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 2qwi_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 RDNWQGSNRP 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 0.000 176.561 176.519 0.070 0.000 1.175 12 W CA 0.000 57.383 57.345 0.063 0.000 1.226 12 W CB 0.000 29.474 29.460 0.024 0.000 1.126 83 D N -0.173 120.235 120.400 0.013 0.000 2.523 83 D HA 0.422 5.064 4.640 0.002 0.000 0.236 83 D C -0.792 175.559 176.300 0.085 0.000 1.094 83 D CA -0.582 53.398 54.000 -0.033 0.000 0.942 83 D CB 1.408 42.222 40.800 0.024 0.000 1.447 83 D HN -0.243 nan 8.370 nan 0.000 0.479 84 F N 1.492 121.527 119.950 0.141 0.000 2.572 84 F HA 0.071 4.600 4.527 0.003 0.000 0.370 84 F C 1.336 177.229 175.800 0.155 0.000 1.103 84 F CA -0.198 57.899 58.000 0.161 0.000 1.286 84 F CB -0.162 38.902 39.000 0.106 0.000 1.105 84 F HN 0.187 nan 8.300 nan 0.000 0.583 85 N N 2.837 121.798 118.700 0.435 0.000 2.530 85 N HA 0.133 4.875 4.740 0.002 0.000 0.273 85 N C -1.047 174.498 175.510 0.059 0.000 1.173 85 N CA -0.154 53.042 53.050 0.244 0.000 0.967 85 N CB 0.333 38.945 38.487 0.208 0.000 1.109 85 N HN 0.420 nan 8.380 nan 0.000 0.453 86 N N 2.645 121.337 118.700 -0.012 0.000 2.284 86 N HA 0.291 5.032 4.740 0.002 0.000 0.300 86 N C -0.896 174.686 175.510 0.120 0.000 1.047 86 N CA -0.485 52.480 53.050 -0.143 0.000 0.821 86 N CB 1.507 39.905 38.487 -0.148 0.000 1.337 86 N HN 0.458 nan 8.380 nan 0.000 0.482 87 L N 1.858 123.310 121.223 0.382 0.000 2.395 87 L HA 0.145 4.486 4.340 0.002 0.000 0.268 87 L C 1.613 178.668 176.870 0.309 0.000 1.223 87 L CA -0.079 55.011 54.840 0.416 0.000 1.093 87 L CB -0.708 41.588 42.059 0.395 0.000 1.349 87 L HN 0.663 nan 8.230 nan 0.000 0.427 88 T N -2.455 112.212 114.554 0.189 0.000 3.065 88 T HA 0.135 4.486 4.350 0.002 0.000 0.252 88 T C 0.818 175.457 174.700 -0.100 0.000 1.099 88 T CA -0.021 62.112 62.100 0.055 0.000 1.063 88 T CB 0.259 69.148 68.868 0.035 0.000 0.948 88 T HN 0.350 nan 8.240 nan 0.000 0.506 89 K N 0.355 120.540 120.400 -0.359 0.000 2.245 89 K HA 0.696 5.018 4.320 0.002 0.000 0.234 89 K C 0.205 176.559 176.600 -0.411 0.000 1.021 89 K CA -1.107 54.848 56.287 -0.555 0.000 0.898 89 K CB 1.430 33.279 32.500 -1.085 0.000 1.163 89 K HN 0.205 nan 8.250 nan 0.000 0.459 90 G N 0.141 108.774 108.800 -0.278 0.000 2.644 90 G HA2 0.504 4.465 3.960 0.002 0.000 0.307 90 G HA3 0.504 4.465 3.960 0.002 0.000 0.307 90 G C -0.570 174.297 174.900 -0.056 0.000 1.250 90 G CA -1.001 44.053 45.100 -0.075 0.000 0.996 90 G HN 0.348 nan 8.290 nan 0.000 0.489 91 L N -0.358 120.899 121.223 0.057 0.000 2.467 91 L HA 0.168 4.510 4.340 0.002 0.000 0.270 91 L C 0.492 177.338 176.870 -0.039 0.000 1.205 91 L CA -0.548 54.312 54.840 0.034 0.000 0.828 91 L CB 0.321 42.405 42.059 0.042 0.000 1.101 91 L HN 0.362 nan 8.230 nan 0.000 0.479 92 c N 0.553 119.102 118.600 -0.083 0.000 2.500 92 c HA 0.232 4.803 4.570 0.002 0.000 0.367 92 c C 0.945 174.958 174.090 -0.128 0.000 1.283 92 c CA -0.587 55.678 56.329 -0.106 0.000 2.456 92 c CB 0.659 43.090 42.510 -0.130 0.000 2.457 92 c HN 0.699 nan 8.230 nan 0.000 0.632 93 T N 2.265 116.750 114.554 -0.115 0.000 2.870 93 T HA 0.268 4.619 4.350 0.002 0.000 0.300 93 T C -0.096 174.477 174.700 -0.213 0.000 0.989 93 T CA 0.477 62.511 62.100 -0.109 0.000 1.139 93 T CB -0.110 68.710 68.868 -0.080 0.000 0.920 93 T HN 0.368 nan 8.240 nan 0.000 0.537 94 I N 4.145 124.593 120.570 -0.202 0.000 2.337 94 I HA 0.280 4.452 4.170 0.002 0.000 0.285 94 I C 0.909 176.879 176.117 -0.245 0.000 1.041 94 I CA -0.306 60.725 61.300 -0.449 0.000 1.199 94 I CB 0.546 38.135 38.000 -0.685 0.000 1.370 94 I HN 0.700 nan 8.210 nan 0.000 0.470 95 N N 2.830 121.265 118.700 -0.443 0.000 2.322 95 N HA 0.070 4.812 4.740 0.002 0.000 0.181 95 N C -0.102 175.185 175.510 -0.371 0.000 1.088 95 N CA 0.010 52.748 53.050 -0.519 0.000 0.885 95 N CB 0.520 38.194 38.487 -1.355 0.000 1.013 95 N HN 0.696 nan 8.380 nan 0.000 0.472 96 S N -1.310 114.059 115.700 -0.552 0.000 2.656 96 S HA 0.422 4.893 4.470 0.002 0.000 0.265 96 S C -2.268 171.851 174.600 -0.802 0.000 1.132 96 S CA -1.129 56.813 58.200 -0.430 0.000 0.819 96 S CB 0.920 64.086 63.200 -0.057 0.000 1.119 96 S HN 0.166 nan 8.310 nan 0.000 0.476 97 W N 1.838 123.073 121.300 -0.109 0.000 2.656 97 W HA 0.636 5.297 4.660 0.002 0.000 0.327 97 W C 0.173 176.705 176.519 0.022 0.000 1.041 97 W CA -0.393 56.887 57.345 -0.107 0.000 1.229 97 W CB 1.280 30.728 29.460 -0.020 0.000 1.397 97 W HN 0.872 nan 8.180 nan 0.000 0.479 98 H N 1.361 120.540 119.070 0.181 0.000 2.573 98 H HA 0.560 5.118 4.556 0.002 0.000 0.351 98 H C -0.591 174.816 175.328 0.131 0.000 1.163 98 H CA -1.211 54.936 56.048 0.165 0.000 1.205 98 H CB 2.008 31.825 29.762 0.092 0.000 1.605 98 H HN 0.446 nan 8.280 nan 0.000 0.525 99 I N 3.173 123.886 120.570 0.238 0.000 2.598 99 I HA -0.100 4.071 4.170 0.002 0.000 0.284 99 I C 0.039 176.249 176.117 0.154 0.000 1.140 99 I CA 0.157 61.426 61.300 -0.052 0.000 1.420 99 I CB -0.175 37.653 38.000 -0.286 0.000 1.387 99 I HN 0.648 nan 8.210 nan 0.000 0.553 100 Y N 7.224 127.461 120.300 -0.106 0.000 2.447 100 Y HA 0.573 5.125 4.550 0.002 0.000 0.286 100 Y C 0.875 176.772 175.900 -0.005 0.000 1.153 100 Y CA 0.799 58.911 58.100 0.019 0.000 1.241 100 Y CB -0.062 38.407 38.460 0.016 0.000 1.284 100 Y HN 0.503 nan 8.280 nan 0.000 0.520 101 G N 0.482 109.250 108.800 -0.055 0.000 2.696 101 G HA2 0.519 4.481 3.960 0.002 0.000 0.295 101 G HA3 0.519 4.481 3.960 0.002 0.000 0.295 101 G C -1.996 172.935 174.900 0.053 0.000 1.398 101 G CA -0.881 44.163 45.100 -0.095 0.000 0.920 101 G HN 0.068 nan 8.290 nan 0.000 0.492 102 K N 0.324 120.764 120.400 0.067 0.000 2.561 102 K HA 0.287 4.608 4.320 0.002 0.000 0.254 102 K C -0.611 176.098 176.600 0.182 0.000 0.942 102 K CA -0.608 55.748 56.287 0.116 0.000 0.818 102 K CB 1.868 34.373 32.500 0.008 0.000 1.306 102 K HN 0.532 nan 8.250 nan 0.000 0.435 103 D N 2.600 123.173 120.400 0.289 0.000 2.392 103 D HA -0.033 4.609 4.640 0.002 0.000 0.206 103 D C -0.272 176.133 176.300 0.175 0.000 1.046 103 D CA 0.152 54.314 54.000 0.270 0.000 0.865 103 D CB 0.037 41.127 40.800 0.484 0.000 0.969 103 D HN 0.652 nan 8.370 nan 0.000 0.509 104 N N 0.540 119.336 118.700 0.159 0.000 2.721 104 N HA -0.228 4.513 4.740 0.002 0.000 0.249 104 N C 1.110 176.686 175.510 0.111 0.000 1.072 104 N CA 0.734 53.864 53.050 0.133 0.000 0.710 104 N CB -1.225 37.335 38.487 0.121 0.000 0.993 104 N HN 0.460 nan 8.380 nan 0.000 0.547 105 A N -0.114 122.769 122.820 0.105 0.000 1.917 105 A HA -0.146 4.175 4.320 0.002 0.000 0.219 105 A C 2.182 179.783 177.584 0.029 0.000 1.182 105 A CA 2.115 54.179 52.037 0.044 0.000 0.633 105 A CB -0.264 18.747 19.000 0.018 0.000 0.819 105 A HN 0.234 nan 8.150 nan 0.000 0.448 106 V N -0.591 119.361 119.914 0.063 0.000 2.591 106 V HA -0.173 3.948 4.120 0.002 0.000 0.249 106 V C 2.523 178.760 176.094 0.238 0.000 1.053 106 V CA 1.851 64.205 62.300 0.090 0.000 1.068 106 V CB -0.819 31.044 31.823 0.067 0.000 0.689 106 V HN 0.494 nan 8.190 nan 0.000 0.462 107 R N 0.108 120.727 120.500 0.198 0.000 2.070 107 R HA -0.082 4.260 4.340 0.002 0.000 0.233 107 R C 2.283 178.669 176.300 0.143 0.000 1.137 107 R CA 1.854 58.076 56.100 0.204 0.000 0.945 107 R CB -0.422 29.972 30.300 0.156 0.000 0.845 107 R HN 0.404 nan 8.270 nan 0.000 0.430 108 I N -0.184 120.443 120.570 0.095 0.000 2.286 108 I HA -0.156 4.015 4.170 0.002 0.000 0.248 108 I C 2.363 178.495 176.117 0.024 0.000 1.115 108 I CA 1.369 62.697 61.300 0.047 0.000 1.392 108 I CB -0.510 37.509 38.000 0.032 0.000 1.065 108 I HN 0.349 nan 8.210 nan 0.000 0.418 109 G N 0.020 108.843 108.800 0.038 0.000 2.559 109 G HA2 -0.220 3.741 3.960 0.002 0.000 0.216 109 G HA3 -0.220 3.741 3.960 0.002 0.000 0.216 109 G C 1.535 176.466 174.900 0.052 0.000 1.126 109 G CA 0.162 45.265 45.100 0.005 0.000 0.778 109 G HN 0.318 nan 8.290 nan 0.000 0.543 110 E N 0.791 121.038 120.200 0.077 0.000 2.265 110 E HA -0.134 4.217 4.350 0.002 0.000 0.196 110 E C 0.276 176.767 176.600 -0.181 0.000 0.996 110 E CA 1.009 57.283 56.400 -0.209 0.000 0.832 110 E CB 0.067 29.531 29.700 -0.394 0.000 0.756 110 E HN 0.393 nan 8.360 nan 0.000 0.491 111 D N -0.402 119.944 120.400 -0.091 0.000 3.007 111 D HA 0.200 4.842 4.640 0.002 0.000 0.363 111 D C -1.535 174.739 176.300 -0.043 0.000 1.474 111 D CA -0.173 53.780 54.000 -0.078 0.000 0.767 111 D CB 0.307 41.053 40.800 -0.090 0.000 1.227 111 D HN -0.154 nan 8.370 nan 0.000 0.471 112 S N -0.585 115.092 115.700 -0.038 0.000 2.565 112 S HA 0.255 4.727 4.470 0.002 0.000 0.269 112 S C -1.460 173.107 174.600 -0.054 0.000 1.153 112 S CA -0.946 57.239 58.200 -0.026 0.000 0.835 112 S CB 1.540 64.725 63.200 -0.025 0.000 1.122 112 S HN -0.005 nan 8.310 nan 0.000 0.462 113 D N 2.200 122.566 120.400 -0.057 0.000 2.551 113 D HA 0.279 4.920 4.640 0.002 0.000 0.223 113 D C -0.492 175.662 176.300 -0.244 0.000 1.144 113 D CA 0.264 54.175 54.000 -0.149 0.000 1.025 113 D CB 0.048 40.739 40.800 -0.181 0.000 1.085 113 D HN 0.104 nan 8.370 nan 0.000 0.506 114 V N 2.316 122.106 119.914 -0.206 0.000 2.472 114 V HA 0.260 4.382 4.120 0.002 0.000 0.290 114 V C 0.730 176.662 176.094 -0.269 0.000 1.037 114 V CA -0.856 61.293 62.300 -0.252 0.000 0.908 114 V CB 1.878 33.579 31.823 -0.203 0.000 0.985 114 V HN 0.263 nan 8.190 nan 0.000 0.454 115 L N 4.213 125.245 121.223 -0.318 0.000 2.417 115 L HA 0.336 4.677 4.340 0.002 0.000 0.268 115 L C -0.038 176.681 176.870 -0.251 0.000 1.158 115 L CA -0.329 54.345 54.840 -0.277 0.000 0.819 115 L CB 1.246 43.123 42.059 -0.302 0.000 1.112 115 L HN 0.343 nan 8.230 nan 0.000 0.458 116 V N 1.976 121.776 119.914 -0.190 0.000 2.530 116 V HA 0.314 4.435 4.120 0.002 0.000 0.282 116 V C 0.537 176.566 176.094 -0.109 0.000 1.048 116 V CA -0.025 62.180 62.300 -0.158 0.000 0.997 116 V CB 1.156 32.919 31.823 -0.101 0.000 0.987 116 V HN 1.012 nan 8.190 nan 0.000 0.477 117 T N 3.649 118.150 114.554 -0.088 0.000 2.716 117 T HA 0.828 5.179 4.350 0.002 0.000 0.286 117 T C -0.603 174.098 174.700 0.002 0.000 1.052 117 T CA -1.009 61.067 62.100 -0.040 0.000 1.024 117 T CB 2.554 71.388 68.868 -0.056 0.000 1.349 117 T HN 0.575 nan 8.240 nan 0.000 0.525 118 R N -0.642 119.876 120.500 0.029 0.000 2.829 118 R HA 0.349 4.690 4.340 0.002 0.000 0.283 118 R C -1.442 174.893 176.300 0.057 0.000 1.013 118 R CA -0.695 55.415 56.100 0.017 0.000 0.848 118 R CB 1.105 31.387 30.300 -0.029 0.000 1.291 118 R HN 0.931 nan 8.270 nan 0.000 0.496 119 E N -0.172 120.049 120.200 0.035 0.000 2.271 119 E HA -0.148 4.203 4.350 0.002 0.000 0.223 119 E C -2.520 174.228 176.600 0.247 0.000 1.223 119 E CA 0.699 57.203 56.400 0.173 0.000 0.704 119 E CB -1.023 28.794 29.700 0.196 0.000 1.194 119 E HN 0.278 nan 8.360 nan 0.000 0.375 120 P HA 0.376 nan 4.420 nan 0.000 0.278 120 P C -0.627 176.528 177.300 -0.241 0.000 1.266 120 P CA -0.273 62.826 63.100 -0.002 0.000 0.807 120 P CB 0.803 32.456 31.700 -0.078 0.000 1.094 121 Y N -3.204 116.645 120.300 -0.751 0.000 2.818 121 Y HA 0.646 5.198 4.550 0.002 0.000 0.341 121 Y C -1.772 173.639 175.900 -0.816 0.000 1.283 121 Y CA -1.339 56.007 58.100 -1.257 0.000 1.075 121 Y CB 0.115 38.171 38.460 -0.673 0.000 1.370 121 Y HN 0.113 nan 8.280 nan 0.000 0.448 122 V N 1.079 120.674 119.914 -0.531 0.000 2.823 122 V HA 0.822 4.943 4.120 0.002 0.000 0.312 122 V C -0.758 175.106 176.094 -0.383 0.000 1.072 122 V CA -0.446 61.511 62.300 -0.571 0.000 0.937 122 V CB 1.631 32.757 31.823 -1.162 0.000 1.013 122 V HN 0.871 nan 8.190 nan 0.000 0.430 123 S N 1.929 117.517 115.700 -0.186 0.000 2.543 123 S HA 0.560 5.032 4.470 0.002 0.000 0.271 123 S C -0.967 173.701 174.600 0.112 0.000 1.148 123 S CA -0.410 57.765 58.200 -0.043 0.000 0.914 123 S CB 1.192 64.230 63.200 -0.270 0.000 1.096 123 S HN 0.830 nan 8.310 nan 0.000 0.471 124 c N 3.311 122.038 118.600 0.211 0.000 2.366 124 c HA 0.767 5.339 4.570 0.002 0.000 0.345 124 c C 0.054 174.176 174.090 0.052 0.000 1.209 124 c CA -0.638 55.812 56.329 0.202 0.000 2.050 124 c CB 0.703 43.426 42.510 0.355 0.000 2.359 124 c HN 0.864 nan 8.230 nan 0.000 0.527 125 D N 1.231 121.504 120.400 -0.212 0.000 2.449 125 D HA 0.385 5.027 4.640 0.002 0.000 0.250 125 D C -1.877 173.843 176.300 -0.967 0.000 1.050 125 D CA -1.683 51.892 54.000 -0.707 0.000 1.024 125 D CB 0.621 41.168 40.800 -0.422 0.000 1.218 125 D HN 0.143 nan 8.370 nan 0.000 0.566 126 P HA -0.000 nan 4.420 nan 0.000 0.230 126 P C 0.217 177.276 177.300 -0.403 0.000 1.158 126 P CA 0.933 63.341 63.100 -1.154 0.000 0.769 126 P CB 0.275 31.330 31.700 -1.075 0.000 0.807 127 D N -2.471 117.728 120.400 -0.335 0.000 2.520 127 D HA 0.086 4.727 4.640 0.002 0.000 0.223 127 D C 0.119 176.355 176.300 -0.106 0.000 1.186 127 D CA 0.102 54.006 54.000 -0.160 0.000 0.821 127 D CB 0.817 41.528 40.800 -0.148 0.000 1.072 127 D HN 0.134 nan 8.370 nan 0.000 0.518 128 E N -0.182 119.948 120.200 -0.116 0.000 2.378 128 E HA 0.353 4.704 4.350 0.002 0.000 0.283 128 E C -1.854 174.721 176.600 -0.042 0.000 0.979 128 E CA -0.689 55.666 56.400 -0.074 0.000 0.795 128 E CB 2.146 31.786 29.700 -0.100 0.000 1.221 128 E HN 0.038 nan 8.360 nan 0.000 0.428 129 c N 2.898 121.496 118.600 -0.003 0.000 2.355 129 c HA 0.673 5.245 4.570 0.002 0.000 0.332 129 c C -0.064 173.975 174.090 -0.085 0.000 1.255 129 c CA -0.476 55.879 56.329 0.043 0.000 1.792 129 c CB 0.441 43.076 42.510 0.208 0.000 2.300 129 c HN 0.633 nan 8.230 nan 0.000 0.515 130 R N 1.175 121.626 120.500 -0.081 0.000 2.854 130 R HA 0.641 4.983 4.340 0.002 0.000 0.271 130 R C -1.291 174.864 176.300 -0.242 0.000 0.994 130 R CA -0.659 55.278 56.100 -0.272 0.000 0.945 130 R CB 1.333 31.410 30.300 -0.371 0.000 1.194 130 R HN 0.441 nan 8.270 nan 0.000 0.476 131 F N 1.220 120.609 119.950 -0.934 0.000 2.385 131 F HA 0.404 4.932 4.527 0.002 0.000 0.336 131 F C -0.147 174.701 175.800 -1.587 0.000 1.100 131 F CA -0.790 56.447 58.000 -1.271 0.000 1.116 131 F CB 0.622 38.538 39.000 -1.806 0.000 1.166 131 F HN 0.309 nan 8.300 nan 0.000 0.511 132 Y N 0.194 119.838 120.300 -1.093 0.000 2.576 132 Y HA 0.746 5.297 4.550 0.002 0.000 0.346 132 Y C -0.183 175.405 175.900 -0.520 0.000 1.018 132 Y CA -1.172 56.424 58.100 -0.840 0.000 1.050 132 Y CB 2.087 39.778 38.460 -1.281 0.000 1.280 132 Y HN 0.696 nan 8.280 nan 0.000 0.474 133 A N 1.007 123.864 122.820 0.061 0.000 2.544 133 A HA 0.638 4.960 4.320 0.002 0.000 0.291 133 A C -2.381 175.296 177.584 0.154 0.000 1.055 133 A CA -0.889 51.248 52.037 0.166 0.000 0.651 133 A CB 0.813 19.996 19.000 0.305 0.000 1.296 133 A HN 0.641 nan 8.150 nan 0.000 0.431 134 L N 2.004 123.310 121.223 0.139 0.000 2.255 134 L HA 0.471 4.812 4.340 0.002 0.000 0.289 134 L C 0.982 177.892 176.870 0.065 0.000 1.046 134 L CA -0.361 54.544 54.840 0.109 0.000 0.816 134 L CB 1.394 43.536 42.059 0.138 0.000 1.197 134 L HN 0.779 nan 8.230 nan 0.000 0.427 135 S N 2.014 117.731 115.700 0.028 0.000 2.584 135 S HA 0.075 4.546 4.470 0.002 0.000 0.270 135 S C 0.770 175.386 174.600 0.026 0.000 1.346 135 S CA -0.251 57.940 58.200 -0.015 0.000 1.018 135 S CB 0.900 64.070 63.200 -0.051 0.000 0.899 135 S HN 0.632 nan 8.310 nan 0.000 0.542 136 Q N 1.492 121.301 119.800 0.016 0.000 2.282 136 Q HA 0.197 4.539 4.340 0.002 0.000 0.206 136 Q C 1.178 177.221 176.000 0.072 0.000 0.878 136 Q CA 0.672 56.514 55.803 0.065 0.000 0.944 136 Q CB 0.560 29.332 28.738 0.057 0.000 1.100 136 Q HN 1.182 nan 8.270 nan 0.000 0.509 137 G N 1.648 110.458 108.800 0.017 0.000 2.160 137 G HA2 -0.244 3.718 3.960 0.002 0.000 0.244 137 G HA3 -0.244 3.718 3.960 0.002 0.000 0.244 137 G C 0.135 174.993 174.900 -0.070 0.000 1.022 137 G CA 0.927 46.023 45.100 -0.006 0.000 0.741 137 G HN 0.361 nan 8.290 nan 0.000 0.508 138 T N -1.037 113.476 114.554 -0.068 0.000 2.840 138 T HA 0.694 5.045 4.350 0.002 0.000 0.317 138 T C 0.350 174.991 174.700 -0.098 0.000 1.401 138 T CA 0.885 62.946 62.100 -0.067 0.000 1.028 138 T CB 1.245 70.117 68.868 0.008 0.000 1.317 138 T HN 1.179 nan 8.240 nan 0.000 0.495 139 T N 1.218 115.712 114.554 -0.100 0.000 2.874 139 T HA 0.505 4.857 4.350 0.002 0.000 0.281 139 T C 1.899 176.501 174.700 -0.163 0.000 0.994 139 T CA -0.783 61.231 62.100 -0.145 0.000 1.015 139 T CB 0.442 69.233 68.868 -0.130 0.000 1.028 139 T HN 0.540 nan 8.240 nan 0.000 0.523 140 I N -0.254 120.169 120.570 -0.246 0.000 2.226 140 I HA -0.076 4.095 4.170 0.002 0.000 0.245 140 I C 2.816 178.768 176.117 -0.275 0.000 1.100 140 I CA 1.108 62.147 61.300 -0.433 0.000 1.374 140 I CB -0.354 37.294 38.000 -0.586 0.000 1.057 140 I HN 0.503 nan 8.210 nan 0.000 0.413 141 R N 1.350 121.788 120.500 -0.105 0.000 2.276 141 R HA 0.111 4.453 4.340 0.002 0.000 0.203 141 R C 0.900 177.202 176.300 0.004 0.000 1.017 141 R CA 0.089 56.189 56.100 0.001 0.000 1.010 141 R CB -0.578 29.726 30.300 0.006 0.000 0.900 141 R HN 0.333 nan 8.270 nan 0.000 0.469 142 G N -0.240 108.547 108.800 -0.021 0.000 2.569 142 G HA2 0.004 3.965 3.960 0.002 0.000 0.249 142 G HA3 0.004 3.965 3.960 0.002 0.000 0.249 142 G C 0.071 174.976 174.900 0.008 0.000 1.216 142 G CA -0.473 44.631 45.100 0.007 0.000 0.845 142 G HN 0.205 nan 8.290 nan 0.000 0.568 143 K N -0.393 119.977 120.400 -0.049 0.000 2.209 143 K HA -0.083 4.239 4.320 0.002 0.000 0.204 143 K C 1.642 178.127 176.600 -0.191 0.000 1.048 143 K CA 0.865 57.066 56.287 -0.142 0.000 0.940 143 K CB -0.030 32.326 32.500 -0.241 0.000 0.729 143 K HN 0.564 nan 8.250 nan 0.000 0.451 144 H N -0.331 118.719 119.070 -0.033 0.000 2.556 144 H HA 0.015 4.572 4.556 0.002 0.000 0.268 144 H C 1.973 177.301 175.328 0.000 0.000 0.996 144 H CA 0.986 57.009 56.048 -0.041 0.000 1.157 144 H CB 0.216 29.930 29.762 -0.081 0.000 1.355 144 H HN 0.238 nan 8.280 nan 0.000 0.597 145 S N 0.374 116.140 115.700 0.109 0.000 2.481 145 S HA -0.116 4.355 4.470 0.002 0.000 0.231 145 S C 1.081 175.810 174.600 0.215 0.000 0.996 145 S CA -0.106 58.174 58.200 0.133 0.000 0.942 145 S CB -0.246 63.001 63.200 0.077 0.000 0.768 145 S HN 0.182 nan 8.310 nan 0.000 0.520 146 N N 1.993 120.786 118.700 0.155 0.000 2.438 146 N HA 0.346 5.088 4.740 0.002 0.000 0.267 146 N C 1.005 176.589 175.510 0.124 0.000 1.222 146 N CA 1.263 54.402 53.050 0.148 0.000 0.930 146 N CB 0.190 38.656 38.487 -0.037 0.000 1.083 146 N HN 0.518 nan 8.380 nan 0.000 0.476 147 G N 2.064 110.953 108.800 0.148 0.000 2.184 147 G HA2 -0.279 3.683 3.960 0.002 0.000 0.206 147 G HA3 -0.279 3.683 3.960 0.002 0.000 0.206 147 G C 0.696 175.591 174.900 -0.010 0.000 0.995 147 G CA 0.419 45.551 45.100 0.054 0.000 0.651 147 G HN 0.737 nan 8.290 nan 0.000 0.511 148 T N -0.674 113.923 114.554 0.072 0.000 3.427 148 T HA 0.282 4.633 4.350 0.002 0.000 0.256 148 T C 1.993 176.697 174.700 0.007 0.000 1.172 148 T CA 0.856 62.999 62.100 0.072 0.000 1.018 148 T CB 0.058 68.994 68.868 0.114 0.000 0.981 148 T HN 0.608 nan 8.240 nan 0.000 0.555 149 I N 0.234 120.736 120.570 -0.112 0.000 2.716 149 I HA 0.007 4.179 4.170 0.002 0.000 0.259 149 I C 0.398 176.454 176.117 -0.101 0.000 1.172 149 I CA 0.191 61.408 61.300 -0.140 0.000 1.478 149 I CB -0.048 37.828 38.000 -0.207 0.000 1.104 149 I HN 0.253 nan 8.210 nan 0.000 0.439 150 H N 2.283 121.364 119.070 0.019 0.000 2.964 150 H HA -0.016 4.541 4.556 0.002 0.000 0.328 150 H C 0.589 175.909 175.328 -0.015 0.000 1.030 150 H CA 0.214 56.260 56.048 -0.004 0.000 1.445 150 H CB 0.671 30.440 29.762 0.012 0.000 1.449 150 H HN 0.279 nan 8.280 nan 0.000 0.581 151 D N 2.878 123.325 120.400 0.079 0.000 2.137 151 D HA -0.047 4.595 4.640 0.002 0.000 0.202 151 D C 0.269 176.541 176.300 -0.047 0.000 0.970 151 D CA 1.171 55.172 54.000 0.001 0.000 0.837 151 D CB 0.560 41.327 40.800 -0.056 0.000 0.981 151 D HN 0.440 nan 8.370 nan 0.000 0.475 152 R N 0.136 120.516 120.500 -0.200 0.000 2.439 152 R HA 0.481 4.823 4.340 0.002 0.000 0.310 152 R C -0.390 175.808 176.300 -0.169 0.000 0.955 152 R CA -0.358 55.502 56.100 -0.400 0.000 0.853 152 R CB 2.214 31.753 30.300 -1.267 0.000 1.171 152 R HN -0.006 nan 8.270 nan 0.000 0.449 153 S N 1.269 116.989 115.700 0.033 0.000 2.688 153 S HA 0.158 4.629 4.470 0.002 0.000 0.275 153 S C -0.093 174.437 174.600 -0.118 0.000 1.175 153 S CA -0.932 57.226 58.200 -0.070 0.000 0.818 153 S CB 1.689 64.867 63.200 -0.036 0.000 1.157 153 S HN 0.498 nan 8.310 nan 0.000 0.482 154 Q N -0.421 119.057 119.800 -0.535 0.000 2.444 154 Q HA 0.288 4.630 4.340 0.002 0.000 0.206 154 Q C -0.169 175.516 176.000 -0.524 0.000 0.948 154 Q CA 0.728 56.232 55.803 -0.497 0.000 0.946 154 Q CB -0.374 28.068 28.738 -0.493 0.000 1.027 154 Q HN 0.733 nan 8.270 nan 0.000 0.513 155 Y N -0.550 119.791 120.300 0.067 0.000 2.485 155 Y HA 0.282 4.833 4.550 0.002 0.000 0.260 155 Y C 0.284 176.202 175.900 0.031 0.000 1.173 155 Y CA -0.452 57.665 58.100 0.028 0.000 1.252 155 Y CB 0.166 38.629 38.460 0.006 0.000 1.123 155 Y HN -0.117 nan 8.280 nan 0.000 0.524 156 R N 1.026 121.588 120.500 0.103 0.000 2.536 156 R HA 0.821 5.163 4.340 0.002 0.000 0.279 156 R C -0.554 175.773 176.300 0.046 0.000 1.001 156 R CA -0.593 55.566 56.100 0.098 0.000 1.027 156 R CB 1.401 31.791 30.300 0.150 0.000 1.096 156 R HN 0.125 nan 8.270 nan 0.000 0.502 157 A N 1.634 124.469 122.820 0.025 0.000 2.604 157 A HA 0.358 4.680 4.320 0.002 0.000 0.295 157 A C -1.670 175.906 177.584 -0.013 0.000 1.067 157 A CA -0.773 51.252 52.037 -0.020 0.000 0.683 157 A CB 1.432 20.408 19.000 -0.040 0.000 1.281 157 A HN 0.543 nan 8.150 nan 0.000 0.407 158 L N 3.011 124.211 121.223 -0.039 0.000 2.313 158 L HA 0.696 5.037 4.340 0.002 0.000 0.282 158 L C -0.239 176.615 176.870 -0.027 0.000 1.092 158 L CA 0.139 54.979 54.840 -0.000 0.000 0.831 158 L CB -0.040 42.018 42.059 -0.002 0.000 1.159 158 L HN 0.577 nan 8.230 nan 0.000 0.442 159 I N 2.034 122.615 120.570 0.017 0.000 2.740 159 I HA 0.859 5.031 4.170 0.002 0.000 0.303 159 I C -0.394 175.720 176.117 -0.005 0.000 1.044 159 I CA -0.595 60.707 61.300 0.003 0.000 1.064 159 I CB 2.185 40.194 38.000 0.015 0.000 1.249 159 I HN 0.663 nan 8.210 nan 0.000 0.433 160 S N 2.900 118.518 115.700 -0.136 0.000 2.599 160 S HA 0.882 5.354 4.470 0.002 0.000 0.294 160 S C -1.260 173.303 174.600 -0.061 0.000 1.094 160 S CA -0.580 57.317 58.200 -0.505 0.000 0.931 160 S CB 1.616 64.156 63.200 -1.100 0.000 1.093 160 S HN 1.059 nan 8.310 nan 0.000 0.488 161 W N -1.148 119.914 121.300 -0.397 0.000 3.005 161 W HA 0.721 5.383 4.660 0.002 0.000 0.343 161 W C -3.637 172.722 176.519 -0.266 0.000 1.243 161 W CA -2.149 55.040 57.345 -0.261 0.000 1.186 161 W CB -0.291 29.058 29.460 -0.186 0.000 1.453 161 W HN 0.498 nan 8.180 nan 0.000 0.575 162 P HA 0.079 nan 4.420 nan 0.000 0.268 162 P C -0.217 176.795 177.300 -0.480 0.000 1.205 162 P CA -0.089 62.862 63.100 -0.248 0.000 0.771 162 P CB 0.564 32.188 31.700 -0.127 0.000 0.858 163 L N 3.486 124.323 121.223 -0.643 0.000 2.667 163 L HA -0.104 4.238 4.340 0.002 0.000 0.278 163 L C 0.713 177.065 176.870 -0.864 0.000 1.217 163 L CA 1.543 55.751 54.840 -1.054 0.000 0.935 163 L CB -0.905 40.727 42.059 -0.712 0.000 1.193 163 L HN 0.543 nan 8.230 nan 0.000 0.493 164 S N 1.159 116.164 115.700 -1.159 0.000 2.857 164 S HA -0.198 4.274 4.470 0.002 0.000 0.268 164 S C 0.688 175.224 174.600 -0.107 0.000 1.297 164 S CA 1.189 59.136 58.200 -0.421 0.000 1.280 164 S CB -1.306 61.711 63.200 -0.304 0.000 1.562 164 S HN 0.797 nan 8.310 nan 0.000 0.661 165 S N 2.569 118.235 115.700 -0.056 0.000 2.617 165 S HA 0.519 4.990 4.470 0.002 0.000 0.269 165 S C -2.048 172.722 174.600 0.283 0.000 1.292 165 S CA -0.912 57.350 58.200 0.104 0.000 1.010 165 S CB 0.959 64.230 63.200 0.117 0.000 0.944 165 S HN 0.300 nan 8.310 nan 0.000 0.536 166 P HA 0.273 nan 4.420 nan 0.000 0.279 166 P C -2.855 174.115 177.300 -0.549 0.000 1.252 166 P CA -2.215 60.852 63.100 -0.054 0.000 0.811 166 P CB -0.100 31.553 31.700 -0.078 0.000 1.035 167 P HA 0.032 nan 4.420 nan 0.000 0.263 167 P C 0.204 177.052 177.300 -0.753 0.000 1.601 167 P CA 0.432 62.554 63.100 -1.629 0.000 1.161 167 P CB -0.653 29.854 31.700 -1.989 0.000 1.730 168 T N -1.180 113.062 114.554 -0.519 0.000 2.927 168 T HA 0.195 4.547 4.350 0.002 0.000 0.281 168 T C 1.090 175.531 174.700 -0.431 0.000 0.998 168 T CA -0.708 61.153 62.100 -0.398 0.000 1.019 168 T CB 0.669 69.378 68.868 -0.266 0.000 1.061 168 T HN -0.041 nan 8.240 nan 0.000 0.518 169 V N 2.896 122.450 119.914 -0.599 0.000 3.494 169 V HA -0.087 4.035 4.120 0.002 0.000 0.272 169 V C 2.069 177.837 176.094 -0.542 0.000 1.233 169 V CA 1.096 63.017 62.300 -0.632 0.000 1.205 169 V CB -2.840 28.500 31.823 -0.806 0.000 0.958 169 V HN 1.064 nan 8.190 nan 0.000 0.495 170 N N -0.409 118.297 118.700 0.010 0.000 2.777 170 N HA -0.225 4.517 4.740 0.002 0.000 0.222 170 N C 0.407 175.911 175.510 -0.009 0.000 1.208 170 N CA 0.723 53.779 53.050 0.009 0.000 0.995 170 N CB -0.270 38.226 38.487 0.016 0.000 1.083 170 N HN 0.499 nan 8.380 nan 0.000 0.487 171 S N 0.175 115.839 115.700 -0.060 0.000 2.508 171 S HA 0.240 4.711 4.470 0.002 0.000 0.284 171 S C -0.196 174.375 174.600 -0.048 0.000 1.192 171 S CA -0.931 57.240 58.200 -0.048 0.000 1.070 171 S CB 1.712 64.825 63.200 -0.145 0.000 1.004 171 S HN 0.302 nan 8.310 nan 0.000 0.493 172 R N 2.850 123.324 120.500 -0.043 0.000 2.338 172 R HA 0.452 4.793 4.340 0.002 0.000 0.317 172 R C -1.298 174.949 176.300 -0.089 0.000 0.968 172 R CA -0.446 55.613 56.100 -0.068 0.000 0.849 172 R CB 0.712 30.963 30.300 -0.081 0.000 1.128 172 R HN 0.455 nan 8.270 nan 0.000 0.448 173 V N 5.272 125.127 119.914 -0.099 0.000 2.488 173 V HA 0.055 4.177 4.120 0.002 0.000 0.277 173 V C 0.974 176.950 176.094 -0.198 0.000 1.046 173 V CA -0.066 62.157 62.300 -0.129 0.000 0.986 173 V CB 1.472 33.221 31.823 -0.122 0.000 0.989 173 V HN 0.849 nan 8.190 nan 0.000 0.475 174 E N 2.664 122.729 120.200 -0.225 0.000 2.140 174 E HA 0.090 4.441 4.350 0.002 0.000 0.191 174 E C 0.462 176.642 176.600 -0.700 0.000 0.973 174 E CA 0.935 57.136 56.400 -0.332 0.000 0.829 174 E CB 0.395 29.996 29.700 -0.166 0.000 0.781 174 E HN 0.925 nan 8.360 nan 0.000 0.466 175 c N -1.158 117.107 118.600 -0.558 0.000 3.176 175 c HA 0.479 5.051 4.570 0.002 0.000 0.343 175 c C -1.107 172.821 174.090 -0.269 0.000 1.332 175 c CA -1.378 54.566 56.329 -0.641 0.000 1.200 175 c CB 0.464 42.417 42.510 -0.927 0.000 1.440 175 c HN 0.013 nan 8.230 nan 0.000 0.458 176 I N 2.514 122.992 120.570 -0.153 0.000 2.331 176 I HA 0.781 4.952 4.170 0.002 0.000 0.292 176 I C 0.804 176.848 176.117 -0.121 0.000 0.998 176 I CA 0.894 62.141 61.300 -0.088 0.000 1.267 176 I CB 0.450 38.431 38.000 -0.031 0.000 1.386 176 I HN 1.417 nan 8.210 nan 0.000 0.476 177 G N 6.498 115.215 108.800 -0.139 0.000 2.340 177 G HA2 0.191 4.152 3.960 0.002 0.000 0.298 177 G HA3 0.191 4.152 3.960 0.002 0.000 0.298 177 G C -0.753 174.066 174.900 -0.135 0.000 1.498 177 G CA -0.746 44.186 45.100 -0.280 0.000 0.847 177 G HN 0.625 nan 8.290 nan 0.000 0.594 178 W N 0.249 121.556 121.300 0.013 0.000 3.123 178 W HA 0.606 5.267 4.660 0.003 0.000 0.383 178 W C 0.053 176.597 176.519 0.043 0.000 1.102 178 W CA 0.019 57.377 57.345 0.023 0.000 1.865 178 W CB 0.293 29.758 29.460 0.008 0.000 1.111 178 W HN 0.759 nan 8.180 nan 0.000 0.621 179 S N 1.479 117.271 115.700 0.154 0.000 2.535 179 S HA 0.596 5.067 4.470 0.002 0.000 0.272 179 S C -0.667 173.952 174.600 0.031 0.000 1.149 179 S CA 0.037 58.340 58.200 0.172 0.000 0.888 179 S CB 1.561 64.908 63.200 0.245 0.000 1.110 179 S HN 0.277 nan 8.310 nan 0.000 0.463 180 S N 1.783 117.512 115.700 0.049 0.000 2.655 180 S HA 0.846 5.318 4.470 0.002 0.000 0.266 180 S C -0.808 173.754 174.600 -0.063 0.000 1.149 180 S CA -0.243 57.964 58.200 0.012 0.000 0.818 180 S CB 1.337 64.591 63.200 0.089 0.000 1.130 180 S HN 1.166 nan 8.310 nan 0.000 0.476 181 T N -0.366 114.147 114.554 -0.068 0.000 2.786 181 T HA 0.761 5.112 4.350 0.002 0.000 0.316 181 T C -1.834 172.836 174.700 -0.050 0.000 1.503 181 T CA 0.134 62.135 62.100 -0.166 0.000 1.019 181 T CB 1.358 70.081 68.868 -0.242 0.000 1.415 181 T HN 1.665 nan 8.240 nan 0.000 0.496 182 S N 0.316 115.984 115.700 -0.055 0.000 2.556 182 S HA 0.692 5.163 4.470 0.002 0.000 0.280 182 S C -1.377 173.199 174.600 -0.040 0.000 1.141 182 S CA -0.272 57.900 58.200 -0.047 0.000 0.883 182 S CB 0.126 63.259 63.200 -0.112 0.000 1.103 182 S HN 1.524 nan 8.310 nan 0.000 0.453 183 c N 2.946 121.554 118.600 0.014 0.000 3.239 183 c HA 0.698 5.269 4.570 0.002 0.000 0.329 183 c C -0.993 173.192 174.090 0.159 0.000 1.252 183 c CA -0.860 55.530 56.329 0.102 0.000 1.323 183 c CB 0.957 43.538 42.510 0.117 0.000 1.663 183 c HN 0.993 nan 8.230 nan 0.000 0.487 184 H N 1.591 120.770 119.070 0.182 0.000 2.473 184 H HA 0.339 4.896 4.556 0.002 0.000 0.327 184 H C -0.002 175.540 175.328 0.356 0.000 1.105 184 H CA 0.644 56.792 56.048 0.166 0.000 1.280 184 H CB 1.942 31.678 29.762 -0.044 0.000 1.450 184 H HN 0.958 nan 8.280 nan 0.000 0.492 185 D N 1.993 122.591 120.400 0.329 0.000 2.349 185 D HA 0.127 4.768 4.640 0.002 0.000 0.214 185 D C 1.442 178.155 176.300 0.690 0.000 1.063 185 D CA 0.626 54.908 54.000 0.471 0.000 0.847 185 D CB 0.608 41.617 40.800 0.347 0.000 0.933 185 D HN 0.838 nan 8.370 nan 0.000 0.513 186 G N 0.342 109.649 108.800 0.844 0.000 2.436 186 G HA2 -0.291 3.671 3.960 0.002 0.000 0.204 186 G HA3 -0.291 3.671 3.960 0.002 0.000 0.204 186 G C 1.212 176.393 174.900 0.469 0.000 1.026 186 G CA 0.151 45.687 45.100 0.728 0.000 0.658 186 G HN 0.349 nan 8.290 nan 0.000 0.499 187 K N -0.510 120.120 120.400 0.383 0.000 2.190 187 K HA 0.401 4.722 4.320 0.002 0.000 0.202 187 K C 0.961 177.597 176.600 0.059 0.000 1.045 187 K CA 1.368 57.755 56.287 0.166 0.000 0.976 187 K CB 0.494 33.022 32.500 0.047 0.000 0.849 187 K HN 0.319 nan 8.250 nan 0.000 0.468 188 T N -0.871 113.517 114.554 -0.277 0.000 2.711 188 T HA 0.301 4.652 4.350 0.002 0.000 0.302 188 T C -1.839 172.228 174.700 -1.056 0.000 1.373 188 T CA -0.809 60.862 62.100 -0.715 0.000 1.000 188 T CB 1.520 70.061 68.868 -0.544 0.000 1.483 188 T HN 0.087 nan 8.240 nan 0.000 0.499 189 R N 1.542 121.613 120.500 -0.715 0.000 2.540 189 R HA 0.732 5.073 4.340 0.002 0.000 0.287 189 R C -0.572 175.623 176.300 -0.176 0.000 0.980 189 R CA -0.671 55.217 56.100 -0.353 0.000 0.966 189 R CB 1.224 31.460 30.300 -0.106 0.000 1.106 189 R HN 0.712 nan 8.270 nan 0.000 0.480 190 M N 2.906 122.515 119.600 0.015 0.000 2.294 190 M HA 0.389 4.871 4.480 0.002 0.000 0.335 190 M C -1.529 174.801 176.300 0.051 0.000 1.079 190 M CA -0.178 55.197 55.300 0.126 0.000 0.982 190 M CB 2.011 34.716 32.600 0.175 0.000 1.651 190 M HN 0.593 nan 8.290 nan 0.000 0.437 191 S N 5.355 121.103 115.700 0.079 0.000 2.526 191 S HA 0.729 5.200 4.470 0.002 0.000 0.293 191 S C -0.949 173.682 174.600 0.052 0.000 1.092 191 S CA -0.686 57.530 58.200 0.025 0.000 0.980 191 S CB 1.633 64.813 63.200 -0.034 0.000 1.048 191 S HN 0.724 nan 8.310 nan 0.000 0.483 192 I N 1.803 122.374 120.570 0.002 0.000 2.478 192 I HA 0.429 4.600 4.170 0.002 0.000 0.287 192 I C -0.965 175.157 176.117 0.009 0.000 1.042 192 I CA -0.400 60.919 61.300 0.031 0.000 1.067 192 I CB 1.568 39.556 38.000 -0.021 0.000 1.233 192 I HN 0.506 nan 8.210 nan 0.000 0.431 193 c N 6.671 125.282 118.600 0.018 0.000 2.507 193 c HA 0.661 5.232 4.570 0.002 0.000 0.319 193 c C -0.034 173.977 174.090 -0.132 0.000 1.208 193 c CA -0.598 55.688 56.329 -0.072 0.000 1.619 193 c CB 1.500 43.947 42.510 -0.105 0.000 2.230 193 c HN 0.548 nan 8.230 nan 0.000 0.492 194 I N 2.939 123.321 120.570 -0.314 0.000 2.433 194 I HA 0.590 4.761 4.170 0.002 0.000 0.292 194 I C 0.176 175.654 176.117 -1.064 0.000 1.001 194 I CA 0.352 61.331 61.300 -0.534 0.000 1.119 194 I CB 1.781 39.488 38.000 -0.488 0.000 1.289 194 I HN 0.823 nan 8.210 nan 0.000 0.438 195 S N 3.846 119.049 115.700 -0.829 0.000 2.685 195 S HA 1.023 5.495 4.470 0.002 0.000 0.282 195 S C -0.436 174.020 174.600 -0.240 0.000 1.159 195 S CA -0.233 57.453 58.200 -0.855 0.000 0.833 195 S CB 2.336 65.295 63.200 -0.402 0.000 1.151 195 S HN 1.340 nan 8.310 nan 0.000 0.485 196 G N 0.265 109.191 108.800 0.211 0.000 2.355 196 G HA2 0.301 4.262 3.960 0.002 0.000 0.619 196 G HA3 0.301 4.262 3.960 0.002 0.000 0.619 196 G C -3.603 171.523 174.900 0.377 0.000 1.337 196 G CA -0.659 44.595 45.100 0.257 0.000 0.993 196 G HN 0.770 nan 8.290 nan 0.000 0.599 197 P HA 0.214 nan 4.420 nan 0.000 0.270 197 P C 0.777 178.120 177.300 0.071 0.000 1.223 197 P CA -0.437 62.707 63.100 0.073 0.000 0.785 197 P CB 0.453 32.174 31.700 0.035 0.000 0.923 198 N N 1.388 120.071 118.700 -0.028 0.000 2.205 198 N HA -0.151 4.590 4.740 0.002 0.000 0.186 198 N C 0.929 176.427 175.510 -0.020 0.000 1.015 198 N CA 1.239 54.253 53.050 -0.060 0.000 0.862 198 N CB -0.622 37.803 38.487 -0.104 0.000 0.986 198 N HN 0.532 nan 8.380 nan 0.000 0.429 199 N N -1.054 117.639 118.700 -0.012 0.000 2.238 199 N HA 0.075 4.816 4.740 0.002 0.000 0.222 199 N C -0.419 175.088 175.510 -0.005 0.000 1.133 199 N CA 0.011 53.052 53.050 -0.015 0.000 0.854 199 N CB 0.123 38.599 38.487 -0.018 0.000 1.041 199 N HN -0.115 nan 8.380 nan 0.000 0.510 200 N N -0.132 118.577 118.700 0.016 0.000 2.528 200 N HA 0.246 4.988 4.740 0.002 0.000 0.266 200 N C -1.290 174.237 175.510 0.029 0.000 1.528 200 N CA -0.134 52.924 53.050 0.013 0.000 0.959 200 N CB 0.855 39.350 38.487 0.013 0.000 1.430 200 N HN 0.367 nan 8.380 nan 0.000 0.511 201 A N 0.353 123.200 122.820 0.045 0.000 2.287 201 A HA 0.799 5.120 4.320 0.002 0.000 0.273 201 A C 0.227 177.781 177.584 -0.049 0.000 1.091 201 A CA -0.065 52.007 52.037 0.058 0.000 0.817 201 A CB 0.446 19.572 19.000 0.211 0.000 1.069 201 A HN 0.363 nan 8.150 nan 0.000 0.492 202 S N -0.912 114.725 115.700 -0.104 0.000 2.537 202 S HA 0.723 5.195 4.470 0.002 0.000 0.270 202 S C -0.607 173.905 174.600 -0.146 0.000 1.142 202 S CA -0.136 57.995 58.200 -0.115 0.000 0.870 202 S CB 1.263 64.421 63.200 -0.071 0.000 1.112 202 S HN 1.929 nan 8.310 nan 0.000 0.466 203 A N 1.187 123.926 122.820 -0.135 0.000 2.301 203 A HA 0.820 5.141 4.320 0.002 0.000 0.312 203 A C -0.354 177.206 177.584 -0.041 0.000 1.182 203 A CA -0.884 51.101 52.037 -0.087 0.000 0.826 203 A CB 1.093 20.045 19.000 -0.079 0.000 1.134 203 A HN 1.698 nan 8.150 nan 0.000 0.501 204 V N 4.505 124.433 119.914 0.023 0.000 2.443 204 V HA 0.563 4.684 4.120 0.002 0.000 0.293 204 V C -1.160 175.021 176.094 0.145 0.000 1.021 204 V CA -0.613 61.716 62.300 0.049 0.000 0.848 204 V CB 0.965 32.819 31.823 0.052 0.000 0.998 204 V HN 0.684 nan 8.190 nan 0.000 0.424 205 I N 7.772 128.370 120.570 0.045 0.000 2.371 205 I HA 0.411 4.583 4.170 0.002 0.000 0.290 205 I C -0.505 175.654 176.117 0.070 0.000 1.028 205 I CA 0.296 61.625 61.300 0.047 0.000 1.345 205 I CB 0.985 38.924 38.000 -0.102 0.000 1.407 205 I HN 0.582 nan 8.210 nan 0.000 0.501 206 W N 7.028 128.313 121.300 -0.024 0.000 2.520 206 W HA 0.512 5.174 4.660 0.002 0.000 0.323 206 W C -0.815 175.758 176.519 0.090 0.000 1.062 206 W CA -0.620 56.739 57.345 0.023 0.000 1.215 206 W CB 0.953 30.412 29.460 -0.001 0.000 1.340 206 W HN 0.289 nan 8.180 nan 0.000 0.516 207 Y N 3.726 124.108 120.300 0.138 0.000 2.386 207 Y HA 0.260 4.811 4.550 0.002 0.000 0.334 207 Y C 0.405 176.358 175.900 0.087 0.000 1.002 207 Y CA -1.366 56.786 58.100 0.086 0.000 1.068 207 Y CB 1.218 39.707 38.460 0.048 0.000 1.203 207 Y HN 0.602 nan 8.280 nan 0.000 0.443 208 N N 4.018 122.511 118.700 -0.344 0.000 2.754 208 N HA -0.253 4.489 4.740 0.002 0.000 0.248 208 N C -0.271 175.239 175.510 -0.000 0.000 1.093 208 N CA 1.532 54.443 53.050 -0.233 0.000 0.699 208 N CB -0.761 37.599 38.487 -0.212 0.000 1.016 208 N HN 0.934 nan 8.380 nan 0.000 0.552 209 R N -2.485 118.084 120.500 0.114 0.000 3.770 209 R HA -0.245 4.097 4.340 0.002 0.000 0.305 209 R C -0.651 175.903 176.300 0.424 0.000 1.184 209 R CA 1.569 57.842 56.100 0.288 0.000 0.823 209 R CB -1.486 28.901 30.300 0.146 0.000 1.285 209 R HN 0.558 nan 8.270 nan 0.000 0.499 210 R N 0.267 120.922 120.500 0.259 0.000 2.686 210 R HA 0.369 4.711 4.340 0.002 0.000 0.283 210 R C -2.550 173.486 176.300 -0.440 0.000 0.978 210 R CA -2.081 53.970 56.100 -0.081 0.000 0.897 210 R CB 2.128 32.403 30.300 -0.042 0.000 1.192 210 R HN -0.146 nan 8.270 nan 0.000 0.457 211 P HA 0.017 nan 4.420 nan 0.000 0.271 211 P C -0.151 176.908 177.300 -0.401 0.000 1.216 211 P CA 0.023 62.532 63.100 -0.984 0.000 0.771 211 P CB 1.381 32.471 31.700 -1.015 0.000 0.864 212 V N 2.240 122.005 119.914 -0.249 0.000 3.029 212 V HA 0.139 4.260 4.120 0.002 0.000 0.230 212 V C 0.911 176.970 176.094 -0.058 0.000 1.254 212 V CA 1.221 63.462 62.300 -0.098 0.000 1.276 212 V CB 0.156 31.975 31.823 -0.007 0.000 1.080 212 V HN 0.513 nan 8.190 nan 0.000 0.495 213 T N 0.798 115.330 114.554 -0.036 0.000 2.907 213 T HA 0.722 5.074 4.350 0.002 0.000 0.292 213 T C -1.272 173.423 174.700 -0.008 0.000 1.043 213 T CA -0.380 61.730 62.100 0.016 0.000 1.003 213 T CB 2.508 71.445 68.868 0.116 0.000 1.084 213 T HN 0.267 nan 8.240 nan 0.000 0.483 214 E N 1.009 121.207 120.200 -0.003 0.000 2.314 214 E HA 0.668 5.019 4.350 0.002 0.000 0.272 214 E C -1.105 175.481 176.600 -0.024 0.000 0.884 214 E CA -0.545 55.841 56.400 -0.024 0.000 0.753 214 E CB 2.136 31.814 29.700 -0.036 0.000 1.213 214 E HN 0.449 nan 8.360 nan 0.000 0.432 215 I N 1.679 122.210 120.570 -0.064 0.000 2.478 215 I HA 0.323 4.494 4.170 0.002 0.000 0.287 215 I C -0.426 175.650 176.117 -0.068 0.000 1.042 215 I CA -0.737 60.512 61.300 -0.084 0.000 1.067 215 I CB 1.645 39.494 38.000 -0.251 0.000 1.233 215 I HN 0.410 nan 8.210 nan 0.000 0.431 216 N N 3.156 121.850 118.700 -0.011 0.000 2.515 216 N HA 0.154 4.895 4.740 0.002 0.000 0.279 216 N C -0.089 175.427 175.510 0.010 0.000 1.164 216 N CA -0.182 52.862 53.050 -0.010 0.000 0.982 216 N CB 1.448 39.942 38.487 0.012 0.000 1.170 216 N HN 0.570 nan 8.380 nan 0.000 0.474 217 T N 1.779 116.289 114.554 -0.073 0.000 2.923 217 T HA -0.077 4.274 4.350 0.002 0.000 0.304 217 T C 0.973 175.659 174.700 -0.023 0.000 1.044 217 T CA 0.452 62.440 62.100 -0.186 0.000 1.141 217 T CB 0.010 68.780 68.868 -0.165 0.000 1.023 217 T HN 0.672 nan 8.240 nan 0.000 0.533 218 W N 3.482 124.732 121.300 -0.082 0.000 2.915 218 W HA 0.599 5.260 4.660 0.002 0.000 0.276 218 W C 1.372 177.870 176.519 -0.035 0.000 1.215 218 W CA 0.122 57.425 57.345 -0.070 0.000 1.514 218 W CB -0.097 29.290 29.460 -0.121 0.000 1.017 218 W HN 0.665 nan 8.180 nan 0.000 0.598 219 A N 0.872 123.608 122.820 -0.141 0.000 2.469 219 A HA 0.365 4.686 4.320 0.002 0.000 0.245 219 A C 1.315 178.855 177.584 -0.073 0.000 1.221 219 A CA -0.194 51.816 52.037 -0.045 0.000 0.946 219 A CB -0.109 18.853 19.000 -0.063 0.000 1.049 219 A HN 0.125 nan 8.150 nan 0.000 0.529 220 R N -0.137 120.299 120.500 -0.108 0.000 3.875 220 R HA -0.167 4.175 4.340 0.002 0.000 0.321 220 R C -0.388 175.868 176.300 -0.074 0.000 1.196 220 R CA 1.189 57.246 56.100 -0.072 0.000 0.868 220 R CB -2.828 27.454 30.300 -0.030 0.000 1.333 220 R HN 0.713 nan 8.270 nan 0.000 0.522 221 N N 0.623 119.257 118.700 -0.109 0.000 2.675 221 N HA 0.215 4.957 4.740 0.002 0.000 0.254 221 N C -0.209 175.247 175.510 -0.090 0.000 1.224 221 N CA -0.418 52.581 53.050 -0.085 0.000 0.777 221 N CB 0.533 38.980 38.487 -0.068 0.000 1.256 221 N HN 0.201 nan 8.380 nan 0.000 0.531 222 I N 1.760 122.296 120.570 -0.057 0.000 7.277 222 I HA -0.315 3.856 4.170 0.002 0.000 0.126 222 I C -0.037 176.106 176.117 0.044 0.000 1.720 222 I CA 0.133 61.436 61.300 0.006 0.000 2.268 222 I CB -0.764 37.184 38.000 -0.086 0.000 3.404 222 I HN 0.507 nan 8.210 nan 0.000 0.234 223 L N 7.196 128.422 121.223 0.005 0.000 2.559 223 L HA 0.214 4.556 4.340 0.002 0.000 0.274 223 L C 0.851 177.795 176.870 0.123 0.000 1.205 223 L CA 0.836 55.592 54.840 -0.140 0.000 0.907 223 L CB 0.131 42.023 42.059 -0.279 0.000 1.153 223 L HN 0.550 nan 8.230 nan 0.000 0.490 224 R N 2.459 123.034 120.500 0.125 0.000 2.764 224 R HA 0.765 5.107 4.340 0.002 0.000 0.270 224 R C -0.830 175.571 176.300 0.168 0.000 1.014 224 R CA -0.794 55.433 56.100 0.212 0.000 0.904 224 R CB 1.502 31.930 30.300 0.214 0.000 1.236 224 R HN 0.535 nan 8.270 nan 0.000 0.466 225 T N -1.444 113.153 114.554 0.072 0.000 2.591 225 T HA 0.158 4.509 4.350 0.002 0.000 0.274 225 T C 0.628 175.268 174.700 -0.100 0.000 0.945 225 T CA -0.391 61.640 62.100 -0.114 0.000 1.087 225 T CB 1.465 70.100 68.868 -0.389 0.000 1.416 225 T HN 0.658 nan 8.240 nan 0.000 0.514 226 Q N 0.163 119.847 119.800 -0.193 0.000 2.077 226 Q HA -0.100 4.242 4.340 0.002 0.000 0.206 226 Q C -0.091 175.827 176.000 -0.138 0.000 0.989 226 Q CA 1.769 57.471 55.803 -0.167 0.000 0.853 226 Q CB -0.026 28.580 28.738 -0.220 0.000 0.907 226 Q HN 0.638 nan 8.270 nan 0.000 0.418 227 E N -0.665 119.428 120.200 -0.177 0.000 3.303 227 E HA -0.140 4.212 4.350 0.002 0.000 0.302 227 E C -0.607 175.718 176.600 -0.458 0.000 0.902 227 E CA 1.079 57.394 56.400 -0.141 0.000 1.042 227 E CB -2.087 27.685 29.700 0.121 0.000 1.528 227 E HN 0.473 nan 8.360 nan 0.000 0.424 228 S N -1.519 113.707 115.700 -0.791 0.000 2.636 228 S HA 0.464 4.935 4.470 0.002 0.000 0.268 228 S C -0.313 173.824 174.600 -0.772 0.000 1.159 228 S CA -0.619 57.009 58.200 -0.954 0.000 0.815 228 S CB 2.063 65.195 63.200 -0.112 0.000 1.130 228 S HN 0.235 nan 8.310 nan 0.000 0.471 229 E N 0.058 120.038 120.200 -0.368 0.000 2.415 229 E HA 0.402 4.754 4.350 0.002 0.000 0.262 229 E C 0.487 177.040 176.600 -0.077 0.000 1.038 229 E CA -0.746 55.579 56.400 -0.126 0.000 0.921 229 E CB 0.110 29.844 29.700 0.057 0.000 0.950 229 E HN 0.825 nan 8.360 nan 0.000 0.438 230 c N 1.604 120.173 118.600 -0.053 0.000 2.517 230 c HA 0.794 5.365 4.570 0.002 0.000 0.357 230 c C 0.121 174.235 174.090 0.039 0.000 1.485 230 c CA -0.901 55.412 56.329 -0.027 0.000 2.148 230 c CB 0.004 42.497 42.510 -0.028 0.000 2.019 230 c HN 0.606 nan 8.230 nan 0.000 0.576 231 V N -0.707 119.236 119.914 0.049 0.000 2.971 231 V HA 0.593 4.715 4.120 0.002 0.000 0.309 231 V C -0.352 175.805 176.094 0.104 0.000 1.130 231 V CA -0.253 62.094 62.300 0.079 0.000 0.964 231 V CB 1.233 33.085 31.823 0.048 0.000 1.029 231 V HN 1.201 nan 8.190 nan 0.000 0.427 232 c N 2.351 121.032 118.600 0.136 0.000 2.719 232 c HA 0.792 5.364 4.570 0.002 0.000 0.327 232 c C -0.523 173.677 174.090 0.183 0.000 1.238 232 c CA -0.540 55.880 56.329 0.151 0.000 1.727 232 c CB 1.513 44.117 42.510 0.158 0.000 2.256 232 c HN 1.042 nan 8.230 nan 0.000 0.489 233 H N 1.804 120.908 119.070 0.057 0.000 3.149 233 H HA 0.205 4.762 4.556 0.003 0.000 0.334 233 H C -0.217 175.130 175.328 0.031 0.000 1.000 233 H CA 0.048 56.132 56.048 0.061 0.000 1.415 233 H CB 0.853 30.652 29.762 0.061 0.000 1.819 233 H HN 0.895 nan 8.280 nan 0.000 0.486 234 N N 3.357 121.877 118.700 -0.300 0.000 2.714 234 N HA -0.227 4.514 4.740 0.002 0.000 0.252 234 N C 1.115 176.450 175.510 -0.291 0.000 1.014 234 N CA 2.356 55.312 53.050 -0.158 0.000 0.735 234 N CB -1.166 37.242 38.487 -0.133 0.000 0.924 234 N HN 1.157 nan 8.380 nan 0.000 0.540 235 G N -2.899 105.515 108.800 -0.644 0.000 2.284 235 G HA2 -0.293 3.669 3.960 0.002 0.000 0.247 235 G HA3 -0.293 3.669 3.960 0.002 0.000 0.247 235 G C 0.051 174.679 174.900 -0.453 0.000 1.012 235 G CA 0.216 44.556 45.100 -1.266 0.000 0.618 235 G HN 0.826 nan 8.290 nan 0.000 0.521 236 V N 1.424 121.244 119.914 -0.157 0.000 2.406 236 V HA 0.493 4.615 4.120 0.002 0.000 0.272 236 V C 0.438 176.602 176.094 0.117 0.000 1.043 236 V CA -0.203 62.119 62.300 0.037 0.000 0.915 236 V CB 1.284 33.174 31.823 0.111 0.000 0.988 236 V HN 0.509 nan 8.190 nan 0.000 0.466 237 c N 7.372 126.071 118.600 0.165 0.000 2.362 237 c HA 0.444 5.015 4.570 0.002 0.000 0.309 237 c C -2.391 171.821 174.090 0.204 0.000 1.110 237 c CA -1.585 54.847 56.329 0.172 0.000 1.485 237 c CB 0.452 43.061 42.510 0.165 0.000 1.949 237 c HN 0.614 nan 8.230 nan 0.000 0.419 238 P HA 0.366 nan 4.420 nan 0.000 0.271 238 P C -0.633 176.650 177.300 -0.028 0.000 1.218 238 P CA 0.120 63.142 63.100 -0.129 0.000 0.780 238 P CB 0.737 32.265 31.700 -0.287 0.000 0.901 239 V N 3.212 123.129 119.914 0.005 0.000 2.760 239 V HA 0.266 4.388 4.120 0.002 0.000 0.309 239 V C -0.284 175.749 176.094 -0.100 0.000 1.077 239 V CA -0.761 61.515 62.300 -0.040 0.000 0.910 239 V CB 2.517 34.361 31.823 0.036 0.000 1.008 239 V HN 0.172 nan 8.190 nan 0.000 0.424 240 V N 4.940 124.725 119.914 -0.215 0.000 2.370 240 V HA 0.549 4.671 4.120 0.002 0.000 0.279 240 V C -0.554 175.416 176.094 -0.206 0.000 1.029 240 V CA -0.233 61.992 62.300 -0.125 0.000 0.870 240 V CB 0.851 32.607 31.823 -0.112 0.000 0.984 240 V HN 0.640 nan 8.190 nan 0.000 0.451 241 F N 1.773 121.812 119.950 0.148 0.000 2.541 241 F HA 0.772 5.300 4.527 0.002 0.000 0.331 241 F C 0.581 176.497 175.800 0.193 0.000 1.057 241 F CA -0.574 57.532 58.000 0.176 0.000 0.975 241 F CB 2.322 41.522 39.000 0.333 0.000 1.246 241 F HN 0.307 nan 8.300 nan 0.000 0.484 242 T N 0.606 115.342 114.554 0.304 0.000 2.952 242 T HA 0.370 4.722 4.350 0.002 0.000 0.305 242 T C -1.980 172.719 174.700 -0.001 0.000 1.064 242 T CA -0.684 61.519 62.100 0.171 0.000 1.008 242 T CB 1.951 70.844 68.868 0.041 0.000 1.078 242 T HN 0.456 nan 8.240 nan 0.000 0.459 243 D N 0.565 120.912 120.400 -0.089 0.000 2.879 243 D HA 0.694 5.335 4.640 0.002 0.000 0.236 243 D C 0.201 176.406 176.300 -0.160 0.000 1.171 243 D CA 0.548 54.329 54.000 -0.364 0.000 0.868 243 D CB 1.826 41.917 40.800 -1.183 0.000 1.598 243 D HN 0.955 nan 8.370 nan 0.000 0.497 244 G N 1.352 110.079 108.800 -0.122 0.000 2.306 244 G HA2 0.093 4.055 3.960 0.002 0.000 0.262 244 G HA3 0.093 4.055 3.960 0.002 0.000 0.262 244 G C -0.657 174.231 174.900 -0.020 0.000 1.263 244 G CA -0.176 44.892 45.100 -0.052 0.000 1.088 244 G HN 0.665 nan 8.290 nan 0.000 0.489 245 S N 0.204 115.896 115.700 -0.012 0.000 2.549 245 S HA 0.489 4.961 4.470 0.002 0.000 0.286 245 S C 1.643 176.280 174.600 0.063 0.000 1.314 245 S CA 0.927 59.114 58.200 -0.021 0.000 1.062 245 S CB 0.959 64.101 63.200 -0.096 0.000 0.865 245 S HN 2.127 nan 8.310 nan 0.000 0.498 246 A N 3.353 126.182 122.820 0.015 0.000 2.123 246 A HA 0.171 4.492 4.320 0.002 0.000 0.214 246 A C 1.528 179.027 177.584 -0.142 0.000 1.152 246 A CA 1.042 53.106 52.037 0.045 0.000 0.728 246 A CB -0.311 18.701 19.000 0.021 0.000 0.814 246 A HN 1.093 nan 8.150 nan 0.000 0.464 247 T N -4.218 110.196 114.554 -0.233 0.000 3.442 247 T HA 0.552 4.903 4.350 0.002 0.000 0.295 247 T C 0.259 174.481 174.700 -0.797 0.000 1.007 247 T CA 0.297 62.172 62.100 -0.377 0.000 0.962 247 T CB 0.149 68.922 68.868 -0.158 0.000 1.187 247 T HN 0.688 nan 8.240 nan 0.000 0.490 248 G N 1.565 109.813 108.800 -0.919 0.000 2.749 248 G HA2 0.742 4.703 3.960 0.002 0.000 0.300 248 G HA3 0.742 4.703 3.960 0.002 0.000 0.300 248 G C -3.228 171.059 174.900 -1.021 0.000 1.352 248 G CA -1.520 42.781 45.100 -1.332 0.000 0.789 248 G HN 0.058 nan 8.290 nan 0.000 0.509 249 P HA 0.411 nan 4.420 nan 0.000 0.265 249 P C -0.340 176.952 177.300 -0.014 0.000 1.193 249 P CA 0.398 63.431 63.100 -0.112 0.000 0.765 249 P CB 1.548 33.252 31.700 0.007 0.000 0.823 250 A N 3.128 125.997 122.820 0.082 0.000 2.483 250 A HA 0.531 4.852 4.320 0.002 0.000 0.286 250 A C -0.697 176.949 177.584 0.102 0.000 1.207 250 A CA -0.737 51.337 52.037 0.061 0.000 0.764 250 A CB 1.136 20.158 19.000 0.035 0.000 1.341 250 A HN 0.519 nan 8.150 nan 0.000 0.428 251 E N 0.997 121.297 120.200 0.166 0.000 2.035 251 E HA 0.405 4.757 4.350 0.002 0.000 0.271 251 E C -1.079 175.747 176.600 0.377 0.000 0.953 251 E CA -0.229 56.344 56.400 0.289 0.000 0.777 251 E CB 1.220 31.189 29.700 0.450 0.000 1.104 251 E HN 0.452 nan 8.360 nan 0.000 0.408 252 T N 3.551 118.247 114.554 0.238 0.000 2.795 252 T HA 0.415 4.767 4.350 0.002 0.000 0.282 252 T C -0.007 174.810 174.700 0.195 0.000 0.980 252 T CA -0.601 61.639 62.100 0.233 0.000 1.012 252 T CB 0.850 69.784 68.868 0.111 0.000 0.936 252 T HN 0.268 nan 8.240 nan 0.000 0.457 253 R N 1.998 122.634 120.500 0.227 0.000 2.807 253 R HA 0.606 4.948 4.340 0.002 0.000 0.276 253 R C -0.954 175.437 176.300 0.152 0.000 0.979 253 R CA -1.040 55.112 56.100 0.088 0.000 0.928 253 R CB 1.751 31.877 30.300 -0.290 0.000 1.191 253 R HN 0.414 nan 8.270 nan 0.000 0.471 254 I N 3.075 123.646 120.570 0.001 0.000 2.354 254 I HA 0.266 4.437 4.170 0.002 0.000 0.286 254 I C -0.735 175.262 176.117 -0.200 0.000 1.007 254 I CA -0.691 60.520 61.300 -0.148 0.000 1.167 254 I CB 0.664 38.389 38.000 -0.458 0.000 1.320 254 I HN 0.484 nan 8.210 nan 0.000 0.458 255 Y N 5.703 125.898 120.300 -0.175 0.000 2.352 255 Y HA 0.378 4.929 4.550 0.002 0.000 0.326 255 Y C -0.382 175.179 175.900 -0.564 0.000 1.166 255 Y CA -0.220 57.709 58.100 -0.284 0.000 1.182 255 Y CB 1.190 39.412 38.460 -0.397 0.000 1.216 255 Y HN 0.303 nan 8.280 nan 0.000 0.474 256 Y N 2.916 123.096 120.300 -0.200 0.000 2.345 256 Y HA 0.433 4.985 4.550 0.002 0.000 0.331 256 Y C -1.092 174.693 175.900 -0.192 0.000 0.959 256 Y CA -1.050 56.992 58.100 -0.097 0.000 1.204 256 Y CB 0.482 38.903 38.460 -0.065 0.000 1.135 256 Y HN 0.360 nan 8.280 nan 0.000 0.477 257 F N 2.289 122.350 119.950 0.185 0.000 2.458 257 F HA 0.625 5.153 4.527 0.002 0.000 0.330 257 F C 0.021 175.830 175.800 0.016 0.000 1.082 257 F CA -1.095 56.968 58.000 0.106 0.000 0.995 257 F CB 1.801 40.851 39.000 0.084 0.000 1.170 257 F HN 0.185 nan 8.300 nan 0.000 0.478 258 K N 1.465 121.955 120.400 0.149 0.000 2.565 258 K HA 0.276 4.597 4.320 0.002 0.000 0.249 258 K C -0.804 175.703 176.600 -0.154 0.000 0.958 258 K CA -0.441 55.819 56.287 -0.046 0.000 0.806 258 K CB 0.987 33.453 32.500 -0.056 0.000 1.194 258 K HN 0.746 nan 8.250 nan 0.000 0.434 259 E N 2.535 122.471 120.200 -0.439 0.000 2.360 259 E HA -0.286 4.065 4.350 0.002 0.000 0.238 259 E C 0.553 176.708 176.600 -0.740 0.000 1.186 259 E CA 0.794 56.594 56.400 -1.000 0.000 0.719 259 E CB -1.434 28.024 29.700 -0.402 0.000 1.236 259 E HN 1.145 nan 8.360 nan 0.000 0.386 260 G N -0.728 107.788 108.800 -0.473 0.000 2.212 260 G HA2 -0.376 3.585 3.960 0.002 0.000 0.266 260 G HA3 -0.376 3.585 3.960 0.002 0.000 0.266 260 G C 0.267 175.232 174.900 0.108 0.000 0.978 260 G CA 0.940 45.985 45.100 -0.093 0.000 0.632 260 G HN 0.188 nan 8.290 nan 0.000 0.537 261 K N 0.313 120.775 120.400 0.104 0.000 2.098 261 K HA 0.643 4.964 4.320 0.002 0.000 0.258 261 K C 0.426 177.170 176.600 0.241 0.000 0.973 261 K CA -0.931 55.452 56.287 0.160 0.000 0.898 261 K CB 1.573 34.113 32.500 0.067 0.000 1.057 261 K HN 0.263 nan 8.250 nan 0.000 0.447 262 I N 2.983 123.658 120.570 0.174 0.000 2.371 262 I HA 0.021 4.192 4.170 0.002 0.000 0.290 262 I C 1.429 177.563 176.117 0.028 0.000 1.028 262 I CA -0.109 61.217 61.300 0.042 0.000 1.345 262 I CB 0.486 38.552 38.000 0.111 0.000 1.407 262 I HN 0.353 nan 8.210 nan 0.000 0.501 263 L N 5.708 126.931 121.223 -0.000 0.000 2.354 263 L HA 0.233 4.575 4.340 0.002 0.000 0.212 263 L C 0.723 177.570 176.870 -0.039 0.000 1.091 263 L CA 0.516 55.353 54.840 -0.005 0.000 0.828 263 L CB -0.028 42.034 42.059 0.005 0.000 0.973 263 L HN 0.627 nan 8.230 nan 0.000 0.461 264 K N -0.156 120.229 120.400 -0.025 0.000 2.870 264 K HA 0.166 4.487 4.320 0.002 0.000 0.290 264 K C -2.340 174.249 176.600 -0.019 0.000 1.070 264 K CA -0.802 55.436 56.287 -0.081 0.000 0.843 264 K CB 1.217 33.626 32.500 -0.153 0.000 1.475 264 K HN 0.079 nan 8.250 nan 0.000 0.359 265 W N 1.868 122.982 121.300 -0.310 0.000 3.256 265 W HA 0.593 5.254 4.660 0.002 0.000 0.324 265 W C -1.606 174.733 176.519 -0.300 0.000 1.196 265 W CA -0.616 56.402 57.345 -0.545 0.000 1.206 265 W CB 1.244 29.883 29.460 -1.367 0.000 1.385 265 W HN 0.592 nan 8.180 nan 0.000 0.522 266 E N 3.575 123.916 120.200 0.234 0.000 2.256 266 E HA 0.399 4.750 4.350 0.002 0.000 0.267 266 E C -2.412 174.418 176.600 0.383 0.000 0.892 266 E CA -2.117 54.396 56.400 0.188 0.000 0.775 266 E CB 3.114 32.988 29.700 0.290 0.000 1.207 266 E HN 0.050 nan 8.360 nan 0.000 0.420 267 P HA -0.001 nan 4.420 nan 0.000 0.271 267 P C -0.318 177.160 177.300 0.297 0.000 1.218 267 P CA -0.483 62.790 63.100 0.289 0.000 0.780 267 P CB 0.696 32.524 31.700 0.213 0.000 0.901 268 L N 2.448 123.829 121.223 0.264 0.000 2.514 268 L HA 0.335 4.676 4.340 0.002 0.000 0.280 268 L C -0.134 176.890 176.870 0.257 0.000 1.223 268 L CA 0.669 55.721 54.840 0.353 0.000 0.864 268 L CB -0.365 41.812 42.059 0.198 0.000 1.118 268 L HN 0.592 nan 8.230 nan 0.000 0.494 269 A N 2.996 125.932 122.820 0.193 0.000 2.486 269 A HA 0.952 5.273 4.320 0.002 0.000 0.289 269 A C 0.225 177.794 177.584 -0.024 0.000 1.176 269 A CA -0.117 51.899 52.037 -0.036 0.000 0.757 269 A CB 0.692 19.535 19.000 -0.262 0.000 1.337 269 A HN 1.928 nan 8.150 nan 0.000 0.423 270 G N -0.983 107.799 108.800 -0.030 0.000 2.615 270 G HA2 0.071 4.032 3.960 0.002 0.000 0.218 270 G HA3 0.071 4.032 3.960 0.002 0.000 0.218 270 G C 0.635 175.559 174.900 0.041 0.000 1.339 270 G CA 0.765 45.863 45.100 -0.004 0.000 0.884 270 G HN 2.127 nan 8.290 nan 0.000 0.559 271 T N -1.111 113.479 114.554 0.059 0.000 3.081 271 T HA 0.589 4.940 4.350 0.002 0.000 0.250 271 T C 1.324 176.130 174.700 0.177 0.000 1.100 271 T CA 1.548 63.719 62.100 0.118 0.000 1.038 271 T CB 0.108 69.063 68.868 0.145 0.000 0.962 271 T HN 2.162 nan 8.240 nan 0.000 0.516 272 A N 2.036 124.876 122.820 0.034 0.000 2.524 272 A HA 0.305 4.626 4.320 0.002 0.000 0.250 272 A C 1.364 179.029 177.584 0.135 0.000 1.078 272 A CA -0.433 51.531 52.037 -0.122 0.000 0.761 272 A CB 0.320 19.152 19.000 -0.281 0.000 1.012 272 A HN 0.326 nan 8.150 nan 0.000 0.500 273 K N 0.777 121.370 120.400 0.321 0.000 2.305 273 K HA 0.013 4.334 4.320 0.002 0.000 0.199 273 K C 0.040 176.935 176.600 0.493 0.000 1.047 273 K CA 0.891 57.410 56.287 0.386 0.000 0.976 273 K CB 0.092 32.794 32.500 0.338 0.000 0.765 273 K HN 0.883 nan 8.250 nan 0.000 0.474 274 H N -0.825 118.418 119.070 0.287 0.000 3.038 274 H HA 0.366 4.924 4.556 0.002 0.000 0.362 274 H C -1.661 173.752 175.328 0.142 0.000 1.167 274 H CA -0.615 55.590 56.048 0.261 0.000 1.197 274 H CB 1.241 31.230 29.762 0.379 0.000 1.840 274 H HN -0.187 nan 8.280 nan 0.000 0.540 275 I N 3.720 124.146 120.570 -0.239 0.000 2.533 275 I HA 0.376 4.547 4.170 0.002 0.000 0.290 275 I C -0.764 175.282 176.117 -0.119 0.000 1.056 275 I CA -0.633 60.606 61.300 -0.102 0.000 1.057 275 I CB 1.764 39.724 38.000 -0.067 0.000 1.240 275 I HN 0.646 nan 8.210 nan 0.000 0.423 276 E N 4.116 124.316 120.200 0.001 0.000 2.390 276 E HA 0.264 4.615 4.350 0.002 0.000 0.277 276 E C -0.925 175.674 176.600 -0.002 0.000 0.939 276 E CA -0.740 55.675 56.400 0.025 0.000 0.769 276 E CB 2.020 31.791 29.700 0.119 0.000 1.251 276 E HN 0.485 nan 8.360 nan 0.000 0.450 277 E N 0.269 120.460 120.200 -0.015 0.000 2.131 277 E HA -0.213 4.139 4.350 0.002 0.000 0.166 277 E C -0.621 175.936 176.600 -0.073 0.000 1.514 277 E CA 0.286 56.653 56.400 -0.055 0.000 0.646 277 E CB -1.397 28.248 29.700 -0.092 0.000 1.051 277 E HN 0.327 nan 8.360 nan 0.000 0.315 278 c N 1.835 120.390 118.600 -0.075 0.000 2.637 278 c HA 0.227 4.798 4.570 0.002 0.000 0.418 278 c C 1.078 175.131 174.090 -0.062 0.000 1.319 278 c CA -0.346 55.942 56.329 -0.068 0.000 1.949 278 c CB 0.643 43.105 42.510 -0.080 0.000 2.639 278 c HN 0.450 nan 8.230 nan 0.000 0.594 279 S N 1.933 117.619 115.700 -0.023 0.000 2.474 279 S HA 0.491 4.962 4.470 0.002 0.000 0.321 279 S C -0.343 174.274 174.600 0.028 0.000 1.080 279 S CA -0.456 57.755 58.200 0.019 0.000 1.106 279 S CB 0.428 63.681 63.200 0.087 0.000 0.984 279 S HN 0.855 nan 8.310 nan 0.000 0.464 280 c N 3.219 121.831 118.600 0.019 0.000 2.562 280 c HA 0.934 5.506 4.570 0.002 0.000 0.332 280 c C -0.594 173.556 174.090 0.099 0.000 1.201 280 c CA -1.019 55.305 56.329 -0.008 0.000 1.803 280 c CB 0.243 42.716 42.510 -0.061 0.000 2.328 280 c HN 0.959 nan 8.230 nan 0.000 0.500 281 Y N -1.127 119.159 120.300 -0.023 0.000 2.670 281 Y HA 0.823 5.374 4.550 0.002 0.000 0.334 281 Y C -0.396 175.527 175.900 0.038 0.000 1.185 281 Y CA -0.888 57.221 58.100 0.014 0.000 1.053 281 Y CB 1.091 39.574 38.460 0.038 0.000 1.298 281 Y HN 0.913 nan 8.280 nan 0.000 0.459 282 G N 0.737 109.652 108.800 0.192 0.000 2.638 282 G HA2 0.651 4.613 3.960 0.002 0.000 0.302 282 G HA3 0.651 4.613 3.960 0.002 0.000 0.302 282 G C -2.023 173.067 174.900 0.316 0.000 1.365 282 G CA -1.040 44.131 45.100 0.117 0.000 0.987 282 G HN 0.938 nan 8.290 nan 0.000 0.495 283 E N -0.089 120.283 120.200 0.287 0.000 2.375 283 E HA 0.562 4.913 4.350 0.002 0.000 0.280 283 E C -0.114 176.595 176.600 0.181 0.000 0.972 283 E CA -1.206 55.406 56.400 0.353 0.000 0.782 283 E CB 1.096 31.031 29.700 0.392 0.000 1.229 283 E HN 0.521 nan 8.360 nan 0.000 0.439 284 R N 1.780 122.360 120.500 0.132 0.000 3.158 284 R HA -0.151 4.191 4.340 0.002 0.000 0.244 284 R C 0.152 176.472 176.300 0.032 0.000 0.900 284 R CA 0.686 56.824 56.100 0.064 0.000 0.618 284 R CB -2.188 28.135 30.300 0.039 0.000 1.061 284 R HN 1.446 nan 8.270 nan 0.000 0.471 285 A N -0.559 122.273 122.820 0.021 0.000 2.826 285 A HA -0.287 4.034 4.320 0.002 0.000 0.274 285 A C 0.326 177.796 177.584 -0.189 0.000 1.443 285 A CA 1.989 53.908 52.037 -0.196 0.000 0.833 285 A CB -0.920 17.948 19.000 -0.220 0.000 1.023 285 A HN 0.726 nan 8.150 nan 0.000 0.600 286 E N -0.953 119.202 120.200 -0.075 0.000 2.317 286 E HA 0.748 5.099 4.350 0.002 0.000 0.270 286 E C -0.860 175.698 176.600 -0.070 0.000 0.885 286 E CA -0.924 55.437 56.400 -0.065 0.000 0.760 286 E CB 1.308 30.988 29.700 -0.034 0.000 1.227 286 E HN 0.472 nan 8.360 nan 0.000 0.434 287 I N 2.747 123.262 120.570 -0.092 0.000 2.406 287 I HA 0.300 4.472 4.170 0.002 0.000 0.290 287 I C -0.689 175.285 176.117 -0.237 0.000 0.999 287 I CA -0.553 60.656 61.300 -0.151 0.000 1.124 287 I CB 2.147 40.101 38.000 -0.076 0.000 1.289 287 I HN 0.434 nan 8.210 nan 0.000 0.441 288 T N 4.710 118.974 114.554 -0.483 0.000 2.807 288 T HA 0.432 4.783 4.350 0.002 0.000 0.279 288 T C -0.700 173.765 174.700 -0.390 0.000 0.993 288 T CA -0.395 61.423 62.100 -0.470 0.000 0.970 288 T CB 1.043 69.524 68.868 -0.645 0.000 0.950 288 T HN 0.503 nan 8.240 nan 0.000 0.441 289 c N 2.871 121.360 118.600 -0.184 0.000 2.408 289 c HA 0.678 5.250 4.570 0.002 0.000 0.321 289 c C 0.569 174.624 174.090 -0.058 0.000 1.245 289 c CA -0.818 55.450 56.329 -0.103 0.000 1.523 289 c CB 0.987 43.442 42.510 -0.092 0.000 2.178 289 c HN 0.872 nan 8.230 nan 0.000 0.488 290 T N 2.623 117.166 114.554 -0.018 0.000 2.756 290 T HA 0.470 4.821 4.350 0.002 0.000 0.290 290 T C 0.175 174.861 174.700 -0.023 0.000 0.985 290 T CA -0.173 61.916 62.100 -0.017 0.000 0.955 290 T CB 0.336 69.201 68.868 -0.005 0.000 0.930 290 T HN 0.827 nan 8.240 nan 0.000 0.451 291 c N 2.249 120.827 118.600 -0.038 0.000 2.824 291 c HA 0.772 5.344 4.570 0.002 0.000 0.405 291 c C 0.341 174.425 174.090 -0.010 0.000 2.178 291 c CA -1.112 55.197 56.329 -0.033 0.000 1.755 291 c CB 0.777 43.261 42.510 -0.042 0.000 2.291 291 c HN 0.861 nan 8.230 nan 0.000 0.462 292 R N 1.109 121.619 120.500 0.017 0.000 2.532 292 R HA 0.320 4.662 4.340 0.002 0.000 0.297 292 R C -1.957 174.439 176.300 0.160 0.000 0.984 292 R CA -0.089 56.051 56.100 0.066 0.000 0.884 292 R CB 1.225 31.546 30.300 0.035 0.000 1.182 292 R HN 0.840 nan 8.270 nan 0.000 0.442 293 D N 3.345 123.872 120.400 0.212 0.000 2.411 293 D HA 0.046 4.687 4.640 0.002 0.000 0.225 293 D C 0.181 176.644 176.300 0.272 0.000 1.156 293 D CA -0.120 54.082 54.000 0.338 0.000 0.874 293 D CB 1.041 42.066 40.800 0.375 0.000 1.034 293 D HN 0.671 nan 8.370 nan 0.000 0.502 294 N N 3.390 122.257 118.700 0.278 0.000 2.457 294 N HA -0.073 4.669 4.740 0.002 0.000 0.180 294 N C 1.084 176.629 175.510 0.060 0.000 1.050 294 N CA 0.397 53.515 53.050 0.114 0.000 0.906 294 N CB 0.062 38.611 38.487 0.104 0.000 0.968 294 N HN 0.475 nan 8.380 nan 0.000 0.445 295 W N 1.197 122.340 121.300 -0.262 0.000 2.424 295 W HA -0.019 4.642 4.660 0.002 0.000 0.323 295 W C 1.616 178.098 176.519 -0.062 0.000 1.175 295 W CA 1.944 59.165 57.345 -0.206 0.000 1.312 295 W CB -0.570 28.746 29.460 -0.239 0.000 1.186 295 W HN 0.269 nan 8.180 nan 0.000 0.463 296 Q N -1.473 118.315 119.800 -0.019 0.000 2.171 296 Q HA 0.281 4.622 4.340 0.002 0.000 0.250 296 Q C 0.936 176.887 176.000 -0.082 0.000 0.791 296 Q CA 0.373 56.071 55.803 -0.175 0.000 0.950 296 Q CB 0.251 28.675 28.738 -0.522 0.000 1.151 296 Q HN 0.131 nan 8.270 nan 0.000 0.480 297 G N 0.693 109.503 108.800 0.015 0.000 2.403 297 G HA2 0.321 4.283 3.960 0.002 0.000 0.259 297 G HA3 0.321 4.283 3.960 0.002 0.000 0.259 297 G C 0.028 174.989 174.900 0.102 0.000 1.244 297 G CA -0.279 44.853 45.100 0.052 0.000 0.849 297 G HN 0.092 nan 8.290 nan 0.000 0.532 298 S N 0.900 116.661 115.700 0.103 0.000 2.511 298 S HA 0.051 4.522 4.470 0.002 0.000 0.214 298 S C 0.952 175.590 174.600 0.063 0.000 0.997 298 S CA -0.411 57.845 58.200 0.094 0.000 0.908 298 S CB -0.037 63.233 63.200 0.117 0.000 0.803 298 S HN 0.838 nan 8.310 nan 0.000 0.504 299 N N 1.707 120.458 118.700 0.085 0.000 2.489 299 N HA 0.260 5.002 4.740 0.002 0.000 0.284 299 N C -0.702 174.931 175.510 0.205 0.000 1.158 299 N CA -0.514 52.585 53.050 0.081 0.000 0.965 299 N CB 0.666 39.183 38.487 0.050 0.000 1.195 299 N HN 0.010 nan 8.380 nan 0.000 0.506 300 R N 0.372 120.966 120.500 0.156 0.000 2.349 300 R HA 0.391 4.733 4.340 0.002 0.000 0.299 300 R C -2.100 174.268 176.300 0.113 0.000 1.027 300 R CA -1.578 54.600 56.100 0.129 0.000 0.958 300 R CB 1.113 31.428 30.300 0.026 0.000 1.047 300 R HN 0.529 nan 8.270 nan 0.000 0.468 301 P HA 0.065 nan 4.420 nan 0.000 0.272 301 P C -0.658 176.542 177.300 -0.167 0.000 1.223 301 P CA -0.125 62.740 63.100 -0.391 0.000 0.784 301 P CB 0.995 32.366 31.700 -0.548 0.000 0.923 302 V N 3.522 123.345 119.914 -0.152 0.000 2.789 302 V HA 0.433 4.554 4.120 0.002 0.000 0.311 302 V C 0.246 176.300 176.094 -0.066 0.000 1.073 302 V CA -0.654 61.601 62.300 -0.074 0.000 0.921 302 V CB 2.150 33.954 31.823 -0.032 0.000 1.009 302 V HN 0.393 nan 8.190 nan 0.000 0.426 303 I N 3.790 124.332 120.570 -0.048 0.000 2.410 303 I HA 0.526 4.698 4.170 0.002 0.000 0.286 303 I C -0.313 175.794 176.117 -0.018 0.000 1.009 303 I CA -0.637 60.658 61.300 -0.009 0.000 1.111 303 I CB 1.869 39.858 38.000 -0.018 0.000 1.262 303 I HN 0.488 nan 8.210 nan 0.000 0.443 304 R N 5.950 126.458 120.500 0.013 0.000 2.346 304 R HA 0.692 5.034 4.340 0.002 0.000 0.311 304 R C -0.950 175.377 176.300 0.045 0.000 0.983 304 R CA -0.221 55.875 56.100 -0.008 0.000 0.880 304 R CB 1.229 31.525 30.300 -0.007 0.000 1.100 304 R HN 0.504 nan 8.270 nan 0.000 0.453 305 I N 1.122 121.705 120.570 0.021 0.000 2.569 305 I HA 0.283 4.455 4.170 0.002 0.000 0.296 305 I C -0.673 175.477 176.117 0.055 0.000 1.028 305 I CA -0.852 60.498 61.300 0.082 0.000 1.082 305 I CB 2.177 40.211 38.000 0.057 0.000 1.264 305 I HN 0.428 nan 8.210 nan 0.000 0.429 306 D N 7.429 127.883 120.400 0.090 0.000 2.441 306 D HA 0.276 4.917 4.640 0.002 0.000 0.231 306 D C -1.888 174.446 176.300 0.057 0.000 1.073 306 D CA -2.309 51.708 54.000 0.027 0.000 0.850 306 D CB 1.959 42.763 40.800 0.006 0.000 1.062 306 D HN 0.195 nan 8.370 nan 0.000 0.524 307 P HA -0.055 nan 4.420 nan 0.000 0.236 307 P C 1.174 178.502 177.300 0.047 0.000 1.177 307 P CA 0.185 63.349 63.100 0.107 0.000 0.773 307 P CB 0.854 32.612 31.700 0.097 0.000 0.878 308 V N 0.837 120.741 119.914 -0.017 0.000 2.374 308 V HA 0.024 4.145 4.120 0.002 0.000 0.241 308 V C 2.695 178.759 176.094 -0.051 0.000 1.034 308 V CA 1.953 64.251 62.300 -0.003 0.000 1.037 308 V CB -1.500 30.320 31.823 -0.004 0.000 0.682 308 V HN 0.055 nan 8.190 nan 0.000 0.463 309 A N -1.202 121.577 122.820 -0.067 0.000 2.208 309 A HA 0.169 4.491 4.320 0.002 0.000 0.209 309 A C 1.326 178.805 177.584 -0.175 0.000 1.161 309 A CA 0.258 52.238 52.037 -0.094 0.000 0.782 309 A CB -0.602 18.358 19.000 -0.066 0.000 0.816 309 A HN 0.521 nan 8.150 nan 0.000 0.477 310 M N 0.542 120.002 119.600 -0.234 0.000 2.253 310 M HA -0.174 4.308 4.480 0.002 0.000 0.195 310 M C 0.067 176.146 176.300 -0.370 0.000 0.512 310 M CA 0.930 55.871 55.300 -0.598 0.000 0.442 310 M CB -2.121 29.923 32.600 -0.928 0.000 1.189 310 M HN 0.646 nan 8.290 nan 0.000 0.923 311 T N -2.906 111.629 114.554 -0.032 0.000 2.838 311 T HA 0.943 5.295 4.350 0.002 0.000 0.292 311 T C -0.534 174.325 174.700 0.264 0.000 1.113 311 T CA -0.708 61.456 62.100 0.107 0.000 1.008 311 T CB 2.747 71.611 68.868 -0.007 0.000 1.259 311 T HN 0.531 nan 8.240 nan 0.000 0.520 312 H N -1.410 117.696 119.070 0.060 0.000 2.918 312 H HA 0.774 5.331 4.556 0.002 0.000 0.303 312 H C -1.720 173.621 175.328 0.022 0.000 1.380 312 H CA -0.694 55.383 56.048 0.050 0.000 1.134 312 H CB 1.481 31.288 29.762 0.075 0.000 1.842 312 H HN 0.898 nan 8.280 nan 0.000 0.533 313 T N 0.139 114.703 114.554 0.016 0.000 2.802 313 T HA 0.531 4.882 4.350 0.002 0.000 0.311 313 T C -1.476 173.244 174.700 0.034 0.000 1.405 313 T CA -0.055 62.001 62.100 -0.072 0.000 1.016 313 T CB 1.266 70.103 68.868 -0.052 0.000 1.352 313 T HN 1.041 nan 8.240 nan 0.000 0.498 314 S N 1.929 117.634 115.700 0.009 0.000 2.564 314 S HA 0.852 5.323 4.470 0.002 0.000 0.274 314 S C -0.901 173.689 174.600 -0.017 0.000 1.124 314 S CA -0.504 57.697 58.200 0.002 0.000 0.869 314 S CB 2.224 65.430 63.200 0.009 0.000 1.105 314 S HN 1.103 nan 8.310 nan 0.000 0.472 315 Q N 0.853 120.622 119.800 -0.052 0.000 2.833 315 Q HA 0.616 4.957 4.340 0.002 0.000 0.340 315 Q C -1.901 174.057 176.000 -0.070 0.000 0.800 315 Q CA -1.017 54.792 55.803 0.009 0.000 0.821 315 Q CB 0.649 29.423 28.738 0.060 0.000 1.340 315 Q HN 0.695 nan 8.270 nan 0.000 0.515 316 Y N -0.228 120.087 120.300 0.025 0.000 2.562 316 Y HA 0.545 5.097 4.550 0.002 0.000 0.343 316 Y C -0.179 175.728 175.900 0.012 0.000 1.025 316 Y CA -1.072 57.042 58.100 0.022 0.000 1.082 316 Y CB 1.845 40.320 38.460 0.026 0.000 1.264 316 Y HN 0.466 nan 8.280 nan 0.000 0.478 317 I N 1.933 122.609 120.570 0.177 0.000 2.517 317 I HA -0.106 4.065 4.170 0.002 0.000 0.285 317 I C 0.495 176.654 176.117 0.071 0.000 1.106 317 I CA 0.111 61.461 61.300 0.084 0.000 1.402 317 I CB 0.481 38.504 38.000 0.039 0.000 1.399 317 I HN 0.847 nan 8.210 nan 0.000 0.535 318 c N 3.402 122.030 118.600 0.045 0.000 2.440 318 c HA -0.110 4.461 4.570 0.002 0.000 0.278 318 c C 1.892 175.973 174.090 -0.015 0.000 1.295 318 c CA 0.270 56.612 56.329 0.022 0.000 1.738 318 c CB -0.767 41.754 42.510 0.019 0.000 1.987 318 c HN 0.880 nan 8.230 nan 0.000 0.492 319 S N 1.795 117.478 115.700 -0.029 0.000 2.561 319 S HA -0.024 4.447 4.470 0.002 0.000 0.294 319 S C -0.837 173.700 174.600 -0.105 0.000 1.294 319 S CA -0.481 57.682 58.200 -0.060 0.000 1.055 319 S CB 0.650 63.812 63.200 -0.063 0.000 0.819 319 S HN 0.388 nan 8.310 nan 0.000 0.503 320 P HA 0.028 nan 4.420 nan 0.000 0.237 320 P C 0.045 177.221 177.300 -0.208 0.000 1.178 320 P CA 0.330 63.311 63.100 -0.199 0.000 0.766 320 P CB -0.095 31.517 31.700 -0.148 0.000 0.876 321 V N 2.788 122.611 119.914 -0.152 0.000 2.341 321 V HA 0.027 4.149 4.120 0.002 0.000 0.248 321 V C 1.002 177.008 176.094 -0.148 0.000 1.107 321 V CA -0.078 62.138 62.300 -0.140 0.000 1.069 321 V CB -0.877 30.875 31.823 -0.117 0.000 1.177 321 V HN 0.005 nan 8.190 nan 0.000 0.492 322 L N 4.745 125.865 121.223 -0.171 0.000 2.410 322 L HA 0.234 4.575 4.340 0.002 0.000 0.273 322 L C 1.387 178.190 176.870 -0.112 0.000 1.152 322 L CA 0.218 54.968 54.840 -0.150 0.000 0.855 322 L CB 0.900 42.854 42.059 -0.175 0.000 1.129 322 L HN 0.731 nan 8.230 nan 0.000 0.463 323 T N -3.662 110.838 114.554 -0.090 0.000 3.084 323 T HA 0.124 4.476 4.350 0.002 0.000 0.270 323 T C 0.329 174.993 174.700 -0.060 0.000 1.008 323 T CA -0.522 61.516 62.100 -0.103 0.000 0.900 323 T CB 0.193 68.974 68.868 -0.146 0.000 1.084 323 T HN 0.436 nan 8.240 nan 0.000 0.538 324 D N 1.983 122.372 120.400 -0.018 0.000 2.478 324 D HA 0.354 4.996 4.640 0.002 0.000 0.269 324 D C -0.424 175.893 176.300 0.028 0.000 1.232 324 D CA -0.322 53.690 54.000 0.020 0.000 1.059 324 D CB 0.961 41.792 40.800 0.051 0.000 1.104 324 D HN 0.323 nan 8.370 nan 0.000 0.566 325 N N 0.058 118.792 118.700 0.057 0.000 2.521 325 N HA 0.160 4.901 4.740 0.002 0.000 0.269 325 N C -3.065 172.498 175.510 0.087 0.000 1.079 325 N CA -1.042 52.049 53.050 0.069 0.000 0.980 325 N CB 2.480 41.018 38.487 0.085 0.000 1.667 325 N HN 0.069 nan 8.380 nan 0.000 0.498 326 P HA 0.200 nan 4.420 nan 0.000 0.269 326 P C -0.896 176.436 177.300 0.054 0.000 1.215 326 P CA 0.138 63.276 63.100 0.064 0.000 0.780 326 P CB 1.022 32.759 31.700 0.061 0.000 0.898 327 R N 0.674 121.200 120.500 0.044 0.000 2.734 327 R HA 0.717 5.059 4.340 0.002 0.000 0.271 327 R C -3.082 173.244 176.300 0.043 0.000 1.021 327 R CA -2.232 53.895 56.100 0.045 0.000 0.893 327 R CB 0.028 30.342 30.300 0.023 0.000 1.244 327 R HN 0.118 nan 8.270 nan 0.000 0.464 328 P HA 0.107 nan 4.420 nan 0.000 0.275 328 P C -0.801 176.517 177.300 0.030 0.000 1.270 328 P CA -0.620 62.526 63.100 0.078 0.000 0.791 328 P CB 0.436 32.248 31.700 0.187 0.000 1.089 329 N N 0.720 119.435 118.700 0.026 0.000 2.513 329 N HA 0.077 4.818 4.740 0.002 0.000 0.274 329 N C -0.505 174.977 175.510 -0.046 0.000 1.189 329 N CA -0.080 52.964 53.050 -0.011 0.000 0.975 329 N CB 0.116 38.601 38.487 -0.003 0.000 1.157 329 N HN 0.359 nan 8.380 nan 0.000 0.465 330 D N 2.032 122.382 120.400 -0.083 0.000 2.450 330 D HA 0.091 4.733 4.640 0.002 0.000 0.247 330 D C -1.405 174.830 176.300 -0.108 0.000 1.162 330 D CA -0.309 53.608 54.000 -0.139 0.000 0.879 330 D CB 0.515 41.244 40.800 -0.119 0.000 1.163 330 D HN 0.343 nan 8.370 nan 0.000 0.472 331 P HA 0.190 nan 4.420 nan 0.000 0.312 331 P C 0.241 177.501 177.300 -0.067 0.000 1.308 331 P CA -0.359 62.706 63.100 -0.058 0.000 0.743 331 P CB 0.770 32.469 31.700 -0.002 0.000 1.364 332 T N -2.075 112.461 114.554 -0.029 0.000 3.044 332 T HA 0.227 4.578 4.350 0.002 0.000 0.250 332 T C 0.736 175.417 174.700 -0.032 0.000 1.081 332 T CA 0.131 62.212 62.100 -0.032 0.000 1.040 332 T CB -0.030 68.828 68.868 -0.016 0.000 0.962 332 T HN 0.223 nan 8.240 nan 0.000 0.506 336 K N -0.748 119.676 120.400 0.040 0.000 2.324 336 K HA 0.520 4.841 4.320 0.002 0.000 0.253 336 K C -0.092 176.517 176.600 0.015 0.000 0.932 336 K CA -0.859 55.439 56.287 0.019 0.000 0.799 336 K CB 2.191 34.687 32.500 -0.006 0.000 1.154 336 K HN 0.411 nan 8.250 nan 0.000 0.425 337 c N 1.412 120.030 118.600 0.030 0.000 2.551 337 c HA 0.062 4.633 4.570 0.002 0.000 0.277 337 c C 0.812 174.979 174.090 0.129 0.000 1.349 337 c CA 0.046 56.418 56.329 0.073 0.000 1.750 337 c CB -0.881 41.660 42.510 0.052 0.000 2.058 337 c HN 0.895 nan 8.230 nan 0.000 0.518 338 N N -0.103 118.647 118.700 0.084 0.000 2.240 338 N HA 0.175 4.917 4.740 0.002 0.000 0.240 338 N C -1.131 174.412 175.510 0.055 0.000 1.277 338 N CA 0.072 53.209 53.050 0.145 0.000 0.873 338 N CB 0.596 39.139 38.487 0.094 0.000 1.222 338 N HN 0.377 nan 8.380 nan 0.000 0.507 339 D N 0.259 120.544 120.400 -0.192 0.000 2.753 339 D HA 0.206 4.847 4.640 0.002 0.000 0.224 339 D C -2.850 173.003 176.300 -0.746 0.000 1.213 339 D CA -1.436 52.351 54.000 -0.355 0.000 0.833 339 D CB 3.213 43.895 40.800 -0.197 0.000 1.607 339 D HN -0.146 nan 8.370 nan 0.000 0.463 340 P HA -0.002 nan 4.420 nan 0.000 0.268 340 P C -0.859 176.249 177.300 -0.320 0.000 1.205 340 P CA -0.037 62.665 63.100 -0.663 0.000 0.771 340 P CB 0.428 31.902 31.700 -0.377 0.000 0.858 341 Y N 5.741 125.867 120.300 -0.290 0.000 2.365 341 Y HA 0.286 4.837 4.550 0.002 0.000 0.340 341 Y C -1.930 173.883 175.900 -0.146 0.000 1.016 341 Y CA -2.170 55.821 58.100 -0.182 0.000 1.196 341 Y CB 0.698 39.083 38.460 -0.127 0.000 1.167 341 Y HN 0.315 nan 8.280 nan 0.000 0.509 342 P HA 0.398 nan 4.420 nan 0.000 0.276 342 P C -0.085 177.090 177.300 -0.207 0.000 1.252 342 P CA 0.633 63.549 63.100 -0.306 0.000 0.802 342 P CB 2.099 33.598 31.700 -0.336 0.000 1.035 343 G N 0.566 109.309 108.800 -0.096 0.000 4.142 343 G HA2 -0.102 3.860 3.960 0.002 0.000 0.131 343 G HA3 -0.102 3.860 3.960 0.002 0.000 0.131 343 G C -0.306 174.594 174.900 0.001 0.000 2.153 343 G CA -0.225 44.864 45.100 -0.019 0.000 0.993 343 G HN 0.777 nan 8.290 nan 0.000 0.294 344 N N 1.435 120.148 118.700 0.023 0.000 2.405 344 N HA 0.482 5.224 4.740 0.002 0.000 0.299 344 N C -1.510 174.017 175.510 0.029 0.000 1.075 344 N CA -0.426 52.642 53.050 0.030 0.000 0.884 344 N CB 1.468 39.983 38.487 0.046 0.000 1.194 344 N HN 0.270 nan 8.380 nan 0.000 0.491 345 N N 1.200 119.923 118.700 0.039 0.000 2.292 345 N HA 0.269 5.010 4.740 0.002 0.000 0.303 345 N C -0.862 174.697 175.510 0.083 0.000 1.140 345 N CA -0.380 52.708 53.050 0.064 0.000 0.788 345 N CB 0.834 39.364 38.487 0.071 0.000 1.361 345 N HN 0.694 nan 8.380 nan 0.000 0.489 346 N N 0.116 118.886 118.700 0.117 0.000 2.714 346 N HA -0.242 4.499 4.740 0.002 0.000 0.253 346 N C -1.139 174.411 175.510 0.067 0.000 1.024 346 N CA 0.542 53.643 53.050 0.086 0.000 0.726 346 N CB -0.703 37.825 38.487 0.068 0.000 0.908 346 N HN 0.542 nan 8.380 nan 0.000 0.542 347 N N -1.115 117.632 118.700 0.078 0.000 3.355 347 N HA 0.782 5.523 4.740 0.002 0.000 0.238 347 N C -0.586 174.982 175.510 0.096 0.000 1.466 347 N CA 0.392 53.492 53.050 0.082 0.000 0.882 347 N CB 1.607 40.138 38.487 0.074 0.000 1.406 347 N HN 0.301 nan 8.380 nan 0.000 0.500 348 G N -0.878 107.986 108.800 0.107 0.000 2.323 348 G HA2 0.476 4.437 3.960 0.002 0.000 0.291 348 G HA3 0.476 4.437 3.960 0.002 0.000 0.291 348 G C -2.069 172.909 174.900 0.130 0.000 1.278 348 G CA 0.147 45.312 45.100 0.108 0.000 0.860 348 G HN 0.901 nan 8.290 nan 0.000 0.504 349 V N -0.148 119.823 119.914 0.095 0.000 3.000 349 V HA 0.687 4.809 4.120 0.002 0.000 0.300 349 V C -0.490 175.545 176.094 -0.099 0.000 1.251 349 V CA -0.788 61.565 62.300 0.089 0.000 0.972 349 V CB 1.930 33.861 31.823 0.179 0.000 1.065 349 V HN 1.073 nan 8.190 nan 0.000 0.431 350 K N 3.537 123.658 120.400 -0.465 0.000 2.350 350 K HA 0.665 4.987 4.320 0.002 0.000 0.279 350 K C -0.004 176.491 176.600 -0.175 0.000 1.027 350 K CA 0.728 56.749 56.287 -0.443 0.000 0.969 350 K CB 1.017 32.996 32.500 -0.868 0.000 0.954 350 K HN 1.028 nan 8.250 nan 0.000 0.474 351 G N 2.333 111.101 108.800 -0.053 0.000 2.749 351 G HA2 0.658 4.619 3.960 0.002 0.000 0.300 351 G HA3 0.658 4.619 3.960 0.002 0.000 0.300 351 G C -1.597 173.373 174.900 0.117 0.000 1.352 351 G CA -0.838 44.301 45.100 0.066 0.000 0.789 351 G HN 0.647 nan 8.290 nan 0.000 0.509 352 F N -1.359 118.539 119.950 -0.087 0.000 2.923 352 F HA 0.896 5.424 4.527 0.002 0.000 0.323 352 F C -0.454 175.285 175.800 -0.101 0.000 1.189 352 F CA -1.005 56.929 58.000 -0.109 0.000 0.930 352 F CB 1.590 40.499 39.000 -0.152 0.000 1.414 352 F HN 1.194 nan 8.300 nan 0.000 0.496 353 S N -0.666 114.818 115.700 -0.360 0.000 2.565 353 S HA 0.604 5.076 4.470 0.002 0.000 0.274 353 S C -2.415 172.109 174.600 -0.127 0.000 1.144 353 S CA -0.781 57.213 58.200 -0.343 0.000 0.849 353 S CB 1.183 64.280 63.200 -0.172 0.000 1.103 353 S HN 0.801 nan 8.310 nan 0.000 0.455 354 Y N 1.087 121.446 120.300 0.098 0.000 2.334 354 Y HA 0.573 5.124 4.550 0.002 0.000 0.336 354 Y C -0.394 175.598 175.900 0.152 0.000 0.960 354 Y CA -0.693 57.423 58.100 0.028 0.000 1.164 354 Y CB 1.506 39.979 38.460 0.021 0.000 1.155 354 Y HN 0.600 nan 8.280 nan 0.000 0.478 355 L N 4.427 125.856 121.223 0.342 0.000 2.277 355 L HA 0.380 4.722 4.340 0.002 0.000 0.284 355 L C -0.555 176.475 176.870 0.267 0.000 1.028 355 L CA -0.242 54.754 54.840 0.261 0.000 0.835 355 L CB 0.926 43.104 42.059 0.198 0.000 1.215 355 L HN 0.552 nan 8.230 nan 0.000 0.425 356 D N 2.794 123.321 120.400 0.210 0.000 2.968 356 D HA 0.388 5.029 4.640 0.002 0.000 0.301 356 D C 0.722 177.093 176.300 0.118 0.000 1.226 356 D CA 0.629 54.734 54.000 0.175 0.000 0.746 356 D CB 0.700 41.615 40.800 0.192 0.000 1.278 356 D HN 0.632 nan 8.370 nan 0.000 0.544 357 G N 0.216 109.071 108.800 0.091 0.000 2.591 357 G HA2 -0.373 3.588 3.960 0.002 0.000 0.298 357 G HA3 -0.373 3.588 3.960 0.002 0.000 0.298 357 G C 1.387 176.315 174.900 0.046 0.000 1.195 357 G CA 1.270 46.406 45.100 0.059 0.000 0.989 357 G HN 0.973 nan 8.290 nan 0.000 0.551 358 V N -1.300 118.636 119.914 0.036 0.000 2.809 358 V HA 0.160 4.281 4.120 0.002 0.000 0.256 358 V C 1.614 177.724 176.094 0.027 0.000 1.080 358 V CA 2.560 64.870 62.300 0.017 0.000 1.102 358 V CB -0.424 31.408 31.823 0.015 0.000 0.705 358 V HN 0.709 nan 8.190 nan 0.000 0.475 359 N N 1.275 120.020 118.700 0.076 0.000 2.802 359 N HA 0.120 4.862 4.740 0.002 0.000 0.288 359 N C -0.322 175.326 175.510 0.229 0.000 1.268 359 N CA 0.143 53.279 53.050 0.145 0.000 1.035 359 N CB -0.622 37.938 38.487 0.121 0.000 1.353 359 N HN 0.555 nan 8.380 nan 0.000 0.522 360 T N 0.460 115.104 114.554 0.150 0.000 2.758 360 T HA 0.345 4.697 4.350 0.002 0.000 0.285 360 T C -0.920 173.880 174.700 0.166 0.000 0.981 360 T CA -0.263 61.951 62.100 0.190 0.000 0.965 360 T CB 0.487 69.409 68.868 0.089 0.000 0.927 360 T HN 0.184 nan 8.240 nan 0.000 0.448 361 W N 3.178 124.566 121.300 0.146 0.000 2.785 361 W HA 0.655 5.316 4.660 0.002 0.000 0.333 361 W C -0.892 175.625 176.519 -0.003 0.000 1.062 361 W CA -0.867 56.560 57.345 0.136 0.000 1.233 361 W CB 1.187 30.850 29.460 0.339 0.000 1.413 361 W HN 0.352 nan 8.180 nan 0.000 0.489 362 L N 2.892 124.180 121.223 0.108 0.000 2.334 362 L HA 0.916 5.257 4.340 0.002 0.000 0.273 362 L C 0.578 177.267 176.870 -0.302 0.000 1.013 362 L CA -1.101 53.641 54.840 -0.164 0.000 0.816 362 L CB 1.415 43.382 42.059 -0.153 0.000 1.278 362 L HN 0.561 nan 8.230 nan 0.000 0.431 363 G N 1.577 110.015 108.800 -0.603 0.000 2.416 363 G HA2 0.819 4.781 3.960 0.002 0.000 0.329 363 G HA3 0.819 4.781 3.960 0.002 0.000 0.329 363 G C -1.039 173.509 174.900 -0.588 0.000 1.173 363 G CA -0.538 44.193 45.100 -0.616 0.000 0.929 363 G HN 0.750 nan 8.290 nan 0.000 0.475 364 R N -0.664 119.314 120.500 -0.869 0.000 2.663 364 R HA 0.636 4.977 4.340 0.002 0.000 0.267 364 R C -0.133 175.731 176.300 -0.728 0.000 1.038 364 R CA -0.907 54.833 56.100 -0.601 0.000 0.886 364 R CB 0.360 30.467 30.300 -0.321 0.000 1.249 364 R HN 0.623 nan 8.270 nan 0.000 0.463 365 T N -0.899 113.486 114.554 -0.281 0.000 2.856 365 T HA 0.234 4.586 4.350 0.002 0.000 0.306 365 T C 1.260 175.887 174.700 -0.123 0.000 1.062 365 T CA -0.556 61.491 62.100 -0.088 0.000 1.083 365 T CB 0.501 69.415 68.868 0.076 0.000 0.984 365 T HN 0.566 nan 8.240 nan 0.000 0.542 366 I N 0.626 121.157 120.570 -0.065 0.000 2.277 366 I HA -0.025 4.146 4.170 0.002 0.000 0.243 366 I C 1.949 178.043 176.117 -0.038 0.000 1.094 366 I CA 0.556 61.820 61.300 -0.059 0.000 1.393 366 I CB -0.261 37.718 38.000 -0.036 0.000 1.078 366 I HN 0.691 nan 8.210 nan 0.000 0.417 367 S N 1.350 117.040 115.700 -0.016 0.000 2.531 367 S HA 0.115 4.587 4.470 0.002 0.000 0.279 367 S C 1.104 175.711 174.600 0.011 0.000 1.305 367 S CA -0.473 57.726 58.200 -0.002 0.000 1.058 367 S CB 0.616 63.824 63.200 0.012 0.000 0.899 367 S HN 0.322 nan 8.310 nan 0.000 0.493 368 I N 2.936 123.510 120.570 0.008 0.000 3.226 368 I HA 0.280 4.451 4.170 0.002 0.000 0.277 368 I C 1.728 177.866 176.117 0.035 0.000 1.243 368 I CA 0.783 62.091 61.300 0.014 0.000 1.459 368 I CB -0.290 37.713 38.000 0.005 0.000 1.093 368 I HN 0.574 nan 8.210 nan 0.000 0.453 369 A N 0.961 123.806 122.820 0.042 0.000 1.956 369 A HA 0.291 4.612 4.320 0.002 0.000 0.212 369 A C 1.392 179.028 177.584 0.086 0.000 1.188 369 A CA 0.889 52.960 52.037 0.057 0.000 0.675 369 A CB -0.324 18.706 19.000 0.050 0.000 0.845 369 A HN 0.586 nan 8.150 nan 0.000 0.455 370 S N -1.591 114.176 115.700 0.111 0.000 2.732 370 S HA 0.591 5.062 4.470 0.002 0.000 0.293 370 S C -0.604 174.117 174.600 0.202 0.000 1.159 370 S CA -0.862 57.442 58.200 0.174 0.000 0.847 370 S CB 0.861 64.216 63.200 0.258 0.000 1.169 370 S HN 0.234 nan 8.310 nan 0.000 0.501 371 R N 1.337 122.001 120.500 0.275 0.000 3.268 371 R HA 0.425 4.767 4.340 0.002 0.000 0.217 371 R C -0.343 176.186 176.300 0.381 0.000 1.568 371 R CA -0.030 56.248 56.100 0.298 0.000 1.322 371 R CB 0.023 30.493 30.300 0.284 0.000 1.280 371 R HN 0.592 nan 8.270 nan 0.000 0.667 372 S N 0.978 116.807 115.700 0.215 0.000 2.575 372 S HA 0.654 5.125 4.470 0.002 0.000 0.278 372 S C -0.139 174.476 174.600 0.025 0.000 1.139 372 S CA 0.128 58.354 58.200 0.043 0.000 0.954 372 S CB 1.557 64.661 63.200 -0.159 0.000 1.054 372 S HN 0.816 nan 8.310 nan 0.000 0.483 373 G N 2.438 111.250 108.800 0.019 0.000 2.819 373 G HA2 -0.006 3.955 3.960 0.002 0.000 0.682 373 G HA3 -0.006 3.955 3.960 0.002 0.000 0.682 373 G C -1.260 173.756 174.900 0.193 0.000 1.481 373 G CA -0.051 45.086 45.100 0.062 0.000 0.904 373 G HN 1.640 nan 8.290 nan 0.000 0.563 374 Y N 0.431 120.762 120.300 0.051 0.000 2.474 374 Y HA 0.533 5.084 4.550 0.002 0.000 0.326 374 Y C -0.393 175.545 175.900 0.062 0.000 1.160 374 Y CA -0.085 58.051 58.100 0.061 0.000 1.056 374 Y CB 1.499 40.020 38.460 0.102 0.000 1.330 374 Y HN 1.112 nan 8.280 nan 0.000 0.447 375 E N 4.953 124.978 120.200 -0.292 0.000 2.408 375 E HA 0.634 4.986 4.350 0.002 0.000 0.275 375 E C -1.742 174.733 176.600 -0.208 0.000 0.935 375 E CA -1.313 55.028 56.400 -0.098 0.000 0.775 375 E CB 2.495 32.157 29.700 -0.062 0.000 1.277 375 E HN 0.349 nan 8.360 nan 0.000 0.455 376 M N 2.001 121.607 119.600 0.010 0.000 2.383 376 M HA 0.505 4.986 4.480 0.002 0.000 0.325 376 M C -1.074 175.419 176.300 0.322 0.000 1.092 376 M CA -0.718 54.638 55.300 0.092 0.000 0.961 376 M CB 1.199 33.831 32.600 0.053 0.000 1.672 376 M HN 0.617 nan 8.290 nan 0.000 0.438 377 L N 2.109 123.487 121.223 0.260 0.000 2.436 377 L HA 0.496 4.837 4.340 0.002 0.000 0.268 377 L C -0.125 176.613 176.870 -0.221 0.000 0.974 377 L CA -0.667 54.191 54.840 0.030 0.000 0.826 377 L CB 2.566 44.588 42.059 -0.062 0.000 1.291 377 L HN 0.628 nan 8.230 nan 0.000 0.406 378 K N 2.972 122.903 120.400 -0.782 0.000 2.285 378 K HA 0.477 4.798 4.320 0.002 0.000 0.286 378 K C -1.255 175.057 176.600 -0.480 0.000 1.072 378 K CA -0.333 55.283 56.287 -1.118 0.000 0.913 378 K CB 0.909 32.486 32.500 -1.538 0.000 1.067 378 K HN 0.387 nan 8.250 nan 0.000 0.479 379 V N 7.588 127.317 119.914 -0.307 0.000 2.327 379 V HA 0.234 4.355 4.120 0.002 0.000 0.272 379 V C -2.332 173.687 176.094 -0.125 0.000 1.019 379 V CA -2.083 60.112 62.300 -0.176 0.000 0.814 379 V CB 1.062 32.812 31.823 -0.123 0.000 1.040 379 V HN 0.808 nan 8.190 nan 0.000 0.440 380 P HA 0.089 nan 4.420 nan 0.000 0.264 380 P C 0.514 177.793 177.300 -0.034 0.000 1.183 380 P CA 0.488 63.548 63.100 -0.066 0.000 0.763 380 P CB 0.190 31.855 31.700 -0.059 0.000 0.807 381 N N 1.291 119.987 118.700 -0.007 0.000 2.721 381 N HA -0.264 4.477 4.740 0.002 0.000 0.249 381 N C 1.011 176.521 175.510 0.001 0.000 1.072 381 N CA 0.935 53.989 53.050 0.006 0.000 0.710 381 N CB -1.249 37.240 38.487 0.003 0.000 0.993 381 N HN 0.510 nan 8.380 nan 0.000 0.547 382 A N 0.214 123.032 122.820 -0.004 0.000 1.948 382 A HA -0.158 4.163 4.320 0.002 0.000 0.220 382 A C 2.272 179.859 177.584 0.005 0.000 1.177 382 A CA 1.625 53.655 52.037 -0.012 0.000 0.636 382 A CB -0.219 18.769 19.000 -0.020 0.000 0.815 382 A HN 0.333 nan 8.150 nan 0.000 0.449 383 L N 0.193 121.430 121.223 0.024 0.000 2.083 383 L HA -0.122 4.220 4.340 0.002 0.000 0.209 383 L C 2.431 179.320 176.870 0.032 0.000 1.083 383 L CA 2.951 57.812 54.840 0.034 0.000 0.752 383 L CB -0.510 41.577 42.059 0.046 0.000 0.899 383 L HN 0.572 nan 8.230 nan 0.000 0.433 384 T N -5.527 109.041 114.554 0.024 0.000 2.969 384 T HA 0.115 4.466 4.350 0.002 0.000 0.250 384 T C 0.675 175.382 174.700 0.012 0.000 1.021 384 T CA -0.078 62.035 62.100 0.021 0.000 1.003 384 T CB -0.217 68.663 68.868 0.021 0.000 1.040 384 T HN 0.199 nan 8.240 nan 0.000 0.492 385 D N 3.425 123.827 120.400 0.004 0.000 2.380 385 D HA 0.134 4.775 4.640 0.002 0.000 0.230 385 D C 0.274 176.567 176.300 -0.011 0.000 1.154 385 D CA -0.361 53.636 54.000 -0.005 0.000 0.859 385 D CB 0.994 41.787 40.800 -0.010 0.000 1.045 385 D HN 0.331 nan 8.370 nan 0.000 0.495 386 D N 2.658 123.053 120.400 -0.008 0.000 2.371 386 D HA -0.095 4.546 4.640 0.002 0.000 0.234 386 D C 0.432 176.718 176.300 -0.024 0.000 1.049 386 D CA 0.490 54.483 54.000 -0.013 0.000 0.907 386 D CB 0.112 40.911 40.800 -0.002 0.000 0.891 386 D HN 0.348 nan 8.370 nan 0.000 0.531 387 K N -0.157 120.228 120.400 -0.026 0.000 2.520 387 K HA 0.085 4.406 4.320 0.002 0.000 0.206 387 K C -0.060 176.517 176.600 -0.039 0.000 1.122 387 K CA -0.181 56.087 56.287 -0.032 0.000 1.045 387 K CB 1.053 33.539 32.500 -0.023 0.000 0.932 387 K HN 0.097 nan 8.250 nan 0.000 0.571 388 S N 1.791 117.466 115.700 -0.042 0.000 2.537 388 S HA 0.187 4.659 4.470 0.002 0.000 0.286 388 S C 0.018 174.579 174.600 -0.064 0.000 1.299 388 S CA -0.212 57.958 58.200 -0.049 0.000 1.067 388 S CB 0.886 64.059 63.200 -0.046 0.000 0.864 388 S HN -0.042 nan 8.310 nan 0.000 0.494 389 K N 1.992 122.352 120.400 -0.067 0.000 2.400 389 K HA 0.596 4.918 4.320 0.002 0.000 0.246 389 K C -3.061 173.486 176.600 -0.089 0.000 0.995 389 K CA -2.446 53.796 56.287 -0.075 0.000 0.840 389 K CB 0.920 33.383 32.500 -0.062 0.000 1.293 389 K HN 0.293 nan 8.250 nan 0.000 0.445 390 P HA 0.082 nan 4.420 nan 0.000 0.268 390 P C 0.386 177.618 177.300 -0.113 0.000 1.205 390 P CA 0.184 63.212 63.100 -0.121 0.000 0.771 390 P CB 0.522 32.161 31.700 -0.101 0.000 0.858 391 T N -1.374 113.089 114.554 -0.152 0.000 2.985 391 T HA 0.204 4.556 4.350 0.002 0.000 0.254 391 T C 0.371 175.010 174.700 -0.103 0.000 1.021 391 T CA 0.074 62.106 62.100 -0.113 0.000 0.957 391 T CB 0.283 69.086 68.868 -0.110 0.000 1.047 391 T HN 0.453 nan 8.240 nan 0.000 0.511 395 Q N -0.141 119.919 119.800 0.432 0.000 2.280 395 Q HA 0.534 4.875 4.340 0.002 0.000 0.259 395 Q C -1.060 175.120 176.000 0.301 0.000 0.964 395 Q CA -0.517 55.524 55.803 0.397 0.000 0.844 395 Q CB 1.837 30.890 28.738 0.525 0.000 1.334 395 Q HN 0.565 nan 8.270 nan 0.000 0.423 396 T N 5.096 119.801 114.554 0.252 0.000 2.832 396 T HA 0.252 4.604 4.350 0.002 0.000 0.296 396 T C 0.926 175.796 174.700 0.283 0.000 0.968 396 T CA -0.302 61.927 62.100 0.214 0.000 1.107 396 T CB 0.478 69.442 68.868 0.161 0.000 0.916 396 T HN 0.493 nan 8.240 nan 0.000 0.517 397 I N 2.477 123.234 120.570 0.311 0.000 2.899 397 I HA 0.189 4.360 4.170 0.002 0.000 0.257 397 I C 0.586 176.909 176.117 0.344 0.000 1.115 397 I CA 0.698 62.243 61.300 0.410 0.000 1.451 397 I CB -0.254 38.042 38.000 0.493 0.000 1.251 397 I HN 0.290 nan 8.210 nan 0.000 0.456 398 V N 2.896 122.977 119.914 0.278 0.000 2.656 398 V HA 0.404 4.526 4.120 0.002 0.000 0.307 398 V C 0.076 176.236 176.094 0.109 0.000 1.051 398 V CA -0.758 61.653 62.300 0.185 0.000 0.893 398 V CB 2.737 34.687 31.823 0.211 0.000 0.999 398 V HN 0.044 nan 8.190 nan 0.000 0.426 399 L N 2.630 123.874 121.223 0.035 0.000 2.452 399 L HA 0.282 4.623 4.340 0.002 0.000 0.267 399 L C 1.705 178.547 176.870 -0.046 0.000 1.188 399 L CA 0.056 54.894 54.840 -0.005 0.000 0.821 399 L CB 0.236 42.275 42.059 -0.033 0.000 1.102 399 L HN 0.774 nan 8.230 nan 0.000 0.470 400 N N -0.031 118.635 118.700 -0.058 0.000 2.609 400 N HA -0.124 4.617 4.740 0.002 0.000 0.190 400 N C 1.063 176.453 175.510 -0.200 0.000 1.157 400 N CA 1.060 54.047 53.050 -0.104 0.000 0.918 400 N CB 0.316 38.757 38.487 -0.076 0.000 0.978 400 N HN 0.802 nan 8.380 nan 0.000 0.448 401 T N -3.082 111.354 114.554 -0.196 0.000 3.081 401 T HA 0.114 4.465 4.350 0.002 0.000 0.255 401 T C 0.186 174.640 174.700 -0.410 0.000 1.113 401 T CA 0.084 62.025 62.100 -0.264 0.000 1.082 401 T CB 0.284 69.057 68.868 -0.159 0.000 0.939 401 T HN -0.012 nan 8.240 nan 0.000 0.506 402 D N 0.504 120.695 120.400 -0.348 0.000 2.198 402 D HA 0.316 4.958 4.640 0.002 0.000 0.247 402 D C -0.712 175.348 176.300 -0.399 0.000 1.010 402 D CA -0.643 53.146 54.000 -0.352 0.000 0.880 402 D CB 1.177 41.913 40.800 -0.106 0.000 1.209 402 D HN 0.347 nan 8.370 nan 0.000 0.451 403 W N 1.094 122.425 121.300 0.052 0.000 2.150 403 W HA 0.237 4.898 4.660 0.002 0.000 0.341 403 W C 1.362 177.935 176.519 0.090 0.000 1.276 403 W CA -0.225 57.157 57.345 0.062 0.000 1.238 403 W CB 0.599 30.082 29.460 0.038 0.000 1.128 403 W HN 0.309 nan 8.180 nan 0.000 0.581 404 S N 0.908 116.837 115.700 0.382 0.000 3.848 404 S HA 0.977 5.449 4.470 0.002 0.000 0.266 404 S C 0.101 174.865 174.600 0.272 0.000 1.050 404 S CA -0.182 58.187 58.200 0.282 0.000 1.322 404 S CB 1.435 64.814 63.200 0.299 0.000 1.264 404 S HN 1.108 nan 8.310 nan 0.000 0.751 405 G N -0.596 108.363 108.800 0.266 0.000 2.491 405 G HA2 0.301 4.262 3.960 0.002 0.000 0.183 405 G HA3 0.301 4.262 3.960 0.002 0.000 0.183 405 G C -1.699 173.435 174.900 0.390 0.000 1.221 405 G CA -0.703 44.569 45.100 0.287 0.000 0.996 405 G HN 0.591 nan 8.290 nan 0.000 0.474 406 Y N 1.606 121.991 120.300 0.143 0.000 2.652 406 Y HA 0.469 5.021 4.550 0.002 0.000 0.344 406 Y C 1.277 177.206 175.900 0.048 0.000 1.254 406 Y CA -0.183 58.003 58.100 0.143 0.000 1.480 406 Y CB 0.818 39.402 38.460 0.207 0.000 1.345 406 Y HN 0.878 nan 8.280 nan 0.000 0.617 407 S N 0.135 115.840 115.700 0.008 0.000 2.541 407 S HA 0.922 5.394 4.470 0.002 0.000 0.271 407 S C -0.535 173.767 174.600 -0.497 0.000 1.133 407 S CA -0.335 57.633 58.200 -0.388 0.000 0.876 407 S CB 2.115 65.203 63.200 -0.187 0.000 1.105 407 S HN 1.047 nan 8.310 nan 0.000 0.470 408 G N 0.659 108.729 108.800 -1.217 0.000 2.649 408 G HA2 0.685 4.647 3.960 0.002 0.000 0.290 408 G HA3 0.685 4.647 3.960 0.002 0.000 0.290 408 G C -0.909 173.637 174.900 -0.590 0.000 1.426 408 G CA -0.347 44.409 45.100 -0.573 0.000 0.794 408 G HN 1.406 nan 8.290 nan 0.000 0.483 409 S N -1.074 114.507 115.700 -0.199 0.000 2.651 409 S HA 0.917 5.388 4.470 0.002 0.000 0.291 409 S C -0.604 174.155 174.600 0.265 0.000 1.141 409 S CA -0.567 57.578 58.200 -0.092 0.000 1.027 409 S CB 1.490 64.620 63.200 -0.117 0.000 1.043 409 S HN 1.851 nan 8.310 nan 0.000 0.530 410 F N -1.846 118.178 119.950 0.122 0.000 2.807 410 F HA 0.791 5.319 4.527 0.002 0.000 0.316 410 F C -1.665 174.191 175.800 0.093 0.000 1.162 410 F CA -1.315 56.756 58.000 0.119 0.000 0.910 410 F CB 1.150 40.225 39.000 0.124 0.000 1.314 410 F HN 0.633 nan 8.300 nan 0.000 0.454 411 M N 1.785 121.394 119.600 0.014 0.000 2.534 411 M HA 0.253 4.734 4.480 0.002 0.000 0.280 411 M C -1.294 175.037 176.300 0.051 0.000 1.217 411 M CA -0.628 54.568 55.300 -0.174 0.000 0.893 411 M CB 2.252 34.751 32.600 -0.169 0.000 1.730 411 M HN 0.882 nan 8.290 nan 0.000 0.483 412 D N 1.049 121.467 120.400 0.030 0.000 2.261 412 D HA 0.846 5.487 4.640 0.002 0.000 0.289 412 D C -0.688 175.600 176.300 -0.019 0.000 1.162 412 D CA 0.641 54.741 54.000 0.167 0.000 1.089 412 D CB 0.910 41.834 40.800 0.207 0.000 1.162 412 D HN 0.927 nan 8.370 nan 0.000 0.521 413 A N -0.888 122.063 122.820 0.219 0.000 2.425 413 A HA 0.207 4.528 4.320 0.002 0.000 0.681 413 A C -0.706 176.957 177.584 0.131 0.000 0.148 413 A CA -0.385 51.750 52.037 0.164 0.000 0.065 413 A CB -1.176 17.904 19.000 0.134 0.000 3.941 413 A HN 0.357 nan 8.150 nan 0.000 0.545 414 E N -0.086 120.176 120.200 0.103 0.000 2.409 414 E HA 0.598 4.949 4.350 0.002 0.000 0.257 414 E C 0.765 177.400 176.600 0.058 0.000 1.150 414 E CA 1.299 57.745 56.400 0.075 0.000 0.942 414 E CB 0.716 30.451 29.700 0.059 0.000 0.979 414 E HN 2.361 nan 8.360 nan 0.000 0.447 415 G N 0.555 109.376 108.800 0.036 0.000 2.334 415 G HA2 -0.076 3.886 3.960 0.002 0.000 0.566 415 G HA3 -0.076 3.886 3.960 0.002 0.000 0.566 415 G C -0.013 174.879 174.900 -0.013 0.000 1.413 415 G CA -0.370 44.738 45.100 0.014 0.000 0.993 415 G HN 0.415 nan 8.290 nan 0.000 0.642 416 E N -1.143 119.036 120.200 -0.036 0.000 2.318 416 E HA 0.126 4.477 4.350 0.002 0.000 0.193 416 E C 1.040 177.570 176.600 -0.117 0.000 0.998 416 E CA 1.479 57.840 56.400 -0.064 0.000 0.859 416 E CB 0.022 29.692 29.700 -0.049 0.000 0.812 416 E HN 0.936 nan 8.360 nan 0.000 0.492 417 c N -1.177 117.355 118.600 -0.112 0.000 3.213 417 c HA 0.647 5.219 4.570 0.002 0.000 0.319 417 c C -0.634 173.406 174.090 -0.084 0.000 1.386 417 c CA -1.370 54.858 56.329 -0.168 0.000 1.494 417 c CB 0.118 42.565 42.510 -0.105 0.000 1.905 417 c HN 0.050 nan 8.230 nan 0.000 0.456 418 Y N 0.746 121.017 120.300 -0.048 0.000 2.327 418 Y HA 0.555 5.106 4.550 0.002 0.000 0.336 418 Y C 0.882 176.710 175.900 -0.119 0.000 1.035 418 Y CA -0.438 57.622 58.100 -0.065 0.000 1.165 418 Y CB 0.526 38.967 38.460 -0.031 0.000 1.181 418 Y HN 0.699 nan 8.280 nan 0.000 0.494 419 R N 2.714 123.230 120.500 0.027 0.000 2.210 419 R HA 0.601 4.942 4.340 0.002 0.000 0.338 419 R C -0.319 175.832 176.300 -0.249 0.000 1.062 419 R CA -0.493 55.529 56.100 -0.129 0.000 0.902 419 R CB 0.244 30.481 30.300 -0.105 0.000 1.050 419 R HN 0.834 nan 8.270 nan 0.000 0.461 420 A N 4.072 126.656 122.820 -0.394 0.000 2.511 420 A HA 0.280 4.602 4.320 0.002 0.000 0.242 420 A C -0.362 176.985 177.584 -0.395 0.000 1.069 420 A CA -0.246 51.413 52.037 -0.629 0.000 0.763 420 A CB 0.143 18.406 19.000 -1.228 0.000 1.001 420 A HN 0.889 nan 8.150 nan 0.000 0.498 421 c N 0.358 118.711 118.600 -0.412 0.000 3.213 421 c HA 0.948 5.519 4.570 0.002 0.000 0.319 421 c C -0.727 173.145 174.090 -0.364 0.000 1.386 421 c CA -0.465 55.536 56.329 -0.547 0.000 1.494 421 c CB 1.217 42.870 42.510 -1.429 0.000 1.905 421 c HN 1.113 nan 8.230 nan 0.000 0.456 422 F N -0.396 119.267 119.950 -0.478 0.000 2.770 422 F HA 0.725 5.253 4.527 0.002 0.000 0.313 422 F C -1.405 174.339 175.800 -0.093 0.000 1.154 422 F CA -1.206 56.504 58.000 -0.484 0.000 0.923 422 F CB 0.660 38.990 39.000 -1.115 0.000 1.301 422 F HN 0.743 nan 8.300 nan 0.000 0.449 423 Y N 0.053 120.354 120.300 0.001 0.000 2.602 423 Y HA 0.920 5.471 4.550 0.002 0.000 0.342 423 Y C -1.903 174.000 175.900 0.005 0.000 1.029 423 Y CA -1.949 56.108 58.100 -0.072 0.000 1.080 423 Y CB 1.774 40.185 38.460 -0.081 0.000 1.284 423 Y HN 0.605 nan 8.280 nan 0.000 0.485 424 V N 1.758 121.696 119.914 0.039 0.000 2.623 424 V HA 0.300 4.421 4.120 0.002 0.000 0.304 424 V C -0.715 175.456 176.094 0.127 0.000 1.054 424 V CA -1.015 61.243 62.300 -0.070 0.000 0.882 424 V CB 1.549 33.240 31.823 -0.220 0.000 1.002 424 V HN 0.896 nan 8.190 nan 0.000 0.424 425 E N 4.656 124.972 120.200 0.194 0.000 2.259 425 E HA 0.494 4.846 4.350 0.002 0.000 0.281 425 E C -1.321 175.370 176.600 0.151 0.000 1.027 425 E CA -0.570 55.948 56.400 0.197 0.000 0.838 425 E CB 1.113 30.962 29.700 0.248 0.000 1.066 425 E HN 0.667 nan 8.360 nan 0.000 0.401 426 L N 6.778 128.083 121.223 0.138 0.000 2.335 426 L HA 0.387 4.728 4.340 0.002 0.000 0.268 426 L C -0.200 176.761 176.870 0.152 0.000 1.037 426 L CA -0.578 54.360 54.840 0.164 0.000 0.895 426 L CB 0.507 42.662 42.059 0.161 0.000 1.266 426 L HN 0.539 nan 8.230 nan 0.000 0.439 427 I N 3.521 124.177 120.570 0.143 0.000 2.556 427 I HA 0.209 4.381 4.170 0.002 0.000 0.284 427 I C 0.308 176.446 176.117 0.035 0.000 1.114 427 I CA -0.034 61.306 61.300 0.066 0.000 1.418 427 I CB 0.249 38.249 38.000 -0.000 0.000 1.394 427 I HN 0.503 nan 8.210 nan 0.000 0.552 428 R N 3.935 124.449 120.500 0.023 0.000 2.854 428 R HA 0.780 5.121 4.340 0.002 0.000 0.271 428 R C 0.156 176.362 176.300 -0.157 0.000 0.994 428 R CA -0.442 55.642 56.100 -0.026 0.000 0.945 428 R CB 1.410 31.801 30.300 0.151 0.000 1.194 428 R HN 0.896 nan 8.270 nan 0.000 0.476 429 G N 1.386 109.898 108.800 -0.479 0.000 2.527 429 G HA2 -0.248 3.713 3.960 0.002 0.000 0.227 429 G HA3 -0.248 3.713 3.960 0.002 0.000 0.227 429 G C -0.874 173.699 174.900 -0.545 0.000 1.291 429 G CA -0.647 43.996 45.100 -0.761 0.000 0.904 429 G HN 0.507 nan 8.290 nan 0.000 0.577 430 R N 1.416 121.635 120.500 -0.468 0.000 2.594 430 R HA 0.310 4.651 4.340 0.002 0.000 0.272 430 R C -1.152 174.964 176.300 -0.306 0.000 1.074 430 R CA -0.702 55.172 56.100 -0.376 0.000 1.105 430 R CB 1.051 31.158 30.300 -0.321 0.000 1.008 430 R HN 0.466 nan 8.270 nan 0.000 0.472 431 P HA -0.030 nan 4.420 nan 0.000 0.228 431 P C 0.283 177.379 177.300 -0.341 0.000 1.166 431 P CA 0.752 63.684 63.100 -0.281 0.000 0.812 431 P CB 0.382 31.962 31.700 -0.200 0.000 0.857 432 K N 1.055 121.171 120.400 -0.473 0.000 2.026 432 K HA -0.063 4.259 4.320 0.002 0.000 0.208 432 K C 0.922 177.258 176.600 -0.440 0.000 1.048 432 K CA 1.116 57.069 56.287 -0.557 0.000 0.929 432 K CB -0.601 31.157 32.500 -1.236 0.000 0.713 432 K HN 0.404 nan 8.250 nan 0.000 0.439 433 E N 2.065 121.964 120.200 -0.501 0.000 2.026 433 E HA 0.010 4.362 4.350 0.002 0.000 0.253 433 E C -0.256 176.088 176.600 -0.426 0.000 1.056 433 E CA -0.252 55.917 56.400 -0.386 0.000 0.927 433 E CB 0.430 29.898 29.700 -0.388 0.000 1.172 433 E HN 0.220 nan 8.360 nan 0.000 0.445 434 D N 1.705 121.886 120.400 -0.365 0.000 2.378 434 D HA -0.143 4.499 4.640 0.002 0.000 0.227 434 D C 1.143 177.160 176.300 -0.472 0.000 1.012 434 D CA 0.451 54.194 54.000 -0.428 0.000 0.905 434 D CB 0.161 40.746 40.800 -0.357 0.000 0.895 434 D HN 0.126 nan 8.370 nan 0.000 0.532 435 K N -0.005 120.174 120.400 -0.369 0.000 2.280 435 K HA -0.017 4.304 4.320 0.002 0.000 0.202 435 K C 0.802 177.185 176.600 -0.362 0.000 1.047 435 K CA 0.805 56.911 56.287 -0.300 0.000 0.942 435 K CB 0.152 32.547 32.500 -0.175 0.000 0.739 435 K HN 0.315 nan 8.250 nan 0.000 0.457 436 V N -3.756 115.842 119.914 -0.527 0.000 2.994 436 V HA 0.276 4.398 4.120 0.002 0.000 0.318 436 V C -0.103 175.585 176.094 -0.677 0.000 1.085 436 V CA -0.948 61.004 62.300 -0.580 0.000 0.998 436 V CB 1.177 32.356 31.823 -1.073 0.000 1.063 436 V HN 0.186 nan 8.190 nan 0.000 0.447 437 W N 1.042 122.128 121.300 -0.355 0.000 3.278 437 W HA 0.370 5.032 4.660 0.002 0.000 0.308 437 W C 0.676 177.111 176.519 -0.140 0.000 1.253 437 W CA -0.497 56.730 57.345 -0.197 0.000 1.759 437 W CB 0.297 29.726 29.460 -0.053 0.000 1.093 437 W HN 0.790 nan 8.180 nan 0.000 0.648 438 W N -0.447 120.888 121.300 0.058 0.000 2.703 438 W HA 0.789 5.451 4.660 0.002 0.000 0.359 438 W C -0.781 175.675 176.519 -0.104 0.000 1.168 438 W CA -1.025 56.310 57.345 -0.017 0.000 1.177 438 W CB 0.242 29.687 29.460 -0.026 0.000 1.434 438 W HN -0.528 nan 8.180 nan 0.000 0.618 439 T N 1.376 116.130 114.554 0.335 0.000 2.991 439 T HA 0.404 4.756 4.350 0.002 0.000 0.303 439 T C -0.958 173.901 174.700 0.264 0.000 1.015 439 T CA -0.221 61.985 62.100 0.176 0.000 1.007 439 T CB 2.023 70.889 68.868 -0.004 0.000 1.034 439 T HN 0.523 nan 8.240 nan 0.000 0.446 440 S N 2.128 117.994 115.700 0.276 0.000 2.880 440 S HA 0.826 5.297 4.470 0.002 0.000 0.308 440 S C -1.791 172.857 174.600 0.080 0.000 1.195 440 S CA -0.753 57.508 58.200 0.102 0.000 0.866 440 S CB 1.317 64.481 63.200 -0.060 0.000 1.254 440 S HN 0.945 nan 8.310 nan 0.000 0.571 441 N N -0.362 118.360 118.700 0.037 0.000 3.046 441 N HA 0.410 5.152 4.740 0.002 0.000 0.243 441 N C -1.411 174.134 175.510 0.058 0.000 1.452 441 N CA -0.390 52.696 53.050 0.061 0.000 0.882 441 N CB 1.244 39.767 38.487 0.060 0.000 1.425 441 N HN 0.691 nan 8.380 nan 0.000 0.517 442 S N -0.303 115.449 115.700 0.088 0.000 2.806 442 S HA 0.825 5.296 4.470 0.002 0.000 0.315 442 S C -0.526 174.128 174.600 0.089 0.000 1.127 442 S CA -0.739 57.521 58.200 0.101 0.000 0.918 442 S CB 1.316 64.585 63.200 0.116 0.000 1.240 442 S HN 0.560 nan 8.310 nan 0.000 0.552 443 I N 0.517 121.132 120.570 0.076 0.000 2.647 443 I HA 0.643 4.814 4.170 0.002 0.000 0.295 443 I C -1.293 174.831 176.117 0.012 0.000 1.078 443 I CA -1.120 60.166 61.300 -0.023 0.000 1.048 443 I CB 2.186 39.975 38.000 -0.352 0.000 1.239 443 I HN 0.519 nan 8.210 nan 0.000 0.421 444 V N 4.734 124.646 119.914 -0.005 0.000 2.588 444 V HA 0.764 4.885 4.120 0.002 0.000 0.304 444 V C -0.608 175.427 176.094 -0.099 0.000 1.042 444 V CA -0.040 62.236 62.300 -0.041 0.000 0.877 444 V CB 2.132 33.948 31.823 -0.012 0.000 0.996 444 V HN 0.876 nan 8.190 nan 0.000 0.425 445 S N 7.901 123.532 115.700 -0.115 0.000 2.549 445 S HA 0.847 5.318 4.470 0.002 0.000 0.280 445 S C -0.967 173.479 174.600 -0.256 0.000 1.109 445 S CA -0.889 57.227 58.200 -0.140 0.000 0.905 445 S CB 2.023 65.367 63.200 0.240 0.000 1.081 445 S HN 0.711 nan 8.310 nan 0.000 0.477 446 M N 1.495 120.711 119.600 -0.641 0.000 2.658 446 M HA 0.608 5.089 4.480 0.002 0.000 0.295 446 M C -1.164 174.848 176.300 -0.479 0.000 1.248 446 M CA -0.546 54.442 55.300 -0.520 0.000 0.843 446 M CB 1.900 34.189 32.600 -0.517 0.000 1.749 446 M HN 0.763 nan 8.290 nan 0.000 0.464 447 c N 0.369 118.696 118.600 -0.455 0.000 2.889 447 c HA 0.689 5.261 4.570 0.002 0.000 0.307 447 c C 0.505 174.338 174.090 -0.428 0.000 1.251 447 c CA -0.718 55.359 56.329 -0.421 0.000 1.593 447 c CB 2.191 44.394 42.510 -0.511 0.000 2.104 447 c HN 1.006 nan 8.230 nan 0.000 0.476 448 S N 1.116 116.524 115.700 -0.487 0.000 2.603 448 S HA 0.619 5.090 4.470 0.002 0.000 0.268 448 S C -0.309 174.057 174.600 -0.390 0.000 1.317 448 S CA -0.274 57.413 58.200 -0.856 0.000 1.012 448 S CB 1.205 63.697 63.200 -1.180 0.000 0.926 448 S HN 0.965 nan 8.310 nan 0.000 0.539 449 S N -0.349 115.102 115.700 -0.414 0.000 2.548 449 S HA 0.528 5.000 4.470 0.002 0.000 0.286 449 S C 0.751 175.158 174.600 -0.322 0.000 1.098 449 S CA -0.147 57.937 58.200 -0.194 0.000 0.930 449 S CB 1.377 64.548 63.200 -0.048 0.000 1.070 449 S HN 1.012 nan 8.310 nan 0.000 0.480 450 T N 0.148 114.558 114.554 -0.240 0.000 3.100 450 T HA 0.241 4.593 4.350 0.002 0.000 0.253 450 T C 0.419 174.932 174.700 -0.312 0.000 1.118 450 T CA 0.114 62.053 62.100 -0.268 0.000 1.058 450 T CB -0.135 68.633 68.868 -0.166 0.000 0.953 450 T HN 0.488 nan 8.240 nan 0.000 0.515 451 E N 0.903 120.965 120.200 -0.231 0.000 2.322 451 E HA 0.385 4.736 4.350 0.002 0.000 0.257 451 E C -0.968 175.490 176.600 -0.237 0.000 1.155 451 E CA -0.904 55.420 56.400 -0.127 0.000 0.936 451 E CB 0.456 30.145 29.700 -0.017 0.000 1.130 451 E HN 0.379 nan 8.360 nan 0.000 0.465 452 F N 1.010 120.979 119.950 0.030 0.000 2.366 452 F HA 0.260 4.788 4.527 0.002 0.000 0.328 452 F C 0.194 176.036 175.800 0.070 0.000 1.180 452 F CA -0.372 57.662 58.000 0.057 0.000 1.232 452 F CB 0.085 39.123 39.000 0.063 0.000 1.513 452 F HN -0.010 nan 8.300 nan 0.000 0.540 453 L N 1.231 122.563 121.223 0.182 0.000 2.483 453 L HA 0.244 4.585 4.340 0.002 0.000 0.276 453 L C 1.297 178.285 176.870 0.196 0.000 1.213 453 L CA -0.252 54.689 54.840 0.169 0.000 0.843 453 L CB 0.147 42.302 42.059 0.160 0.000 1.107 453 L HN 0.502 nan 8.230 nan 0.000 0.487 454 G N 1.590 110.485 108.800 0.159 0.000 2.594 454 G HA2 0.304 4.265 3.960 0.002 0.000 0.243 454 G HA3 0.304 4.265 3.960 0.002 0.000 0.243 454 G C -0.454 174.566 174.900 0.201 0.000 1.229 454 G CA -0.476 44.712 45.100 0.147 0.000 0.843 454 G HN 0.744 nan 8.290 nan 0.000 0.578 455 Q N -0.816 119.111 119.800 0.211 0.000 2.241 455 Q HA 0.661 5.002 4.340 0.002 0.000 0.262 455 Q C -1.453 174.729 176.000 0.303 0.000 1.014 455 Q CA -1.056 54.923 55.803 0.294 0.000 0.885 455 Q CB 2.331 31.246 28.738 0.294 0.000 1.311 455 Q HN 0.502 nan 8.270 nan 0.000 0.461 456 W N 1.763 123.117 121.300 0.090 0.000 3.118 456 W HA 0.300 4.962 4.660 0.002 0.000 0.328 456 W C -1.826 174.542 176.519 -0.251 0.000 1.239 456 W CA -0.944 56.312 57.345 -0.149 0.000 1.176 456 W CB 1.744 30.992 29.460 -0.353 0.000 1.433 456 W HN 0.885 nan 8.180 nan 0.000 0.562 457 D N 0.568 120.743 120.400 -0.375 0.000 2.229 457 D HA 0.331 4.972 4.640 0.002 0.000 0.249 457 D C -1.114 174.705 176.300 -0.802 0.000 1.027 457 D CA -0.303 53.491 54.000 -0.343 0.000 0.923 457 D CB 1.338 42.043 40.800 -0.160 0.000 1.174 457 D HN 0.387 nan 8.370 nan 0.000 0.443 458 W N 1.599 122.829 121.300 -0.115 0.000 2.433 458 W HA 0.288 4.949 4.660 0.003 0.000 0.288 458 W C -2.198 174.283 176.519 -0.063 0.000 0.986 458 W CA -1.550 55.715 57.345 -0.132 0.000 1.680 458 W CB 1.317 30.760 29.460 -0.028 0.000 1.615 458 W HN 0.189 nan 8.180 nan 0.000 0.416 459 P HA 0.065 nan 4.420 nan 0.000 0.279 459 P C 0.537 177.905 177.300 0.114 0.000 1.276 459 P CA 0.023 63.165 63.100 0.069 0.000 0.801 459 P CB 1.728 33.423 31.700 -0.009 0.000 1.127 460 D N -0.154 120.323 120.400 0.127 0.000 2.097 460 D HA -0.089 4.553 4.640 0.002 0.000 0.195 460 D C 1.434 177.811 176.300 0.129 0.000 0.989 460 D CA 2.602 56.688 54.000 0.143 0.000 0.827 460 D CB -0.664 40.234 40.800 0.162 0.000 0.966 460 D HN 0.676 nan 8.370 nan 0.000 0.456 461 G N -0.875 107.991 108.800 0.109 0.000 2.194 461 G HA2 -0.146 3.815 3.960 0.002 0.000 0.236 461 G HA3 -0.146 3.815 3.960 0.002 0.000 0.236 461 G C 0.397 175.373 174.900 0.127 0.000 0.987 461 G CA 0.440 45.598 45.100 0.097 0.000 0.635 461 G HN 0.777 nan 8.290 nan 0.000 0.520 462 A N 0.156 123.075 122.820 0.164 0.000 2.340 462 A HA 0.695 5.017 4.320 0.002 0.000 0.268 462 A C 0.370 178.058 177.584 0.173 0.000 1.100 462 A CA -0.017 52.156 52.037 0.227 0.000 0.803 462 A CB 0.501 19.691 19.000 0.317 0.000 1.043 462 A HN 0.317 nan 8.150 nan 0.000 0.488 463 K N 2.879 123.362 120.400 0.138 0.000 2.347 463 K HA 0.268 4.589 4.320 0.002 0.000 0.262 463 K C 0.460 177.110 176.600 0.083 0.000 1.052 463 K CA -0.602 55.643 56.287 -0.069 0.000 0.946 463 K CB 0.972 33.151 32.500 -0.534 0.000 1.220 463 K HN 0.622 nan 8.250 nan 0.000 0.450 464 I N 1.999 122.654 120.570 0.141 0.000 2.248 464 I HA -0.303 3.868 4.170 0.002 0.000 0.248 464 I C 2.012 178.269 176.117 0.234 0.000 1.107 464 I CA 1.765 63.198 61.300 0.221 0.000 1.373 464 I CB -0.220 37.800 38.000 0.034 0.000 1.055 464 I HN 0.773 nan 8.210 nan 0.000 0.418 465 E N -0.159 120.076 120.200 0.059 0.000 2.267 465 E HA -0.245 4.106 4.350 0.002 0.000 0.197 465 E C 1.841 178.558 176.600 0.196 0.000 0.998 465 E CA 0.922 57.364 56.400 0.071 0.000 0.830 465 E CB 0.041 29.736 29.700 -0.007 0.000 0.751 465 E HN 0.451 nan 8.360 nan 0.000 0.491 466 Y N -1.449 118.943 120.300 0.153 0.000 2.509 466 Y HA -0.068 4.483 4.550 0.002 0.000 0.293 466 Y C 1.246 177.116 175.900 -0.050 0.000 1.133 466 Y CA 0.412 58.521 58.100 0.014 0.000 1.283 466 Y CB -0.193 38.217 38.460 -0.084 0.000 1.001 466 Y HN 0.096 nan 8.280 nan 0.000 0.555 467 F N -0.927 119.187 119.950 0.273 0.000 2.765 467 F HA 0.152 4.680 4.527 0.002 0.000 0.302 467 F C 0.875 176.801 175.800 0.210 0.000 1.111 467 F CA -0.086 58.075 58.000 0.267 0.000 1.359 467 F CB -0.108 39.138 39.000 0.410 0.000 1.097 467 F HN -0.203 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.401 121.223 0.297 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.960 54.840 0.200 0.000 0.813 468 L CB 0.000 42.141 42.059 0.136 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502