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 3hox_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLNXXXXXX XXXXXTRSWR PPQAGDRSLA DDYDYVMYGT DATA SEQUENCE AYKFEEVSKD LIAVYYSFGG LLMRLEGNYR NLNNLKQENA YLLIRR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 S N 1.469 117.178 115.700 0.015 0.000 3.902 2 S HA 0.408 4.878 4.470 -0.000 0.000 0.176 2 S C 0.059 174.655 174.600 -0.006 0.000 1.153 2 S CA 0.188 58.380 58.200 -0.013 0.000 0.954 2 S CB -0.886 62.301 63.200 -0.021 0.000 1.530 2 S HN 0.902 nan 8.310 nan 0.000 0.445 3 N N 0.746 119.450 118.700 0.007 0.000 2.521 3 N HA 0.195 4.935 4.740 -0.000 0.000 0.269 3 N C -0.862 174.669 175.510 0.035 0.000 1.079 3 N CA -0.265 52.796 53.050 0.018 0.000 0.980 3 N CB 2.203 40.706 38.487 0.027 0.000 1.667 3 N HN 0.288 nan 8.380 nan 0.000 0.498 4 T N 1.629 116.205 114.554 0.036 0.000 2.785 4 T HA 0.101 4.451 4.350 -0.000 0.000 0.341 4 T C 1.533 176.287 174.700 0.089 0.000 1.093 4 T CA 0.270 62.405 62.100 0.058 0.000 1.103 4 T CB 0.574 69.480 68.868 0.062 0.000 1.011 4 T HN 0.384 nan 8.240 nan 0.000 0.549 5 L N 0.101 121.403 121.223 0.131 0.000 3.217 5 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 5 L C -0.381 176.663 176.870 0.289 0.000 1.202 5 L CA -0.080 54.865 54.840 0.176 0.000 1.027 5 L CB 0.442 42.604 42.059 0.173 0.000 1.427 5 L HN 0.617 nan 8.230 nan 0.000 0.600 6 F N -0.216 119.775 119.950 0.069 0.000 2.714 6 F HA 0.451 4.978 4.527 0.000 0.000 0.313 6 F C -2.210 173.638 175.800 0.081 0.000 1.104 6 F CA -0.764 57.291 58.000 0.092 0.000 1.005 6 F CB 1.399 40.461 39.000 0.103 0.000 1.268 6 F HN -0.241 nan 8.300 nan 0.000 0.449 7 D N 3.434 123.519 120.400 -0.525 0.000 2.736 7 D HA 0.499 5.139 4.640 -0.000 0.000 0.223 7 D C -1.877 174.146 176.300 -0.460 0.000 1.231 7 D CA 0.243 54.088 54.000 -0.259 0.000 0.818 7 D CB 2.715 43.457 40.800 -0.096 0.000 1.587 7 D HN 0.736 nan 8.370 nan 0.000 0.463 8 D N 0.331 120.689 120.400 -0.070 0.000 2.930 8 D HA 0.357 4.997 4.640 -0.000 0.000 0.337 8 D C -1.690 174.711 176.300 0.168 0.000 1.392 8 D CA -0.310 53.653 54.000 -0.061 0.000 0.760 8 D CB 0.348 41.022 40.800 -0.210 0.000 1.343 8 D HN 0.313 nan 8.370 nan 0.000 0.460 9 I N 1.012 121.623 120.570 0.069 0.000 2.656 9 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 9 I C -0.971 175.225 176.117 0.132 0.000 1.144 9 I CA -0.669 60.765 61.300 0.222 0.000 1.038 9 I CB 1.633 39.690 38.000 0.095 0.000 1.244 9 I HN 0.192 nan 8.210 nan 0.000 0.420 10 F N 2.578 122.565 119.950 0.062 0.000 2.618 10 F HA 0.580 5.107 4.527 0.000 0.000 0.332 10 F C 0.035 175.864 175.800 0.048 0.000 1.061 10 F CA -0.943 57.091 58.000 0.057 0.000 0.974 10 F CB 1.283 40.322 39.000 0.066 0.000 1.310 10 F HN 0.310 nan 8.300 nan 0.000 0.491 11 Q N 0.797 120.737 119.800 0.234 0.000 2.310 11 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 11 Q C -1.488 174.591 176.000 0.133 0.000 1.025 11 Q CA -0.718 55.171 55.803 0.143 0.000 0.772 11 Q CB 1.909 30.698 28.738 0.086 0.000 1.253 11 Q HN 0.544 nan 8.270 nan 0.000 0.450 12 V N 3.878 123.858 119.914 0.110 0.000 2.568 12 V HA -0.132 3.988 4.120 -0.000 0.000 0.270 12 V C 1.486 177.623 176.094 0.071 0.000 0.963 12 V CA 1.179 63.531 62.300 0.087 0.000 1.161 12 V CB -0.123 31.744 31.823 0.073 0.000 0.969 12 V HN 0.937 nan 8.190 nan 0.000 0.464 13 S N 3.314 119.058 115.700 0.073 0.000 2.351 13 S HA -0.123 4.347 4.470 -0.000 0.000 0.220 13 S C 0.842 175.470 174.600 0.048 0.000 1.035 13 S CA 1.663 59.898 58.200 0.058 0.000 1.031 13 S CB 0.109 63.344 63.200 0.059 0.000 0.928 13 S HN 0.849 nan 8.310 nan 0.000 0.433 14 E N -0.230 119.999 120.200 0.048 0.000 2.381 14 E HA 0.363 4.713 4.350 -0.000 0.000 0.286 14 E C -1.959 174.669 176.600 0.046 0.000 0.960 14 E CA -0.475 55.951 56.400 0.043 0.000 0.793 14 E CB 2.137 31.860 29.700 0.037 0.000 1.225 14 E HN 0.190 nan 8.360 nan 0.000 0.420 15 V N 2.552 122.495 119.914 0.048 0.000 2.435 15 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 15 V C -0.141 175.988 176.094 0.057 0.000 1.030 15 V CA -0.794 61.540 62.300 0.056 0.000 0.881 15 V CB 1.564 33.424 31.823 0.061 0.000 0.983 15 V HN 0.588 nan 8.190 nan 0.000 0.445 16 D N 5.475 125.915 120.400 0.067 0.000 2.505 16 D HA 0.572 5.212 4.640 -0.000 0.000 0.249 16 D C -2.578 173.781 176.300 0.097 0.000 1.082 16 D CA -1.921 52.121 54.000 0.070 0.000 0.839 16 D CB 3.027 43.863 40.800 0.060 0.000 1.317 16 D HN 0.365 nan 8.370 nan 0.000 0.497 17 P HA 0.287 nan 4.420 nan 0.000 0.253 17 P C 0.171 177.527 177.300 0.094 0.000 1.872 17 P CA -0.446 62.732 63.100 0.129 0.000 1.148 17 P CB 0.540 32.303 31.700 0.106 0.000 1.753 18 G N 2.466 111.295 108.800 0.048 0.000 2.255 18 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.267 18 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.267 18 G C 0.688 175.477 174.900 -0.185 0.000 1.177 18 G CA -0.297 44.772 45.100 -0.052 0.000 1.027 18 G HN 0.271 nan 8.290 nan 0.000 0.437 19 R N 1.480 121.904 120.500 -0.126 0.000 3.225 19 R HA -0.216 4.124 4.340 -0.000 0.000 0.245 19 R C -0.926 175.287 176.300 -0.144 0.000 0.928 19 R CA 1.028 57.034 56.100 -0.157 0.000 0.632 19 R CB -2.602 27.550 30.300 -0.247 0.000 1.038 19 R HN 0.824 nan 8.270 nan 0.000 0.461 20 Y N -0.174 120.137 120.300 0.019 0.000 2.529 20 Y HA 0.133 4.683 4.550 -0.000 0.000 0.319 20 Y C 0.916 176.830 175.900 0.024 0.000 1.063 20 Y CA -1.005 57.108 58.100 0.023 0.000 1.178 20 Y CB 0.719 39.197 38.460 0.029 0.000 1.123 20 Y HN 0.022 nan 8.280 nan 0.000 0.625 21 N N 1.163 119.976 118.700 0.189 0.000 2.269 21 N HA -0.255 4.485 4.740 -0.000 0.000 0.199 21 N C 0.618 176.171 175.510 0.071 0.000 0.984 21 N CA 1.778 54.889 53.050 0.102 0.000 0.910 21 N CB 0.042 38.574 38.487 0.076 0.000 1.002 21 N HN 0.574 nan 8.380 nan 0.000 0.465 22 K N -0.901 119.532 120.400 0.054 0.000 2.562 22 K HA 0.300 4.620 4.320 -0.000 0.000 0.201 22 K C -0.849 175.749 176.600 -0.003 0.000 1.131 22 K CA -0.029 56.268 56.287 0.017 0.000 1.059 22 K CB 1.822 34.317 32.500 -0.007 0.000 0.913 22 K HN -0.157 nan 8.250 nan 0.000 0.563 23 V N 0.877 120.787 119.914 -0.007 0.000 2.888 23 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 23 V C -1.085 175.058 176.094 0.081 0.000 1.114 23 V CA -0.872 61.412 62.300 -0.025 0.000 0.940 23 V CB 2.228 33.915 31.823 -0.227 0.000 1.021 23 V HN 0.145 nan 8.190 nan 0.000 0.426 24 C N 3.930 123.291 119.300 0.101 0.000 2.481 24 C HA 0.556 5.016 4.460 -0.000 0.000 0.324 24 C C 0.108 175.167 174.990 0.115 0.000 1.170 24 C CA -0.908 58.186 59.018 0.127 0.000 1.361 24 C CB 1.573 29.381 27.740 0.114 0.000 1.977 24 C HN 0.964 nan 8.230 nan 0.000 0.459 25 R N 3.419 123.991 120.500 0.121 0.000 2.265 25 R HA 0.705 5.045 4.340 -0.000 0.000 0.314 25 R C -0.798 175.546 176.300 0.074 0.000 1.053 25 R CA -0.065 56.093 56.100 0.097 0.000 0.931 25 R CB 0.469 30.834 30.300 0.109 0.000 1.024 25 R HN 0.869 nan 8.270 nan 0.000 0.457 26 I N 2.278 122.879 120.570 0.052 0.000 2.957 26 I HA 0.427 4.597 4.170 -0.000 0.000 0.310 26 I C -0.969 175.159 176.117 0.017 0.000 1.063 26 I CA -0.806 60.518 61.300 0.041 0.000 1.033 26 I CB 2.092 40.119 38.000 0.045 0.000 1.230 26 I HN 0.730 nan 8.210 nan 0.000 0.447 27 E N 3.772 123.987 120.200 0.026 0.000 2.343 27 E HA 0.717 5.067 4.350 -0.000 0.000 0.278 27 E C -1.729 174.904 176.600 0.056 0.000 0.910 27 E CA -0.931 55.484 56.400 0.025 0.000 0.757 27 E CB 2.374 32.093 29.700 0.032 0.000 1.218 27 E HN 0.694 nan 8.360 nan 0.000 0.435 28 A N 0.902 123.776 122.820 0.090 0.000 2.608 28 A HA 0.809 5.129 4.320 -0.000 0.000 0.292 28 A C -1.624 176.140 177.584 0.301 0.000 1.066 28 A CA -0.304 51.834 52.037 0.169 0.000 0.676 28 A CB 1.522 20.637 19.000 0.192 0.000 1.277 28 A HN 0.595 nan 8.150 nan 0.000 0.413 29 A N 0.148 123.122 122.820 0.257 0.000 2.281 29 A HA 0.831 5.151 4.320 -0.000 0.000 0.329 29 A C 0.489 178.107 177.584 0.057 0.000 1.122 29 A CA 0.141 52.307 52.037 0.215 0.000 0.850 29 A CB 0.909 19.965 19.000 0.093 0.000 1.207 29 A HN 1.966 nan 8.150 nan 0.000 0.495 30 S N -0.105 115.459 115.700 -0.227 0.000 2.548 30 S HA 0.330 4.800 4.470 -0.000 0.000 0.277 30 S C 0.685 175.112 174.600 -0.289 0.000 1.315 30 S CA 0.207 58.042 58.200 -0.608 0.000 1.050 30 S CB -0.053 62.797 63.200 -0.584 0.000 0.918 30 S HN 1.009 nan 8.310 nan 0.000 0.497 31 T N 3.068 117.460 114.554 -0.272 0.000 3.591 31 T HA 0.445 4.795 4.350 -0.000 0.000 0.232 31 T C 0.531 175.133 174.700 -0.163 0.000 1.116 31 T CA -0.507 61.504 62.100 -0.148 0.000 1.063 31 T CB -0.403 68.410 68.868 -0.090 0.000 1.227 31 T HN 0.624 nan 8.240 nan 0.000 0.685 32 T N -0.245 114.200 114.554 -0.182 0.000 3.394 32 T HA 0.112 4.462 4.350 -0.000 0.000 0.084 32 T C -0.783 173.826 174.700 -0.152 0.000 0.601 32 T CA -0.711 61.282 62.100 -0.178 0.000 0.581 32 T CB -0.098 68.624 68.868 -0.244 0.000 0.981 32 T HN 0.251 nan 8.240 nan 0.000 0.209 33 Q N 2.742 122.432 119.800 -0.183 0.000 2.337 33 Q HA 0.229 4.569 4.340 -0.000 0.000 0.270 33 Q C -0.296 175.679 176.000 -0.042 0.000 1.002 33 Q CA 0.511 56.260 55.803 -0.090 0.000 0.888 33 Q CB 0.231 28.947 28.738 -0.037 0.000 1.222 33 Q HN 0.377 nan 8.270 nan 0.000 0.400 34 D N 2.844 123.240 120.400 -0.005 0.000 2.561 34 D HA 0.013 4.653 4.640 -0.000 0.000 0.232 34 D C 0.198 176.522 176.300 0.041 0.000 1.198 34 D CA 0.281 54.286 54.000 0.007 0.000 0.826 34 D CB 0.562 41.364 40.800 0.003 0.000 0.992 34 D HN 0.577 nan 8.370 nan 0.000 0.490 35 Q N -0.607 119.238 119.800 0.075 0.000 2.477 35 Q HA 0.091 4.431 4.340 -0.000 0.000 0.252 35 Q C 0.821 176.905 176.000 0.140 0.000 0.869 35 Q CA 0.049 55.918 55.803 0.109 0.000 0.969 35 Q CB 0.722 29.556 28.738 0.160 0.000 1.144 35 Q HN 0.108 nan 8.270 nan 0.000 0.577 36 C N 4.155 123.568 119.300 0.187 0.000 2.551 36 C HA 0.161 4.621 4.460 -0.000 0.000 0.378 36 C C 0.234 175.387 174.990 0.270 0.000 1.101 36 C CA -0.149 59.024 59.018 0.258 0.000 1.360 36 C CB -1.668 26.231 27.740 0.265 0.000 1.895 36 C HN 0.153 nan 8.230 nan 0.000 0.540 37 K N 3.344 123.880 120.400 0.227 0.000 2.090 37 K HA 0.775 5.095 4.320 -0.000 0.000 0.249 37 K C -0.812 175.916 176.600 0.213 0.000 0.995 37 K CA -0.689 55.721 56.287 0.204 0.000 0.914 37 K CB 1.151 33.705 32.500 0.090 0.000 1.057 37 K HN 0.385 nan 8.250 nan 0.000 0.462 38 L N 0.077 121.372 121.223 0.120 0.000 2.505 38 L HA 0.384 4.724 4.340 -0.000 0.000 0.259 38 L C -1.612 175.208 176.870 -0.083 0.000 0.952 38 L CA 0.018 54.819 54.840 -0.066 0.000 0.840 38 L CB 2.677 44.523 42.059 -0.355 0.000 1.358 38 L HN 0.697 nan 8.230 nan 0.000 0.409 39 T N 4.340 118.824 114.554 -0.117 0.000 2.881 39 T HA 0.776 5.126 4.350 -0.000 0.000 0.290 39 T C -1.510 173.151 174.700 -0.065 0.000 1.000 39 T CA -0.354 61.707 62.100 -0.066 0.000 0.978 39 T CB 1.538 70.381 68.868 -0.042 0.000 0.997 39 T HN 0.567 nan 8.240 nan 0.000 0.443 40 L N 2.500 123.703 121.223 -0.033 0.000 2.614 40 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 40 L C -1.608 175.279 176.870 0.028 0.000 0.940 40 L CA -0.448 54.387 54.840 -0.008 0.000 0.903 40 L CB 1.781 43.781 42.059 -0.098 0.000 1.306 40 L HN 0.513 nan 8.230 nan 0.000 0.410 41 D N 5.517 125.968 120.400 0.084 0.000 2.389 41 D HA 0.459 5.099 4.640 -0.000 0.000 0.247 41 D C -0.345 176.008 176.300 0.089 0.000 1.128 41 D CA 0.661 54.718 54.000 0.095 0.000 0.884 41 D CB 1.746 42.613 40.800 0.111 0.000 1.194 41 D HN 0.459 nan 8.370 nan 0.000 0.441 42 I N 1.697 122.334 120.570 0.113 0.000 2.619 42 I HA 0.056 4.226 4.170 -0.000 0.000 0.292 42 I C -0.023 176.239 176.117 0.242 0.000 1.100 42 I CA -0.923 60.498 61.300 0.203 0.000 1.043 42 I CB 2.119 40.233 38.000 0.191 0.000 1.239 42 I HN 0.099 nan 8.210 nan 0.000 0.420 43 N N 5.400 124.283 118.700 0.305 0.000 2.466 43 N HA 0.089 4.829 4.740 -0.000 0.000 0.263 43 N C -0.070 175.541 175.510 0.168 0.000 1.178 43 N CA -0.075 53.044 53.050 0.115 0.000 0.983 43 N CB 0.558 39.018 38.487 -0.046 0.000 1.331 43 N HN 0.353 nan 8.380 nan 0.000 0.500 44 V N 2.975 122.984 119.914 0.158 0.000 3.299 44 V HA 0.048 4.168 4.120 -0.000 0.000 0.369 44 V C 1.365 177.505 176.094 0.076 0.000 1.245 44 V CA 0.435 62.825 62.300 0.151 0.000 1.459 44 V CB -1.166 30.730 31.823 0.121 0.000 1.203 44 V HN 0.749 nan 8.190 nan 0.000 0.451 45 E N 0.087 120.320 120.200 0.055 0.000 2.505 45 E HA 0.196 4.546 4.350 -0.000 0.000 0.212 45 E C 1.151 177.757 176.600 0.011 0.000 0.825 45 E CA -0.083 56.329 56.400 0.020 0.000 1.333 45 E CB 0.555 30.258 29.700 0.003 0.000 1.319 45 E HN 0.561 nan 8.360 nan 0.000 0.658 46 L N 1.290 122.516 121.223 0.005 0.000 3.017 46 L HA 0.397 4.737 4.340 -0.000 0.000 0.255 46 L C -1.009 175.917 176.870 0.094 0.000 1.247 46 L CA -0.197 54.630 54.840 -0.021 0.000 1.038 46 L CB 0.772 42.749 42.059 -0.137 0.000 1.380 46 L HN 0.148 nan 8.230 nan 0.000 0.548 47 F N -0.194 119.744 119.950 -0.019 0.000 3.587 47 F HA 0.129 4.656 4.527 -0.000 0.000 0.323 47 F C -2.899 172.964 175.800 0.105 0.000 0.836 47 F CA -1.040 57.011 58.000 0.085 0.000 1.651 47 F CB 0.195 39.356 39.000 0.269 0.000 1.880 47 F HN -0.120 nan 8.300 nan 0.000 0.866 48 P HA 0.472 nan 4.420 nan 0.000 0.270 48 P C -1.186 175.941 177.300 -0.288 0.000 1.223 48 P CA -0.183 62.817 63.100 -0.166 0.000 0.785 48 P CB 1.254 32.868 31.700 -0.143 0.000 0.923 49 V N 0.656 120.513 119.914 -0.095 0.000 2.752 49 V HA 0.626 4.746 4.120 -0.000 0.000 0.302 49 V C -0.578 175.510 176.094 -0.009 0.000 1.133 49 V CA -0.688 61.581 62.300 -0.052 0.000 0.919 49 V CB 1.807 33.683 31.823 0.089 0.000 1.026 49 V HN 0.672 nan 8.190 nan 0.000 0.429 50 A N 3.446 126.256 122.820 -0.017 0.000 2.343 50 A HA 0.955 5.275 4.320 -0.000 0.000 0.316 50 A C 0.328 177.922 177.584 0.018 0.000 1.104 50 A CA -0.051 51.987 52.037 0.001 0.000 0.768 50 A CB 1.458 20.451 19.000 -0.012 0.000 1.213 50 A HN 1.740 nan 8.150 nan 0.000 0.456 51 A N 2.085 124.922 122.820 0.027 0.000 2.614 51 A HA 0.386 4.706 4.320 -0.000 0.000 0.231 51 A C 0.422 178.026 177.584 0.034 0.000 1.076 51 A CA 0.703 52.761 52.037 0.035 0.000 0.767 51 A CB -0.235 18.784 19.000 0.033 0.000 1.012 51 A HN 1.404 nan 8.150 nan 0.000 0.512 52 Q N 0.308 120.134 119.800 0.043 0.000 2.382 52 Q HA -0.121 4.219 4.340 -0.000 0.000 0.345 52 Q C -1.037 174.989 176.000 0.044 0.000 1.350 52 Q CA 1.211 57.039 55.803 0.042 0.000 0.892 52 Q CB -1.091 27.665 28.738 0.030 0.000 1.058 52 Q HN 0.873 nan 8.270 nan 0.000 0.318 53 D N 0.142 120.579 120.400 0.062 0.000 2.927 53 D HA 0.187 4.827 4.640 -0.000 0.000 0.219 53 D C -0.890 175.464 176.300 0.090 0.000 1.248 53 D CA -0.257 53.782 54.000 0.066 0.000 0.861 53 D CB 1.708 42.548 40.800 0.066 0.000 1.677 53 D HN 0.151 nan 8.370 nan 0.000 0.511 54 S N 2.757 118.504 115.700 0.080 0.000 2.416 54 S HA 0.451 4.921 4.470 -0.000 0.000 0.302 54 S C -0.484 174.189 174.600 0.123 0.000 1.120 54 S CA -0.266 57.988 58.200 0.090 0.000 1.067 54 S CB -0.494 62.742 63.200 0.061 0.000 1.057 54 S HN 0.265 nan 8.310 nan 0.000 0.518 55 L N 4.572 125.892 121.223 0.162 0.000 2.385 55 L HA 0.458 4.798 4.340 -0.000 0.000 0.273 55 L C -0.075 176.921 176.870 0.209 0.000 0.990 55 L CA -0.610 54.339 54.840 0.182 0.000 0.821 55 L CB 2.501 44.665 42.059 0.174 0.000 1.279 55 L HN 0.425 nan 8.230 nan 0.000 0.412 56 T N 2.290 116.957 114.554 0.188 0.000 2.767 56 T HA 0.504 4.854 4.350 -0.000 0.000 0.288 56 T C -0.133 174.690 174.700 0.205 0.000 0.963 56 T CA -0.465 61.765 62.100 0.216 0.000 1.019 56 T CB 1.434 70.416 68.868 0.191 0.000 0.923 56 T HN 0.160 nan 8.240 nan 0.000 0.468 57 V N 4.041 124.103 119.914 0.246 0.000 2.513 57 V HA 0.650 4.770 4.120 -0.000 0.000 0.299 57 V C 0.315 176.552 176.094 0.240 0.000 1.035 57 V CA -0.605 61.784 62.300 0.149 0.000 0.889 57 V CB 1.788 33.666 31.823 0.091 0.000 0.988 57 V HN 1.053 nan 8.190 nan 0.000 0.440 58 T N 3.935 118.534 114.554 0.076 0.000 2.742 58 T HA 0.735 5.085 4.350 -0.000 0.000 0.282 58 T C 0.132 174.843 174.700 0.019 0.000 1.025 58 T CA -0.396 61.767 62.100 0.104 0.000 1.020 58 T CB 2.225 71.080 68.868 -0.022 0.000 1.317 58 T HN 0.372 nan 8.240 nan 0.000 0.538 59 I N -0.453 120.143 120.570 0.043 0.000 2.412 59 I HA 0.588 4.758 4.170 -0.000 0.000 0.300 59 I C -0.237 175.895 176.117 0.026 0.000 0.466 59 I CA -0.485 60.813 61.300 -0.003 0.000 3.225 59 I CB 0.050 38.063 38.000 0.022 0.000 1.540 59 I HN 0.916 nan 8.210 nan 0.000 0.543 60 A N 0.912 123.777 122.820 0.074 0.000 2.490 60 A HA -0.130 4.190 4.320 -0.000 0.000 0.684 60 A C 0.065 177.726 177.584 0.128 0.000 0.174 60 A CA 0.399 52.480 52.037 0.073 0.000 0.057 60 A CB -1.311 17.694 19.000 0.008 0.000 3.963 60 A HN 0.633 nan 8.150 nan 0.000 0.547 61 S N 0.734 116.503 115.700 0.114 0.000 2.438 61 S HA 0.643 5.113 4.470 -0.000 0.000 0.227 61 S C 0.127 174.772 174.600 0.075 0.000 1.265 61 S CA 0.557 58.865 58.200 0.179 0.000 1.265 61 S CB 0.075 63.376 63.200 0.168 0.000 0.987 61 S HN 2.252 nan 8.310 nan 0.000 0.502 62 S N 0.676 116.256 115.700 -0.200 0.000 2.862 62 S HA 0.513 4.983 4.470 -0.000 0.000 0.287 62 S C -1.600 172.545 174.600 -0.759 0.000 1.239 62 S CA -0.620 57.326 58.200 -0.423 0.000 1.307 62 S CB -0.298 62.804 63.200 -0.164 0.000 1.317 62 S HN 0.375 nan 8.310 nan 0.000 0.423 63 L N 2.046 123.001 121.223 -0.445 0.000 3.441 63 L HA 0.360 4.700 4.340 -0.000 0.000 0.363 63 L C -0.888 175.880 176.870 -0.171 0.000 1.333 63 L CA -0.398 54.232 54.840 -0.350 0.000 0.926 63 L CB 0.263 42.071 42.059 -0.419 0.000 1.304 63 L HN 0.645 nan 8.230 nan 0.000 0.596 77 R N -0.356 120.245 120.500 0.167 0.000 4.495 77 R HA 0.598 4.938 4.340 -0.000 0.000 0.211 77 R C -0.639 175.760 176.300 0.164 0.000 0.884 77 R CA -0.097 56.087 56.100 0.140 0.000 0.622 77 R CB -0.091 30.266 30.300 0.095 0.000 1.902 77 R HN 0.843 nan 8.270 nan 0.000 0.356 78 S N 1.450 117.227 115.700 0.128 0.000 3.159 78 S HA -0.120 4.350 4.470 -0.000 0.000 0.375 78 S C -0.550 174.170 174.600 0.200 0.000 1.068 78 S CA 0.173 58.463 58.200 0.149 0.000 1.678 78 S CB -0.673 62.585 63.200 0.097 0.000 1.160 78 S HN 0.343 nan 8.310 nan 0.000 0.605 79 W N 6.794 128.133 121.300 0.065 0.000 2.435 79 W HA 0.094 4.754 4.660 -0.000 0.000 0.337 79 W C 0.489 177.041 176.519 0.055 0.000 1.300 79 W CA -0.177 57.213 57.345 0.075 0.000 1.298 79 W CB 0.335 29.844 29.460 0.081 0.000 1.217 79 W HN 0.585 nan 8.180 nan 0.000 0.565 80 R N 6.627 126.731 120.500 -0.660 0.000 2.596 80 R HA 0.402 4.742 4.340 -0.000 0.000 0.267 80 R C -1.751 173.649 176.300 -1.499 0.000 1.026 80 R CA -1.650 54.029 56.100 -0.701 0.000 1.087 80 R CB 0.627 30.687 30.300 -0.399 0.000 1.132 80 R HN 0.282 nan 8.270 nan 0.000 0.531 81 P HA 0.024 nan 4.420 nan 0.000 0.335 81 P C -1.884 175.159 177.300 -0.428 0.000 1.379 81 P CA -0.403 62.352 63.100 -0.577 0.000 0.794 81 P CB -0.300 31.313 31.700 -0.144 0.000 1.849 82 P HA -0.110 nan 4.420 nan 0.000 0.203 82 P C 0.594 177.821 177.300 -0.121 0.000 1.211 82 P CA 1.402 64.441 63.100 -0.102 0.000 0.913 82 P CB -0.333 31.352 31.700 -0.025 0.000 0.745 83 Q N -1.647 118.106 119.800 -0.079 0.000 2.097 83 Q HA -0.265 4.075 4.340 -0.000 0.000 0.148 83 Q C 1.447 177.412 176.000 -0.058 0.000 1.026 83 Q CA 1.520 57.282 55.803 -0.068 0.000 1.406 83 Q CB -2.674 26.011 28.738 -0.089 0.000 1.450 83 Q HN 0.452 nan 8.270 nan 0.000 0.882 84 A N 0.831 123.610 122.820 -0.068 0.000 2.223 84 A HA 0.361 4.681 4.320 -0.000 0.000 0.222 84 A C 1.818 179.385 177.584 -0.030 0.000 1.317 84 A CA 0.874 52.879 52.037 -0.053 0.000 0.985 84 A CB -0.833 18.130 19.000 -0.061 0.000 0.858 84 A HN 0.591 nan 8.150 nan 0.000 0.496 85 G N -0.428 108.358 108.800 -0.025 0.000 2.545 85 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.222 85 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.222 85 G C 0.537 175.430 174.900 -0.012 0.000 1.126 85 G CA 1.135 46.227 45.100 -0.013 0.000 0.754 85 G HN 0.515 nan 8.290 nan 0.000 0.583 86 D N -0.953 119.437 120.400 -0.017 0.000 2.323 86 D HA 0.440 5.080 4.640 -0.000 0.000 0.242 86 D C -0.175 176.112 176.300 -0.023 0.000 1.347 86 D CA -0.318 53.673 54.000 -0.016 0.000 0.988 86 D CB 1.195 41.987 40.800 -0.013 0.000 1.314 86 D HN 0.116 nan 8.370 nan 0.000 0.564 87 R N 0.159 120.644 120.500 -0.025 0.000 2.870 87 R HA 0.480 4.820 4.340 -0.000 0.000 0.262 87 R C -0.127 176.156 176.300 -0.028 0.000 1.112 87 R CA -0.686 55.395 56.100 -0.032 0.000 0.976 87 R CB 1.402 31.675 30.300 -0.045 0.000 1.261 87 R HN 0.150 nan 8.270 nan 0.000 0.453 88 S N 0.605 116.284 115.700 -0.034 0.000 2.596 88 S HA 0.415 4.885 4.470 -0.000 0.000 0.260 88 S C -0.589 173.991 174.600 -0.034 0.000 1.336 88 S CA -0.256 57.923 58.200 -0.034 0.000 0.993 88 S CB 0.211 63.385 63.200 -0.043 0.000 0.923 88 S HN 0.397 nan 8.310 nan 0.000 0.567 89 L N -1.883 119.323 121.223 -0.029 0.000 2.868 89 L HA 0.450 4.790 4.340 -0.000 0.000 0.235 89 L C 0.141 177.013 176.870 0.004 0.000 0.993 89 L CA -0.700 54.129 54.840 -0.018 0.000 1.070 89 L CB -0.251 41.809 42.059 0.002 0.000 1.371 89 L HN 0.585 nan 8.230 nan 0.000 0.554 90 A N 0.375 123.182 122.820 -0.021 0.000 2.207 90 A HA -0.036 4.284 4.320 -0.000 0.000 0.205 90 A C 1.444 179.115 177.584 0.145 0.000 1.310 90 A CA 0.913 52.971 52.037 0.037 0.000 0.926 90 A CB -0.557 18.419 19.000 -0.041 0.000 0.778 90 A HN 0.841 nan 8.150 nan 0.000 0.497 91 D N -0.236 120.236 120.400 0.120 0.000 2.355 91 D HA -0.082 4.558 4.640 -0.000 0.000 0.253 91 D C -0.591 175.860 176.300 0.252 0.000 1.187 91 D CA 0.040 54.149 54.000 0.181 0.000 0.900 91 D CB -0.313 40.546 40.800 0.099 0.000 0.915 91 D HN 0.265 nan 8.370 nan 0.000 0.516 92 D N 0.565 121.113 120.400 0.246 0.000 2.813 92 D HA 0.015 4.655 4.640 -0.000 0.000 0.248 92 D C -0.440 175.643 176.300 -0.361 0.000 1.254 92 D CA 0.377 54.341 54.000 -0.059 0.000 0.921 92 D CB -0.445 40.243 40.800 -0.187 0.000 1.118 92 D HN 0.375 nan 8.370 nan 0.000 0.450 93 Y N -0.664 119.650 120.300 0.023 0.000 2.889 93 Y HA 0.239 4.789 4.550 -0.000 0.000 0.317 93 Y C 0.248 176.186 175.900 0.062 0.000 1.414 93 Y CA -1.415 56.706 58.100 0.034 0.000 1.091 93 Y CB 0.941 39.403 38.460 0.003 0.000 1.358 93 Y HN -0.205 nan 8.280 nan 0.000 0.487 94 D N 0.166 120.732 120.400 0.276 0.000 2.945 94 D HA 0.181 4.821 4.640 -0.000 0.000 0.366 94 D C -1.230 175.219 176.300 0.247 0.000 1.352 94 D CA 0.030 54.183 54.000 0.254 0.000 0.810 94 D CB 0.839 41.824 40.800 0.309 0.000 1.170 94 D HN 0.660 nan 8.370 nan 0.000 0.461 95 Y N 0.040 120.304 120.300 -0.060 0.000 1.899 95 Y HA 0.098 4.648 4.550 -0.000 0.000 0.308 95 Y C -2.440 173.313 175.900 -0.245 0.000 1.199 95 Y CA -0.789 57.174 58.100 -0.229 0.000 1.778 95 Y CB -0.028 38.043 38.460 -0.648 0.000 1.253 95 Y HN -0.099 nan 8.280 nan 0.000 0.373 96 V N 7.538 127.568 119.914 0.194 0.000 2.483 96 V HA 0.488 4.608 4.120 -0.000 0.000 0.297 96 V C 0.022 176.145 176.094 0.049 0.000 1.027 96 V CA -0.313 62.000 62.300 0.022 0.000 0.855 96 V CB 1.759 33.566 31.823 -0.025 0.000 0.995 96 V HN 0.754 nan 8.190 nan 0.000 0.424 97 M N 3.566 123.106 119.600 -0.100 0.000 2.686 97 M HA 0.652 5.132 4.480 -0.000 0.000 0.262 97 M C -1.190 175.062 176.300 -0.080 0.000 1.139 97 M CA -0.745 54.462 55.300 -0.155 0.000 0.928 97 M CB 1.525 33.809 32.600 -0.527 0.000 1.482 97 M HN 0.592 nan 8.290 nan 0.000 0.545 98 Y N -0.690 119.524 120.300 -0.144 0.000 2.521 98 Y HA 0.655 5.205 4.550 -0.000 0.000 0.332 98 Y C -0.852 175.289 175.900 0.402 0.000 1.121 98 Y CA -0.968 57.112 58.100 -0.033 0.000 1.037 98 Y CB 1.542 39.856 38.460 -0.242 0.000 1.330 98 Y HN 0.726 nan 8.280 nan 0.000 0.452 99 G N 1.566 110.770 108.800 0.674 0.000 2.570 99 G HA2 0.550 4.510 3.960 -0.000 0.000 0.310 99 G HA3 0.550 4.510 3.960 -0.000 0.000 0.310 99 G C -1.711 173.250 174.900 0.101 0.000 1.266 99 G CA -0.636 44.606 45.100 0.236 0.000 0.825 99 G HN 0.567 nan 8.290 nan 0.000 0.483 100 T N 0.019 114.554 114.554 -0.032 0.000 2.906 100 T HA 0.697 5.047 4.350 -0.000 0.000 0.295 100 T C -0.179 174.456 174.700 -0.107 0.000 1.061 100 T CA 0.203 62.304 62.100 0.001 0.000 1.000 100 T CB 1.742 70.571 68.868 -0.064 0.000 1.103 100 T HN 1.265 nan 8.240 nan 0.000 0.486 101 A N 1.798 124.464 122.820 -0.258 0.000 2.276 101 A HA 0.603 4.923 4.320 -0.000 0.000 0.300 101 A C 0.304 177.865 177.584 -0.037 0.000 1.235 101 A CA -0.582 51.088 52.037 -0.612 0.000 0.867 101 A CB -0.177 18.335 19.000 -0.814 0.000 1.137 101 A HN 1.046 nan 8.150 nan 0.000 0.527 102 Y N 1.757 121.919 120.300 -0.230 0.000 2.351 102 Y HA 0.486 5.036 4.550 0.000 0.000 0.291 102 Y C 0.959 176.865 175.900 0.009 0.000 1.153 102 Y CA -0.067 57.977 58.100 -0.093 0.000 1.193 102 Y CB -0.151 38.226 38.460 -0.139 0.000 1.187 102 Y HN 0.402 nan 8.280 nan 0.000 0.524 103 K N 0.574 120.730 120.400 -0.406 0.000 2.130 103 K HA 0.313 4.633 4.320 -0.000 0.000 0.268 103 K C -1.774 174.705 176.600 -0.202 0.000 0.983 103 K CA -0.703 55.444 56.287 -0.233 0.000 0.893 103 K CB 0.643 32.803 32.500 -0.567 0.000 1.066 103 K HN 0.245 nan 8.250 nan 0.000 0.450 104 F N 1.996 121.911 119.950 -0.058 0.000 2.831 104 F HA 0.225 4.752 4.527 -0.000 0.000 0.355 104 F C 0.255 176.055 175.800 0.001 0.000 1.341 104 F CA -0.606 57.379 58.000 -0.025 0.000 1.201 104 F CB 0.300 39.276 39.000 -0.039 0.000 1.058 104 F HN 0.597 nan 8.300 nan 0.000 0.514 105 E N 1.548 121.794 120.200 0.078 0.000 2.534 105 E HA -0.075 4.275 4.350 -0.000 0.000 0.264 105 E C -0.322 176.304 176.600 0.044 0.000 0.981 105 E CA 0.419 56.865 56.400 0.077 0.000 0.948 105 E CB 0.578 30.367 29.700 0.147 0.000 0.934 105 E HN 0.401 nan 8.360 nan 0.000 0.459 106 E N 3.379 123.602 120.200 0.039 0.000 2.173 106 E HA 0.146 4.496 4.350 -0.000 0.000 0.249 106 E C -0.694 175.914 176.600 0.014 0.000 0.923 106 E CA -0.448 55.965 56.400 0.022 0.000 0.754 106 E CB 1.264 30.981 29.700 0.027 0.000 1.177 106 E HN 0.333 nan 8.360 nan 0.000 0.430 107 V N 3.186 123.103 119.914 0.004 0.000 2.031 107 V HA -0.097 4.023 4.120 -0.000 0.000 0.269 107 V C 0.540 176.636 176.094 0.004 0.000 1.799 107 V CA 0.184 62.487 62.300 0.004 0.000 1.717 107 V CB -2.411 29.408 31.823 -0.006 0.000 1.518 107 V HN 0.847 nan 8.190 nan 0.000 0.499 108 S N 0.349 116.054 115.700 0.007 0.000 3.117 108 S HA -0.319 4.151 4.470 -0.000 0.000 0.639 108 S C 0.646 175.249 174.600 0.006 0.000 2.869 108 S CA 1.062 59.267 58.200 0.008 0.000 3.055 108 S CB -0.460 62.745 63.200 0.009 0.000 0.329 108 S HN 1.240 nan 8.310 nan 0.000 1.794 109 K N 0.099 120.504 120.400 0.007 0.000 1.957 109 K HA -0.318 4.002 4.320 -0.000 0.000 0.155 109 K C 0.394 176.997 176.600 0.006 0.000 1.342 109 K CA 2.123 58.415 56.287 0.008 0.000 0.382 109 K CB -1.840 30.665 32.500 0.009 0.000 0.664 109 K HN 1.114 nan 8.250 nan 0.000 0.799 110 D N 0.809 121.211 120.400 0.004 0.000 2.503 110 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 110 D C 0.177 176.464 176.300 -0.021 0.000 1.183 110 D CA -0.089 53.910 54.000 -0.002 0.000 0.827 110 D CB 0.104 40.908 40.800 0.007 0.000 1.034 110 D HN 0.225 nan 8.370 nan 0.000 0.510 111 L N 1.782 122.994 121.223 -0.018 0.000 2.261 111 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 111 L C -0.136 176.708 176.870 -0.043 0.000 1.059 111 L CA -0.371 54.448 54.840 -0.036 0.000 0.816 111 L CB 1.585 43.634 42.059 -0.016 0.000 1.191 111 L HN 0.002 nan 8.230 nan 0.000 0.431 112 I N 2.922 123.449 120.570 -0.072 0.000 2.433 112 I HA 0.671 4.841 4.170 -0.000 0.000 0.292 112 I C -0.309 175.740 176.117 -0.114 0.000 1.001 112 I CA -0.357 60.904 61.300 -0.064 0.000 1.119 112 I CB 1.691 39.673 38.000 -0.030 0.000 1.289 112 I HN 0.649 nan 8.210 nan 0.000 0.438 113 A N 6.980 129.719 122.820 -0.135 0.000 2.350 113 A HA 0.795 5.115 4.320 -0.000 0.000 0.324 113 A C -0.977 176.397 177.584 -0.350 0.000 1.118 113 A CA -0.512 51.376 52.037 -0.247 0.000 0.783 113 A CB 1.551 20.382 19.000 -0.281 0.000 1.236 113 A HN 0.584 nan 8.150 nan 0.000 0.457 114 V N -0.773 118.852 119.914 -0.482 0.000 2.864 114 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 114 V C -1.252 174.473 176.094 -0.614 0.000 1.073 114 V CA -0.963 60.938 62.300 -0.665 0.000 0.956 114 V CB 1.210 32.540 31.823 -0.822 0.000 1.023 114 V HN 0.706 nan 8.190 nan 0.000 0.435 115 Y N 1.807 121.670 120.300 -0.727 0.000 2.393 115 Y HA 0.773 5.323 4.550 -0.000 0.000 0.341 115 Y C -0.689 174.796 175.900 -0.692 0.000 0.988 115 Y CA -0.656 57.018 58.100 -0.710 0.000 1.078 115 Y CB 1.983 39.718 38.460 -1.208 0.000 1.203 115 Y HN 0.679 nan 8.280 nan 0.000 0.453 116 Y N 0.569 120.761 120.300 -0.179 0.000 2.462 116 Y HA 0.565 5.115 4.550 -0.000 0.000 0.346 116 Y C -0.193 175.534 175.900 -0.287 0.000 0.976 116 Y CA -0.763 57.218 58.100 -0.199 0.000 1.044 116 Y CB 2.558 40.833 38.460 -0.308 0.000 1.230 116 Y HN 0.499 nan 8.280 nan 0.000 0.455 117 S N 3.077 118.586 115.700 -0.319 0.000 2.557 117 S HA 0.672 5.142 4.470 -0.000 0.000 0.291 117 S C -1.655 172.542 174.600 -0.671 0.000 1.116 117 S CA -0.538 57.389 58.200 -0.456 0.000 0.992 117 S CB 0.231 63.233 63.200 -0.330 0.000 1.028 117 S HN 0.446 nan 8.310 nan 0.000 0.484 118 F N 2.934 122.912 119.950 0.048 0.000 2.359 118 F HA 0.446 4.973 4.527 -0.000 0.000 0.370 118 F C 1.380 177.156 175.800 -0.039 0.000 1.077 118 F CA -0.617 57.387 58.000 0.007 0.000 1.136 118 F CB 0.958 39.982 39.000 0.039 0.000 1.387 118 F HN 0.877 nan 8.300 nan 0.000 0.468 119 G N 1.742 110.541 108.800 -0.002 0.000 2.385 119 G HA2 0.078 4.038 3.960 -0.000 0.000 0.284 119 G HA3 0.078 4.038 3.960 -0.000 0.000 0.284 119 G C 0.953 175.838 174.900 -0.025 0.000 0.899 119 G CA 0.812 45.887 45.100 -0.042 0.000 1.204 119 G HN 1.484 nan 8.290 nan 0.000 0.486 120 G N -0.491 108.283 108.800 -0.044 0.000 3.178 120 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.200 120 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.200 120 G C 0.541 175.448 174.900 0.013 0.000 1.831 120 G CA -0.263 44.820 45.100 -0.029 0.000 1.470 120 G HN 1.212 nan 8.290 nan 0.000 0.591 121 L N 2.785 124.055 121.223 0.078 0.000 2.584 121 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 121 L C 1.017 177.995 176.870 0.180 0.000 1.195 121 L CA 0.127 55.059 54.840 0.154 0.000 0.920 121 L CB 0.056 42.255 42.059 0.234 0.000 1.173 121 L HN 0.302 nan 8.230 nan 0.000 0.489 122 L N 4.464 125.769 121.223 0.137 0.000 2.544 122 L HA 0.707 5.047 4.340 -0.000 0.000 0.256 122 L C -0.017 176.949 176.870 0.159 0.000 1.097 122 L CA -0.661 54.251 54.840 0.120 0.000 0.812 122 L CB 1.578 43.738 42.059 0.168 0.000 1.440 122 L HN 0.653 nan 8.230 nan 0.000 0.496 123 M N 0.806 120.481 119.600 0.126 0.000 2.484 123 M HA 0.338 4.818 4.480 -0.000 0.000 0.292 123 M C -2.069 174.190 176.300 -0.070 0.000 1.123 123 M CA -0.526 54.813 55.300 0.066 0.000 0.910 123 M CB 2.213 34.909 32.600 0.160 0.000 1.782 123 M HN 0.568 nan 8.290 nan 0.000 0.512 124 R N 3.328 123.717 120.500 -0.185 0.000 2.575 124 R HA 0.734 5.074 4.340 -0.000 0.000 0.293 124 R C -2.241 173.871 176.300 -0.313 0.000 0.983 124 R CA -0.621 55.236 56.100 -0.406 0.000 0.887 124 R CB 2.135 32.111 30.300 -0.540 0.000 1.184 124 R HN 0.755 nan 8.270 nan 0.000 0.445 125 L N 2.173 123.192 121.223 -0.341 0.000 2.313 125 L HA 0.606 4.946 4.340 -0.000 0.000 0.268 125 L C -0.585 176.174 176.870 -0.185 0.000 1.010 125 L CA -0.208 54.480 54.840 -0.253 0.000 0.814 125 L CB 1.822 43.678 42.059 -0.339 0.000 1.304 125 L HN 0.722 nan 8.230 nan 0.000 0.441 126 E N -0.203 119.972 120.200 -0.041 0.000 2.440 126 E HA 0.810 5.160 4.350 -0.000 0.000 0.263 126 E C -0.193 176.413 176.600 0.011 0.000 0.938 126 E CA 0.079 56.471 56.400 -0.014 0.000 0.831 126 E CB 1.634 31.362 29.700 0.047 0.000 1.456 126 E HN 0.857 nan 8.360 nan 0.000 0.427 127 G N 1.339 110.111 108.800 -0.047 0.000 2.826 127 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.233 127 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.233 127 G C -0.310 174.289 174.900 -0.502 0.000 1.296 127 G CA 0.096 45.055 45.100 -0.234 0.000 1.001 127 G HN 0.925 nan 8.290 nan 0.000 0.576 128 N N -1.127 116.887 118.700 -1.144 0.000 3.868 128 N HA 0.015 4.755 4.740 -0.000 0.000 0.107 128 N C 0.133 175.342 175.510 -0.501 0.000 0.831 128 N CA 0.775 53.470 53.050 -0.591 0.000 3.220 128 N CB -0.648 37.700 38.487 -0.232 0.000 1.254 128 N HN 0.774 nan 8.380 nan 0.000 0.810 129 Y N -1.169 119.198 120.300 0.111 0.000 2.425 129 Y HA 0.452 5.002 4.550 -0.000 0.000 0.261 129 Y C 0.968 176.936 175.900 0.114 0.000 1.084 129 Y CA -0.460 57.694 58.100 0.090 0.000 1.248 129 Y CB 0.093 38.590 38.460 0.062 0.000 1.270 129 Y HN -0.066 nan 8.280 nan 0.000 0.524 130 R N 1.854 122.471 120.500 0.195 0.000 3.732 130 R HA 0.172 4.512 4.340 -0.000 0.000 0.258 130 R C 0.638 177.025 176.300 0.144 0.000 1.661 130 R CA -0.213 56.020 56.100 0.221 0.000 1.424 130 R CB -1.193 29.276 30.300 0.282 0.000 1.308 130 R HN 0.374 nan 8.270 nan 0.000 0.634 131 N N 0.074 118.840 118.700 0.109 0.000 2.166 131 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 131 N C 0.742 176.302 175.510 0.083 0.000 1.019 131 N CA 1.185 54.283 53.050 0.080 0.000 0.856 131 N CB 0.250 38.777 38.487 0.067 0.000 0.993 131 N HN 0.309 nan 8.380 nan 0.000 0.426 132 L N 0.238 121.516 121.223 0.092 0.000 3.014 132 L HA 0.230 4.570 4.340 -0.000 0.000 0.263 132 L C 0.924 177.853 176.870 0.099 0.000 1.207 132 L CA -0.122 54.766 54.840 0.080 0.000 1.017 132 L CB 0.263 42.361 42.059 0.065 0.000 1.360 132 L HN 0.026 nan 8.230 nan 0.000 0.560 133 N N -0.603 118.176 118.700 0.132 0.000 2.905 133 N HA 0.077 4.817 4.740 -0.000 0.000 0.237 133 N C 0.510 176.133 175.510 0.189 0.000 1.017 133 N CA 0.082 53.226 53.050 0.156 0.000 1.127 133 N CB 0.313 38.910 38.487 0.184 0.000 1.608 133 N HN 0.077 nan 8.380 nan 0.000 0.522 134 N N 2.780 121.619 118.700 0.231 0.000 2.598 134 N HA 0.045 4.785 4.740 -0.000 0.000 0.300 134 N C -0.435 175.281 175.510 0.343 0.000 1.224 134 N CA 0.180 53.408 53.050 0.297 0.000 1.125 134 N CB -0.516 38.145 38.487 0.290 0.000 1.468 134 N HN 0.202 nan 8.380 nan 0.000 0.504 135 L N 1.733 123.104 121.223 0.247 0.000 2.482 135 L HA -0.010 4.330 4.340 -0.000 0.000 0.273 135 L C 1.533 178.503 176.870 0.166 0.000 1.228 135 L CA 0.323 55.245 54.840 0.137 0.000 0.827 135 L CB 0.436 42.557 42.059 0.103 0.000 1.099 135 L HN 0.121 nan 8.230 nan 0.000 0.494 136 K N -0.042 120.242 120.400 -0.193 0.000 2.476 136 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 136 K C -0.033 176.535 176.600 -0.053 0.000 1.025 136 K CA 0.010 56.030 56.287 -0.444 0.000 1.138 136 K CB -0.445 31.396 32.500 -1.098 0.000 0.860 136 K HN 0.555 nan 8.250 nan 0.000 0.515 137 Q N 0.564 120.397 119.800 0.055 0.000 2.474 137 Q HA 0.004 4.344 4.340 -0.000 0.000 0.256 137 Q C 0.877 176.964 176.000 0.145 0.000 1.048 137 Q CA -0.186 55.672 55.803 0.092 0.000 0.922 137 Q CB 0.653 29.464 28.738 0.122 0.000 1.288 137 Q HN 0.007 nan 8.270 nan 0.000 0.484 138 E N 2.047 122.319 120.200 0.120 0.000 2.031 138 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 138 E C 0.031 176.778 176.600 0.245 0.000 0.994 138 E CA 0.645 57.118 56.400 0.121 0.000 0.800 138 E CB -0.204 29.535 29.700 0.065 0.000 0.752 138 E HN 0.696 nan 8.360 nan 0.000 0.447 139 N N 0.653 119.522 118.700 0.281 0.000 2.189 139 N HA -0.038 4.702 4.740 -0.000 0.000 0.243 139 N C -0.803 174.965 175.510 0.429 0.000 1.235 139 N CA 1.710 54.989 53.050 0.382 0.000 0.843 139 N CB 0.214 38.875 38.487 0.290 0.000 1.089 139 N HN 0.334 nan 8.380 nan 0.000 0.454 140 A N 2.138 125.187 122.820 0.382 0.000 0.791 140 A HA 0.120 4.440 4.320 -0.000 0.000 0.178 140 A C -1.740 175.963 177.584 0.197 0.000 1.081 140 A CA -0.695 51.534 52.037 0.320 0.000 0.850 140 A CB -1.315 17.969 19.000 0.472 0.000 0.345 140 A HN 0.443 nan 8.150 nan 0.000 0.449 141 Y N 1.107 121.365 120.300 -0.070 0.000 2.313 141 Y HA 0.616 5.166 4.550 -0.000 0.000 0.332 141 Y C 0.455 176.245 175.900 -0.182 0.000 1.071 141 Y CA -0.678 57.325 58.100 -0.161 0.000 1.169 141 Y CB 1.297 39.592 38.460 -0.275 0.000 1.192 141 Y HN 0.701 nan 8.280 nan 0.000 0.487 142 L N 4.534 125.668 121.223 -0.148 0.000 2.325 142 L HA 0.692 5.032 4.340 -0.000 0.000 0.279 142 L C -1.418 175.236 176.870 -0.360 0.000 1.054 142 L CA -0.495 54.157 54.840 -0.313 0.000 0.804 142 L CB 0.875 42.594 42.059 -0.568 0.000 1.200 142 L HN 0.493 nan 8.230 nan 0.000 0.436 143 L N 5.467 126.438 121.223 -0.420 0.000 2.409 143 L HA 0.658 4.998 4.340 -0.000 0.000 0.262 143 L C -0.976 175.642 176.870 -0.420 0.000 0.992 143 L CA -0.286 54.205 54.840 -0.582 0.000 0.817 143 L CB 1.926 43.281 42.059 -1.174 0.000 1.350 143 L HN 0.388 nan 8.230 nan 0.000 0.411 144 I N 1.713 122.129 120.570 -0.257 0.000 2.607 144 I HA 0.682 4.852 4.170 -0.000 0.000 0.290 144 I C -0.757 175.490 176.117 0.217 0.000 1.129 144 I CA -0.687 60.563 61.300 -0.083 0.000 1.042 144 I CB 2.221 39.927 38.000 -0.490 0.000 1.242 144 I HN 0.714 nan 8.210 nan 0.000 0.421 145 R N 4.945 125.621 120.500 0.293 0.000 2.795 145 R HA 0.899 5.239 4.340 -0.000 0.000 0.275 145 R C -0.478 175.938 176.300 0.193 0.000 0.981 145 R CA -0.882 55.349 56.100 0.218 0.000 0.917 145 R CB 2.681 32.980 30.300 -0.002 0.000 1.202 145 R HN 0.764 nan 8.270 nan 0.000 0.469 146 R N 0.000 120.607 120.500 0.178 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.181 56.100 0.135 0.000 0.921 146 R CB 0.000 30.356 30.300 0.093 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535