 4.340 0.002 0.000 0.326 172 R C -1.202 175.039 176.300 -0.097 0.000 0.986 172 R CA -0.428 55.628 56.100 -0.073 0.000 0.847 172 R CB 0.587 30.833 30.300 -0.090 0.000 1.111 172 R HN 0.436 nan 8.270 nan 0.000 0.452 173 V N 5.641 125.491 119.914 -0.107 0.000 2.455 173 V HA 0.042 4.163 4.120 0.002 0.000 0.273 173 V C 0.989 176.955 176.094 -0.215 0.000 1.045 173 V CA -0.044 62.172 62.300 -0.140 0.000 0.976 173 V CB 1.379 33.124 31.823 -0.131 0.000 0.993 173 V HN 0.845 nan 8.190 nan 0.000 0.475 174 E N 2.874 122.933 120.200 -0.236 0.000 2.122 174 E HA 0.064 4.416 4.350 0.002 0.000 0.190 174 E C 0.504 176.684 176.600 -0.700 0.000 0.977 174 E CA 0.946 57.147 56.400 -0.333 0.000 0.820 174 E CB 0.312 29.920 29.700 -0.154 0.000 0.770 174 E HN 0.918 nan 8.360 nan 0.000 0.462 175 c N -1.114 117.150 118.600 -0.560 0.000 3.176 175 c HA 0.496 5.067 4.570 0.002 0.000 0.343 175 c C -0.966 172.964 174.090 -0.267 0.000 1.332 175 c CA -1.403 54.540 56.329 -0.643 0.000 1.200 175 c CB 0.531 42.541 42.510 -0.833 0.000 1.440 175 c HN 0.017 nan 8.230 nan 0.000 0.458 176 I N 2.425 122.903 120.570 -0.152 0.000 2.353 176 I HA 0.797 4.969 4.170 0.002 0.000 0.293 176 I C 0.852 176.908 176.117 -0.103 0.000 0.992 176 I CA 1.154 62.405 61.300 -0.081 0.000 1.268 176 I CB 0.531 38.515 38.000 -0.026 0.000 1.387 176 I HN 1.487 nan 8.210 nan 0.000 0.478 177 G N 6.434 115.170 108.800 -0.108 0.000 2.337 177 G HA2 0.113 4.075 3.960 0.002 0.000 0.298 177 G HA3 0.113 4.075 3.960 0.002 0.000 0.298 177 G C -0.907 173.940 174.900 -0.090 0.000 1.335 177 G CA -0.601 44.356 45.100 -0.239 0.000 0.875 177 G HN 0.639 nan 8.290 nan 0.000 0.579 178 W N -0.133 121.173 121.300 0.010 0.000 2.846 178 W HA 0.625 5.286 4.660 0.003 0.000 0.391 178 W C 0.049 176.593 176.519 0.042 0.000 1.011 178 W CA 0.091 57.449 57.345 0.021 0.000 1.832 178 W CB 0.350 29.814 29.460 0.006 0.000 1.151 178 W HN 0.923 nan 8.180 nan 0.000 0.582 179 S N 1.718 117.488 115.700 0.116 0.000 2.543 179 S HA 0.572 5.043 4.470 0.002 0.000 0.273 179 S C -0.729 173.874 174.600 0.005 0.000 1.152 179 S CA 0.052 58.337 58.200 0.141 0.000 0.910 179 S CB 1.498 64.822 63.200 0.205 0.000 1.105 179 S HN 0.276 nan 8.310 nan 0.000 0.465 180 S N 2.232 117.954 115.700 0.038 0.000 2.643 180 S HA 0.878 5.349 4.470 0.002 0.000 0.270 180 S C -0.780 173.775 174.600 -0.075 0.000 1.166 180 S CA -0.336 57.868 58.200 0.005 0.000 0.815 180 S CB 1.547 64.806 63.200 0.098 0.000 1.139 180 S HN 1.062 nan 8.310 nan 0.000 0.472 181 T N -0.239 114.266 114.554 -0.082 0.000 2.802 181 T HA 0.764 5.115 4.350 0.002 0.000 0.311 181 T C -1.788 172.883 174.700 -0.049 0.000 1.405 181 T CA -0.024 61.963 62.100 -0.188 0.000 1.016 181 T CB 1.452 70.167 68.868 -0.255 0.000 1.352 181 T HN 1.469 nan 8.240 nan 0.000 0.498 182 S N 0.219 115.880 115.700 -0.064 0.000 2.556 182 S HA 0.695 5.167 4.470 0.002 0.000 0.280 182 S C -1.521 173.059 174.600 -0.033 0.000 1.141 182 S CA -0.290 57.893 58.200 -0.028 0.000 0.883 182 S CB 0.162 63.327 63.200 -0.058 0.000 1.103 182 S HN 1.494 nan 8.310 nan 0.000 0.453 183 c N 2.877 121.498 118.600 0.034 0.000 3.241 183 c HA 0.659 5.231 4.570 0.002 0.000 0.348 183 c C -1.037 173.165 174.090 0.186 0.000 1.180 183 c CA -0.886 55.514 56.329 0.118 0.000 1.273 183 c CB 0.834 43.423 42.510 0.132 0.000 1.620 183 c HN 0.995 nan 8.230 nan 0.000 0.510 184 H N 1.817 121.002 119.070 0.192 0.000 2.489 184 H HA 0.323 4.880 4.556 0.002 0.000 0.322 184 H C 0.096 175.648 175.328 0.373 0.000 1.091 184 H CA 0.773 56.928 56.048 0.178 0.000 1.291 184 H CB 1.870 31.597 29.762 -0.057 0.000 1.436 184 H HN 0.955 nan 8.280 nan 0.000 0.480 185 D N 2.111 122.717 120.400 0.343 0.000 2.339 185 D HA 0.115 4.756 4.640 0.002 0.000 0.217 185 D C 1.445 178.178 176.300 0.722 0.000 1.050 185 D CA 0.590 54.892 54.000 0.502 0.000 0.856 185 D CB 0.470 41.508 40.800 0.397 0.000 0.922 185 D HN 0.843 nan 8.370 nan 0.000 0.518 186 G N 0.242 109.576 108.800 0.891 0.000 2.307 186 G HA2 -0.298 3.663 3.960 0.002 0.000 0.210 186 G HA3 -0.298 3.663 3.960 0.002 0.000 0.210 186 G C 1.194 176.378 174.900 0.473 0.000 1.005 186 G CA 0.226 45.782 45.100 0.760 0.000 0.634 186 G HN 0.386 nan 8.290 nan 0.000 0.496 187 K N -0.752 119.863 120.400 0.357 0.000 2.225 187 K HA 0.393 4.715 4.320 0.002 0.000 0.204 187 K C 0.899 177.501 176.600 0.003 0.000 1.047 187 K CA 1.257 57.627 56.287 0.140 0.000 0.970 187 K CB 0.635 33.148 32.500 0.022 0.000 0.939 187 K HN 0.287 nan 8.250 nan 0.000 0.472 188 T N -0.630 113.721 114.554 -0.339 0.000 2.731 188 T HA 0.300 4.652 4.350 0.002 0.000 0.300 188 T C -1.833 172.289 174.700 -0.965 0.000 1.283 188 T CA -0.787 60.895 62.100 -0.697 0.000 1.005 188 T CB 1.665 70.212 68.868 -0.535 0.000 1.420 188 T HN 0.089 nan 8.240 nan 0.000 0.503 189 R N 1.725 121.832 120.500 -0.654 0.000 2.474 189 R HA 0.697 5.038 4.340 0.002 0.000 0.295 189 R C -0.576 175.655 176.300 -0.115 0.000 0.980 189 R CA -0.648 55.272 56.100 -0.301 0.000 0.934 189 R CB 1.154 31.413 30.300 -0.068 0.000 1.101 189 R HN 0.696 nan 8.270 nan 0.000 0.469 190 M N 3.097 122.744 119.600 0.077 0.000 2.227 190 M HA 0.343 4.824 4.480 0.002 0.000 0.335 190 M C -1.452 174.901 176.300 0.089 0.000 1.053 190 M CA -0.194 55.214 55.300 0.180 0.000 0.973 190 M CB 1.842 34.567 32.600 0.208 0.000 1.623 190 M HN 0.598 nan 8.290 nan 0.000 0.434 191 S N 5.608 121.372 115.700 0.108 0.000 2.526 191 S HA 0.714 5.186 4.470 0.002 0.000 0.293 191 S C -0.871 173.772 174.600 0.072 0.000 1.092 191 S CA -0.690 57.544 58.200 0.057 0.000 0.980 191 S CB 1.584 64.790 63.200 0.009 0.000 1.048 191 S HN 0.705 nan 8.310 nan 0.000 0.483 192 I N 1.763 122.343 120.570 0.017 0.000 2.466 192 I HA 0.475 4.646 4.170 0.002 0.000 0.289 192 I C -0.987 175.135 176.117 0.008 0.000 1.026 192 I CA -0.465 60.852 61.300 0.029 0.000 1.078 192 I CB 1.681 39.664 38.000 -0.028 0.000 1.249 192 I HN 0.499 nan 8.210 nan 0.000 0.429 193 c N 6.657 125.269 118.600 0.021 0.000 2.547 193 c HA 0.617 5.188 4.570 0.002 0.000 0.313 193 c C -0.067 173.943 174.090 -0.132 0.000 1.191 193 c CA -0.601 55.687 56.329 -0.068 0.000 1.474 193 c CB 1.423 43.878 42.510 -0.092 0.000 2.081 193 c HN 0.554 nan 8.230 nan 0.000 0.476 194 I N 3.298 123.683 120.570 -0.309 0.000 2.404 194 I HA 0.587 4.759 4.170 0.002 0.000 0.293 194 I C 0.331 175.836 176.117 -1.020 0.000 0.992 194 I CA 0.459 61.445 61.300 -0.523 0.000 1.149 194 I CB 1.635 39.314 38.000 -0.535 0.000 1.315 194 I HN 0.824 nan 8.210 nan 0.000 0.446 195 S N 3.929 119.157 115.700 -0.786 0.000 2.697 195 S HA 1.022 5.493 4.470 0.002 0.000 0.289 195 S C -0.436 174.034 174.600 -0.216 0.000 1.149 195 S CA -0.285 57.462 58.200 -0.754 0.000 0.850 195 S CB 2.322 65.326 63.200 -0.327 0.000 1.151 195 S HN 1.282 nan 8.310 nan 0.000 0.491 196 G N 0.416 109.336 108.800 0.200 0.000 2.357 196 G HA2 0.282 4.244 3.960 0.002 0.000 0.643 196 G HA3 0.282 4.244 3.960 0.002 0.000 0.643 196 G C -3.512 171.610 174.900 0.369 0.000 1.358 196 G CA -0.402 44.841 45.100 0.239 0.000 0.986 196 G HN 0.762 nan 8.290 nan 0.000 0.620 197 P HA 0.220 nan 4.420 nan 0.000 0.273 197 P C 0.538 177.885 177.300 0.079 0.000 1.250 197 P CA -0.350 62.796 63.100 0.078 0.000 0.793 197 P CB 0.669 32.386 31.700 0.029 0.000 1.011 198 N N 1.247 119.932 118.700 -0.026 0.000 2.137 198 N HA -0.178 4.564 4.740 0.002 0.000 0.190 198 N C 1.173 176.677 175.510 -0.009 0.000 1.017 198 N CA 1.601 54.623 53.050 -0.048 0.000 0.859 198 N CB -0.876 37.550 38.487 -0.102 0.000 1.002 198 N HN 0.579 nan 8.380 nan 0.000 0.428 199 N N -0.693 118.001 118.700 -0.010 0.000 2.322 199 N HA 0.023 4.765 4.740 0.002 0.000 0.194 199 N C -0.257 175.250 175.510 -0.004 0.000 1.126 199 N CA 0.199 53.241 53.050 -0.013 0.000 0.845 199 N CB 0.065 38.542 38.487 -0.017 0.000 0.976 199 N HN -0.047 nan 8.380 nan 0.000 0.475 200 N N -0.235 118.475 118.700 0.017 0.000 2.577 200 N HA 0.267 5.008 4.740 0.002 0.000 0.285 200 N C -1.174 174.352 175.510 0.027 0.000 1.658 200 N CA -0.158 52.899 53.050 0.013 0.000 0.865 200 N CB 0.954 39.449 38.487 0.014 0.000 1.419 200 N HN 0.347 nan 8.380 nan 0.000 0.495 201 A N 0.418 123.264 122.820 0.043 0.000 2.313 201 A HA 0.751 5.072 4.320 0.002 0.000 0.261 201 A C 0.313 177.857 177.584 -0.067 0.000 1.090 201 A CA -0.034 52.027 52.037 0.041 0.000 0.807 201 A CB 0.382 19.480 19.000 0.164 0.000 1.055 201 A HN 0.351 nan 8.150 nan 0.000 0.492 202 S N -1.025 114.603 115.700 -0.120 0.000 2.537 202 S HA 0.720 5.192 4.470 0.002 0.000 0.270 202 S C -0.644 173.864 174.600 -0.153 0.000 1.142 202 S CA -0.128 57.998 58.200 -0.124 0.000 0.870 202 S CB 1.251 64.406 63.200 -0.076 0.000 1.112 202 S HN 1.983 nan 8.310 nan 0.000 0.466 203 A N 1.267 124.010 122.820 -0.129 0.000 2.305 203 A HA 0.831 5.153 4.320 0.002 0.000 0.322 203 A C -0.169 177.390 177.584 -0.041 0.000 1.187 203 A CA -0.767 51.224 52.037 -0.077 0.000 0.825 203 A CB 1.078 20.058 19.000 -0.033 0.000 1.164 203 A HN 1.917 nan 8.150 nan 0.000 0.498 204 V N 3.668 123.593 119.914 0.018 0.000 2.444 204 V HA 0.666 4.788 4.120 0.002 0.000 0.294 204 V C -1.155 175.015 176.094 0.126 0.000 1.022 204 V CA -0.631 61.692 62.300 0.039 0.000 0.850 204 V CB 0.951 32.787 31.823 0.021 0.000 0.992 204 V HN 0.634 nan 8.190 nan 0.000 0.426 205 I N 7.707 128.274 120.570 -0.005 0.000 2.312 205 I HA 0.439 4.610 4.170 0.002 0.000 0.291 205 I C -0.505 175.613 176.117 0.002 0.000 1.031 205 I CA 0.198 61.478 61.300 -0.033 0.000 1.293 205 I CB 0.912 38.745 38.000 -0.278 0.000 1.403 205 I HN 0.613 nan 8.210 nan 0.000 0.484 206 W N 6.853 128.124 121.300 -0.048 0.000 2.469 206 W HA 0.501 5.163 4.660 0.002 0.000 0.320 206 W C -0.634 175.937 176.519 0.087 0.000 1.086 206 W CA -0.490 56.863 57.345 0.013 0.000 1.211 206 W CB 0.786 30.244 29.460 -0.003 0.000 1.298 206 W HN 0.285 nan 8.180 nan 0.000 0.525 207 Y N 3.437 123.819 120.300 0.137 0.000 2.396 207 Y HA 0.234 4.785 4.550 0.002 0.000 0.332 207 Y C 0.391 176.342 175.900 0.086 0.000 1.034 207 Y CA -1.531 56.618 58.100 0.081 0.000 1.057 207 Y CB 1.239 39.723 38.460 0.039 0.000 1.220 207 Y HN 0.592 nan 8.280 nan 0.000 0.440 208 N N 4.055 122.503 118.700 -0.420 0.000 2.735 208 N HA -0.257 4.485 4.740 0.002 0.000 0.248 208 N C -0.250 175.247 175.510 -0.021 0.000 1.083 208 N CA 1.563 54.448 53.050 -0.274 0.000 0.703 208 N CB -0.656 37.679 38.487 -0.254 0.000 1.005 208 N HN 0.911 nan 8.380 nan 0.000 0.550 209 R N -2.753 117.800 120.500 0.088 0.000 3.770 209 R HA -0.248 4.094 4.340 0.002 0.000 0.305 209 R C -0.533 176.035 176.300 0.447 0.000 1.184 209 R CA 1.479 57.728 56.100 0.249 0.000 0.823 209 R CB -1.746 28.624 30.300 0.116 0.000 1.285 209 R HN 0.535 nan 8.270 nan 0.000 0.499 210 R N 0.489 121.183 120.500 0.322 0.000 2.686 210 R HA 0.380 4.722 4.340 0.002 0.000 0.283 210 R C -2.530 173.541 176.300 -0.382 0.000 0.978 210 R CA -2.098 54.004 56.100 0.004 0.000 0.897 210 R CB 2.223 32.513 30.300 -0.016 0.000 1.192 210 R HN -0.145 nan 8.270 nan 0.000 0.457 211 P HA 0.038 nan 4.420 nan 0.000 0.276 211 P C -0.095 176.934 177.300 -0.451 0.000 1.243 211 P CA 0.001 62.444 63.100 -1.095 0.000 0.768 211 P CB 1.430 32.421 31.700 -1.181 0.000 0.856 212 V N 2.530 122.269 119.914 -0.290 0.000 2.996 212 V HA 0.143 4.264 4.120 0.002 0.000 0.235 212 V C 0.910 176.949 176.094 -0.091 0.000 1.205 212 V CA 1.241 63.464 62.300 -0.127 0.000 1.225 212 V CB 0.160 31.965 31.823 -0.030 0.000 0.995 212 V HN 0.523 nan 8.190 nan 0.000 0.484 213 T N 0.736 115.238 114.554 -0.086 0.000 2.906 213 T HA 0.709 5.060 4.350 0.002 0.000 0.295 213 T C -1.312 173.359 174.700 -0.048 0.000 1.061 213 T CA -0.432 61.652 62.100 -0.027 0.000 1.000 213 T CB 2.615 71.523 68.868 0.067 0.000 1.103 213 T HN 0.219 nan 8.240 nan 0.000 0.486 214 E N 1.107 121.289 120.200 -0.029 0.000 2.293 214 E HA 0.680 5.032 4.350 0.002 0.000 0.270 214 E C -1.038 175.542 176.600 -0.034 0.000 0.879 214 E CA -0.552 55.823 56.400 -0.041 0.000 0.756 214 E CB 2.051 31.723 29.700 -0.047 0.000 1.208 214 E HN 0.466 nan 8.360 nan 0.000 0.428 215 I N 1.765 122.294 120.570 -0.069 0.000 2.478 215 I HA 0.301 4.473 4.170 0.002 0.000 0.287 215 I C -0.288 175.789 176.117 -0.066 0.000 1.042 215 I CA -0.703 60.546 61.300 -0.086 0.000 1.067 215 I CB 1.568 39.422 38.000 -0.244 0.000 1.233 215 I HN 0.412 nan 8.210 nan 0.000 0.431 216 N N 3.211 121.904 118.700 -0.011 0.000 2.513 216 N HA 0.107 4.849 4.740 0.002 0.000 0.274 216 N C 0.020 175.528 175.510 -0.003 0.000 1.189 216 N CA -0.126 52.916 53.050 -0.013 0.000 0.975 216 N CB 1.231 39.725 38.487 0.011 0.000 1.157 216 N HN 0.569 nan 8.380 nan 0.000 0.465 217 T N 1.889 116.385 114.554 -0.096 0.000 2.933 217 T HA -0.067 4.285 4.350 0.002 0.000 0.306 217 T C 0.944 175.611 174.700 -0.056 0.000 1.045 217 T CA 0.339 62.301 62.100 -0.231 0.000 1.143 217 T CB 0.019 68.776 68.868 -0.184 0.000 1.003 217 T HN 0.667 nan 8.240 nan 0.000 0.540 218 W N 3.431 124.678 121.300 -0.088 0.000 3.013 218 W HA 0.610 5.271 4.660 0.002 0.000 0.280 218 W C 1.265 177.761 176.519 -0.039 0.000 1.249 218 W CA 0.038 57.336 57.345 -0.078 0.000 1.577 218 W CB -0.030 29.350 29.460 -0.133 0.000 1.057 218 W HN 0.680 nan 8.180 nan 0.000 0.613 219 A N 0.934 123.683 122.820 -0.118 0.000 2.551 219 A HA 0.349 4.670 4.320 0.002 0.000 0.252 219 A C 1.200 178.741 177.584 -0.071 0.000 1.199 219 A CA -0.387 51.629 52.037 -0.035 0.000 0.972 219 A CB -0.171 18.813 19.000 -0.027 0.000 1.153 219 A HN 0.155 nan 8.150 nan 0.000 0.559 220 R N -0.074 120.362 120.500 -0.106 0.000 3.416 220 R HA -0.197 4.145 4.340 0.002 0.000 0.263 220 R C -0.417 175.844 176.300 -0.066 0.000 1.053 220 R CA 1.301 57.359 56.100 -0.070 0.000 0.705 220 R CB -2.732 27.551 30.300 -0.029 0.000 1.124 220 R HN 0.748 nan 8.270 nan 0.000 0.444 221 N N 0.337 118.980 118.700 -0.094 0.000 2.751 221 N HA 0.207 4.948 4.740 0.002 0.000 0.238 221 N C -0.308 175.164 175.510 -0.064 0.000 1.351 221 N CA -0.457 52.553 53.050 -0.067 0.000 0.751 221 N CB 0.541 38.995 38.487 -0.055 0.000 1.342 221 N HN 0.278 nan 8.380 nan 0.000 0.540 222 I N 1.417 121.970 120.570 -0.027 0.000 7.316 222 I HA -0.297 3.875 4.170 0.002 0.000 0.126 222 I C -0.159 176.005 176.117 0.079 0.000 1.806 222 I CA 0.143 61.470 61.300 0.046 0.000 2.125 222 I CB -0.950 37.029 38.000 -0.034 0.000 3.572 222 I HN 0.498 nan 8.210 nan 0.000 0.196 223 L N 6.208 127.443 121.223 0.019 0.000 2.578 223 L HA 0.212 4.553 4.340 0.002 0.000 0.279 223 L C 0.839 177.772 176.870 0.106 0.000 1.227 223 L CA 0.886 55.638 54.840 -0.146 0.000 0.900 223 L CB 0.179 42.060 42.059 -0.296 0.000 1.144 223 L HN 0.550 nan 8.230 nan 0.000 0.496 224 R N 2.537 123.102 120.500 0.109 0.000 2.710 224 R HA 0.709 5.051 4.340 0.002 0.000 0.270 224 R C -0.927 175.450 176.300 0.129 0.000 1.021 224 R CA -0.721 55.490 56.100 0.185 0.000 0.889 224 R CB 1.449 31.877 30.300 0.213 0.000 1.243 224 R HN 0.568 nan 8.270 nan 0.000 0.464 225 T N -1.220 113.352 114.554 0.030 0.000 2.573 225 T HA 0.170 4.522 4.350 0.002 0.000 0.259 225 T C 0.653 175.277 174.700 -0.126 0.000 0.886 225 T CA -0.345 61.658 62.100 -0.162 0.000 1.110 225 T CB 1.409 69.979 68.868 -0.497 0.000 1.421 225 T HN 0.649 nan 8.240 nan 0.000 0.523 226 Q N 0.113 119.785 119.800 -0.215 0.000 2.061 226 Q HA -0.083 4.259 4.340 0.002 0.000 0.204 226 Q C -0.013 175.902 176.000 -0.141 0.000 0.984 226 Q CA 1.650 57.345 55.803 -0.179 0.000 0.846 226 Q CB 0.005 28.603 28.738 -0.233 0.000 0.902 226 Q HN 0.616 nan 8.270 nan 0.000 0.421 227 E N -0.735 119.361 120.200 -0.174 0.000 3.413 227 E HA -0.149 4.202 4.350 0.002 0.000 0.300 227 E C -0.496 175.863 176.600 -0.402 0.000 0.891 227 E CA 1.174 57.508 56.400 -0.111 0.000 1.050 227 E CB -2.073 27.725 29.700 0.162 0.000 1.534 227 E HN 0.472 nan 8.360 nan 0.000 0.436 228 S N -1.367 113.908 115.700 -0.710 0.000 2.656 228 S HA 0.500 4.971 4.470 0.002 0.000 0.273 228 S C -0.250 173.865 174.600 -0.809 0.000 1.168 228 S CA -0.583 57.082 58.200 -0.891 0.000 0.817 228 S CB 2.195 65.343 63.200 -0.087 0.000 1.146 228 S HN 0.220 nan 8.310 nan 0.000 0.475 229 E N 0.028 119.964 120.200 -0.439 0.000 2.415 229 E HA 0.362 4.714 4.350 0.002 0.000 0.262 229 E C 0.483 177.021 176.600 -0.103 0.000 1.038 229 E CA -0.743 55.547 56.400 -0.183 0.000 0.921 229 E CB 0.009 29.727 29.700 0.029 0.000 0.950 229 E HN 0.819 nan 8.360 nan 0.000 0.438 230 c N 1.605 120.164 118.600 -0.067 0.000 2.478 230 c HA 0.796 5.367 4.570 0.002 0.000 0.379 230 c C 0.117 174.233 174.090 0.042 0.000 1.470 230 c CA -0.909 55.404 56.329 -0.026 0.000 2.066 230 c CB 0.082 42.584 42.510 -0.014 0.000 2.001 230 c HN 0.607 nan 8.230 nan 0.000 0.550 231 V N -0.528 119.419 119.914 0.054 0.000 2.841 231 V HA 0.557 4.678 4.120 0.002 0.000 0.310 231 V C -0.360 175.800 176.094 0.109 0.000 1.090 231 V CA -0.237 62.112 62.300 0.081 0.000 0.930 231 V CB 1.312 33.158 31.823 0.039 0.000 1.014 231 V HN 1.201 nan 8.190 nan 0.000 0.425 232 c N 2.688 121.375 118.600 0.146 0.000 2.562 232 c HA 0.746 5.317 4.570 0.002 0.000 0.332 232 c C -0.388 173.818 174.090 0.193 0.000 1.201 232 c CA -0.551 55.876 56.329 0.163 0.000 1.803 232 c CB 1.252 43.876 42.510 0.189 0.000 2.328 232 c HN 1.024 nan 8.230 nan 0.000 0.500 233 H N 2.176 121.282 119.070 0.059 0.000 3.096 233 H HA 0.198 4.755 4.556 0.003 0.000 0.335 233 H C -0.098 175.242 175.328 0.021 0.000 0.990 233 H CA 0.025 56.109 56.048 0.059 0.000 1.393 233 H CB 0.832 30.630 29.762 0.059 0.000 1.742 233 H HN 0.877 nan 8.280 nan 0.000 0.501 234 N N 3.344 121.839 118.700 -0.342 0.000 2.727 234 N HA -0.216 4.525 4.740 0.002 0.000 0.249 234 N C 1.047 176.292 175.510 -0.442 0.000 1.048 234 N CA 2.206 55.112 53.050 -0.240 0.000 0.714 234 N CB -1.258 37.073 38.487 -0.260 0.000 0.959 234 N HN 1.155 nan 8.380 nan 0.000 0.544 235 G N -3.052 105.337 108.800 -0.685 0.000 2.225 235 G HA2 -0.288 3.674 3.960 0.002 0.000 0.254 235 G HA3 -0.288 3.674 3.960 0.002 0.000 0.254 235 G C 0.024 174.649 174.900 -0.457 0.000 0.988 235 G CA 0.276 44.617 45.100 -1.266 0.000 0.625 235 G HN 0.815 nan 8.290 nan 0.000 0.527 236 V N 1.337 121.141 119.914 -0.185 0.000 2.385 236 V HA 0.469 4.591 4.120 0.002 0.000 0.269 236 V C 0.511 176.669 176.094 0.106 0.000 1.043 236 V CA -0.254 62.052 62.300 0.011 0.000 0.906 236 V CB 1.285 33.158 31.823 0.083 0.000 0.995 236 V HN 0.459 nan 8.190 nan 0.000 0.467 237 c N 7.540 126.233 118.600 0.154 0.000 2.301 237 c HA 0.444 5.015 4.570 0.002 0.000 0.313 237 c C -2.355 171.855 174.090 0.199 0.000 1.121 237 c CA -1.601 54.835 56.329 0.178 0.000 1.507 237 c CB 0.269 42.893 42.510 0.189 0.000 1.975 237 c HN 0.612 nan 8.230 nan 0.000 0.425 238 P HA 0.404 nan 4.420 nan 0.000 0.275 238 P C -0.637 176.650 177.300 -0.023 0.000 1.227 238 P CA 0.066 63.098 63.100 -0.113 0.000 0.781 238 P CB 0.819 32.384 31.700 -0.225 0.000 0.906 239 V N 3.339 123.252 119.914 -0.002 0.000 2.760 239 V HA 0.286 4.408 4.120 0.002 0.000 0.309 239 V C -0.264 175.801 176.094 -0.048 0.000 1.077 239 V CA -0.758 61.536 62.300 -0.010 0.000 0.910 239 V CB 2.535 34.429 31.823 0.118 0.000 1.008 239 V HN 0.178 nan 8.190 nan 0.000 0.424 240 V N 4.767 124.581 119.914 -0.166 0.000 2.394 240 V HA 0.580 4.701 4.120 0.002 0.000 0.282 240 V C -0.647 175.371 176.094 -0.127 0.000 1.031 240 V CA -0.268 61.991 62.300 -0.070 0.000 0.881 240 V CB 1.126 32.896 31.823 -0.088 0.000 0.982 240 V HN 0.653 nan 8.190 nan 0.000 0.451 241 F N 1.578 121.615 119.950 0.144 0.000 2.579 241 F HA 0.757 5.285 4.527 0.002 0.000 0.324 241 F C 0.454 176.384 175.800 0.216 0.000 1.058 241 F CA -0.529 57.587 58.000 0.194 0.000 0.944 241 F CB 2.545 41.777 39.000 0.387 0.000 1.245 241 F HN 0.327 nan 8.300 nan 0.000 0.477 242 T N 0.774 115.527 114.554 0.331 0.000 2.916 242 T HA 0.408 4.759 4.350 0.002 0.000 0.298 242 T C -1.980 172.733 174.700 0.020 0.000 1.031 242 T CA -0.701 61.514 62.100 0.192 0.000 0.993 242 T CB 2.008 70.909 68.868 0.055 0.000 1.045 242 T HN 0.449 nan 8.240 nan 0.000 0.454 243 D N 0.458 120.825 120.400 -0.054 0.000 2.964 243 D HA 0.671 5.312 4.640 0.002 0.000 0.234 243 D C 0.138 176.372 176.300 -0.111 0.000 1.223 243 D CA 0.549 54.362 54.000 -0.311 0.000 0.889 243 D CB 1.773 41.920 40.800 -1.087 0.000 1.609 243 D HN 0.975 nan 8.370 nan 0.000 0.523 244 G N 1.283 110.032 108.800 -0.085 0.000 2.331 244 G HA2 0.108 4.069 3.960 0.002 0.000 0.479 244 G HA3 0.108 4.069 3.960 0.002 0.000 0.479 244 G C -0.546 174.357 174.900 0.004 0.000 1.262 244 G CA -0.214 44.870 45.100 -0.027 0.000 1.029 244 G HN 0.610 nan 8.290 nan 0.000 0.487 245 S N -0.264 115.439 115.700 0.005 0.000 2.558 245 S HA 0.451 4.923 4.470 0.002 0.000 0.287 245 S C 1.564 176.238 174.600 0.122 0.000 1.321 245 S CA 1.040 59.242 58.200 0.002 0.000 1.048 245 S CB 0.808 63.955 63.200 -0.089 0.000 0.844 245 S HN 2.132 nan 8.310 nan 0.000 0.512 246 A N 2.752 125.607 122.820 0.059 0.000 2.267 246 A HA 0.243 4.564 4.320 0.002 0.000 0.213 246 A C 1.363 178.861 177.584 -0.143 0.000 1.192 246 A CA 0.690 52.775 52.037 0.081 0.000 0.851 246 A CB -0.066 18.969 19.000 0.059 0.000 0.881 246 A HN 0.993 nan 8.150 nan 0.000 0.494 247 T N -4.033 110.397 114.554 -0.207 0.000 3.442 247 T HA 0.551 4.902 4.350 0.002 0.000 0.295 247 T C 0.275 174.497 174.700 -0.797 0.000 1.007 247 T CA 0.335 62.251 62.100 -0.307 0.000 0.962 247 T CB 0.158 68.952 68.868 -0.124 0.000 1.187 247 T HN 0.942 nan 8.240 nan 0.000 0.490 248 G N 1.572 109.751 108.800 -1.034 0.000 2.495 248 G HA2 0.633 4.594 3.960 0.002 0.000 0.294 248 G HA3 0.633 4.594 3.960 0.002 0.000 0.294 248 G C -3.349 171.000 174.900 -0.918 0.000 1.397 248 G CA -1.190 42.995 45.100 -1.524 0.000 0.790 248 G HN 0.011 nan 8.290 nan 0.000 0.486 249 P HA 0.417 nan 4.420 nan 0.000 0.266 249 P C -0.173 177.127 177.300 0.001 0.000 1.195 249 P CA 0.428 63.484 63.100 -0.074 0.000 0.768 249 P CB 1.535 33.248 31.700 0.021 0.000 0.838 250 A N 2.998 125.861 122.820 0.072 0.000 2.437 250 A HA 0.536 4.858 4.320 0.002 0.000 0.288 250 A C -0.695 176.943 177.584 0.090 0.000 1.201 250 A CA -0.696 51.369 52.037 0.047 0.000 0.795 250 A CB 1.109 20.103 19.000 -0.012 0.000 1.359 250 A HN 0.506 nan 8.150 nan 0.000 0.435 251 E N 0.949 121.245 120.200 0.160 0.000 2.070 251 E HA 0.383 4.734 4.350 0.002 0.000 0.261 251 E C -1.094 175.732 176.600 0.377 0.000 0.926 251 E CA -0.240 56.326 56.400 0.277 0.000 0.760 251 E CB 1.239 31.184 29.700 0.409 0.000 1.133 251 E HN 0.476 nan 8.360 nan 0.000 0.420 252 T N 3.144 117.831 114.554 0.221 0.000 2.845 252 T HA 0.395 4.747 4.350 0.002 0.000 0.288 252 T C 0.050 174.856 174.700 0.177 0.000 0.980 252 T CA -0.481 61.749 62.100 0.216 0.000 1.071 252 T CB 0.793 69.719 68.868 0.097 0.000 0.941 252 T HN 0.244 nan 8.240 nan 0.000 0.487 253 R N 2.044 122.673 120.500 0.215 0.000 2.750 253 R HA 0.568 4.909 4.340 0.002 0.000 0.281 253 R C -0.938 175.449 176.300 0.146 0.000 0.972 253 R CA -0.990 55.151 56.100 0.069 0.000 0.912 253 R CB 1.734 31.850 30.300 -0.307 0.000 1.187 253 R HN 0.429 nan 8.270 nan 0.000 0.464 254 I N 3.034 123.594 120.570 -0.016 0.000 2.355 254 I HA 0.282 4.453 4.170 0.002 0.000 0.288 254 I C -0.708 175.262 176.117 -0.246 0.000 0.999 254 I CA -0.709 60.499 61.300 -0.153 0.000 1.163 254 I CB 0.717 38.478 38.000 -0.399 0.000 1.316 254 I HN 0.495 nan 8.210 nan 0.000 0.454 255 Y N 5.523 125.675 120.300 -0.246 0.000 2.342 255 Y HA 0.391 4.942 4.550 0.002 0.000 0.334 255 Y C -0.450 175.053 175.900 -0.663 0.000 1.067 255 Y CA -0.321 57.541 58.100 -0.396 0.000 1.128 255 Y CB 1.465 39.611 38.460 -0.524 0.000 1.200 255 Y HN 0.322 nan 8.280 nan 0.000 0.464 256 Y N 3.963 124.124 120.300 -0.232 0.000 2.417 256 Y HA 0.395 4.947 4.550 0.002 0.000 0.336 256 Y C -0.907 174.884 175.900 -0.181 0.000 0.961 256 Y CA -0.897 57.127 58.100 -0.127 0.000 1.215 256 Y CB 0.236 38.647 38.460 -0.083 0.000 1.120 256 Y HN 0.391 nan 8.280 nan 0.000 0.499 257 F N 2.292 122.353 119.950 0.185 0.000 2.432 257 F HA 0.602 5.130 4.527 0.002 0.000 0.329 257 F C 0.059 175.868 175.800 0.016 0.000 1.076 257 F CA -1.173 56.893 58.000 0.109 0.000 1.018 257 F CB 1.687 40.741 39.000 0.091 0.000 1.201 257 F HN 0.185 nan 8.300 nan 0.000 0.489 258 K N 1.406 121.895 120.400 0.149 0.000 2.615 258 K HA 0.266 4.587 4.320 0.002 0.000 0.249 258 K C -0.874 175.612 176.600 -0.190 0.000 0.977 258 K CA -0.361 55.893 56.287 -0.055 0.000 0.833 258 K CB 0.800 33.261 32.500 -0.065 0.000 1.208 258 K HN 0.738 nan 8.250 nan 0.000 0.443 259 E N 2.586 122.474 120.200 -0.519 0.000 2.476 259 E HA -0.259 4.092 4.350 0.002 0.000 0.251 259 E C 0.517 176.605 176.600 -0.852 0.000 1.130 259 E CA 0.814 56.490 56.400 -1.205 0.000 0.736 259 E CB -1.394 28.025 29.700 -0.468 0.000 1.298 259 E HN 1.162 nan 8.360 nan 0.000 0.400 260 G N -0.300 108.197 108.800 -0.506 0.000 2.184 260 G HA2 -0.388 3.573 3.960 0.002 0.000 0.264 260 G HA3 -0.388 3.573 3.960 0.002 0.000 0.264 260 G C 0.237 175.164 174.900 0.045 0.000 0.975 260 G CA 1.005 46.018 45.100 -0.146 0.000 0.642 260 G HN 0.282 nan 8.290 nan 0.000 0.536 261 K N -0.133 120.316 120.400 0.082 0.000 2.098 261 K HA 0.644 4.966 4.320 0.002 0.000 0.258 261 K C 0.248 177.022 176.600 0.290 0.000 0.973 261 K CA -0.927 55.459 56.287 0.164 0.000 0.898 261 K CB 1.637 34.176 32.500 0.065 0.000 1.057 261 K HN 0.177 nan 8.250 nan 0.000 0.447 262 I N 3.884 124.607 120.570 0.254 0.000 2.379 262 I HA -0.029 4.143 4.170 0.002 0.000 0.290 262 I C 1.207 177.375 176.117 0.085 0.000 1.063 262 I CA 0.011 61.405 61.300 0.158 0.000 1.351 262 I CB 0.371 38.493 38.000 0.204 0.000 1.410 262 I HN 0.494 nan 8.210 nan 0.000 0.505 263 L N 5.697 126.951 121.223 0.051 0.000 2.249 263 L HA 0.174 4.515 4.340 0.002 0.000 0.207 263 L C 0.875 177.735 176.870 -0.017 0.000 1.090 263 L CA 0.770 55.622 54.840 0.020 0.000 0.802 263 L CB -0.133 41.937 42.059 0.019 0.000 0.947 263 L HN 0.597 nan 8.230 nan 0.000 0.453 264 K N -0.336 120.066 120.400 0.002 0.000 2.660 264 K HA 0.201 4.523 4.320 0.002 0.000 0.285 264 K C -2.274 174.330 176.600 0.007 0.000 0.997 264 K CA -0.768 55.484 56.287 -0.059 0.000 0.861 264 K CB 1.616 34.035 32.500 -0.135 0.000 1.469 264 K HN 0.087 nan 8.250 nan 0.000 0.395 265 W N 2.022 123.132 121.300 -0.316 0.000 3.107 265 W HA 0.620 5.282 4.660 0.002 0.000 0.331 265 W C -1.520 174.806 176.519 -0.322 0.000 1.204 265 W CA -0.654 56.342 57.345 -0.581 0.000 1.184 265 W CB 1.147 29.703 29.460 -1.506 0.000 1.421 265 W HN 0.601 nan 8.180 nan 0.000 0.544 266 E N 2.804 123.072 120.200 0.114 0.000 2.317 266 E HA 0.417 4.768 4.350 0.002 0.000 0.270 266 E C -2.549 174.213 176.600 0.270 0.000 0.885 266 E CA -2.152 54.281 56.400 0.056 0.000 0.760 266 E CB 3.083 32.884 29.700 0.168 0.000 1.227 266 E HN 0.036 nan 8.360 nan 0.000 0.434 267 P HA 0.024 nan 4.420 nan 0.000 0.271 267 P C -0.362 177.071 177.300 0.221 0.000 1.218 267 P CA -0.578 62.657 63.100 0.226 0.000 0.780 267 P CB 0.708 32.519 31.700 0.185 0.000 0.901 268 L N 2.171 123.505 121.223 0.184 0.000 2.525 268 L HA 0.329 4.670 4.340 0.002 0.000 0.278 268 L C -0.077 176.954 176.870 0.267 0.000 1.218 268 L CA 0.740 55.733 54.840 0.255 0.000 0.878 268 L CB -0.474 41.675 42.059 0.151 0.000 1.127 268 L HN 0.609 nan 8.230 nan 0.000 0.492 269 A N 2.995 126.010 122.820 0.325 0.000 2.475 269 A HA 0.978 5.300 4.320 0.002 0.000 0.281 269 A C 0.228 177.834 177.584 0.038 0.000 1.263 269 A CA -0.145 51.935 52.037 0.071 0.000 0.776 269 A CB 0.586 19.532 19.000 -0.090 0.000 1.347 269 A HN 1.917 nan 8.150 nan 0.000 0.443 270 G N -1.413 107.383 108.800 -0.006 0.000 2.587 270 G HA2 0.134 4.096 3.960 0.002 0.000 0.212 270 G HA3 0.134 4.096 3.960 0.002 0.000 0.212 270 G C 0.557 175.485 174.900 0.047 0.000 1.327 270 G CA 0.739 45.842 45.100 0.004 0.000 0.898 270 G HN 2.133 nan 8.290 nan 0.000 0.551 271 T N -1.340 113.249 114.554 0.059 0.000 3.086 271 T HA 0.635 4.986 4.350 0.002 0.000 0.250 271 T C 1.238 176.038 174.700 0.167 0.000 1.074 271 T CA 1.514 63.684 62.100 0.115 0.000 0.988 271 T CB 0.256 69.206 68.868 0.137 0.000 0.988 271 T HN 2.163 nan 8.240 nan 0.000 0.530 272 A N 1.943 124.777 122.820 0.022 0.000 2.492 272 A HA 0.417 4.738 4.320 0.002 0.000 0.254 272 A C 1.280 178.939 177.584 0.124 0.000 1.091 272 A CA -0.490 51.467 52.037 -0.134 0.000 0.768 272 A CB 0.379 19.235 19.000 -0.239 0.000 1.028 272 A HN 0.144 nan 8.150 nan 0.000 0.498 273 K N 0.812 121.388 120.400 0.292 0.000 2.356 273 K HA 0.069 4.391 4.320 0.002 0.000 0.195 273 K C 0.324 177.203 176.600 0.465 0.000 1.037 273 K CA 0.891 57.383 56.287 0.341 0.000 1.014 273 K CB 0.087 32.742 32.500 0.259 0.000 0.815 273 K HN 0.829 nan 8.250 nan 0.000 0.507 274 H N -0.482 118.751 119.070 0.273 0.000 3.123 274 H HA 0.271 4.829 4.556 0.003 0.000 0.346 274 H C -1.534 173.886 175.328 0.153 0.000 1.138 274 H CA -0.542 55.669 56.048 0.272 0.000 1.273 274 H CB 1.280 31.292 29.762 0.416 0.000 1.926 274 H HN -0.211 nan 8.280 nan 0.000 0.524 275 I N 3.572 124.072 120.570 -0.117 0.000 2.545 275 I HA 0.361 4.533 4.170 0.002 0.000 0.292 275 I C -0.284 175.808 176.117 -0.042 0.000 1.040 275 I CA -0.364 60.917 61.300 -0.031 0.000 1.068 275 I CB 1.989 39.967 38.000 -0.037 0.000 1.251 275 I HN 0.627 nan 8.210 nan 0.000 0.424 276 E N 3.805 124.032 120.200 0.046 0.000 2.372 276 E HA 0.273 4.625 4.350 0.002 0.000 0.279 276 E C -1.090 175.515 176.600 0.009 0.000 0.946 276 E CA -0.716 55.715 56.400 0.051 0.000 0.769 276 E CB 2.144 31.925 29.700 0.135 0.000 1.230 276 E HN 0.506 nan 8.360 nan 0.000 0.442 277 E N 0.228 120.421 120.200 -0.012 0.000 2.210 277 E HA -0.231 4.120 4.350 0.002 0.000 0.201 277 E C -0.829 175.729 176.600 -0.070 0.000 1.339 277 E CA 0.103 56.468 56.400 -0.057 0.000 0.699 277 E CB -1.583 28.050 29.700 -0.111 0.000 1.126 277 E HN 0.344 nan 8.360 nan 0.000 0.355 278 c N 1.332 119.890 118.600 -0.070 0.000 2.634 278 c HA 0.162 4.734 4.570 0.002 0.000 0.418 278 c C 1.168 175.222 174.090 -0.060 0.000 1.373 278 c CA -0.222 56.068 56.329 -0.065 0.000 1.756 278 c CB 0.362 42.824 42.510 -0.079 0.000 2.589 278 c HN 0.384 nan 8.230 nan 0.000 0.602 279 S N 2.078 117.766 115.700 -0.021 0.000 2.438 279 S HA 0.501 4.973 4.470 0.002 0.000 0.316 279 S C -0.277 174.334 174.600 0.018 0.000 1.084 279 S CA -0.463 57.748 58.200 0.018 0.000 1.107 279 S CB 0.430 63.685 63.200 0.091 0.000 0.981 279 S HN 0.861 nan 8.310 nan 0.000 0.466 280 c N 3.166 121.771 118.600 0.008 0.000 2.667 280 c HA 0.923 5.495 4.570 0.002 0.000 0.323 280 c C -0.715 173.419 174.090 0.073 0.000 1.214 280 c CA -1.038 55.276 56.329 -0.026 0.000 1.721 280 c CB 0.442 42.907 42.510 -0.076 0.000 2.275 280 c HN 0.956 nan 8.230 nan 0.000 0.491 281 Y N -1.073 119.206 120.300 -0.034 0.000 2.638 281 Y HA 0.811 5.362 4.550 0.002 0.000 0.335 281 Y C -0.377 175.537 175.900 0.022 0.000 1.155 281 Y CA -0.874 57.229 58.100 0.006 0.000 1.046 281 Y CB 1.020 39.511 38.460 0.051 0.000 1.303 281 Y HN 0.898 nan 8.280 nan 0.000 0.460 282 G N 0.834 109.710 108.800 0.127 0.000 2.524 282 G HA2 0.670 4.631 3.960 0.002 0.000 0.310 282 G HA3 0.670 4.631 3.960 0.002 0.000 0.310 282 G C -1.920 173.128 174.900 0.247 0.000 1.279 282 G CA -1.058 44.078 45.100 0.059 0.000 0.974 282 G HN 0.954 nan 8.290 nan 0.000 0.484 283 E N -0.111 120.234 120.200 0.241 0.000 2.378 283 E HA 0.492 4.843 4.350 0.002 0.000 0.283 283 E C -0.082 176.622 176.600 0.174 0.000 0.979 283 E CA -1.128 55.478 56.400 0.344 0.000 0.795 283 E CB 0.945 30.885 29.700 0.399 0.000 1.221 283 E HN 0.503 nan 8.360 nan 0.000 0.428 284 R N 2.027 122.610 120.500 0.139 0.000 3.251 284 R HA -0.156 4.185 4.340 0.002 0.000 0.249 284 R C 0.186 176.483 176.300 -0.006 0.000 0.949 284 R CA 0.764 56.898 56.100 0.055 0.000 0.645 284 R CB -2.290 28.036 30.300 0.043 0.000 1.065 284 R HN 1.615 nan 8.270 nan 0.000 0.452 285 A N -0.556 122.221 122.820 -0.072 0.000 2.826 285 A HA -0.281 4.040 4.320 0.002 0.000 0.274 285 A C 0.301 177.746 177.584 -0.232 0.000 1.443 285 A CA 2.026 53.863 52.037 -0.334 0.000 0.833 285 A CB -0.887 17.923 19.000 -0.317 0.000 1.023 285 A HN 0.720 nan 8.150 nan 0.000 0.600 286 E N -0.943 119.191 120.200 -0.110 0.000 2.293 286 E HA 0.720 5.072 4.350 0.002 0.000 0.270 286 E C -0.894 175.653 176.600 -0.089 0.000 0.879 286 E CA -0.884 55.469 56.400 -0.078 0.000 0.756 286 E CB 1.244 30.919 29.700 -0.041 0.000 1.208 286 E HN 0.464 nan 8.360 nan 0.000 0.428 287 I N 3.033 123.541 120.570 -0.102 0.000 2.362 287 I HA 0.263 4.434 4.170 0.002 0.000 0.289 287 I C -0.516 175.456 176.117 -0.241 0.000 0.994 287 I CA -0.450 60.751 61.300 -0.166 0.000 1.158 287 I CB 2.069 40.017 38.000 -0.087 0.000 1.315 287 I HN 0.416 nan 8.210 nan 0.000 0.451 288 T N 5.084 119.342 114.554 -0.494 0.000 2.771 288 T HA 0.384 4.735 4.350 0.002 0.000 0.281 288 T C -0.654 173.803 174.700 -0.405 0.000 0.982 288 T CA -0.314 61.500 62.100 -0.477 0.000 0.978 288 T CB 0.733 69.212 68.868 -0.648 0.000 0.930 288 T HN 0.505 nan 8.240 nan 0.000 0.447 289 c N 3.352 121.836 118.600 -0.193 0.000 2.340 289 c HA 0.620 5.191 4.570 0.002 0.000 0.323 289 c C 0.620 174.671 174.090 -0.064 0.000 1.260 289 c CA -0.851 55.410 56.329 -0.113 0.000 1.464 289 c CB 0.727 43.178 42.510 -0.099 0.000 2.156 289 c HN 0.855 nan 8.230 nan 0.000 0.476 290 T N 2.816 117.355 114.554 -0.024 0.000 2.756 290 T HA 0.472 4.823 4.350 0.002 0.000 0.290 290 T C 0.215 174.905 174.700 -0.018 0.000 0.985 290 T CA -0.203 61.888 62.100 -0.015 0.000 0.955 290 T CB 0.372 69.243 68.868 0.005 0.000 0.930 290 T HN 0.821 nan 8.240 nan 0.000 0.451 291 c N 2.201 120.781 118.600 -0.033 0.000 2.880 291 c HA 0.794 5.366 4.570 0.002 0.000 0.387 291 c C 0.083 174.170 174.090 -0.005 0.000 2.619 291 c CA -0.967 55.346 56.329 -0.027 0.000 1.790 291 c CB 0.872 43.360 42.510 -0.036 0.000 2.560 291 c HN 0.838 nan 8.230 nan 0.000 0.452 292 K N 1.155 121.568 120.400 0.022 0.000 2.482 292 K HA 0.294 4.615 4.320 0.002 0.000 0.251 292 K C -2.048 174.646 176.600 0.158 0.000 0.936 292 K CA -0.045 56.282 56.287 0.068 0.000 0.791 292 K CB 1.565 34.086 32.500 0.034 0.000 1.213 292 K HN 0.741 nan 8.250 nan 0.000 0.428 293 D N 3.579 124.097 120.400 0.197 0.000 2.456 293 D HA 0.081 4.723 4.640 0.002 0.000 0.219 293 D C 0.419 176.847 176.300 0.213 0.000 1.126 293 D CA -0.087 54.091 54.000 0.297 0.000 0.890 293 D CB 0.828 41.835 40.800 0.344 0.000 1.025 293 D HN 0.764 nan 8.370 nan 0.000 0.511 294 N N 3.250 122.072 118.700 0.204 0.000 2.270 294 N HA -0.131 4.611 4.740 0.002 0.000 0.181 294 N C 1.320 176.844 175.510 0.024 0.000 1.016 294 N CA 0.812 53.906 53.050 0.073 0.000 0.870 294 N CB -0.007 38.524 38.487 0.072 0.000 0.979 294 N HN 0.490 nan 8.380 nan 0.000 0.431 295 W N 1.002 122.087 121.300 -0.358 0.000 2.381 295 W HA -0.043 4.619 4.660 0.002 0.000 0.321 295 W C 1.543 178.005 176.519 -0.094 0.000 1.196 295 W CA 1.749 58.932 57.345 -0.271 0.000 1.304 295 W CB -0.525 28.724 29.460 -0.353 0.000 1.166 295 W HN 0.183 nan 8.180 nan 0.000 0.473 296 Q N -1.645 118.064 119.800 -0.152 0.000 2.384 296 Q HA 0.234 4.575 4.340 0.002 0.000 0.264 296 Q C 0.958 176.870 176.000 -0.147 0.000 0.825 296 Q CA 0.444 56.066 55.803 -0.301 0.000 0.984 296 Q CB 0.539 28.871 28.738 -0.675 0.000 1.183 296 Q HN 0.104 nan 8.270 nan 0.000 0.537 297 G N 0.035 108.811 108.800 -0.039 0.000 2.390 297 G HA2 0.275 4.236 3.960 0.002 0.000 0.270 297 G HA3 0.275 4.236 3.960 0.002 0.000 0.270 297 G C 0.091 175.039 174.900 0.080 0.000 1.211 297 G CA -0.263 44.846 45.100 0.016 0.000 0.842 297 G HN 0.019 nan 8.290 nan 0.000 0.519 298 S N 0.872 116.622 115.700 0.084 0.000 2.511 298 S HA 0.032 4.503 4.470 0.002 0.000 0.214 298 S C 1.045 175.692 174.600 0.079 0.000 0.997 298 S CA -0.363 57.891 58.200 0.091 0.000 0.908 298 S CB -0.063 63.203 63.200 0.110 0.000 0.803 298 S HN 0.840 nan 8.310 nan 0.000 0.504 299 N N 1.847 120.608 118.700 0.103 0.000 2.493 299 N HA 0.217 4.958 4.740 0.002 0.000 0.275 299 N C -0.585 175.053 175.510 0.214 0.000 1.186 299 N CA -0.412 52.698 53.050 0.101 0.000 0.978 299 N CB 0.482 39.020 38.487 0.086 0.000 1.184 299 N HN 0.023 nan 8.380 nan 0.000 0.487 300 R N 0.212 120.814 120.500 0.170 0.000 2.368 300 R HA 0.399 4.740 4.340 0.002 0.000 0.302 300 R C -2.135 174.220 176.300 0.091 0.000 1.002 300 R CA -1.638 54.541 56.100 0.133 0.000 0.929 300 R CB 1.172 31.490 30.300 0.030 0.000 1.073 300 R HN 0.544 nan 8.270 nan 0.000 0.464 301 P HA 0.066 nan 4.420 nan 0.000 0.271 301 P C -0.691 176.491 177.300 -0.196 0.000 1.218 301 P CA -0.127 62.702 63.100 -0.451 0.000 0.780 301 P CB 1.033 32.428 31.700 -0.509 0.000 0.901 302 V N 4.214 124.018 119.914 -0.184 0.000 2.638 302 V HA 0.406 4.527 4.120 0.002 0.000 0.306 302 V C 0.245 176.298 176.094 -0.069 0.000 1.052 302 V CA -0.566 61.681 62.300 -0.088 0.000 0.885 302 V CB 1.952 33.749 31.823 -0.043 0.000 0.999 302 V HN 0.395 nan 8.190 nan 0.000 0.424 303 I N 4.626 125.167 120.570 -0.049 0.000 2.389 303 I HA 0.540 4.711 4.170 0.002 0.000 0.288 303 I C 0.025 176.132 176.117 -0.017 0.000 0.999 303 I CA -0.472 60.825 61.300 -0.004 0.000 1.129 303 I CB 1.623 39.612 38.000 -0.019 0.000 1.288 303 I HN 0.431 nan 8.210 nan 0.000 0.444 304 R N 6.744 127.256 120.500 0.020 0.000 2.295 304 R HA 0.655 4.997 4.340 0.002 0.000 0.324 304 R C -0.991 175.343 176.300 0.055 0.000 0.968 304 R CA -0.615 55.483 56.100 -0.003 0.000 0.837 304 R CB 1.662 31.956 30.300 -0.009 0.000 1.133 304 R HN 0.534 nan 8.270 nan 0.000 0.450 305 I N 1.700 122.288 120.570 0.031 0.000 2.404 305 I HA 0.155 4.326 4.170 0.002 0.000 0.293 305 I C -0.257 175.901 176.117 0.069 0.000 0.992 305 I CA -0.691 60.666 61.300 0.096 0.000 1.149 305 I CB 1.820 39.864 38.000 0.073 0.000 1.315 305 I HN 0.400 nan 8.210 nan 0.000 0.446 306 D N 8.654 129.113 120.400 0.097 0.000 2.412 306 D HA 0.225 4.867 4.640 0.002 0.000 0.224 306 D C -1.747 174.597 176.300 0.074 0.000 1.093 306 D CA -2.299 51.724 54.000 0.038 0.000 0.850 306 D CB 1.647 42.451 40.800 0.007 0.000 1.046 306 D HN 0.233 nan 8.370 nan 0.000 0.507 307 P HA -0.051 nan 4.420 nan 0.000 0.241 307 P C 1.187 178.538 177.300 0.086 0.000 1.191 307 P CA 0.148 63.336 63.100 0.148 0.000 0.771 307 P CB 0.839 32.636 31.700 0.162 0.000 0.929 308 V N 0.769 120.707 119.914 0.040 0.000 2.374 308 V HA 0.018 4.140 4.120 0.002 0.000 0.241 308 V C 2.732 178.797 176.094 -0.048 0.000 1.034 308 V CA 1.896 64.217 62.300 0.034 0.000 1.037 308 V CB -1.439 30.418 31.823 0.057 0.000 0.682 308 V HN 0.049 nan 8.190 nan 0.000 0.463 309 A N -0.886 121.894 122.820 -0.066 0.000 2.119 309 A HA 0.049 4.370 4.320 0.002 0.000 0.216 309 A C 1.358 178.818 177.584 -0.207 0.000 1.152 309 A CA 0.754 52.728 52.037 -0.105 0.000 0.708 309 A CB -0.530 18.426 19.000 -0.073 0.000 0.805 309 A HN 0.548 nan 8.150 nan 0.000 0.460 310 M N 0.268 119.701 119.600 -0.278 0.000 2.298 310 M HA -0.157 4.324 4.480 0.002 0.000 0.196 310 M C 0.021 176.038 176.300 -0.472 0.000 0.531 310 M CA 0.867 55.722 55.300 -0.741 0.000 0.459 310 M CB -2.609 29.364 32.600 -1.045 0.000 1.279 310 M HN 0.649 nan 8.290 nan 0.000 0.915 311 T N -2.729 111.779 114.554 -0.075 0.000 2.887 311 T HA 0.940 5.291 4.350 0.002 0.000 0.292 311 T C -0.555 174.282 174.700 0.228 0.000 1.087 311 T CA -0.680 61.462 62.100 0.070 0.000 1.009 311 T CB 2.942 71.791 68.868 -0.032 0.000 1.203 311 T HN 0.547 nan 8.240 nan 0.000 0.518 312 H N -1.117 117.988 119.070 0.057 0.000 2.948 312 H HA 0.759 5.317 4.556 0.002 0.000 0.315 312 H C -1.328 174.010 175.328 0.017 0.000 1.360 312 H CA -0.628 55.447 56.048 0.046 0.000 1.125 312 H CB 1.277 31.078 29.762 0.066 0.000 1.844 312 H HN 1.045 nan 8.280 nan 0.000 0.529 313 T N -1.218 113.310 114.554 -0.043 0.000 2.865 313 T HA 0.643 4.995 4.350 0.002 0.000 0.294 313 T C -0.554 174.173 174.700 0.045 0.000 1.119 313 T CA -0.470 61.571 62.100 -0.098 0.000 1.007 313 T CB 1.675 70.513 68.868 -0.051 0.000 1.225 313 T HN 1.062 nan 8.240 nan 0.000 0.515 314 S N 0.274 115.983 115.700 0.015 0.000 2.541 314 S HA 0.772 5.244 4.470 0.002 0.000 0.271 314 S C -1.023 173.568 174.600 -0.015 0.000 1.133 314 S CA -0.629 57.581 58.200 0.015 0.000 0.876 314 S CB 2.128 65.353 63.200 0.042 0.000 1.105 314 S HN 1.385 nan 8.310 nan 0.000 0.470 315 Q N 0.998 120.763 119.800 -0.058 0.000 2.813 315 Q HA 0.609 4.951 4.340 0.002 0.000 0.338 315 Q C -1.912 174.008 176.000 -0.133 0.000 0.785 315 Q CA -1.039 54.757 55.803 -0.012 0.000 0.834 315 Q CB 0.556 29.323 28.738 0.047 0.000 1.329 315 Q HN 0.675 nan 8.270 nan 0.000 0.511 316 Y N -0.125 120.190 120.300 0.025 0.000 2.549 316 Y HA 0.546 5.098 4.550 0.003 0.000 0.339 316 Y C -0.096 175.811 175.900 0.011 0.000 1.053 316 Y CA -1.098 57.015 58.100 0.022 0.000 1.105 316 Y CB 1.741 40.216 38.460 0.024 0.000 1.258 316 Y HN 0.461 nan 8.280 nan 0.000 0.478 317 I N 1.996 122.665 120.570 0.165 0.000 2.587 317 I HA -0.128 4.044 4.170 0.002 0.000 0.284 317 I C 0.556 176.721 176.117 0.079 0.000 1.134 317 I CA 0.128 61.478 61.300 0.083 0.000 1.410 317 I CB 0.390 38.414 38.000 0.040 0.000 1.392 317 I HN 0.842 nan 8.210 nan 0.000 0.545 318 c N 3.477 122.108 118.600 0.052 0.000 2.422 318 c HA -0.121 4.451 4.570 0.002 0.000 0.279 318 c C 1.901 175.982 174.090 -0.015 0.000 1.305 318 c CA 0.338 56.683 56.329 0.028 0.000 1.757 318 c CB -0.811 41.711 42.510 0.021 0.000 1.962 318 c HN 0.877 nan 8.230 nan 0.000 0.499 319 S N 1.798 117.481 115.700 -0.028 0.000 2.573 319 S HA -0.021 4.451 4.470 0.002 0.000 0.297 319 S C -0.754 173.778 174.600 -0.112 0.000 1.280 319 S CA -0.565 57.597 58.200 -0.064 0.000 1.061 319 S CB 0.678 63.839 63.200 -0.065 0.000 0.812 319 S HN 0.396 nan 8.310 nan 0.000 0.500 320 P HA -0.003 nan 4.420 nan 0.000 0.230 320 P C 0.080 177.258 177.300 -0.203 0.000 1.158 320 P CA 0.394 63.367 63.100 -0.211 0.000 0.769 320 P CB -0.091 31.510 31.700 -0.166 0.000 0.807 321 V N 2.657 122.482 119.914 -0.149 0.000 2.326 321 V HA 0.036 4.158 4.120 0.002 0.000 0.249 321 V C 0.965 176.975 176.094 -0.139 0.000 1.114 321 V CA -0.132 62.087 62.300 -0.136 0.000 1.028 321 V CB -0.797 30.955 31.823 -0.118 0.000 1.170 321 V HN -0.013 nan 8.190 nan 0.000 0.494 322 L N 4.696 125.826 121.223 -0.155 0.000 2.416 322 L HA 0.265 4.606 4.340 0.002 0.000 0.272 322 L C 1.364 178.173 176.870 -0.101 0.000 1.161 322 L CA 0.184 54.947 54.840 -0.130 0.000 0.845 322 L CB 0.864 42.839 42.059 -0.140 0.000 1.119 322 L HN 0.722 nan 8.230 nan 0.000 0.464 323 T N -3.763 110.743 114.554 -0.081 0.000 3.084 323 T HA 0.135 4.486 4.350 0.002 0.000 0.270 323 T C 0.276 174.942 174.700 -0.057 0.000 1.008 323 T CA -0.529 61.513 62.100 -0.097 0.000 0.900 323 T CB 0.131 68.914 68.868 -0.141 0.000 1.084 323 T HN 0.447 nan 8.240 nan 0.000 0.538 324 D N 1.899 122.291 120.400 -0.014 0.000 2.478 324 D HA 0.356 4.998 4.640 0.002 0.000 0.269 324 D C -0.494 175.820 176.300 0.023 0.000 1.232 324 D CA -0.406 53.605 54.000 0.018 0.000 1.059 324 D CB 1.062 41.890 40.800 0.047 0.000 1.104 324 D HN 0.333 nan 8.370 nan 0.000 0.566 325 N N 0.159 118.889 118.700 0.051 0.000 2.452 325 N HA 0.198 4.940 4.740 0.002 0.000 0.277 325 N C -2.994 172.561 175.510 0.076 0.000 1.078 325 N CA -1.133 51.954 53.050 0.063 0.000 0.947 325 N CB 2.541 41.077 38.487 0.083 0.000 1.655 325 N HN 0.091 nan 8.380 nan 0.000 0.490 326 P HA 0.185 nan 4.420 nan 0.000 0.272 326 P C -0.925 176.403 177.300 0.047 0.000 1.254 326 P CA 0.132 63.265 63.100 0.056 0.000 0.795 326 P CB 0.930 32.661 31.700 0.052 0.000 1.022 327 R N -1.922 118.602 120.500 0.039 0.000 2.690 327 R HA 0.606 4.947 4.340 0.002 0.000 0.269 327 R C -3.155 173.169 176.300 0.041 0.000 1.037 327 R CA -2.039 54.085 56.100 0.041 0.000 0.877 327 R CB 0.232 30.547 30.300 0.025 0.000 1.255 327 R HN 0.123 nan 8.270 nan 0.000 0.467 328 P HA 0.114 nan 4.420 nan 0.000 0.277 328 P C -0.745 176.574 177.300 0.032 0.000 1.276 328 P CA -0.602 62.537 63.100 0.064 0.000 0.788 328 P CB 0.413 32.193 31.700 0.132 0.000 1.114 329 N N 0.471 119.185 118.700 0.023 0.000 2.415 329 N HA 0.036 4.777 4.740 0.002 0.000 0.248 329 N C -0.312 175.174 175.510 -0.040 0.000 1.271 329 N CA 0.200 53.245 53.050 -0.008 0.000 0.913 329 N CB -0.111 38.374 38.487 -0.003 0.000 1.129 329 N HN 0.370 nan 8.380 nan 0.000 0.444 330 D N 1.776 122.132 120.400 -0.073 0.000 2.417 330 D HA 0.134 4.775 4.640 0.002 0.000 0.250 330 D C -1.415 174.815 176.300 -0.118 0.000 1.166 330 D CA -0.480 53.443 54.000 -0.129 0.000 0.881 330 D CB 0.475 41.207 40.800 -0.114 0.000 1.164 330 D HN 0.335 nan 8.370 nan 0.000 0.467 331 P HA 0.122 nan 4.420 nan 0.000 0.312 331 P C 0.584 177.823 177.300 -0.103 0.000 1.308 331 P CA -0.176 62.857 63.100 -0.112 0.000 0.743 331 P CB 0.555 32.173 31.700 -0.137 0.000 1.364 332 T N -4.142 110.375 114.554 -0.063 0.000 3.022 332 T HA 0.245 4.597 4.350 0.002 0.000 0.250 332 T C 0.711 175.377 174.700 -0.057 0.000 1.060 332 T CA 0.036 62.103 62.100 -0.055 0.000 1.013 332 T CB -0.324 68.525 68.868 -0.032 0.000 0.982 332 T HN 0.294 nan 8.240 nan 0.000 0.508 336 K N -0.622 119.802 120.400 0.040 0.000 2.397 336 K HA 0.473 4.794 4.320 0.002 0.000 0.253 336 K C -0.054 176.562 176.600 0.027 0.000 0.932 336 K CA -0.796 55.509 56.287 0.030 0.000 0.795 336 K CB 2.102 34.606 32.500 0.007 0.000 1.159 336 K HN 0.438 nan 8.250 nan 0.000 0.424 337 c N 1.615 120.240 118.600 0.043 0.000 2.504 337 c HA 0.034 4.605 4.570 0.002 0.000 0.279 337 c C 1.053 175.237 174.090 0.156 0.000 1.358 337 c CA 0.241 56.623 56.329 0.089 0.000 1.747 337 c CB -0.753 41.792 42.510 0.059 0.000 2.037 337 c HN 0.868 nan 8.230 nan 0.000 0.503 338 N N -0.104 118.662 118.700 0.111 0.000 2.241 338 N HA 0.164 4.906 4.740 0.002 0.000 0.238 338 N C -1.207 174.366 175.510 0.106 0.000 1.244 338 N CA 0.070 53.222 53.050 0.169 0.000 0.880 338 N CB 0.573 39.120 38.487 0.099 0.000 1.179 338 N HN 0.437 nan 8.380 nan 0.000 0.513 339 D N 0.193 120.508 120.400 -0.142 0.000 2.602 339 D HA 0.230 4.872 4.640 0.002 0.000 0.236 339 D C -2.862 172.910 176.300 -0.879 0.000 1.209 339 D CA -1.287 52.512 54.000 -0.334 0.000 0.831 339 D CB 2.918 43.593 40.800 -0.208 0.000 1.478 339 D HN -0.148 nan 8.370 nan 0.000 0.438 340 P HA 0.029 nan 4.420 nan 0.000 0.271 340 P C -0.820 176.234 177.300 -0.410 0.000 1.216 340 P CA -0.092 62.539 63.100 -0.782 0.000 0.776 340 P CB 0.417 31.863 31.700 -0.422 0.000 0.881 341 Y N 6.375 126.465 120.300 -0.350 0.000 2.359 341 Y HA 0.264 4.816 4.550 0.002 0.000 0.334 341 Y C -1.907 173.893 175.900 -0.166 0.000 1.058 341 Y CA -1.851 56.121 58.100 -0.212 0.000 1.244 341 Y CB 0.645 39.016 38.460 -0.147 0.000 1.187 341 Y HN 0.340 nan 8.280 nan 0.000 0.510 342 P HA 0.417 nan 4.420 nan 0.000 0.284 342 P C 0.019 177.162 177.300 -0.261 0.000 1.292 342 P CA 0.508 63.379 63.100 -0.382 0.000 0.800 342 P CB 1.925 33.390 31.700 -0.392 0.000 1.188 343 G N -0.866 107.847 108.800 -0.144 0.000 2.545 343 G HA2 -0.118 3.843 3.960 0.002 0.000 0.195 343 G HA3 -0.118 3.843 3.960 0.002 0.000 0.195 343 G C -0.073 174.815 174.900 -0.021 0.000 1.009 343 G CA -0.366 44.698 45.100 -0.060 0.000 0.703 343 G HN 0.612 nan 8.290 nan 0.000 0.479 344 N N 0.942 119.631 118.700 -0.018 0.000 2.425 344 N HA 0.404 5.145 4.740 0.002 0.000 0.289 344 N C -1.720 173.790 175.510 -0.001 0.000 1.074 344 N CA -0.579 52.473 53.050 0.004 0.000 0.905 344 N CB 1.671 40.174 38.487 0.027 0.000 1.586 344 N HN 0.178 nan 8.380 nan 0.000 0.490 345 N N 0.555 119.264 118.700 0.015 0.000 2.404 345 N HA 0.329 5.071 4.740 0.002 0.000 0.297 345 N C -0.442 175.108 175.510 0.067 0.000 1.163 345 N CA -0.433 52.641 53.050 0.041 0.000 0.864 345 N CB 0.907 39.430 38.487 0.060 0.000 1.247 345 N HN 0.500 nan 8.380 nan 0.000 0.510 346 N N 0.160 118.922 118.700 0.103 0.000 2.686 346 N HA -0.251 4.490 4.740 0.002 0.000 0.261 346 N C -1.070 174.475 175.510 0.058 0.000 1.001 346 N CA 0.525 53.623 53.050 0.080 0.000 0.764 346 N CB -0.710 37.820 38.487 0.071 0.000 0.898 346 N HN 0.551 nan 8.380 nan 0.000 0.544 347 N N -0.759 117.978 118.700 0.062 0.000 3.348 347 N HA 0.731 5.472 4.740 0.002 0.000 0.233 347 N C -0.689 174.866 175.510 0.075 0.000 1.440 347 N CA 0.428 53.518 53.050 0.066 0.000 0.887 347 N CB 1.500 40.022 38.487 0.058 0.000 1.410 347 N HN 0.331 nan 8.380 nan 0.000 0.502 348 G N -0.771 108.081 108.800 0.085 0.000 2.327 348 G HA2 0.466 4.427 3.960 0.002 0.000 0.291 348 G HA3 0.466 4.427 3.960 0.002 0.000 0.291 348 G C -2.066 172.895 174.900 0.101 0.000 1.290 348 G CA 0.170 45.321 45.100 0.085 0.000 0.857 348 G HN 0.998 nan 8.290 nan 0.000 0.520 349 V N -0.196 119.762 119.914 0.073 0.000 2.969 349 V HA 0.717 4.838 4.120 0.002 0.000 0.304 349 V C -0.208 175.825 176.094 -0.101 0.000 1.192 349 V CA -0.780 61.558 62.300 0.063 0.000 0.962 349 V CB 1.865 33.793 31.823 0.175 0.000 1.045 349 V HN 1.087 nan 8.190 nan 0.000 0.428 350 K N 3.428 123.550 120.400 -0.464 0.000 2.448 350 K HA 0.560 4.881 4.320 0.002 0.000 0.278 350 K C 0.053 176.573 176.600 -0.134 0.000 1.009 350 K CA 0.945 56.964 56.287 -0.447 0.000 0.995 350 K CB 0.661 32.601 32.500 -0.933 0.000 0.917 350 K HN 1.043 nan 8.250 nan 0.000 0.481 351 G N 2.368 111.155 108.800 -0.022 0.000 2.749 351 G HA2 0.676 4.637 3.960 0.002 0.000 0.300 351 G HA3 0.676 4.637 3.960 0.002 0.000 0.300 351 G C -1.592 173.398 174.900 0.150 0.000 1.352 351 G CA -0.807 44.350 45.100 0.096 0.000 0.789 351 G HN 0.652 nan 8.290 nan 0.000 0.509 352 F N -1.344 118.567 119.950 -0.065 0.000 2.831 352 F HA 0.880 5.408 4.527 0.003 0.000 0.318 352 F C -0.512 175.233 175.800 -0.092 0.000 1.174 352 F CA -0.853 57.090 58.000 -0.095 0.000 0.918 352 F CB 1.552 40.468 39.000 -0.140 0.000 1.364 352 F HN 1.232 nan 8.300 nan 0.000 0.475 353 S N -0.493 115.051 115.700 -0.261 0.000 2.587 353 S HA 0.660 5.132 4.470 0.002 0.000 0.269 353 S C -2.449 172.096 174.600 -0.093 0.000 1.154 353 S CA -0.810 57.229 58.200 -0.268 0.000 0.824 353 S CB 1.391 64.506 63.200 -0.141 0.000 1.118 353 S HN 0.835 nan 8.310 nan 0.000 0.462 354 Y N 0.844 121.224 120.300 0.132 0.000 2.345 354 Y HA 0.561 5.112 4.550 0.002 0.000 0.331 354 Y C -0.510 175.493 175.900 0.171 0.000 0.959 354 Y CA -0.719 57.414 58.100 0.056 0.000 1.204 354 Y CB 1.591 40.048 38.460 -0.005 0.000 1.135 354 Y HN 0.588 nan 8.280 nan 0.000 0.477 355 L N 4.272 125.707 121.223 0.354 0.000 2.283 355 L HA 0.400 4.741 4.340 0.002 0.000 0.281 355 L C -0.534 176.495 176.870 0.265 0.000 1.033 355 L CA -0.193 54.800 54.840 0.256 0.000 0.848 355 L CB 0.856 43.029 42.059 0.192 0.000 1.226 355 L HN 0.560 nan 8.230 nan 0.000 0.429 356 D N 2.746 123.273 120.400 0.212 0.000 2.968 356 D HA 0.398 5.039 4.640 0.002 0.000 0.301 356 D C 0.731 177.104 176.300 0.122 0.000 1.226 356 D CA 0.619 54.727 54.000 0.179 0.000 0.746 356 D CB 0.656 41.575 40.800 0.198 0.000 1.278 356 D HN 0.618 nan 8.370 nan 0.000 0.544 357 G N 0.155 109.012 108.800 0.094 0.000 2.591 357 G HA2 -0.376 3.585 3.960 0.002 0.000 0.298 357 G HA3 -0.376 3.585 3.960 0.002 0.000 0.298 357 G C 1.419 176.350 174.900 0.051 0.000 1.195 357 G CA 1.266 46.403 45.100 0.062 0.000 0.989 357 G HN 0.994 nan 8.290 nan 0.000 0.551 358 V N -1.349 118.590 119.914 0.041 0.000 2.759 358 V HA 0.094 4.215 4.120 0.002 0.000 0.256 358 V C 1.722 177.841 176.094 0.042 0.000 1.080 358 V CA 2.670 64.984 62.300 0.025 0.000 1.101 358 V CB -0.541 31.296 31.823 0.023 0.000 0.698 358 V HN 0.729 nan 8.190 nan 0.000 0.477 359 N N 1.166 119.919 118.700 0.089 0.000 2.878 359 N HA 0.090 4.832 4.740 0.002 0.000 0.282 359 N C -0.204 175.452 175.510 0.244 0.000 1.284 359 N CA 0.182 53.329 53.050 0.163 0.000 1.053 359 N CB -0.733 37.830 38.487 0.126 0.000 1.382 359 N HN 0.578 nan 8.380 nan 0.000 0.529 360 T N 0.410 115.056 114.554 0.153 0.000 2.767 360 T HA 0.330 4.681 4.350 0.002 0.000 0.284 360 T C -0.897 173.884 174.700 0.136 0.000 0.973 360 T CA -0.187 62.020 62.100 0.179 0.000 0.996 360 T CB 0.476 69.392 68.868 0.079 0.000 0.927 360 T HN 0.189 nan 8.240 nan 0.000 0.456 361 W N 3.241 124.632 121.300 0.152 0.000 2.739 361 W HA 0.621 5.283 4.660 0.003 0.000 0.331 361 W C -1.004 175.524 176.519 0.015 0.000 1.049 361 W CA -0.821 56.619 57.345 0.158 0.000 1.234 361 W CB 1.178 30.873 29.460 0.393 0.000 1.404 361 W HN 0.342 nan 8.180 nan 0.000 0.477 362 L N 3.371 124.654 121.223 0.101 0.000 2.329 362 L HA 0.839 5.180 4.340 0.002 0.000 0.279 362 L C 0.674 177.359 176.870 -0.308 0.000 1.014 362 L CA -0.953 53.791 54.840 -0.160 0.000 0.814 362 L CB 1.284 43.252 42.059 -0.152 0.000 1.257 362 L HN 0.558 nan 8.230 nan 0.000 0.424 363 G N 2.308 110.723 108.800 -0.641 0.000 2.410 363 G HA2 0.816 4.778 3.960 0.002 0.000 0.330 363 G HA3 0.816 4.778 3.960 0.002 0.000 0.330 363 G C -0.914 173.634 174.900 -0.586 0.000 1.142 363 G CA -0.482 44.234 45.100 -0.639 0.000 0.902 363 G HN 0.798 nan 8.290 nan 0.000 0.491 364 R N -0.864 119.080 120.500 -0.927 0.000 2.709 364 R HA 0.495 4.836 4.340 0.002 0.000 0.270 364 R C -0.500 175.298 176.300 -0.836 0.000 1.038 364 R CA -0.785 54.910 56.100 -0.675 0.000 0.872 364 R CB 0.247 30.339 30.300 -0.348 0.000 1.259 364 R HN 0.686 nan 8.270 nan 0.000 0.473 365 T N -0.456 113.886 114.554 -0.354 0.000 2.898 365 T HA 0.257 4.608 4.350 0.002 0.000 0.301 365 T C 1.466 176.087 174.700 -0.132 0.000 1.049 365 T CA -0.629 61.393 62.100 -0.130 0.000 1.095 365 T CB 0.560 69.463 68.868 0.060 0.000 0.976 365 T HN 0.553 nan 8.240 nan 0.000 0.539 366 I N 0.936 121.467 120.570 -0.065 0.000 2.233 366 I HA -0.040 4.131 4.170 0.002 0.000 0.243 366 I C 2.013 178.115 176.117 -0.025 0.000 1.093 366 I CA 0.577 61.847 61.300 -0.051 0.000 1.380 366 I CB -0.383 37.604 38.000 -0.022 0.000 1.067 366 I HN 0.701 nan 8.210 nan 0.000 0.413 367 S N 1.333 117.036 115.700 0.005 0.000 2.562 367 S HA 0.082 4.554 4.470 0.002 0.000 0.281 367 S C 1.075 175.687 174.600 0.021 0.000 1.333 367 S CA -0.416 57.796 58.200 0.020 0.000 1.052 367 S CB 0.599 63.831 63.200 0.053 0.000 0.884 367 S HN 0.336 nan 8.310 nan 0.000 0.506 368 I N 1.992 122.573 120.570 0.018 0.000 3.603 368 I HA 0.340 4.511 4.170 0.002 0.000 0.297 368 I C 1.506 177.646 176.117 0.037 0.000 1.269 368 I CA 0.532 61.843 61.300 0.018 0.000 1.361 368 I CB -0.222 37.783 38.000 0.008 0.000 1.063 368 I HN 0.548 nan 8.210 nan 0.000 0.448 369 A N 1.017 123.866 122.820 0.049 0.000 1.993 369 A HA 0.349 4.671 4.320 0.002 0.000 0.207 369 A C 1.267 178.903 177.584 0.086 0.000 1.224 369 A CA 0.804 52.877 52.037 0.060 0.000 0.749 369 A CB -0.177 18.857 19.000 0.056 0.000 0.884 369 A HN 0.566 nan 8.150 nan 0.000 0.467 370 S N -1.486 114.286 115.700 0.119 0.000 2.697 370 S HA 0.586 5.058 4.470 0.002 0.000 0.289 370 S C -0.670 174.057 174.600 0.212 0.000 1.149 370 S CA -0.845 57.457 58.200 0.171 0.000 0.850 370 S CB 0.906 64.252 63.200 0.243 0.000 1.151 370 S HN 0.228 nan 8.310 nan 0.000 0.491 371 R N 1.150 121.803 120.500 0.255 0.000 3.710 371 R HA 0.429 4.771 4.340 0.002 0.000 0.201 371 R C -0.393 176.168 176.300 0.435 0.000 1.641 371 R CA -0.022 56.252 56.100 0.290 0.000 1.390 371 R CB -0.043 30.401 30.300 0.239 0.000 1.341 371 R HN 0.507 nan 8.270 nan 0.000 0.728 372 S N 0.698 116.587 115.700 0.314 0.000 2.557 372 S HA 0.658 5.129 4.470 0.002 0.000 0.291 372 S C -0.088 174.586 174.600 0.124 0.000 1.116 372 S CA 0.132 58.455 58.200 0.205 0.000 0.992 372 S CB 1.432 64.685 63.200 0.088 0.000 1.028 372 S HN 0.828 nan 8.310 nan 0.000 0.484 373 G N 2.587 111.449 108.800 0.104 0.000 2.888 373 G HA2 -0.129 3.832 3.960 0.002 0.000 0.441 373 G HA3 -0.129 3.832 3.960 0.002 0.000 0.441 373 G C -1.278 173.756 174.900 0.223 0.000 1.461 373 G CA 0.023 45.193 45.100 0.116 0.000 0.897 373 G HN 1.262 nan 8.290 nan 0.000 0.547 374 Y N 0.374 120.723 120.300 0.081 0.000 2.424 374 Y HA 0.526 5.077 4.550 0.002 0.000 0.323 374 Y C -0.363 175.583 175.900 0.077 0.000 1.174 374 Y CA -0.100 58.050 58.100 0.083 0.000 1.060 374 Y CB 1.537 40.074 38.460 0.128 0.000 1.314 374 Y HN 1.090 nan 8.280 nan 0.000 0.439 375 E N 5.008 125.031 120.200 -0.296 0.000 2.383 375 E HA 0.610 4.961 4.350 0.002 0.000 0.275 375 E C -1.738 174.752 176.600 -0.184 0.000 0.918 375 E CA -1.279 55.071 56.400 -0.084 0.000 0.764 375 E CB 2.343 32.009 29.700 -0.057 0.000 1.252 375 E HN 0.354 nan 8.360 nan 0.000 0.449 376 M N 2.510 122.124 119.600 0.023 0.000 2.294 376 M HA 0.461 4.942 4.480 0.002 0.000 0.335 376 M C -1.020 175.470 176.300 0.317 0.000 1.079 376 M CA -0.703 54.654 55.300 0.095 0.000 0.982 376 M CB 0.959 33.580 32.600 0.035 0.000 1.651 376 M HN 0.606 nan 8.290 nan 0.000 0.437 377 L N 2.578 123.922 121.223 0.201 0.000 2.381 377 L HA 0.510 4.851 4.340 0.002 0.000 0.274 377 L C 0.061 176.762 176.870 -0.282 0.000 0.988 377 L CA -0.704 54.124 54.840 -0.020 0.000 0.824 377 L CB 2.322 44.327 42.059 -0.089 0.000 1.263 377 L HN 0.627 nan 8.230 nan 0.000 0.410 378 K N 3.046 122.942 120.400 -0.840 0.000 2.285 378 K HA 0.449 4.771 4.320 0.002 0.000 0.286 378 K C -1.195 175.089 176.600 -0.526 0.000 1.072 378 K CA -0.327 55.226 56.287 -1.224 0.000 0.913 378 K CB 0.889 32.416 32.500 -1.622 0.000 1.067 378 K HN 0.394 nan 8.250 nan 0.000 0.479 379 V N 7.613 127.321 119.914 -0.344 0.000 2.327 379 V HA 0.231 4.352 4.120 0.002 0.000 0.272 379 V C -2.365 173.649 176.094 -0.133 0.000 1.019 379 V CA -2.062 60.123 62.300 -0.191 0.000 0.814 379 V CB 1.072 32.813 31.823 -0.136 0.000 1.040 379 V HN 0.800 nan 8.190 nan 0.000 0.440 380 P HA 0.135 nan 4.420 nan 0.000 0.263 380 P C 0.481 177.760 177.300 -0.036 0.000 1.195 380 P CA 0.511 63.570 63.100 -0.067 0.000 0.762 380 P CB 0.171 31.835 31.700 -0.059 0.000 0.799 381 N N 1.465 120.160 118.700 -0.008 0.000 2.747 381 N HA -0.250 4.491 4.740 0.002 0.000 0.249 381 N C 1.040 176.551 175.510 0.000 0.000 1.107 381 N CA 1.010 54.064 53.050 0.006 0.000 0.707 381 N CB -1.509 36.979 38.487 0.002 0.000 1.054 381 N HN 0.508 nan 8.380 nan 0.000 0.555 382 A N 0.423 123.238 122.820 -0.007 0.000 1.917 382 A HA -0.174 4.147 4.320 0.002 0.000 0.219 382 A C 2.286 179.873 177.584 0.005 0.000 1.182 382 A CA 1.812 53.840 52.037 -0.014 0.000 0.633 382 A CB -0.301 18.685 19.000 -0.024 0.000 0.819 382 A HN 0.331 nan 8.150 nan 0.000 0.448 383 L N 0.150 121.387 121.223 0.024 0.000 2.083 383 L HA -0.117 4.224 4.340 0.002 0.000 0.209 383 L C 2.420 179.309 176.870 0.032 0.000 1.083 383 L CA 2.937 57.798 54.840 0.034 0.000 0.752 383 L CB -0.526 41.562 42.059 0.047 0.000 0.899 383 L HN 0.569 nan 8.230 nan 0.000 0.433 384 T N -5.176 109.393 114.554 0.025 0.000 2.985 384 T HA 0.133 4.485 4.350 0.002 0.000 0.254 384 T C 0.480 175.188 174.700 0.012 0.000 1.021 384 T CA -0.078 62.035 62.100 0.021 0.000 0.957 384 T CB -0.182 68.698 68.868 0.021 0.000 1.047 384 T HN 0.221 nan 8.240 nan 0.000 0.511 385 D N 2.995 123.397 120.400 0.004 0.000 2.427 385 D HA 0.198 4.839 4.640 0.002 0.000 0.226 385 D C 0.257 176.548 176.300 -0.014 0.000 1.076 385 D CA -0.575 53.422 54.000 -0.006 0.000 0.849 385 D CB 1.190 41.983 40.800 -0.012 0.000 1.052 385 D HN 0.253 nan 8.370 nan 0.000 0.515 386 D N 2.596 122.989 120.400 -0.011 0.000 2.371 386 D HA -0.088 4.554 4.640 0.002 0.000 0.234 386 D C 0.470 176.751 176.300 -0.033 0.000 1.049 386 D CA 0.571 54.560 54.000 -0.019 0.000 0.907 386 D CB 0.111 40.907 40.800 -0.007 0.000 0.891 386 D HN 0.338 nan 8.370 nan 0.000 0.531 387 K N -0.174 120.206 120.400 -0.033 0.000 2.483 387 K HA 0.098 4.420 4.320 0.002 0.000 0.206 387 K C -0.049 176.524 176.600 -0.046 0.000 1.086 387 K CA -0.174 56.090 56.287 -0.039 0.000 1.052 387 K CB 0.997 33.480 32.500 -0.029 0.000 0.904 387 K HN 0.113 nan 8.250 nan 0.000 0.557 388 S N 1.661 117.332 115.700 -0.047 0.000 2.549 388 S HA 0.174 4.645 4.470 0.002 0.000 0.286 388 S C 0.018 174.576 174.600 -0.069 0.000 1.314 388 S CA -0.173 57.994 58.200 -0.054 0.000 1.062 388 S CB 0.974 64.144 63.200 -0.050 0.000 0.865 388 S HN -0.019 nan 8.310 nan 0.000 0.498 389 K N 1.733 122.090 120.400 -0.072 0.000 2.433 389 K HA 0.581 4.903 4.320 0.002 0.000 0.252 389 K C -3.113 173.431 176.600 -0.094 0.000 1.015 389 K CA -2.310 53.929 56.287 -0.080 0.000 0.860 389 K CB 1.242 33.702 32.500 -0.067 0.000 1.359 389 K HN 0.307 nan 8.250 nan 0.000 0.452 390 P HA 0.136 nan 4.420 nan 0.000 0.275 390 P C 0.318 177.550 177.300 -0.115 0.000 1.228 390 P CA 0.030 63.053 63.100 -0.128 0.000 0.786 390 P CB 0.576 32.211 31.700 -0.109 0.000 0.927 391 T N -1.842 112.621 114.554 -0.151 0.000 2.975 391 T HA 0.222 4.574 4.350 0.002 0.000 0.257 391 T C 0.346 174.992 174.700 -0.089 0.000 1.003 391 T CA 0.044 62.080 62.100 -0.106 0.000 0.932 391 T CB 0.278 69.085 68.868 -0.102 0.000 1.087 391 T HN 0.459 nan 8.240 nan 0.000 0.512 395 Q N -0.201 119.875 119.800 0.461 0.000 2.268 395 Q HA 0.547 4.889 4.340 0.002 0.000 0.266 395 Q C -1.010 175.177 176.000 0.311 0.000 1.006 395 Q CA -0.532 55.518 55.803 0.411 0.000 0.824 395 Q CB 1.952 31.010 28.738 0.533 0.000 1.306 395 Q HN 0.556 nan 8.270 nan 0.000 0.424 396 T N 4.918 119.630 114.554 0.263 0.000 2.832 396 T HA 0.243 4.595 4.350 0.002 0.000 0.296 396 T C 0.918 175.801 174.700 0.304 0.000 0.968 396 T CA -0.288 61.948 62.100 0.227 0.000 1.107 396 T CB 0.470 69.441 68.868 0.171 0.000 0.916 396 T HN 0.485 nan 8.240 nan 0.000 0.517 397 I N 2.385 123.156 120.570 0.334 0.000 3.039 397 I HA 0.201 4.373 4.170 0.002 0.000 0.270 397 I C 0.476 176.823 176.117 0.385 0.000 1.150 397 I CA 0.677 62.240 61.300 0.439 0.000 1.448 397 I CB -0.093 38.220 38.000 0.522 0.000 1.197 397 I HN 0.293 nan 8.210 nan 0.000 0.450 398 V N 2.801 122.899 119.914 0.306 0.000 2.686 398 V HA 0.378 4.499 4.120 0.002 0.000 0.306 398 V C -0.011 176.163 176.094 0.133 0.000 1.065 398 V CA -0.788 61.640 62.300 0.215 0.000 0.894 398 V CB 2.761 34.731 31.823 0.245 0.000 1.004 398 V HN 0.028 nan 8.190 nan 0.000 0.424 399 L N 2.747 124.004 121.223 0.056 0.000 2.483 399 L HA 0.207 4.549 4.340 0.002 0.000 0.276 399 L C 1.751 178.608 176.870 -0.021 0.000 1.213 399 L CA 0.262 55.108 54.840 0.011 0.000 0.843 399 L CB 0.123 42.166 42.059 -0.028 0.000 1.107 399 L HN 0.789 nan 8.230 nan 0.000 0.487 400 N N 0.194 118.874 118.700 -0.034 0.000 2.519 400 N HA -0.126 4.615 4.740 0.002 0.000 0.186 400 N C 0.926 176.339 175.510 -0.161 0.000 1.062 400 N CA 1.077 54.087 53.050 -0.067 0.000 0.910 400 N CB 0.269 38.727 38.487 -0.048 0.000 0.958 400 N HN 0.814 nan 8.380 nan 0.000 0.445 401 T N -2.964 111.488 114.554 -0.170 0.000 3.188 401 T HA 0.192 4.544 4.350 0.002 0.000 0.250 401 T C -0.215 174.265 174.700 -0.366 0.000 1.077 401 T CA -0.182 61.764 62.100 -0.255 0.000 0.967 401 T CB 0.292 69.059 68.868 -0.168 0.000 1.006 401 T HN -0.028 nan 8.240 nan 0.000 0.552 402 D N 0.309 120.513 120.400 -0.327 0.000 2.575 402 D HA 0.287 4.929 4.640 0.002 0.000 0.236 402 D C -0.910 175.229 176.300 -0.269 0.000 1.075 402 D CA -0.660 53.150 54.000 -0.316 0.000 0.860 402 D CB 1.530 42.271 40.800 -0.099 0.000 1.475 402 D HN 0.353 nan 8.370 nan 0.000 0.474 403 W N 1.429 122.763 121.300 0.057 0.000 2.238 403 W HA 0.217 4.878 4.660 0.002 0.000 0.321 403 W C 1.369 177.947 176.519 0.099 0.000 1.293 403 W CA -0.333 57.052 57.345 0.067 0.000 1.204 403 W CB 0.805 30.292 29.460 0.044 0.000 1.167 403 W HN 0.287 nan 8.180 nan 0.000 0.553 404 S N 1.967 117.917 115.700 0.417 0.000 3.362 404 S HA 0.981 5.453 4.470 0.002 0.000 0.235 404 S C 0.252 175.022 174.600 0.282 0.000 1.026 404 S CA -0.119 58.272 58.200 0.317 0.000 1.257 404 S CB 1.335 64.752 63.200 0.361 0.000 1.187 404 S HN 0.877 nan 8.310 nan 0.000 0.660 405 G N -0.746 108.224 108.800 0.284 0.000 2.513 405 G HA2 0.309 4.270 3.960 0.002 0.000 0.182 405 G HA3 0.309 4.270 3.960 0.002 0.000 0.182 405 G C -1.657 173.478 174.900 0.392 0.000 1.190 405 G CA -0.752 44.516 45.100 0.280 0.000 0.987 405 G HN 0.533 nan 8.290 nan 0.000 0.479 406 Y N 1.547 121.947 120.300 0.166 0.000 2.511 406 Y HA 0.508 5.059 4.550 0.002 0.000 0.347 406 Y C 1.251 177.218 175.900 0.111 0.000 1.257 406 Y CA -0.321 57.885 58.100 0.177 0.000 1.469 406 Y CB 0.933 39.530 38.460 0.228 0.000 1.353 406 Y HN 0.833 nan 8.280 nan 0.000 0.617 407 S N -0.225 115.554 115.700 0.133 0.000 2.541 407 S HA 0.915 5.387 4.470 0.002 0.000 0.271 407 S C -0.539 173.850 174.600 -0.352 0.000 1.133 407 S CA -0.387 57.658 58.200 -0.258 0.000 0.876 407 S CB 2.086 65.234 63.200 -0.087 0.000 1.105 407 S HN 1.029 nan 8.310 nan 0.000 0.470 408 G N 0.602 108.728 108.800 -1.123 0.000 2.649 408 G HA2 0.688 4.650 3.960 0.002 0.000 0.290 408 G HA3 0.688 4.650 3.960 0.002 0.000 0.290 408 G C -0.949 173.557 174.900 -0.657 0.000 1.426 408 G CA -0.408 44.353 45.100 -0.565 0.000 0.794 408 G HN 1.382 nan 8.290 nan 0.000 0.483 409 S N -1.008 114.558 115.700 -0.223 0.000 2.608 409 S HA 0.909 5.380 4.470 0.002 0.000 0.291 409 S C -0.659 174.108 174.600 0.278 0.000 1.146 409 S CA -0.606 57.538 58.200 -0.092 0.000 1.043 409 S CB 1.401 64.536 63.200 -0.107 0.000 1.037 409 S HN 1.825 nan 8.310 nan 0.000 0.520 410 F N -1.683 118.333 119.950 0.111 0.000 2.744 410 F HA 0.766 5.294 4.527 0.002 0.000 0.311 410 F C -1.607 174.247 175.800 0.091 0.000 1.144 410 F CA -1.312 56.757 58.000 0.115 0.000 0.938 410 F CB 1.047 40.120 39.000 0.121 0.000 1.292 410 F HN 0.614 nan 8.300 nan 0.000 0.444 411 M N 2.017 121.637 119.600 0.032 0.000 2.569 411 M HA 0.293 4.774 4.480 0.002 0.000 0.279 411 M C -1.126 175.210 176.300 0.059 0.000 1.253 411 M CA -0.691 54.526 55.300 -0.137 0.000 0.867 411 M CB 2.321 34.832 32.600 -0.148 0.000 1.727 411 M HN 0.880 nan 8.290 nan 0.000 0.467 412 D N 0.903 121.329 120.400 0.044 0.000 2.261 412 D HA 0.850 5.492 4.640 0.002 0.000 0.289 412 D C -0.641 175.664 176.300 0.009 0.000 1.162 412 D CA 0.477 54.589 54.000 0.187 0.000 1.089 412 D CB 0.988 41.926 40.800 0.230 0.000 1.162 412 D HN 0.894 nan 8.370 nan 0.000 0.521 413 A N -1.318 121.634 122.820 0.220 0.000 2.543 413 A HA 0.215 4.537 4.320 0.002 0.000 0.566 413 A C -0.663 176.996 177.584 0.126 0.000 0.505 413 A CA -0.542 51.596 52.037 0.169 0.000 0.359 413 A CB -0.712 18.373 19.000 0.142 0.000 3.106 413 A HN 0.354 nan 8.150 nan 0.000 0.489 414 E N 0.055 120.312 120.200 0.095 0.000 2.376 414 E HA 0.619 4.970 4.350 0.002 0.000 0.254 414 E C 0.804 177.428 176.600 0.040 0.000 1.213 414 E CA 0.863 57.301 56.400 0.064 0.000 0.945 414 E CB 0.770 30.500 29.700 0.050 0.000 1.057 414 E HN 2.477 nan 8.360 nan 0.000 0.479 415 G N 0.587 109.397 108.800 0.017 0.000 2.592 415 G HA2 -0.170 3.791 3.960 0.002 0.000 0.684 415 G HA3 -0.170 3.791 3.960 0.002 0.000 0.684 415 G C -0.141 174.738 174.900 -0.035 0.000 1.291 415 G CA -0.230 44.866 45.100 -0.007 0.000 0.891 415 G HN 0.402 nan 8.290 nan 0.000 0.544 416 E N -0.992 119.174 120.200 -0.056 0.000 2.474 416 E HA 0.357 4.709 4.350 0.002 0.000 0.195 416 E C 0.980 177.489 176.600 -0.151 0.000 1.039 416 E CA 0.847 57.194 56.400 -0.089 0.000 0.881 416 E CB 0.186 29.847 29.700 -0.065 0.000 0.970 416 E HN 1.060 nan 8.360 nan 0.000 0.486 417 c N -1.571 116.939 118.600 -0.150 0.000 3.090 417 c HA 0.593 5.164 4.570 0.002 0.000 0.305 417 c C -0.904 173.107 174.090 -0.132 0.000 1.292 417 c CA -1.507 54.702 56.329 -0.199 0.000 1.482 417 c CB 0.173 42.612 42.510 -0.117 0.000 1.897 417 c HN -0.008 nan 8.230 nan 0.000 0.469 418 Y N 0.871 121.139 120.300 -0.054 0.000 2.336 418 Y HA 0.530 5.082 4.550 0.002 0.000 0.335 418 Y C 0.988 176.810 175.900 -0.130 0.000 1.046 418 Y CA -0.274 57.782 58.100 -0.072 0.000 1.198 418 Y CB 0.511 38.950 38.460 -0.036 0.000 1.182 418 Y HN 0.735 nan 8.280 nan 0.000 0.502 419 R N 2.837 123.347 120.500 0.015 0.000 2.210 419 R HA 0.594 4.936 4.340 0.002 0.000 0.338 419 R C -0.319 175.818 176.300 -0.273 0.000 1.062 419 R CA -0.535 55.476 56.100 -0.148 0.000 0.902 419 R CB 0.226 30.457 30.300 -0.115 0.000 1.050 419 R HN 0.846 nan 8.270 nan 0.000 0.461 420 A N 4.208 126.767 122.820 -0.435 0.000 2.546 420 A HA 0.220 4.541 4.320 0.002 0.000 0.243 420 A C -0.351 176.972 177.584 -0.434 0.000 1.063 420 A CA -0.164 51.452 52.037 -0.701 0.000 0.757 420 A CB 0.043 18.214 19.000 -1.382 0.000 0.991 420 A HN 0.877 nan 8.150 nan 0.000 0.503 421 c N 0.937 119.269 118.600 -0.447 0.000 2.971 421 c HA 0.940 5.512 4.570 0.002 0.000 0.310 421 c C -0.596 173.217 174.090 -0.462 0.000 1.285 421 c CA -0.499 55.435 56.329 -0.657 0.000 1.593 421 c CB 1.158 42.692 42.510 -1.627 0.000 2.076 421 c HN 1.034 nan 8.230 nan 0.000 0.472 422 F N -0.233 119.406 119.950 -0.518 0.000 2.713 422 F HA 0.779 5.307 4.527 0.002 0.000 0.311 422 F C -1.361 174.364 175.800 -0.125 0.000 1.141 422 F CA -1.211 56.480 58.000 -0.515 0.000 0.939 422 F CB 0.813 39.101 39.000 -1.186 0.000 1.325 422 F HN 0.717 nan 8.300 nan 0.000 0.453 423 Y N -0.123 120.186 120.300 0.015 0.000 2.570 423 Y HA 0.897 5.448 4.550 0.002 0.000 0.345 423 Y C -1.933 173.965 175.900 -0.002 0.000 1.014 423 Y CA -2.019 56.038 58.100 -0.070 0.000 1.063 423 Y CB 1.619 40.014 38.460 -0.107 0.000 1.272 423 Y HN 0.594 nan 8.280 nan 0.000 0.477 424 V N 1.945 121.863 119.914 0.007 0.000 2.588 424 V HA 0.301 4.423 4.120 0.002 0.000 0.304 424 V C -0.580 175.597 176.094 0.139 0.000 1.042 424 V CA -1.014 61.245 62.300 -0.068 0.000 0.877 424 V CB 1.530 33.212 31.823 -0.234 0.000 0.996 424 V HN 0.891 nan 8.190 nan 0.000 0.425 425 E N 4.642 124.969 120.200 0.212 0.000 2.259 425 E HA 0.392 4.744 4.350 0.002 0.000 0.281 425 E C -1.159 175.532 176.600 0.152 0.000 1.037 425 E CA -0.512 56.004 56.400 0.193 0.000 0.854 425 E CB 0.884 30.718 29.700 0.225 0.000 1.051 425 E HN 0.643 nan 8.360 nan 0.000 0.409 426 L N 7.099 128.402 121.223 0.135 0.000 2.314 426 L HA 0.370 4.712 4.340 0.002 0.000 0.275 426 L C -0.051 176.909 176.870 0.151 0.000 1.068 426 L CA -0.544 54.395 54.840 0.166 0.000 0.894 426 L CB 0.289 42.446 42.059 0.163 0.000 1.275 426 L HN 0.521 nan 8.230 nan 0.000 0.432 427 I N 3.717 124.371 120.570 0.140 0.000 2.556 427 I HA 0.202 4.373 4.170 0.002 0.000 0.284 427 I C 0.304 176.452 176.117 0.053 0.000 1.114 427 I CA -0.040 61.298 61.300 0.063 0.000 1.418 427 I CB 0.307 38.297 38.000 -0.016 0.000 1.394 427 I HN 0.502 nan 8.210 nan 0.000 0.552 428 R N 4.105 124.641 120.500 0.060 0.000 2.807 428 R HA 0.775 5.116 4.340 0.002 0.000 0.276 428 R C 0.161 176.429 176.300 -0.052 0.000 0.979 428 R CA -0.436 55.695 56.100 0.052 0.000 0.928 428 R CB 1.497 31.928 30.300 0.218 0.000 1.191 428 R HN 0.900 nan 8.270 nan 0.000 0.471 429 G N 1.582 110.160 108.800 -0.371 0.000 2.508 429 G HA2 -0.246 3.715 3.960 0.002 0.000 0.220 429 G HA3 -0.246 3.715 3.960 0.002 0.000 0.220 429 G C -0.840 173.766 174.900 -0.490 0.000 1.287 429 G CA -0.672 44.019 45.100 -0.681 0.000 0.916 429 G HN 0.509 nan 8.290 nan 0.000 0.574 430 R N 1.578 121.821 120.500 -0.429 0.000 2.643 430 R HA 0.325 4.666 4.340 0.002 0.000 0.270 430 R C -1.146 174.980 176.300 -0.290 0.000 1.061 430 R CA -0.573 55.318 56.100 -0.347 0.000 1.107 430 R CB 0.875 30.997 30.300 -0.295 0.000 0.999 430 R HN 0.442 nan 8.270 nan 0.000 0.460 431 P HA 0.002 nan 4.420 nan 0.000 0.239 431 P C 0.133 177.234 177.300 -0.331 0.000 1.188 431 P CA 0.595 63.529 63.100 -0.277 0.000 0.794 431 P CB 0.479 32.058 31.700 -0.202 0.000 0.937 432 K N 0.972 121.091 120.400 -0.467 0.000 2.057 432 K HA -0.035 4.287 4.320 0.002 0.000 0.206 432 K C 0.780 177.150 176.600 -0.383 0.000 1.050 432 K CA 1.033 56.989 56.287 -0.552 0.000 0.935 432 K CB -0.252 31.491 32.500 -1.262 0.000 0.715 432 K HN 0.410 nan 8.250 nan 0.000 0.439 433 E N 1.951 121.900 120.200 -0.419 0.000 2.400 433 E HA 0.020 4.372 4.350 0.002 0.000 0.232 433 E C -0.544 175.813 176.600 -0.405 0.000 0.988 433 E CA -0.233 55.975 56.400 -0.319 0.000 0.823 433 E CB 0.598 30.123 29.700 -0.291 0.000 1.246 433 E HN 0.171 nan 8.360 nan 0.000 0.441 434 D N 1.436 121.621 120.400 -0.357 0.000 2.319 434 D HA -0.061 4.580 4.640 0.002 0.000 0.230 434 D C 0.891 176.885 176.300 -0.509 0.000 1.094 434 D CA 0.081 53.813 54.000 -0.446 0.000 0.856 434 D CB 0.212 40.778 40.800 -0.390 0.000 0.915 434 D HN 0.118 nan 8.370 nan 0.000 0.517 435 K N 0.031 120.191 120.400 -0.400 0.000 2.288 435 K HA 0.032 4.354 4.320 0.002 0.000 0.201 435 K C 0.859 177.206 176.600 -0.422 0.000 1.048 435 K CA 0.593 56.675 56.287 -0.342 0.000 0.956 435 K CB 0.315 32.700 32.500 -0.191 0.000 0.746 435 K HN 0.262 nan 8.250 nan 0.000 0.461 436 V N -3.254 116.323 119.914 -0.562 0.000 2.834 436 V HA 0.264 4.385 4.120 0.002 0.000 0.313 436 V C -0.037 175.616 176.094 -0.735 0.000 1.060 436 V CA -0.966 60.957 62.300 -0.628 0.000 0.989 436 V CB 1.082 32.218 31.823 -1.145 0.000 1.041 436 V HN 0.193 nan 8.190 nan 0.000 0.459 437 W N 0.953 122.047 121.300 -0.342 0.000 3.278 437 W HA 0.359 5.020 4.660 0.002 0.000 0.308 437 W C 0.686 177.140 176.519 -0.108 0.000 1.253 437 W CA -0.564 56.674 57.345 -0.179 0.000 1.759 437 W CB 0.295 29.729 29.460 -0.043 0.000 1.093 437 W HN 0.791 nan 8.180 nan 0.000 0.648 438 W N -0.337 120.994 121.300 0.053 0.000 2.703 438 W HA 0.783 5.445 4.660 0.003 0.000 0.359 438 W C -0.788 175.666 176.519 -0.107 0.000 1.168 438 W CA -1.013 56.320 57.345 -0.021 0.000 1.177 438 W CB 0.306 29.745 29.460 -0.034 0.000 1.434 438 W HN -0.525 nan 8.180 nan 0.000 0.618 439 T N 1.436 116.208 114.554 0.362 0.000 2.928 439 T HA 0.408 4.759 4.350 0.002 0.000 0.296 439 T C -0.862 173.998 174.700 0.266 0.000 1.000 439 T CA -0.210 62.020 62.100 0.215 0.000 0.989 439 T CB 2.093 70.965 68.868 0.007 0.000 1.005 439 T HN 0.520 nan 8.240 nan 0.000 0.442 440 S N 2.086 117.949 115.700 0.272 0.000 2.973 440 S HA 0.814 5.285 4.470 0.002 0.000 0.317 440 S C -1.751 172.884 174.600 0.058 0.000 1.196 440 S CA -0.706 57.535 58.200 0.068 0.000 0.894 440 S CB 1.238 64.357 63.200 -0.135 0.000 1.292 440 S HN 0.955 nan 8.310 nan 0.000 0.614 441 N N -0.382 118.325 118.700 0.012 0.000 3.185 441 N HA 0.359 5.100 4.740 0.002 0.000 0.238 441 N C -1.501 174.031 175.510 0.037 0.000 1.451 441 N CA -0.331 52.744 53.050 0.042 0.000 0.888 441 N CB 1.087 39.594 38.487 0.034 0.000 1.413 441 N HN 0.706 nan 8.380 nan 0.000 0.511 442 S N -0.416 115.327 115.700 0.072 0.000 2.745 442 S HA 0.811 5.282 4.470 0.002 0.000 0.306 442 S C -0.586 174.055 174.600 0.069 0.000 1.137 442 S CA -0.768 57.483 58.200 0.084 0.000 0.900 442 S CB 1.356 64.622 63.200 0.109 0.000 1.176 442 S HN 0.547 nan 8.310 nan 0.000 0.520 443 I N 0.765 121.364 120.570 0.048 0.000 2.608 443 I HA 0.659 4.831 4.170 0.002 0.000 0.295 443 I C -1.127 174.979 176.117 -0.017 0.000 1.049 443 I CA -1.091 60.164 61.300 -0.075 0.000 1.063 443 I CB 2.096 39.803 38.000 -0.487 0.000 1.248 443 I HN 0.531 nan 8.210 nan 0.000 0.424 444 V N 5.140 125.043 119.914 -0.019 0.000 2.735 444 V HA 0.809 4.930 4.120 0.002 0.000 0.310 444 V C -0.721 175.318 176.094 -0.092 0.000 1.061 444 V CA -0.048 62.232 62.300 -0.033 0.000 0.913 444 V CB 2.255 34.078 31.823 0.000 0.000 1.005 444 V HN 0.887 nan 8.190 nan 0.000 0.428 445 S N 7.483 123.113 115.700 -0.118 0.000 2.541 445 S HA 0.840 5.311 4.470 0.002 0.000 0.271 445 S C -1.111 173.328 174.600 -0.270 0.000 1.133 445 S CA -0.940 57.172 58.200 -0.147 0.000 0.876 445 S CB 2.019 65.355 63.200 0.227 0.000 1.105 445 S HN 0.709 nan 8.310 nan 0.000 0.470 446 M N 1.254 120.454 119.600 -0.666 0.000 2.658 446 M HA 0.643 5.125 4.480 0.002 0.000 0.295 446 M C -1.024 174.943 176.300 -0.556 0.000 1.248 446 M CA -0.432 54.521 55.300 -0.579 0.000 0.843 446 M CB 1.502 33.730 32.600 -0.619 0.000 1.749 446 M HN 0.833 nan 8.290 nan 0.000 0.464 447 c N 0.254 118.546 118.600 -0.512 0.000 2.971 447 c HA 0.715 5.286 4.570 0.002 0.000 0.310 447 c C 0.508 174.349 174.090 -0.414 0.000 1.285 447 c CA -0.725 55.328 56.329 -0.460 0.000 1.593 447 c CB 2.179 44.352 42.510 -0.562 0.000 2.076 447 c HN 1.004 nan 8.230 nan 0.000 0.472 448 S N 0.973 116.373 115.700 -0.500 0.000 2.603 448 S HA 0.593 5.065 4.470 0.002 0.000 0.268 448 S C -0.343 174.024 174.600 -0.388 0.000 1.317 448 S CA -0.237 57.452 58.200 -0.852 0.000 1.012 448 S CB 1.207 63.700 63.200 -1.178 0.000 0.926 448 S HN 0.931 nan 8.310 nan 0.000 0.539 449 S N 0.050 115.496 115.700 -0.423 0.000 2.526 449 S HA 0.507 4.978 4.470 0.002 0.000 0.293 449 S C 0.901 175.300 174.600 -0.335 0.000 1.092 449 S CA -0.175 57.898 58.200 -0.212 0.000 0.980 449 S CB 1.318 64.468 63.200 -0.084 0.000 1.048 449 S HN 0.993 nan 8.310 nan 0.000 0.483 450 T N 0.434 114.843 114.554 -0.242 0.000 3.113 450 T HA 0.199 4.550 4.350 0.002 0.000 0.256 450 T C 0.422 174.960 174.700 -0.270 0.000 1.131 450 T CA 0.222 62.169 62.100 -0.255 0.000 1.074 450 T CB -0.151 68.627 68.868 -0.150 0.000 0.944 450 T HN 0.501 nan 8.240 nan 0.000 0.516 451 E N 0.916 120.994 120.200 -0.203 0.000 2.312 451 E HA 0.370 4.721 4.350 0.002 0.000 0.259 451 E C -0.999 175.463 176.600 -0.230 0.000 1.122 451 E CA -0.856 55.483 56.400 -0.101 0.000 0.922 451 E CB 0.484 30.179 29.700 -0.009 0.000 1.109 451 E HN 0.371 nan 8.360 nan 0.000 0.442 452 F N 1.225 121.189 119.950 0.024 0.000 2.318 452 F HA 0.254 4.783 4.527 0.003 0.000 0.356 452 F C 0.210 176.049 175.800 0.065 0.000 1.109 452 F CA -0.348 57.683 58.000 0.052 0.000 1.234 452 F CB 0.075 39.112 39.000 0.062 0.000 1.545 452 F HN -0.014 nan 8.300 nan 0.000 0.534 453 L N 1.666 122.982 121.223 0.155 0.000 2.417 453 L HA 0.417 4.759 4.340 0.002 0.000 0.268 453 L C 1.222 178.203 176.870 0.184 0.000 1.158 453 L CA -0.620 54.313 54.840 0.154 0.000 0.819 453 L CB 0.394 42.535 42.059 0.138 0.000 1.112 453 L HN 0.541 nan 8.230 nan 0.000 0.458 454 G N 1.578 110.468 108.800 0.152 0.000 2.554 454 G HA2 0.264 4.225 3.960 0.002 0.000 0.238 454 G HA3 0.264 4.225 3.960 0.002 0.000 0.238 454 G C -0.476 174.540 174.900 0.192 0.000 1.259 454 G CA -0.415 44.770 45.100 0.142 0.000 0.843 454 G HN 0.739 nan 8.290 nan 0.000 0.582 455 Q N -0.375 119.548 119.800 0.205 0.000 2.306 455 Q HA 0.581 4.922 4.340 0.002 0.000 0.265 455 Q C -1.444 174.732 176.000 0.293 0.000 1.022 455 Q CA -1.081 54.895 55.803 0.287 0.000 0.853 455 Q CB 2.303 31.219 28.738 0.296 0.000 1.327 455 Q HN 0.511 nan 8.270 nan 0.000 0.449 456 W N 2.381 123.750 121.300 0.116 0.000 2.929 456 W HA 0.363 5.024 4.660 0.002 0.000 0.345 456 W C -1.370 175.037 176.519 -0.187 0.000 1.151 456 W CA -1.044 56.221 57.345 -0.132 0.000 1.111 456 W CB 1.781 30.997 29.460 -0.406 0.000 1.449 456 W HN 0.882 nan 8.180 nan 0.000 0.572 457 D N 0.351 120.597 120.400 -0.257 0.000 2.217 457 D HA 0.295 4.936 4.640 0.002 0.000 0.248 457 D C -1.266 174.614 176.300 -0.700 0.000 1.008 457 D CA -0.392 53.461 54.000 -0.245 0.000 0.914 457 D CB 1.496 42.225 40.800 -0.118 0.000 1.182 457 D HN 0.367 nan 8.370 nan 0.000 0.451 458 W N 1.622 122.876 121.300 -0.077 0.000 2.433 458 W HA 0.288 4.950 4.660 0.003 0.000 0.288 458 W C -2.258 174.230 176.519 -0.052 0.000 0.986 458 W CA -1.510 55.773 57.345 -0.103 0.000 1.680 458 W CB 1.334 30.795 29.460 0.000 0.000 1.615 458 W HN 0.178 nan 8.180 nan 0.000 0.416 459 P HA 0.077 nan 4.420 nan 0.000 0.278 459 P C 0.580 177.945 177.300 0.108 0.000 1.266 459 P CA -0.029 63.111 63.100 0.066 0.000 0.807 459 P CB 1.786 33.477 31.700 -0.016 0.000 1.094 460 D N 0.529 121.004 120.400 0.124 0.000 2.104 460 D HA -0.134 4.507 4.640 0.002 0.000 0.194 460 D C 1.441 177.816 176.300 0.124 0.000 0.994 460 D CA 2.849 56.933 54.000 0.141 0.000 0.830 460 D CB -0.664 40.234 40.800 0.163 0.000 0.959 460 D HN 0.688 nan 8.370 nan 0.000 0.452 461 G N -1.003 107.856 108.800 0.099 0.000 2.195 461 G HA2 -0.152 3.809 3.960 0.002 0.000 0.246 461 G HA3 -0.152 3.809 3.960 0.002 0.000 0.246 461 G C 0.377 175.348 174.900 0.119 0.000 0.984 461 G CA 0.474 45.624 45.100 0.084 0.000 0.633 461 G HN 0.784 nan 8.290 nan 0.000 0.525 462 A N 0.178 123.097 122.820 0.165 0.000 2.302 462 A HA 0.695 5.017 4.320 0.002 0.000 0.285 462 A C 0.374 178.062 177.584 0.173 0.000 1.105 462 A CA -0.106 52.071 52.037 0.234 0.000 0.816 462 A CB 0.540 19.750 19.000 0.350 0.000 1.067 462 A HN 0.290 nan 8.150 nan 0.000 0.489 463 K N 2.705 123.179 120.400 0.124 0.000 2.281 463 K HA 0.262 4.583 4.320 0.002 0.000 0.272 463 K C 0.434 177.096 176.600 0.103 0.000 1.048 463 K CA -0.648 55.584 56.287 -0.092 0.000 0.898 463 K CB 1.064 33.167 32.500 -0.662 0.000 1.128 463 K HN 0.605 nan 8.250 nan 0.000 0.460 464 I N 3.158 123.821 120.570 0.154 0.000 2.248 464 I HA -0.327 3.845 4.170 0.002 0.000 0.248 464 I C 2.289 178.555 176.117 0.249 0.000 1.107 464 I CA 1.822 63.267 61.300 0.241 0.000 1.373 464 I CB -0.602 37.429 38.000 0.052 0.000 1.055 464 I HN 0.734 nan 8.210 nan 0.000 0.418 465 E N 0.369 120.611 120.200 0.071 0.000 2.187 465 E HA -0.286 4.065 4.350 0.002 0.000 0.199 465 E C 2.093 178.814 176.600 0.203 0.000 1.004 465 E CA 1.557 58.000 56.400 0.072 0.000 0.813 465 E CB -0.732 28.953 29.700 -0.026 0.000 0.736 465 E HN 0.398 nan 8.360 nan 0.000 0.468 466 Y N -0.055 120.321 120.300 0.126 0.000 2.333 466 Y HA -0.067 4.484 4.550 0.002 0.000 0.290 466 Y C 1.746 177.612 175.900 -0.056 0.000 1.144 466 Y CA 0.381 58.478 58.100 -0.005 0.000 1.228 466 Y CB -0.621 37.774 38.460 -0.109 0.000 0.985 466 Y HN 0.064 nan 8.280 nan 0.000 0.542 467 F N -0.746 119.379 119.950 0.290 0.000 2.780 467 F HA 0.064 4.592 4.527 0.002 0.000 0.299 467 F C 1.046 176.970 175.800 0.206 0.000 1.146 467 F CA 0.036 58.202 58.000 0.276 0.000 1.428 467 F CB -0.237 39.014 39.000 0.418 0.000 1.115 467 F HN -0.171 nan 8.300 nan 0.000 0.583 468 L N 0.000 121.397 121.223 0.290 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.954 54.840 0.190 0.000 0.813 468 L CB 0.000 42.136 42.059 0.128 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502