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 3hc2_1_A DATA FIRST_RESID 95 DATA SEQUENCE DPFAGDPPRH PGLRVNSQKP FNAEPPAELL AERFLTPNEL FFTRNHLPVP DATA SEQUENCE AVEPSSYRLR VDGPGGGTLS LSLAELRSRF PKHEVTATLQ CAGNRRSEMS DATA SEQUENCE RVRPVKGLPW DIGAISTARW GGARLRDVLL HAGFPEELQG EWHVCFEGLD DATA SEQUENCE ADPGGAPYGA SIPYGRALSP AADVLLAYEM NGTELPRDHG FPVRVVVPGV DATA SEQUENCE VGARSVKWLR RVAVSPDESP SHWQQNDFKG FSPCVDWDTV DYRTAPAIQE DATA SEQUENCE LPVQSAVTQP RPGAAVPPGE LTVKGYAWSG GGREVVRVDV SLDGGRTWKV DATA SEQUENCE ARLMGDKAPP GRAWAWALWE LTVPVEAGTE LEIVCKAVDS SYNVQPDSVA DATA SEQUENCE PIWNLRGVLS TAWHRVRVSV QD 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 95 D HA 0.000 nan 4.640 nan 0.000 0.175 95 D C 0.000 176.330 176.300 0.050 0.000 2.045 95 D CA 0.000 54.045 54.000 0.076 0.000 0.868 95 D CB 0.000 40.859 40.800 0.099 0.000 0.688 96 P HA 0.009 nan 4.420 nan 0.000 0.225 96 P C 0.972 178.089 177.300 -0.306 0.000 1.148 96 P CA 0.657 63.659 63.100 -0.164 0.000 0.779 96 P CB 0.028 31.578 31.700 -0.251 0.000 0.780 97 F N -0.369 119.574 119.950 -0.011 0.000 2.727 97 F HA 0.327 4.841 4.527 -0.021 0.000 0.302 97 F C 2.356 178.142 175.800 -0.023 0.000 1.097 97 F CA 0.102 58.094 58.000 -0.015 0.000 1.330 97 F CB -0.631 38.374 39.000 0.008 0.000 1.084 97 F HN -0.113 nan 8.300 nan 0.000 0.578 98 A N 0.274 123.154 122.820 0.100 0.000 2.024 98 A HA -0.078 4.230 4.320 -0.020 0.000 0.220 98 A C 2.403 179.997 177.584 0.017 0.000 1.164 98 A CA 1.696 53.766 52.037 0.055 0.000 0.643 98 A CB -1.202 17.816 19.000 0.030 0.000 0.806 98 A HN 0.369 nan 8.150 nan 0.000 0.451 99 G N -0.806 107.987 108.800 -0.012 0.000 3.233 99 G HA2 0.264 4.212 3.960 -0.020 0.000 0.227 99 G HA3 0.264 4.212 3.960 -0.020 0.000 0.227 99 G C -0.319 174.558 174.900 -0.040 0.000 1.175 99 G CA -0.059 45.021 45.100 -0.034 0.000 0.781 99 G HN 0.333 nan 8.290 nan 0.000 0.542 100 D N 1.403 121.797 120.400 -0.010 0.000 2.362 100 D HA 0.280 4.908 4.640 -0.020 0.000 0.242 100 D C -1.674 174.595 176.300 -0.051 0.000 1.132 100 D CA -1.111 52.881 54.000 -0.013 0.000 0.907 100 D CB 1.336 42.174 40.800 0.062 0.000 1.195 100 D HN 0.076 nan 8.370 nan 0.000 0.429 101 P HA 0.256 nan 4.420 nan 0.000 0.274 101 P C -2.656 174.558 177.300 -0.144 0.000 1.237 101 P CA -1.164 61.878 63.100 -0.096 0.000 0.793 101 P CB -0.106 31.542 31.700 -0.088 0.000 0.977 102 P HA 0.419 nan 4.420 nan 0.000 0.276 102 P C -0.438 176.769 177.300 -0.156 0.000 1.244 102 P CA -0.298 62.724 63.100 -0.130 0.000 0.801 102 P CB 0.661 32.314 31.700 -0.079 0.000 1.006 103 R N -0.811 119.588 120.500 -0.168 0.000 2.888 103 R HA 0.437 4.765 4.340 -0.020 0.000 0.266 103 R C -0.406 175.904 176.300 0.016 0.000 1.020 103 R CA -0.908 55.127 56.100 -0.108 0.000 0.963 103 R CB 0.104 30.255 30.300 -0.248 0.000 1.197 103 R HN 0.520 nan 8.270 nan 0.000 0.481 104 H N 2.815 121.896 119.070 0.018 0.000 3.034 104 H HA 0.026 4.571 4.556 -0.019 0.000 0.324 104 H C -1.283 174.085 175.328 0.067 0.000 1.015 104 H CA -0.755 55.321 56.048 0.047 0.000 1.429 104 H CB 0.964 30.768 29.762 0.071 0.000 1.429 104 H HN 0.338 nan 8.280 nan 0.000 0.585 105 P HA -0.052 nan 4.420 nan 0.000 0.222 105 P C 0.931 178.212 177.300 -0.031 0.000 1.147 105 P CA 1.422 64.430 63.100 -0.154 0.000 0.790 105 P CB 0.282 31.862 31.700 -0.200 0.000 0.780 106 G N -0.596 108.224 108.800 0.034 0.000 3.371 106 G HA2 0.245 4.193 3.960 -0.020 0.000 0.248 106 G HA3 0.245 4.193 3.960 -0.020 0.000 0.248 106 G C 0.469 175.483 174.900 0.190 0.000 1.161 106 G CA -0.276 44.909 45.100 0.141 0.000 0.796 106 G HN 0.175 nan 8.290 nan 0.000 0.539 107 L N 0.519 121.875 121.223 0.222 0.000 2.464 107 L HA 0.354 4.682 4.340 -0.020 0.000 0.264 107 L C 0.349 177.302 176.870 0.138 0.000 1.199 107 L CA -0.799 54.166 54.840 0.208 0.000 0.818 107 L CB 0.603 42.830 42.059 0.280 0.000 1.102 107 L HN -0.020 nan 8.230 nan 0.000 0.473 108 R N 2.032 122.601 120.500 0.116 0.000 2.419 108 R HA 0.253 4.581 4.340 -0.020 0.000 0.305 108 R C -0.907 175.397 176.300 0.006 0.000 1.242 108 R CA -0.421 55.718 56.100 0.065 0.000 1.105 108 R CB -0.263 30.083 30.300 0.077 0.000 1.116 108 R HN 0.260 nan 8.270 nan 0.000 0.523 109 V N 3.864 123.753 119.914 -0.041 0.000 2.488 109 V HA 0.012 4.120 4.120 -0.020 0.000 0.277 109 V C 1.301 177.268 176.094 -0.212 0.000 1.046 109 V CA -0.402 61.787 62.300 -0.185 0.000 0.986 109 V CB 0.884 32.627 31.823 -0.132 0.000 0.989 109 V HN 0.686 nan 8.190 nan 0.000 0.475 110 N N 1.944 120.445 118.700 -0.332 0.000 2.282 110 N HA 0.083 4.811 4.740 -0.020 0.000 0.185 110 N C 0.244 175.574 175.510 -0.301 0.000 1.099 110 N CA 0.134 52.987 53.050 -0.329 0.000 0.878 110 N CB 0.777 38.979 38.487 -0.475 0.000 0.993 110 N HN 0.520 nan 8.380 nan 0.000 0.481 111 S N -0.717 114.785 115.700 -0.331 0.000 2.603 111 S HA 0.226 4.684 4.470 -0.020 0.000 0.274 111 S C -0.211 174.240 174.600 -0.247 0.000 1.168 111 S CA -0.586 57.463 58.200 -0.252 0.000 0.963 111 S CB 1.554 64.615 63.200 -0.232 0.000 1.078 111 S HN 0.093 nan 8.310 nan 0.000 0.477 112 Q N 3.569 123.283 119.800 -0.144 0.000 2.096 112 Q HA 0.253 4.581 4.340 -0.020 0.000 0.197 112 Q C -0.447 175.494 176.000 -0.099 0.000 0.964 112 Q CA 1.596 57.384 55.803 -0.025 0.000 0.838 112 Q CB 0.230 28.966 28.738 -0.004 0.000 0.906 112 Q HN 0.665 nan 8.270 nan 0.000 0.444 113 K N 1.634 121.846 120.400 -0.313 0.000 2.656 113 K HA 0.375 4.683 4.320 -0.020 0.000 0.241 113 K C -2.569 173.679 176.600 -0.586 0.000 0.967 113 K CA -1.722 54.078 56.287 -0.812 0.000 0.946 113 K CB 2.020 33.854 32.500 -1.110 0.000 1.164 113 K HN 0.128 nan 8.250 nan 0.000 0.459 114 P HA 0.121 nan 4.420 nan 0.000 0.276 114 P C -0.647 176.647 177.300 -0.010 0.000 1.244 114 P CA -0.551 62.492 63.100 -0.095 0.000 0.801 114 P CB 0.591 32.450 31.700 0.265 0.000 1.006 115 F N 2.449 122.391 119.950 -0.014 0.000 2.506 115 F HA 0.181 4.696 4.527 -0.020 0.000 0.371 115 F C 0.266 176.092 175.800 0.044 0.000 1.078 115 F CA 0.397 58.397 58.000 -0.000 0.000 1.195 115 F CB -0.041 38.981 39.000 0.037 0.000 1.099 115 F HN 0.173 nan 8.300 nan 0.000 0.548 116 N N 5.349 123.716 118.700 -0.555 0.000 2.480 116 N HA 0.641 5.369 4.740 -0.020 0.000 0.289 116 N C -1.543 173.676 175.510 -0.486 0.000 1.073 116 N CA -0.518 52.344 53.050 -0.312 0.000 0.885 116 N CB 1.864 40.240 38.487 -0.186 0.000 1.421 116 N HN 0.622 nan 8.380 nan 0.000 0.503 117 A N 1.677 124.414 122.820 -0.138 0.000 2.572 117 A HA 0.644 4.952 4.320 -0.020 0.000 0.295 117 A C -1.097 176.726 177.584 0.399 0.000 1.072 117 A CA -0.742 51.280 52.037 -0.026 0.000 0.691 117 A CB 1.931 20.813 19.000 -0.197 0.000 1.291 117 A HN 0.666 nan 8.150 nan 0.000 0.404 118 E N 1.221 121.633 120.200 0.352 0.000 2.336 118 E HA 0.726 5.064 4.350 -0.020 0.000 0.267 118 E C -2.946 173.785 176.600 0.217 0.000 0.906 118 E CA -2.234 54.372 56.400 0.343 0.000 0.781 118 E CB 2.489 32.399 29.700 0.350 0.000 1.261 118 E HN 0.339 nan 8.360 nan 0.000 0.436 119 P HA 0.207 nan 4.420 nan 0.000 0.274 119 P C -2.496 174.868 177.300 0.108 0.000 1.237 119 P CA -1.527 61.648 63.100 0.125 0.000 0.793 119 P CB -0.455 31.293 31.700 0.080 0.000 0.977 120 P HA -0.009 nan 4.420 nan 0.000 0.266 120 P C 0.742 178.084 177.300 0.069 0.000 1.195 120 P CA 0.358 63.508 63.100 0.084 0.000 0.768 120 P CB 0.105 31.851 31.700 0.078 0.000 0.838 121 A N 4.144 127.007 122.820 0.071 0.000 1.972 121 A HA -0.194 4.114 4.320 -0.020 0.000 0.219 121 A C 1.715 179.321 177.584 0.038 0.000 1.169 121 A CA 1.314 53.390 52.037 0.066 0.000 0.635 121 A CB -0.854 18.194 19.000 0.080 0.000 0.810 121 A HN 0.647 nan 8.150 nan 0.000 0.446 122 E N 0.271 120.491 120.200 0.033 0.000 2.338 122 E HA -0.097 4.241 4.350 -0.020 0.000 0.197 122 E C 1.557 178.159 176.600 0.004 0.000 1.007 122 E CA 0.865 57.273 56.400 0.013 0.000 0.849 122 E CB -0.393 29.318 29.700 0.018 0.000 0.774 122 E HN 0.671 nan 8.360 nan 0.000 0.506 123 L N 0.026 121.259 121.223 0.017 0.000 2.515 123 L HA 0.100 4.428 4.340 -0.020 0.000 0.223 123 L C 2.297 179.173 176.870 0.009 0.000 1.079 123 L CA -0.113 54.733 54.840 0.011 0.000 0.857 123 L CB -0.115 41.957 42.059 0.021 0.000 1.050 123 L HN 0.055 nan 8.230 nan 0.000 0.476 124 L N 1.231 122.466 121.223 0.020 0.000 2.013 124 L HA -0.157 4.171 4.340 -0.020 0.000 0.212 124 L C 1.957 178.834 176.870 0.012 0.000 1.073 124 L CA 2.262 57.127 54.840 0.040 0.000 0.753 124 L CB -0.361 41.732 42.059 0.057 0.000 0.890 124 L HN 0.144 nan 8.230 nan 0.000 0.432 125 A N -1.848 120.912 122.820 -0.099 0.000 2.610 125 A HA 0.163 4.471 4.320 -0.020 0.000 0.286 125 A C 1.817 179.302 177.584 -0.165 0.000 1.306 125 A CA -0.136 51.745 52.037 -0.260 0.000 0.942 125 A CB -0.526 18.254 19.000 -0.366 0.000 1.112 125 A HN 0.503 nan 8.150 nan 0.000 0.527 126 E N 0.332 120.490 120.200 -0.071 0.000 2.107 126 E HA -0.021 4.317 4.350 -0.020 0.000 0.191 126 E C 0.246 176.841 176.600 -0.009 0.000 0.982 126 E CA 0.666 57.040 56.400 -0.043 0.000 0.809 126 E CB 0.195 29.884 29.700 -0.019 0.000 0.756 126 E HN 0.566 nan 8.360 nan 0.000 0.459 127 R N -0.895 119.623 120.500 0.030 0.000 2.686 127 R HA 0.175 4.503 4.340 -0.020 0.000 0.283 127 R C 0.198 176.611 176.300 0.188 0.000 0.978 127 R CA -0.479 55.677 56.100 0.094 0.000 0.897 127 R CB 0.885 31.230 30.300 0.076 0.000 1.192 127 R HN -0.013 nan 8.270 nan 0.000 0.457 128 F N 2.220 122.232 119.950 0.103 0.000 2.126 128 F HA 0.007 4.520 4.527 -0.023 0.000 0.299 128 F C 0.238 176.240 175.800 0.336 0.000 1.096 128 F CA 1.341 59.484 58.000 0.238 0.000 1.255 128 F CB 0.324 39.417 39.000 0.155 0.000 0.997 128 F HN 0.240 nan 8.300 nan 0.000 0.479 129 L N 1.704 123.011 121.223 0.140 0.000 2.264 129 L HA 0.256 4.584 4.340 -0.020 0.000 0.289 129 L C 0.032 176.886 176.870 -0.026 0.000 1.044 129 L CA -0.700 54.112 54.840 -0.047 0.000 0.807 129 L CB 1.171 43.235 42.059 0.008 0.000 1.192 129 L HN -0.118 nan 8.230 nan 0.000 0.425 130 T N 4.026 118.523 114.554 -0.096 0.000 2.834 130 T HA 0.177 4.515 4.350 -0.020 0.000 0.298 130 T C -2.294 172.386 174.700 -0.033 0.000 0.966 130 T CA -1.080 60.988 62.100 -0.054 0.000 1.141 130 T CB 0.468 69.230 68.868 -0.176 0.000 0.905 130 T HN 0.304 nan 8.240 nan 0.000 0.535 131 P HA 0.111 nan 4.420 nan 0.000 0.266 131 P C 0.743 178.021 177.300 -0.037 0.000 1.195 131 P CA -0.265 62.806 63.100 -0.048 0.000 0.768 131 P CB 0.461 32.128 31.700 -0.055 0.000 0.838 132 N N 2.201 120.852 118.700 -0.082 0.000 2.133 132 N HA -0.214 4.514 4.740 -0.020 0.000 0.193 132 N C 1.204 176.725 175.510 0.018 0.000 1.012 132 N CA 1.482 54.472 53.050 -0.100 0.000 0.871 132 N CB -0.386 38.030 38.487 -0.118 0.000 1.011 132 N HN 0.586 nan 8.380 nan 0.000 0.435 133 E N -0.289 119.914 120.200 0.005 0.000 2.347 133 E HA -0.035 4.303 4.350 -0.020 0.000 0.196 133 E C 1.472 178.095 176.600 0.038 0.000 1.008 133 E CA 0.571 56.987 56.400 0.026 0.000 0.852 133 E CB 0.072 29.731 29.700 -0.067 0.000 0.783 133 E HN 0.453 nan 8.360 nan 0.000 0.505 134 L N -0.435 120.803 121.223 0.024 0.000 2.609 134 L HA 0.182 4.510 4.340 -0.020 0.000 0.230 134 L C 0.750 177.708 176.870 0.146 0.000 1.087 134 L CA -0.494 54.378 54.840 0.053 0.000 0.874 134 L CB 0.168 42.211 42.059 -0.027 0.000 1.114 134 L HN -0.035 nan 8.230 nan 0.000 0.488 135 F N 2.760 122.695 119.950 -0.024 0.000 2.604 135 F HA -0.081 4.433 4.527 -0.021 0.000 0.393 135 F C 0.747 176.612 175.800 0.107 0.000 1.043 135 F CA -1.058 56.901 58.000 -0.070 0.000 1.227 135 F CB 0.144 38.913 39.000 -0.385 0.000 1.016 135 F HN -0.028 nan 8.300 nan 0.000 0.556 136 F N 4.161 124.100 119.950 -0.017 0.000 2.595 136 F HA 0.329 4.845 4.527 -0.019 0.000 0.359 136 F C -0.148 175.890 175.800 0.397 0.000 1.147 136 F CA -0.663 57.410 58.000 0.121 0.000 1.341 136 F CB -0.270 38.645 39.000 -0.142 0.000 1.104 136 F HN 0.366 nan 8.300 nan 0.000 0.603 137 T N 5.649 120.332 114.554 0.214 0.000 2.812 137 T HA 0.389 4.727 4.350 -0.020 0.000 0.282 137 T C -0.640 174.162 174.700 0.169 0.000 0.990 137 T CA -0.755 61.392 62.100 0.079 0.000 0.960 137 T CB 1.048 70.057 68.868 0.236 0.000 0.948 137 T HN 0.608 nan 8.240 nan 0.000 0.438 138 R N 3.550 124.059 120.500 0.016 0.000 2.412 138 R HA 0.353 4.681 4.340 -0.020 0.000 0.304 138 R C -1.351 174.969 176.300 0.035 0.000 1.066 138 R CA -0.607 55.578 56.100 0.141 0.000 0.923 138 R CB 0.443 30.867 30.300 0.207 0.000 1.156 138 R HN 0.545 nan 8.270 nan 0.000 0.513 139 N N 2.093 120.849 118.700 0.093 0.000 2.392 139 N HA 0.210 4.938 4.740 -0.020 0.000 0.283 139 N C 0.247 175.792 175.510 0.058 0.000 1.003 139 N CA -0.488 52.653 53.050 0.151 0.000 0.892 139 N CB 1.415 40.071 38.487 0.283 0.000 1.193 139 N HN 0.476 nan 8.380 nan 0.000 0.487 140 H N 0.451 119.562 119.070 0.068 0.000 2.512 140 H HA 0.312 4.856 4.556 -0.021 0.000 0.279 140 H C 0.140 175.580 175.328 0.187 0.000 0.999 140 H CA 0.848 56.961 56.048 0.109 0.000 1.283 140 H CB 0.531 30.279 29.762 -0.023 0.000 1.421 140 H HN 0.332 nan 8.280 nan 0.000 0.554 141 L N -1.126 120.254 121.223 0.263 0.000 2.389 141 L HA 0.425 4.753 4.340 -0.020 0.000 0.249 141 L C -2.395 174.526 176.870 0.086 0.000 1.083 141 L CA -2.615 52.332 54.840 0.178 0.000 0.876 141 L CB 1.966 44.060 42.059 0.059 0.000 1.489 141 L HN -0.207 nan 8.230 nan 0.000 0.412 142 P HA 0.031 nan 4.420 nan 0.000 0.268 142 P C -0.855 176.224 177.300 -0.369 0.000 1.208 142 P CA -0.192 62.621 63.100 -0.480 0.000 0.777 142 P CB 0.412 31.667 31.700 -0.741 0.000 0.875 143 V N 5.375 125.112 119.914 -0.296 0.000 2.508 143 V HA 0.120 4.228 4.120 -0.020 0.000 0.281 143 V C -1.833 173.925 176.094 -0.559 0.000 1.041 143 V CA -1.198 60.793 62.300 -0.514 0.000 1.016 143 V CB 0.110 31.831 31.823 -0.170 0.000 0.984 143 V HN 0.571 nan 8.190 nan 0.000 0.478 144 P HA 0.225 nan 4.420 nan 0.000 0.268 144 P C -0.613 176.538 177.300 -0.247 0.000 1.205 144 P CA 0.027 62.819 63.100 -0.513 0.000 0.771 144 P CB 0.581 31.928 31.700 -0.588 0.000 0.858 145 A N 3.381 126.128 122.820 -0.121 0.000 2.260 145 A HA 0.488 4.796 4.320 -0.020 0.000 0.312 145 A C -0.504 177.107 177.584 0.044 0.000 1.321 145 A CA -0.396 51.628 52.037 -0.022 0.000 0.928 145 A CB 0.051 19.031 19.000 -0.033 0.000 1.158 145 A HN 0.350 nan 8.150 nan 0.000 0.542 146 V N 3.103 123.099 119.914 0.136 0.000 2.409 146 V HA 0.291 4.399 4.120 -0.020 0.000 0.291 146 V C 0.155 176.376 176.094 0.211 0.000 1.020 146 V CA -0.802 61.599 62.300 0.168 0.000 0.848 146 V CB 1.537 33.449 31.823 0.148 0.000 0.990 146 V HN 0.896 nan 8.190 nan 0.000 0.430 147 E N 6.871 127.163 120.200 0.152 0.000 2.217 147 E HA 0.211 4.549 4.350 -0.020 0.000 0.279 147 E C -1.772 174.924 176.600 0.159 0.000 1.068 147 E CA -1.853 54.633 56.400 0.144 0.000 0.882 147 E CB 1.957 31.715 29.700 0.098 0.000 1.039 147 E HN 0.366 nan 8.360 nan 0.000 0.418 148 P HA -0.177 nan 4.420 nan 0.000 0.215 148 P C 1.339 178.711 177.300 0.119 0.000 1.153 148 P CA 1.525 64.699 63.100 0.124 0.000 0.853 148 P CB 0.160 31.975 31.700 0.193 0.000 0.788 149 S N -0.777 114.986 115.700 0.106 0.000 2.428 149 S HA -0.075 4.383 4.470 -0.020 0.000 0.230 149 S C 1.926 176.579 174.600 0.089 0.000 1.014 149 S CA 1.249 59.500 58.200 0.085 0.000 0.957 149 S CB -1.363 61.873 63.200 0.060 0.000 0.784 149 S HN 0.252 nan 8.310 nan 0.000 0.499 150 S N -0.487 115.273 115.700 0.100 0.000 2.575 150 S HA 0.190 4.648 4.470 -0.020 0.000 0.215 150 S C 0.286 174.941 174.600 0.091 0.000 0.966 150 S CA -0.773 57.473 58.200 0.077 0.000 0.911 150 S CB -0.876 62.360 63.200 0.061 0.000 0.780 150 S HN 0.611 nan 8.310 nan 0.000 0.514 151 Y N 3.432 123.736 120.300 0.006 0.000 2.526 151 Y HA 0.461 4.999 4.550 -0.021 0.000 0.330 151 Y C 0.075 175.976 175.900 0.001 0.000 1.156 151 Y CA -0.349 57.749 58.100 -0.003 0.000 1.419 151 Y CB 0.412 38.851 38.460 -0.036 0.000 1.250 151 Y HN 0.037 nan 8.280 nan 0.000 0.540 152 R N 6.877 126.922 120.500 -0.758 0.000 2.532 152 R HA 0.307 4.635 4.340 -0.020 0.000 0.297 152 R C -1.806 174.023 176.300 -0.786 0.000 0.984 152 R CA -1.209 54.526 56.100 -0.609 0.000 0.884 152 R CB 1.610 31.761 30.300 -0.248 0.000 1.182 152 R HN 0.824 nan 8.270 nan 0.000 0.442 153 L N 3.115 124.007 121.223 -0.552 0.000 2.281 153 L HA 0.396 4.724 4.340 -0.020 0.000 0.285 153 L C 0.324 177.142 176.870 -0.087 0.000 1.074 153 L CA -0.043 54.651 54.840 -0.242 0.000 0.817 153 L CB 0.526 42.579 42.059 -0.010 0.000 1.168 153 L HN 0.488 nan 8.230 nan 0.000 0.434 154 R N 4.724 125.196 120.500 -0.046 0.000 2.265 154 R HA 0.583 4.911 4.340 -0.020 0.000 0.314 154 R C -1.699 174.636 176.300 0.058 0.000 1.053 154 R CA -0.503 55.602 56.100 0.007 0.000 0.931 154 R CB 0.864 31.169 30.300 0.008 0.000 1.024 154 R HN 0.587 nan 8.270 nan 0.000 0.457 155 V N 4.990 124.952 119.914 0.080 0.000 2.443 155 V HA 0.196 4.304 4.120 -0.020 0.000 0.293 155 V C -0.594 175.582 176.094 0.137 0.000 1.021 155 V CA -0.901 61.472 62.300 0.121 0.000 0.848 155 V CB 1.689 33.598 31.823 0.143 0.000 0.998 155 V HN 0.833 nan 8.190 nan 0.000 0.424 156 D N 3.914 124.411 120.400 0.163 0.000 2.277 156 D HA 0.389 5.017 4.640 -0.020 0.000 0.249 156 D C 0.477 176.939 176.300 0.270 0.000 1.134 156 D CA 0.252 54.353 54.000 0.168 0.000 0.863 156 D CB 2.544 43.436 40.800 0.153 0.000 1.143 156 D HN 0.670 nan 8.370 nan 0.000 0.458 157 G N 2.206 111.068 108.800 0.104 0.000 2.588 157 G HA2 0.234 4.182 3.960 -0.020 0.000 0.281 157 G HA3 0.234 4.182 3.960 -0.020 0.000 0.281 157 G C -1.582 173.133 174.900 -0.309 0.000 1.236 157 G CA -0.909 44.108 45.100 -0.138 0.000 0.969 157 G HN 0.207 nan 8.290 nan 0.000 0.504 158 P HA -0.051 nan 4.420 nan 0.000 0.216 158 P C 1.726 178.901 177.300 -0.207 0.000 1.153 158 P CA 1.738 64.466 63.100 -0.620 0.000 0.858 158 P CB 0.151 31.443 31.700 -0.681 0.000 0.789 159 G N -2.420 106.274 108.800 -0.176 0.000 3.042 159 G HA2 0.309 4.257 3.960 -0.020 0.000 0.212 159 G HA3 0.309 4.257 3.960 -0.020 0.000 0.212 159 G C 1.058 175.937 174.900 -0.035 0.000 1.166 159 G CA 0.414 45.463 45.100 -0.085 0.000 0.767 159 G HN 0.425 nan 8.290 nan 0.000 0.546 160 G N -1.115 107.674 108.800 -0.017 0.000 2.195 160 G HA2 -0.058 3.890 3.960 -0.020 0.000 0.246 160 G HA3 -0.058 3.890 3.960 -0.020 0.000 0.246 160 G C 0.865 175.769 174.900 0.007 0.000 0.984 160 G CA 0.206 45.316 45.100 0.016 0.000 0.633 160 G HN 1.079 nan 8.290 nan 0.000 0.525 161 G N -0.449 108.340 108.800 -0.018 0.000 2.664 161 G HA2 0.500 4.448 3.960 -0.020 0.000 0.242 161 G HA3 0.500 4.448 3.960 -0.020 0.000 0.242 161 G C -0.043 174.858 174.900 0.001 0.000 1.225 161 G CA 0.931 46.021 45.100 -0.016 0.000 0.849 161 G HN 0.694 nan 8.290 nan 0.000 0.581 162 T N 1.161 115.720 114.554 0.007 0.000 2.786 162 T HA 0.351 4.689 4.350 -0.020 0.000 0.283 162 T C -0.132 174.580 174.700 0.021 0.000 0.992 162 T CA -0.318 61.796 62.100 0.024 0.000 0.954 162 T CB 1.475 70.358 68.868 0.025 0.000 0.934 162 T HN 0.436 nan 8.240 nan 0.000 0.440 163 L N 3.120 124.365 121.223 0.037 0.000 2.371 163 L HA 0.674 5.002 4.340 -0.020 0.000 0.272 163 L C 0.124 177.027 176.870 0.055 0.000 1.124 163 L CA 0.358 55.227 54.840 0.049 0.000 0.816 163 L CB 1.329 43.433 42.059 0.075 0.000 1.129 163 L HN 0.604 nan 8.230 nan 0.000 0.448 164 S N 5.324 121.055 115.700 0.051 0.000 2.707 164 S HA 0.649 5.107 4.470 -0.020 0.000 0.303 164 S C -1.117 173.506 174.600 0.038 0.000 1.132 164 S CA -0.672 57.541 58.200 0.022 0.000 1.046 164 S CB 0.306 63.507 63.200 0.001 0.000 1.004 164 S HN 0.574 nan 8.310 nan 0.000 0.483 165 L N 4.347 125.588 121.223 0.031 0.000 2.333 165 L HA 0.559 4.887 4.340 -0.020 0.000 0.280 165 L C 0.614 177.496 176.870 0.020 0.000 1.004 165 L CA -0.704 54.178 54.840 0.070 0.000 0.820 165 L CB 2.115 44.266 42.059 0.154 0.000 1.247 165 L HN 0.753 nan 8.230 nan 0.000 0.416 166 S N 1.996 117.722 115.700 0.043 0.000 2.614 166 S HA 0.170 4.628 4.470 -0.020 0.000 0.265 166 S C 0.970 175.645 174.600 0.125 0.000 1.303 166 S CA -0.639 57.597 58.200 0.060 0.000 1.000 166 S CB 1.128 64.355 63.200 0.046 0.000 0.935 166 S HN 0.589 nan 8.310 nan 0.000 0.551 167 L N 2.012 123.348 121.223 0.188 0.000 2.013 167 L HA -0.038 4.290 4.340 -0.020 0.000 0.212 167 L C 2.636 179.492 176.870 -0.023 0.000 1.073 167 L CA 2.609 57.504 54.840 0.092 0.000 0.753 167 L CB -1.636 40.437 42.059 0.023 0.000 0.890 167 L HN 0.959 nan 8.230 nan 0.000 0.432 168 A N -1.275 121.538 122.820 -0.012 0.000 1.930 168 A HA -0.239 4.069 4.320 -0.020 0.000 0.217 168 A C 2.326 179.888 177.584 -0.036 0.000 1.175 168 A CA 1.646 53.656 52.037 -0.044 0.000 0.627 168 A CB -0.641 18.346 19.000 -0.022 0.000 0.815 168 A HN 0.620 nan 8.150 nan 0.000 0.443 169 E N -0.751 119.452 120.200 0.004 0.000 2.107 169 E HA -0.148 4.190 4.350 -0.020 0.000 0.191 169 E C 1.838 178.480 176.600 0.070 0.000 0.982 169 E CA 0.902 57.307 56.400 0.008 0.000 0.809 169 E CB -0.137 29.583 29.700 0.033 0.000 0.756 169 E HN 0.441 nan 8.360 nan 0.000 0.459 170 L N 1.137 122.445 121.223 0.143 0.000 2.083 170 L HA -0.145 4.183 4.340 -0.020 0.000 0.209 170 L C 2.257 179.257 176.870 0.216 0.000 1.083 170 L CA 1.604 56.612 54.840 0.282 0.000 0.752 170 L CB -0.150 42.036 42.059 0.211 0.000 0.899 170 L HN 0.013 nan 8.230 nan 0.000 0.433 171 R N -1.307 119.143 120.500 -0.083 0.000 2.090 171 R HA -0.084 4.244 4.340 -0.020 0.000 0.228 171 R C 2.383 178.675 176.300 -0.014 0.000 1.110 171 R CA 1.498 57.483 56.100 -0.192 0.000 0.973 171 R CB -0.302 29.784 30.300 -0.358 0.000 0.869 171 R HN 0.597 nan 8.270 nan 0.000 0.440 172 S N -0.100 115.578 115.700 -0.037 0.000 2.468 172 S HA 0.058 4.516 4.470 -0.020 0.000 0.226 172 S C 1.968 176.492 174.600 -0.127 0.000 1.051 172 S CA -0.168 57.996 58.200 -0.059 0.000 0.943 172 S CB 0.099 63.258 63.200 -0.069 0.000 0.810 172 S HN 0.120 nan 8.310 nan 0.000 0.509 173 R N 0.055 120.407 120.500 -0.248 0.000 2.120 173 R HA 0.136 4.464 4.340 -0.020 0.000 0.234 173 R C -0.553 175.290 176.300 -0.761 0.000 1.123 173 R CA 0.877 56.597 56.100 -0.632 0.000 0.975 173 R CB -0.146 29.508 30.300 -1.076 0.000 0.866 173 R HN 0.460 nan 8.270 nan 0.000 0.446 174 F N 0.647 120.582 119.950 -0.025 0.000 2.482 174 F HA 0.365 4.881 4.527 -0.018 0.000 0.331 174 F C -1.991 173.836 175.800 0.044 0.000 1.115 174 F CA -3.295 54.707 58.000 0.003 0.000 0.955 174 F CB 0.983 39.996 39.000 0.022 0.000 1.136 174 F HN -0.192 nan 8.300 nan 0.000 0.452 175 P HA 0.004 nan 4.420 nan 0.000 0.263 175 P C -0.552 176.859 177.300 0.185 0.000 1.195 175 P CA -0.332 62.856 63.100 0.146 0.000 0.762 175 P CB 0.542 32.302 31.700 0.101 0.000 0.799 176 K N 2.850 123.362 120.400 0.186 0.000 2.412 176 K HA 0.059 4.367 4.320 -0.020 0.000 0.281 176 K C -0.284 176.426 176.600 0.182 0.000 1.027 176 K CA -0.054 56.347 56.287 0.190 0.000 0.989 176 K CB 0.081 32.700 32.500 0.198 0.000 0.935 176 K HN 0.545 nan 8.250 nan 0.000 0.475 177 H N 2.392 121.474 119.070 0.019 0.000 2.569 177 H HA 0.333 4.876 4.556 -0.022 0.000 0.357 177 H C -1.229 174.097 175.328 -0.004 0.000 1.153 177 H CA -0.615 55.441 56.048 0.013 0.000 1.193 177 H CB 1.259 31.024 29.762 0.004 0.000 1.602 177 H HN 0.604 nan 8.280 nan 0.000 0.523 178 E N 3.208 123.143 120.200 -0.442 0.000 2.210 178 E HA 0.488 4.826 4.350 -0.020 0.000 0.266 178 E C -1.140 175.219 176.600 -0.402 0.000 0.883 178 E CA -1.070 55.149 56.400 -0.301 0.000 0.761 178 E CB 2.877 32.499 29.700 -0.130 0.000 1.156 178 E HN 0.223 nan 8.360 nan 0.000 0.412 179 V N 2.281 122.091 119.914 -0.173 0.000 2.623 179 V HA 0.229 4.337 4.120 -0.020 0.000 0.304 179 V C -0.374 175.796 176.094 0.128 0.000 1.054 179 V CA -0.734 61.546 62.300 -0.033 0.000 0.882 179 V CB 2.245 34.035 31.823 -0.056 0.000 1.002 179 V HN 0.677 nan 8.190 nan 0.000 0.424 180 T N 4.723 119.381 114.554 0.175 0.000 2.728 180 T HA 0.721 5.059 4.350 -0.020 0.000 0.296 180 T C 0.018 174.890 174.700 0.287 0.000 0.940 180 T CA -0.073 62.133 62.100 0.177 0.000 1.013 180 T CB 1.002 69.989 68.868 0.199 0.000 0.912 180 T HN 0.977 nan 8.240 nan 0.000 0.484 181 A N 3.151 126.147 122.820 0.293 0.000 2.486 181 A HA 0.723 5.031 4.320 -0.020 0.000 0.300 181 A C 0.025 177.712 177.584 0.171 0.000 1.048 181 A CA -0.855 51.368 52.037 0.309 0.000 0.696 181 A CB 1.358 20.487 19.000 0.215 0.000 1.278 181 A HN 0.585 nan 8.150 nan 0.000 0.405 182 T N 2.700 117.251 114.554 -0.005 0.000 2.806 182 T HA 0.520 4.858 4.350 -0.020 0.000 0.290 182 T C -0.202 174.287 174.700 -0.352 0.000 0.966 182 T CA 0.088 61.942 62.100 -0.411 0.000 1.060 182 T CB 0.106 68.504 68.868 -0.784 0.000 0.927 182 T HN 0.417 nan 8.240 nan 0.000 0.485 183 L N 3.555 124.612 121.223 -0.277 0.000 2.307 183 L HA 0.540 4.868 4.340 -0.020 0.000 0.284 183 L C 0.137 176.793 176.870 -0.356 0.000 1.023 183 L CA -0.647 54.087 54.840 -0.176 0.000 0.810 183 L CB 1.582 43.731 42.059 0.150 0.000 1.231 183 L HN 0.529 nan 8.230 nan 0.000 0.423 184 Q N 2.477 121.995 119.800 -0.470 0.000 2.337 184 Q HA 0.303 4.631 4.340 -0.020 0.000 0.270 184 Q C -1.216 174.553 176.000 -0.384 0.000 1.043 184 Q CA -0.589 54.857 55.803 -0.596 0.000 0.794 184 Q CB 2.662 30.980 28.738 -0.699 0.000 1.281 184 Q HN 0.788 nan 8.270 nan 0.000 0.446 185 C N 2.755 121.739 119.300 -0.528 0.000 2.605 185 C HA 0.560 5.008 4.460 -0.020 0.000 0.404 185 C C 1.863 176.736 174.990 -0.194 0.000 1.284 185 C CA 0.401 59.233 59.018 -0.310 0.000 2.199 185 C CB -0.019 27.416 27.740 -0.508 0.000 2.647 185 C HN 1.029 nan 8.230 nan 0.000 0.604 186 A N 3.745 126.565 122.820 0.000 0.000 1.986 186 A HA 0.019 4.327 4.320 -0.020 0.000 0.220 186 A C 2.014 179.657 177.584 0.099 0.000 1.171 186 A CA 2.138 54.245 52.037 0.116 0.000 0.640 186 A CB -0.930 18.275 19.000 0.342 0.000 0.811 186 A HN 1.415 nan 8.150 nan 0.000 0.451 187 G N -0.844 108.008 108.800 0.086 0.000 2.985 187 G HA2 0.073 4.021 3.960 -0.020 0.000 0.209 187 G HA3 0.073 4.021 3.960 -0.020 0.000 0.209 187 G C 0.494 175.435 174.900 0.068 0.000 1.165 187 G CA 0.114 45.316 45.100 0.170 0.000 0.776 187 G HN 0.494 nan 8.290 nan 0.000 0.541 188 N N 1.204 119.793 118.700 -0.185 0.000 2.292 188 N HA -0.055 4.673 4.740 -0.020 0.000 0.258 188 N C 1.086 176.608 175.510 0.020 0.000 1.261 188 N CA 0.328 53.263 53.050 -0.192 0.000 0.845 188 N CB -0.009 38.316 38.487 -0.271 0.000 1.064 188 N HN 0.341 nan 8.380 nan 0.000 0.471 189 R N 0.188 120.739 120.500 0.086 0.000 3.875 189 R HA -0.290 4.038 4.340 -0.020 0.000 0.321 189 R C 1.241 177.623 176.300 0.137 0.000 1.196 189 R CA 1.052 57.217 56.100 0.109 0.000 0.868 189 R CB -1.500 28.843 30.300 0.073 0.000 1.333 189 R HN 0.697 nan 8.270 nan 0.000 0.522 190 R N 1.476 122.084 120.500 0.181 0.000 2.091 190 R HA -0.170 4.158 4.340 -0.020 0.000 0.238 190 R C 2.035 178.419 176.300 0.141 0.000 1.136 190 R CA 2.253 58.450 56.100 0.161 0.000 0.959 190 R CB -0.178 30.249 30.300 0.211 0.000 0.856 190 R HN 0.458 nan 8.270 nan 0.000 0.437 191 S N 0.054 115.841 115.700 0.145 0.000 2.419 191 S HA -0.161 4.297 4.470 -0.020 0.000 0.235 191 S C 1.560 176.240 174.600 0.133 0.000 1.019 191 S CA 1.442 59.715 58.200 0.123 0.000 0.982 191 S CB -0.193 63.070 63.200 0.106 0.000 0.789 191 S HN 0.520 nan 8.310 nan 0.000 0.490 192 E N 0.549 120.834 120.200 0.142 0.000 2.152 192 E HA 0.019 4.357 4.350 -0.020 0.000 0.192 192 E C 1.982 178.679 176.600 0.162 0.000 0.983 192 E CA 1.003 57.493 56.400 0.150 0.000 0.818 192 E CB -0.232 29.566 29.700 0.163 0.000 0.758 192 E HN 0.581 nan 8.360 nan 0.000 0.467 193 M N 0.261 119.959 119.600 0.163 0.000 2.132 193 M HA -0.151 4.317 4.480 -0.020 0.000 0.263 193 M C 2.192 178.676 176.300 0.308 0.000 1.065 193 M CA 1.222 56.649 55.300 0.211 0.000 1.122 193 M CB 0.160 32.809 32.600 0.083 0.000 1.365 193 M HN -0.070 nan 8.290 nan 0.000 0.411 194 S N -0.125 115.712 115.700 0.229 0.000 2.400 194 S HA -0.156 4.302 4.470 -0.020 0.000 0.232 194 S C 1.753 176.465 174.600 0.187 0.000 1.025 194 S CA 1.181 59.520 58.200 0.231 0.000 0.993 194 S CB -0.321 62.975 63.200 0.160 0.000 0.808 194 S HN 0.396 nan 8.310 nan 0.000 0.478 195 R N 0.542 121.135 120.500 0.155 0.000 2.127 195 R HA -0.022 4.306 4.340 -0.020 0.000 0.238 195 R C 1.976 178.336 176.300 0.101 0.000 1.134 195 R CA 0.929 57.097 56.100 0.115 0.000 0.975 195 R CB -0.463 29.898 30.300 0.103 0.000 0.865 195 R HN 0.257 nan 8.270 nan 0.000 0.447 196 V N -0.680 119.316 119.914 0.135 0.000 2.346 196 V HA 0.001 4.109 4.120 -0.020 0.000 0.244 196 V C 0.772 176.847 176.094 -0.031 0.000 1.037 196 V CA 1.257 63.591 62.300 0.058 0.000 1.029 196 V CB -0.230 31.647 31.823 0.090 0.000 0.663 196 V HN 0.248 nan 8.190 nan 0.000 0.454 197 R N 0.332 120.859 120.500 0.044 0.000 2.560 197 R HA 0.287 4.615 4.340 -0.020 0.000 0.267 197 R C -3.122 173.368 176.300 0.316 0.000 1.150 197 R CA -1.418 54.668 56.100 -0.023 0.000 0.997 197 R CB 2.200 32.159 30.300 -0.568 0.000 1.250 197 R HN 0.018 nan 8.270 nan 0.000 0.433 198 P HA 0.002 nan 4.420 nan 0.000 0.266 198 P C -0.488 177.041 177.300 0.383 0.000 1.195 198 P CA -0.100 63.158 63.100 0.263 0.000 0.768 198 P CB 0.963 32.766 31.700 0.171 0.000 0.838 199 V N -0.027 120.068 119.914 0.301 0.000 3.046 199 V HA 0.578 4.686 4.120 -0.020 0.000 0.316 199 V C -0.186 176.038 176.094 0.217 0.000 1.104 199 V CA -1.268 61.182 62.300 0.250 0.000 1.006 199 V CB 2.155 34.015 31.823 0.062 0.000 1.058 199 V HN 0.184 nan 8.190 nan 0.000 0.440 200 K N 1.743 122.310 120.400 0.278 0.000 2.249 200 K HA 0.752 5.060 4.320 -0.020 0.000 0.280 200 K C 0.273 176.990 176.600 0.196 0.000 1.033 200 K CA 0.758 57.195 56.287 0.251 0.000 0.946 200 K CB 0.792 33.513 32.500 0.368 0.000 1.005 200 K HN 1.613 nan 8.250 nan 0.000 0.469 201 G N 0.912 109.794 108.800 0.137 0.000 2.333 201 G HA2 0.031 3.979 3.960 -0.020 0.000 0.330 201 G HA3 0.031 3.979 3.960 -0.020 0.000 0.330 201 G C -1.608 173.312 174.900 0.032 0.000 1.465 201 G CA -1.183 43.990 45.100 0.121 0.000 0.996 201 G HN 0.231 nan 8.290 nan 0.000 0.655 202 L N 1.796 123.003 121.223 -0.028 0.000 2.540 202 L HA 0.276 4.604 4.340 -0.020 0.000 0.276 202 L C -1.191 175.488 176.870 -0.318 0.000 1.212 202 L CA -1.031 53.644 54.840 -0.275 0.000 0.893 202 L CB 0.077 41.836 42.059 -0.502 0.000 1.138 202 L HN 0.376 nan 8.230 nan 0.000 0.491 203 P HA 0.005 nan 4.420 nan 0.000 0.220 203 P C -0.704 176.520 177.300 -0.127 0.000 1.806 203 P CA -0.493 62.524 63.100 -0.138 0.000 0.976 203 P CB -0.433 31.214 31.700 -0.089 0.000 1.952 204 W N 1.249 122.561 121.300 0.019 0.000 2.257 204 W HA 0.051 4.702 4.660 -0.015 0.000 0.337 204 W C 1.178 177.703 176.519 0.010 0.000 1.321 204 W CA 0.005 57.352 57.345 0.002 0.000 1.267 204 W CB 0.191 29.639 29.460 -0.019 0.000 1.187 204 W HN 0.225 nan 8.180 nan 0.000 0.565 205 D N 1.725 122.291 120.400 0.276 0.000 2.496 205 D HA 0.103 4.731 4.640 -0.020 0.000 0.283 205 D C 1.375 177.761 176.300 0.144 0.000 1.214 205 D CA -0.502 53.604 54.000 0.176 0.000 1.089 205 D CB 0.508 41.393 40.800 0.142 0.000 1.141 205 D HN 0.381 nan 8.370 nan 0.000 0.580 206 I N -2.249 118.367 120.570 0.077 0.000 3.241 206 I HA 0.227 4.385 4.170 -0.020 0.000 0.280 206 I C 1.060 177.220 176.117 0.072 0.000 1.320 206 I CA 0.580 61.908 61.300 0.046 0.000 1.413 206 I CB -0.499 37.469 38.000 -0.052 0.000 1.060 206 I HN 0.209 nan 8.210 nan 0.000 0.500 207 G N 0.916 109.731 108.800 0.025 0.000 3.502 207 G HA2 0.473 4.421 3.960 -0.020 0.000 0.267 207 G HA3 0.473 4.421 3.960 -0.020 0.000 0.267 207 G C 0.840 175.544 174.900 -0.326 0.000 1.090 207 G CA 0.246 45.307 45.100 -0.065 0.000 0.795 207 G HN 0.482 nan 8.290 nan 0.000 0.535 208 A N 0.882 123.350 122.820 -0.588 0.000 3.033 208 A HA 0.666 4.974 4.320 -0.020 0.000 0.250 208 A C -0.128 176.432 177.584 -1.707 0.000 1.633 208 A CA -0.153 51.021 52.037 -1.439 0.000 1.290 208 A CB -0.627 17.335 19.000 -1.730 0.000 1.048 208 A HN 0.523 nan 8.150 nan 0.000 0.648 209 I N -1.038 118.736 120.570 -1.327 0.000 2.785 209 I HA 0.511 4.669 4.170 -0.020 0.000 0.293 209 I C -1.147 174.467 176.117 -0.838 0.000 1.446 209 I CA 0.063 60.744 61.300 -1.033 0.000 1.028 209 I CB 1.965 39.476 38.000 -0.814 0.000 1.349 209 I HN 0.147 nan 8.210 nan 0.000 0.438 210 S N 2.800 117.897 115.700 -1.005 0.000 2.611 210 S HA 0.673 5.131 4.470 -0.020 0.000 0.268 210 S C -1.418 172.329 174.600 -1.422 0.000 1.156 210 S CA -0.642 56.736 58.200 -1.370 0.000 0.817 210 S CB 2.318 64.391 63.200 -1.879 0.000 1.122 210 S HN 0.659 nan 8.310 nan 0.000 0.466 211 T N 1.322 115.135 114.554 -1.235 0.000 2.916 211 T HA 0.855 5.193 4.350 -0.020 0.000 0.298 211 T C -1.009 173.466 174.700 -0.375 0.000 1.031 211 T CA -0.492 61.095 62.100 -0.854 0.000 0.993 211 T CB 1.687 69.685 68.868 -1.451 0.000 1.045 211 T HN 0.950 nan 8.240 nan 0.000 0.454 212 A N 2.291 124.906 122.820 -0.341 0.000 2.572 212 A HA 0.823 5.131 4.320 -0.020 0.000 0.295 212 A C -0.843 176.268 177.584 -0.788 0.000 1.072 212 A CA -0.957 50.674 52.037 -0.677 0.000 0.691 212 A CB 1.495 19.730 19.000 -1.275 0.000 1.291 212 A HN 0.768 nan 8.150 nan 0.000 0.404 213 R N 0.796 120.935 120.500 -0.601 0.000 2.234 213 R HA 0.412 4.740 4.340 -0.020 0.000 0.324 213 R C -1.567 174.413 176.300 -0.533 0.000 1.054 213 R CA -0.046 55.816 56.100 -0.396 0.000 0.912 213 R CB 0.439 30.629 30.300 -0.183 0.000 1.030 213 R HN 0.662 nan 8.270 nan 0.000 0.455 214 W N 2.539 123.737 121.300 -0.170 0.000 2.520 214 W HA 0.531 5.178 4.660 -0.022 0.000 0.323 214 W C 0.318 176.692 176.519 -0.242 0.000 1.062 214 W CA -0.853 56.355 57.345 -0.229 0.000 1.215 214 W CB 2.081 31.385 29.460 -0.260 0.000 1.340 214 W HN 0.665 nan 8.180 nan 0.000 0.516 215 G N 0.818 109.590 108.800 -0.047 0.000 2.530 215 G HA2 0.735 4.683 3.960 -0.020 0.000 0.316 215 G HA3 0.735 4.683 3.960 -0.020 0.000 0.316 215 G C -0.652 173.953 174.900 -0.491 0.000 1.298 215 G CA -0.337 44.655 45.100 -0.179 0.000 0.948 215 G HN 0.840 nan 8.290 nan 0.000 0.486 216 G N -0.513 108.003 108.800 -0.473 0.000 2.341 216 G HA2 0.671 4.619 3.960 -0.020 0.000 0.299 216 G HA3 0.671 4.619 3.960 -0.020 0.000 0.299 216 G C -0.793 173.980 174.900 -0.212 0.000 1.274 216 G CA 0.134 44.769 45.100 -0.775 0.000 0.853 216 G HN 1.469 nan 8.290 nan 0.000 0.493 217 A N -0.059 122.703 122.820 -0.097 0.000 2.401 217 A HA 0.679 4.987 4.320 -0.020 0.000 0.259 217 A C 0.707 178.223 177.584 -0.113 0.000 1.103 217 A CA -0.183 51.837 52.037 -0.028 0.000 0.789 217 A CB 0.155 19.083 19.000 -0.120 0.000 1.035 217 A HN 0.630 nan 8.150 nan 0.000 0.491 218 R N 1.333 121.788 120.500 -0.075 0.000 2.489 218 R HA 0.067 4.395 4.340 -0.020 0.000 0.287 218 R C 1.110 177.306 176.300 -0.173 0.000 1.053 218 R CA -0.425 55.616 56.100 -0.099 0.000 1.036 218 R CB 0.296 30.547 30.300 -0.081 0.000 0.966 218 R HN 0.746 nan 8.270 nan 0.000 0.432 219 L N 4.610 125.734 121.223 -0.165 0.000 2.083 219 L HA -0.189 4.139 4.340 -0.020 0.000 0.209 219 L C 2.385 179.167 176.870 -0.148 0.000 1.083 219 L CA 1.829 56.572 54.840 -0.161 0.000 0.752 219 L CB -0.529 41.458 42.059 -0.120 0.000 0.899 219 L HN 0.631 nan 8.230 nan 0.000 0.433 220 R N -0.470 119.950 120.500 -0.133 0.000 2.113 220 R HA -0.224 4.104 4.340 -0.020 0.000 0.244 220 R C 1.828 178.090 176.300 -0.062 0.000 1.142 220 R CA 2.243 58.275 56.100 -0.114 0.000 0.953 220 R CB -0.533 29.709 30.300 -0.096 0.000 0.860 220 R HN 0.446 nan 8.270 nan 0.000 0.438 221 D N -0.136 120.226 120.400 -0.062 0.000 2.144 221 D HA -0.103 4.525 4.640 -0.020 0.000 0.200 221 D C 2.010 178.322 176.300 0.020 0.000 0.978 221 D CA 1.144 55.164 54.000 0.033 0.000 0.833 221 D CB -0.118 40.747 40.800 0.108 0.000 0.961 221 D HN 0.141 nan 8.370 nan 0.000 0.470 222 V N 1.136 120.879 119.914 -0.285 0.000 2.358 222 V HA -0.191 3.917 4.120 -0.020 0.000 0.246 222 V C 2.631 178.769 176.094 0.073 0.000 1.047 222 V CA 1.080 63.194 62.300 -0.310 0.000 1.035 222 V CB -0.393 31.169 31.823 -0.434 0.000 0.658 222 V HN 0.193 nan 8.190 nan 0.000 0.452 223 L N -0.810 120.438 121.223 0.043 0.000 2.093 223 L HA -0.152 4.176 4.340 -0.020 0.000 0.208 223 L C 2.387 179.421 176.870 0.274 0.000 1.085 223 L CA 1.351 56.284 54.840 0.156 0.000 0.755 223 L CB -0.490 41.549 42.059 -0.033 0.000 0.904 223 L HN 0.308 nan 8.230 nan 0.000 0.435 224 L N -0.978 120.358 121.223 0.188 0.000 2.046 224 L HA -0.261 4.067 4.340 -0.020 0.000 0.208 224 L C 2.672 179.675 176.870 0.222 0.000 1.077 224 L CA 1.237 56.192 54.840 0.192 0.000 0.747 224 L CB -0.755 41.390 42.059 0.145 0.000 0.896 224 L HN 0.301 nan 8.230 nan 0.000 0.432 225 H N 0.372 119.564 119.070 0.202 0.000 2.387 225 H HA -0.112 4.432 4.556 -0.020 0.000 0.299 225 H C 2.073 177.496 175.328 0.158 0.000 1.090 225 H CA 1.325 57.502 56.048 0.216 0.000 1.332 225 H CB 0.087 30.095 29.762 0.410 0.000 1.386 225 H HN 0.273 nan 8.280 nan 0.000 0.516 226 A N -0.853 122.024 122.820 0.095 0.000 2.172 226 A HA 0.188 4.496 4.320 -0.020 0.000 0.216 226 A C 2.077 179.587 177.584 -0.124 0.000 1.154 226 A CA 1.211 53.249 52.037 0.001 0.000 0.701 226 A CB -0.724 18.409 19.000 0.221 0.000 0.789 226 A HN 0.847 nan 8.150 nan 0.000 0.465 227 G N -2.901 105.858 108.800 -0.067 0.000 2.168 227 G HA2 -0.173 3.775 3.960 -0.020 0.000 0.197 227 G HA3 -0.173 3.775 3.960 -0.020 0.000 0.197 227 G C -0.022 174.773 174.900 -0.176 0.000 0.997 227 G CA -0.161 44.850 45.100 -0.150 0.000 0.658 227 G HN 0.267 nan 8.290 nan 0.000 0.513 228 F N 2.536 122.489 119.950 0.006 0.000 2.450 228 F HA 0.493 5.010 4.527 -0.018 0.000 0.339 228 F C -0.535 175.282 175.800 0.028 0.000 1.146 228 F CA -1.407 56.603 58.000 0.018 0.000 1.267 228 F CB 0.608 39.667 39.000 0.098 0.000 1.178 228 F HN -0.053 nan 8.300 nan 0.000 0.585 229 P HA 0.105 nan 4.420 nan 0.000 0.277 229 P C 0.127 177.529 177.300 0.170 0.000 1.271 229 P CA -0.305 62.868 63.100 0.123 0.000 0.795 229 P CB 0.858 32.583 31.700 0.043 0.000 1.101 230 E N -0.165 120.097 120.200 0.103 0.000 2.130 230 E HA -0.159 4.179 4.350 -0.020 0.000 0.196 230 E C 0.291 176.982 176.600 0.151 0.000 0.998 230 E CA 1.541 57.994 56.400 0.089 0.000 0.806 230 E CB 0.242 29.973 29.700 0.052 0.000 0.738 230 E HN 0.565 nan 8.360 nan 0.000 0.459 231 E N -0.105 120.179 120.200 0.140 0.000 2.278 231 E HA 0.366 4.704 4.350 -0.020 0.000 0.272 231 E C -1.148 175.443 176.600 -0.015 0.000 0.890 231 E CA -0.268 56.202 56.400 0.117 0.000 0.770 231 E CB 1.453 31.187 29.700 0.058 0.000 1.212 231 E HN -0.073 nan 8.360 nan 0.000 0.415 232 L N 2.459 123.578 121.223 -0.174 0.000 2.352 232 L HA 0.389 4.717 4.340 -0.020 0.000 0.269 232 L C -0.086 176.679 176.870 -0.175 0.000 1.034 232 L CA -0.931 53.645 54.840 -0.440 0.000 0.806 232 L CB 1.578 42.897 42.059 -1.233 0.000 1.244 232 L HN 0.444 nan 8.230 nan 0.000 0.447 233 Q N 1.122 120.875 119.800 -0.078 0.000 2.295 233 Q HA 0.548 4.876 4.340 -0.020 0.000 0.259 233 Q C 0.038 176.204 176.000 0.276 0.000 0.976 233 Q CA 0.937 56.794 55.803 0.089 0.000 0.923 233 Q CB 1.061 29.847 28.738 0.079 0.000 1.185 233 Q HN 0.746 nan 8.270 nan 0.000 0.410 234 G N 3.126 112.046 108.800 0.200 0.000 2.472 234 G HA2 -0.126 3.822 3.960 -0.020 0.000 0.205 234 G HA3 -0.126 3.822 3.960 -0.020 0.000 0.205 234 G C -1.422 173.580 174.900 0.171 0.000 1.270 234 G CA -0.624 44.573 45.100 0.161 0.000 0.974 234 G HN 0.556 nan 8.290 nan 0.000 0.542 235 E N -0.043 120.167 120.200 0.017 0.000 2.081 235 E HA 0.556 4.894 4.350 -0.020 0.000 0.276 235 E C -0.909 175.546 176.600 -0.242 0.000 0.950 235 E CA -0.269 56.098 56.400 -0.055 0.000 0.776 235 E CB 0.876 30.547 29.700 -0.048 0.000 1.094 235 E HN 0.442 nan 8.360 nan 0.000 0.402 236 W N 1.483 122.597 121.300 -0.311 0.000 2.736 236 W HA 0.411 5.058 4.660 -0.023 0.000 0.355 236 W C 0.524 176.730 176.519 -0.521 0.000 1.102 236 W CA -0.372 56.792 57.345 -0.301 0.000 1.164 236 W CB 1.154 30.398 29.460 -0.359 0.000 1.422 236 W HN 0.333 nan 8.180 nan 0.000 0.572 237 H N 0.050 119.247 119.070 0.211 0.000 2.895 237 H HA 0.520 5.063 4.556 -0.022 0.000 0.373 237 H C -1.304 174.044 175.328 0.033 0.000 1.174 237 H CA -0.877 55.221 56.048 0.082 0.000 1.144 237 H CB 1.984 31.732 29.762 -0.023 0.000 1.793 237 H HN 0.012 nan 8.280 nan 0.000 0.551 238 V N 2.387 122.289 119.914 -0.020 0.000 2.347 238 V HA 0.153 4.261 4.120 -0.020 0.000 0.280 238 V C 0.186 175.903 176.094 -0.628 0.000 1.021 238 V CA -0.454 61.684 62.300 -0.271 0.000 0.847 238 V CB 0.666 32.299 31.823 -0.315 0.000 0.990 238 V HN 0.763 nan 8.190 nan 0.000 0.444 239 C N 5.859 124.877 119.300 -0.470 0.000 2.365 239 C HA 0.729 5.177 4.460 -0.020 0.000 0.351 239 C C -0.234 174.478 174.990 -0.462 0.000 1.240 239 C CA -0.759 57.991 59.018 -0.447 0.000 2.062 239 C CB 0.056 27.700 27.740 -0.160 0.000 2.387 239 C HN 0.656 nan 8.230 nan 0.000 0.537 240 F N 1.202 121.159 119.950 0.012 0.000 2.532 240 F HA 0.545 5.058 4.527 -0.023 0.000 0.321 240 F C 0.350 176.168 175.800 0.030 0.000 1.089 240 F CA -0.842 57.167 58.000 0.016 0.000 0.926 240 F CB 1.009 40.010 39.000 0.002 0.000 1.168 240 F HN 0.541 nan 8.300 nan 0.000 0.459 241 E N 0.676 121.024 120.200 0.247 0.000 2.248 241 E HA 0.605 4.943 4.350 -0.020 0.000 0.267 241 E C -0.214 176.513 176.600 0.213 0.000 0.877 241 E CA -0.922 55.591 56.400 0.188 0.000 0.759 241 E CB 2.547 32.332 29.700 0.141 0.000 1.182 241 E HN 0.801 nan 8.360 nan 0.000 0.418 242 G N 1.044 109.991 108.800 0.246 0.000 2.511 242 G HA2 0.329 4.277 3.960 -0.020 0.000 0.316 242 G HA3 0.329 4.277 3.960 -0.020 0.000 0.316 242 G C 0.449 175.490 174.900 0.235 0.000 1.210 242 G CA -0.542 44.730 45.100 0.286 0.000 0.969 242 G HN 0.475 nan 8.290 nan 0.000 0.492 243 L N -0.098 121.272 121.223 0.245 0.000 2.418 243 L HA 0.116 4.444 4.340 -0.020 0.000 0.218 243 L C 0.605 177.494 176.870 0.031 0.000 1.125 243 L CA 0.053 54.972 54.840 0.132 0.000 0.835 243 L CB -0.222 41.915 42.059 0.131 0.000 0.953 243 L HN 0.537 nan 8.230 nan 0.000 0.454 244 D N 0.922 121.332 120.400 0.016 0.000 2.351 244 D HA 0.373 5.001 4.640 -0.020 0.000 0.251 244 D C -0.198 176.129 176.300 0.045 0.000 1.137 244 D CA -0.020 53.937 54.000 -0.072 0.000 0.879 244 D CB 1.670 42.373 40.800 -0.161 0.000 1.181 244 D HN 0.007 nan 8.370 nan 0.000 0.448 245 A N 2.355 125.190 122.820 0.025 0.000 2.498 245 A HA 0.520 4.828 4.320 -0.020 0.000 0.298 245 A C -0.607 177.029 177.584 0.087 0.000 1.075 245 A CA -0.949 51.142 52.037 0.090 0.000 0.714 245 A CB 1.307 20.349 19.000 0.070 0.000 1.299 245 A HN 0.677 nan 8.150 nan 0.000 0.407 246 D N 1.364 121.856 120.400 0.153 0.000 2.384 246 D HA 0.341 4.969 4.640 -0.020 0.000 0.244 246 D C -1.886 174.453 176.300 0.065 0.000 1.251 246 D CA -1.265 52.814 54.000 0.132 0.000 0.961 246 D CB -0.166 40.743 40.800 0.180 0.000 1.116 246 D HN 0.122 nan 8.370 nan 0.000 0.484 247 P HA -0.018 nan 4.420 nan 0.000 0.217 247 P C 1.406 178.718 177.300 0.020 0.000 1.148 247 P CA 1.866 64.980 63.100 0.023 0.000 0.828 247 P CB -0.077 31.638 31.700 0.025 0.000 0.783 248 G N -1.818 106.997 108.800 0.024 0.000 2.848 248 G HA2 0.210 4.158 3.960 -0.020 0.000 0.208 248 G HA3 0.210 4.158 3.960 -0.020 0.000 0.208 248 G C 1.092 176.006 174.900 0.024 0.000 1.152 248 G CA 0.511 45.621 45.100 0.015 0.000 0.789 248 G HN 0.454 nan 8.290 nan 0.000 0.531 249 G N -1.590 107.234 108.800 0.040 0.000 2.159 249 G HA2 0.132 4.080 3.960 -0.020 0.000 0.227 249 G HA3 0.132 4.080 3.960 -0.020 0.000 0.227 249 G C 0.390 175.332 174.900 0.070 0.000 0.986 249 G CA 0.123 45.250 45.100 0.045 0.000 0.651 249 G HN 1.317 nan 8.290 nan 0.000 0.523 250 A N 1.562 124.440 122.820 0.096 0.000 2.309 250 A HA 0.734 5.043 4.320 -0.020 0.000 0.290 250 A C -1.290 176.432 177.584 0.229 0.000 1.206 250 A CA -1.015 51.105 52.037 0.137 0.000 0.850 250 A CB 0.708 19.773 19.000 0.108 0.000 1.118 250 A HN 0.229 nan 8.150 nan 0.000 0.523 251 P HA 0.072 nan 4.420 nan 0.000 0.274 251 P C -0.652 176.829 177.300 0.301 0.000 1.231 251 P CA -0.134 63.097 63.100 0.219 0.000 0.790 251 P CB 0.442 32.240 31.700 0.163 0.000 0.951 252 Y N 1.357 121.698 120.300 0.069 0.000 2.610 252 Y HA 0.376 4.913 4.550 -0.022 0.000 0.332 252 Y C 0.629 176.574 175.900 0.074 0.000 1.201 252 Y CA 1.384 59.386 58.100 -0.163 0.000 1.465 252 Y CB 0.036 38.290 38.460 -0.343 0.000 1.283 252 Y HN 0.601 nan 8.280 nan 0.000 0.563 253 G N 2.631 111.058 108.800 -0.621 0.000 2.718 253 G HA2 0.785 4.733 3.960 -0.020 0.000 0.295 253 G HA3 0.785 4.733 3.960 -0.020 0.000 0.295 253 G C -2.069 172.640 174.900 -0.318 0.000 1.421 253 G CA -0.331 44.629 45.100 -0.233 0.000 0.902 253 G HN 1.033 nan 8.290 nan 0.000 0.501 254 A N -0.033 122.759 122.820 -0.045 0.000 2.564 254 A HA 0.984 5.292 4.320 -0.020 0.000 0.291 254 A C -0.364 177.238 177.584 0.029 0.000 1.102 254 A CA 0.103 52.155 52.037 0.025 0.000 0.660 254 A CB 1.412 20.475 19.000 0.106 0.000 1.283 254 A HN 2.324 nan 8.150 nan 0.000 0.430 255 S N -0.732 114.966 115.700 -0.003 0.000 2.579 255 S HA 0.837 5.295 4.470 -0.020 0.000 0.272 255 S C -0.682 173.920 174.600 0.003 0.000 1.141 255 S CA -0.171 57.950 58.200 -0.132 0.000 0.843 255 S CB 1.102 64.217 63.200 -0.142 0.000 1.122 255 S HN 1.961 nan 8.310 nan 0.000 0.468 256 I N -2.421 118.139 120.570 -0.017 0.000 3.002 256 I HA 0.747 4.905 4.170 -0.020 0.000 0.310 256 I C -3.180 173.000 176.117 0.106 0.000 1.087 256 I CA -3.246 58.106 61.300 0.086 0.000 1.017 256 I CB 1.933 39.999 38.000 0.111 0.000 1.226 256 I HN 0.301 nan 8.210 nan 0.000 0.443 257 P HA 0.040 nan 4.420 nan 0.000 0.268 257 P C -0.061 177.241 177.300 0.003 0.000 1.205 257 P CA 0.165 63.263 63.100 -0.004 0.000 0.771 257 P CB 0.300 31.999 31.700 -0.002 0.000 0.858 258 Y N 3.475 123.696 120.300 -0.132 0.000 2.139 258 Y HA -0.285 4.252 4.550 -0.021 0.000 0.282 258 Y C 2.374 178.233 175.900 -0.068 0.000 1.179 258 Y CA 2.716 60.760 58.100 -0.093 0.000 1.161 258 Y CB -0.943 37.484 38.460 -0.055 0.000 0.970 258 Y HN 0.504 nan 8.280 nan 0.000 0.511 259 G N -0.350 108.489 108.800 0.065 0.000 2.440 259 G HA2 -0.335 3.613 3.960 -0.020 0.000 0.218 259 G HA3 -0.335 3.613 3.960 -0.020 0.000 0.218 259 G C 1.791 176.657 174.900 -0.057 0.000 1.154 259 G CA 0.980 46.088 45.100 0.013 0.000 0.767 259 G HN 0.429 nan 8.290 nan 0.000 0.552 260 R N 0.497 120.970 120.500 -0.044 0.000 2.090 260 R HA 0.145 4.473 4.340 -0.020 0.000 0.228 260 R C 2.829 179.071 176.300 -0.096 0.000 1.110 260 R CA 1.260 57.334 56.100 -0.043 0.000 0.973 260 R CB -0.367 29.927 30.300 -0.010 0.000 0.869 260 R HN 0.257 nan 8.270 nan 0.000 0.440 261 A N 1.023 123.757 122.820 -0.145 0.000 1.978 261 A HA -0.108 4.200 4.320 -0.020 0.000 0.220 261 A C 1.975 179.407 177.584 -0.253 0.000 1.170 261 A CA 0.969 52.892 52.037 -0.190 0.000 0.636 261 A CB -0.259 18.595 19.000 -0.244 0.000 0.810 261 A HN 0.310 nan 8.150 nan 0.000 0.448 262 L N -0.360 120.667 121.223 -0.327 0.000 2.529 262 L HA 0.096 4.424 4.340 -0.020 0.000 0.223 262 L C 1.301 178.090 176.870 -0.135 0.000 1.113 262 L CA 0.727 55.401 54.840 -0.276 0.000 0.861 262 L CB -0.683 41.155 42.059 -0.367 0.000 1.012 262 L HN 0.445 nan 8.230 nan 0.000 0.461 263 S N 0.809 116.452 115.700 -0.095 0.000 2.510 263 S HA 0.144 4.602 4.470 -0.020 0.000 0.279 263 S C -1.242 173.344 174.600 -0.023 0.000 1.284 263 S CA -1.068 57.111 58.200 -0.035 0.000 1.059 263 S CB 1.283 64.484 63.200 0.001 0.000 0.901 263 S HN -0.035 nan 8.310 nan 0.000 0.491 264 P HA -0.068 nan 4.420 nan 0.000 0.215 264 P C 1.319 178.640 177.300 0.035 0.000 1.157 264 P CA 1.660 64.751 63.100 -0.014 0.000 0.874 264 P CB -0.063 31.630 31.700 -0.012 0.000 0.790 265 A N -0.510 122.358 122.820 0.079 0.000 2.121 265 A HA 0.047 4.355 4.320 -0.020 0.000 0.218 265 A C 2.154 179.922 177.584 0.307 0.000 1.154 265 A CA 1.573 53.711 52.037 0.168 0.000 0.679 265 A CB -1.276 17.803 19.000 0.131 0.000 0.795 265 A HN 0.214 nan 8.150 nan 0.000 0.458 266 A N -1.393 121.536 122.820 0.181 0.000 2.178 266 A HA 0.220 4.528 4.320 -0.020 0.000 0.211 266 A C 0.682 178.181 177.584 -0.142 0.000 1.157 266 A CA 0.865 52.973 52.037 0.119 0.000 0.780 266 A CB -0.077 18.936 19.000 0.021 0.000 0.828 266 A HN 0.374 nan 8.150 nan 0.000 0.476 267 D N -1.063 119.316 120.400 -0.036 0.000 2.870 267 D HA -0.123 4.505 4.640 -0.020 0.000 0.228 267 D C -0.273 175.897 176.300 -0.217 0.000 1.147 267 D CA 0.934 54.895 54.000 -0.066 0.000 0.757 267 D CB -1.916 38.852 40.800 -0.052 0.000 1.091 267 D HN 0.226 nan 8.370 nan 0.000 0.429 268 V N 1.110 120.898 119.914 -0.210 0.000 2.521 268 V HA 0.163 4.271 4.120 -0.020 0.000 0.286 268 V C 1.078 177.045 176.094 -0.211 0.000 1.034 268 V CA 0.093 62.247 62.300 -0.243 0.000 1.045 268 V CB 1.180 32.890 31.823 -0.187 0.000 0.974 268 V HN 0.094 nan 8.190 nan 0.000 0.480 269 L N 5.647 126.703 121.223 -0.277 0.000 2.334 269 L HA 0.566 4.894 4.340 -0.020 0.000 0.273 269 L C -0.430 176.247 176.870 -0.321 0.000 1.013 269 L CA -0.756 53.927 54.840 -0.262 0.000 0.816 269 L CB 2.063 43.960 42.059 -0.271 0.000 1.278 269 L HN 0.454 nan 8.230 nan 0.000 0.431 270 L N 3.023 124.082 121.223 -0.274 0.000 2.314 270 L HA 0.446 4.774 4.340 -0.020 0.000 0.275 270 L C 0.276 176.972 176.870 -0.290 0.000 1.068 270 L CA -0.346 54.335 54.840 -0.265 0.000 0.894 270 L CB 1.028 42.982 42.059 -0.176 0.000 1.275 270 L HN 0.610 nan 8.230 nan 0.000 0.432 271 A N 2.588 125.199 122.820 -0.348 0.000 2.328 271 A HA 0.449 4.757 4.320 -0.020 0.000 0.284 271 A C -0.047 177.366 177.584 -0.285 0.000 1.160 271 A CA -0.269 51.537 52.037 -0.385 0.000 0.818 271 A CB 0.189 19.025 19.000 -0.273 0.000 1.087 271 A HN 0.714 nan 8.150 nan 0.000 0.504 272 Y N -0.464 119.807 120.300 -0.048 0.000 2.527 272 Y HA 0.500 5.039 4.550 -0.018 0.000 0.247 272 Y C 0.101 176.005 175.900 0.005 0.000 1.138 272 Y CA -0.650 57.417 58.100 -0.054 0.000 1.228 272 Y CB -0.112 38.309 38.460 -0.065 0.000 1.252 272 Y HN 0.565 nan 8.280 nan 0.000 0.531 273 E N 1.802 122.012 120.200 0.017 0.000 2.293 273 E HA 0.544 4.882 4.350 -0.020 0.000 0.270 273 E C -1.577 175.012 176.600 -0.018 0.000 0.879 273 E CA -0.985 55.447 56.400 0.052 0.000 0.756 273 E CB 2.763 32.507 29.700 0.073 0.000 1.208 273 E HN 0.241 nan 8.360 nan 0.000 0.428 274 M N 3.455 122.993 119.600 -0.103 0.000 2.165 274 M HA 0.311 4.779 4.480 -0.020 0.000 0.283 274 M C -1.181 174.906 176.300 -0.355 0.000 0.978 274 M CA -0.330 54.759 55.300 -0.352 0.000 0.948 274 M CB 1.038 33.405 32.600 -0.388 0.000 1.599 274 M HN 0.442 nan 8.290 nan 0.000 0.450 275 N N 3.628 122.070 118.700 -0.430 0.000 2.716 275 N HA -0.198 4.530 4.740 -0.020 0.000 0.250 275 N C 0.676 176.091 175.510 -0.157 0.000 1.033 275 N CA 1.812 54.695 53.050 -0.278 0.000 0.727 275 N CB -1.249 37.076 38.487 -0.269 0.000 0.950 275 N HN 1.221 nan 8.380 nan 0.000 0.541 276 G N -2.411 106.315 108.800 -0.123 0.000 2.179 276 G HA2 -0.330 3.618 3.960 -0.020 0.000 0.260 276 G HA3 -0.330 3.618 3.960 -0.020 0.000 0.260 276 G C 0.266 175.147 174.900 -0.033 0.000 0.977 276 G CA 1.313 46.377 45.100 -0.059 0.000 0.641 276 G HN 1.137 nan 8.290 nan 0.000 0.533 277 T N -1.955 112.572 114.554 -0.046 0.000 2.926 277 T HA 0.680 5.018 4.350 -0.020 0.000 0.289 277 T C 0.108 174.818 174.700 0.017 0.000 1.054 277 T CA 0.079 62.170 62.100 -0.016 0.000 1.015 277 T CB 2.269 71.117 68.868 -0.034 0.000 1.167 277 T HN 0.844 nan 8.240 nan 0.000 0.526 278 E N 1.370 121.602 120.200 0.053 0.000 2.398 278 E HA 0.176 4.514 4.350 -0.020 0.000 0.263 278 E C -0.388 176.285 176.600 0.123 0.000 1.046 278 E CA -0.772 55.706 56.400 0.130 0.000 0.908 278 E CB 0.482 30.292 29.700 0.184 0.000 0.963 278 E HN 0.606 nan 8.360 nan 0.000 0.431 279 L N 3.861 125.203 121.223 0.198 0.000 2.628 279 L HA 0.027 4.355 4.340 -0.020 0.000 0.274 279 L C -1.880 175.105 176.870 0.190 0.000 1.209 279 L CA -1.115 53.826 54.840 0.168 0.000 0.930 279 L CB 0.026 42.179 42.059 0.156 0.000 1.183 279 L HN 0.530 nan 8.230 nan 0.000 0.492 280 P HA 0.108 nan 4.420 nan 0.000 0.272 280 P C 0.286 177.661 177.300 0.126 0.000 1.240 280 P CA -0.306 62.833 63.100 0.065 0.000 0.791 280 P CB 0.567 32.329 31.700 0.104 0.000 0.978 281 R N 0.605 121.157 120.500 0.087 0.000 2.083 281 R HA -0.159 4.169 4.340 -0.020 0.000 0.237 281 R C 1.426 177.921 176.300 0.324 0.000 1.137 281 R CA 1.633 57.880 56.100 0.245 0.000 0.951 281 R CB -0.713 29.659 30.300 0.119 0.000 0.851 281 R HN 0.521 nan 8.270 nan 0.000 0.434 282 D N -0.396 120.054 120.400 0.083 0.000 2.265 282 D HA -0.121 4.507 4.640 -0.020 0.000 0.208 282 D C 1.138 177.215 176.300 -0.372 0.000 0.977 282 D CA 1.155 55.119 54.000 -0.061 0.000 0.871 282 D CB 0.007 40.623 40.800 -0.307 0.000 0.925 282 D HN 0.379 nan 8.370 nan 0.000 0.485 283 H N -1.824 117.170 119.070 -0.126 0.000 2.542 283 H HA 0.380 4.924 4.556 -0.020 0.000 0.283 283 H C 1.297 176.310 175.328 -0.524 0.000 1.059 283 H CA 0.710 56.556 56.048 -0.336 0.000 1.162 283 H CB 1.241 30.826 29.762 -0.295 0.000 1.539 283 H HN 0.171 nan 8.280 nan 0.000 0.543 284 G N 0.980 109.405 108.800 -0.625 0.000 2.198 284 G HA2 -0.232 3.716 3.960 -0.020 0.000 0.156 284 G HA3 -0.232 3.716 3.960 -0.020 0.000 0.156 284 G C -0.033 174.597 174.900 -0.450 0.000 1.012 284 G CA -0.511 43.919 45.100 -1.116 0.000 0.692 284 G HN 0.270 nan 8.290 nan 0.000 0.492 285 F N 2.970 122.837 119.950 -0.138 0.000 2.604 285 F HA 0.341 4.855 4.527 -0.020 0.000 0.393 285 F C -0.436 175.387 175.800 0.039 0.000 1.043 285 F CA -0.079 57.910 58.000 -0.019 0.000 1.227 285 F CB 1.055 40.078 39.000 0.038 0.000 1.016 285 F HN 0.017 nan 8.300 nan 0.000 0.556 286 P HA 0.083 nan 4.420 nan 0.000 0.252 286 P C -0.710 176.267 177.300 -0.538 0.000 1.211 286 P CA 0.539 62.862 63.100 -1.294 0.000 0.824 286 P CB 0.760 31.518 31.700 -1.569 0.000 1.077 287 V N 1.369 121.033 119.914 -0.418 0.000 2.760 287 V HA 0.460 4.568 4.120 -0.020 0.000 0.309 287 V C -0.046 175.900 176.094 -0.247 0.000 1.077 287 V CA -0.800 61.365 62.300 -0.224 0.000 0.910 287 V CB 2.734 34.503 31.823 -0.090 0.000 1.008 287 V HN 0.107 nan 8.190 nan 0.000 0.424 288 R N 2.729 123.050 120.500 -0.298 0.000 2.867 288 R HA 0.895 5.223 4.340 -0.020 0.000 0.268 288 R C -1.647 174.385 176.300 -0.446 0.000 1.014 288 R CA -0.772 55.089 56.100 -0.398 0.000 0.946 288 R CB 1.999 31.994 30.300 -0.509 0.000 1.208 288 R HN 0.328 nan 8.270 nan 0.000 0.477 289 V N 1.537 121.129 119.914 -0.537 0.000 2.686 289 V HA 0.336 4.444 4.120 -0.020 0.000 0.295 289 V C -0.267 175.441 176.094 -0.644 0.000 1.057 289 V CA -0.635 61.284 62.300 -0.635 0.000 1.012 289 V CB 1.539 32.787 31.823 -0.957 0.000 1.006 289 V HN 0.521 nan 8.190 nan 0.000 0.477 290 V N 4.480 124.011 119.914 -0.638 0.000 2.407 290 V HA 0.353 4.461 4.120 -0.020 0.000 0.291 290 V C -0.347 175.426 176.094 -0.535 0.000 1.018 290 V CA -0.488 61.375 62.300 -0.728 0.000 0.842 290 V CB 1.934 33.139 31.823 -1.030 0.000 0.996 290 V HN 0.615 nan 8.190 nan 0.000 0.426 291 V N 7.530 127.183 119.914 -0.435 0.000 2.277 291 V HA 0.331 4.439 4.120 -0.020 0.000 0.269 291 V C -2.316 173.580 176.094 -0.330 0.000 1.036 291 V CA -1.920 60.183 62.300 -0.329 0.000 0.821 291 V CB 1.137 32.847 31.823 -0.189 0.000 1.052 291 V HN 0.698 nan 8.190 nan 0.000 0.462 292 P HA 0.283 nan 4.420 nan 0.000 0.268 292 P C 1.062 178.218 177.300 -0.241 0.000 1.205 292 P CA 0.924 63.708 63.100 -0.526 0.000 0.771 292 P CB 0.867 31.718 31.700 -1.414 0.000 0.858 293 G N 0.393 109.385 108.800 0.320 0.000 2.159 293 G HA2 -0.173 3.775 3.960 -0.020 0.000 0.256 293 G HA3 -0.173 3.775 3.960 -0.020 0.000 0.256 293 G C -0.073 175.040 174.900 0.355 0.000 0.977 293 G CA -0.019 45.392 45.100 0.519 0.000 0.652 293 G HN 0.560 nan 8.290 nan 0.000 0.531 294 V N -0.011 120.051 119.914 0.248 0.000 2.962 294 V HA 0.680 4.788 4.120 -0.020 0.000 0.313 294 V C 0.937 177.096 176.094 0.110 0.000 1.099 294 V CA -0.403 61.988 62.300 0.151 0.000 0.971 294 V CB 2.020 33.869 31.823 0.044 0.000 1.028 294 V HN 0.623 nan 8.190 nan 0.000 0.430 295 V N 3.901 123.863 119.914 0.080 0.000 2.843 295 V HA 0.098 4.206 4.120 -0.020 0.000 0.305 295 V C 1.712 177.753 176.094 -0.089 0.000 1.120 295 V CA 1.578 63.877 62.300 -0.003 0.000 1.254 295 V CB 1.265 33.079 31.823 -0.015 0.000 0.901 295 V HN 1.136 nan 8.190 nan 0.000 0.503 296 G N 4.734 113.466 108.800 -0.113 0.000 2.503 296 G HA2 -0.292 3.656 3.960 -0.020 0.000 0.221 296 G HA3 -0.292 3.656 3.960 -0.020 0.000 0.221 296 G C 1.616 176.419 174.900 -0.161 0.000 1.131 296 G CA 1.128 46.164 45.100 -0.107 0.000 0.756 296 G HN 1.406 nan 8.290 nan 0.000 0.572 297 A N 0.455 123.114 122.820 -0.269 0.000 2.042 297 A HA -0.132 4.176 4.320 -0.020 0.000 0.222 297 A C 2.394 179.920 177.584 -0.097 0.000 1.167 297 A CA 1.812 53.637 52.037 -0.354 0.000 0.649 297 A CB -0.239 18.067 19.000 -1.157 0.000 0.809 297 A HN 0.289 nan 8.150 nan 0.000 0.457 298 R N 0.018 120.462 120.500 -0.095 0.000 2.276 298 R HA 0.134 4.462 4.340 -0.020 0.000 0.196 298 R C 0.298 176.565 176.300 -0.055 0.000 0.961 298 R CA 0.324 56.429 56.100 0.007 0.000 1.024 298 R CB -0.838 29.479 30.300 0.028 0.000 0.940 298 R HN 0.354 nan 8.270 nan 0.000 0.480 299 S N 1.829 117.425 115.700 -0.172 0.000 3.919 299 S HA 0.145 4.603 4.470 -0.020 0.000 0.245 299 S C 0.130 174.542 174.600 -0.314 0.000 1.344 299 S CA -0.273 57.731 58.200 -0.327 0.000 0.896 299 S CB 0.156 63.108 63.200 -0.413 0.000 1.557 299 S HN -0.101 nan 8.310 nan 0.000 0.468 300 V N 4.402 124.161 119.914 -0.259 0.000 2.493 300 V HA 0.022 4.130 4.120 -0.020 0.000 0.292 300 V C 0.799 176.728 176.094 -0.276 0.000 1.016 300 V CA 0.265 62.491 62.300 -0.124 0.000 1.097 300 V CB -0.034 31.811 31.823 0.036 0.000 0.947 300 V HN 0.573 nan 8.190 nan 0.000 0.479 301 K N 4.696 124.891 120.400 -0.341 0.000 2.098 301 K HA 0.238 4.546 4.320 -0.020 0.000 0.257 301 K C -0.152 176.279 176.600 -0.282 0.000 0.999 301 K CA -0.483 55.414 56.287 -0.651 0.000 0.924 301 K CB 0.572 32.252 32.500 -1.367 0.000 1.028 301 K HN 0.728 nan 8.250 nan 0.000 0.466 302 W N 1.080 122.332 121.300 -0.080 0.000 5.563 302 W HA -0.209 4.440 4.660 -0.018 0.000 0.396 302 W C -0.387 176.148 176.519 0.027 0.000 1.519 302 W CA -0.474 56.846 57.345 -0.041 0.000 0.953 302 W CB -2.038 27.416 29.460 -0.010 0.000 2.691 302 W HN 0.393 nan 8.180 nan 0.000 1.444 303 L N 1.924 123.225 121.223 0.130 0.000 2.559 303 L HA 0.009 4.337 4.340 -0.020 0.000 0.274 303 L C 1.811 178.833 176.870 0.253 0.000 1.205 303 L CA 1.302 56.228 54.840 0.144 0.000 0.907 303 L CB 0.440 42.520 42.059 0.035 0.000 1.153 303 L HN 0.261 nan 8.230 nan 0.000 0.490 304 R N 4.258 124.878 120.500 0.201 0.000 2.257 304 R HA 0.285 4.613 4.340 -0.020 0.000 0.195 304 R C 0.393 176.747 176.300 0.091 0.000 0.921 304 R CA -0.216 55.971 56.100 0.147 0.000 1.069 304 R CB 0.425 30.807 30.300 0.137 0.000 1.115 304 R HN 0.609 nan 8.270 nan 0.000 0.571 305 R N 0.541 121.117 120.500 0.127 0.000 2.643 305 R HA 0.422 4.750 4.340 -0.020 0.000 0.269 305 R C -2.010 174.396 176.300 0.176 0.000 1.037 305 R CA -0.633 55.538 56.100 0.119 0.000 0.894 305 R CB 2.789 33.146 30.300 0.095 0.000 1.238 305 R HN 0.015 nan 8.270 nan 0.000 0.459 306 V N 2.337 122.344 119.914 0.154 0.000 2.525 306 V HA 0.788 4.896 4.120 -0.020 0.000 0.299 306 V C -0.786 175.360 176.094 0.086 0.000 1.034 306 V CA -0.591 61.811 62.300 0.169 0.000 0.863 306 V CB 1.515 33.456 31.823 0.196 0.000 0.999 306 V HN 0.912 nan 8.190 nan 0.000 0.423 307 A N 4.229 127.057 122.820 0.015 0.000 2.475 307 A HA 0.927 5.235 4.320 -0.020 0.000 0.301 307 A C -1.209 176.371 177.584 -0.007 0.000 1.059 307 A CA -0.623 51.439 52.037 0.040 0.000 0.710 307 A CB 2.142 21.176 19.000 0.057 0.000 1.288 307 A HN 0.617 nan 8.150 nan 0.000 0.408 308 V N 1.275 121.221 119.914 0.054 0.000 2.398 308 V HA 0.726 4.834 4.120 -0.020 0.000 0.286 308 V C 0.297 176.551 176.094 0.266 0.000 1.026 308 V CA -0.171 62.169 62.300 0.067 0.000 0.868 308 V CB 1.406 33.100 31.823 -0.214 0.000 0.982 308 V HN 0.949 nan 8.190 nan 0.000 0.443 309 S N 5.034 120.914 115.700 0.299 0.000 2.549 309 S HA 0.601 5.059 4.470 -0.020 0.000 0.280 309 S C -2.250 172.335 174.600 -0.025 0.000 1.109 309 S CA -1.380 56.931 58.200 0.186 0.000 0.905 309 S CB 2.412 65.644 63.200 0.054 0.000 1.081 309 S HN 0.478 nan 8.310 nan 0.000 0.477 310 P HA 0.097 nan 4.420 nan 0.000 0.225 310 P C -0.443 176.669 177.300 -0.313 0.000 1.148 310 P CA 1.056 63.590 63.100 -0.944 0.000 0.779 310 P CB 0.005 31.200 31.700 -0.841 0.000 0.780 311 D N -0.996 119.316 120.400 -0.147 0.000 2.423 311 D HA 0.186 4.814 4.640 -0.020 0.000 0.235 311 D C 0.270 176.385 176.300 -0.310 0.000 1.011 311 D CA -0.716 53.187 54.000 -0.162 0.000 0.963 311 D CB 1.295 41.996 40.800 -0.166 0.000 1.349 311 D HN -0.022 nan 8.370 nan 0.000 0.508 312 E N 0.083 119.891 120.200 -0.653 0.000 2.461 312 E HA 0.018 4.356 4.350 -0.020 0.000 0.263 312 E C 0.175 176.630 176.600 -0.241 0.000 1.143 312 E CA 0.255 56.319 56.400 -0.561 0.000 0.994 312 E CB 0.481 29.924 29.700 -0.429 0.000 0.973 312 E HN 0.237 nan 8.360 nan 0.000 0.457 313 S N 1.628 117.228 115.700 -0.167 0.000 2.552 313 S HA 0.005 4.463 4.470 -0.020 0.000 0.289 313 S C -1.577 172.975 174.600 -0.081 0.000 1.304 313 S CA -1.182 56.959 58.200 -0.099 0.000 1.063 313 S CB 0.576 63.733 63.200 -0.070 0.000 0.848 313 S HN 0.296 nan 8.310 nan 0.000 0.499 314 P HA 0.062 nan 4.420 nan 0.000 0.249 314 P C 0.287 177.562 177.300 -0.042 0.000 1.229 314 P CA 0.033 63.102 63.100 -0.052 0.000 0.788 314 P CB -0.350 31.327 31.700 -0.039 0.000 1.072 315 S N -0.312 115.376 115.700 -0.021 0.000 2.562 315 S HA -0.031 4.427 4.470 -0.020 0.000 0.281 315 S C 1.424 175.988 174.600 -0.060 0.000 1.333 315 S CA 0.056 58.258 58.200 0.003 0.000 1.052 315 S CB 0.196 63.456 63.200 0.101 0.000 0.884 315 S HN 0.212 nan 8.310 nan 0.000 0.506 316 H N 3.173 122.071 119.070 -0.286 0.000 2.407 316 H HA -0.190 4.356 4.556 -0.018 0.000 0.293 316 H C 1.195 176.274 175.328 -0.415 0.000 1.122 316 H CA 2.679 58.446 56.048 -0.468 0.000 1.232 316 H CB -0.137 29.169 29.762 -0.760 0.000 1.361 316 H HN 0.797 nan 8.280 nan 0.000 0.498 317 W N -0.054 121.099 121.300 -0.246 0.000 2.518 317 W HA -0.013 4.634 4.660 -0.023 0.000 0.273 317 W C 2.236 178.759 176.519 0.006 0.000 1.247 317 W CA 0.865 58.109 57.345 -0.169 0.000 1.288 317 W CB -0.360 29.106 29.460 0.009 0.000 1.107 317 W HN 0.409 nan 8.180 nan 0.000 0.586 318 Q N 0.384 120.253 119.800 0.115 0.000 2.163 318 Q HA -0.117 4.211 4.340 -0.020 0.000 0.198 318 Q C 2.214 178.215 176.000 0.001 0.000 0.954 318 Q CA 1.382 57.230 55.803 0.075 0.000 0.851 318 Q CB -0.138 28.604 28.738 0.008 0.000 0.928 318 Q HN 0.015 nan 8.270 nan 0.000 0.459 319 Q N -0.508 119.237 119.800 -0.093 0.000 2.226 319 Q HA 0.148 4.476 4.340 -0.020 0.000 0.199 319 Q C 0.399 176.290 176.000 -0.181 0.000 0.945 319 Q CA 0.761 56.504 55.803 -0.100 0.000 0.861 319 Q CB 0.420 29.099 28.738 -0.098 0.000 0.953 319 Q HN 0.336 nan 8.270 nan 0.000 0.490 320 N N 0.949 119.376 118.700 -0.456 0.000 2.416 320 N HA 0.139 4.867 4.740 -0.020 0.000 0.267 320 N C -1.051 173.772 175.510 -1.145 0.000 1.294 320 N CA 0.122 52.588 53.050 -0.975 0.000 0.891 320 N CB 1.252 39.326 38.487 -0.689 0.000 1.238 320 N HN 0.092 nan 8.380 nan 0.000 0.508 321 D N -0.858 119.207 120.400 -0.558 0.000 2.671 321 D HA 0.264 4.892 4.640 -0.020 0.000 0.273 321 D C -0.808 175.464 176.300 -0.046 0.000 1.264 321 D CA -0.432 53.350 54.000 -0.363 0.000 0.788 321 D CB 0.709 41.143 40.800 -0.610 0.000 1.324 321 D HN -0.096 nan 8.370 nan 0.000 0.424 322 F N -0.570 119.496 119.950 0.193 0.000 2.969 322 F HA -0.236 4.278 4.527 -0.022 0.000 0.273 322 F C 0.275 176.133 175.800 0.096 0.000 0.986 322 F CA 0.692 58.785 58.000 0.155 0.000 0.926 322 F CB -1.457 37.636 39.000 0.155 0.000 0.887 322 F HN 0.132 nan 8.300 nan 0.000 0.816 323 K N -0.363 120.143 120.400 0.176 0.000 2.469 323 K HA 0.757 5.065 4.320 -0.020 0.000 0.254 323 K C 0.388 176.820 176.600 -0.280 0.000 0.939 323 K CA -0.602 55.641 56.287 -0.073 0.000 0.812 323 K CB 2.393 34.814 32.500 -0.131 0.000 1.301 323 K HN 0.165 nan 8.250 nan 0.000 0.433 324 G N 1.372 109.912 108.800 -0.433 0.000 2.389 324 G HA2 0.679 4.627 3.960 -0.020 0.000 0.317 324 G HA3 0.679 4.627 3.960 -0.020 0.000 0.317 324 G C -1.166 173.326 174.900 -0.680 0.000 1.137 324 G CA -0.258 44.629 45.100 -0.356 0.000 0.870 324 G HN 0.313 nan 8.290 nan 0.000 0.496 325 F N -0.442 119.447 119.950 -0.101 0.000 2.620 325 F HA 0.563 5.084 4.527 -0.011 0.000 0.320 325 F C 0.776 176.539 175.800 -0.061 0.000 1.069 325 F CA -0.789 57.146 58.000 -0.109 0.000 0.953 325 F CB 2.049 40.935 39.000 -0.190 0.000 1.322 325 F HN 0.456 nan 8.300 nan 0.000 0.479 326 S N 1.390 117.197 115.700 0.178 0.000 2.569 326 S HA 0.083 4.541 4.470 -0.020 0.000 0.274 326 S C -1.657 173.040 174.600 0.161 0.000 1.353 326 S CA -0.771 57.503 58.200 0.123 0.000 1.023 326 S CB 0.682 63.940 63.200 0.097 0.000 0.876 326 S HN 0.340 nan 8.310 nan 0.000 0.540 327 P HA -0.028 nan 4.420 nan 0.000 0.222 327 P C 1.371 178.810 177.300 0.231 0.000 1.147 327 P CA 0.823 64.102 63.100 0.297 0.000 0.790 327 P CB -0.338 31.485 31.700 0.205 0.000 0.780 328 C N -3.936 115.437 119.300 0.123 0.000 2.468 328 C HA 0.150 4.598 4.460 -0.020 0.000 0.277 328 C C 1.171 176.193 174.990 0.052 0.000 1.400 328 C CA -0.476 58.580 59.018 0.063 0.000 1.770 328 C CB -1.323 26.436 27.740 0.033 0.000 1.905 328 C HN -0.075 nan 8.230 nan 0.000 0.519 329 V N 3.018 122.963 119.914 0.053 0.000 2.555 329 V HA 0.330 4.438 4.120 -0.020 0.000 0.286 329 V C -0.082 175.973 176.094 -0.065 0.000 1.044 329 V CA 0.887 63.151 62.300 -0.061 0.000 1.026 329 V CB 0.757 32.475 31.823 -0.175 0.000 0.981 329 V HN 0.471 nan 8.190 nan 0.000 0.480 330 D N 2.141 122.477 120.400 -0.107 0.000 2.654 330 D HA 0.352 4.980 4.640 -0.020 0.000 0.255 330 D C 0.395 176.595 176.300 -0.167 0.000 1.101 330 D CA -0.614 53.338 54.000 -0.080 0.000 1.116 330 D CB 1.147 41.972 40.800 0.042 0.000 1.348 330 D HN 0.424 nan 8.370 nan 0.000 0.609 331 W N -0.049 121.241 121.300 -0.017 0.000 2.392 331 W HA -0.075 4.575 4.660 -0.016 0.000 0.279 331 W C 1.492 177.985 176.519 -0.042 0.000 1.225 331 W CA 0.895 58.220 57.345 -0.034 0.000 1.233 331 W CB 0.149 29.615 29.460 0.010 0.000 1.122 331 W HN 0.446 nan 8.180 nan 0.000 0.561 332 D N -1.889 118.611 120.400 0.166 0.000 2.333 332 D HA -0.077 4.551 4.640 -0.020 0.000 0.208 332 D C 1.616 177.931 176.300 0.025 0.000 0.984 332 D CA 1.606 55.662 54.000 0.093 0.000 0.873 332 D CB -1.187 39.657 40.800 0.075 0.000 0.935 332 D HN 0.178 nan 8.370 nan 0.000 0.521 333 T N -2.848 111.686 114.554 -0.033 0.000 2.971 333 T HA 0.153 4.491 4.350 -0.020 0.000 0.252 333 T C 0.816 175.415 174.700 -0.169 0.000 1.022 333 T CA -0.264 61.789 62.100 -0.077 0.000 0.980 333 T CB -0.317 68.508 68.868 -0.071 0.000 1.044 333 T HN 0.027 nan 8.240 nan 0.000 0.501 334 V N 3.114 122.857 119.914 -0.286 0.000 2.584 334 V HA 0.230 4.338 4.120 -0.020 0.000 0.303 334 V C -0.628 175.241 176.094 -0.376 0.000 1.035 334 V CA 0.486 62.441 62.300 -0.574 0.000 1.172 334 V CB 0.433 31.738 31.823 -0.864 0.000 0.896 334 V HN 0.520 nan 8.190 nan 0.000 0.486 335 D N 5.676 125.851 120.400 -0.375 0.000 2.473 335 D HA 0.226 4.854 4.640 -0.020 0.000 0.253 335 D C 0.175 176.481 176.300 0.009 0.000 1.233 335 D CA -0.348 53.594 54.000 -0.096 0.000 0.908 335 D CB 0.966 41.755 40.800 -0.018 0.000 1.170 335 D HN 0.577 nan 8.370 nan 0.000 0.558 336 Y N 2.120 122.491 120.300 0.119 0.000 2.497 336 Y HA -0.020 4.517 4.550 -0.022 0.000 0.292 336 Y C 2.157 178.157 175.900 0.167 0.000 1.137 336 Y CA 0.767 59.017 58.100 0.249 0.000 1.285 336 Y CB 0.228 38.782 38.460 0.157 0.000 0.991 336 Y HN 0.279 nan 8.280 nan 0.000 0.556 337 R N -0.753 119.878 120.500 0.218 0.000 2.235 337 R HA -0.074 4.254 4.340 -0.020 0.000 0.213 337 R C 2.010 178.370 176.300 0.100 0.000 1.059 337 R CA 1.483 57.659 56.100 0.128 0.000 0.997 337 R CB -0.510 29.841 30.300 0.085 0.000 0.884 337 R HN 0.350 nan 8.270 nan 0.000 0.462 338 T N -2.515 112.117 114.554 0.130 0.000 3.088 338 T HA 0.265 4.603 4.350 -0.020 0.000 0.259 338 T C 0.642 175.365 174.700 0.039 0.000 1.122 338 T CA 0.289 62.447 62.100 0.095 0.000 1.095 338 T CB 0.330 69.276 68.868 0.129 0.000 0.930 338 T HN 0.148 nan 8.240 nan 0.000 0.508 339 A N 2.133 124.949 122.820 -0.007 0.000 2.435 339 A HA 0.775 5.083 4.320 -0.020 0.000 0.304 339 A C -2.938 174.591 177.584 -0.091 0.000 1.064 339 A CA -2.089 49.854 52.037 -0.156 0.000 0.727 339 A CB 1.495 20.165 19.000 -0.550 0.000 1.284 339 A HN 0.178 nan 8.150 nan 0.000 0.415 340 P HA 0.442 nan 4.420 nan 0.000 0.281 340 P C -0.024 177.268 177.300 -0.012 0.000 1.249 340 P CA -0.052 63.034 63.100 -0.024 0.000 0.810 340 P CB 1.219 32.913 31.700 -0.011 0.000 1.008 341 A N 3.516 126.353 122.820 0.028 0.000 2.565 341 A HA 0.096 4.404 4.320 -0.020 0.000 0.237 341 A C 0.714 178.338 177.584 0.066 0.000 1.053 341 A CA -0.107 51.970 52.037 0.067 0.000 0.755 341 A CB -0.863 18.177 19.000 0.066 0.000 0.980 341 A HN 0.505 nan 8.150 nan 0.000 0.506 342 I N 2.599 123.229 120.570 0.099 0.000 2.598 342 I HA -0.012 4.146 4.170 -0.020 0.000 0.284 342 I C 1.161 177.324 176.117 0.077 0.000 1.140 342 I CA 0.123 61.475 61.300 0.086 0.000 1.420 342 I CB 0.522 38.594 38.000 0.120 0.000 1.387 342 I HN 0.778 nan 8.210 nan 0.000 0.553 343 Q N 4.637 124.479 119.800 0.070 0.000 2.345 343 Q HA 0.250 4.578 4.340 -0.020 0.000 0.176 343 Q C -0.013 176.040 176.000 0.089 0.000 0.723 343 Q CA -0.050 55.795 55.803 0.070 0.000 0.743 343 Q CB -0.112 28.668 28.738 0.070 0.000 1.260 343 Q HN 0.571 nan 8.270 nan 0.000 0.535 344 E N 1.485 121.740 120.200 0.091 0.000 2.413 344 E HA 0.124 4.462 4.350 -0.020 0.000 0.263 344 E C -0.406 176.265 176.600 0.118 0.000 1.015 344 E CA 0.098 56.562 56.400 0.108 0.000 0.916 344 E CB 0.529 30.272 29.700 0.072 0.000 0.947 344 E HN 0.143 nan 8.360 nan 0.000 0.440 345 L N 4.289 125.618 121.223 0.177 0.000 2.360 345 L HA 0.436 4.764 4.340 -0.020 0.000 0.271 345 L C -1.921 175.016 176.870 0.112 0.000 1.057 345 L CA -2.063 52.904 54.840 0.212 0.000 0.803 345 L CB 1.100 43.432 42.059 0.454 0.000 1.207 345 L HN 0.419 nan 8.230 nan 0.000 0.445 346 P HA 0.075 nan 4.420 nan 0.000 0.278 346 P C -0.515 176.835 177.300 0.082 0.000 1.266 346 P CA -0.377 62.761 63.100 0.064 0.000 0.807 346 P CB 1.293 33.035 31.700 0.070 0.000 1.094 347 V N 0.928 120.864 119.914 0.036 0.000 2.788 347 V HA 0.032 4.140 4.120 -0.020 0.000 0.307 347 V C -0.062 176.122 176.094 0.151 0.000 1.069 347 V CA 1.124 63.457 62.300 0.055 0.000 1.173 347 V CB -0.024 31.806 31.823 0.012 0.000 0.925 347 V HN 0.690 nan 8.190 nan 0.000 0.492 348 Q N 4.848 124.786 119.800 0.229 0.000 2.377 348 Q HA 0.730 5.058 4.340 -0.020 0.000 0.279 348 Q C -1.045 175.123 176.000 0.280 0.000 1.049 348 Q CA -0.015 55.958 55.803 0.283 0.000 0.825 348 Q CB 2.490 31.472 28.738 0.406 0.000 1.401 348 Q HN 1.178 nan 8.270 nan 0.000 0.404 349 S N 0.898 116.702 115.700 0.173 0.000 2.588 349 S HA 1.046 5.504 4.470 -0.020 0.000 0.269 349 S C -1.451 173.050 174.600 -0.164 0.000 1.157 349 S CA -0.272 57.947 58.200 0.031 0.000 0.824 349 S CB 1.292 64.538 63.200 0.078 0.000 1.126 349 S HN 1.331 nan 8.310 nan 0.000 0.464 350 A N 0.457 123.026 122.820 -0.417 0.000 2.612 350 A HA 0.740 5.048 4.320 -0.020 0.000 0.293 350 A C -1.393 176.216 177.584 0.042 0.000 1.075 350 A CA -0.728 51.146 52.037 -0.272 0.000 0.680 350 A CB 1.266 19.867 19.000 -0.665 0.000 1.279 350 A HN 1.352 nan 8.150 nan 0.000 0.411 351 V N 1.871 122.051 119.914 0.444 0.000 2.406 351 V HA 0.406 4.514 4.120 -0.020 0.000 0.272 351 V C 1.327 177.497 176.094 0.128 0.000 1.043 351 V CA 0.634 63.114 62.300 0.300 0.000 0.915 351 V CB 0.748 32.767 31.823 0.326 0.000 0.988 351 V HN 1.189 nan 8.190 nan 0.000 0.466 352 T N 0.816 115.322 114.554 -0.080 0.000 3.023 352 T HA 0.155 4.493 4.350 -0.020 0.000 0.249 352 T C 0.499 175.174 174.700 -0.043 0.000 1.050 352 T CA 0.131 62.206 62.100 -0.042 0.000 1.088 352 T CB 0.356 69.168 68.868 -0.093 0.000 0.946 352 T HN 0.530 nan 8.240 nan 0.000 0.480 353 Q N 1.827 121.569 119.800 -0.096 0.000 2.285 353 Q HA 0.456 4.784 4.340 -0.020 0.000 0.269 353 Q C -3.072 172.907 176.000 -0.036 0.000 1.030 353 Q CA -2.441 53.324 55.803 -0.064 0.000 0.788 353 Q CB 2.999 31.679 28.738 -0.097 0.000 1.266 353 Q HN 0.127 nan 8.270 nan 0.000 0.438 354 P HA 0.358 nan 4.420 nan 0.000 0.284 354 P C -0.940 176.372 177.300 0.019 0.000 1.292 354 P CA -0.590 62.512 63.100 0.002 0.000 0.800 354 P CB 1.281 32.984 31.700 0.004 0.000 1.188 355 R N -0.243 120.271 120.500 0.024 0.000 2.500 355 R HA 0.450 4.778 4.340 -0.020 0.000 0.277 355 R C -2.123 174.196 176.300 0.031 0.000 1.026 355 R CA -1.982 54.142 56.100 0.040 0.000 1.058 355 R CB -0.587 29.739 30.300 0.043 0.000 1.078 355 R HN 0.383 nan 8.270 nan 0.000 0.509 356 P HA -0.033 nan 4.420 nan 0.000 0.264 356 P C 0.640 177.954 177.300 0.024 0.000 1.183 356 P CA 0.997 64.112 63.100 0.025 0.000 0.763 356 P CB 0.391 32.116 31.700 0.040 0.000 0.807 357 G N 1.591 110.399 108.800 0.015 0.000 2.199 357 G HA2 -0.187 3.761 3.960 -0.020 0.000 0.254 357 G HA3 -0.187 3.761 3.960 -0.020 0.000 0.254 357 G C 0.482 175.389 174.900 0.011 0.000 0.982 357 G CA -0.009 45.100 45.100 0.014 0.000 0.632 357 G HN 0.854 nan 8.290 nan 0.000 0.529 358 A N 0.095 122.922 122.820 0.011 0.000 2.466 358 A HA 0.723 5.032 4.320 -0.020 0.000 0.238 358 A C 0.794 178.381 177.584 0.005 0.000 1.074 358 A CA 1.184 53.227 52.037 0.009 0.000 0.774 358 A CB 0.509 19.514 19.000 0.009 0.000 1.015 358 A HN 2.109 nan 8.150 nan 0.000 0.498 359 A N 1.620 124.443 122.820 0.005 0.000 2.258 359 A HA 0.580 4.888 4.320 -0.020 0.000 0.316 359 A C -0.006 177.579 177.584 0.002 0.000 1.279 359 A CA -0.065 51.974 52.037 0.003 0.000 0.876 359 A CB 0.297 19.299 19.000 0.003 0.000 1.170 359 A HN 2.136 nan 8.150 nan 0.000 0.520 360 V N 0.593 120.507 119.914 0.000 0.000 2.769 360 V HA 0.800 4.908 4.120 -0.020 0.000 0.312 360 V C -2.973 173.120 176.094 -0.001 0.000 1.058 360 V CA -2.718 59.582 62.300 0.000 0.000 0.952 360 V CB 1.500 33.323 31.823 -0.000 0.000 1.019 360 V HN 0.609 nan 8.190 nan 0.000 0.445 361 P HA 0.331 nan 4.420 nan 0.000 0.272 361 P C -2.581 174.718 177.300 -0.002 0.000 1.223 361 P CA -1.011 62.088 63.100 -0.001 0.000 0.784 361 P CB -0.186 31.514 31.700 -0.000 0.000 0.923 362 P HA 0.124 nan 4.420 nan 0.000 0.275 362 P C 0.747 178.045 177.300 -0.002 0.000 1.270 362 P CA 0.444 63.543 63.100 -0.003 0.000 0.791 362 P CB 0.151 31.849 31.700 -0.003 0.000 1.089 363 G N 0.151 108.949 108.800 -0.003 0.000 2.866 363 G HA2 -0.180 3.768 3.960 -0.020 0.000 0.274 363 G HA3 -0.180 3.768 3.960 -0.020 0.000 0.274 363 G C -0.703 174.196 174.900 -0.001 0.000 1.413 363 G CA -0.164 44.934 45.100 -0.002 0.000 0.997 363 G HN 0.627 nan 8.290 nan 0.000 0.559 364 E N 0.230 120.430 120.200 -0.000 0.000 2.171 364 E HA 0.598 4.936 4.350 -0.020 0.000 0.271 364 E C -1.202 175.400 176.600 0.003 0.000 0.916 364 E CA -0.761 55.640 56.400 0.002 0.000 0.774 364 E CB 2.499 32.201 29.700 0.003 0.000 1.128 364 E HN 0.488 nan 8.360 nan 0.000 0.403 365 L N 2.169 123.395 121.223 0.005 0.000 2.349 365 L HA 0.342 4.670 4.340 -0.020 0.000 0.278 365 L C -0.780 176.099 176.870 0.015 0.000 0.996 365 L CA -0.156 54.688 54.840 0.007 0.000 0.825 365 L CB 1.915 43.978 42.059 0.007 0.000 1.243 365 L HN 0.337 nan 8.230 nan 0.000 0.412 366 T N 4.778 119.337 114.554 0.009 0.000 2.727 366 T HA 0.439 4.777 4.350 -0.020 0.000 0.298 366 T C -0.196 174.509 174.700 0.007 0.000 0.942 366 T CA -0.261 61.846 62.100 0.011 0.000 0.997 366 T CB 0.647 69.513 68.868 -0.004 0.000 0.917 366 T HN 0.357 nan 8.240 nan 0.000 0.487 367 V N 5.470 125.412 119.914 0.047 0.000 2.407 367 V HA 0.420 4.528 4.120 -0.020 0.000 0.278 367 V C 0.266 176.340 176.094 -0.033 0.000 1.037 367 V CA -0.616 61.722 62.300 0.063 0.000 0.900 367 V CB 1.015 32.955 31.823 0.195 0.000 0.983 367 V HN 0.741 nan 8.190 nan 0.000 0.459 368 K N 2.671 122.890 120.400 -0.302 0.000 2.340 368 K HA 0.904 5.212 4.320 -0.020 0.000 0.244 368 K C 0.091 175.928 176.600 -1.271 0.000 0.973 368 K CA -0.584 55.267 56.287 -0.727 0.000 0.828 368 K CB 2.617 34.861 32.500 -0.427 0.000 1.226 368 K HN 0.878 nan 8.250 nan 0.000 0.437 369 G N 0.334 107.934 108.800 -2.002 0.000 2.494 369 G HA2 0.399 4.347 3.960 -0.020 0.000 0.308 369 G HA3 0.399 4.347 3.960 -0.020 0.000 0.308 369 G C -2.120 172.098 174.900 -1.136 0.000 1.263 369 G CA -0.664 43.571 45.100 -1.443 0.000 0.840 369 G HN 0.551 nan 8.290 nan 0.000 0.479 370 Y N -1.639 118.432 120.300 -0.382 0.000 2.602 370 Y HA 0.917 5.451 4.550 -0.026 0.000 0.342 370 Y C -0.106 176.023 175.900 0.381 0.000 1.029 370 Y CA -1.379 56.630 58.100 -0.151 0.000 1.080 370 Y CB 1.710 39.946 38.460 -0.373 0.000 1.284 370 Y HN 1.272 nan 8.280 nan 0.000 0.485 371 A N 1.007 124.193 122.820 0.609 0.000 2.587 371 A HA 0.770 5.078 4.320 -0.020 0.000 0.293 371 A C -2.275 175.696 177.584 0.646 0.000 1.087 371 A CA -0.569 51.787 52.037 0.531 0.000 0.692 371 A CB 1.359 20.547 19.000 0.315 0.000 1.291 371 A HN 1.122 nan 8.150 nan 0.000 0.407 372 W N 0.300 121.791 121.300 0.317 0.000 3.298 372 W HA 0.598 5.277 4.660 0.032 0.000 0.302 372 W C -1.136 175.486 176.519 0.171 0.000 1.255 372 W CA 0.291 57.795 57.345 0.264 0.000 1.196 372 W CB 1.281 30.923 29.460 0.303 0.000 1.364 372 W HN 1.080 nan 8.180 nan 0.000 0.566 373 S N 1.508 116.730 115.700 -0.797 0.000 2.595 373 S HA 0.766 5.224 4.470 -0.020 0.000 0.281 373 S C -0.197 173.397 174.600 -1.677 0.000 1.117 373 S CA -0.093 57.590 58.200 -0.862 0.000 0.873 373 S CB 1.145 64.102 63.200 -0.406 0.000 1.108 373 S HN 1.012 nan 8.310 nan 0.000 0.477 374 G N 0.125 108.329 108.800 -0.994 0.000 2.599 374 G HA2 0.474 4.422 3.960 -0.020 0.000 0.264 374 G HA3 0.474 4.422 3.960 -0.020 0.000 0.264 374 G C 1.015 175.760 174.900 -0.257 0.000 1.200 374 G CA 0.168 44.917 45.100 -0.585 0.000 0.896 374 G HN 1.833 nan 8.290 nan 0.000 0.536 375 G N -1.612 107.200 108.800 0.021 0.000 2.143 375 G HA2 0.200 4.148 3.960 -0.020 0.000 0.248 375 G HA3 0.200 4.148 3.960 -0.020 0.000 0.248 375 G C 1.444 176.380 174.900 0.061 0.000 0.991 375 G CA 0.996 46.157 45.100 0.103 0.000 0.689 375 G HN 2.583 nan 8.290 nan 0.000 0.522 376 G N -1.242 107.550 108.800 -0.014 0.000 2.155 376 G HA2 -0.298 3.650 3.960 -0.020 0.000 0.257 376 G HA3 -0.298 3.650 3.960 -0.020 0.000 0.257 376 G C 0.381 175.053 174.900 -0.381 0.000 0.983 376 G CA 0.939 45.756 45.100 -0.471 0.000 0.676 376 G HN 1.058 nan 8.290 nan 0.000 0.528 377 R N 0.882 121.211 120.500 -0.284 0.000 2.296 377 R HA 0.332 4.660 4.340 -0.020 0.000 0.323 377 R C 0.656 176.800 176.300 -0.259 0.000 1.067 377 R CA -0.339 55.611 56.100 -0.250 0.000 0.946 377 R CB 0.747 30.922 30.300 -0.208 0.000 0.991 377 R HN 0.543 nan 8.270 nan 0.000 0.448 378 E N 2.273 122.346 120.200 -0.212 0.000 2.437 378 E HA -0.027 4.311 4.350 -0.020 0.000 0.263 378 E C -0.573 175.938 176.600 -0.148 0.000 1.030 378 E CA -0.174 56.131 56.400 -0.159 0.000 0.934 378 E CB 0.813 30.433 29.700 -0.134 0.000 0.943 378 E HN 0.208 nan 8.360 nan 0.000 0.444 379 V N 5.806 125.670 119.914 -0.083 0.000 2.470 379 V HA -0.023 4.085 4.120 -0.020 0.000 0.276 379 V C 1.151 177.196 176.094 -0.083 0.000 1.040 379 V CA 0.146 62.407 62.300 -0.065 0.000 1.008 379 V CB 0.913 32.755 31.823 0.031 0.000 0.990 379 V HN 0.691 nan 8.190 nan 0.000 0.477 380 V N 2.716 122.545 119.914 -0.141 0.000 3.565 380 V HA 0.461 4.569 4.120 -0.020 0.000 0.260 380 V C 0.721 176.746 176.094 -0.115 0.000 1.231 380 V CA 0.362 62.573 62.300 -0.148 0.000 1.100 380 V CB -0.072 31.601 31.823 -0.250 0.000 0.807 380 V HN 0.758 nan 8.190 nan 0.000 0.454 381 R N -0.626 119.799 120.500 -0.124 0.000 2.594 381 R HA 0.676 5.004 4.340 -0.020 0.000 0.265 381 R C -2.293 173.904 176.300 -0.171 0.000 1.070 381 R CA -0.419 55.606 56.100 -0.124 0.000 0.909 381 R CB 2.776 33.005 30.300 -0.117 0.000 1.243 381 R HN 0.103 nan 8.270 nan 0.000 0.455 382 V N 3.519 123.301 119.914 -0.219 0.000 2.443 382 V HA 0.328 4.436 4.120 -0.020 0.000 0.293 382 V C -0.875 174.992 176.094 -0.378 0.000 1.021 382 V CA -0.826 61.247 62.300 -0.378 0.000 0.848 382 V CB 1.793 33.246 31.823 -0.617 0.000 0.998 382 V HN 0.679 nan 8.190 nan 0.000 0.424 383 D N 3.435 123.606 120.400 -0.382 0.000 2.177 383 D HA 0.576 5.204 4.640 -0.020 0.000 0.247 383 D C -0.527 175.685 176.300 -0.147 0.000 1.063 383 D CA -0.053 53.791 54.000 -0.260 0.000 0.867 383 D CB 2.511 43.041 40.800 -0.451 0.000 1.168 383 D HN 0.255 nan 8.370 nan 0.000 0.445 384 V N 1.178 121.098 119.914 0.010 0.000 2.588 384 V HA 0.455 4.563 4.120 -0.020 0.000 0.304 384 V C -0.013 176.085 176.094 0.006 0.000 1.042 384 V CA -0.666 61.627 62.300 -0.011 0.000 0.877 384 V CB 1.996 33.741 31.823 -0.130 0.000 0.996 384 V HN 0.513 nan 8.190 nan 0.000 0.425 385 S N 3.536 119.094 115.700 -0.236 0.000 2.503 385 S HA 0.669 5.127 4.470 -0.020 0.000 0.301 385 S C 0.259 174.667 174.600 -0.321 0.000 1.087 385 S CA -0.670 57.201 58.200 -0.547 0.000 1.042 385 S CB 1.506 63.895 63.200 -1.350 0.000 1.043 385 S HN 0.619 nan 8.310 nan 0.000 0.489 386 L N 2.380 123.448 121.223 -0.258 0.000 2.640 386 L HA 0.318 4.646 4.340 -0.020 0.000 0.230 386 L C 0.183 176.953 176.870 -0.166 0.000 1.123 386 L CA 0.104 54.846 54.840 -0.162 0.000 0.900 386 L CB -0.072 41.924 42.059 -0.104 0.000 1.146 386 L HN 0.675 nan 8.230 nan 0.000 0.484 387 D N -0.918 119.340 120.400 -0.236 0.000 2.788 387 D HA 0.228 4.856 4.640 -0.020 0.000 0.289 387 D C 1.086 177.273 176.300 -0.190 0.000 1.340 387 D CA -0.063 53.827 54.000 -0.184 0.000 0.831 387 D CB 0.412 41.113 40.800 -0.165 0.000 1.103 387 D HN 0.096 nan 8.370 nan 0.000 0.476 388 G N -0.270 108.416 108.800 -0.191 0.000 2.143 388 G HA2 -0.019 3.929 3.960 -0.020 0.000 0.248 388 G HA3 -0.019 3.929 3.960 -0.020 0.000 0.248 388 G C 1.089 175.914 174.900 -0.125 0.000 0.991 388 G CA 0.226 45.263 45.100 -0.106 0.000 0.689 388 G HN 1.486 nan 8.290 nan 0.000 0.522 389 G N -1.438 107.083 108.800 -0.464 0.000 2.130 389 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.216 389 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.216 389 G C 0.974 175.635 174.900 -0.398 0.000 0.999 389 G CA 1.121 45.783 45.100 -0.730 0.000 0.686 389 G HN 0.898 nan 8.290 nan 0.000 0.515 390 R N -0.189 120.082 120.500 -0.381 0.000 2.075 390 R HA 0.164 4.492 4.340 -0.020 0.000 0.220 390 R C 1.465 177.636 176.300 -0.215 0.000 1.118 390 R CA 1.578 57.578 56.100 -0.167 0.000 0.986 390 R CB -0.085 30.151 30.300 -0.107 0.000 0.884 390 R HN 0.611 nan 8.270 nan 0.000 0.439 391 T N -2.074 112.228 114.554 -0.420 0.000 2.924 391 T HA 0.547 4.885 4.350 -0.020 0.000 0.291 391 T C -1.098 173.236 174.700 -0.611 0.000 1.045 391 T CA -0.855 61.064 62.100 -0.302 0.000 1.015 391 T CB 1.703 70.483 68.868 -0.146 0.000 1.103 391 T HN 0.153 nan 8.240 nan 0.000 0.496 392 W N -0.018 121.223 121.300 -0.098 0.000 3.107 392 W HA 0.690 5.345 4.660 -0.009 0.000 0.331 392 W C -0.629 175.827 176.519 -0.105 0.000 1.204 392 W CA -0.936 56.330 57.345 -0.132 0.000 1.184 392 W CB 2.064 31.420 29.460 -0.174 0.000 1.421 392 W HN 0.650 nan 8.180 nan 0.000 0.544 393 K N 0.707 121.184 120.400 0.129 0.000 2.385 393 K HA 0.680 4.988 4.320 -0.020 0.000 0.248 393 K C -1.128 175.483 176.600 0.018 0.000 0.955 393 K CA -1.103 55.216 56.287 0.053 0.000 0.816 393 K CB 2.467 34.979 32.500 0.018 0.000 1.250 393 K HN 0.179 nan 8.250 nan 0.000 0.434 394 V N 2.468 122.377 119.914 -0.008 0.000 2.455 394 V HA 0.248 4.356 4.120 -0.020 0.000 0.273 394 V C 0.375 176.447 176.094 -0.036 0.000 1.045 394 V CA -0.457 61.817 62.300 -0.044 0.000 0.976 394 V CB 0.734 32.535 31.823 -0.036 0.000 0.993 394 V HN 0.910 nan 8.190 nan 0.000 0.475 395 A N 5.710 128.485 122.820 -0.075 0.000 2.296 395 A HA 0.539 4.847 4.320 -0.020 0.000 0.264 395 A C 0.447 178.058 177.584 0.045 0.000 1.097 395 A CA -0.438 51.597 52.037 -0.004 0.000 0.811 395 A CB 0.269 19.226 19.000 -0.071 0.000 1.072 395 A HN 0.848 nan 8.150 nan 0.000 0.495 396 R N 0.540 121.106 120.500 0.110 0.000 2.265 396 R HA 0.476 4.804 4.340 -0.020 0.000 0.314 396 R C -1.188 175.191 176.300 0.131 0.000 1.053 396 R CA -0.286 55.869 56.100 0.091 0.000 0.931 396 R CB 0.167 30.510 30.300 0.071 0.000 1.024 396 R HN 0.654 nan 8.270 nan 0.000 0.457 397 L N 6.088 127.365 121.223 0.090 0.000 2.276 397 L HA 0.380 4.708 4.340 -0.020 0.000 0.286 397 L C -0.041 176.870 176.870 0.070 0.000 1.061 397 L CA -0.386 54.517 54.840 0.106 0.000 0.807 397 L CB 1.442 43.545 42.059 0.073 0.000 1.177 397 L HN 0.613 nan 8.230 nan 0.000 0.429 398 M N 1.824 121.468 119.600 0.074 0.000 2.644 398 M HA 0.823 5.291 4.480 -0.020 0.000 0.316 398 M C 0.241 176.548 176.300 0.011 0.000 1.200 398 M CA -0.322 54.992 55.300 0.023 0.000 0.944 398 M CB 2.313 34.917 32.600 0.006 0.000 1.691 398 M HN 0.734 nan 8.290 nan 0.000 0.471 399 G N 0.658 109.404 108.800 -0.090 0.000 2.392 399 G HA2 -0.007 3.941 3.960 -0.020 0.000 0.677 399 G HA3 -0.007 3.941 3.960 -0.020 0.000 0.677 399 G C -2.233 172.571 174.900 -0.160 0.000 1.334 399 G CA -1.082 43.888 45.100 -0.217 0.000 0.961 399 G HN 0.643 nan 8.290 nan 0.000 0.616 400 D N 0.589 120.869 120.400 -0.200 0.000 2.192 400 D HA 0.441 5.069 4.640 -0.020 0.000 0.246 400 D C 0.349 176.618 176.300 -0.052 0.000 1.042 400 D CA -0.383 53.551 54.000 -0.109 0.000 0.847 400 D CB 2.006 42.737 40.800 -0.114 0.000 1.186 400 D HN 0.413 nan 8.370 nan 0.000 0.461 401 K N 0.719 121.099 120.400 -0.033 0.000 2.436 401 K HA 0.329 4.637 4.320 -0.020 0.000 0.275 401 K C 0.001 176.589 176.600 -0.020 0.000 0.999 401 K CA -0.082 56.192 56.287 -0.021 0.000 0.980 401 K CB 0.731 33.214 32.500 -0.028 0.000 0.919 401 K HN 0.460 nan 8.250 nan 0.000 0.484 402 A N 4.029 126.832 122.820 -0.028 0.000 2.261 402 A HA 0.616 4.924 4.320 -0.020 0.000 0.323 402 A C -2.301 175.238 177.584 -0.075 0.000 1.107 402 A CA -1.500 50.510 52.037 -0.045 0.000 0.883 402 A CB 0.104 19.058 19.000 -0.076 0.000 1.251 402 A HN 0.551 nan 8.150 nan 0.000 0.502 403 P HA 0.372 nan 4.420 nan 0.000 0.272 403 P C -2.590 174.633 177.300 -0.128 0.000 1.240 403 P CA -0.984 62.068 63.100 -0.079 0.000 0.791 403 P CB -0.467 31.204 31.700 -0.048 0.000 0.978 404 P HA 0.110 nan 4.420 nan 0.000 0.268 404 P C 0.871 178.077 177.300 -0.156 0.000 1.204 404 P CA 0.883 63.912 63.100 -0.118 0.000 0.768 404 P CB 0.095 31.750 31.700 -0.074 0.000 0.842 405 G N 2.787 111.467 108.800 -0.201 0.000 2.168 405 G HA2 -0.322 3.626 3.960 -0.020 0.000 0.263 405 G HA3 -0.322 3.626 3.960 -0.020 0.000 0.263 405 G C 0.561 175.171 174.900 -0.484 0.000 0.977 405 G CA 0.027 44.984 45.100 -0.239 0.000 0.659 405 G HN 0.602 nan 8.290 nan 0.000 0.533 406 R N -0.431 119.686 120.500 -0.638 0.000 2.642 406 R HA 0.529 4.857 4.340 -0.020 0.000 0.435 406 R C 0.835 176.388 176.300 -1.245 0.000 1.046 406 R CA 0.255 55.595 56.100 -1.266 0.000 1.103 406 R CB 0.872 30.783 30.300 -0.647 0.000 1.425 406 R HN 0.504 nan 8.270 nan 0.000 0.586 407 A N 0.714 123.086 122.820 -0.748 0.000 2.906 407 A HA 0.072 4.380 4.320 -0.020 0.000 0.289 407 A C 0.161 177.630 177.584 -0.192 0.000 1.675 407 A CA -0.459 51.358 52.037 -0.366 0.000 1.372 407 A CB -0.681 18.195 19.000 -0.206 0.000 1.091 407 A HN 0.616 nan 8.150 nan 0.000 0.579 408 W N 2.224 123.614 121.300 0.150 0.000 2.584 408 W HA 0.274 4.916 4.660 -0.030 0.000 0.264 408 W C 1.174 177.926 176.519 0.388 0.000 1.264 408 W CA 0.303 57.791 57.345 0.238 0.000 1.306 408 W CB 0.277 29.845 29.460 0.180 0.000 1.110 408 W HN 0.658 nan 8.180 nan 0.000 0.606 409 A N 0.849 123.975 122.820 0.509 0.000 2.312 409 A HA 0.485 4.793 4.320 -0.020 0.000 0.328 409 A C -0.501 177.465 177.584 0.638 0.000 1.158 409 A CA -0.895 51.405 52.037 0.438 0.000 0.821 409 A CB 0.096 19.346 19.000 0.417 0.000 1.170 409 A HN 0.196 nan 8.150 nan 0.000 0.490 410 W N 1.176 122.704 121.300 0.380 0.000 2.124 410 W HA 0.483 5.126 4.660 -0.028 0.000 0.356 410 W C -0.023 176.725 176.519 0.382 0.000 1.302 410 W CA -1.021 56.567 57.345 0.405 0.000 1.293 410 W CB -0.521 29.038 29.460 0.166 0.000 1.199 410 W HN 0.912 nan 8.180 nan 0.000 0.606 411 A N 3.605 126.752 122.820 0.546 0.000 2.288 411 A HA 0.669 4.977 4.320 -0.020 0.000 0.320 411 A C -0.744 176.950 177.584 0.182 0.000 1.217 411 A CA -0.958 51.289 52.037 0.351 0.000 0.840 411 A CB 0.289 19.456 19.000 0.278 0.000 1.179 411 A HN 0.695 nan 8.150 nan 0.000 0.504 412 L N 3.787 125.036 121.223 0.044 0.000 2.326 412 L HA 0.511 4.839 4.340 -0.020 0.000 0.278 412 L C -0.106 176.783 176.870 0.031 0.000 1.092 412 L CA -0.486 54.271 54.840 -0.139 0.000 0.810 412 L CB 0.795 42.722 42.059 -0.219 0.000 1.153 412 L HN 0.873 nan 8.230 nan 0.000 0.439 413 W N 3.248 124.512 121.300 -0.060 0.000 2.882 413 W HA 0.737 5.385 4.660 -0.020 0.000 0.345 413 W C -1.075 175.421 176.519 -0.037 0.000 1.125 413 W CA -0.808 56.515 57.345 -0.036 0.000 1.167 413 W CB 1.588 31.031 29.460 -0.027 0.000 1.431 413 W HN 0.663 nan 8.180 nan 0.000 0.543 414 E N 1.345 121.745 120.200 0.334 0.000 2.392 414 E HA 0.687 5.025 4.350 -0.020 0.000 0.279 414 E C -2.547 174.219 176.600 0.275 0.000 0.964 414 E CA -1.053 55.474 56.400 0.211 0.000 0.777 414 E CB 2.681 32.390 29.700 0.014 0.000 1.249 414 E HN 0.424 nan 8.360 nan 0.000 0.449 415 L N 1.221 122.586 121.223 0.238 0.000 2.580 415 L HA 0.404 4.732 4.340 -0.020 0.000 0.266 415 L C -1.454 175.477 176.870 0.102 0.000 0.955 415 L CA 0.106 55.042 54.840 0.159 0.000 0.886 415 L CB 2.408 44.566 42.059 0.166 0.000 1.263 415 L HN 0.701 nan 8.230 nan 0.000 0.406 416 T N 4.789 119.380 114.554 0.061 0.000 2.743 416 T HA 0.635 4.973 4.350 -0.020 0.000 0.293 416 T C -0.216 174.502 174.700 0.029 0.000 0.945 416 T CA -0.197 61.925 62.100 0.038 0.000 1.030 416 T CB 0.715 69.597 68.868 0.024 0.000 0.912 416 T HN 0.537 nan 8.240 nan 0.000 0.483 417 V N 2.369 122.297 119.914 0.023 0.000 2.864 417 V HA 0.793 4.901 4.120 -0.020 0.000 0.314 417 V C -2.704 173.392 176.094 0.004 0.000 1.073 417 V CA -3.164 59.144 62.300 0.012 0.000 0.956 417 V CB 1.709 33.536 31.823 0.008 0.000 1.023 417 V HN 0.513 nan 8.190 nan 0.000 0.435 418 P HA 0.423 nan 4.420 nan 0.000 0.279 418 P C -0.743 176.553 177.300 -0.008 0.000 1.239 418 P CA -0.121 62.977 63.100 -0.004 0.000 0.789 418 P CB 1.505 33.202 31.700 -0.005 0.000 0.933 419 V N -0.356 119.554 119.914 -0.007 0.000 2.638 419 V HA 0.500 4.608 4.120 -0.020 0.000 0.306 419 V C -0.321 175.767 176.094 -0.009 0.000 1.052 419 V CA -0.918 61.376 62.300 -0.010 0.000 0.885 419 V CB 2.236 34.054 31.823 -0.008 0.000 0.999 419 V HN 0.352 nan 8.190 nan 0.000 0.424 420 E N 3.007 123.200 120.200 -0.011 0.000 2.249 420 E HA 0.580 4.918 4.350 -0.020 0.000 0.280 420 E C 0.471 177.065 176.600 -0.009 0.000 1.016 420 E CA -0.345 56.049 56.400 -0.010 0.000 0.830 420 E CB 1.967 31.660 29.700 -0.012 0.000 1.081 420 E HN 1.144 nan 8.360 nan 0.000 0.395 421 A N 1.791 124.607 122.820 -0.007 0.000 2.584 421 A HA 0.293 4.601 4.320 -0.020 0.000 0.239 421 A C 1.210 178.791 177.584 -0.006 0.000 1.043 421 A CA 0.879 52.913 52.037 -0.006 0.000 0.756 421 A CB -0.593 18.404 19.000 -0.005 0.000 0.963 421 A HN 0.893 nan 8.150 nan 0.000 0.511 422 G N 2.349 111.145 108.800 -0.006 0.000 2.338 422 G HA2 0.008 3.956 3.960 -0.020 0.000 0.296 422 G HA3 0.008 3.956 3.960 -0.020 0.000 0.296 422 G C 0.304 175.199 174.900 -0.008 0.000 1.040 422 G CA 1.064 46.160 45.100 -0.006 0.000 1.004 422 G HN 2.448 nan 8.290 nan 0.000 0.509 423 T N -2.786 111.762 114.554 -0.010 0.000 2.916 423 T HA 0.727 5.065 4.350 -0.020 0.000 0.292 423 T C -0.596 174.096 174.700 -0.014 0.000 1.055 423 T CA -0.978 61.114 62.100 -0.013 0.000 1.009 423 T CB 2.777 71.635 68.868 -0.016 0.000 1.118 423 T HN 0.116 nan 8.240 nan 0.000 0.497 424 E N 1.764 121.954 120.200 -0.016 0.000 2.197 424 E HA 0.488 4.826 4.350 -0.020 0.000 0.281 424 E C -0.633 175.951 176.600 -0.026 0.000 0.995 424 E CA -0.536 55.854 56.400 -0.017 0.000 0.808 424 E CB 1.945 31.636 29.700 -0.015 0.000 1.093 424 E HN 0.583 nan 8.360 nan 0.000 0.394 425 L N 1.490 122.697 121.223 -0.027 0.000 2.346 425 L HA 0.407 4.735 4.340 -0.020 0.000 0.274 425 L C 0.228 177.074 176.870 -0.040 0.000 1.007 425 L CA -0.700 54.117 54.840 -0.038 0.000 0.818 425 L CB 1.784 43.822 42.059 -0.036 0.000 1.284 425 L HN 0.437 nan 8.230 nan 0.000 0.424 426 E N 3.341 123.508 120.200 -0.057 0.000 2.149 426 E HA 0.410 4.748 4.350 -0.020 0.000 0.255 426 E C -1.076 175.474 176.600 -0.083 0.000 0.888 426 E CA -0.532 55.833 56.400 -0.057 0.000 0.742 426 E CB 1.005 30.678 29.700 -0.046 0.000 1.164 426 E HN 0.466 nan 8.360 nan 0.000 0.422 427 I N 4.658 125.189 120.570 -0.066 0.000 2.352 427 I HA 0.202 4.360 4.170 -0.020 0.000 0.290 427 I C -0.473 175.611 176.117 -0.056 0.000 1.036 427 I CA -0.578 60.686 61.300 -0.060 0.000 1.336 427 I CB 1.145 39.139 38.000 -0.011 0.000 1.407 427 I HN 0.241 nan 8.210 nan 0.000 0.497 428 V N 5.744 125.610 119.914 -0.079 0.000 2.735 428 V HA 0.492 4.600 4.120 -0.020 0.000 0.310 428 V C -0.205 175.909 176.094 0.033 0.000 1.061 428 V CA -0.684 61.611 62.300 -0.009 0.000 0.913 428 V CB 1.883 33.671 31.823 -0.059 0.000 1.005 428 V HN 0.982 nan 8.190 nan 0.000 0.428 429 C N 3.158 122.505 119.300 0.078 0.000 2.707 429 C HA 1.019 5.467 4.460 -0.020 0.000 0.313 429 C C -0.790 174.124 174.990 -0.127 0.000 1.209 429 C CA -0.941 58.036 59.018 -0.067 0.000 1.635 429 C CB 1.383 29.007 27.740 -0.194 0.000 2.206 429 C HN 1.098 nan 8.230 nan 0.000 0.485 430 K N 2.006 122.215 120.400 -0.318 0.000 2.523 430 K HA 0.814 5.122 4.320 -0.020 0.000 0.257 430 K C -1.117 175.299 176.600 -0.307 0.000 0.932 430 K CA -0.319 55.773 56.287 -0.324 0.000 0.812 430 K CB 1.853 33.953 32.500 -0.668 0.000 1.326 430 K HN 1.241 nan 8.250 nan 0.000 0.433 431 A N 1.956 124.680 122.820 -0.161 0.000 2.330 431 A HA 0.771 5.079 4.320 -0.020 0.000 0.329 431 A C -1.038 176.482 177.584 -0.107 0.000 1.135 431 A CA -0.853 51.099 52.037 -0.142 0.000 0.817 431 A CB 1.721 20.687 19.000 -0.057 0.000 1.269 431 A HN 0.416 nan 8.150 nan 0.000 0.469 432 V N 2.418 122.258 119.914 -0.124 0.000 2.577 432 V HA 0.387 4.495 4.120 -0.020 0.000 0.303 432 V C -0.809 175.181 176.094 -0.174 0.000 1.042 432 V CA -0.656 61.569 62.300 -0.126 0.000 0.872 432 V CB 1.647 33.395 31.823 -0.125 0.000 0.998 432 V HN 1.113 nan 8.190 nan 0.000 0.423 433 D N 2.919 123.212 120.400 -0.179 0.000 2.478 433 D HA 0.218 4.846 4.640 -0.020 0.000 0.263 433 D C 1.331 177.427 176.300 -0.340 0.000 1.153 433 D CA 0.062 53.932 54.000 -0.217 0.000 1.038 433 D CB 1.145 41.840 40.800 -0.173 0.000 1.120 433 D HN 0.424 nan 8.370 nan 0.000 0.564 434 S N -1.204 114.322 115.700 -0.290 0.000 2.474 434 S HA -0.136 4.322 4.470 -0.020 0.000 0.235 434 S C 1.491 175.948 174.600 -0.240 0.000 0.997 434 S CA 0.811 58.822 58.200 -0.315 0.000 0.949 434 S CB -0.878 62.198 63.200 -0.206 0.000 0.766 434 S HN 0.544 nan 8.310 nan 0.000 0.517 435 S N -0.682 114.927 115.700 -0.152 0.000 2.605 435 S HA 0.214 4.672 4.470 -0.020 0.000 0.217 435 S C 0.183 174.839 174.600 0.093 0.000 0.958 435 S CA -0.492 57.698 58.200 -0.016 0.000 0.919 435 S CB -1.048 62.143 63.200 -0.014 0.000 0.780 435 S HN 0.482 nan 8.310 nan 0.000 0.507 436 Y N 0.576 120.848 120.300 -0.047 0.000 4.177 436 Y HA -0.249 4.283 4.550 -0.029 0.000 0.227 436 Y C 0.217 176.094 175.900 -0.039 0.000 1.154 436 Y CA 0.245 58.317 58.100 -0.046 0.000 1.887 436 Y CB -2.842 35.592 38.460 -0.042 0.000 1.594 436 Y HN 0.447 nan 8.280 nan 0.000 0.668 437 N N -0.206 118.518 118.700 0.039 0.000 2.453 437 N HA 0.462 5.190 4.740 -0.020 0.000 0.253 437 N C -0.095 175.427 175.510 0.019 0.000 1.252 437 N CA 0.374 53.440 53.050 0.027 0.000 0.917 437 N CB 0.926 39.414 38.487 0.001 0.000 1.117 437 N HN 0.189 nan 8.380 nan 0.000 0.442 438 V N -1.730 118.207 119.914 0.037 0.000 3.160 438 V HA 0.472 4.580 4.120 -0.020 0.000 0.310 438 V C -0.894 175.252 176.094 0.086 0.000 1.181 438 V CA -1.101 61.227 62.300 0.046 0.000 1.047 438 V CB 1.899 33.752 31.823 0.050 0.000 1.068 438 V HN 0.534 nan 8.190 nan 0.000 0.441 439 Q N 2.207 122.097 119.800 0.149 0.000 2.230 439 Q HA 0.527 4.855 4.340 -0.020 0.000 0.248 439 Q C -2.491 173.649 176.000 0.234 0.000 0.915 439 Q CA -1.765 54.166 55.803 0.213 0.000 0.900 439 Q CB 1.785 30.717 28.738 0.324 0.000 1.229 439 Q HN 0.691 nan 8.270 nan 0.000 0.439 440 P HA 0.071 nan 4.420 nan 0.000 0.276 440 P C -0.623 176.306 177.300 -0.618 0.000 1.244 440 P CA -0.231 62.787 63.100 -0.136 0.000 0.801 440 P CB 0.882 32.526 31.700 -0.094 0.000 1.006 441 D N -0.495 119.402 120.400 -0.838 0.000 2.117 441 D HA -0.065 4.563 4.640 -0.020 0.000 0.198 441 D C 0.858 176.594 176.300 -0.940 0.000 0.982 441 D CA 1.586 54.611 54.000 -1.625 0.000 0.828 441 D CB -0.233 39.980 40.800 -0.977 0.000 0.967 441 D HN 0.497 nan 8.370 nan 0.000 0.464 442 S N -1.323 114.106 115.700 -0.451 0.000 2.599 442 S HA 0.472 4.930 4.470 -0.020 0.000 0.287 442 S C 0.676 175.218 174.600 -0.096 0.000 1.105 442 S CA -0.854 57.215 58.200 -0.218 0.000 0.899 442 S CB 2.154 65.263 63.200 -0.151 0.000 1.100 442 S HN -0.125 nan 8.310 nan 0.000 0.482 443 V N 1.048 120.955 119.914 -0.012 0.000 2.599 443 V HA 0.117 4.225 4.120 -0.020 0.000 0.245 443 V C 2.924 179.084 176.094 0.111 0.000 1.046 443 V CA 1.372 63.710 62.300 0.063 0.000 1.065 443 V CB -1.718 30.172 31.823 0.111 0.000 0.703 443 V HN 1.018 nan 8.190 nan 0.000 0.464 444 A N 1.417 124.285 122.820 0.079 0.000 1.903 444 A HA -0.166 4.142 4.320 -0.020 0.000 0.219 444 A C 0.561 178.213 177.584 0.113 0.000 1.191 444 A CA 2.454 54.543 52.037 0.086 0.000 0.638 444 A CB -1.989 17.013 19.000 0.005 0.000 0.823 444 A HN 0.578 nan 8.150 nan 0.000 0.451 445 P HA -0.010 nan 4.420 nan 0.000 0.233 445 P C 0.971 178.322 177.300 0.085 0.000 1.167 445 P CA 0.852 63.986 63.100 0.056 0.000 0.770 445 P CB -0.166 31.541 31.700 0.011 0.000 0.837 446 I N -7.431 113.202 120.570 0.104 0.000 3.976 446 I HA 0.356 4.514 4.170 -0.020 0.000 0.337 446 I C 0.409 176.612 176.117 0.144 0.000 1.359 446 I CA -0.863 60.495 61.300 0.097 0.000 1.098 446 I CB -0.400 37.633 38.000 0.056 0.000 1.027 446 I HN -0.237 nan 8.210 nan 0.000 0.394 447 W N 4.657 125.966 121.300 0.015 0.000 2.193 447 W HA 0.243 4.891 4.660 -0.019 0.000 0.338 447 W C 0.003 176.536 176.519 0.022 0.000 1.310 447 W CA 0.431 57.789 57.345 0.022 0.000 1.243 447 W CB 0.460 29.930 29.460 0.016 0.000 1.165 447 W HN 0.452 nan 8.180 nan 0.000 0.566 448 N N 3.921 122.191 118.700 -0.717 0.000 2.416 448 N HA 0.282 5.010 4.740 -0.020 0.000 0.276 448 N C 0.402 175.104 175.510 -1.346 0.000 1.261 448 N CA -0.681 51.955 53.050 -0.690 0.000 0.790 448 N CB 1.082 39.422 38.487 -0.244 0.000 1.554 448 N HN 0.512 nan 8.380 nan 0.000 0.481 449 L N -2.744 117.932 121.223 -0.911 0.000 2.275 449 L HA 0.192 4.520 4.340 -0.020 0.000 0.215 449 L C 1.295 177.864 176.870 -0.501 0.000 1.119 449 L CA 0.825 55.191 54.840 -0.789 0.000 0.790 449 L CB -0.180 41.426 42.059 -0.755 0.000 0.919 449 L HN 0.468 nan 8.230 nan 0.000 0.443 450 R N 0.956 121.236 120.500 -0.367 0.000 2.280 450 R HA 0.158 4.486 4.340 -0.020 0.000 0.195 450 R C 1.328 177.583 176.300 -0.075 0.000 0.935 450 R CA 0.764 56.796 56.100 -0.113 0.000 1.033 450 R CB 0.087 30.382 30.300 -0.008 0.000 0.964 450 R HN 0.657 nan 8.270 nan 0.000 0.489 451 G N 1.567 110.232 108.800 -0.225 0.000 2.160 451 G HA2 -0.278 3.670 3.960 -0.020 0.000 0.251 451 G HA3 -0.278 3.670 3.960 -0.020 0.000 0.251 451 G C 0.381 175.268 174.900 -0.021 0.000 1.008 451 G CA 0.568 45.582 45.100 -0.143 0.000 0.724 451 G HN 0.275 nan 8.290 nan 0.000 0.514 452 V N -2.551 117.355 119.914 -0.014 0.000 3.134 452 V HA 0.793 4.901 4.120 -0.020 0.000 0.313 452 V C 1.555 177.669 176.094 0.034 0.000 1.069 452 V CA -0.468 61.868 62.300 0.061 0.000 1.048 452 V CB 1.440 33.333 31.823 0.116 0.000 1.119 452 V HN 1.133 nan 8.190 nan 0.000 0.461 453 L N 0.231 121.492 121.223 0.064 0.000 3.550 453 L HA -0.137 4.191 4.340 -0.020 0.000 0.523 453 L C 0.465 177.369 176.870 0.055 0.000 1.312 453 L CA 0.935 55.812 54.840 0.060 0.000 0.864 453 L CB -1.438 40.646 42.059 0.042 0.000 1.592 453 L HN 0.981 nan 8.230 nan 0.000 0.859 454 S N 0.086 115.827 115.700 0.067 0.000 2.543 454 S HA 0.483 4.941 4.470 -0.020 0.000 0.299 454 S C 0.974 175.633 174.600 0.098 0.000 1.125 454 S CA 0.155 58.401 58.200 0.076 0.000 1.098 454 S CB 0.343 63.591 63.200 0.081 0.000 1.063 454 S HN 0.477 nan 8.310 nan 0.000 0.493 455 T N 0.938 115.552 114.554 0.101 0.000 3.145 455 T HA 0.541 4.879 4.350 -0.020 0.000 0.281 455 T C 0.611 175.395 174.700 0.139 0.000 1.003 455 T CA -0.033 62.144 62.100 0.128 0.000 0.901 455 T CB 0.277 69.222 68.868 0.128 0.000 1.112 455 T HN 0.548 nan 8.240 nan 0.000 0.535 456 A N 1.223 124.107 122.820 0.107 0.000 2.386 456 A HA 0.477 4.785 4.320 -0.020 0.000 0.246 456 A C 0.235 177.960 177.584 0.234 0.000 1.089 456 A CA -0.671 51.406 52.037 0.066 0.000 0.790 456 A CB -0.162 18.827 19.000 -0.018 0.000 1.042 456 A HN 0.521 nan 8.150 nan 0.000 0.497 457 W N 0.897 122.270 121.300 0.123 0.000 2.409 457 W HA 0.029 4.670 4.660 -0.032 0.000 0.338 457 W C 0.961 177.596 176.519 0.193 0.000 1.273 457 W CA 0.305 57.741 57.345 0.152 0.000 1.299 457 W CB -0.731 28.836 29.460 0.177 0.000 1.192 457 W HN 0.662 nan 8.180 nan 0.000 0.565 458 H N 4.169 123.421 119.070 0.303 0.000 2.767 458 H HA 0.275 4.819 4.556 -0.020 0.000 0.316 458 H C -0.215 175.235 175.328 0.204 0.000 1.059 458 H CA -0.185 55.985 56.048 0.204 0.000 1.461 458 H CB 0.514 30.358 29.762 0.137 0.000 1.475 458 H HN 0.282 nan 8.280 nan 0.000 0.531 459 R N 4.158 124.601 120.500 -0.095 0.000 2.437 459 R HA 0.375 4.703 4.340 -0.020 0.000 0.310 459 R C -1.238 174.901 176.300 -0.268 0.000 0.955 459 R CA -0.868 55.165 56.100 -0.111 0.000 0.851 459 R CB 2.209 32.531 30.300 0.037 0.000 1.161 459 R HN 0.267 nan 8.270 nan 0.000 0.446 460 V N 4.167 123.955 119.914 -0.210 0.000 2.407 460 V HA 0.402 4.510 4.120 -0.020 0.000 0.291 460 V C -0.070 175.984 176.094 -0.066 0.000 1.018 460 V CA -0.875 61.333 62.300 -0.153 0.000 0.842 460 V CB 1.651 33.389 31.823 -0.142 0.000 0.996 460 V HN 0.663 nan 8.190 nan 0.000 0.426 461 R N 3.469 123.946 120.500 -0.038 0.000 2.265 461 R HA 0.757 5.085 4.340 -0.020 0.000 0.319 461 R C -0.537 175.755 176.300 -0.013 0.000 1.006 461 R CA -0.384 55.703 56.100 -0.022 0.000 0.880 461 R CB 1.868 32.161 30.300 -0.011 0.000 1.077 461 R HN 0.662 nan 8.270 nan 0.000 0.454 462 V N -1.137 118.769 119.914 -0.013 0.000 3.160 462 V HA 0.737 4.845 4.120 -0.020 0.000 0.310 462 V C -0.374 175.715 176.094 -0.008 0.000 1.181 462 V CA -0.956 61.340 62.300 -0.007 0.000 1.047 462 V CB 2.163 33.983 31.823 -0.005 0.000 1.068 462 V HN 0.833 nan 8.190 nan 0.000 0.441 463 S N 0.265 115.962 115.700 -0.005 0.000 2.607 463 S HA 0.884 5.342 4.470 -0.020 0.000 0.303 463 S C -0.649 173.947 174.600 -0.005 0.000 1.086 463 S CA -0.753 57.444 58.200 -0.006 0.000 0.995 463 S CB 1.654 64.852 63.200 -0.004 0.000 1.084 463 S HN 1.293 nan 8.310 nan 0.000 0.507 464 V N 2.283 122.193 119.914 -0.006 0.000 2.472 464 V HA 0.377 4.485 4.120 -0.020 0.000 0.290 464 V C 0.295 176.387 176.094 -0.004 0.000 1.037 464 V CA -0.746 61.551 62.300 -0.005 0.000 0.908 464 V CB 1.083 32.901 31.823 -0.007 0.000 0.985 464 V HN 0.947 nan 8.190 nan 0.000 0.454 465 Q N 1.936 121.735 119.800 -0.003 0.000 2.500 465 Q HA 0.229 4.557 4.340 -0.020 0.000 0.215 465 Q C -0.589 175.410 176.000 -0.002 0.000 1.062 465 Q CA -0.429 55.373 55.803 -0.002 0.000 0.996 465 Q CB 0.586 29.324 28.738 -0.001 0.000 1.239 465 Q HN 0.685 nan 8.270 nan 0.000 0.578 466 D N 0.000 120.399 120.400 -0.002 0.000 6.856 466 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 466 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 466 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 466 D HN 0.000 nan 8.370 nan 0.000 0.683