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 3hod_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE 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 KKTETDMSLH PLLQEIYKDL 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 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 208 S N 1.088 116.784 115.700 -0.006 0.000 2.440 208 S HA -0.219 4.251 4.470 0.000 0.000 0.240 208 S C 1.787 176.385 174.600 -0.002 0.000 1.014 208 S CA 1.358 59.554 58.200 -0.008 0.000 0.980 208 S CB -0.074 63.119 63.200 -0.012 0.000 0.775 208 S HN 0.531 nan 8.310 nan 0.000 0.499 209 A N 2.584 125.404 122.820 0.000 0.000 1.851 209 A HA -0.149 4.171 4.320 0.000 0.000 0.216 209 A C 1.897 179.487 177.584 0.009 0.000 1.195 209 A CA 1.908 53.948 52.037 0.004 0.000 0.622 209 A CB -1.262 17.740 19.000 0.003 0.000 0.831 209 A HN 0.558 nan 8.150 nan 0.000 0.444 210 D N 0.002 120.407 120.400 0.008 0.000 2.117 210 D HA -0.115 4.525 4.640 0.000 0.000 0.197 210 D C 1.879 178.190 176.300 0.019 0.000 0.987 210 D CA 1.148 55.154 54.000 0.010 0.000 0.829 210 D CB -0.285 40.519 40.800 0.007 0.000 0.961 210 D HN 0.444 nan 8.370 nan 0.000 0.460 211 L N 0.257 121.489 121.223 0.016 0.000 2.017 211 L HA -0.127 4.214 4.340 0.000 0.000 0.208 211 L C 2.502 179.390 176.870 0.030 0.000 1.073 211 L CA 0.987 55.840 54.840 0.022 0.000 0.745 211 L CB -0.330 41.733 42.059 0.008 0.000 0.894 211 L HN -0.005 nan 8.230 nan 0.000 0.432 212 R N 0.162 120.674 120.500 0.020 0.000 2.120 212 R HA -0.100 4.240 4.340 0.000 0.000 0.234 212 R C 2.262 178.587 176.300 0.043 0.000 1.123 212 R CA 1.422 57.535 56.100 0.022 0.000 0.975 212 R CB -0.782 29.523 30.300 0.009 0.000 0.866 212 R HN 0.387 nan 8.270 nan 0.000 0.446 213 A N 1.146 123.992 122.820 0.044 0.000 1.898 213 A HA -0.127 4.193 4.320 0.000 0.000 0.216 213 A C 2.175 179.817 177.584 0.096 0.000 1.181 213 A CA 0.923 52.996 52.037 0.060 0.000 0.620 213 A CB -0.493 18.528 19.000 0.036 0.000 0.819 213 A HN 0.208 nan 8.150 nan 0.000 0.442 214 L N 0.020 121.292 121.223 0.082 0.000 2.012 214 L HA -0.104 4.237 4.340 0.000 0.000 0.210 214 L C 2.655 179.627 176.870 0.170 0.000 1.073 214 L CA 2.304 57.214 54.840 0.117 0.000 0.748 214 L CB -0.947 41.163 42.059 0.085 0.000 0.891 214 L HN 0.352 nan 8.230 nan 0.000 0.431 215 A N -0.739 122.158 122.820 0.128 0.000 1.883 215 A HA -0.238 4.083 4.320 0.000 0.000 0.217 215 A C 2.415 180.096 177.584 0.163 0.000 1.186 215 A CA 1.930 54.044 52.037 0.129 0.000 0.624 215 A CB -0.666 18.377 19.000 0.073 0.000 0.822 215 A HN 0.398 nan 8.150 nan 0.000 0.444 216 K N -0.581 119.909 120.400 0.150 0.000 2.057 216 K HA -0.190 4.130 4.320 0.000 0.000 0.207 216 K C 1.994 178.734 176.600 0.234 0.000 1.049 216 K CA 1.774 58.170 56.287 0.182 0.000 0.931 216 K CB -0.632 31.949 32.500 0.135 0.000 0.714 216 K HN 0.795 nan 8.250 nan 0.000 0.440 217 H N 0.673 119.823 119.070 0.132 0.000 2.321 217 H HA -0.081 4.475 4.556 0.001 0.000 0.300 217 H C 2.146 177.568 175.328 0.157 0.000 1.087 217 H CA 1.716 57.835 56.048 0.117 0.000 1.319 217 H CB 0.007 29.816 29.762 0.078 0.000 1.379 217 H HN 0.096 nan 8.280 nan 0.000 0.501 218 L N -0.198 121.111 121.223 0.143 0.000 2.046 218 L HA -0.222 4.119 4.340 0.000 0.000 0.208 218 L C 2.707 179.741 176.870 0.274 0.000 1.077 218 L CA 1.438 56.395 54.840 0.195 0.000 0.747 218 L CB -0.780 41.453 42.059 0.290 0.000 0.896 218 L HN 0.272 nan 8.230 nan 0.000 0.432 219 Y N 1.376 121.740 120.300 0.107 0.000 2.097 219 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 219 Y C 2.379 178.355 175.900 0.127 0.000 1.152 219 Y CA 1.806 59.949 58.100 0.072 0.000 1.136 219 Y CB -0.391 38.083 38.460 0.024 0.000 0.975 219 Y HN 0.224 nan 8.280 nan 0.000 0.498 220 D N -0.496 119.898 120.400 -0.011 0.000 2.104 220 D HA -0.175 4.465 4.640 0.000 0.000 0.194 220 D C 2.320 178.560 176.300 -0.100 0.000 0.994 220 D CA 1.886 55.818 54.000 -0.114 0.000 0.830 220 D CB -0.396 40.398 40.800 -0.010 0.000 0.959 220 D HN 0.409 nan 8.370 nan 0.000 0.452 221 S N 0.086 115.743 115.700 -0.072 0.000 2.382 221 S HA -0.199 4.271 4.470 0.000 0.000 0.228 221 S C 1.907 176.589 174.600 0.137 0.000 1.027 221 S CA 0.764 58.955 58.200 -0.015 0.000 0.991 221 S CB -0.563 62.586 63.200 -0.085 0.000 0.823 221 S HN 0.370 nan 8.310 nan 0.000 0.469 222 Y N 2.388 122.732 120.300 0.074 0.000 2.181 222 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 222 Y C 1.989 177.839 175.900 -0.083 0.000 1.146 222 Y CA 1.051 59.118 58.100 -0.054 0.000 1.164 222 Y CB -0.399 38.032 38.460 -0.048 0.000 0.982 222 Y HN 0.080 nan 8.280 nan 0.000 0.515 223 I N 0.773 121.380 120.570 0.061 0.000 2.208 223 I HA -0.285 3.885 4.170 0.000 0.000 0.245 223 I C 1.850 177.902 176.117 -0.109 0.000 1.097 223 I CA 1.589 62.846 61.300 -0.070 0.000 1.363 223 I CB -1.002 36.850 38.000 -0.247 0.000 1.051 223 I HN 0.278 nan 8.210 nan 0.000 0.413 224 K N -0.055 120.270 120.400 -0.124 0.000 2.365 224 K HA 0.112 4.432 4.320 0.000 0.000 0.197 224 K C 2.037 178.513 176.600 -0.207 0.000 1.042 224 K CA 0.442 56.651 56.287 -0.130 0.000 0.987 224 K CB -0.190 32.251 32.500 -0.097 0.000 0.779 224 K HN 0.186 nan 8.250 nan 0.000 0.484 225 S N 0.124 115.609 115.700 -0.359 0.000 2.470 225 S HA 0.165 4.636 4.470 0.000 0.000 0.222 225 S C -0.006 174.123 174.600 -0.785 0.000 1.024 225 S CA 0.100 57.928 58.200 -0.621 0.000 0.931 225 S CB 0.076 62.745 63.200 -0.886 0.000 0.791 225 S HN 0.114 nan 8.310 nan 0.000 0.513 226 F N 1.508 121.272 119.950 -0.310 0.000 2.382 226 F HA 0.428 4.955 4.527 0.000 0.000 0.361 226 F C -1.899 173.774 175.800 -0.211 0.000 1.109 226 F CA -2.595 55.214 58.000 -0.319 0.000 1.031 226 F CB 0.834 39.496 39.000 -0.563 0.000 1.234 226 F HN -0.096 nan 8.300 nan 0.000 0.445 227 P HA -0.179 nan 4.420 nan 0.000 0.213 227 P C 0.365 177.684 177.300 0.032 0.000 1.170 227 P CA 1.133 64.241 63.100 0.013 0.000 0.902 227 P CB 0.419 32.130 31.700 0.019 0.000 0.789 228 L N 0.719 121.968 121.223 0.042 0.000 2.312 228 L HA 0.165 4.506 4.340 0.000 0.000 0.287 228 L C 0.511 177.404 176.870 0.039 0.000 1.091 228 L CA -0.520 54.347 54.840 0.044 0.000 0.846 228 L CB 0.069 42.156 42.059 0.047 0.000 1.219 228 L HN 0.108 nan 8.230 nan 0.000 0.439 229 T N -0.236 114.361 114.554 0.071 0.000 2.849 229 T HA 0.122 4.472 4.350 0.000 0.000 0.284 229 T C 1.022 175.797 174.700 0.125 0.000 1.004 229 T CA -0.622 61.555 62.100 0.128 0.000 1.021 229 T CB 1.652 70.632 68.868 0.187 0.000 1.013 229 T HN 0.592 nan 8.240 nan 0.000 0.527 230 K N 0.440 120.938 120.400 0.163 0.000 2.097 230 K HA -0.042 4.279 4.320 0.000 0.000 0.205 230 K C 2.446 179.110 176.600 0.107 0.000 1.050 230 K CA 1.103 57.467 56.287 0.127 0.000 0.938 230 K CB -0.832 31.750 32.500 0.135 0.000 0.718 230 K HN 0.732 nan 8.250 nan 0.000 0.442 231 A N 1.752 124.643 122.820 0.119 0.000 1.908 231 A HA -0.241 4.079 4.320 0.000 0.000 0.218 231 A C 2.061 179.692 177.584 0.079 0.000 1.181 231 A CA 2.005 54.099 52.037 0.094 0.000 0.627 231 A CB -0.500 18.566 19.000 0.109 0.000 0.818 231 A HN 0.423 nan 8.150 nan 0.000 0.445 232 K N -0.547 119.904 120.400 0.085 0.000 2.031 232 K HA 0.019 4.340 4.320 0.000 0.000 0.205 232 K C 2.197 178.837 176.600 0.065 0.000 1.049 232 K CA 1.136 57.465 56.287 0.069 0.000 0.939 232 K CB -0.375 32.167 32.500 0.069 0.000 0.717 232 K HN 0.315 nan 8.250 nan 0.000 0.438 233 A N 1.798 124.663 122.820 0.075 0.000 1.908 233 A HA -0.178 4.143 4.320 0.000 0.000 0.218 233 A C 2.096 179.722 177.584 0.070 0.000 1.181 233 A CA 1.369 53.454 52.037 0.079 0.000 0.627 233 A CB -0.510 18.544 19.000 0.089 0.000 0.818 233 A HN 0.246 nan 8.150 nan 0.000 0.445 234 R N -0.430 120.109 120.500 0.065 0.000 2.081 234 R HA -0.067 4.273 4.340 0.000 0.000 0.235 234 R C 2.466 178.786 176.300 0.032 0.000 1.131 234 R CA 1.432 57.562 56.100 0.050 0.000 0.960 234 R CB -1.314 29.014 30.300 0.048 0.000 0.856 234 R HN 0.543 nan 8.270 nan 0.000 0.436 235 A N 1.300 124.140 122.820 0.033 0.000 1.883 235 A HA -0.148 4.172 4.320 0.000 0.000 0.217 235 A C 2.343 179.932 177.584 0.008 0.000 1.186 235 A CA 1.433 53.482 52.037 0.021 0.000 0.624 235 A CB -0.559 18.457 19.000 0.027 0.000 0.822 235 A HN 0.215 nan 8.150 nan 0.000 0.444 236 I N -0.446 120.133 120.570 0.016 0.000 2.202 236 I HA -0.178 3.992 4.170 0.000 0.000 0.242 236 I C 1.782 177.874 176.117 -0.042 0.000 1.091 236 I CA 0.488 61.787 61.300 -0.001 0.000 1.368 236 I CB -0.512 37.504 38.000 0.027 0.000 1.058 236 I HN 0.279 nan 8.210 nan 0.000 0.410 237 L N -0.065 121.146 121.223 -0.020 0.000 2.360 237 L HA -0.100 4.240 4.340 0.000 0.000 0.161 237 L C 2.320 179.146 176.870 -0.073 0.000 0.874 237 L CA 0.589 55.396 54.840 -0.056 0.000 1.257 237 L CB -0.566 41.517 42.059 0.039 0.000 1.645 237 L HN 0.125 nan 8.230 nan 0.000 0.442 238 T N -0.110 114.418 114.554 -0.045 0.000 2.731 238 T HA -0.229 4.121 4.350 0.000 0.000 0.263 238 T C 0.921 175.599 174.700 -0.037 0.000 1.033 238 T CA 1.113 63.191 62.100 -0.038 0.000 1.160 238 T CB -0.949 67.917 68.868 -0.003 0.000 0.849 238 T HN 0.735 nan 8.240 nan 0.000 0.469 239 G N 0.268 109.056 108.800 -0.022 0.000 2.771 239 G HA2 0.161 4.121 3.960 0.000 0.000 0.242 239 G HA3 0.161 4.121 3.960 0.000 0.000 0.242 239 G C 0.648 175.531 174.900 -0.028 0.000 1.233 239 G CA -0.011 45.079 45.100 -0.017 0.000 0.858 239 G HN 0.413 nan 8.290 nan 0.000 0.591 240 K N -1.004 119.383 120.400 -0.020 0.000 2.103 240 K HA 0.022 4.342 4.320 0.000 0.000 0.215 240 K C 1.290 177.879 176.600 -0.018 0.000 1.027 240 K CA 1.024 57.297 56.287 -0.023 0.000 0.953 240 K CB -0.282 32.208 32.500 -0.017 0.000 0.904 240 K HN 0.465 nan 8.250 nan 0.000 0.454 241 T N 1.018 115.567 114.554 -0.008 0.000 3.799 241 T HA -0.183 4.168 4.350 0.000 0.000 0.358 241 T C -0.000 174.697 174.700 -0.004 0.000 0.759 241 T CA 1.194 63.293 62.100 -0.002 0.000 1.869 241 T CB -2.036 66.834 68.868 0.004 0.000 1.837 241 T HN 0.525 nan 8.240 nan 0.000 0.762 242 T N 2.100 116.649 114.554 -0.009 0.000 2.840 242 T HA 0.277 4.628 4.350 0.000 0.000 0.276 242 T C 0.977 175.676 174.700 -0.001 0.000 0.912 242 T CA 0.365 62.460 62.100 -0.009 0.000 1.116 242 T CB 0.013 68.872 68.868 -0.015 0.000 0.895 242 T HN 0.592 nan 8.240 nan 0.000 0.570 243 D N 3.600 124.003 120.400 0.004 0.000 2.401 243 D HA 0.041 4.681 4.640 0.000 0.000 0.269 243 D C 0.125 176.433 176.300 0.015 0.000 1.117 243 D CA -0.224 53.782 54.000 0.009 0.000 0.829 243 D CB 0.300 41.107 40.800 0.011 0.000 1.350 243 D HN 0.681 nan 8.370 nan 0.000 0.529 244 K N 0.770 121.180 120.400 0.017 0.000 2.956 244 K HA 0.261 4.582 4.320 0.000 0.000 0.239 244 K C -0.958 175.658 176.600 0.028 0.000 1.253 244 K CA -0.467 55.835 56.287 0.026 0.000 0.963 244 K CB 0.774 33.293 32.500 0.031 0.000 1.297 244 K HN -0.091 nan 8.250 nan 0.000 0.566 245 S N 3.198 118.911 115.700 0.022 0.000 2.549 245 S HA 0.192 4.662 4.470 0.000 0.000 0.286 245 S C -1.407 173.222 174.600 0.047 0.000 1.314 245 S CA -0.655 57.553 58.200 0.013 0.000 1.062 245 S CB 0.170 63.368 63.200 -0.003 0.000 0.865 245 S HN 0.567 nan 8.310 nan 0.000 0.498 246 P HA 0.208 nan 4.420 nan 0.000 0.277 246 P C -0.669 176.722 177.300 0.153 0.000 1.240 246 P CA -0.576 62.593 63.100 0.115 0.000 0.798 246 P CB 0.340 32.109 31.700 0.115 0.000 0.979 247 F N 2.625 122.618 119.950 0.072 0.000 2.504 247 F HA 0.153 4.680 4.527 0.000 0.000 0.369 247 F C -0.249 175.621 175.800 0.117 0.000 1.082 247 F CA -0.022 58.021 58.000 0.071 0.000 1.216 247 F CB 0.449 39.474 39.000 0.041 0.000 1.108 247 F HN 0.005 nan 8.300 nan 0.000 0.554 248 V N 8.106 127.707 119.914 -0.522 0.000 2.439 248 V HA 0.288 4.408 4.120 0.000 0.000 0.282 248 V C 0.227 176.062 176.094 -0.432 0.000 1.039 248 V CA -0.690 61.485 62.300 -0.208 0.000 0.913 248 V CB 1.375 33.211 31.823 0.021 0.000 0.983 248 V HN 0.546 nan 8.190 nan 0.000 0.460 249 I N 6.026 126.486 120.570 -0.185 0.000 2.359 249 I HA 0.297 4.467 4.170 0.000 0.000 0.284 249 I C 0.067 175.962 176.117 -0.370 0.000 1.018 249 I CA -0.332 60.749 61.300 -0.365 0.000 1.173 249 I CB 0.746 38.591 38.000 -0.258 0.000 1.326 249 I HN 0.863 nan 8.210 nan 0.000 0.462 250 Y N 2.087 122.172 120.300 -0.359 0.000 2.471 250 Y HA 0.520 5.070 4.550 0.000 0.000 0.249 250 Y C -0.152 175.618 175.900 -0.217 0.000 1.116 250 Y CA -0.623 57.350 58.100 -0.211 0.000 1.240 250 Y CB 0.430 38.836 38.460 -0.090 0.000 1.251 250 Y HN 0.254 nan 8.280 nan 0.000 0.527 251 D N -0.527 119.356 120.400 -0.862 0.000 2.643 251 D HA 0.167 4.807 4.640 0.000 0.000 0.283 251 D C 0.349 176.364 176.300 -0.475 0.000 1.242 251 D CA -0.545 53.205 54.000 -0.417 0.000 0.863 251 D CB 1.788 42.474 40.800 -0.191 0.000 1.382 251 D HN -0.004 nan 8.370 nan 0.000 0.444 252 M N 0.736 120.326 119.600 -0.018 0.000 2.108 252 M HA -0.097 4.383 4.480 0.000 0.000 0.261 252 M C 1.440 177.689 176.300 -0.085 0.000 1.066 252 M CA 1.951 57.278 55.300 0.045 0.000 1.107 252 M CB -0.693 31.974 32.600 0.111 0.000 1.356 252 M HN 0.375 nan 8.290 nan 0.000 0.406 253 N N -1.336 117.299 118.700 -0.109 0.000 2.166 253 N HA -0.128 4.613 4.740 0.000 0.000 0.186 253 N C 1.505 176.920 175.510 -0.157 0.000 1.019 253 N CA 1.371 54.362 53.050 -0.097 0.000 0.856 253 N CB -0.085 38.366 38.487 -0.060 0.000 0.993 253 N HN 0.292 nan 8.380 nan 0.000 0.426 254 S N 1.221 116.705 115.700 -0.359 0.000 2.348 254 S HA -0.120 4.350 4.470 0.000 0.000 0.221 254 S C 1.899 176.405 174.600 -0.156 0.000 1.033 254 S CA 0.754 58.712 58.200 -0.404 0.000 1.010 254 S CB -0.426 62.187 63.200 -0.978 0.000 0.891 254 S HN 0.211 nan 8.310 nan 0.000 0.442 255 L N 1.868 122.910 121.223 -0.301 0.000 1.970 255 L HA -0.093 4.247 4.340 0.000 0.000 0.212 255 L C 2.236 179.064 176.870 -0.071 0.000 1.071 255 L CA 1.817 56.551 54.840 -0.176 0.000 0.751 255 L CB -0.715 41.232 42.059 -0.186 0.000 0.889 255 L HN 0.198 nan 8.230 nan 0.000 0.432 256 M N -0.739 118.825 119.600 -0.061 0.000 2.286 256 M HA -0.235 4.245 4.480 0.000 0.000 0.262 256 M C 1.752 178.032 176.300 -0.035 0.000 1.071 256 M CA 1.651 56.932 55.300 -0.032 0.000 1.091 256 M CB -1.150 31.438 32.600 -0.020 0.000 1.260 256 M HN 0.240 nan 8.290 nan 0.000 0.442 257 M N 0.329 119.917 119.600 -0.020 0.000 3.763 257 M HA 0.101 4.581 4.480 0.000 0.000 0.183 257 M C 0.791 177.082 176.300 -0.015 0.000 1.544 257 M CA 0.169 55.465 55.300 -0.007 0.000 1.722 257 M CB -0.872 31.743 32.600 0.025 0.000 1.155 257 M HN 0.559 nan 8.290 nan 0.000 0.528 258 G N -0.373 108.342 108.800 -0.142 0.000 4.320 258 G HA2 -0.075 3.885 3.960 0.000 0.000 0.150 258 G HA3 -0.075 3.885 3.960 0.000 0.000 0.150 258 G C 0.746 175.423 174.900 -0.373 0.000 0.889 258 G CA -0.309 44.498 45.100 -0.490 0.000 0.877 258 G HN 0.493 nan 8.290 nan 0.000 0.425 259 E N 0.647 120.747 120.200 -0.167 0.000 2.268 259 E HA -0.116 4.234 4.350 0.000 0.000 0.195 259 E C 1.538 178.103 176.600 -0.058 0.000 0.995 259 E CA 1.215 57.557 56.400 -0.096 0.000 0.836 259 E CB 0.012 29.681 29.700 -0.050 0.000 0.763 259 E HN 0.376 nan 8.360 nan 0.000 0.491 260 D N 0.054 120.402 120.400 -0.086 0.000 2.333 260 D HA -0.044 4.597 4.640 0.000 0.000 0.208 260 D C 1.131 177.374 176.300 -0.095 0.000 0.984 260 D CA 0.566 54.528 54.000 -0.063 0.000 0.873 260 D CB 0.330 41.097 40.800 -0.054 0.000 0.935 260 D HN 0.142 nan 8.370 nan 0.000 0.521 261 K N -0.317 119.979 120.400 -0.174 0.000 2.354 261 K HA 0.119 4.439 4.320 0.000 0.000 0.194 261 K C 0.645 177.125 176.600 -0.200 0.000 1.038 261 K CA -0.371 55.795 56.287 -0.201 0.000 1.052 261 K CB 1.337 33.659 32.500 -0.297 0.000 0.861 261 K HN 0.045 nan 8.250 nan 0.000 0.535 262 I N 1.170 121.627 120.570 -0.189 0.000 2.664 262 I HA 0.070 4.241 4.170 0.000 0.000 0.308 262 I C -0.003 176.111 176.117 -0.004 0.000 0.984 262 I CA -0.854 60.383 61.300 -0.106 0.000 1.213 262 I CB 1.323 39.264 38.000 -0.099 0.000 1.379 262 I HN -0.278 nan 8.210 nan 0.000 0.501 263 K N 5.681 126.099 120.400 0.031 0.000 2.737 263 K HA 0.175 4.496 4.320 0.000 0.000 0.251 263 K C -1.238 175.425 176.600 0.104 0.000 1.280 263 K CA 0.078 56.393 56.287 0.046 0.000 1.219 263 K CB -0.786 31.735 32.500 0.036 0.000 1.587 263 K HN 0.379 nan 8.250 nan 0.000 0.279 264 F N 2.160 122.069 119.950 -0.068 0.000 2.399 264 F HA 0.337 4.864 4.527 0.000 0.000 0.334 264 F C -0.224 175.501 175.800 -0.125 0.000 1.097 264 F CA -1.124 56.819 58.000 -0.094 0.000 1.076 264 F CB 0.995 39.950 39.000 -0.075 0.000 1.162 264 F HN 0.222 nan 8.300 nan 0.000 0.495 265 K N 4.760 124.557 120.400 -1.006 0.000 2.484 265 K HA 0.413 4.733 4.320 0.000 0.000 0.226 265 K C -1.159 174.772 176.600 -1.114 0.000 1.031 265 K CA -0.435 55.341 56.287 -0.852 0.000 1.026 265 K CB 1.366 33.538 32.500 -0.546 0.000 1.412 265 K HN 0.947 nan 8.250 nan 0.000 0.492 266 H N 1.925 120.431 119.070 -0.939 0.000 4.568 266 H HA 0.318 4.875 4.556 0.000 0.000 0.103 266 H C -1.387 173.820 175.328 -0.202 0.000 1.293 266 H CA -0.030 55.677 56.048 -0.569 0.000 0.973 266 H CB 0.264 29.633 29.762 -0.655 0.000 1.117 266 H HN 0.481 nan 8.280 nan 0.000 0.141 267 I N 2.202 122.651 120.570 -0.201 0.000 2.828 267 I HA 0.488 4.659 4.170 0.000 0.000 0.302 267 I C -0.614 175.546 176.117 0.072 0.000 1.101 267 I CA -0.444 60.770 61.300 -0.144 0.000 1.031 267 I CB 2.125 40.019 38.000 -0.176 0.000 1.231 267 I HN 0.656 nan 8.210 nan 0.000 0.427 268 T N 3.102 117.663 114.554 0.011 0.000 2.918 268 T HA 0.516 4.866 4.350 0.000 0.000 0.283 268 T C -2.591 172.127 174.700 0.030 0.000 1.001 268 T CA -1.806 60.313 62.100 0.031 0.000 1.041 268 T CB 1.095 69.960 68.868 -0.005 0.000 1.028 268 T HN 0.397 nan 8.240 nan 0.000 0.511 269 P HA 0.251 nan 4.420 nan 0.000 0.264 269 P C -1.021 176.283 177.300 0.006 0.000 1.229 269 P CA -0.050 63.057 63.100 0.011 0.000 0.780 269 P CB 0.003 31.699 31.700 -0.007 0.000 0.808 270 L N 3.379 124.609 121.223 0.011 0.000 2.563 270 L HA 0.258 4.598 4.340 0.000 0.000 0.259 270 L C -0.126 176.751 176.870 0.012 0.000 1.034 270 L CA -0.417 54.427 54.840 0.007 0.000 0.899 270 L CB 1.940 44.000 42.059 0.002 0.000 1.159 270 L HN 0.225 nan 8.230 nan 0.000 0.456 271 Q N 4.590 124.397 119.800 0.013 0.000 2.506 271 Q HA 0.369 4.709 4.340 0.000 0.000 0.242 271 Q C -0.792 175.216 176.000 0.015 0.000 1.060 271 Q CA -0.072 55.741 55.803 0.017 0.000 0.826 271 Q CB 0.728 29.480 28.738 0.023 0.000 1.169 271 Q HN 0.498 nan 8.270 nan 0.000 0.521 272 E N 3.355 123.563 120.200 0.013 0.000 2.705 272 E HA 0.108 4.458 4.350 0.000 0.000 0.373 272 E C -0.827 175.780 176.600 0.011 0.000 1.071 272 E CA -0.373 56.034 56.400 0.012 0.000 0.790 272 E CB -0.414 29.291 29.700 0.009 0.000 1.478 272 E HN 0.443 nan 8.360 nan 0.000 0.391 273 Q N -0.470 119.338 119.800 0.013 0.000 2.478 273 Q HA -0.157 4.183 4.340 0.000 0.000 0.286 273 Q C -0.813 175.194 176.000 0.012 0.000 1.299 273 Q CA 1.431 57.242 55.803 0.013 0.000 0.826 273 Q CB -2.189 26.556 28.738 0.011 0.000 1.199 273 Q HN 0.514 nan 8.270 nan 0.000 0.451 274 S N 0.223 115.931 115.700 0.013 0.000 2.446 274 S HA 0.533 5.003 4.470 0.000 0.000 0.230 274 S C -1.362 173.249 174.600 0.017 0.000 1.051 274 S CA -0.219 57.989 58.200 0.013 0.000 1.113 274 S CB 0.499 63.704 63.200 0.007 0.000 1.184 274 S HN 0.381 nan 8.310 nan 0.000 0.435 275 K N 2.553 122.967 120.400 0.024 0.000 6.691 275 K HA -0.119 4.201 4.320 0.000 0.000 0.741 275 K C -0.506 176.107 176.600 0.022 0.000 2.096 275 K CA 0.601 56.907 56.287 0.032 0.000 1.671 275 K CB -0.351 32.172 32.500 0.038 0.000 1.891 275 K HN 0.637 nan 8.250 nan 0.000 0.314 276 E N 3.378 123.584 120.200 0.011 0.000 2.415 276 E HA 0.007 4.357 4.350 0.000 0.000 0.262 276 E C 1.296 177.876 176.600 -0.033 0.000 1.038 276 E CA 0.353 56.746 56.400 -0.011 0.000 0.921 276 E CB 0.593 30.279 29.700 -0.024 0.000 0.950 276 E HN 0.344 nan 8.360 nan 0.000 0.438 277 V N 2.305 122.203 119.914 -0.026 0.000 2.255 277 V HA -0.325 3.796 4.120 0.000 0.000 0.247 277 V C 2.218 178.255 176.094 -0.095 0.000 1.051 277 V CA 2.581 64.871 62.300 -0.018 0.000 1.018 277 V CB -0.900 30.940 31.823 0.028 0.000 0.641 277 V HN 0.820 nan 8.190 nan 0.000 0.445 278 A N 0.070 122.778 122.820 -0.188 0.000 1.892 278 A HA -0.236 4.084 4.320 0.000 0.000 0.218 278 A C 2.189 179.403 177.584 -0.617 0.000 1.188 278 A CA 2.328 54.125 52.037 -0.401 0.000 0.631 278 A CB -0.649 18.076 19.000 -0.459 0.000 0.822 278 A HN 0.534 nan 8.150 nan 0.000 0.447 279 I N -1.260 118.996 120.570 -0.524 0.000 2.179 279 I HA -0.287 3.883 4.170 0.000 0.000 0.242 279 I C 2.787 178.841 176.117 -0.105 0.000 1.088 279 I CA 1.721 62.806 61.300 -0.358 0.000 1.357 279 I CB -0.386 37.536 38.000 -0.130 0.000 1.051 279 I HN 0.264 nan 8.210 nan 0.000 0.409 280 R N 0.612 121.091 120.500 -0.033 0.000 2.105 280 R HA -0.117 4.224 4.340 0.000 0.000 0.239 280 R C 2.282 178.599 176.300 0.028 0.000 1.135 280 R CA 1.380 57.526 56.100 0.076 0.000 0.967 280 R CB -0.258 30.105 30.300 0.104 0.000 0.861 280 R HN 0.377 nan 8.270 nan 0.000 0.442 281 I N -0.486 120.064 120.570 -0.032 0.000 2.233 281 I HA -0.252 3.918 4.170 0.000 0.000 0.243 281 I C 2.063 178.189 176.117 0.016 0.000 1.093 281 I CA 0.940 62.228 61.300 -0.019 0.000 1.380 281 I CB -0.287 37.718 38.000 0.007 0.000 1.067 281 I HN 0.103 nan 8.210 nan 0.000 0.413 282 F N 2.188 122.025 119.950 -0.188 0.000 2.069 282 F HA -0.267 4.260 4.527 0.000 0.000 0.298 282 F C 2.589 178.322 175.800 -0.112 0.000 1.113 282 F CA 1.779 59.671 58.000 -0.179 0.000 1.214 282 F CB -0.608 38.199 39.000 -0.322 0.000 0.978 282 F HN 0.057 nan 8.300 nan 0.000 0.474 283 Q N -0.189 119.453 119.800 -0.263 0.000 2.226 283 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 283 Q C 2.474 178.263 176.000 -0.351 0.000 0.975 283 Q CA 1.160 56.740 55.803 -0.373 0.000 0.866 283 Q CB -0.755 27.887 28.738 -0.160 0.000 0.915 283 Q HN 0.614 nan 8.270 nan 0.000 0.440 284 G N 0.267 108.968 108.800 -0.167 0.000 2.408 284 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 284 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 284 G C 1.387 176.286 174.900 -0.002 0.000 1.150 284 G CA 0.780 45.882 45.100 0.004 0.000 0.776 284 G HN 0.382 nan 8.290 nan 0.000 0.542 285 C N 0.364 119.626 119.300 -0.063 0.000 2.432 285 C HA 0.018 4.479 4.460 0.000 0.000 0.282 285 C C 2.924 177.843 174.990 -0.119 0.000 1.388 285 C CA 0.527 59.538 59.018 -0.011 0.000 1.777 285 C CB -0.443 27.383 27.740 0.144 0.000 1.882 285 C HN 0.407 nan 8.230 nan 0.000 0.520 286 Q N -0.086 119.522 119.800 -0.320 0.000 2.049 286 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 286 Q C 1.991 177.728 176.000 -0.438 0.000 0.971 286 Q CA 1.278 56.813 55.803 -0.447 0.000 0.833 286 Q CB -0.845 27.471 28.738 -0.704 0.000 0.896 286 Q HN 0.732 nan 8.270 nan 0.000 0.434 287 F N 2.168 121.786 119.950 -0.553 0.000 2.120 287 F HA -0.261 4.266 4.527 0.001 0.000 0.300 287 F C 2.432 178.152 175.800 -0.133 0.000 1.095 287 F CA 1.773 59.569 58.000 -0.338 0.000 1.249 287 F CB -0.004 38.870 39.000 -0.211 0.000 0.995 287 F HN -0.005 nan 8.300 nan 0.000 0.480 288 R N 0.869 121.474 120.500 0.175 0.000 2.090 288 R HA -0.086 4.254 4.340 0.000 0.000 0.228 288 R C 2.391 178.665 176.300 -0.043 0.000 1.110 288 R CA 1.834 58.007 56.100 0.122 0.000 0.973 288 R CB -1.174 29.213 30.300 0.146 0.000 0.869 288 R HN 0.421 nan 8.270 nan 0.000 0.440 289 S N -0.839 114.798 115.700 -0.105 0.000 2.383 289 S HA -0.070 4.400 4.470 0.000 0.000 0.227 289 S C 2.037 176.541 174.600 -0.160 0.000 1.026 289 S CA 1.143 59.247 58.200 -0.161 0.000 0.981 289 S CB -0.659 62.420 63.200 -0.201 0.000 0.818 289 S HN 0.080 nan 8.310 nan 0.000 0.472 290 V N 2.334 122.148 119.914 -0.166 0.000 2.407 290 V HA -0.165 3.955 4.120 0.000 0.000 0.248 290 V C 2.783 178.787 176.094 -0.151 0.000 1.055 290 V CA 2.140 64.362 62.300 -0.130 0.000 1.049 290 V CB -0.803 30.978 31.823 -0.070 0.000 0.662 290 V HN 0.564 nan 8.190 nan 0.000 0.455 291 E N 0.156 120.243 120.200 -0.187 0.000 2.031 291 E HA -0.196 4.154 4.350 0.000 0.000 0.193 291 E C 2.383 178.937 176.600 -0.076 0.000 0.994 291 E CA 1.282 57.600 56.400 -0.136 0.000 0.800 291 E CB -0.372 29.274 29.700 -0.090 0.000 0.752 291 E HN 0.582 nan 8.360 nan 0.000 0.447 292 A N 1.124 123.905 122.820 -0.064 0.000 1.917 292 A HA -0.203 4.117 4.320 0.000 0.000 0.219 292 A C 2.524 180.089 177.584 -0.032 0.000 1.182 292 A CA 1.495 53.513 52.037 -0.032 0.000 0.633 292 A CB -0.910 18.043 19.000 -0.078 0.000 0.819 292 A HN 0.138 nan 8.150 nan 0.000 0.448 293 V N -0.014 119.855 119.914 -0.075 0.000 2.324 293 V HA -0.314 3.806 4.120 0.000 0.000 0.250 293 V C 2.751 178.819 176.094 -0.042 0.000 1.060 293 V CA 2.246 64.509 62.300 -0.063 0.000 1.042 293 V CB -0.713 31.067 31.823 -0.072 0.000 0.650 293 V HN 0.575 nan 8.190 nan 0.000 0.450 294 Q N -0.420 119.348 119.800 -0.054 0.000 2.172 294 Q HA -0.160 4.181 4.340 0.000 0.000 0.200 294 Q C 2.213 178.169 176.000 -0.073 0.000 0.964 294 Q CA 1.364 57.132 55.803 -0.058 0.000 0.855 294 Q CB -0.248 28.450 28.738 -0.067 0.000 0.918 294 Q HN 0.738 nan 8.270 nan 0.000 0.444 295 E N 0.256 120.413 120.200 -0.071 0.000 2.072 295 E HA -0.096 4.254 4.350 0.000 0.000 0.191 295 E C 2.072 178.569 176.600 -0.171 0.000 0.985 295 E CA 0.673 56.978 56.400 -0.157 0.000 0.801 295 E CB -0.064 29.584 29.700 -0.087 0.000 0.750 295 E HN 0.284 nan 8.360 nan 0.000 0.452 296 I N 0.922 121.518 120.570 0.044 0.000 2.226 296 I HA -0.248 3.922 4.170 0.000 0.000 0.245 296 I C 2.352 178.487 176.117 0.030 0.000 1.100 296 I CA 1.092 62.477 61.300 0.142 0.000 1.374 296 I CB -0.320 37.756 38.000 0.128 0.000 1.057 296 I HN 0.095 nan 8.210 nan 0.000 0.413 297 T N -0.079 114.460 114.554 -0.025 0.000 2.720 297 T HA -0.259 4.092 4.350 0.000 0.000 0.268 297 T C 1.806 176.453 174.700 -0.089 0.000 1.037 297 T CA 1.725 63.793 62.100 -0.053 0.000 1.144 297 T CB -0.252 68.600 68.868 -0.025 0.000 0.864 297 T HN 0.466 nan 8.240 nan 0.000 0.444 298 E N -0.304 119.839 120.200 -0.095 0.000 2.072 298 E HA -0.171 4.179 4.350 0.000 0.000 0.191 298 E C 2.052 178.578 176.600 -0.123 0.000 0.985 298 E CA 0.854 57.187 56.400 -0.111 0.000 0.801 298 E CB -0.241 29.376 29.700 -0.138 0.000 0.750 298 E HN 0.601 nan 8.360 nan 0.000 0.452 299 Y N 0.962 121.095 120.300 -0.278 0.000 2.181 299 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 299 Y C 2.074 177.851 175.900 -0.205 0.000 1.146 299 Y CA 1.625 59.579 58.100 -0.244 0.000 1.164 299 Y CB -0.678 37.650 38.460 -0.221 0.000 0.982 299 Y HN 0.143 nan 8.280 nan 0.000 0.515 300 A N 0.526 123.128 122.820 -0.362 0.000 1.940 300 A HA -0.238 4.082 4.320 0.000 0.000 0.219 300 A C 2.192 179.296 177.584 -0.800 0.000 1.176 300 A CA 2.030 53.606 52.037 -0.768 0.000 0.631 300 A CB -0.614 17.797 19.000 -0.981 0.000 0.814 300 A HN 0.551 nan 8.150 nan 0.000 0.446 301 K N 0.320 120.481 120.400 -0.398 0.000 2.362 301 K HA -0.085 4.235 4.320 0.000 0.000 0.200 301 K C 2.033 178.594 176.600 -0.066 0.000 1.046 301 K CA 1.308 57.539 56.287 -0.093 0.000 0.952 301 K CB -0.124 32.371 32.500 -0.009 0.000 0.753 301 K HN 0.686 nan 8.250 nan 0.000 0.466 302 S N 0.443 116.034 115.700 -0.182 0.000 2.501 302 S HA 0.076 4.546 4.470 0.000 0.000 0.220 302 S C 0.821 175.422 174.600 0.001 0.000 0.997 302 S CA -0.286 57.867 58.200 -0.078 0.000 0.919 302 S CB -0.250 62.850 63.200 -0.167 0.000 0.778 302 S HN 0.086 nan 8.310 nan 0.000 0.523 303 I N 3.510 123.981 120.570 -0.165 0.000 2.587 303 I HA 0.193 4.364 4.170 0.000 0.000 0.284 303 I C -2.424 173.736 176.117 0.071 0.000 1.134 303 I CA -2.118 59.148 61.300 -0.058 0.000 1.410 303 I CB 0.252 38.172 38.000 -0.133 0.000 1.392 303 I HN 0.005 nan 8.210 nan 0.000 0.545 304 P HA -0.036 nan 4.420 nan 0.000 0.258 304 P C 0.870 178.207 177.300 0.062 0.000 1.172 304 P CA 0.937 64.054 63.100 0.030 0.000 0.762 304 P CB 0.458 32.144 31.700 -0.024 0.000 0.764 305 G N 2.969 111.806 108.800 0.063 0.000 2.284 305 G HA2 -0.380 3.580 3.960 0.000 0.000 0.230 305 G HA3 -0.380 3.580 3.960 0.000 0.000 0.230 305 G C 0.918 175.866 174.900 0.081 0.000 1.021 305 G CA 0.166 45.300 45.100 0.057 0.000 0.619 305 G HN 0.477 nan 8.290 nan 0.000 0.510 306 F N 2.449 122.391 119.950 -0.013 0.000 2.065 306 F HA -0.144 4.383 4.527 0.000 0.000 0.298 306 F C 2.871 178.664 175.800 -0.011 0.000 1.112 306 F CA 3.723 61.716 58.000 -0.013 0.000 1.212 306 F CB -0.379 38.605 39.000 -0.026 0.000 0.975 306 F HN 0.514 nan 8.300 nan 0.000 0.476 307 V N -1.645 118.352 119.914 0.138 0.000 2.720 307 V HA -0.244 3.876 4.120 0.000 0.000 0.256 307 V C 1.441 177.499 176.094 -0.059 0.000 1.082 307 V CA 2.248 64.566 62.300 0.030 0.000 1.101 307 V CB -1.494 30.382 31.823 0.089 0.000 0.693 307 V HN 0.443 nan 8.190 nan 0.000 0.479 308 N N 0.347 119.016 118.700 -0.052 0.000 2.515 308 N HA 0.234 4.975 4.740 0.000 0.000 0.185 308 N C 0.442 175.897 175.510 -0.092 0.000 1.109 308 N CA 0.030 53.047 53.050 -0.055 0.000 0.903 308 N CB -0.127 38.343 38.487 -0.028 0.000 0.969 308 N HN 0.469 nan 8.380 nan 0.000 0.450 309 L N 0.479 121.602 121.223 -0.166 0.000 2.466 309 L HA 0.073 4.413 4.340 0.000 0.000 0.257 309 L C 0.845 177.617 176.870 -0.163 0.000 1.189 309 L CA -0.544 54.187 54.840 -0.181 0.000 0.813 309 L CB 0.338 42.224 42.059 -0.288 0.000 1.118 309 L HN 0.208 nan 8.230 nan 0.000 0.471 310 D N 0.710 121.037 120.400 -0.121 0.000 2.533 310 D HA -0.083 4.558 4.640 0.000 0.000 0.236 310 D C 0.905 177.138 176.300 -0.111 0.000 1.137 310 D CA -0.218 53.727 54.000 -0.091 0.000 0.867 310 D CB 1.085 41.846 40.800 -0.065 0.000 1.170 310 D HN 0.306 nan 8.370 nan 0.000 0.474 311 L N 5.101 126.275 121.223 -0.082 0.000 2.013 311 L HA -0.240 4.100 4.340 0.000 0.000 0.212 311 L C 2.259 179.095 176.870 -0.057 0.000 1.073 311 L CA 1.465 56.261 54.840 -0.073 0.000 0.753 311 L CB -0.705 41.329 42.059 -0.041 0.000 0.890 311 L HN 0.548 nan 8.230 nan 0.000 0.432 312 N N -0.455 118.222 118.700 -0.038 0.000 2.104 312 N HA -0.194 4.546 4.740 0.000 0.000 0.190 312 N C 1.396 176.897 175.510 -0.015 0.000 1.024 312 N CA 1.603 54.643 53.050 -0.016 0.000 0.853 312 N CB -0.303 38.179 38.487 -0.008 0.000 1.008 312 N HN 0.390 nan 8.380 nan 0.000 0.424 313 D N 1.170 121.544 120.400 -0.043 0.000 2.144 313 D HA -0.085 4.555 4.640 0.000 0.000 0.200 313 D C 2.034 178.295 176.300 -0.066 0.000 0.978 313 D CA 0.749 54.723 54.000 -0.043 0.000 0.833 313 D CB -0.156 40.602 40.800 -0.069 0.000 0.961 313 D HN 0.365 nan 8.370 nan 0.000 0.470 314 Q N 0.031 119.738 119.800 -0.155 0.000 2.050 314 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 314 Q C 2.321 178.356 176.000 0.057 0.000 0.980 314 Q CA 0.920 56.594 55.803 -0.214 0.000 0.840 314 Q CB -0.011 28.535 28.738 -0.320 0.000 0.898 314 Q HN 0.157 nan 8.270 nan 0.000 0.424 315 V N 0.509 120.446 119.914 0.038 0.000 2.407 315 V HA -0.257 3.863 4.120 0.000 0.000 0.248 315 V C 2.167 178.308 176.094 0.078 0.000 1.055 315 V CA 2.110 64.448 62.300 0.062 0.000 1.049 315 V CB -0.712 31.129 31.823 0.031 0.000 0.662 315 V HN 0.446 nan 8.190 nan 0.000 0.455 316 T N 0.353 114.962 114.554 0.092 0.000 2.737 316 T HA -0.103 4.247 4.350 0.000 0.000 0.265 316 T C 1.884 176.722 174.700 0.231 0.000 1.038 316 T CA 1.465 63.666 62.100 0.169 0.000 1.144 316 T CB -0.272 68.696 68.868 0.167 0.000 0.866 316 T HN 0.300 nan 8.240 nan 0.000 0.434 317 L N 0.261 121.597 121.223 0.188 0.000 2.042 317 L HA -0.096 4.244 4.340 0.000 0.000 0.210 317 L C 2.384 179.377 176.870 0.206 0.000 1.076 317 L CA 0.779 55.749 54.840 0.217 0.000 0.749 317 L CB -0.547 41.665 42.059 0.256 0.000 0.893 317 L HN 0.217 nan 8.230 nan 0.000 0.432 318 L N 0.090 121.429 121.223 0.193 0.000 2.027 318 L HA -0.191 4.149 4.340 0.000 0.000 0.206 318 L C 2.571 179.475 176.870 0.056 0.000 1.074 318 L CA 1.661 56.575 54.840 0.123 0.000 0.745 318 L CB -0.933 41.200 42.059 0.123 0.000 0.898 318 L HN 0.219 nan 8.230 nan 0.000 0.433 319 K N -1.203 119.203 120.400 0.010 0.000 2.074 319 K HA -0.237 4.084 4.320 0.000 0.000 0.209 319 K C 1.943 178.407 176.600 -0.227 0.000 1.048 319 K CA 1.922 58.124 56.287 -0.140 0.000 0.926 319 K CB -0.258 32.086 32.500 -0.261 0.000 0.713 319 K HN 0.306 nan 8.250 nan 0.000 0.444 320 Y N -1.149 119.178 120.300 0.045 0.000 2.500 320 Y HA 0.178 4.729 4.550 0.000 0.000 0.270 320 Y C 2.094 178.011 175.900 0.028 0.000 1.134 320 Y CA 0.386 58.503 58.100 0.027 0.000 1.293 320 Y CB 0.774 39.244 38.460 0.015 0.000 1.063 320 Y HN 0.221 nan 8.280 nan 0.000 0.534 321 G N -1.413 107.474 108.800 0.146 0.000 2.833 321 G HA2 -0.040 3.920 3.960 0.000 0.000 0.210 321 G HA3 -0.040 3.920 3.960 0.000 0.000 0.210 321 G C 1.544 176.460 174.900 0.027 0.000 1.139 321 G CA 0.262 45.411 45.100 0.082 0.000 0.771 321 G HN 0.181 nan 8.290 nan 0.000 0.535 322 V N 0.833 120.762 119.914 0.025 0.000 2.332 322 V HA -0.221 3.899 4.120 0.000 0.000 0.248 322 V C 2.525 178.531 176.094 -0.148 0.000 1.055 322 V CA 2.260 64.531 62.300 -0.048 0.000 1.038 322 V CB -0.511 31.284 31.823 -0.046 0.000 0.651 322 V HN 0.448 nan 8.190 nan 0.000 0.450 323 H N -0.008 118.947 119.070 -0.192 0.000 2.353 323 H HA -0.123 4.433 4.556 0.000 0.000 0.300 323 H C 2.350 177.461 175.328 -0.360 0.000 1.090 323 H CA 1.927 57.776 56.048 -0.330 0.000 1.327 323 H CB -0.046 29.621 29.762 -0.159 0.000 1.383 323 H HN 0.524 nan 8.280 nan 0.000 0.508 324 E N -0.202 119.971 120.200 -0.045 0.000 2.110 324 E HA -0.134 4.217 4.350 0.000 0.000 0.193 324 E C 1.797 178.304 176.600 -0.155 0.000 0.988 324 E CA 0.844 57.201 56.400 -0.072 0.000 0.804 324 E CB 0.104 29.774 29.700 -0.051 0.000 0.745 324 E HN 0.373 nan 8.360 nan 0.000 0.458 325 I N 0.887 121.355 120.570 -0.169 0.000 2.286 325 I HA -0.204 3.966 4.170 0.000 0.000 0.245 325 I C 2.345 178.317 176.117 -0.242 0.000 1.104 325 I CA 1.118 62.314 61.300 -0.172 0.000 1.397 325 I CB -0.757 37.170 38.000 -0.120 0.000 1.072 325 I HN 0.164 nan 8.210 nan 0.000 0.417 326 I N -0.023 120.324 120.570 -0.372 0.000 2.163 326 I HA -0.355 3.816 4.170 0.000 0.000 0.243 326 I C 2.533 178.392 176.117 -0.431 0.000 1.085 326 I CA 1.691 62.706 61.300 -0.476 0.000 1.347 326 I CB -0.411 37.159 38.000 -0.717 0.000 1.044 326 I HN 0.120 nan 8.210 nan 0.000 0.408 327 Y N 0.433 120.603 120.300 -0.217 0.000 2.314 327 Y HA -0.138 4.412 4.550 0.000 0.000 0.293 327 Y C 2.796 178.612 175.900 -0.140 0.000 1.129 327 Y CA 0.899 58.866 58.100 -0.223 0.000 1.201 327 Y CB -1.456 36.800 38.460 -0.341 0.000 0.999 327 Y HN 0.104 nan 8.280 nan 0.000 0.541 328 T N 0.124 114.650 114.554 -0.047 0.000 2.674 328 T HA -0.208 4.142 4.350 0.000 0.000 0.265 328 T C 1.990 176.688 174.700 -0.004 0.000 1.039 328 T CA 1.775 63.840 62.100 -0.059 0.000 1.150 328 T CB -0.347 68.507 68.868 -0.023 0.000 0.864 328 T HN 0.271 nan 8.240 nan 0.000 0.427 329 M N 0.433 120.001 119.600 -0.054 0.000 2.296 329 M HA 0.080 4.560 4.480 0.000 0.000 0.265 329 M C 2.297 178.578 176.300 -0.031 0.000 1.064 329 M CA 0.944 56.202 55.300 -0.070 0.000 1.109 329 M CB -0.426 32.026 32.600 -0.247 0.000 1.396 329 M HN 0.176 nan 8.290 nan 0.000 0.430 330 L N 0.310 121.516 121.223 -0.029 0.000 2.083 330 L HA -0.190 4.150 4.340 0.000 0.000 0.209 330 L C 2.663 179.553 176.870 0.034 0.000 1.083 330 L CA 1.408 56.243 54.840 -0.009 0.000 0.752 330 L CB -0.456 41.606 42.059 0.005 0.000 0.899 330 L HN 0.297 nan 8.230 nan 0.000 0.433 331 A N -1.101 121.773 122.820 0.091 0.000 1.978 331 A HA -0.223 4.098 4.320 0.000 0.000 0.220 331 A C 2.357 180.025 177.584 0.139 0.000 1.170 331 A CA 2.007 54.121 52.037 0.129 0.000 0.636 331 A CB -0.567 18.547 19.000 0.190 0.000 0.810 331 A HN 0.492 nan 8.150 nan 0.000 0.448 332 S N -0.450 115.332 115.700 0.136 0.000 2.399 332 S HA -0.041 4.429 4.470 0.000 0.000 0.231 332 S C 1.390 176.054 174.600 0.105 0.000 1.022 332 S CA 1.301 59.576 58.200 0.125 0.000 0.983 332 S CB -0.306 62.959 63.200 0.109 0.000 0.803 332 S HN 0.572 nan 8.310 nan 0.000 0.480 333 L N 0.148 121.426 121.223 0.090 0.000 2.628 333 L HA 0.318 4.658 4.340 0.000 0.000 0.229 333 L C 0.230 177.186 176.870 0.145 0.000 1.137 333 L CA 0.025 54.930 54.840 0.108 0.000 0.909 333 L CB -0.349 41.758 42.059 0.081 0.000 1.137 333 L HN 0.227 nan 8.230 nan 0.000 0.470 334 M N 0.423 120.105 119.600 0.136 0.000 2.724 334 M HA 0.412 4.892 4.480 0.000 0.000 0.310 334 M C -0.741 175.690 176.300 0.220 0.000 1.217 334 M CA -0.623 54.790 55.300 0.189 0.000 0.894 334 M CB 2.123 34.782 32.600 0.099 0.000 1.719 334 M HN 0.028 nan 8.290 nan 0.000 0.479 335 N N -0.501 118.374 118.700 0.292 0.000 2.902 335 N HA 0.377 5.117 4.740 0.000 0.000 0.268 335 N C -0.683 174.975 175.510 0.247 0.000 1.450 335 N CA -1.018 52.167 53.050 0.225 0.000 0.819 335 N CB 0.776 39.383 38.487 0.200 0.000 1.540 335 N HN 0.481 nan 8.380 nan 0.000 0.545 336 K N -0.877 119.615 120.400 0.153 0.000 2.281 336 K HA -0.060 4.261 4.320 0.000 0.000 0.203 336 K C -0.186 176.425 176.600 0.019 0.000 1.046 336 K CA 1.451 57.793 56.287 0.092 0.000 0.938 336 K CB -0.123 32.407 32.500 0.049 0.000 0.737 336 K HN 0.495 nan 8.250 nan 0.000 0.458 337 D N -0.614 119.840 120.400 0.091 0.000 2.392 337 D HA 0.097 4.737 4.640 0.000 0.000 0.206 337 D C 0.838 177.166 176.300 0.047 0.000 1.046 337 D CA 0.493 54.532 54.000 0.064 0.000 0.865 337 D CB 1.139 42.029 40.800 0.151 0.000 0.969 337 D HN 0.273 nan 8.370 nan 0.000 0.509 338 G N -0.084 108.812 108.800 0.159 0.000 2.322 338 G HA2 0.344 4.304 3.960 0.000 0.000 0.295 338 G HA3 0.344 4.304 3.960 0.000 0.000 0.295 338 G C -2.130 172.835 174.900 0.109 0.000 1.369 338 G CA -0.464 44.587 45.100 -0.082 0.000 0.821 338 G HN 0.016 nan 8.290 nan 0.000 0.536 339 V N 0.483 120.312 119.914 -0.142 0.000 2.656 339 V HA 0.726 4.846 4.120 0.000 0.000 0.307 339 V C 0.079 176.172 176.094 -0.002 0.000 1.051 339 V CA -0.905 61.410 62.300 0.025 0.000 0.893 339 V CB 1.382 33.206 31.823 0.002 0.000 0.999 339 V HN 0.790 nan 8.190 nan 0.000 0.426 340 L N 5.774 127.123 121.223 0.209 0.000 2.461 340 L HA 0.343 4.683 4.340 0.000 0.000 0.272 340 L C -0.284 176.669 176.870 0.138 0.000 1.197 340 L CA 0.356 55.351 54.840 0.259 0.000 0.836 340 L CB 0.947 43.146 42.059 0.232 0.000 1.105 340 L HN 0.558 nan 8.230 nan 0.000 0.477 341 I N 0.483 121.140 120.570 0.145 0.000 3.074 341 I HA 0.233 4.404 4.170 0.000 0.000 0.310 341 I C 0.083 176.269 176.117 0.115 0.000 1.153 341 I CA -0.229 61.133 61.300 0.103 0.000 0.993 341 I CB 2.070 40.113 38.000 0.073 0.000 1.237 341 I HN 0.604 nan 8.210 nan 0.000 0.443 342 S N 3.392 119.158 115.700 0.111 0.000 3.310 342 S HA -0.192 4.278 4.470 0.000 0.000 0.381 342 S C 0.785 175.452 174.600 0.112 0.000 0.908 342 S CA 1.404 59.680 58.200 0.126 0.000 1.333 342 S CB -1.080 62.196 63.200 0.126 0.000 0.931 342 S HN 0.980 nan 8.310 nan 0.000 0.570 343 E N 0.268 120.531 120.200 0.104 0.000 3.253 343 E HA -0.244 4.106 4.350 0.000 0.000 0.284 343 E C 1.102 177.755 176.600 0.088 0.000 0.958 343 E CA 2.598 59.051 56.400 0.088 0.000 0.917 343 E CB -1.515 28.233 29.700 0.080 0.000 1.466 343 E HN 2.251 nan 8.360 nan 0.000 0.455 344 G N -1.628 107.235 108.800 0.105 0.000 2.176 344 G HA2 -0.326 3.634 3.960 0.000 0.000 0.232 344 G HA3 -0.326 3.634 3.960 0.000 0.000 0.232 344 G C 0.678 175.651 174.900 0.122 0.000 0.986 344 G CA 0.346 45.515 45.100 0.115 0.000 0.643 344 G HN 0.267 nan 8.290 nan 0.000 0.522 345 Q N 0.279 120.150 119.800 0.119 0.000 2.435 345 Q HA 0.240 4.580 4.340 0.000 0.000 0.207 345 Q C 1.421 177.524 176.000 0.172 0.000 0.956 345 Q CA 1.240 57.117 55.803 0.123 0.000 0.917 345 Q CB 0.454 29.251 28.738 0.099 0.000 0.997 345 Q HN 0.822 nan 8.270 nan 0.000 0.497 346 G N -0.462 108.451 108.800 0.189 0.000 2.714 346 G HA2 0.560 4.520 3.960 0.000 0.000 0.292 346 G HA3 0.560 4.520 3.960 0.000 0.000 0.292 346 G C -1.801 173.279 174.900 0.299 0.000 1.308 346 G CA -0.503 44.743 45.100 0.244 0.000 0.964 346 G HN 0.063 nan 8.290 nan 0.000 0.484 347 F N 0.651 120.657 119.950 0.093 0.000 2.787 347 F HA 0.562 5.089 4.527 0.000 0.000 0.340 347 F C -0.579 175.266 175.800 0.075 0.000 1.232 347 F CA -0.945 57.103 58.000 0.079 0.000 1.051 347 F CB 1.956 40.990 39.000 0.056 0.000 1.330 347 F HN 0.413 nan 8.300 nan 0.000 0.522 348 M N 6.574 125.980 119.600 -0.323 0.000 2.129 348 M HA 0.321 4.801 4.480 0.000 0.000 0.348 348 M C -0.010 176.087 176.300 -0.339 0.000 1.116 348 M CA -0.479 54.708 55.300 -0.188 0.000 1.022 348 M CB 1.139 33.748 32.600 0.016 0.000 1.599 348 M HN 0.779 nan 8.290 nan 0.000 0.449 349 T N 1.254 115.706 114.554 -0.169 0.000 2.903 349 T HA 0.125 4.476 4.350 0.000 0.000 0.314 349 T C 0.955 175.622 174.700 -0.056 0.000 1.078 349 T CA -0.268 61.762 62.100 -0.116 0.000 1.114 349 T CB 0.935 69.852 68.868 0.081 0.000 0.987 349 T HN 0.929 nan 8.240 nan 0.000 0.548 350 R N 0.541 120.913 120.500 -0.214 0.000 2.092 350 R HA -0.114 4.226 4.340 0.000 0.000 0.231 350 R C 2.321 178.498 176.300 -0.205 0.000 1.119 350 R CA 1.271 57.087 56.100 -0.472 0.000 0.970 350 R CB -0.221 29.587 30.300 -0.820 0.000 0.864 350 R HN 0.874 nan 8.270 nan 0.000 0.440 351 E N 0.358 120.512 120.200 -0.076 0.000 2.028 351 E HA -0.226 4.124 4.350 0.000 0.000 0.191 351 E C 1.688 178.327 176.600 0.065 0.000 0.988 351 E CA 1.299 57.699 56.400 -0.001 0.000 0.799 351 E CB -0.431 29.295 29.700 0.043 0.000 0.755 351 E HN 0.332 nan 8.360 nan 0.000 0.447 352 F N 1.525 121.473 119.950 -0.003 0.000 2.120 352 F HA -0.183 4.344 4.527 0.000 0.000 0.300 352 F C 2.251 178.066 175.800 0.026 0.000 1.095 352 F CA 1.341 59.350 58.000 0.015 0.000 1.249 352 F CB -0.391 38.614 39.000 0.009 0.000 0.995 352 F HN 0.010 nan 8.300 nan 0.000 0.480 353 L N 0.094 121.276 121.223 -0.069 0.000 2.056 353 L HA -0.205 4.135 4.340 0.000 0.000 0.207 353 L C 2.452 179.278 176.870 -0.072 0.000 1.078 353 L CA 1.721 56.507 54.840 -0.091 0.000 0.749 353 L CB -0.629 41.521 42.059 0.151 0.000 0.901 353 L HN 0.067 nan 8.230 nan 0.000 0.433 354 K N -0.145 120.230 120.400 -0.042 0.000 2.504 354 K HA -0.083 4.238 4.320 0.000 0.000 0.195 354 K C 1.865 178.437 176.600 -0.046 0.000 1.036 354 K CA 1.007 57.281 56.287 -0.022 0.000 0.984 354 K CB 0.157 32.640 32.500 -0.028 0.000 0.788 354 K HN 0.308 nan 8.250 nan 0.000 0.488 355 S N -0.317 115.323 115.700 -0.100 0.000 2.556 355 S HA 0.152 4.622 4.470 0.000 0.000 0.216 355 S C 0.772 175.298 174.600 -0.125 0.000 0.970 355 S CA -0.564 57.583 58.200 -0.089 0.000 0.912 355 S CB -0.210 62.953 63.200 -0.062 0.000 0.790 355 S HN 0.102 nan 8.310 nan 0.000 0.504 356 L N 1.598 122.716 121.223 -0.175 0.000 2.461 356 L HA 0.251 4.591 4.340 0.000 0.000 0.259 356 L C 1.395 178.258 176.870 -0.012 0.000 1.248 356 L CA -0.685 54.070 54.840 -0.141 0.000 0.823 356 L CB 0.099 42.079 42.059 -0.131 0.000 1.111 356 L HN 0.259 nan 8.230 nan 0.000 0.516 357 R N 0.083 120.613 120.500 0.050 0.000 2.705 357 R HA -0.159 4.181 4.340 0.000 0.000 0.264 357 R C 1.006 177.354 176.300 0.082 0.000 0.988 357 R CA 0.019 56.185 56.100 0.109 0.000 1.103 357 R CB 0.422 30.873 30.300 0.252 0.000 0.950 357 R HN 0.437 nan 8.270 nan 0.000 0.427 358 K N 3.187 123.601 120.400 0.024 0.000 2.034 358 K HA -0.176 4.144 4.320 0.000 0.000 0.214 358 K C -0.865 175.680 176.600 -0.092 0.000 1.051 358 K CA 2.297 58.567 56.287 -0.028 0.000 0.931 358 K CB -0.956 31.521 32.500 -0.039 0.000 0.715 358 K HN 0.568 nan 8.250 nan 0.000 0.446 359 P HA -0.063 nan 4.420 nan 0.000 0.221 359 P C 0.648 177.606 177.300 -0.570 0.000 1.150 359 P CA 1.057 63.885 63.100 -0.453 0.000 0.800 359 P CB 0.113 31.392 31.700 -0.702 0.000 0.787 360 F N -1.556 118.310 119.950 -0.139 0.000 2.746 360 F HA 0.286 4.814 4.527 0.000 0.000 0.297 360 F C 2.234 178.029 175.800 -0.008 0.000 1.113 360 F CA 0.357 58.281 58.000 -0.127 0.000 1.367 360 F CB -1.002 37.898 39.000 -0.167 0.000 1.111 360 F HN -0.113 nan 8.300 nan 0.000 0.590 361 G N -0.081 108.784 108.800 0.109 0.000 2.848 361 G HA2 -0.106 3.854 3.960 0.000 0.000 0.208 361 G HA3 -0.106 3.854 3.960 0.000 0.000 0.208 361 G C 0.610 175.559 174.900 0.081 0.000 1.152 361 G CA 0.694 45.840 45.100 0.076 0.000 0.789 361 G HN 0.396 nan 8.290 nan 0.000 0.531 362 D N -1.312 119.141 120.400 0.089 0.000 2.513 362 D HA 0.093 4.733 4.640 0.000 0.000 0.222 362 D C 1.223 177.608 176.300 0.141 0.000 1.210 362 D CA -0.821 53.227 54.000 0.079 0.000 0.825 362 D CB -0.446 40.365 40.800 0.018 0.000 1.037 362 D HN 0.125 nan 8.370 nan 0.000 0.506 363 F N 1.302 121.268 119.950 0.027 0.000 2.128 363 F HA 0.115 4.642 4.527 0.000 0.000 0.295 363 F C 1.753 177.612 175.800 0.099 0.000 1.100 363 F CA 1.200 59.236 58.000 0.060 0.000 1.260 363 F CB 0.116 39.193 39.000 0.127 0.000 1.009 363 F HN -0.158 nan 8.300 nan 0.000 0.476 364 M N -0.425 119.206 119.600 0.051 0.000 2.501 364 M HA 0.016 4.496 4.480 0.000 0.000 0.261 364 M C 1.902 178.277 176.300 0.124 0.000 1.129 364 M CA 0.531 55.794 55.300 -0.061 0.000 1.126 364 M CB -0.881 31.783 32.600 0.107 0.000 1.359 364 M HN 0.057 nan 8.290 nan 0.000 0.471 365 E N 1.047 121.382 120.200 0.225 0.000 2.065 365 E HA -0.177 4.173 4.350 0.000 0.000 0.201 365 E C -0.673 176.024 176.600 0.161 0.000 1.016 365 E CA 1.791 58.342 56.400 0.252 0.000 0.818 365 E CB -1.499 28.277 29.700 0.127 0.000 0.749 365 E HN 0.321 nan 8.360 nan 0.000 0.453 366 P HA -0.154 nan 4.420 nan 0.000 0.218 366 P C 1.033 178.319 177.300 -0.023 0.000 1.148 366 P CA 1.411 64.511 63.100 -0.000 0.000 0.822 366 P CB -0.006 31.656 31.700 -0.063 0.000 0.784 367 K N -0.783 119.536 120.400 -0.135 0.000 2.097 367 K HA -0.057 4.263 4.320 0.000 0.000 0.205 367 K C 2.164 178.734 176.600 -0.050 0.000 1.050 367 K CA 0.998 57.173 56.287 -0.187 0.000 0.938 367 K CB -1.223 31.049 32.500 -0.381 0.000 0.718 367 K HN 0.189 nan 8.250 nan 0.000 0.442 368 F N 2.391 122.355 119.950 0.024 0.000 2.134 368 F HA -0.105 4.422 4.527 0.000 0.000 0.299 368 F C 2.356 178.188 175.800 0.055 0.000 1.097 368 F CA 1.266 59.291 58.000 0.042 0.000 1.264 368 F CB -0.357 38.656 39.000 0.021 0.000 1.001 368 F HN 0.136 nan 8.300 nan 0.000 0.479 369 E N -0.665 119.680 120.200 0.241 0.000 2.051 369 E HA -0.249 4.102 4.350 0.000 0.000 0.192 369 E C 2.102 178.795 176.600 0.155 0.000 0.991 369 E CA 1.470 57.967 56.400 0.162 0.000 0.799 369 E CB -0.520 29.255 29.700 0.124 0.000 0.748 369 E HN 0.398 nan 8.360 nan 0.000 0.449 370 F N 1.879 121.847 119.950 0.030 0.000 2.075 370 F HA -0.208 4.319 4.527 0.000 0.000 0.297 370 F C 2.278 178.129 175.800 0.084 0.000 1.113 370 F CA 1.539 59.555 58.000 0.026 0.000 1.218 370 F CB -0.619 38.353 39.000 -0.047 0.000 0.984 370 F HN -0.051 nan 8.300 nan 0.000 0.472 371 A N 0.398 123.212 122.820 -0.011 0.000 1.884 371 A HA -0.234 4.087 4.320 0.000 0.000 0.219 371 A C 2.356 179.915 177.584 -0.042 0.000 1.197 371 A CA 2.695 54.702 52.037 -0.050 0.000 0.637 371 A CB -1.588 17.460 19.000 0.080 0.000 0.827 371 A HN 0.338 nan 8.150 nan 0.000 0.450 372 V N 0.073 120.004 119.914 0.027 0.000 2.282 372 V HA -0.344 3.776 4.120 0.000 0.000 0.249 372 V C 2.511 178.581 176.094 -0.041 0.000 1.057 372 V CA 2.618 64.931 62.300 0.021 0.000 1.032 372 V CB -0.725 31.129 31.823 0.053 0.000 0.645 372 V HN 0.600 nan 8.190 nan 0.000 0.447 373 K N -1.148 119.208 120.400 -0.074 0.000 2.103 373 K HA -0.119 4.202 4.320 0.000 0.000 0.204 373 K C 2.096 178.603 176.600 -0.155 0.000 1.052 373 K CA 1.508 57.738 56.287 -0.095 0.000 0.945 373 K CB -0.300 32.164 32.500 -0.060 0.000 0.722 373 K HN 0.417 nan 8.250 nan 0.000 0.443 374 F N 2.865 122.529 119.950 -0.476 0.000 2.146 374 F HA -0.134 4.394 4.527 0.000 0.000 0.298 374 F C 1.651 177.282 175.800 -0.282 0.000 1.096 374 F CA 1.338 59.038 58.000 -0.499 0.000 1.275 374 F CB -0.175 38.297 39.000 -0.879 0.000 1.008 374 F HN 0.001 nan 8.300 nan 0.000 0.480 375 N N 0.675 119.279 118.700 -0.161 0.000 2.443 375 N HA -0.094 4.646 4.740 0.000 0.000 0.184 375 N C 1.817 177.213 175.510 -0.190 0.000 1.037 375 N CA 1.013 53.966 53.050 -0.162 0.000 0.896 375 N CB -0.587 37.884 38.487 -0.026 0.000 0.959 375 N HN 0.394 nan 8.380 nan 0.000 0.442 376 A N 0.377 123.088 122.820 -0.182 0.000 2.121 376 A HA 0.012 4.333 4.320 0.000 0.000 0.218 376 A C 2.053 179.514 177.584 -0.205 0.000 1.154 376 A CA 0.530 52.476 52.037 -0.151 0.000 0.679 376 A CB -0.414 18.517 19.000 -0.115 0.000 0.795 376 A HN 0.231 nan 8.150 nan 0.000 0.458 377 L N -0.916 120.115 121.223 -0.321 0.000 2.478 377 L HA -0.007 4.333 4.340 0.000 0.000 0.223 377 L C 0.211 176.870 176.870 -0.352 0.000 1.140 377 L CA 0.350 54.968 54.840 -0.370 0.000 0.842 377 L CB -0.527 41.215 42.059 -0.529 0.000 0.953 377 L HN 0.473 nan 8.230 nan 0.000 0.452 378 E N 0.368 120.404 120.200 -0.274 0.000 2.328 378 E HA -0.227 4.123 4.350 0.000 0.000 0.233 378 E C -0.364 176.151 176.600 -0.142 0.000 1.219 378 E CA -0.058 56.243 56.400 -0.166 0.000 0.717 378 E CB -1.209 28.438 29.700 -0.090 0.000 1.210 378 E HN 0.151 nan 8.360 nan 0.000 0.381 379 L N 1.432 122.515 121.223 -0.233 0.000 2.452 379 L HA 0.186 4.527 4.340 0.000 0.000 0.267 379 L C 0.870 177.733 176.870 -0.011 0.000 1.188 379 L CA 0.408 55.166 54.840 -0.137 0.000 0.821 379 L CB 0.541 42.447 42.059 -0.255 0.000 1.102 379 L HN 0.185 nan 8.230 nan 0.000 0.470 380 D N -0.854 119.575 120.400 0.049 0.000 2.449 380 D HA 0.222 4.862 4.640 0.000 0.000 0.250 380 D C 0.392 176.699 176.300 0.012 0.000 1.050 380 D CA -0.573 53.445 54.000 0.030 0.000 1.024 380 D CB 0.576 41.380 40.800 0.006 0.000 1.218 380 D HN 0.407 nan 8.370 nan 0.000 0.566 381 D N -0.162 120.256 120.400 0.030 0.000 2.133 381 D HA -0.242 4.398 4.640 0.000 0.000 0.192 381 D C 1.983 178.186 176.300 -0.162 0.000 1.001 381 D CA 2.488 56.456 54.000 -0.054 0.000 0.844 381 D CB -0.349 40.550 40.800 0.164 0.000 0.944 381 D HN 0.547 nan 8.370 nan 0.000 0.447 382 S N 1.087 116.739 115.700 -0.080 0.000 2.387 382 S HA -0.195 4.275 4.470 0.000 0.000 0.230 382 S C 1.509 176.078 174.600 -0.052 0.000 1.035 382 S CA 1.325 59.443 58.200 -0.135 0.000 1.014 382 S CB -0.206 62.768 63.200 -0.377 0.000 0.836 382 S HN 0.131 nan 8.310 nan 0.000 0.466 383 D N 1.968 122.355 120.400 -0.022 0.000 2.103 383 D HA 0.052 4.692 4.640 0.000 0.000 0.199 383 D C 2.108 178.462 176.300 0.091 0.000 0.978 383 D CA 1.026 55.057 54.000 0.053 0.000 0.829 383 D CB -0.491 40.355 40.800 0.077 0.000 0.981 383 D HN 0.379 nan 8.370 nan 0.000 0.464 384 L N 1.070 122.323 121.223 0.049 0.000 2.079 384 L HA -0.162 4.178 4.340 0.000 0.000 0.210 384 L C 2.614 179.542 176.870 0.097 0.000 1.081 384 L CA 0.996 55.923 54.840 0.144 0.000 0.752 384 L CB -0.464 41.669 42.059 0.123 0.000 0.896 384 L HN -0.029 nan 8.230 nan 0.000 0.433 385 A N 0.520 123.238 122.820 -0.170 0.000 1.908 385 A HA -0.211 4.109 4.320 0.000 0.000 0.218 385 A C 2.190 179.935 177.584 0.267 0.000 1.181 385 A CA 1.821 53.836 52.037 -0.036 0.000 0.627 385 A CB -0.665 18.284 19.000 -0.085 0.000 0.818 385 A HN 0.409 nan 8.150 nan 0.000 0.445 386 I N -2.242 118.466 120.570 0.230 0.000 2.353 386 I HA -0.143 4.027 4.170 0.000 0.000 0.248 386 I C 2.327 178.634 176.117 0.318 0.000 1.119 386 I CA 1.094 62.554 61.300 0.266 0.000 1.417 386 I CB -0.380 37.752 38.000 0.220 0.000 1.078 386 I HN 0.384 nan 8.210 nan 0.000 0.421 387 F N 2.126 122.180 119.950 0.172 0.000 2.102 387 F HA -0.196 4.331 4.527 0.000 0.000 0.298 387 F C 2.261 178.169 175.800 0.180 0.000 1.105 387 F CA 1.525 59.632 58.000 0.179 0.000 1.239 387 F CB -0.402 38.713 39.000 0.192 0.000 0.991 387 F HN -0.104 nan 8.300 nan 0.000 0.474 388 I N 0.101 120.738 120.570 0.112 0.000 2.264 388 I HA -0.315 3.855 4.170 0.000 0.000 0.248 388 I C 2.599 178.777 176.117 0.102 0.000 1.111 388 I CA 1.210 62.521 61.300 0.018 0.000 1.382 388 I CB -0.808 37.279 38.000 0.145 0.000 1.060 388 I HN 0.237 nan 8.210 nan 0.000 0.418 389 A N 0.117 123.076 122.820 0.231 0.000 1.930 389 A HA -0.115 4.205 4.320 0.000 0.000 0.217 389 A C 2.421 180.058 177.584 0.088 0.000 1.175 389 A CA 1.344 53.486 52.037 0.175 0.000 0.627 389 A CB -0.795 18.318 19.000 0.187 0.000 0.815 389 A HN 0.225 nan 8.150 nan 0.000 0.443 390 V N 0.395 120.352 119.914 0.072 0.000 2.295 390 V HA -0.279 3.842 4.120 0.000 0.000 0.246 390 V C 2.421 178.502 176.094 -0.022 0.000 1.049 390 V CA 2.044 64.376 62.300 0.054 0.000 1.024 390 V CB -0.645 31.241 31.823 0.104 0.000 0.648 390 V HN 0.582 nan 8.190 nan 0.000 0.447 391 I N -0.408 120.070 120.570 -0.153 0.000 2.208 391 I HA -0.293 3.877 4.170 0.000 0.000 0.245 391 I C 2.273 178.369 176.117 -0.035 0.000 1.097 391 I CA 1.881 63.085 61.300 -0.160 0.000 1.363 391 I CB -0.326 37.495 38.000 -0.298 0.000 1.051 391 I HN 0.271 nan 8.210 nan 0.000 0.413 392 I N 0.187 120.760 120.570 0.005 0.000 2.202 392 I HA -0.233 3.938 4.170 0.000 0.000 0.242 392 I C 1.226 177.414 176.117 0.118 0.000 1.091 392 I CA 0.923 62.261 61.300 0.063 0.000 1.368 392 I CB -0.120 37.901 38.000 0.035 0.000 1.058 392 I HN 0.146 nan 8.210 nan 0.000 0.410 393 L N 1.213 122.502 121.223 0.110 0.000 2.873 393 L HA 0.136 4.476 4.340 0.000 0.000 0.236 393 L C 1.594 178.512 176.870 0.079 0.000 1.375 393 L CA 0.468 55.382 54.840 0.123 0.000 1.239 393 L CB -0.959 41.175 42.059 0.126 0.000 1.603 393 L HN 0.159 nan 8.230 nan 0.000 0.430 394 S N 1.097 116.836 115.700 0.065 0.000 2.436 394 S HA 0.036 4.506 4.470 0.000 0.000 0.215 394 S C 1.667 176.287 174.600 0.033 0.000 1.047 394 S CA 1.723 59.947 58.200 0.039 0.000 1.086 394 S CB 0.119 63.335 63.200 0.026 0.000 1.072 394 S HN 0.738 nan 8.310 nan 0.000 0.411 395 G N 0.759 109.572 108.800 0.022 0.000 2.545 395 G HA2 -0.175 3.785 3.960 0.000 0.000 0.195 395 G HA3 -0.175 3.785 3.960 0.000 0.000 0.195 395 G C 0.324 175.218 174.900 -0.010 0.000 1.009 395 G CA 0.614 45.720 45.100 0.011 0.000 0.703 395 G HN 0.592 nan 8.290 nan 0.000 0.479 396 D N 0.763 121.150 120.400 -0.022 0.000 2.368 396 D HA 0.205 4.845 4.640 0.000 0.000 0.218 396 D C 0.866 177.109 176.300 -0.095 0.000 1.112 396 D CA -0.364 53.608 54.000 -0.047 0.000 0.834 396 D CB -0.030 40.747 40.800 -0.039 0.000 0.953 396 D HN 0.236 nan 8.370 nan 0.000 0.505 397 R N 2.094 122.532 120.500 -0.103 0.000 2.590 397 R HA 0.270 4.610 4.340 0.000 0.000 0.274 397 R C -2.067 174.085 176.300 -0.247 0.000 1.061 397 R CA -1.565 54.398 56.100 -0.228 0.000 1.081 397 R CB -0.602 29.623 30.300 -0.125 0.000 0.984 397 R HN 0.227 nan 8.270 nan 0.000 0.448 398 P HA 0.075 nan 4.420 nan 0.000 0.275 398 P C 0.481 177.713 177.300 -0.114 0.000 1.228 398 P CA 0.146 63.100 63.100 -0.243 0.000 0.786 398 P CB 0.750 32.283 31.700 -0.279 0.000 0.927 399 G N 1.421 110.195 108.800 -0.043 0.000 2.176 399 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 399 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 399 G C 0.134 175.040 174.900 0.010 0.000 0.979 399 G CA -0.160 44.945 45.100 0.008 0.000 0.641 399 G HN 0.479 nan 8.290 nan 0.000 0.530 400 L N 0.405 121.624 121.223 -0.005 0.000 2.485 400 L HA 0.257 4.597 4.340 0.000 0.000 0.275 400 L C 2.044 178.910 176.870 -0.007 0.000 1.207 400 L CA -0.205 54.634 54.840 -0.002 0.000 0.855 400 L CB 0.595 42.648 42.059 -0.009 0.000 1.114 400 L HN 0.129 nan 8.230 nan 0.000 0.485 401 L N 1.813 123.031 121.223 -0.009 0.000 2.221 401 L HA 0.096 4.437 4.340 0.000 0.000 0.202 401 L C 0.764 177.625 176.870 -0.014 0.000 1.074 401 L CA 0.565 55.398 54.840 -0.011 0.000 0.795 401 L CB -0.032 42.019 42.059 -0.013 0.000 0.960 401 L HN 0.618 nan 8.230 nan 0.000 0.458 402 N N -0.410 118.279 118.700 -0.018 0.000 2.746 402 N HA 0.153 4.893 4.740 0.000 0.000 0.250 402 N C 0.390 175.890 175.510 -0.016 0.000 1.146 402 N CA -0.068 52.971 53.050 -0.018 0.000 0.828 402 N CB 1.413 39.886 38.487 -0.023 0.000 1.158 402 N HN -0.215 nan 8.380 nan 0.000 0.519 403 V N 2.669 122.577 119.914 -0.010 0.000 2.626 403 V HA -0.175 3.945 4.120 0.000 0.000 0.252 403 V C 2.432 178.526 176.094 -0.000 0.000 1.067 403 V CA 1.456 63.753 62.300 -0.005 0.000 1.081 403 V CB -0.383 31.437 31.823 -0.005 0.000 0.686 403 V HN 0.596 nan 8.190 nan 0.000 0.468 404 K N 0.974 121.374 120.400 -0.001 0.000 2.001 404 K HA -0.183 4.138 4.320 0.000 0.000 0.214 404 K C -0.022 176.581 176.600 0.005 0.000 1.050 404 K CA 2.153 58.441 56.287 0.003 0.000 0.934 404 K CB -1.157 31.343 32.500 0.001 0.000 0.718 404 K HN 0.437 nan 8.250 nan 0.000 0.443 405 P HA -0.154 nan 4.420 nan 0.000 0.218 405 P C 1.460 178.766 177.300 0.010 0.000 1.149 405 P CA 1.399 64.499 63.100 0.000 0.000 0.817 405 P CB -0.066 31.625 31.700 -0.014 0.000 0.785 406 I N 0.501 121.076 120.570 0.008 0.000 2.142 406 I HA -0.204 3.966 4.170 0.000 0.000 0.240 406 I C 2.574 178.715 176.117 0.040 0.000 1.078 406 I CA 1.555 62.871 61.300 0.026 0.000 1.343 406 I CB -0.725 37.288 38.000 0.021 0.000 1.046 406 I HN -0.055 nan 8.210 nan 0.000 0.405 407 E N 0.589 120.807 120.200 0.031 0.000 2.150 407 E HA -0.206 4.144 4.350 0.000 0.000 0.193 407 E C 1.589 178.214 176.600 0.042 0.000 0.985 407 E CA 1.022 57.444 56.400 0.037 0.000 0.814 407 E CB -0.128 29.590 29.700 0.029 0.000 0.752 407 E HN 0.488 nan 8.360 nan 0.000 0.466 408 D N 0.867 121.288 120.400 0.034 0.000 2.144 408 D HA -0.113 4.527 4.640 0.000 0.000 0.199 408 D C 2.017 178.343 176.300 0.044 0.000 0.984 408 D CA 0.850 54.870 54.000 0.034 0.000 0.834 408 D CB -0.063 40.752 40.800 0.024 0.000 0.955 408 D HN 0.221 nan 8.370 nan 0.000 0.465 409 I N 0.552 121.151 120.570 0.049 0.000 2.286 409 I HA -0.213 3.957 4.170 0.000 0.000 0.245 409 I C 2.620 178.783 176.117 0.076 0.000 1.104 409 I CA 0.737 62.075 61.300 0.062 0.000 1.397 409 I CB -0.259 37.785 38.000 0.073 0.000 1.072 409 I HN -0.034 nan 8.210 nan 0.000 0.417 410 Q N 0.883 120.731 119.800 0.079 0.000 2.096 410 Q HA -0.309 4.031 4.340 0.000 0.000 0.204 410 Q C 1.757 177.816 176.000 0.099 0.000 0.982 410 Q CA 2.372 58.230 55.803 0.091 0.000 0.850 410 Q CB -0.073 28.714 28.738 0.082 0.000 0.901 410 Q HN 0.474 nan 8.270 nan 0.000 0.422 411 D N -0.189 120.260 120.400 0.083 0.000 2.104 411 D HA -0.213 4.427 4.640 0.000 0.000 0.194 411 D C 1.632 177.981 176.300 0.083 0.000 0.994 411 D CA 1.701 55.751 54.000 0.084 0.000 0.830 411 D CB -0.233 40.605 40.800 0.063 0.000 0.959 411 D HN 0.331 nan 8.370 nan 0.000 0.452 412 N N -0.961 117.782 118.700 0.070 0.000 2.188 412 N HA -0.118 4.622 4.740 0.000 0.000 0.184 412 N C 1.963 177.521 175.510 0.080 0.000 1.018 412 N CA 0.501 53.588 53.050 0.063 0.000 0.858 412 N CB -0.014 38.505 38.487 0.052 0.000 0.989 412 N HN 0.217 nan 8.380 nan 0.000 0.426 413 L N 0.720 122.003 121.223 0.101 0.000 2.056 413 L HA -0.144 4.196 4.340 0.000 0.000 0.207 413 L C 2.288 179.254 176.870 0.160 0.000 1.078 413 L CA 0.757 55.674 54.840 0.127 0.000 0.749 413 L CB -0.358 41.782 42.059 0.134 0.000 0.901 413 L HN 0.246 nan 8.230 nan 0.000 0.433 414 L N -0.647 120.686 121.223 0.182 0.000 2.046 414 L HA -0.247 4.093 4.340 0.000 0.000 0.208 414 L C 2.720 179.684 176.870 0.157 0.000 1.077 414 L CA 1.255 56.263 54.840 0.279 0.000 0.747 414 L CB -0.418 41.831 42.059 0.316 0.000 0.896 414 L HN 0.350 nan 8.230 nan 0.000 0.432 415 Q N -0.159 119.688 119.800 0.078 0.000 2.084 415 Q HA -0.227 4.114 4.340 0.000 0.000 0.202 415 Q C 2.244 178.224 176.000 -0.033 0.000 0.978 415 Q CA 1.791 57.586 55.803 -0.013 0.000 0.844 415 Q CB -0.068 28.677 28.738 0.011 0.000 0.898 415 Q HN 0.525 nan 8.270 nan 0.000 0.426 416 A N 0.343 123.180 122.820 0.029 0.000 1.968 416 A HA -0.127 4.193 4.320 0.000 0.000 0.217 416 A C 1.918 179.526 177.584 0.039 0.000 1.169 416 A CA 1.053 53.111 52.037 0.035 0.000 0.638 416 A CB -0.553 18.491 19.000 0.073 0.000 0.812 416 A HN 0.482 nan 8.150 nan 0.000 0.446 417 L N 0.226 121.503 121.223 0.089 0.000 2.093 417 L HA -0.100 4.241 4.340 0.000 0.000 0.208 417 L C 2.218 179.098 176.870 0.017 0.000 1.085 417 L CA 2.611 57.541 54.840 0.149 0.000 0.755 417 L CB -0.570 41.697 42.059 0.346 0.000 0.904 417 L HN 0.610 nan 8.230 nan 0.000 0.435 418 E N -0.760 119.264 120.200 -0.292 0.000 2.077 418 E HA -0.264 4.086 4.350 0.000 0.000 0.193 418 E C 2.176 178.614 176.600 -0.271 0.000 0.989 418 E CA 1.497 57.506 56.400 -0.652 0.000 0.800 418 E CB -0.261 28.771 29.700 -1.113 0.000 0.746 418 E HN 0.440 nan 8.360 nan 0.000 0.452 419 L N 1.217 122.337 121.223 -0.171 0.000 2.093 419 L HA -0.162 4.178 4.340 0.000 0.000 0.208 419 L C 2.466 179.305 176.870 -0.051 0.000 1.085 419 L CA 1.956 56.739 54.840 -0.094 0.000 0.755 419 L CB -0.616 41.404 42.059 -0.066 0.000 0.904 419 L HN 0.187 nan 8.230 nan 0.000 0.435 420 Q N -0.298 119.486 119.800 -0.026 0.000 2.084 420 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 420 Q C 2.054 178.066 176.000 0.020 0.000 0.978 420 Q CA 2.203 58.005 55.803 -0.002 0.000 0.844 420 Q CB -0.518 28.238 28.738 0.030 0.000 0.898 420 Q HN 0.615 nan 8.270 nan 0.000 0.426 421 L N -0.147 121.111 121.223 0.058 0.000 2.093 421 L HA -0.130 4.210 4.340 0.000 0.000 0.208 421 L C 2.397 179.325 176.870 0.096 0.000 1.085 421 L CA 1.410 56.336 54.840 0.142 0.000 0.755 421 L CB -0.403 41.737 42.059 0.136 0.000 0.904 421 L HN 0.192 nan 8.230 nan 0.000 0.435 422 K N 0.117 120.526 120.400 0.016 0.000 2.148 422 K HA -0.088 4.233 4.320 0.000 0.000 0.204 422 K C 2.039 178.633 176.600 -0.011 0.000 1.050 422 K CA 1.028 57.316 56.287 0.001 0.000 0.942 422 K CB -0.009 32.470 32.500 -0.034 0.000 0.724 422 K HN 0.284 nan 8.250 nan 0.000 0.446 423 L N 0.270 121.475 121.223 -0.030 0.000 2.249 423 L HA -0.043 4.297 4.340 0.000 0.000 0.207 423 L C 1.959 178.773 176.870 -0.094 0.000 1.090 423 L CA 0.577 55.386 54.840 -0.053 0.000 0.802 423 L CB -0.161 41.866 42.059 -0.054 0.000 0.947 423 L HN 0.142 nan 8.230 nan 0.000 0.453 424 N N -0.993 117.626 118.700 -0.135 0.000 2.415 424 N HA -0.067 4.673 4.740 0.000 0.000 0.176 424 N C 0.345 175.533 175.510 -0.536 0.000 1.042 424 N CA 0.730 53.584 53.050 -0.327 0.000 0.902 424 N CB 0.392 38.652 38.487 -0.378 0.000 0.986 424 N HN 0.232 nan 8.380 nan 0.000 0.447 425 H N -0.640 118.404 119.070 -0.043 0.000 2.439 425 H HA 0.229 4.785 4.556 0.000 0.000 0.228 425 H C -1.833 173.475 175.328 -0.033 0.000 1.423 425 H CA -1.155 54.868 56.048 -0.041 0.000 1.386 425 H CB 1.398 31.133 29.762 -0.045 0.000 1.641 425 H HN 0.253 nan 8.280 nan 0.000 0.508 426 P HA -0.149 nan 4.420 nan 0.000 0.218 426 P C 0.917 178.231 177.300 0.023 0.000 1.148 426 P CA 1.192 64.302 63.100 0.017 0.000 0.822 426 P CB 0.633 32.328 31.700 -0.008 0.000 0.784 427 E N -0.369 119.849 120.200 0.029 0.000 2.479 427 E HA 0.052 4.402 4.350 0.000 0.000 0.193 427 E C 0.674 177.285 176.600 0.018 0.000 1.049 427 E CA 0.200 56.611 56.400 0.019 0.000 0.870 427 E CB -0.128 29.579 29.700 0.012 0.000 0.944 427 E HN 0.089 nan 8.360 nan 0.000 0.492 428 S N 1.542 117.262 115.700 0.033 0.000 2.955 428 S HA 0.124 4.594 4.470 0.000 0.000 0.294 428 S C 0.037 174.637 174.600 -0.000 0.000 1.198 428 S CA -0.248 57.953 58.200 0.001 0.000 1.008 428 S CB -0.038 63.144 63.200 -0.030 0.000 1.279 428 S HN 0.024 nan 8.310 nan 0.000 0.508 429 S N 3.292 118.991 115.700 -0.002 0.000 2.537 429 S HA 0.099 4.569 4.470 0.000 0.000 0.286 429 S C 0.657 175.262 174.600 0.008 0.000 1.299 429 S CA 0.318 58.521 58.200 0.006 0.000 1.067 429 S CB 0.057 63.260 63.200 0.004 0.000 0.864 429 S HN 0.880 nan 8.310 nan 0.000 0.494 430 Q N 2.222 122.040 119.800 0.031 0.000 2.481 430 Q HA -0.177 4.163 4.340 0.000 0.000 0.272 430 Q C 0.335 176.360 176.000 0.041 0.000 1.157 430 Q CA 0.821 56.655 55.803 0.051 0.000 0.935 430 Q CB -1.878 26.879 28.738 0.032 0.000 1.338 430 Q HN 0.775 nan 8.270 nan 0.000 0.494 431 L N -0.698 120.543 121.223 0.030 0.000 2.083 431 L HA -0.036 4.304 4.340 0.000 0.000 0.209 431 L C 1.598 178.491 176.870 0.038 0.000 1.083 431 L CA 2.392 57.219 54.840 -0.023 0.000 0.752 431 L CB -0.542 41.468 42.059 -0.082 0.000 0.899 431 L HN 0.540 nan 8.230 nan 0.000 0.433 432 F N 0.546 120.467 119.950 -0.048 0.000 2.065 432 F HA -0.271 4.257 4.527 0.001 0.000 0.298 432 F C 2.331 178.128 175.800 -0.005 0.000 1.112 432 F CA 1.775 59.764 58.000 -0.017 0.000 1.212 432 F CB -0.922 38.085 39.000 0.011 0.000 0.975 432 F HN 0.158 nan 8.300 nan 0.000 0.476 433 A N 0.028 122.837 122.820 -0.019 0.000 1.902 433 A HA -0.206 4.114 4.320 0.000 0.000 0.217 433 A C 2.282 179.799 177.584 -0.112 0.000 1.181 433 A CA 1.870 53.834 52.037 -0.122 0.000 0.623 433 A CB -0.703 18.294 19.000 -0.006 0.000 0.818 433 A HN 0.481 nan 8.150 nan 0.000 0.443 434 K N -0.987 119.368 120.400 -0.075 0.000 2.097 434 K HA -0.095 4.226 4.320 0.000 0.000 0.206 434 K C 1.909 178.453 176.600 -0.094 0.000 1.049 434 K CA 1.295 57.537 56.287 -0.076 0.000 0.933 434 K CB -0.321 32.129 32.500 -0.085 0.000 0.717 434 K HN 0.395 nan 8.250 nan 0.000 0.442 435 L N 1.489 122.624 121.223 -0.146 0.000 2.056 435 L HA -0.114 4.226 4.340 0.000 0.000 0.207 435 L C 1.823 178.645 176.870 -0.080 0.000 1.078 435 L CA 1.500 56.225 54.840 -0.191 0.000 0.749 435 L CB -0.409 41.468 42.059 -0.302 0.000 0.901 435 L HN 0.131 nan 8.230 nan 0.000 0.433 436 L N -0.425 120.724 121.223 -0.123 0.000 2.079 436 L HA -0.248 4.092 4.340 0.000 0.000 0.210 436 L C 2.651 179.536 176.870 0.025 0.000 1.081 436 L CA 1.689 56.497 54.840 -0.052 0.000 0.752 436 L CB -0.680 41.228 42.059 -0.252 0.000 0.896 436 L HN 0.528 nan 8.230 nan 0.000 0.433 437 Q N -0.573 119.227 119.800 0.000 0.000 2.369 437 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 437 Q C 1.729 177.788 176.000 0.098 0.000 0.963 437 Q CA 0.782 56.607 55.803 0.036 0.000 0.894 437 Q CB -0.205 28.541 28.738 0.014 0.000 0.965 437 Q HN 0.172 nan 8.270 nan 0.000 0.475 438 K N 0.960 121.449 120.400 0.148 0.000 2.362 438 K HA 0.057 4.378 4.320 0.000 0.000 0.200 438 K C 1.610 178.387 176.600 0.294 0.000 1.046 438 K CA 0.948 57.398 56.287 0.271 0.000 0.952 438 K CB -0.058 32.672 32.500 0.384 0.000 0.753 438 K HN 0.264 nan 8.250 nan 0.000 0.466 439 M N -0.047 119.700 119.600 0.246 0.000 2.446 439 M HA -0.145 4.335 4.480 0.000 0.000 0.263 439 M C 1.792 178.151 176.300 0.098 0.000 1.066 439 M CA 1.662 57.076 55.300 0.189 0.000 1.087 439 M CB -0.336 32.361 32.600 0.161 0.000 1.406 439 M HN 0.280 nan 8.290 nan 0.000 0.459 440 T N -2.872 111.738 114.554 0.094 0.000 2.937 440 T HA -0.069 4.281 4.350 0.000 0.000 0.260 440 T C 1.077 175.806 174.700 0.048 0.000 1.051 440 T CA 1.501 63.635 62.100 0.056 0.000 1.141 440 T CB -0.371 68.528 68.868 0.051 0.000 0.879 440 T HN 0.304 nan 8.240 nan 0.000 0.459 441 D N 1.254 121.712 120.400 0.096 0.000 2.178 441 D HA 0.085 4.725 4.640 0.000 0.000 0.202 441 D C 2.040 178.282 176.300 -0.097 0.000 0.974 441 D CA 0.666 54.720 54.000 0.090 0.000 0.841 441 D CB -0.262 40.718 40.800 0.299 0.000 0.953 441 D HN 0.310 nan 8.370 nan 0.000 0.478 442 L N 0.023 121.155 121.223 -0.152 0.000 2.056 442 L HA -0.109 4.231 4.340 0.000 0.000 0.207 442 L C 2.424 179.199 176.870 -0.158 0.000 1.078 442 L CA 0.840 55.483 54.840 -0.327 0.000 0.749 442 L CB -0.111 41.823 42.059 -0.208 0.000 0.901 442 L HN -0.074 nan 8.230 nan 0.000 0.433 443 R N -0.333 120.128 120.500 -0.065 0.000 2.083 443 R HA -0.169 4.172 4.340 0.000 0.000 0.237 443 R C 2.406 178.686 176.300 -0.033 0.000 1.137 443 R CA 1.324 57.407 56.100 -0.027 0.000 0.951 443 R CB -0.316 29.980 30.300 -0.007 0.000 0.851 443 R HN 0.292 nan 8.270 nan 0.000 0.434 444 Q N -0.134 119.641 119.800 -0.043 0.000 2.084 444 Q HA -0.100 4.241 4.340 0.000 0.000 0.202 444 Q C 2.081 178.042 176.000 -0.066 0.000 0.978 444 Q CA 1.047 56.828 55.803 -0.037 0.000 0.844 444 Q CB -0.160 28.564 28.738 -0.023 0.000 0.898 444 Q HN 0.331 nan 8.270 nan 0.000 0.426 445 I N 0.313 120.799 120.570 -0.140 0.000 2.163 445 I HA -0.236 3.934 4.170 0.000 0.000 0.243 445 I C 2.431 178.463 176.117 -0.141 0.000 1.085 445 I CA 1.046 62.208 61.300 -0.229 0.000 1.347 445 I CB -1.147 36.575 38.000 -0.464 0.000 1.044 445 I HN -0.003 nan 8.210 nan 0.000 0.408 446 V N 0.541 120.427 119.914 -0.046 0.000 2.261 446 V HA -0.271 3.849 4.120 0.000 0.000 0.246 446 V C 2.560 178.709 176.094 0.092 0.000 1.047 446 V CA 2.313 64.670 62.300 0.095 0.000 1.015 446 V CB -1.142 30.739 31.823 0.096 0.000 0.642 446 V HN 0.421 nan 8.190 nan 0.000 0.446 447 T N -0.440 114.136 114.554 0.037 0.000 2.652 447 T HA -0.278 4.072 4.350 0.000 0.000 0.267 447 T C 1.905 176.627 174.700 0.037 0.000 1.039 447 T CA 1.989 64.108 62.100 0.031 0.000 1.153 447 T CB -0.300 68.575 68.868 0.011 0.000 0.863 447 T HN 0.643 nan 8.240 nan 0.000 0.428 448 E N -0.151 120.061 120.200 0.020 0.000 2.204 448 E HA -0.237 4.113 4.350 0.000 0.000 0.195 448 E C 2.091 178.714 176.600 0.039 0.000 0.990 448 E CA 0.867 57.273 56.400 0.010 0.000 0.821 448 E CB -0.086 29.603 29.700 -0.017 0.000 0.750 448 E HN 0.620 nan 8.360 nan 0.000 0.477 449 H N 0.462 119.524 119.070 -0.012 0.000 2.307 449 H HA -0.101 4.455 4.556 0.001 0.000 0.303 449 H C 2.230 177.629 175.328 0.119 0.000 1.073 449 H CA 2.025 58.109 56.048 0.061 0.000 1.338 449 H CB -0.095 29.720 29.762 0.090 0.000 1.389 449 H HN 0.221 nan 8.280 nan 0.000 0.503 450 V N 0.266 120.272 119.914 0.153 0.000 2.568 450 V HA -0.235 3.886 4.120 0.000 0.000 0.253 450 V C 2.469 178.553 176.094 -0.017 0.000 1.072 450 V CA 2.207 64.550 62.300 0.072 0.000 1.084 450 V CB -0.949 30.916 31.823 0.070 0.000 0.676 450 V HN 0.425 nan 8.190 nan 0.000 0.469 451 Q N 0.445 120.233 119.800 -0.019 0.000 1.967 451 Q HA -0.180 4.161 4.340 0.000 0.000 0.202 451 Q C 2.279 178.232 176.000 -0.079 0.000 0.985 451 Q CA 2.582 58.362 55.803 -0.039 0.000 0.839 451 Q CB -0.301 28.421 28.738 -0.028 0.000 0.906 451 Q HN 0.698 nan 8.270 nan 0.000 0.423 452 L N 0.683 121.845 121.223 -0.101 0.000 2.261 452 L HA -0.197 4.143 4.340 0.000 0.000 0.216 452 L C 2.511 179.255 176.870 -0.210 0.000 1.114 452 L CA 0.231 54.982 54.840 -0.148 0.000 0.777 452 L CB -0.356 41.641 42.059 -0.104 0.000 0.910 452 L HN 0.331 nan 8.230 nan 0.000 0.440 453 L N 0.207 121.319 121.223 -0.185 0.000 2.027 453 L HA -0.238 4.102 4.340 0.000 0.000 0.206 453 L C 2.817 179.628 176.870 -0.098 0.000 1.074 453 L CA 1.855 56.611 54.840 -0.139 0.000 0.745 453 L CB -0.591 41.435 42.059 -0.055 0.000 0.898 453 L HN 0.408 nan 8.230 nan 0.000 0.433 454 Q N -1.697 118.060 119.800 -0.072 0.000 2.124 454 Q HA -0.154 4.187 4.340 0.000 0.000 0.202 454 Q C 1.887 177.837 176.000 -0.083 0.000 0.977 454 Q CA 2.027 57.798 55.803 -0.053 0.000 0.850 454 Q CB -0.805 27.911 28.738 -0.036 0.000 0.901 454 Q HN 0.366 nan 8.270 nan 0.000 0.429 455 V N 1.434 121.276 119.914 -0.120 0.000 2.407 455 V HA -0.233 3.887 4.120 0.000 0.000 0.248 455 V C 2.420 178.399 176.094 -0.191 0.000 1.055 455 V CA 1.239 63.452 62.300 -0.145 0.000 1.049 455 V CB -0.466 31.256 31.823 -0.169 0.000 0.662 455 V HN 0.407 nan 8.190 nan 0.000 0.455 456 I N 0.351 120.766 120.570 -0.258 0.000 2.315 456 I HA -0.163 4.007 4.170 0.000 0.000 0.248 456 I C 2.415 178.445 176.117 -0.143 0.000 1.117 456 I CA 1.420 62.534 61.300 -0.310 0.000 1.404 456 I CB -1.123 36.599 38.000 -0.464 0.000 1.071 456 I HN 0.328 nan 8.210 nan 0.000 0.419 457 K N 2.122 122.469 120.400 -0.089 0.000 2.362 457 K HA -0.163 4.157 4.320 0.000 0.000 0.202 457 K C 0.971 177.553 176.600 -0.030 0.000 1.045 457 K CA 1.374 57.643 56.287 -0.030 0.000 0.936 457 K CB -0.239 32.252 32.500 -0.015 0.000 0.747 457 K HN 0.232 nan 8.250 nan 0.000 0.467 458 K N -0.236 120.130 120.400 -0.056 0.000 2.969 458 K HA 0.141 4.461 4.320 0.000 0.000 0.222 458 K C -0.095 176.477 176.600 -0.047 0.000 1.172 458 K CA 0.030 56.290 56.287 -0.045 0.000 1.192 458 K CB 0.800 33.268 32.500 -0.053 0.000 1.111 458 K HN 0.054 nan 8.250 nan 0.000 0.457 459 T N -1.052 113.483 114.554 -0.031 0.000 3.507 459 T HA 0.012 4.362 4.350 0.000 0.000 0.280 459 T C -0.383 174.336 174.700 0.032 0.000 0.976 459 T CA -0.131 61.964 62.100 -0.009 0.000 1.096 459 T CB 0.712 69.566 68.868 -0.025 0.000 1.168 459 T HN 0.113 nan 8.240 nan 0.000 0.463 460 E N 2.079 122.305 120.200 0.043 0.000 2.199 460 E HA 0.508 4.858 4.350 0.000 0.000 0.265 460 E C -0.361 176.269 176.600 0.050 0.000 0.882 460 E CA -0.087 56.352 56.400 0.064 0.000 0.759 460 E CB 1.898 31.652 29.700 0.089 0.000 1.148 460 E HN 0.491 nan 8.360 nan 0.000 0.412 461 T N 0.162 114.751 114.554 0.058 0.000 3.324 461 T HA 0.071 4.421 4.350 0.000 0.000 0.127 461 T C -0.082 174.662 174.700 0.072 0.000 0.836 461 T CA -0.228 61.903 62.100 0.052 0.000 0.774 461 T CB -0.623 68.267 68.868 0.036 0.000 1.366 461 T HN 0.464 nan 8.240 nan 0.000 0.277 462 D N 2.955 123.392 120.400 0.063 0.000 2.349 462 D HA 0.270 4.910 4.640 0.000 0.000 0.266 462 D C -0.586 175.766 176.300 0.087 0.000 1.293 462 D CA 0.258 54.298 54.000 0.066 0.000 0.926 462 D CB 0.104 40.932 40.800 0.046 0.000 1.090 462 D HN 0.538 nan 8.370 nan 0.000 0.502 463 M N 1.890 121.558 119.600 0.113 0.000 2.215 463 M HA 0.061 4.541 4.480 0.000 0.000 0.251 463 M C 0.020 176.372 176.300 0.086 0.000 0.987 463 M CA -0.613 54.758 55.300 0.120 0.000 1.025 463 M CB 2.272 35.024 32.600 0.254 0.000 2.064 463 M HN 0.055 nan 8.290 nan 0.000 0.473 464 S N 1.738 117.460 115.700 0.038 0.000 2.727 464 S HA 0.016 4.486 4.470 0.000 0.000 0.226 464 S C 1.009 175.606 174.600 -0.004 0.000 0.963 464 S CA 0.432 58.645 58.200 0.022 0.000 0.950 464 S CB -0.224 62.983 63.200 0.012 0.000 0.779 464 S HN 0.614 nan 8.310 nan 0.000 0.532 465 L N 0.083 121.279 121.223 -0.045 0.000 2.858 465 L HA 0.357 4.697 4.340 0.000 0.000 0.251 465 L C 0.984 177.771 176.870 -0.138 0.000 1.149 465 L CA 0.711 55.484 54.840 -0.112 0.000 0.955 465 L CB 0.055 42.007 42.059 -0.178 0.000 1.289 465 L HN 0.198 nan 8.230 nan 0.000 0.542 466 H N -0.189 118.905 119.070 0.040 0.000 2.551 466 H HA 0.254 4.810 4.556 0.000 0.000 0.271 466 H C -1.234 174.114 175.328 0.034 0.000 0.984 466 H CA -0.341 55.738 56.048 0.051 0.000 1.164 466 H CB -0.379 29.425 29.762 0.070 0.000 1.437 466 H HN 0.312 nan 8.280 nan 0.000 0.550 467 P HA -0.214 nan 4.420 nan 0.000 0.214 467 P C 1.792 179.117 177.300 0.042 0.000 1.172 467 P CA 0.963 64.104 63.100 0.068 0.000 0.925 467 P CB 0.209 31.932 31.700 0.038 0.000 0.793 468 L N -1.348 119.890 121.223 0.025 0.000 2.217 468 L HA -0.014 4.326 4.340 0.000 0.000 0.211 468 L C 2.496 179.347 176.870 -0.030 0.000 1.107 468 L CA 1.265 56.101 54.840 -0.007 0.000 0.783 468 L CB -1.374 40.678 42.059 -0.012 0.000 0.919 468 L HN -0.068 nan 8.230 nan 0.000 0.442 469 L N -0.674 120.565 121.223 0.025 0.000 2.127 469 L HA -0.151 4.190 4.340 0.000 0.000 0.203 469 L C 2.287 179.140 176.870 -0.028 0.000 1.080 469 L CA 1.641 56.491 54.840 0.017 0.000 0.768 469 L CB -0.757 41.427 42.059 0.209 0.000 0.924 469 L HN 0.500 nan 8.230 nan 0.000 0.444 470 Q N -0.494 119.351 119.800 0.074 0.000 2.291 470 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 470 Q C 1.730 177.730 176.000 -0.000 0.000 0.976 470 Q CA 1.442 57.281 55.803 0.060 0.000 0.875 470 Q CB 0.279 29.059 28.738 0.070 0.000 0.927 470 Q HN 0.396 nan 8.270 nan 0.000 0.450 471 E N 0.683 120.856 120.200 -0.044 0.000 2.028 471 E HA -0.113 4.237 4.350 0.000 0.000 0.191 471 E C 1.773 178.294 176.600 -0.131 0.000 0.988 471 E CA 1.278 57.640 56.400 -0.063 0.000 0.799 471 E CB -0.167 29.499 29.700 -0.057 0.000 0.755 471 E HN 0.441 nan 8.360 nan 0.000 0.447 472 I N -0.120 120.283 120.570 -0.278 0.000 2.335 472 I HA -0.237 3.933 4.170 0.000 0.000 0.251 472 I C 0.158 176.041 176.117 -0.390 0.000 1.129 472 I CA 0.837 61.879 61.300 -0.430 0.000 1.402 472 I CB -0.143 37.425 38.000 -0.719 0.000 1.069 472 I HN 0.079 nan 8.210 nan 0.000 0.424 473 Y N 1.773 122.060 120.300 -0.022 0.000 2.854 473 Y HA 0.331 4.881 4.550 0.000 0.000 0.330 473 Y C 0.907 176.800 175.900 -0.011 0.000 1.037 473 Y CA -1.329 56.752 58.100 -0.030 0.000 1.263 473 Y CB -0.162 38.274 38.460 -0.040 0.000 1.120 473 Y HN -0.074 nan 8.280 nan 0.000 0.532 474 K N 0.782 121.248 120.400 0.110 0.000 2.057 474 K HA -0.038 4.282 4.320 0.000 0.000 0.197 474 K C 0.333 176.989 176.600 0.094 0.000 1.055 474 K CA 1.206 57.538 56.287 0.074 0.000 1.028 474 K CB 0.157 32.681 32.500 0.040 0.000 1.289 474 K HN 0.425 nan 8.250 nan 0.000 0.462 475 D N -0.263 120.187 120.400 0.083 0.000 2.469 475 D HA 0.122 4.762 4.640 0.000 0.000 0.240 475 D C 0.692 177.086 176.300 0.157 0.000 1.087 475 D CA 0.213 54.277 54.000 0.106 0.000 0.876 475 D CB 0.498 41.338 40.800 0.067 0.000 1.160 475 D HN 0.209 nan 8.370 nan 0.000 0.497 476 L N 0.000 121.302 121.223 0.131 0.000 2.949 476 L HA 0.000 4.340 4.340 0.000 0.000 0.249 476 L CA 0.000 54.965 54.840 0.208 0.000 0.813 476 L CB 0.000 42.133 42.059 0.124 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502