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 3adx_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKX XXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETXXXXH PLLQEIY 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.598 176.600 -0.003 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 0.439 116.135 115.700 -0.006 0.000 2.488 208 S HA -0.100 4.370 4.470 0.001 0.000 0.246 208 S C 1.665 176.263 174.600 -0.004 0.000 0.992 208 S CA 1.499 59.694 58.200 -0.008 0.000 0.963 208 S CB -0.269 62.924 63.200 -0.012 0.000 0.754 208 S HN 0.459 nan 8.310 nan 0.000 0.519 209 A N 1.551 124.371 122.820 -0.001 0.000 1.855 209 A HA -0.072 4.249 4.320 0.001 0.000 0.215 209 A C 2.008 179.596 177.584 0.007 0.000 1.191 209 A CA 1.530 53.569 52.037 0.003 0.000 0.613 209 A CB -0.904 18.097 19.000 0.003 0.000 0.829 209 A HN 0.605 nan 8.150 nan 0.000 0.442 210 D N -0.369 120.035 120.400 0.005 0.000 2.182 210 D HA -0.134 4.506 4.640 0.001 0.000 0.201 210 D C 1.809 178.118 176.300 0.014 0.000 0.986 210 D CA 1.185 55.189 54.000 0.007 0.000 0.847 210 D CB -0.084 40.717 40.800 0.003 0.000 0.942 210 D HN 0.248 nan 8.370 nan 0.000 0.467 211 L N 0.983 122.213 121.223 0.011 0.000 1.994 211 L HA -0.136 4.204 4.340 0.001 0.000 0.208 211 L C 2.504 179.390 176.870 0.025 0.000 1.071 211 L CA 1.483 56.333 54.840 0.016 0.000 0.745 211 L CB -0.530 41.530 42.059 0.001 0.000 0.892 211 L HN -0.082 nan 8.230 nan 0.000 0.431 212 R N -0.821 119.690 120.500 0.018 0.000 2.148 212 R HA -0.009 4.332 4.340 0.001 0.000 0.223 212 R C 2.189 178.515 176.300 0.044 0.000 1.088 212 R CA 1.051 57.164 56.100 0.023 0.000 0.985 212 R CB -0.513 29.791 30.300 0.008 0.000 0.880 212 R HN 0.381 nan 8.270 nan 0.000 0.451 213 A N 1.498 124.344 122.820 0.043 0.000 1.898 213 A HA -0.149 4.172 4.320 0.001 0.000 0.216 213 A C 2.109 179.749 177.584 0.093 0.000 1.181 213 A CA 0.924 52.997 52.037 0.059 0.000 0.620 213 A CB -0.413 18.608 19.000 0.035 0.000 0.819 213 A HN 0.213 nan 8.150 nan 0.000 0.442 214 L N -0.094 121.173 121.223 0.073 0.000 2.046 214 L HA -0.074 4.266 4.340 0.001 0.000 0.208 214 L C 2.634 179.605 176.870 0.167 0.000 1.077 214 L CA 2.236 57.136 54.840 0.100 0.000 0.747 214 L CB -0.865 41.234 42.059 0.067 0.000 0.896 214 L HN 0.344 nan 8.230 nan 0.000 0.432 215 A N -0.445 122.451 122.820 0.127 0.000 1.877 215 A HA -0.267 4.053 4.320 0.001 0.000 0.216 215 A C 2.361 180.047 177.584 0.170 0.000 1.186 215 A CA 2.052 54.168 52.037 0.132 0.000 0.620 215 A CB -0.685 18.359 19.000 0.072 0.000 0.822 215 A HN 0.444 nan 8.150 nan 0.000 0.443 216 K N -0.263 120.230 120.400 0.154 0.000 2.057 216 K HA -0.208 4.113 4.320 0.001 0.000 0.207 216 K C 2.026 178.772 176.600 0.243 0.000 1.049 216 K CA 2.076 58.474 56.287 0.185 0.000 0.931 216 K CB -0.697 31.884 32.500 0.136 0.000 0.714 216 K HN 0.710 nan 8.250 nan 0.000 0.440 217 H N 0.460 119.610 119.070 0.135 0.000 2.319 217 H HA -0.101 4.455 4.556 0.001 0.000 0.299 217 H C 1.885 177.311 175.328 0.163 0.000 1.092 217 H CA 2.113 58.234 56.048 0.122 0.000 1.302 217 H CB -0.097 29.713 29.762 0.081 0.000 1.373 217 H HN 0.206 nan 8.280 nan 0.000 0.497 218 L N -0.262 121.089 121.223 0.213 0.000 2.046 218 L HA -0.216 4.124 4.340 0.001 0.000 0.208 218 L C 2.729 179.782 176.870 0.306 0.000 1.077 218 L CA 1.487 56.477 54.840 0.250 0.000 0.747 218 L CB -0.777 41.476 42.059 0.323 0.000 0.896 218 L HN 0.259 nan 8.230 nan 0.000 0.432 219 Y N 1.323 121.704 120.300 0.134 0.000 2.114 219 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 219 Y C 2.330 178.324 175.900 0.155 0.000 1.143 219 Y CA 1.788 59.951 58.100 0.105 0.000 1.135 219 Y CB -0.355 38.135 38.460 0.049 0.000 0.980 219 Y HN 0.211 nan 8.280 nan 0.000 0.499 220 D N -0.684 119.728 120.400 0.020 0.000 2.104 220 D HA -0.224 4.417 4.640 0.001 0.000 0.194 220 D C 2.469 178.709 176.300 -0.100 0.000 0.994 220 D CA 1.762 55.706 54.000 -0.093 0.000 0.830 220 D CB -0.718 40.081 40.800 -0.001 0.000 0.959 220 D HN 0.389 nan 8.370 nan 0.000 0.452 221 S N -0.721 114.943 115.700 -0.061 0.000 2.368 221 S HA -0.231 4.239 4.470 0.001 0.000 0.225 221 S C 2.088 176.773 174.600 0.142 0.000 1.030 221 S CA 0.974 59.175 58.200 0.002 0.000 0.999 221 S CB -0.524 62.644 63.200 -0.054 0.000 0.844 221 S HN 0.359 nan 8.310 nan 0.000 0.459 222 Y N 1.721 122.075 120.300 0.089 0.000 2.165 222 Y HA -0.085 4.465 4.550 0.001 0.000 0.286 222 Y C 1.952 177.820 175.900 -0.053 0.000 1.155 222 Y CA 1.692 59.775 58.100 -0.029 0.000 1.164 222 Y CB -0.344 38.086 38.460 -0.051 0.000 0.978 222 Y HN 0.256 nan 8.280 nan 0.000 0.513 223 I N 0.696 121.260 120.570 -0.010 0.000 2.286 223 I HA -0.246 3.925 4.170 0.001 0.000 0.248 223 I C 2.401 178.431 176.117 -0.145 0.000 1.115 223 I CA 1.396 62.618 61.300 -0.128 0.000 1.392 223 I CB -1.075 36.771 38.000 -0.257 0.000 1.065 223 I HN 0.260 nan 8.210 nan 0.000 0.418 224 K N 0.785 121.101 120.400 -0.141 0.000 2.103 224 K HA -0.047 4.274 4.320 0.001 0.000 0.204 224 K C 2.137 178.610 176.600 -0.212 0.000 1.052 224 K CA 1.124 57.328 56.287 -0.139 0.000 0.945 224 K CB 0.133 32.570 32.500 -0.105 0.000 0.722 224 K HN 0.182 nan 8.250 nan 0.000 0.443 225 S N -0.121 115.373 115.700 -0.344 0.000 2.425 225 S HA 0.070 4.540 4.470 0.001 0.000 0.225 225 S C 0.134 174.257 174.600 -0.795 0.000 1.024 225 S CA 0.312 58.150 58.200 -0.604 0.000 0.951 225 S CB 0.030 62.729 63.200 -0.836 0.000 0.796 225 S HN 0.094 nan 8.310 nan 0.000 0.498 226 F N 1.663 121.411 119.950 -0.336 0.000 2.308 226 F HA 0.407 4.934 4.527 0.000 0.000 0.370 226 F C -1.792 173.852 175.800 -0.260 0.000 1.100 226 F CA -2.693 55.087 58.000 -0.367 0.000 1.108 226 F CB 0.690 39.293 39.000 -0.662 0.000 1.293 226 F HN -0.057 nan 8.300 nan 0.000 0.478 227 P HA -0.215 nan 4.420 nan 0.000 0.213 227 P C 0.284 177.583 177.300 -0.002 0.000 1.176 227 P CA 1.038 64.124 63.100 -0.023 0.000 0.919 227 P CB 0.235 31.927 31.700 -0.013 0.000 0.791 228 L N 0.887 122.116 121.223 0.011 0.000 2.312 228 L HA 0.225 4.565 4.340 0.001 0.000 0.287 228 L C 0.362 177.241 176.870 0.015 0.000 1.091 228 L CA -0.268 54.583 54.840 0.020 0.000 0.846 228 L CB -0.724 41.350 42.059 0.025 0.000 1.219 228 L HN 0.002 nan 8.230 nan 0.000 0.439 229 T N 0.455 115.034 114.554 0.041 0.000 2.816 229 T HA 0.191 4.541 4.350 0.001 0.000 0.282 229 T C 1.104 175.872 174.700 0.114 0.000 0.993 229 T CA -0.263 61.893 62.100 0.092 0.000 0.994 229 T CB 0.916 69.878 68.868 0.158 0.000 1.025 229 T HN 0.656 nan 8.240 nan 0.000 0.529 230 K N 0.465 120.965 120.400 0.166 0.000 2.057 230 K HA -0.076 4.244 4.320 0.001 0.000 0.207 230 K C 2.483 179.151 176.600 0.112 0.000 1.049 230 K CA 1.216 57.584 56.287 0.134 0.000 0.931 230 K CB -0.882 31.707 32.500 0.149 0.000 0.714 230 K HN 0.733 nan 8.250 nan 0.000 0.440 231 A N 1.412 124.308 122.820 0.126 0.000 1.892 231 A HA -0.239 4.081 4.320 0.001 0.000 0.218 231 A C 2.009 179.642 177.584 0.081 0.000 1.188 231 A CA 2.044 54.142 52.037 0.100 0.000 0.631 231 A CB -0.510 18.561 19.000 0.117 0.000 0.822 231 A HN 0.240 nan 8.150 nan 0.000 0.447 232 K N -0.216 120.235 120.400 0.085 0.000 1.991 232 K HA -0.034 4.286 4.320 0.001 0.000 0.212 232 K C 2.256 178.894 176.600 0.063 0.000 1.049 232 K CA 1.666 57.993 56.287 0.067 0.000 0.932 232 K CB -0.753 31.785 32.500 0.063 0.000 0.717 232 K HN 0.413 nan 8.250 nan 0.000 0.441 233 A N 1.071 123.934 122.820 0.072 0.000 1.917 233 A HA -0.239 4.082 4.320 0.001 0.000 0.219 233 A C 2.054 179.681 177.584 0.071 0.000 1.182 233 A CA 1.785 53.868 52.037 0.077 0.000 0.633 233 A CB -0.463 18.588 19.000 0.086 0.000 0.819 233 A HN 0.147 nan 8.150 nan 0.000 0.448 234 R N -0.470 120.070 120.500 0.066 0.000 2.081 234 R HA -0.098 4.243 4.340 0.001 0.000 0.235 234 R C 2.472 178.793 176.300 0.035 0.000 1.131 234 R CA 1.488 57.619 56.100 0.052 0.000 0.960 234 R CB -1.383 28.946 30.300 0.049 0.000 0.856 234 R HN 0.555 nan 8.270 nan 0.000 0.436 235 A N 1.208 124.049 122.820 0.035 0.000 1.883 235 A HA -0.148 4.172 4.320 0.001 0.000 0.217 235 A C 2.350 179.941 177.584 0.013 0.000 1.186 235 A CA 1.454 53.505 52.037 0.023 0.000 0.624 235 A CB -0.570 18.447 19.000 0.029 0.000 0.822 235 A HN 0.228 nan 8.150 nan 0.000 0.444 236 I N -0.585 119.998 120.570 0.022 0.000 2.315 236 I HA -0.229 3.942 4.170 0.001 0.000 0.248 236 I C 2.358 178.463 176.117 -0.021 0.000 1.117 236 I CA 0.981 62.288 61.300 0.012 0.000 1.404 236 I CB -0.283 37.741 38.000 0.040 0.000 1.071 236 I HN 0.301 nan 8.210 nan 0.000 0.419 237 L N 0.178 121.399 121.223 -0.003 0.000 2.044 237 L HA -0.156 4.185 4.340 0.001 0.000 0.205 237 L C 2.715 179.544 176.870 -0.069 0.000 1.075 237 L CA 1.892 56.709 54.840 -0.039 0.000 0.747 237 L CB -0.882 41.203 42.059 0.044 0.000 0.903 237 L HN 0.383 nan 8.230 nan 0.000 0.435 238 T N -2.912 111.623 114.554 -0.032 0.000 3.085 238 T HA 0.137 4.487 4.350 0.001 0.000 0.263 238 T C 1.195 175.867 174.700 -0.046 0.000 1.127 238 T CA 0.393 62.472 62.100 -0.035 0.000 1.103 238 T CB -0.111 68.748 68.868 -0.014 0.000 0.921 238 T HN 0.465 nan 8.240 nan 0.000 0.510 239 G N 1.427 110.198 108.800 -0.049 0.000 2.531 239 G HA2 -0.097 3.863 3.960 0.001 0.000 0.283 239 G HA3 -0.097 3.863 3.960 0.001 0.000 0.283 239 G C -0.347 174.537 174.900 -0.027 0.000 1.068 239 G CA -0.057 45.015 45.100 -0.047 0.000 1.273 239 G HN 0.634 nan 8.290 nan 0.000 0.532 245 S N 3.199 118.912 115.700 0.023 0.000 3.129 245 S HA -0.060 4.410 4.470 0.001 0.000 0.371 245 S C -1.911 172.721 174.600 0.052 0.000 1.196 245 S CA -0.022 58.187 58.200 0.015 0.000 0.989 245 S CB -0.261 62.936 63.200 -0.005 0.000 0.695 245 S HN 0.269 nan 8.310 nan 0.000 0.499 246 P HA 0.203 nan 4.420 nan 0.000 0.272 246 P C -0.248 177.147 177.300 0.158 0.000 1.223 246 P CA -0.541 62.636 63.100 0.129 0.000 0.784 246 P CB 0.381 32.164 31.700 0.140 0.000 0.923 247 F N 2.850 122.864 119.950 0.107 0.000 2.495 247 F HA 0.179 4.706 4.527 0.000 0.000 0.365 247 F C -0.313 175.585 175.800 0.164 0.000 1.090 247 F CA 0.065 58.133 58.000 0.114 0.000 1.235 247 F CB 0.378 39.440 39.000 0.103 0.000 1.119 247 F HN -0.043 nan 8.300 nan 0.000 0.562 248 V N 8.209 127.781 119.914 -0.570 0.000 2.407 248 V HA 0.280 4.401 4.120 0.001 0.000 0.278 248 V C 0.204 176.115 176.094 -0.305 0.000 1.037 248 V CA -0.668 61.521 62.300 -0.185 0.000 0.900 248 V CB 1.312 33.141 31.823 0.009 0.000 0.983 248 V HN 0.546 nan 8.190 nan 0.000 0.459 249 I N 6.296 126.832 120.570 -0.057 0.000 2.359 249 I HA 0.280 4.450 4.170 0.001 0.000 0.284 249 I C 0.149 176.082 176.117 -0.308 0.000 1.018 249 I CA -0.323 60.831 61.300 -0.243 0.000 1.173 249 I CB 0.718 38.672 38.000 -0.077 0.000 1.326 249 I HN 0.848 nan 8.210 nan 0.000 0.462 250 Y N 3.018 123.145 120.300 -0.290 0.000 2.453 250 Y HA 0.424 4.974 4.550 0.000 0.000 0.247 250 Y C -0.132 175.604 175.900 -0.273 0.000 1.124 250 Y CA -0.817 57.169 58.100 -0.190 0.000 1.243 250 Y CB 0.086 38.504 38.460 -0.070 0.000 1.213 250 Y HN 0.511 nan 8.280 nan 0.000 0.523 251 D N -2.328 117.490 120.400 -0.971 0.000 2.713 251 D HA 0.125 4.765 4.640 0.001 0.000 0.306 251 D C 0.700 176.623 176.300 -0.629 0.000 1.299 251 D CA -0.672 52.990 54.000 -0.563 0.000 0.823 251 D CB 0.270 40.999 40.800 -0.119 0.000 1.353 251 D HN -0.157 nan 8.370 nan 0.000 0.447 252 M N 0.405 119.946 119.600 -0.099 0.000 2.110 252 M HA -0.134 4.346 4.480 0.001 0.000 0.257 252 M C 1.475 177.707 176.300 -0.113 0.000 1.071 252 M CA 1.729 57.023 55.300 -0.009 0.000 1.096 252 M CB -1.587 31.066 32.600 0.088 0.000 1.300 252 M HN 0.518 nan 8.290 nan 0.000 0.411 253 N N 0.456 119.091 118.700 -0.108 0.000 2.166 253 N HA -0.110 4.630 4.740 0.001 0.000 0.186 253 N C 1.763 177.200 175.510 -0.122 0.000 1.019 253 N CA 1.886 54.884 53.050 -0.087 0.000 0.856 253 N CB -0.231 38.233 38.487 -0.037 0.000 0.993 253 N HN 0.480 nan 8.380 nan 0.000 0.426 254 S N 0.941 116.473 115.700 -0.281 0.000 2.383 254 S HA -0.093 4.377 4.470 0.001 0.000 0.227 254 S C 2.062 176.636 174.600 -0.045 0.000 1.026 254 S CA 0.510 58.573 58.200 -0.228 0.000 0.981 254 S CB -0.606 62.095 63.200 -0.832 0.000 0.818 254 S HN 0.207 nan 8.310 nan 0.000 0.472 255 L N 1.524 122.615 121.223 -0.221 0.000 1.994 255 L HA 0.100 4.440 4.340 0.001 0.000 0.208 255 L C 2.588 179.384 176.870 -0.123 0.000 1.071 255 L CA 2.242 57.010 54.840 -0.120 0.000 0.745 255 L CB -0.821 41.167 42.059 -0.117 0.000 0.892 255 L HN 0.427 nan 8.230 nan 0.000 0.431 256 M N -1.369 118.162 119.600 -0.115 0.000 2.149 256 M HA -0.282 4.199 4.480 0.001 0.000 0.261 256 M C 2.294 178.500 176.300 -0.158 0.000 1.064 256 M CA 2.381 57.605 55.300 -0.128 0.000 1.102 256 M CB -0.107 32.445 32.600 -0.080 0.000 1.369 256 M HN 0.546 nan 8.290 nan 0.000 0.408 257 M N -0.740 118.790 119.600 -0.117 0.000 2.123 257 M HA -0.029 4.451 4.480 0.001 0.000 0.263 257 M C 1.937 178.003 176.300 -0.390 0.000 1.069 257 M CA 1.934 57.142 55.300 -0.154 0.000 1.133 257 M CB -0.520 32.086 32.600 0.009 0.000 1.356 257 M HN 0.367 nan 8.290 nan 0.000 0.415 258 G N 0.033 108.563 108.800 -0.450 0.000 2.462 258 G HA2 -0.225 3.735 3.960 0.001 0.000 0.220 258 G HA3 -0.225 3.735 3.960 0.001 0.000 0.220 258 G C 1.255 175.842 174.900 -0.522 0.000 1.121 258 G CA 1.033 45.691 45.100 -0.737 0.000 0.758 258 G HN 0.596 nan 8.290 nan 0.000 0.559 259 E N 0.891 120.767 120.200 -0.539 0.000 2.047 259 E HA -0.106 4.244 4.350 0.001 0.000 0.191 259 E C 1.981 178.345 176.600 -0.394 0.000 0.987 259 E CA 1.194 57.202 56.400 -0.654 0.000 0.799 259 E CB -0.052 29.312 29.700 -0.559 0.000 0.752 259 E HN 0.563 nan 8.360 nan 0.000 0.449 260 D N 0.526 120.748 120.400 -0.297 0.000 2.363 260 D HA -0.115 4.525 4.640 0.001 0.000 0.220 260 D C 1.652 177.834 176.300 -0.196 0.000 0.994 260 D CA 0.644 54.520 54.000 -0.207 0.000 0.890 260 D CB 0.131 40.837 40.800 -0.158 0.000 0.906 260 D HN -0.001 nan 8.370 nan 0.000 0.530 261 K N 1.392 121.629 120.400 -0.270 0.000 2.157 261 K HA 0.127 4.448 4.320 0.001 0.000 0.207 261 K C 2.014 178.518 176.600 -0.160 0.000 1.030 261 K CA 0.410 56.547 56.287 -0.249 0.000 0.965 261 K CB -0.418 31.816 32.500 -0.444 0.000 0.877 261 K HN 0.019 nan 8.250 nan 0.000 0.460 262 I N 1.059 121.542 120.570 -0.146 0.000 2.353 262 I HA -0.096 4.074 4.170 0.001 0.000 0.248 262 I C 0.015 176.169 176.117 0.063 0.000 1.119 262 I CA 0.698 62.016 61.300 0.030 0.000 1.417 262 I CB -0.166 37.979 38.000 0.242 0.000 1.078 262 I HN 0.254 nan 8.210 nan 0.000 0.421 263 K N 0.377 120.772 120.400 -0.008 0.000 3.585 263 K HA -0.192 4.128 4.320 0.001 0.000 0.275 263 K C 0.532 177.203 176.600 0.119 0.000 1.026 263 K CA -0.077 56.200 56.287 -0.018 0.000 0.800 263 K CB -1.916 30.568 32.500 -0.027 0.000 1.401 263 K HN 0.255 nan 8.250 nan 0.000 0.453 264 F N -0.030 119.848 119.950 -0.121 0.000 2.060 264 F HA -0.395 4.133 4.527 0.001 0.000 0.293 264 F C 1.520 177.182 175.800 -0.231 0.000 1.096 264 F CA 1.707 59.616 58.000 -0.151 0.000 1.241 264 F CB -0.135 38.769 39.000 -0.161 0.000 0.959 264 F HN 0.562 nan 8.300 nan 0.000 0.499 276 E N 1.532 121.735 120.200 0.005 0.000 3.702 276 E HA -0.148 4.202 4.350 0.001 0.000 0.159 276 E C 0.547 177.133 176.600 -0.024 0.000 1.963 276 E CA 0.445 56.842 56.400 -0.004 0.000 0.824 276 E CB -0.616 29.084 29.700 -0.001 0.000 1.065 276 E HN 0.542 nan 8.360 nan 0.000 0.346 277 V N 2.562 122.471 119.914 -0.008 0.000 2.295 277 V HA -0.326 3.794 4.120 0.001 0.000 0.246 277 V C 2.487 178.549 176.094 -0.054 0.000 1.049 277 V CA 2.524 64.828 62.300 0.006 0.000 1.024 277 V CB -0.592 31.274 31.823 0.071 0.000 0.648 277 V HN 0.744 nan 8.190 nan 0.000 0.447 278 A N -0.123 122.626 122.820 -0.117 0.000 1.948 278 A HA -0.238 4.082 4.320 0.001 0.000 0.220 278 A C 2.191 179.438 177.584 -0.560 0.000 1.177 278 A CA 2.284 54.155 52.037 -0.276 0.000 0.636 278 A CB -0.581 18.281 19.000 -0.230 0.000 0.815 278 A HN 0.546 nan 8.150 nan 0.000 0.449 279 I N -1.479 118.834 120.570 -0.428 0.000 2.277 279 I HA -0.189 3.981 4.170 0.001 0.000 0.243 279 I C 2.722 178.748 176.117 -0.152 0.000 1.094 279 I CA 1.003 62.096 61.300 -0.345 0.000 1.393 279 I CB -0.348 37.578 38.000 -0.123 0.000 1.078 279 I HN 0.268 nan 8.210 nan 0.000 0.417 280 R N 0.665 121.112 120.500 -0.087 0.000 2.127 280 R HA -0.128 4.213 4.340 0.001 0.000 0.238 280 R C 2.255 178.552 176.300 -0.005 0.000 1.134 280 R CA 1.326 57.402 56.100 -0.040 0.000 0.975 280 R CB -0.311 29.981 30.300 -0.012 0.000 0.865 280 R HN 0.391 nan 8.270 nan 0.000 0.447 281 I N 0.007 120.596 120.570 0.032 0.000 2.133 281 I HA -0.276 3.894 4.170 0.001 0.000 0.238 281 I C 2.295 178.516 176.117 0.173 0.000 1.074 281 I CA 1.053 62.438 61.300 0.142 0.000 1.342 281 I CB -0.404 37.710 38.000 0.190 0.000 1.053 281 I HN 0.068 nan 8.210 nan 0.000 0.404 282 F N 2.176 122.105 119.950 -0.034 0.000 2.154 282 F HA -0.308 4.219 4.527 0.000 0.000 0.301 282 F C 2.419 178.158 175.800 -0.101 0.000 1.087 282 F CA 1.820 59.733 58.000 -0.145 0.000 1.274 282 F CB -0.704 38.072 39.000 -0.373 0.000 1.009 282 F HN 0.040 nan 8.300 nan 0.000 0.485 283 Q N 0.554 120.073 119.800 -0.470 0.000 2.061 283 Q HA -0.034 4.307 4.340 0.001 0.000 0.204 283 Q C 2.630 178.424 176.000 -0.343 0.000 0.984 283 Q CA 2.076 57.554 55.803 -0.541 0.000 0.846 283 Q CB -1.344 27.229 28.738 -0.276 0.000 0.902 283 Q HN 0.526 nan 8.270 nan 0.000 0.421 284 G N -0.388 108.336 108.800 -0.127 0.000 2.450 284 G HA2 -0.326 3.634 3.960 0.001 0.000 0.220 284 G HA3 -0.326 3.634 3.960 0.001 0.000 0.220 284 G C 1.731 176.620 174.900 -0.019 0.000 1.130 284 G CA 1.057 46.136 45.100 -0.035 0.000 0.760 284 G HN 0.536 nan 8.290 nan 0.000 0.557 285 C N -0.176 119.122 119.300 -0.003 0.000 2.429 285 C HA -0.053 4.407 4.460 0.001 0.000 0.277 285 C C 2.872 177.828 174.990 -0.056 0.000 1.262 285 C CA 1.601 60.661 59.018 0.069 0.000 1.733 285 C CB -0.733 27.185 27.740 0.297 0.000 2.010 285 C HN 0.453 nan 8.230 nan 0.000 0.483 286 Q N -0.219 119.422 119.800 -0.265 0.000 2.050 286 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 286 Q C 1.991 177.747 176.000 -0.407 0.000 0.980 286 Q CA 1.846 57.397 55.803 -0.420 0.000 0.840 286 Q CB -1.030 27.238 28.738 -0.784 0.000 0.898 286 Q HN 0.847 nan 8.270 nan 0.000 0.424 287 F N 1.901 121.543 119.950 -0.513 0.000 2.095 287 F HA -0.262 4.266 4.527 0.001 0.000 0.298 287 F C 2.467 178.217 175.800 -0.083 0.000 1.104 287 F CA 1.831 59.697 58.000 -0.224 0.000 1.232 287 F CB -0.072 38.867 39.000 -0.102 0.000 0.987 287 F HN -0.007 nan 8.300 nan 0.000 0.475 288 R N 0.536 121.148 120.500 0.187 0.000 2.092 288 R HA -0.073 4.267 4.340 0.001 0.000 0.231 288 R C 2.215 178.488 176.300 -0.045 0.000 1.119 288 R CA 1.869 58.027 56.100 0.097 0.000 0.970 288 R CB -1.110 29.238 30.300 0.081 0.000 0.864 288 R HN 0.284 nan 8.270 nan 0.000 0.440 289 S N -0.470 115.182 115.700 -0.080 0.000 2.368 289 S HA -0.099 4.372 4.470 0.001 0.000 0.225 289 S C 1.887 176.411 174.600 -0.128 0.000 1.030 289 S CA 1.370 59.496 58.200 -0.123 0.000 0.999 289 S CB -0.314 62.805 63.200 -0.135 0.000 0.844 289 S HN 0.159 nan 8.310 nan 0.000 0.459 290 V N 1.807 121.649 119.914 -0.120 0.000 2.407 290 V HA -0.192 3.929 4.120 0.001 0.000 0.248 290 V C 2.375 178.382 176.094 -0.146 0.000 1.055 290 V CA 1.672 63.913 62.300 -0.099 0.000 1.049 290 V CB -0.566 31.249 31.823 -0.014 0.000 0.662 290 V HN 0.493 nan 8.190 nan 0.000 0.455 291 E N -0.084 119.998 120.200 -0.197 0.000 2.047 291 E HA -0.195 4.155 4.350 0.001 0.000 0.191 291 E C 2.368 178.916 176.600 -0.088 0.000 0.987 291 E CA 1.257 57.561 56.400 -0.160 0.000 0.799 291 E CB -0.322 29.299 29.700 -0.131 0.000 0.752 291 E HN 0.594 nan 8.360 nan 0.000 0.449 292 A N 1.004 123.782 122.820 -0.070 0.000 1.917 292 A HA -0.188 4.133 4.320 0.001 0.000 0.219 292 A C 2.494 180.062 177.584 -0.026 0.000 1.182 292 A CA 1.408 53.426 52.037 -0.031 0.000 0.633 292 A CB -0.800 18.161 19.000 -0.064 0.000 0.819 292 A HN 0.136 nan 8.150 nan 0.000 0.448 293 V N -0.498 119.376 119.914 -0.066 0.000 2.392 293 V HA -0.296 3.824 4.120 0.001 0.000 0.249 293 V C 2.738 178.809 176.094 -0.039 0.000 1.059 293 V CA 2.340 64.607 62.300 -0.054 0.000 1.051 293 V CB -0.763 31.019 31.823 -0.068 0.000 0.658 293 V HN 0.554 nan 8.190 nan 0.000 0.455 294 Q N -0.034 119.732 119.800 -0.057 0.000 2.079 294 Q HA -0.164 4.176 4.340 0.001 0.000 0.200 294 Q C 2.218 178.170 176.000 -0.079 0.000 0.974 294 Q CA 1.673 57.437 55.803 -0.064 0.000 0.840 294 Q CB -0.319 28.372 28.738 -0.078 0.000 0.898 294 Q HN 0.716 nan 8.270 nan 0.000 0.430 295 E N -0.334 119.815 120.200 -0.085 0.000 2.077 295 E HA -0.153 4.197 4.350 0.001 0.000 0.193 295 E C 1.924 178.411 176.600 -0.188 0.000 0.989 295 E CA 1.068 57.356 56.400 -0.187 0.000 0.800 295 E CB -0.148 29.470 29.700 -0.136 0.000 0.746 295 E HN 0.342 nan 8.360 nan 0.000 0.452 296 I N 0.881 121.478 120.570 0.045 0.000 2.226 296 I HA -0.255 3.915 4.170 0.001 0.000 0.245 296 I C 2.381 178.527 176.117 0.050 0.000 1.100 296 I CA 1.123 62.523 61.300 0.166 0.000 1.374 296 I CB -0.405 37.679 38.000 0.140 0.000 1.057 296 I HN 0.105 nan 8.210 nan 0.000 0.413 297 T N -0.047 114.499 114.554 -0.014 0.000 2.720 297 T HA -0.256 4.094 4.350 0.001 0.000 0.268 297 T C 1.821 176.476 174.700 -0.075 0.000 1.037 297 T CA 1.683 63.758 62.100 -0.042 0.000 1.144 297 T CB -0.264 68.594 68.868 -0.017 0.000 0.864 297 T HN 0.447 nan 8.240 nan 0.000 0.444 298 E N -0.297 119.853 120.200 -0.084 0.000 2.072 298 E HA -0.178 4.173 4.350 0.001 0.000 0.191 298 E C 2.056 178.596 176.600 -0.100 0.000 0.985 298 E CA 0.927 57.268 56.400 -0.098 0.000 0.801 298 E CB -0.225 29.395 29.700 -0.133 0.000 0.750 298 E HN 0.593 nan 8.360 nan 0.000 0.452 299 Y N 1.004 121.154 120.300 -0.251 0.000 2.165 299 Y HA -0.202 4.349 4.550 0.001 0.000 0.286 299 Y C 2.070 177.870 175.900 -0.166 0.000 1.155 299 Y CA 1.605 59.585 58.100 -0.199 0.000 1.164 299 Y CB -0.722 37.662 38.460 -0.127 0.000 0.978 299 Y HN 0.135 nan 8.280 nan 0.000 0.513 300 A N 0.585 123.208 122.820 -0.328 0.000 1.917 300 A HA -0.262 4.058 4.320 0.001 0.000 0.219 300 A C 2.209 179.357 177.584 -0.725 0.000 1.182 300 A CA 2.215 53.808 52.037 -0.740 0.000 0.633 300 A CB -0.647 17.775 19.000 -0.965 0.000 0.819 300 A HN 0.557 nan 8.150 nan 0.000 0.448 301 K N 0.368 120.569 120.400 -0.333 0.000 2.360 301 K HA -0.088 4.233 4.320 0.001 0.000 0.201 301 K C 2.043 178.625 176.600 -0.030 0.000 1.046 301 K CA 1.314 57.581 56.287 -0.033 0.000 0.945 301 K CB -0.163 32.356 32.500 0.033 0.000 0.750 301 K HN 0.676 nan 8.250 nan 0.000 0.464 302 S N 0.597 116.212 115.700 -0.141 0.000 2.527 302 S HA 0.048 4.519 4.470 0.001 0.000 0.222 302 S C 0.806 175.435 174.600 0.048 0.000 0.985 302 S CA -0.201 57.972 58.200 -0.045 0.000 0.921 302 S CB -0.325 62.793 63.200 -0.137 0.000 0.772 302 S HN 0.099 nan 8.310 nan 0.000 0.529 303 I N 3.329 123.830 120.570 -0.115 0.000 2.505 303 I HA 0.232 4.402 4.170 0.001 0.000 0.287 303 I C -2.421 173.737 176.117 0.069 0.000 1.104 303 I CA -2.265 59.014 61.300 -0.036 0.000 1.387 303 I CB 0.367 38.290 38.000 -0.128 0.000 1.404 303 I HN -0.012 nan 8.210 nan 0.000 0.528 304 P HA -0.019 nan 4.420 nan 0.000 0.261 304 P C 0.886 178.218 177.300 0.052 0.000 1.183 304 P CA 0.909 64.012 63.100 0.005 0.000 0.761 304 P CB 0.568 32.230 31.700 -0.064 0.000 0.785 305 G N 2.780 111.613 108.800 0.054 0.000 2.284 305 G HA2 -0.383 3.577 3.960 0.001 0.000 0.230 305 G HA3 -0.383 3.577 3.960 0.001 0.000 0.230 305 G C 0.926 175.865 174.900 0.066 0.000 1.021 305 G CA 0.198 45.327 45.100 0.049 0.000 0.619 305 G HN 0.484 nan 8.290 nan 0.000 0.510 306 F N 2.391 122.332 119.950 -0.015 0.000 2.065 306 F HA -0.104 4.423 4.527 0.000 0.000 0.298 306 F C 2.848 178.642 175.800 -0.010 0.000 1.112 306 F CA 3.544 61.537 58.000 -0.013 0.000 1.212 306 F CB -0.388 38.598 39.000 -0.024 0.000 0.975 306 F HN 0.489 nan 8.300 nan 0.000 0.476 307 V N -1.692 118.284 119.914 0.104 0.000 2.913 307 V HA -0.212 3.908 4.120 0.001 0.000 0.260 307 V C 1.386 177.436 176.094 -0.074 0.000 1.098 307 V CA 2.181 64.484 62.300 0.006 0.000 1.121 307 V CB -1.461 30.413 31.823 0.085 0.000 0.714 307 V HN 0.405 nan 8.190 nan 0.000 0.487 308 N N 0.263 118.925 118.700 -0.064 0.000 2.467 308 N HA 0.266 5.006 4.740 0.001 0.000 0.184 308 N C 0.397 175.848 175.510 -0.098 0.000 1.106 308 N CA -0.004 53.008 53.050 -0.062 0.000 0.892 308 N CB -0.101 38.367 38.487 -0.033 0.000 0.969 308 N HN 0.468 nan 8.380 nan 0.000 0.454 309 L N 0.480 121.599 121.223 -0.174 0.000 2.453 309 L HA 0.068 4.409 4.340 0.001 0.000 0.261 309 L C 0.838 177.608 176.870 -0.167 0.000 1.179 309 L CA -0.515 54.213 54.840 -0.188 0.000 0.813 309 L CB 0.330 42.210 42.059 -0.299 0.000 1.110 309 L HN 0.228 nan 8.230 nan 0.000 0.466 310 D N 0.884 121.211 120.400 -0.122 0.000 2.583 310 D HA -0.102 4.538 4.640 0.001 0.000 0.232 310 D C 0.890 177.123 176.300 -0.112 0.000 1.128 310 D CA -0.112 53.833 54.000 -0.091 0.000 0.859 310 D CB 1.031 41.792 40.800 -0.065 0.000 1.169 310 D HN 0.325 nan 8.370 nan 0.000 0.481 311 L N 4.957 126.130 121.223 -0.083 0.000 2.042 311 L HA -0.230 4.110 4.340 0.001 0.000 0.210 311 L C 2.016 178.852 176.870 -0.057 0.000 1.076 311 L CA 1.837 56.632 54.840 -0.075 0.000 0.749 311 L CB -0.639 41.394 42.059 -0.043 0.000 0.893 311 L HN 0.553 nan 8.230 nan 0.000 0.432 312 N N -0.950 117.727 118.700 -0.038 0.000 2.166 312 N HA -0.184 4.556 4.740 0.001 0.000 0.186 312 N C 1.332 176.834 175.510 -0.013 0.000 1.019 312 N CA 1.223 54.264 53.050 -0.015 0.000 0.856 312 N CB -0.118 38.365 38.487 -0.006 0.000 0.993 312 N HN 0.326 nan 8.380 nan 0.000 0.426 313 D N 0.665 121.039 120.400 -0.043 0.000 2.117 313 D HA -0.114 4.527 4.640 0.001 0.000 0.198 313 D C 1.864 178.128 176.300 -0.060 0.000 0.982 313 D CA 0.888 54.862 54.000 -0.043 0.000 0.828 313 D CB -0.212 40.545 40.800 -0.072 0.000 0.967 313 D HN 0.338 nan 8.370 nan 0.000 0.464 314 Q N 0.087 119.791 119.800 -0.160 0.000 2.096 314 Q HA -0.118 4.222 4.340 0.001 0.000 0.204 314 Q C 2.313 178.356 176.000 0.072 0.000 0.982 314 Q CA 1.006 56.679 55.803 -0.217 0.000 0.850 314 Q CB -0.014 28.524 28.738 -0.334 0.000 0.901 314 Q HN 0.171 nan 8.270 nan 0.000 0.422 315 V N 0.356 120.299 119.914 0.048 0.000 2.358 315 V HA -0.248 3.872 4.120 0.001 0.000 0.246 315 V C 2.179 178.336 176.094 0.104 0.000 1.047 315 V CA 2.112 64.459 62.300 0.078 0.000 1.035 315 V CB -0.789 31.059 31.823 0.043 0.000 0.658 315 V HN 0.432 nan 8.190 nan 0.000 0.452 316 T N 0.564 115.186 114.554 0.114 0.000 2.708 316 T HA -0.142 4.208 4.350 0.001 0.000 0.266 316 T C 1.900 176.759 174.700 0.265 0.000 1.037 316 T CA 1.602 63.823 62.100 0.202 0.000 1.146 316 T CB -0.324 68.647 68.868 0.171 0.000 0.865 316 T HN 0.297 nan 8.240 nan 0.000 0.435 317 L N 0.187 121.533 121.223 0.205 0.000 2.042 317 L HA -0.103 4.237 4.340 0.001 0.000 0.210 317 L C 2.390 179.396 176.870 0.227 0.000 1.076 317 L CA 0.781 55.760 54.840 0.231 0.000 0.749 317 L CB -0.536 41.686 42.059 0.272 0.000 0.893 317 L HN 0.216 nan 8.230 nan 0.000 0.432 318 L N 0.014 121.368 121.223 0.217 0.000 2.044 318 L HA -0.177 4.163 4.340 0.001 0.000 0.205 318 L C 2.556 179.477 176.870 0.086 0.000 1.075 318 L CA 1.634 56.561 54.840 0.145 0.000 0.747 318 L CB -0.970 41.175 42.059 0.144 0.000 0.903 318 L HN 0.221 nan 8.230 nan 0.000 0.435 319 K N -1.053 119.377 120.400 0.051 0.000 2.044 319 K HA -0.245 4.075 4.320 0.001 0.000 0.210 319 K C 2.014 178.518 176.600 -0.160 0.000 1.049 319 K CA 1.982 58.215 56.287 -0.089 0.000 0.927 319 K CB -0.309 32.071 32.500 -0.200 0.000 0.713 319 K HN 0.276 nan 8.250 nan 0.000 0.443 320 Y N -0.844 119.492 120.300 0.061 0.000 2.523 320 Y HA 0.151 4.701 4.550 0.000 0.000 0.279 320 Y C 2.128 178.057 175.900 0.049 0.000 1.139 320 Y CA 0.580 58.707 58.100 0.045 0.000 1.296 320 Y CB 0.566 39.041 38.460 0.025 0.000 1.045 320 Y HN 0.247 nan 8.280 nan 0.000 0.538 321 G N -0.729 108.171 108.800 0.166 0.000 2.762 321 G HA2 -0.050 3.910 3.960 0.001 0.000 0.209 321 G HA3 -0.050 3.910 3.960 0.001 0.000 0.209 321 G C 1.590 176.517 174.900 0.045 0.000 1.134 321 G CA 0.703 45.862 45.100 0.099 0.000 0.781 321 G HN 0.287 nan 8.290 nan 0.000 0.528 322 V N -1.177 118.761 119.914 0.041 0.000 2.407 322 V HA -0.183 3.937 4.120 0.001 0.000 0.248 322 V C 2.281 178.289 176.094 -0.144 0.000 1.055 322 V CA 2.198 64.471 62.300 -0.045 0.000 1.049 322 V CB -1.135 30.648 31.823 -0.067 0.000 0.662 322 V HN 0.310 nan 8.190 nan 0.000 0.455 323 H N 0.966 119.942 119.070 -0.157 0.000 2.321 323 H HA -0.036 4.521 4.556 0.000 0.000 0.300 323 H C 2.422 177.536 175.328 -0.356 0.000 1.087 323 H CA 2.212 58.086 56.048 -0.290 0.000 1.319 323 H CB -0.197 29.486 29.762 -0.132 0.000 1.379 323 H HN 0.550 nan 8.280 nan 0.000 0.501 324 E N 0.069 120.244 120.200 -0.041 0.000 2.058 324 E HA -0.154 4.197 4.350 0.001 0.000 0.194 324 E C 2.112 178.628 176.600 -0.140 0.000 0.997 324 E CA 1.296 57.653 56.400 -0.072 0.000 0.801 324 E CB -0.085 29.590 29.700 -0.042 0.000 0.746 324 E HN 0.443 nan 8.360 nan 0.000 0.450 325 I N 0.834 121.320 120.570 -0.139 0.000 2.315 325 I HA -0.254 3.916 4.170 0.001 0.000 0.248 325 I C 2.327 178.330 176.117 -0.191 0.000 1.117 325 I CA 0.864 62.081 61.300 -0.138 0.000 1.404 325 I CB -0.177 37.769 38.000 -0.090 0.000 1.071 325 I HN 0.116 nan 8.210 nan 0.000 0.419 326 I N -0.142 120.252 120.570 -0.295 0.000 2.163 326 I HA -0.338 3.833 4.170 0.001 0.000 0.243 326 I C 2.439 178.366 176.117 -0.317 0.000 1.085 326 I CA 1.727 62.805 61.300 -0.370 0.000 1.347 326 I CB -0.392 37.263 38.000 -0.575 0.000 1.044 326 I HN 0.177 nan 8.210 nan 0.000 0.408 327 Y N 0.689 120.885 120.300 -0.173 0.000 2.314 327 Y HA -0.166 4.385 4.550 0.001 0.000 0.293 327 Y C 2.856 178.690 175.900 -0.111 0.000 1.129 327 Y CA 1.064 59.050 58.100 -0.189 0.000 1.201 327 Y CB -1.509 36.750 38.460 -0.335 0.000 0.999 327 Y HN 0.133 nan 8.280 nan 0.000 0.541 328 T N 0.069 114.615 114.554 -0.014 0.000 2.708 328 T HA -0.215 4.136 4.350 0.001 0.000 0.266 328 T C 1.969 176.672 174.700 0.006 0.000 1.037 328 T CA 1.779 63.847 62.100 -0.055 0.000 1.146 328 T CB -0.327 68.543 68.868 0.003 0.000 0.865 328 T HN 0.286 nan 8.240 nan 0.000 0.435 329 M N 0.171 119.753 119.600 -0.031 0.000 2.349 329 M HA 0.104 4.585 4.480 0.001 0.000 0.266 329 M C 2.187 178.482 176.300 -0.008 0.000 1.076 329 M CA 0.705 55.976 55.300 -0.048 0.000 1.126 329 M CB -0.382 32.093 32.600 -0.208 0.000 1.392 329 M HN 0.143 nan 8.290 nan 0.000 0.440 330 L N 1.060 122.285 121.223 0.003 0.000 2.131 330 L HA -0.074 4.267 4.340 0.001 0.000 0.210 330 L C 2.539 179.434 176.870 0.041 0.000 1.092 330 L CA 1.817 56.664 54.840 0.013 0.000 0.759 330 L CB -0.706 41.379 42.059 0.044 0.000 0.903 330 L HN 0.208 nan 8.230 nan 0.000 0.435 331 A N -1.591 121.290 122.820 0.100 0.000 1.972 331 A HA -0.183 4.137 4.320 0.001 0.000 0.219 331 A C 2.362 180.032 177.584 0.144 0.000 1.169 331 A CA 1.845 53.964 52.037 0.137 0.000 0.635 331 A CB -0.833 18.296 19.000 0.215 0.000 0.810 331 A HN 0.518 nan 8.150 nan 0.000 0.446 332 S N -0.640 115.144 115.700 0.141 0.000 2.419 332 S HA -0.058 4.412 4.470 0.001 0.000 0.233 332 S C 1.091 175.753 174.600 0.103 0.000 1.016 332 S CA 1.142 59.418 58.200 0.127 0.000 0.974 332 S CB -0.172 63.100 63.200 0.119 0.000 0.786 332 S HN 0.364 nan 8.310 nan 0.000 0.492 333 L N 0.179 121.453 121.223 0.085 0.000 2.700 333 L HA 0.427 4.767 4.340 0.001 0.000 0.234 333 L C 0.131 177.076 176.870 0.124 0.000 1.156 333 L CA 0.560 55.456 54.840 0.093 0.000 0.946 333 L CB -0.472 41.622 42.059 0.058 0.000 1.216 333 L HN 0.226 nan 8.230 nan 0.000 0.493 334 M N -0.279 119.398 119.600 0.127 0.000 2.662 334 M HA 0.437 4.917 4.480 0.001 0.000 0.310 334 M C -0.637 175.798 176.300 0.225 0.000 1.204 334 M CA -0.623 54.788 55.300 0.185 0.000 0.891 334 M CB 2.272 34.929 32.600 0.096 0.000 1.732 334 M HN 0.110 nan 8.290 nan 0.000 0.467 335 N N -0.287 118.595 118.700 0.304 0.000 2.774 335 N HA 0.327 5.067 4.740 0.001 0.000 0.264 335 N C -0.476 175.181 175.510 0.245 0.000 1.415 335 N CA -1.128 52.060 53.050 0.229 0.000 0.815 335 N CB 0.590 39.196 38.487 0.198 0.000 1.514 335 N HN 0.621 nan 8.380 nan 0.000 0.523 336 K N -1.443 119.043 120.400 0.142 0.000 2.519 336 K HA -0.045 4.276 4.320 0.001 0.000 0.196 336 K C -0.465 176.123 176.600 -0.020 0.000 1.041 336 K CA 1.351 57.679 56.287 0.070 0.000 0.954 336 K CB -0.166 32.354 32.500 0.033 0.000 0.774 336 K HN 0.449 nan 8.250 nan 0.000 0.480 337 D N 0.192 120.633 120.400 0.069 0.000 2.423 337 D HA 0.146 4.787 4.640 0.001 0.000 0.208 337 D C 0.772 177.109 176.300 0.063 0.000 1.068 337 D CA 0.763 54.799 54.000 0.060 0.000 0.860 337 D CB 1.178 42.075 40.800 0.162 0.000 0.992 337 D HN 0.424 nan 8.370 nan 0.000 0.504 338 G N -0.106 108.792 108.800 0.164 0.000 2.340 338 G HA2 0.375 4.335 3.960 0.001 0.000 0.299 338 G HA3 0.375 4.335 3.960 0.001 0.000 0.299 338 G C -2.129 172.817 174.900 0.076 0.000 1.291 338 G CA -0.343 44.673 45.100 -0.141 0.000 0.841 338 G HN 0.030 nan 8.290 nan 0.000 0.500 339 V N 0.141 119.857 119.914 -0.331 0.000 2.841 339 V HA 0.703 4.824 4.120 0.001 0.000 0.310 339 V C -0.477 175.544 176.094 -0.120 0.000 1.090 339 V CA -0.890 61.361 62.300 -0.081 0.000 0.930 339 V CB 1.595 33.372 31.823 -0.076 0.000 1.014 339 V HN 0.786 nan 8.190 nan 0.000 0.425 340 L N 6.932 128.225 121.223 0.117 0.000 2.416 340 L HA 0.495 4.836 4.340 0.001 0.000 0.272 340 L C 0.128 177.026 176.870 0.046 0.000 1.161 340 L CA 0.050 54.991 54.840 0.167 0.000 0.845 340 L CB 0.954 43.122 42.059 0.182 0.000 1.119 340 L HN 0.689 nan 8.230 nan 0.000 0.464 341 I N -0.464 120.121 120.570 0.026 0.000 3.002 341 I HA 0.506 4.676 4.170 0.001 0.000 0.310 341 I C 0.207 176.274 176.117 -0.083 0.000 1.087 341 I CA -0.929 60.330 61.300 -0.068 0.000 1.017 341 I CB 2.117 40.020 38.000 -0.161 0.000 1.226 341 I HN 0.719 nan 8.210 nan 0.000 0.443 342 S N 1.703 117.316 115.700 -0.144 0.000 3.310 342 S HA -0.210 4.260 4.470 0.001 0.000 0.381 342 S C 0.467 175.053 174.600 -0.023 0.000 0.908 342 S CA 1.081 59.215 58.200 -0.111 0.000 1.333 342 S CB -1.543 61.540 63.200 -0.194 0.000 0.931 342 S HN 1.070 nan 8.310 nan 0.000 0.570 343 E N -0.267 119.933 120.200 -0.000 0.000 3.065 343 E HA -0.316 4.034 4.350 0.001 0.000 0.277 343 E C 1.248 177.870 176.600 0.038 0.000 1.008 343 E CA 1.886 58.299 56.400 0.021 0.000 0.864 343 E CB -1.794 27.920 29.700 0.024 0.000 1.439 343 E HN 2.242 nan 8.360 nan 0.000 0.445 344 G N -0.193 108.635 108.800 0.046 0.000 2.176 344 G HA2 -0.414 3.546 3.960 0.001 0.000 0.253 344 G HA3 -0.414 3.546 3.960 0.001 0.000 0.253 344 G C 0.839 175.798 174.900 0.097 0.000 0.979 344 G CA 0.731 45.879 45.100 0.080 0.000 0.641 344 G HN 0.399 nan 8.290 nan 0.000 0.530 345 Q N -0.087 119.762 119.800 0.083 0.000 2.181 345 Q HA 0.155 4.495 4.340 0.001 0.000 0.205 345 Q C 1.714 177.821 176.000 0.178 0.000 0.980 345 Q CA 1.320 57.190 55.803 0.112 0.000 0.862 345 Q CB -0.012 28.782 28.738 0.093 0.000 0.905 345 Q HN 0.709 nan 8.270 nan 0.000 0.429 346 G N -1.000 107.904 108.800 0.174 0.000 2.685 346 G HA2 0.510 4.470 3.960 0.001 0.000 0.298 346 G HA3 0.510 4.470 3.960 0.001 0.000 0.298 346 G C -1.835 173.233 174.900 0.280 0.000 1.277 346 G CA -0.553 44.703 45.100 0.260 0.000 0.986 346 G HN 0.114 nan 8.290 nan 0.000 0.487 347 F N 0.675 120.692 119.950 0.113 0.000 2.671 347 F HA 0.581 5.108 4.527 0.000 0.000 0.332 347 F C -0.382 175.483 175.800 0.108 0.000 1.189 347 F CA -0.978 57.076 58.000 0.091 0.000 0.988 347 F CB 1.923 40.962 39.000 0.064 0.000 1.258 347 F HN 0.404 nan 8.300 nan 0.000 0.471 348 M N 5.398 124.815 119.600 -0.304 0.000 2.157 348 M HA 0.340 4.821 4.480 0.001 0.000 0.354 348 M C -0.181 175.924 176.300 -0.325 0.000 1.170 348 M CA -0.115 55.096 55.300 -0.149 0.000 1.060 348 M CB 1.185 33.810 32.600 0.041 0.000 1.615 348 M HN 0.663 nan 8.290 nan 0.000 0.460 349 T N 4.035 118.545 114.554 -0.074 0.000 2.930 349 T HA 0.065 4.415 4.350 0.001 0.000 0.306 349 T C 1.161 175.849 174.700 -0.021 0.000 1.045 349 T CA 0.025 62.115 62.100 -0.016 0.000 1.134 349 T CB 0.760 69.729 68.868 0.170 0.000 0.961 349 T HN 0.769 nan 8.240 nan 0.000 0.545 350 R N 1.884 122.262 120.500 -0.204 0.000 2.075 350 R HA -0.090 4.250 4.340 0.001 0.000 0.232 350 R C 1.843 178.016 176.300 -0.212 0.000 1.126 350 R CA 1.311 57.121 56.100 -0.484 0.000 0.963 350 R CB 0.045 29.805 30.300 -0.899 0.000 0.858 350 R HN 0.562 nan 8.270 nan 0.000 0.435 351 E N 0.017 120.166 120.200 -0.085 0.000 2.150 351 E HA -0.186 4.164 4.350 0.001 0.000 0.193 351 E C 1.625 178.269 176.600 0.072 0.000 0.985 351 E CA 0.840 57.235 56.400 -0.007 0.000 0.814 351 E CB -0.298 29.420 29.700 0.031 0.000 0.752 351 E HN 0.317 nan 8.360 nan 0.000 0.466 352 F N 1.418 121.365 119.950 -0.006 0.000 2.113 352 F HA -0.130 4.398 4.527 0.000 0.000 0.297 352 F C 2.107 177.921 175.800 0.023 0.000 1.103 352 F CA 1.079 59.092 58.000 0.022 0.000 1.248 352 F CB -0.425 38.592 39.000 0.029 0.000 0.999 352 F HN -0.089 nan 8.300 nan 0.000 0.475 353 L N 0.438 121.598 121.223 -0.104 0.000 2.017 353 L HA -0.241 4.099 4.340 0.001 0.000 0.208 353 L C 2.521 179.302 176.870 -0.148 0.000 1.073 353 L CA 1.881 56.616 54.840 -0.175 0.000 0.745 353 L CB -0.768 41.285 42.059 -0.011 0.000 0.894 353 L HN 0.095 nan 8.230 nan 0.000 0.432 354 K N 0.079 120.424 120.400 -0.092 0.000 2.515 354 K HA -0.124 4.196 4.320 0.001 0.000 0.196 354 K C 1.751 178.319 176.600 -0.054 0.000 1.038 354 K CA 1.233 57.483 56.287 -0.061 0.000 0.967 354 K CB 0.069 32.531 32.500 -0.063 0.000 0.780 354 K HN 0.352 nan 8.250 nan 0.000 0.483 355 S N -0.113 115.529 115.700 -0.098 0.000 2.557 355 S HA 0.186 4.656 4.470 0.001 0.000 0.223 355 S C 0.543 175.087 174.600 -0.095 0.000 0.969 355 S CA -0.711 57.446 58.200 -0.072 0.000 0.927 355 S CB -0.150 63.029 63.200 -0.035 0.000 0.806 355 S HN 0.111 nan 8.310 nan 0.000 0.489 356 L N 2.725 123.879 121.223 -0.114 0.000 2.452 356 L HA 0.380 4.720 4.340 0.001 0.000 0.267 356 L C 1.025 177.930 176.870 0.058 0.000 1.188 356 L CA -0.788 54.021 54.840 -0.052 0.000 0.821 356 L CB 0.342 42.406 42.059 0.010 0.000 1.102 356 L HN 0.367 nan 8.230 nan 0.000 0.470 357 R N 2.381 122.933 120.500 0.087 0.000 2.747 357 R HA 0.350 4.690 4.340 0.001 0.000 0.278 357 R C 0.002 176.417 176.300 0.192 0.000 1.153 357 R CA -0.497 55.671 56.100 0.112 0.000 1.206 357 R CB 0.240 30.599 30.300 0.098 0.000 1.161 357 R HN 0.503 nan 8.270 nan 0.000 0.589 358 K N -1.738 118.737 120.400 0.125 0.000 1.903 358 K HA -0.169 4.151 4.320 0.001 0.000 0.489 358 K C -1.831 174.762 176.600 -0.013 0.000 1.748 358 K CA 0.839 57.162 56.287 0.060 0.000 0.898 358 K CB -1.109 31.466 32.500 0.124 0.000 1.381 358 K HN 0.797 nan 8.250 nan 0.000 0.745 359 P HA -0.020 nan 4.420 nan 0.000 0.253 359 P C 0.772 177.989 177.300 -0.138 0.000 1.281 359 P CA 0.926 63.920 63.100 -0.177 0.000 0.792 359 P CB -0.023 31.523 31.700 -0.257 0.000 1.193 360 F N 1.017 120.998 119.950 0.052 0.000 2.325 360 F HA 0.112 4.639 4.527 0.000 0.000 0.299 360 F C 2.487 178.402 175.800 0.192 0.000 1.090 360 F CA 1.240 59.355 58.000 0.191 0.000 1.392 360 F CB -1.346 37.738 39.000 0.140 0.000 1.053 360 F HN 0.012 nan 8.300 nan 0.000 0.521 361 G N -0.239 108.697 108.800 0.227 0.000 3.028 361 G HA2 -0.090 3.871 3.960 0.001 0.000 0.205 361 G HA3 -0.090 3.871 3.960 0.001 0.000 0.205 361 G C 0.335 175.269 174.900 0.056 0.000 1.182 361 G CA 0.873 46.030 45.100 0.096 0.000 0.860 361 G HN 0.513 nan 8.290 nan 0.000 0.507 362 D N -1.120 119.334 120.400 0.090 0.000 2.936 362 D HA -0.057 4.583 4.640 0.001 0.000 0.297 362 D C 0.812 177.166 176.300 0.091 0.000 1.677 362 D CA -0.543 53.487 54.000 0.050 0.000 0.821 362 D CB -1.032 39.788 40.800 0.033 0.000 1.358 362 D HN 0.329 nan 8.370 nan 0.000 0.448 363 F N -0.518 119.467 119.950 0.058 0.000 2.776 363 F HA 0.420 4.948 4.527 0.000 0.000 0.300 363 F C 1.344 177.197 175.800 0.089 0.000 1.116 363 F CA -0.035 58.004 58.000 0.064 0.000 1.375 363 F CB 0.255 39.292 39.000 0.062 0.000 1.109 363 F HN -0.161 nan 8.300 nan 0.000 0.585 364 M N -0.069 119.261 119.600 -0.450 0.000 2.538 364 M HA 0.146 4.627 4.480 0.001 0.000 0.259 364 M C 1.889 178.152 176.300 -0.061 0.000 1.217 364 M CA 0.477 55.539 55.300 -0.397 0.000 1.131 364 M CB -0.367 31.927 32.600 -0.510 0.000 1.382 364 M HN 0.191 nan 8.290 nan 0.000 0.520 365 E N 1.633 121.872 120.200 0.065 0.000 2.086 365 E HA -0.163 4.187 4.350 0.001 0.000 0.200 365 E C -1.061 175.611 176.600 0.120 0.000 1.012 365 E CA 2.150 58.655 56.400 0.175 0.000 0.812 365 E CB -1.246 28.497 29.700 0.073 0.000 0.743 365 E HN 0.195 nan 8.360 nan 0.000 0.453 366 P HA -0.130 nan 4.420 nan 0.000 0.218 366 P C 0.683 177.960 177.300 -0.039 0.000 1.148 366 P CA 1.725 64.821 63.100 -0.006 0.000 0.822 366 P CB 0.080 31.753 31.700 -0.046 0.000 0.784 367 K N -1.613 118.701 120.400 -0.143 0.000 2.062 367 K HA -0.025 4.295 4.320 0.001 0.000 0.205 367 K C 1.706 178.275 176.600 -0.051 0.000 1.051 367 K CA 1.275 57.440 56.287 -0.204 0.000 0.941 367 K CB -1.203 31.071 32.500 -0.377 0.000 0.719 367 K HN 0.089 nan 8.250 nan 0.000 0.440 368 F N 1.810 121.757 119.950 -0.006 0.000 2.134 368 F HA -0.135 4.393 4.527 0.001 0.000 0.299 368 F C 1.976 177.792 175.800 0.027 0.000 1.097 368 F CA 1.367 59.373 58.000 0.010 0.000 1.264 368 F CB -0.307 38.682 39.000 -0.018 0.000 1.001 368 F HN 0.129 nan 8.300 nan 0.000 0.479 369 E N -0.705 119.627 120.200 0.219 0.000 2.077 369 E HA -0.244 4.107 4.350 0.001 0.000 0.193 369 E C 2.106 178.787 176.600 0.134 0.000 0.989 369 E CA 1.451 57.937 56.400 0.143 0.000 0.800 369 E CB -0.529 29.237 29.700 0.110 0.000 0.746 369 E HN 0.410 nan 8.360 nan 0.000 0.452 370 F N 1.887 121.848 119.950 0.018 0.000 2.075 370 F HA -0.170 4.357 4.527 0.000 0.000 0.297 370 F C 2.272 178.121 175.800 0.083 0.000 1.113 370 F CA 1.470 59.482 58.000 0.020 0.000 1.218 370 F CB -0.552 38.413 39.000 -0.058 0.000 0.984 370 F HN -0.060 nan 8.300 nan 0.000 0.472 371 A N 0.388 123.183 122.820 -0.042 0.000 1.873 371 A HA -0.205 4.116 4.320 0.001 0.000 0.218 371 A C 2.329 179.885 177.584 -0.048 0.000 1.193 371 A CA 2.597 54.595 52.037 -0.066 0.000 0.629 371 A CB -1.553 17.491 19.000 0.072 0.000 0.826 371 A HN 0.322 nan 8.150 nan 0.000 0.447 372 V N 0.127 120.053 119.914 0.020 0.000 2.324 372 V HA -0.324 3.796 4.120 0.001 0.000 0.250 372 V C 2.498 178.562 176.094 -0.049 0.000 1.060 372 V CA 2.498 64.807 62.300 0.015 0.000 1.042 372 V CB -0.738 31.110 31.823 0.043 0.000 0.650 372 V HN 0.544 nan 8.190 nan 0.000 0.450 373 K N -1.063 119.287 120.400 -0.084 0.000 2.057 373 K HA -0.134 4.187 4.320 0.001 0.000 0.206 373 K C 2.129 178.626 176.600 -0.171 0.000 1.050 373 K CA 1.620 57.843 56.287 -0.107 0.000 0.935 373 K CB -0.319 32.137 32.500 -0.073 0.000 0.715 373 K HN 0.425 nan 8.250 nan 0.000 0.439 374 F N 2.899 122.544 119.950 -0.507 0.000 2.134 374 F HA -0.160 4.367 4.527 0.000 0.000 0.299 374 F C 1.689 177.313 175.800 -0.293 0.000 1.097 374 F CA 1.370 59.054 58.000 -0.527 0.000 1.264 374 F CB -0.190 38.260 39.000 -0.917 0.000 1.001 374 F HN 0.028 nan 8.300 nan 0.000 0.479 375 N N 0.655 119.258 118.700 -0.161 0.000 2.381 375 N HA -0.094 4.647 4.740 0.001 0.000 0.182 375 N C 1.879 177.271 175.510 -0.197 0.000 1.025 375 N CA 1.015 53.968 53.050 -0.163 0.000 0.888 375 N CB -0.633 37.836 38.487 -0.030 0.000 0.965 375 N HN 0.390 nan 8.380 nan 0.000 0.438 376 A N 0.639 123.346 122.820 -0.188 0.000 2.070 376 A HA -0.032 4.289 4.320 0.001 0.000 0.220 376 A C 2.072 179.528 177.584 -0.213 0.000 1.159 376 A CA 0.670 52.612 52.037 -0.159 0.000 0.656 376 A CB -0.509 18.416 19.000 -0.126 0.000 0.800 376 A HN 0.247 nan 8.150 nan 0.000 0.453 377 L N -1.010 120.016 121.223 -0.328 0.000 2.465 377 L HA -0.037 4.303 4.340 0.001 0.000 0.224 377 L C 0.281 176.933 176.870 -0.363 0.000 1.145 377 L CA 0.515 55.127 54.840 -0.380 0.000 0.834 377 L CB -0.643 41.089 42.059 -0.545 0.000 0.944 377 L HN 0.472 nan 8.230 nan 0.000 0.451 378 E N 0.740 120.768 120.200 -0.285 0.000 2.360 378 E HA -0.219 4.131 4.350 0.001 0.000 0.238 378 E C -0.207 176.282 176.600 -0.184 0.000 1.186 378 E CA 0.048 56.335 56.400 -0.188 0.000 0.719 378 E CB -1.596 28.032 29.700 -0.121 0.000 1.236 378 E HN 0.465 nan 8.360 nan 0.000 0.386 379 L N 0.930 122.002 121.223 -0.252 0.000 2.453 379 L HA 0.240 4.580 4.340 0.001 0.000 0.261 379 L C 0.912 177.774 176.870 -0.014 0.000 1.179 379 L CA -0.164 54.583 54.840 -0.155 0.000 0.813 379 L CB 0.339 42.251 42.059 -0.244 0.000 1.110 379 L HN 0.147 nan 8.230 nan 0.000 0.466 380 D N -1.635 118.798 120.400 0.055 0.000 2.467 380 D HA 0.152 4.792 4.640 0.001 0.000 0.245 380 D C 0.235 176.553 176.300 0.029 0.000 1.038 380 D CA -0.663 53.366 54.000 0.047 0.000 1.038 380 D CB 0.705 41.523 40.800 0.031 0.000 1.278 380 D HN 0.344 nan 8.370 nan 0.000 0.564 381 D N -0.373 120.063 120.400 0.060 0.000 2.133 381 D HA -0.207 4.434 4.640 0.001 0.000 0.195 381 D C 1.943 178.170 176.300 -0.123 0.000 0.997 381 D CA 2.288 56.287 54.000 -0.002 0.000 0.840 381 D CB -0.252 40.731 40.800 0.305 0.000 0.947 381 D HN 0.522 nan 8.370 nan 0.000 0.452 382 S N 0.842 116.509 115.700 -0.054 0.000 2.382 382 S HA -0.159 4.311 4.470 0.001 0.000 0.228 382 S C 1.509 176.083 174.600 -0.042 0.000 1.027 382 S CA 1.045 59.179 58.200 -0.109 0.000 0.991 382 S CB -0.095 62.891 63.200 -0.357 0.000 0.823 382 S HN 0.092 nan 8.310 nan 0.000 0.469 383 D N 2.099 122.490 120.400 -0.015 0.000 2.084 383 D HA 0.035 4.675 4.640 0.001 0.000 0.196 383 D C 2.096 178.446 176.300 0.083 0.000 0.985 383 D CA 1.046 55.079 54.000 0.056 0.000 0.826 383 D CB -0.518 40.332 40.800 0.083 0.000 0.978 383 D HN 0.370 nan 8.370 nan 0.000 0.456 384 L N 1.051 122.291 121.223 0.028 0.000 2.079 384 L HA -0.177 4.163 4.340 0.001 0.000 0.210 384 L C 2.616 179.504 176.870 0.029 0.000 1.081 384 L CA 1.078 55.979 54.840 0.102 0.000 0.752 384 L CB -0.478 41.620 42.059 0.065 0.000 0.896 384 L HN -0.027 nan 8.230 nan 0.000 0.433 385 A N 0.539 123.202 122.820 -0.261 0.000 1.908 385 A HA -0.210 4.110 4.320 0.001 0.000 0.218 385 A C 2.186 179.914 177.584 0.240 0.000 1.181 385 A CA 1.863 53.829 52.037 -0.117 0.000 0.627 385 A CB -0.683 18.241 19.000 -0.127 0.000 0.818 385 A HN 0.418 nan 8.150 nan 0.000 0.445 386 I N -2.231 118.467 120.570 0.214 0.000 2.353 386 I HA -0.138 4.032 4.170 0.001 0.000 0.248 386 I C 2.337 178.633 176.117 0.299 0.000 1.119 386 I CA 1.120 62.574 61.300 0.256 0.000 1.417 386 I CB -0.410 37.719 38.000 0.214 0.000 1.078 386 I HN 0.381 nan 8.210 nan 0.000 0.421 387 F N 2.240 122.287 119.950 0.162 0.000 2.102 387 F HA -0.188 4.339 4.527 0.000 0.000 0.298 387 F C 2.269 178.174 175.800 0.175 0.000 1.105 387 F CA 1.525 59.630 58.000 0.174 0.000 1.239 387 F CB -0.352 38.761 39.000 0.188 0.000 0.991 387 F HN -0.109 nan 8.300 nan 0.000 0.474 388 I N 0.145 120.772 120.570 0.095 0.000 2.286 388 I HA -0.314 3.856 4.170 0.001 0.000 0.248 388 I C 2.649 178.825 176.117 0.098 0.000 1.115 388 I CA 1.195 62.503 61.300 0.013 0.000 1.392 388 I CB -0.932 37.150 38.000 0.137 0.000 1.065 388 I HN 0.239 nan 8.210 nan 0.000 0.418 389 A N 0.366 123.327 122.820 0.235 0.000 1.902 389 A HA -0.138 4.183 4.320 0.001 0.000 0.217 389 A C 2.438 180.067 177.584 0.075 0.000 1.181 389 A CA 1.558 53.696 52.037 0.169 0.000 0.623 389 A CB -0.890 18.217 19.000 0.180 0.000 0.818 389 A HN 0.232 nan 8.150 nan 0.000 0.443 390 V N 0.352 120.301 119.914 0.058 0.000 2.295 390 V HA -0.292 3.829 4.120 0.001 0.000 0.246 390 V C 2.431 178.501 176.094 -0.040 0.000 1.049 390 V CA 2.113 64.435 62.300 0.036 0.000 1.024 390 V CB -0.685 31.187 31.823 0.081 0.000 0.648 390 V HN 0.585 nan 8.190 nan 0.000 0.447 391 I N -0.398 120.067 120.570 -0.175 0.000 2.208 391 I HA -0.288 3.883 4.170 0.001 0.000 0.245 391 I C 2.287 178.380 176.117 -0.040 0.000 1.097 391 I CA 1.884 63.082 61.300 -0.170 0.000 1.363 391 I CB -0.361 37.463 38.000 -0.294 0.000 1.051 391 I HN 0.253 nan 8.210 nan 0.000 0.413 392 I N 0.278 120.846 120.570 -0.004 0.000 2.226 392 I HA -0.245 3.925 4.170 0.001 0.000 0.245 392 I C 1.233 177.416 176.117 0.109 0.000 1.100 392 I CA 0.952 62.283 61.300 0.052 0.000 1.374 392 I CB -0.155 37.853 38.000 0.012 0.000 1.057 392 I HN 0.160 nan 8.210 nan 0.000 0.413 393 L N 1.721 123.003 121.223 0.098 0.000 2.873 393 L HA 0.149 4.489 4.340 0.001 0.000 0.236 393 L C 0.156 177.071 176.870 0.076 0.000 1.375 393 L CA 0.485 55.396 54.840 0.118 0.000 1.239 393 L CB -1.175 40.955 42.059 0.119 0.000 1.603 393 L HN 0.074 nan 8.230 nan 0.000 0.430 394 S N 0.249 115.987 115.700 0.064 0.000 2.416 394 S HA 0.290 4.760 4.470 0.001 0.000 0.287 394 S C 1.407 176.024 174.600 0.028 0.000 1.139 394 S CA -0.364 57.858 58.200 0.037 0.000 1.058 394 S CB 1.507 64.722 63.200 0.024 0.000 0.967 394 S HN 0.614 nan 8.310 nan 0.000 0.495 395 G N 1.815 110.627 108.800 0.020 0.000 2.776 395 G HA2 -0.091 3.869 3.960 0.001 0.000 0.209 395 G HA3 -0.091 3.869 3.960 0.001 0.000 0.209 395 G C 0.703 175.594 174.900 -0.014 0.000 1.145 395 G CA 0.101 45.205 45.100 0.007 0.000 0.791 395 G HN 0.764 nan 8.290 nan 0.000 0.530 396 D N -0.406 119.979 120.400 -0.025 0.000 2.368 396 D HA 0.052 4.692 4.640 0.001 0.000 0.218 396 D C 0.714 176.952 176.300 -0.103 0.000 1.112 396 D CA -0.517 53.453 54.000 -0.050 0.000 0.834 396 D CB 0.082 40.858 40.800 -0.038 0.000 0.953 396 D HN -0.105 nan 8.370 nan 0.000 0.505 397 R N 2.181 122.612 120.500 -0.117 0.000 2.590 397 R HA 0.260 4.600 4.340 0.001 0.000 0.274 397 R C -2.074 174.053 176.300 -0.288 0.000 1.061 397 R CA -1.638 54.307 56.100 -0.259 0.000 1.081 397 R CB -0.589 29.614 30.300 -0.163 0.000 0.984 397 R HN 0.233 nan 8.270 nan 0.000 0.448 398 P HA 0.059 nan 4.420 nan 0.000 0.271 398 P C 0.461 177.669 177.300 -0.154 0.000 1.218 398 P CA 0.177 63.111 63.100 -0.276 0.000 0.780 398 P CB 0.706 32.230 31.700 -0.294 0.000 0.901 399 G N 1.459 110.220 108.800 -0.065 0.000 2.179 399 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 399 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 399 G C 0.097 174.995 174.900 -0.003 0.000 0.977 399 G CA -0.185 44.909 45.100 -0.009 0.000 0.641 399 G HN 0.477 nan 8.290 nan 0.000 0.533 400 L N 0.386 121.596 121.223 -0.021 0.000 2.456 400 L HA 0.291 4.631 4.340 0.001 0.000 0.272 400 L C 2.035 178.897 176.870 -0.014 0.000 1.189 400 L CA -0.323 54.510 54.840 -0.012 0.000 0.846 400 L CB 0.659 42.707 42.059 -0.019 0.000 1.111 400 L HN 0.110 nan 8.230 nan 0.000 0.475 401 L N 1.812 123.027 121.223 -0.014 0.000 2.253 401 L HA 0.099 4.439 4.340 0.001 0.000 0.205 401 L C 0.689 177.549 176.870 -0.017 0.000 1.078 401 L CA 0.533 55.364 54.840 -0.015 0.000 0.805 401 L CB -0.062 41.988 42.059 -0.015 0.000 0.963 401 L HN 0.620 nan 8.230 nan 0.000 0.459 402 N N -0.426 118.261 118.700 -0.021 0.000 2.716 402 N HA 0.155 4.895 4.740 0.001 0.000 0.253 402 N C 0.385 175.884 175.510 -0.018 0.000 1.170 402 N CA -0.091 52.947 53.050 -0.020 0.000 0.807 402 N CB 1.316 39.788 38.487 -0.025 0.000 1.183 402 N HN -0.222 nan 8.380 nan 0.000 0.524 403 V N 2.661 122.567 119.914 -0.013 0.000 2.490 403 V HA -0.187 3.934 4.120 0.001 0.000 0.250 403 V C 2.448 178.540 176.094 -0.002 0.000 1.061 403 V CA 1.486 63.782 62.300 -0.008 0.000 1.064 403 V CB -0.396 31.422 31.823 -0.008 0.000 0.670 403 V HN 0.608 nan 8.190 nan 0.000 0.461 404 K N 0.506 120.904 120.400 -0.003 0.000 2.001 404 K HA -0.220 4.100 4.320 0.001 0.000 0.214 404 K C -0.120 176.482 176.600 0.004 0.000 1.050 404 K CA 2.309 58.596 56.287 0.001 0.000 0.934 404 K CB -1.175 31.325 32.500 -0.001 0.000 0.718 404 K HN 0.412 nan 8.250 nan 0.000 0.443 405 P HA -0.140 nan 4.420 nan 0.000 0.216 405 P C 1.223 178.528 177.300 0.009 0.000 1.150 405 P CA 1.329 64.428 63.100 -0.002 0.000 0.837 405 P CB -0.016 31.674 31.700 -0.018 0.000 0.786 406 I N -0.204 120.371 120.570 0.008 0.000 2.142 406 I HA -0.241 3.929 4.170 0.001 0.000 0.240 406 I C 2.293 178.433 176.117 0.039 0.000 1.078 406 I CA 1.636 62.953 61.300 0.027 0.000 1.343 406 I CB -0.728 37.285 38.000 0.022 0.000 1.046 406 I HN -0.015 nan 8.210 nan 0.000 0.405 407 E N 0.649 120.866 120.200 0.029 0.000 2.110 407 E HA -0.214 4.136 4.350 0.001 0.000 0.193 407 E C 1.664 178.288 176.600 0.040 0.000 0.988 407 E CA 1.175 57.596 56.400 0.035 0.000 0.804 407 E CB -0.134 29.581 29.700 0.027 0.000 0.745 407 E HN 0.489 nan 8.360 nan 0.000 0.458 408 D N 0.763 121.182 120.400 0.032 0.000 2.144 408 D HA -0.113 4.527 4.640 0.001 0.000 0.200 408 D C 2.014 178.338 176.300 0.040 0.000 0.978 408 D CA 0.857 54.876 54.000 0.032 0.000 0.833 408 D CB -0.046 40.767 40.800 0.022 0.000 0.961 408 D HN 0.223 nan 8.370 nan 0.000 0.470 409 I N 0.632 121.230 120.570 0.046 0.000 2.286 409 I HA -0.220 3.951 4.170 0.001 0.000 0.245 409 I C 2.647 178.807 176.117 0.071 0.000 1.104 409 I CA 0.750 62.085 61.300 0.057 0.000 1.397 409 I CB -0.216 37.827 38.000 0.071 0.000 1.072 409 I HN -0.041 nan 8.210 nan 0.000 0.417 410 Q N 0.916 120.761 119.800 0.074 0.000 2.084 410 Q HA -0.304 4.037 4.340 0.001 0.000 0.202 410 Q C 1.762 177.819 176.000 0.094 0.000 0.978 410 Q CA 2.317 58.172 55.803 0.086 0.000 0.844 410 Q CB -0.055 28.730 28.738 0.078 0.000 0.898 410 Q HN 0.450 nan 8.270 nan 0.000 0.426 411 D N 0.049 120.497 120.400 0.079 0.000 2.123 411 D HA -0.218 4.423 4.640 0.001 0.000 0.196 411 D C 1.785 178.132 176.300 0.080 0.000 0.992 411 D CA 1.491 55.540 54.000 0.082 0.000 0.833 411 D CB -0.236 40.601 40.800 0.061 0.000 0.954 411 D HN 0.212 nan 8.370 nan 0.000 0.455 412 N N -0.065 118.675 118.700 0.066 0.000 2.084 412 N HA -0.116 4.624 4.740 0.001 0.000 0.190 412 N C 1.961 177.515 175.510 0.074 0.000 1.030 412 N CA 1.007 54.092 53.050 0.057 0.000 0.849 412 N CB -0.373 38.142 38.487 0.047 0.000 1.012 412 N HN 0.315 nan 8.380 nan 0.000 0.423 413 L N 0.250 121.529 121.223 0.094 0.000 2.083 413 L HA -0.115 4.226 4.340 0.001 0.000 0.209 413 L C 2.412 179.374 176.870 0.153 0.000 1.083 413 L CA 0.669 55.581 54.840 0.119 0.000 0.752 413 L CB -0.410 41.725 42.059 0.127 0.000 0.899 413 L HN 0.174 nan 8.230 nan 0.000 0.433 414 L N -0.744 120.583 121.223 0.174 0.000 2.046 414 L HA -0.232 4.108 4.340 0.001 0.000 0.208 414 L C 2.756 179.712 176.870 0.143 0.000 1.077 414 L CA 1.297 56.299 54.840 0.270 0.000 0.747 414 L CB -0.440 41.801 42.059 0.304 0.000 0.896 414 L HN 0.342 nan 8.230 nan 0.000 0.432 415 Q N -0.500 119.340 119.800 0.066 0.000 2.124 415 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 415 Q C 2.400 178.373 176.000 -0.045 0.000 0.977 415 Q CA 1.522 57.310 55.803 -0.025 0.000 0.850 415 Q CB -0.232 28.506 28.738 -0.000 0.000 0.901 415 Q HN 0.572 nan 8.270 nan 0.000 0.429 416 A N 0.789 123.620 122.820 0.019 0.000 1.929 416 A HA -0.131 4.190 4.320 0.001 0.000 0.216 416 A C 2.014 179.617 177.584 0.031 0.000 1.176 416 A CA 0.859 52.912 52.037 0.028 0.000 0.628 416 A CB -0.411 18.629 19.000 0.067 0.000 0.816 416 A HN 0.325 nan 8.150 nan 0.000 0.444 417 L N 0.079 121.350 121.223 0.079 0.000 2.093 417 L HA -0.078 4.262 4.340 0.001 0.000 0.208 417 L C 2.161 179.028 176.870 -0.005 0.000 1.085 417 L CA 2.527 57.449 54.840 0.137 0.000 0.755 417 L CB -0.594 41.665 42.059 0.333 0.000 0.904 417 L HN 0.584 nan 8.230 nan 0.000 0.435 418 E N -0.749 119.258 120.200 -0.322 0.000 2.031 418 E HA -0.267 4.083 4.350 0.001 0.000 0.193 418 E C 2.192 178.622 176.600 -0.284 0.000 0.994 418 E CA 1.547 57.529 56.400 -0.696 0.000 0.800 418 E CB -0.251 28.783 29.700 -1.110 0.000 0.752 418 E HN 0.426 nan 8.360 nan 0.000 0.447 419 L N 1.348 122.460 121.223 -0.185 0.000 2.046 419 L HA -0.220 4.120 4.340 0.001 0.000 0.208 419 L C 2.471 179.305 176.870 -0.060 0.000 1.077 419 L CA 2.066 56.845 54.840 -0.102 0.000 0.747 419 L CB -0.745 41.272 42.059 -0.070 0.000 0.896 419 L HN 0.171 nan 8.230 nan 0.000 0.432 420 Q N -0.341 119.438 119.800 -0.035 0.000 2.061 420 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 420 Q C 2.073 178.079 176.000 0.010 0.000 0.984 420 Q CA 2.285 58.082 55.803 -0.010 0.000 0.846 420 Q CB -0.543 28.210 28.738 0.025 0.000 0.902 420 Q HN 0.630 nan 8.270 nan 0.000 0.421 421 L N -0.269 120.986 121.223 0.052 0.000 2.141 421 L HA -0.114 4.226 4.340 0.001 0.000 0.209 421 L C 2.373 179.301 176.870 0.097 0.000 1.094 421 L CA 1.280 56.209 54.840 0.147 0.000 0.763 421 L CB -0.369 41.779 42.059 0.147 0.000 0.908 421 L HN 0.182 nan 8.230 nan 0.000 0.437 422 K N 0.163 120.570 120.400 0.012 0.000 2.155 422 K HA -0.061 4.259 4.320 0.001 0.000 0.203 422 K C 2.032 178.621 176.600 -0.019 0.000 1.052 422 K CA 0.992 57.277 56.287 -0.004 0.000 0.948 422 K CB 0.024 32.500 32.500 -0.039 0.000 0.728 422 K HN 0.264 nan 8.250 nan 0.000 0.448 423 L N 0.145 121.343 121.223 -0.041 0.000 2.249 423 L HA -0.030 4.311 4.340 0.001 0.000 0.207 423 L C 2.056 178.859 176.870 -0.111 0.000 1.090 423 L CA 0.757 55.559 54.840 -0.063 0.000 0.802 423 L CB -0.206 41.816 42.059 -0.062 0.000 0.947 423 L HN 0.253 nan 8.230 nan 0.000 0.453 424 N N -1.159 117.442 118.700 -0.165 0.000 2.415 424 N HA -0.054 4.686 4.740 0.001 0.000 0.176 424 N C 0.123 175.265 175.510 -0.613 0.000 1.042 424 N CA 0.263 53.082 53.050 -0.386 0.000 0.902 424 N CB 0.460 38.669 38.487 -0.462 0.000 0.986 424 N HN 0.333 nan 8.380 nan 0.000 0.447 425 H N -0.761 118.284 119.070 -0.042 0.000 2.597 425 H HA 0.204 4.760 4.556 0.001 0.000 0.225 425 H C -2.087 173.222 175.328 -0.032 0.000 1.422 425 H CA -1.222 54.802 56.048 -0.039 0.000 1.335 425 H CB 1.503 31.239 29.762 -0.044 0.000 1.783 425 H HN 0.222 nan 8.280 nan 0.000 0.513 426 P HA -0.228 nan 4.420 nan 0.000 0.216 426 P C 1.564 178.880 177.300 0.027 0.000 1.150 426 P CA 1.603 64.713 63.100 0.017 0.000 0.843 426 P CB 0.444 32.140 31.700 -0.007 0.000 0.787 427 E N 0.148 120.368 120.200 0.034 0.000 2.023 427 E HA -0.125 4.225 4.350 0.001 0.000 0.196 427 E C 0.642 177.254 176.600 0.020 0.000 1.003 427 E CA 1.098 57.513 56.400 0.024 0.000 0.809 427 E CB -1.250 28.465 29.700 0.026 0.000 0.755 427 E HN 0.166 nan 8.360 nan 0.000 0.449 428 S N 1.416 117.134 115.700 0.029 0.000 2.519 428 S HA 0.141 4.611 4.470 0.001 0.000 0.320 428 S C 0.079 174.679 174.600 -0.000 0.000 1.179 428 S CA -0.494 57.701 58.200 -0.008 0.000 1.173 428 S CB 0.746 63.909 63.200 -0.062 0.000 1.224 428 S HN 0.263 nan 8.310 nan 0.000 0.542 429 S N 3.130 118.829 115.700 -0.001 0.000 2.549 429 S HA 0.067 4.537 4.470 0.001 0.000 0.286 429 S C 0.712 175.319 174.600 0.011 0.000 1.314 429 S CA -0.130 58.075 58.200 0.008 0.000 1.062 429 S CB -0.201 63.002 63.200 0.005 0.000 0.865 429 S HN 0.772 nan 8.310 nan 0.000 0.498 430 Q N 1.390 121.211 119.800 0.034 0.000 2.480 430 Q HA -0.208 4.133 4.340 0.001 0.000 0.265 430 Q C 0.580 176.608 176.000 0.047 0.000 1.072 430 Q CA 0.671 56.507 55.803 0.055 0.000 1.018 430 Q CB -2.116 26.643 28.738 0.035 0.000 1.433 430 Q HN 0.777 nan 8.270 nan 0.000 0.513 431 L N -0.707 120.536 121.223 0.034 0.000 2.083 431 L HA -0.105 4.235 4.340 0.001 0.000 0.209 431 L C 1.807 178.706 176.870 0.050 0.000 1.083 431 L CA 2.143 56.974 54.840 -0.015 0.000 0.752 431 L CB -0.497 41.520 42.059 -0.071 0.000 0.899 431 L HN 0.366 nan 8.230 nan 0.000 0.433 432 F N 0.437 120.365 119.950 -0.036 0.000 2.069 432 F HA -0.219 4.309 4.527 0.001 0.000 0.298 432 F C 2.352 178.155 175.800 0.006 0.000 1.113 432 F CA 1.691 59.688 58.000 -0.005 0.000 1.214 432 F CB -0.985 38.027 39.000 0.021 0.000 0.978 432 F HN 0.142 nan 8.300 nan 0.000 0.474 433 A N 0.391 123.208 122.820 -0.006 0.000 1.883 433 A HA -0.248 4.072 4.320 0.001 0.000 0.217 433 A C 2.285 179.805 177.584 -0.106 0.000 1.186 433 A CA 2.133 54.099 52.037 -0.118 0.000 0.624 433 A CB -0.818 18.178 19.000 -0.006 0.000 0.822 433 A HN 0.502 nan 8.150 nan 0.000 0.444 434 K N -1.007 119.355 120.400 -0.065 0.000 2.097 434 K HA -0.121 4.199 4.320 0.001 0.000 0.206 434 K C 1.916 178.464 176.600 -0.087 0.000 1.049 434 K CA 1.343 57.589 56.287 -0.069 0.000 0.933 434 K CB -0.359 32.094 32.500 -0.079 0.000 0.717 434 K HN 0.407 nan 8.250 nan 0.000 0.442 435 L N 1.461 122.605 121.223 -0.131 0.000 2.027 435 L HA -0.112 4.228 4.340 0.001 0.000 0.206 435 L C 1.847 178.687 176.870 -0.050 0.000 1.074 435 L CA 1.502 56.237 54.840 -0.174 0.000 0.745 435 L CB -0.420 41.484 42.059 -0.259 0.000 0.898 435 L HN 0.116 nan 8.230 nan 0.000 0.433 436 L N -0.876 120.292 121.223 -0.092 0.000 2.127 436 L HA -0.242 4.098 4.340 0.001 0.000 0.211 436 L C 2.606 179.500 176.870 0.041 0.000 1.089 436 L CA 1.265 56.092 54.840 -0.022 0.000 0.757 436 L CB -0.591 41.333 42.059 -0.225 0.000 0.899 436 L HN 0.433 nan 8.230 nan 0.000 0.434 437 Q N -0.241 119.564 119.800 0.009 0.000 2.224 437 Q HA -0.154 4.187 4.340 0.001 0.000 0.203 437 Q C 1.876 177.941 176.000 0.107 0.000 0.970 437 Q CA 0.793 56.621 55.803 0.041 0.000 0.865 437 Q CB 0.074 28.822 28.738 0.015 0.000 0.922 437 Q HN 0.323 nan 8.270 nan 0.000 0.445 438 K N 0.188 120.684 120.400 0.161 0.000 2.442 438 K HA -0.078 4.243 4.320 0.001 0.000 0.198 438 K C 1.633 178.427 176.600 0.323 0.000 1.042 438 K CA 0.560 57.023 56.287 0.293 0.000 0.958 438 K CB -0.063 32.687 32.500 0.416 0.000 0.766 438 K HN 0.192 nan 8.250 nan 0.000 0.474 439 M N 0.627 120.380 119.600 0.256 0.000 2.213 439 M HA -0.111 4.369 4.480 0.001 0.000 0.263 439 M C 1.734 178.104 176.300 0.116 0.000 1.062 439 M CA 1.596 57.014 55.300 0.197 0.000 1.105 439 M CB -0.466 32.224 32.600 0.150 0.000 1.385 439 M HN 0.010 nan 8.290 nan 0.000 0.417 440 T N 0.132 114.751 114.554 0.108 0.000 2.788 440 T HA -0.143 4.207 4.350 0.001 0.000 0.268 440 T C 1.107 175.851 174.700 0.073 0.000 1.044 440 T CA 1.887 64.032 62.100 0.075 0.000 1.139 440 T CB -0.518 68.391 68.868 0.068 0.000 0.867 440 T HN 0.476 nan 8.240 nan 0.000 0.454 441 D N 0.668 121.143 120.400 0.125 0.000 2.183 441 D HA 0.073 4.713 4.640 0.001 0.000 0.203 441 D C 1.990 178.253 176.300 -0.061 0.000 0.969 441 D CA 0.458 54.533 54.000 0.124 0.000 0.842 441 D CB -0.174 40.835 40.800 0.348 0.000 0.957 441 D HN 0.252 nan 8.370 nan 0.000 0.484 442 L N 0.412 121.560 121.223 -0.124 0.000 2.005 442 L HA -0.072 4.268 4.340 0.001 0.000 0.207 442 L C 2.463 179.265 176.870 -0.114 0.000 1.072 442 L CA 1.092 55.754 54.840 -0.298 0.000 0.744 442 L CB -0.213 41.727 42.059 -0.198 0.000 0.895 442 L HN -0.019 nan 8.230 nan 0.000 0.433 443 R N -0.456 120.025 120.500 -0.032 0.000 2.096 443 R HA -0.221 4.119 4.340 0.001 0.000 0.235 443 R C 2.222 178.524 176.300 0.002 0.000 1.127 443 R CA 1.342 57.444 56.100 0.003 0.000 0.968 443 R CB -0.308 30.001 30.300 0.015 0.000 0.861 443 R HN 0.292 nan 8.270 nan 0.000 0.440 444 Q N 0.978 120.774 119.800 -0.008 0.000 2.119 444 Q HA -0.088 4.253 4.340 0.001 0.000 0.201 444 Q C 1.705 177.695 176.000 -0.017 0.000 0.972 444 Q CA 1.372 57.173 55.803 -0.003 0.000 0.847 444 Q CB -0.038 28.705 28.738 0.008 0.000 0.903 444 Q HN 0.162 nan 8.270 nan 0.000 0.433 445 I N -0.845 119.686 120.570 -0.066 0.000 2.439 445 I HA -0.154 4.016 4.170 0.001 0.000 0.251 445 I C 1.927 178.029 176.117 -0.024 0.000 1.139 445 I CA 0.580 61.810 61.300 -0.117 0.000 1.438 445 I CB -0.341 37.470 38.000 -0.315 0.000 1.085 445 I HN 0.025 nan 8.210 nan 0.000 0.427 446 V N -0.231 119.718 119.914 0.058 0.000 2.379 446 V HA -0.236 3.885 4.120 0.001 0.000 0.245 446 V C 2.408 178.578 176.094 0.126 0.000 1.044 446 V CA 2.183 64.596 62.300 0.189 0.000 1.036 446 V CB -1.012 30.901 31.823 0.149 0.000 0.664 446 V HN 0.398 nan 8.190 nan 0.000 0.453 447 T N -0.340 114.249 114.554 0.058 0.000 2.720 447 T HA -0.259 4.091 4.350 0.001 0.000 0.268 447 T C 1.873 176.593 174.700 0.033 0.000 1.037 447 T CA 1.922 64.041 62.100 0.031 0.000 1.144 447 T CB -0.226 68.653 68.868 0.017 0.000 0.864 447 T HN 0.638 nan 8.240 nan 0.000 0.444 448 E N -0.132 120.092 120.200 0.040 0.000 2.150 448 E HA -0.226 4.125 4.350 0.001 0.000 0.193 448 E C 2.056 178.695 176.600 0.065 0.000 0.985 448 E CA 0.970 57.389 56.400 0.032 0.000 0.814 448 E CB -0.070 29.641 29.700 0.018 0.000 0.752 448 E HN 0.616 nan 8.360 nan 0.000 0.466 449 H N -0.305 118.776 119.070 0.018 0.000 2.395 449 H HA -0.032 4.524 4.556 0.001 0.000 0.299 449 H C 1.838 177.196 175.328 0.050 0.000 1.070 449 H CA 1.609 57.697 56.048 0.068 0.000 1.356 449 H CB -0.058 29.823 29.762 0.199 0.000 1.401 449 H HN 0.022 nan 8.280 nan 0.000 0.524 450 V N 1.096 120.992 119.914 -0.031 0.000 2.295 450 V HA -0.292 3.828 4.120 0.001 0.000 0.246 450 V C 2.536 178.559 176.094 -0.119 0.000 1.049 450 V CA 2.095 64.329 62.300 -0.110 0.000 1.024 450 V CB -0.751 31.036 31.823 -0.060 0.000 0.648 450 V HN 0.630 nan 8.190 nan 0.000 0.447 451 Q N 0.699 120.453 119.800 -0.077 0.000 2.170 451 Q HA -0.201 4.140 4.340 0.001 0.000 0.203 451 Q C 2.049 177.981 176.000 -0.113 0.000 0.976 451 Q CA 2.243 58.000 55.803 -0.076 0.000 0.858 451 Q CB -0.750 27.959 28.738 -0.048 0.000 0.907 451 Q HN 0.600 nan 8.270 nan 0.000 0.433 452 L N -0.584 120.555 121.223 -0.140 0.000 2.093 452 L HA -0.029 4.312 4.340 0.001 0.000 0.208 452 L C 2.294 178.999 176.870 -0.275 0.000 1.085 452 L CA 0.957 55.683 54.840 -0.189 0.000 0.755 452 L CB -0.190 41.780 42.059 -0.148 0.000 0.904 452 L HN 0.463 nan 8.230 nan 0.000 0.435 453 L N -0.595 120.447 121.223 -0.302 0.000 2.046 453 L HA -0.277 4.064 4.340 0.001 0.000 0.208 453 L C 2.620 179.387 176.870 -0.172 0.000 1.077 453 L CA 1.466 56.141 54.840 -0.275 0.000 0.747 453 L CB -0.186 41.736 42.059 -0.228 0.000 0.896 453 L HN 0.433 nan 8.230 nan 0.000 0.432 454 Q N -1.006 118.713 119.800 -0.134 0.000 1.967 454 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 454 Q C 2.174 178.112 176.000 -0.103 0.000 0.985 454 Q CA 2.098 57.847 55.803 -0.090 0.000 0.839 454 Q CB -0.402 28.294 28.738 -0.070 0.000 0.906 454 Q HN 0.384 nan 8.270 nan 0.000 0.423 455 V N 1.713 121.554 119.914 -0.122 0.000 2.313 455 V HA -0.341 3.780 4.120 0.001 0.000 0.253 455 V C 2.244 178.242 176.094 -0.160 0.000 1.070 455 V CA 1.903 64.125 62.300 -0.129 0.000 1.057 455 V CB -0.719 31.018 31.823 -0.143 0.000 0.653 455 V HN 0.388 nan 8.190 nan 0.000 0.450 456 I N -0.423 120.009 120.570 -0.230 0.000 2.185 456 I HA -0.309 3.861 4.170 0.001 0.000 0.246 456 I C 2.572 178.621 176.117 -0.114 0.000 1.088 456 I CA 1.554 62.690 61.300 -0.273 0.000 1.347 456 I CB -0.550 37.227 38.000 -0.373 0.000 1.041 456 I HN 0.304 nan 8.210 nan 0.000 0.415 457 K N 1.047 121.408 120.400 -0.065 0.000 2.207 457 K HA -0.233 4.087 4.320 0.001 0.000 0.208 457 K C 1.561 178.156 176.600 -0.009 0.000 1.046 457 K CA 1.443 57.724 56.287 -0.010 0.000 0.929 457 K CB -0.597 31.896 32.500 -0.010 0.000 0.720 457 K HN 0.255 nan 8.250 nan 0.000 0.463 458 K N 0.948 121.327 120.400 -0.036 0.000 2.665 458 K HA 0.012 4.332 4.320 0.001 0.000 0.196 458 K C -0.109 176.485 176.600 -0.010 0.000 1.021 458 K CA 0.354 56.626 56.287 -0.026 0.000 1.066 458 K CB -0.120 32.355 32.500 -0.042 0.000 0.849 458 K HN 0.046 nan 8.250 nan 0.000 0.500 459 T N 1.045 115.605 114.554 0.010 0.000 2.786 459 T HA 0.233 4.583 4.350 0.001 0.000 0.283 459 T C -0.165 174.575 174.700 0.067 0.000 0.992 459 T CA -0.770 61.361 62.100 0.052 0.000 0.954 459 T CB 1.429 70.358 68.868 0.102 0.000 0.934 459 T HN -0.063 nan 8.240 nan 0.000 0.440 460 E N 2.261 122.495 120.200 0.057 0.000 2.434 460 E HA 0.294 4.644 4.350 0.001 0.000 0.243 460 E C 0.268 176.900 176.600 0.053 0.000 1.250 460 E CA -0.108 56.320 56.400 0.047 0.000 1.568 460 E CB 0.515 30.231 29.700 0.027 0.000 1.435 460 E HN 0.706 nan 8.360 nan 0.000 0.432 467 P HA -0.077 nan 4.420 nan 0.000 0.216 467 P C 1.864 179.193 177.300 0.049 0.000 1.153 467 P CA 1.546 64.722 63.100 0.127 0.000 0.858 467 P CB -0.031 31.713 31.700 0.073 0.000 0.789 468 L N -1.943 119.289 121.223 0.015 0.000 2.156 468 L HA -0.106 4.234 4.340 0.001 0.000 0.208 468 L C 2.381 179.193 176.870 -0.097 0.000 1.095 468 L CA 0.819 55.636 54.840 -0.037 0.000 0.770 468 L CB -0.622 41.415 42.059 -0.037 0.000 0.914 468 L HN -0.007 nan 8.230 nan 0.000 0.439 469 L N -0.715 120.449 121.223 -0.099 0.000 1.976 469 L HA -0.270 4.071 4.340 0.001 0.000 0.209 469 L C 2.700 179.465 176.870 -0.176 0.000 1.071 469 L CA 1.501 56.230 54.840 -0.185 0.000 0.746 469 L CB -0.450 41.497 42.059 -0.186 0.000 0.890 469 L HN 0.310 nan 8.230 nan 0.000 0.432 470 Q N -0.582 119.180 119.800 -0.063 0.000 2.112 470 Q HA -0.295 4.045 4.340 0.001 0.000 0.206 470 Q C 2.110 178.103 176.000 -0.011 0.000 0.987 470 Q CA 1.807 57.625 55.803 0.025 0.000 0.858 470 Q CB -0.110 28.691 28.738 0.104 0.000 0.905 470 Q HN 0.332 nan 8.270 nan 0.000 0.420 471 E N 0.807 120.977 120.200 -0.050 0.000 2.051 471 E HA -0.141 4.209 4.350 0.001 0.000 0.192 471 E C 1.719 178.244 176.600 -0.126 0.000 0.991 471 E CA 1.052 57.414 56.400 -0.063 0.000 0.799 471 E CB -0.162 29.503 29.700 -0.059 0.000 0.748 471 E HN 0.342 nan 8.360 nan 0.000 0.449 472 I N -0.161 120.254 120.570 -0.259 0.000 2.264 472 I HA -0.227 3.943 4.170 0.001 0.000 0.248 472 I C 0.472 176.359 176.117 -0.384 0.000 1.111 472 I CA 0.736 61.790 61.300 -0.410 0.000 1.382 472 I CB -0.191 37.394 38.000 -0.692 0.000 1.060 472 I HN 0.049 nan 8.210 nan 0.000 0.418 473 Y N 0.000 120.266 120.300 -0.057 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 473 Y CB 0.000 38.416 38.460 -0.073 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758