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 1q77_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXKVLLVL TDAYSDcEKA ITYAVNFSEK LGAELDILAV LEDVYNLERA DATA SEQUENCE NVTFGLPFPP EIKEESKKRI ERRLREVWEK LTGSTEIPGV EYRIGPLSEE DATA SEQUENCE VKKFVEGKGY ELVVWAcYPS AYLCKVIDGL NLASLIVK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 -1 N N 1.369 120.071 118.700 0.003 0.000 2.535 -1 N HA 0.301 5.041 4.740 -0.001 0.000 0.203 -1 N C 0.534 176.053 175.510 0.016 0.000 1.301 -1 N CA 0.754 53.809 53.050 0.008 0.000 0.859 -1 N CB -0.408 38.084 38.487 0.007 0.000 1.055 -1 N HN 0.746 nan 8.380 nan 0.000 0.457 3 V N 2.854 122.914 119.914 0.243 0.000 2.680 3 V HA 0.570 4.690 4.120 -0.001 0.000 0.309 3 V C -0.907 175.175 176.094 -0.020 0.000 1.052 3 V CA -1.018 61.342 62.300 0.099 0.000 0.908 3 V CB 1.973 33.798 31.823 0.002 0.000 1.001 3 V HN 0.618 nan 8.190 nan 0.000 0.431 4 L N 4.341 125.378 121.223 -0.311 0.000 2.356 4 L HA 0.707 5.046 4.340 -0.001 0.000 0.277 4 L C -1.001 175.608 176.870 -0.434 0.000 0.996 4 L CA -0.460 54.065 54.840 -0.524 0.000 0.822 4 L CB 1.614 43.054 42.059 -1.032 0.000 1.256 4 L HN 0.662 nan 8.230 nan 0.000 0.413 5 L N 6.352 127.381 121.223 -0.324 0.000 2.257 5 L HA 0.579 4.918 4.340 -0.001 0.000 0.290 5 L C -1.072 175.598 176.870 -0.333 0.000 1.044 5 L CA -0.092 54.580 54.840 -0.279 0.000 0.810 5 L CB 1.414 43.401 42.059 -0.120 0.000 1.193 5 L HN 0.412 nan 8.230 nan 0.000 0.425 6 V N 6.781 126.459 119.914 -0.394 0.000 2.333 6 V HA 0.370 4.489 4.120 -0.001 0.000 0.274 6 V C 0.014 176.009 176.094 -0.166 0.000 1.028 6 V CA -0.519 61.561 62.300 -0.367 0.000 0.851 6 V CB 1.052 32.543 31.823 -0.554 0.000 1.000 6 V HN 0.537 nan 8.190 nan 0.000 0.456 7 L N 4.274 125.418 121.223 -0.132 0.000 2.360 7 L HA 0.701 5.041 4.340 -0.001 0.000 0.271 7 L C 0.406 177.290 176.870 0.023 0.000 1.057 7 L CA 0.556 55.385 54.840 -0.019 0.000 0.803 7 L CB 1.877 43.919 42.059 -0.028 0.000 1.207 7 L HN 0.674 nan 8.230 nan 0.000 0.445 8 T N -0.460 114.172 114.554 0.130 0.000 2.916 8 T HA 0.220 4.570 4.350 -0.001 0.000 0.292 8 T C 0.521 175.338 174.700 0.196 0.000 1.055 8 T CA -0.478 61.735 62.100 0.189 0.000 1.009 8 T CB 1.202 70.290 68.868 0.368 0.000 1.118 8 T HN 0.675 nan 8.240 nan 0.000 0.497 9 D N 1.587 122.099 120.400 0.187 0.000 2.075 9 D HA -0.058 4.582 4.640 -0.001 0.000 0.196 9 D C 2.092 178.460 176.300 0.112 0.000 0.985 9 D CA 1.657 55.746 54.000 0.148 0.000 0.834 9 D CB -0.237 40.652 40.800 0.149 0.000 0.987 9 D HN 0.613 nan 8.370 nan 0.000 0.452 10 A N 0.233 123.120 122.820 0.112 0.000 1.859 10 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 10 A C 0.738 178.136 177.584 -0.310 0.000 1.198 10 A CA 1.247 53.211 52.037 -0.123 0.000 0.629 10 A CB -1.191 17.690 19.000 -0.199 0.000 0.830 10 A HN 0.382 nan 8.150 nan 0.000 0.446 11 Y N 0.686 121.074 120.300 0.146 0.000 2.627 11 Y HA 0.375 4.924 4.550 -0.001 0.000 0.347 11 Y C 1.523 177.482 175.900 0.099 0.000 1.099 11 Y CA 0.045 58.210 58.100 0.108 0.000 1.408 11 Y CB 0.338 38.866 38.460 0.113 0.000 1.247 11 Y HN 0.307 nan 8.280 nan 0.000 0.506 12 S N 1.864 117.631 115.700 0.112 0.000 2.404 12 S HA -0.149 4.321 4.470 -0.001 0.000 0.191 12 S C 0.554 175.223 174.600 0.115 0.000 1.254 12 S CA 0.605 58.863 58.200 0.097 0.000 1.821 12 S CB -0.486 62.745 63.200 0.052 0.000 0.822 12 S HN 0.862 nan 8.310 nan 0.000 0.370 13 D N 1.347 121.802 120.400 0.092 0.000 2.659 13 D HA -0.087 4.552 4.640 -0.001 0.000 0.275 13 D C -0.423 175.940 176.300 0.104 0.000 1.407 13 D CA 0.216 54.268 54.000 0.087 0.000 1.033 13 D CB -0.902 39.939 40.800 0.070 0.000 1.139 13 D HN 0.300 nan 8.370 nan 0.000 0.565 14 c N 3.609 122.273 118.600 0.107 0.000 3.517 14 c HA 0.154 4.723 4.570 -0.001 0.000 0.202 14 c C 1.326 175.477 174.090 0.102 0.000 1.370 14 c CA -0.693 55.703 56.329 0.111 0.000 1.308 14 c CB -0.895 41.695 42.510 0.132 0.000 1.840 14 c HN 0.765 nan 8.230 nan 0.000 0.525 15 E N 1.684 121.935 120.200 0.086 0.000 2.046 15 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 15 E C 1.886 178.531 176.600 0.075 0.000 0.982 15 E CA 1.212 57.657 56.400 0.074 0.000 0.800 15 E CB 0.138 29.870 29.700 0.053 0.000 0.756 15 E HN 0.699 nan 8.360 nan 0.000 0.449 16 K N 0.269 120.722 120.400 0.088 0.000 2.044 16 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 16 K C 2.200 178.938 176.600 0.231 0.000 1.049 16 K CA 1.375 57.734 56.287 0.121 0.000 0.927 16 K CB -0.255 32.340 32.500 0.158 0.000 0.713 16 K HN 0.169 nan 8.250 nan 0.000 0.443 17 A N 1.585 124.531 122.820 0.210 0.000 1.858 17 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 17 A C 2.130 179.812 177.584 0.164 0.000 1.190 17 A CA 1.490 53.649 52.037 0.204 0.000 0.617 17 A CB -0.700 18.371 19.000 0.119 0.000 0.827 17 A HN 0.226 nan 8.150 nan 0.000 0.443 18 I N -0.303 120.339 120.570 0.120 0.000 2.335 18 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 18 I C 2.482 178.623 176.117 0.040 0.000 1.129 18 I CA 1.651 63.013 61.300 0.104 0.000 1.402 18 I CB -0.815 37.266 38.000 0.135 0.000 1.069 18 I HN 0.266 nan 8.210 nan 0.000 0.424 19 T N 0.049 114.621 114.554 0.030 0.000 2.701 19 T HA -0.187 4.163 4.350 -0.001 0.000 0.263 19 T C 1.796 176.482 174.700 -0.022 0.000 1.040 19 T CA 1.491 63.554 62.100 -0.061 0.000 1.147 19 T CB -0.458 68.347 68.868 -0.105 0.000 0.865 19 T HN 0.233 nan 8.240 nan 0.000 0.426 20 Y N 1.648 121.966 120.300 0.031 0.000 2.114 20 Y HA -0.179 4.370 4.550 -0.001 0.000 0.282 20 Y C 2.781 178.774 175.900 0.155 0.000 1.165 20 Y CA 1.141 59.324 58.100 0.138 0.000 1.148 20 Y CB -0.785 37.736 38.460 0.102 0.000 0.972 20 Y HN 0.205 nan 8.280 nan 0.000 0.504 21 A N -0.262 122.639 122.820 0.135 0.000 1.873 21 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 21 A C 2.412 180.025 177.584 0.048 0.000 1.193 21 A CA 2.354 54.399 52.037 0.013 0.000 0.629 21 A CB -1.367 17.641 19.000 0.013 0.000 0.826 21 A HN 0.260 nan 8.150 nan 0.000 0.447 22 V N 0.869 120.698 119.914 -0.140 0.000 2.255 22 V HA -0.365 3.755 4.120 -0.001 0.000 0.247 22 V C 2.178 178.205 176.094 -0.112 0.000 1.051 22 V CA 2.410 64.490 62.300 -0.368 0.000 1.018 22 V CB -1.278 30.157 31.823 -0.645 0.000 0.641 22 V HN 0.678 nan 8.190 nan 0.000 0.445 23 N N -0.508 118.185 118.700 -0.011 0.000 2.192 23 N HA -0.207 4.533 4.740 -0.001 0.000 0.188 23 N C 1.768 177.312 175.510 0.057 0.000 1.013 23 N CA 1.444 54.499 53.050 0.008 0.000 0.863 23 N CB -0.257 38.227 38.487 -0.005 0.000 0.990 23 N HN 0.398 nan 8.380 nan 0.000 0.430 24 F N 0.732 120.673 119.950 -0.015 0.000 2.206 24 F HA -0.062 4.465 4.527 -0.001 0.000 0.298 24 F C 2.793 178.601 175.800 0.013 0.000 1.090 24 F CA 0.634 58.643 58.000 0.015 0.000 1.323 24 F CB -0.666 38.356 39.000 0.037 0.000 1.028 24 F HN -0.061 nan 8.300 nan 0.000 0.492 25 S N -0.646 115.175 115.700 0.203 0.000 2.368 25 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 25 S C 2.016 176.660 174.600 0.073 0.000 1.029 25 S CA 1.148 59.431 58.200 0.138 0.000 0.988 25 S CB -0.133 63.156 63.200 0.148 0.000 0.838 25 S HN 0.257 nan 8.310 nan 0.000 0.462 26 E N 1.181 121.394 120.200 0.022 0.000 2.002 26 E HA -0.029 4.321 4.350 -0.001 0.000 0.196 26 E C 2.141 178.730 176.600 -0.020 0.000 0.974 26 E CA 0.917 57.311 56.400 -0.010 0.000 0.853 26 E CB -0.634 29.034 29.700 -0.053 0.000 0.808 26 E HN 0.235 nan 8.360 nan 0.000 0.492 27 K N 0.824 121.194 120.400 -0.051 0.000 2.103 27 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 27 K C 2.032 178.588 176.600 -0.073 0.000 1.048 27 K CA 0.897 57.143 56.287 -0.068 0.000 0.930 27 K CB -0.260 32.181 32.500 -0.100 0.000 0.716 27 K HN 0.092 nan 8.250 nan 0.000 0.444 28 L N -0.390 120.779 121.223 -0.090 0.000 2.653 28 L HA 0.257 4.597 4.340 -0.001 0.000 0.231 28 L C 0.548 177.416 176.870 -0.004 0.000 1.153 28 L CA -0.114 54.676 54.840 -0.083 0.000 0.933 28 L CB -0.326 41.618 42.059 -0.192 0.000 1.175 28 L HN 0.284 nan 8.230 nan 0.000 0.473 29 G N 1.699 110.509 108.800 0.017 0.000 2.395 29 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.292 29 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.292 29 G C 0.286 175.227 174.900 0.069 0.000 0.953 29 G CA 0.440 45.565 45.100 0.041 0.000 1.207 29 G HN 0.523 nan 8.290 nan 0.000 0.503 30 A N -0.069 122.817 122.820 0.109 0.000 2.294 30 A HA 0.775 5.094 4.320 -0.001 0.000 0.330 30 A C 0.494 178.153 177.584 0.126 0.000 1.133 30 A CA -0.320 51.798 52.037 0.136 0.000 0.836 30 A CB 0.889 20.018 19.000 0.215 0.000 1.190 30 A HN 0.598 nan 8.150 nan 0.000 0.492 31 E N 1.648 121.918 120.200 0.116 0.000 1.924 31 E HA 0.307 4.657 4.350 -0.001 0.000 0.261 31 E C -1.124 175.561 176.600 0.143 0.000 1.088 31 E CA -0.463 56.002 56.400 0.109 0.000 0.909 31 E CB 0.147 29.892 29.700 0.076 0.000 1.112 31 E HN 0.531 nan 8.360 nan 0.000 0.425 32 L N 4.383 125.696 121.223 0.151 0.000 2.367 32 L HA 0.250 4.590 4.340 -0.001 0.000 0.275 32 L C -0.684 176.267 176.870 0.135 0.000 1.129 32 L CA 0.402 55.331 54.840 0.149 0.000 0.839 32 L CB 0.843 43.009 42.059 0.178 0.000 1.133 32 L HN 0.376 nan 8.230 nan 0.000 0.453 33 D N 5.334 125.805 120.400 0.118 0.000 2.433 33 D HA 0.504 5.144 4.640 -0.001 0.000 0.236 33 D C -0.599 175.678 176.300 -0.038 0.000 1.026 33 D CA -0.084 53.973 54.000 0.094 0.000 0.884 33 D CB 2.254 43.210 40.800 0.260 0.000 1.384 33 D HN 0.396 nan 8.370 nan 0.000 0.477 34 I N 1.449 121.967 120.570 -0.088 0.000 2.509 34 I HA 0.333 4.502 4.170 -0.001 0.000 0.293 34 I C -0.702 175.216 176.117 -0.331 0.000 1.020 34 I CA -0.775 60.408 61.300 -0.195 0.000 1.088 34 I CB 2.392 40.285 38.000 -0.178 0.000 1.267 34 I HN 0.019 nan 8.210 nan 0.000 0.430 35 L N 5.970 126.930 121.223 -0.439 0.000 2.406 35 L HA 0.761 5.100 4.340 -0.001 0.000 0.272 35 L C -1.070 175.518 176.870 -0.471 0.000 0.980 35 L CA -0.374 54.089 54.840 -0.628 0.000 0.831 35 L CB 1.741 43.242 42.059 -0.929 0.000 1.253 35 L HN 0.748 nan 8.230 nan 0.000 0.406 36 A N 5.563 128.095 122.820 -0.481 0.000 2.285 36 A HA 0.626 4.946 4.320 -0.001 0.000 0.310 36 A C -0.859 176.634 177.584 -0.152 0.000 1.266 36 A CA -0.441 51.425 52.037 -0.285 0.000 0.832 36 A CB 1.253 20.064 19.000 -0.314 0.000 1.163 36 A HN 0.440 nan 8.150 nan 0.000 0.499 37 V N 4.553 124.414 119.914 -0.087 0.000 2.348 37 V HA 0.155 4.274 4.120 -0.001 0.000 0.270 37 V C 0.319 176.454 176.094 0.068 0.000 1.037 37 V CA -0.110 62.171 62.300 -0.033 0.000 0.872 37 V CB 0.925 32.706 31.823 -0.071 0.000 1.002 37 V HN 0.760 nan 8.190 nan 0.000 0.464 38 L N 4.566 125.858 121.223 0.115 0.000 2.391 38 L HA 0.209 4.548 4.340 -0.001 0.000 0.249 38 L C 1.660 178.633 176.870 0.171 0.000 1.308 38 L CA 0.198 55.130 54.840 0.153 0.000 1.209 38 L CB -0.358 41.798 42.059 0.163 0.000 1.401 38 L HN 0.759 nan 8.230 nan 0.000 0.416 39 E N 0.758 121.062 120.200 0.174 0.000 2.077 39 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 39 E C 1.076 177.821 176.600 0.242 0.000 0.989 39 E CA 1.472 58.008 56.400 0.228 0.000 0.800 39 E CB 0.392 30.238 29.700 0.242 0.000 0.746 39 E HN 0.580 nan 8.360 nan 0.000 0.452 40 D N -0.329 120.182 120.400 0.185 0.000 2.144 40 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 40 D C 1.936 178.321 176.300 0.142 0.000 0.984 40 D CA 0.898 54.980 54.000 0.137 0.000 0.834 40 D CB -0.023 40.835 40.800 0.096 0.000 0.955 40 D HN 0.070 nan 8.370 nan 0.000 0.465 41 V N 0.440 120.463 119.914 0.182 0.000 2.343 41 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 41 V C 2.060 178.270 176.094 0.194 0.000 1.051 41 V CA 1.429 63.871 62.300 0.237 0.000 1.036 41 V CB -0.614 31.359 31.823 0.250 0.000 0.654 41 V HN 0.233 nan 8.190 nan 0.000 0.451 42 Y N 2.224 122.562 120.300 0.065 0.000 2.070 42 Y HA -0.262 4.287 4.550 -0.000 0.000 0.280 42 Y C 2.461 178.338 175.900 -0.038 0.000 1.148 42 Y CA 2.041 60.148 58.100 0.010 0.000 1.125 42 Y CB -0.726 37.751 38.460 0.027 0.000 0.975 42 Y HN 0.284 nan 8.280 nan 0.000 0.492 43 N N 0.385 118.967 118.700 -0.196 0.000 2.430 43 N HA -0.164 4.576 4.740 -0.001 0.000 0.186 43 N C 1.648 177.009 175.510 -0.248 0.000 1.032 43 N CA 1.213 54.087 53.050 -0.293 0.000 0.893 43 N CB -0.334 38.108 38.487 -0.075 0.000 0.957 43 N HN 0.382 nan 8.380 nan 0.000 0.442 44 L N 1.262 122.370 121.223 -0.190 0.000 2.168 44 L HA 0.038 4.377 4.340 -0.001 0.000 0.203 44 L C 1.984 178.564 176.870 -0.482 0.000 1.078 44 L CA 1.192 55.912 54.840 -0.201 0.000 0.780 44 L CB -0.322 41.743 42.059 0.011 0.000 0.939 44 L HN 0.035 nan 8.230 nan 0.000 0.451 45 E N -0.730 119.077 120.200 -0.656 0.000 2.171 45 E HA -0.265 4.085 4.350 -0.001 0.000 0.197 45 E C 2.231 178.546 176.600 -0.474 0.000 0.997 45 E CA 1.198 57.154 56.400 -0.741 0.000 0.810 45 E CB -0.050 29.374 29.700 -0.460 0.000 0.738 45 E HN 0.427 nan 8.360 nan 0.000 0.467 46 R N 0.313 120.537 120.500 -0.459 0.000 2.062 46 R HA -0.059 4.281 4.340 -0.001 0.000 0.231 46 R C 2.388 178.481 176.300 -0.345 0.000 1.136 46 R CA 1.196 57.059 56.100 -0.396 0.000 0.948 46 R CB -0.317 29.706 30.300 -0.462 0.000 0.845 46 R HN 0.087 nan 8.270 nan 0.000 0.430 47 A N 1.330 123.969 122.820 -0.300 0.000 2.067 47 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 47 A C 1.851 179.310 177.584 -0.208 0.000 1.158 47 A CA 1.470 53.352 52.037 -0.258 0.000 0.661 47 A CB -0.872 18.101 19.000 -0.045 0.000 0.801 47 A HN 0.540 nan 8.150 nan 0.000 0.452 48 N N 0.016 118.590 118.700 -0.210 0.000 2.051 48 N HA -0.152 4.587 4.740 -0.001 0.000 0.192 48 N C 1.600 177.022 175.510 -0.146 0.000 1.049 48 N CA 1.853 54.819 53.050 -0.142 0.000 0.845 48 N CB -0.231 38.096 38.487 -0.267 0.000 1.031 48 N HN 0.142 nan 8.380 nan 0.000 0.425 49 V N 1.063 120.855 119.914 -0.203 0.000 2.317 49 V HA -0.254 3.865 4.120 -0.001 0.000 0.251 49 V C 2.321 178.288 176.094 -0.211 0.000 1.065 49 V CA 2.248 64.445 62.300 -0.173 0.000 1.049 49 V CB -1.027 30.691 31.823 -0.175 0.000 0.651 49 V HN 0.531 nan 8.190 nan 0.000 0.450 50 T N -0.746 113.582 114.554 -0.376 0.000 2.867 50 T HA -0.049 4.300 4.350 -0.001 0.000 0.268 50 T C 1.344 175.734 174.700 -0.517 0.000 1.057 50 T CA 1.559 63.317 62.100 -0.570 0.000 1.136 50 T CB -0.261 68.006 68.868 -1.002 0.000 0.874 50 T HN 0.553 nan 8.240 nan 0.000 0.466 51 F N -0.211 119.712 119.950 -0.046 0.000 2.728 51 F HA 0.393 4.920 4.527 -0.000 0.000 0.314 51 F C 1.731 177.518 175.800 -0.022 0.000 1.094 51 F CA -0.450 57.532 58.000 -0.031 0.000 1.217 51 F CB 0.505 39.488 39.000 -0.029 0.000 1.056 51 F HN 0.202 nan 8.300 nan 0.000 0.577 52 G N 2.329 111.187 108.800 0.097 0.000 2.249 52 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.273 52 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.273 52 G C 0.008 174.958 174.900 0.084 0.000 1.036 52 G CA -0.141 44.998 45.100 0.066 0.000 0.824 52 G HN 0.280 nan 8.290 nan 0.000 0.504 53 L N 0.127 121.415 121.223 0.108 0.000 2.371 53 L HA 0.333 4.673 4.340 -0.001 0.000 0.272 53 L C -1.435 175.503 176.870 0.113 0.000 1.124 53 L CA -2.017 52.886 54.840 0.105 0.000 0.816 53 L CB 0.742 42.874 42.059 0.121 0.000 1.129 53 L HN -0.075 nan 8.230 nan 0.000 0.448 54 P HA -0.090 nan 4.420 nan 0.000 0.265 54 P C -0.956 176.471 177.300 0.210 0.000 1.187 54 P CA 0.289 63.462 63.100 0.121 0.000 0.766 54 P CB 0.210 31.954 31.700 0.074 0.000 0.820 55 F N 4.526 124.482 119.950 0.009 0.000 2.552 55 F HA 0.404 4.930 4.527 -0.001 0.000 0.369 55 F C -2.388 173.413 175.800 0.003 0.000 1.112 55 F CA -3.017 54.987 58.000 0.007 0.000 1.129 55 F CB 0.405 39.408 39.000 0.006 0.000 1.360 55 F HN 0.182 nan 8.300 nan 0.000 0.473 56 P HA 0.194 nan 4.420 nan 0.000 0.265 56 P C -2.245 174.799 177.300 -0.427 0.000 1.193 56 P CA -0.872 62.069 63.100 -0.265 0.000 0.765 56 P CB 0.575 32.168 31.700 -0.179 0.000 0.823 57 P HA -0.112 nan 4.420 nan 0.000 0.226 57 P C 0.826 178.000 177.300 -0.210 0.000 1.153 57 P CA 0.996 63.958 63.100 -0.230 0.000 0.777 57 P CB 0.207 31.836 31.700 -0.119 0.000 0.794 58 E N -0.645 119.441 120.200 -0.189 0.000 2.204 58 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 58 E C 1.864 178.369 176.600 -0.158 0.000 0.989 58 E CA 0.718 57.032 56.400 -0.145 0.000 0.824 58 E CB -0.957 28.677 29.700 -0.110 0.000 0.756 58 E HN 0.288 nan 8.360 nan 0.000 0.477 59 I N 0.775 121.209 120.570 -0.226 0.000 2.127 59 I HA -0.348 3.822 4.170 -0.001 0.000 0.241 59 I C 2.422 178.455 176.117 -0.140 0.000 1.075 59 I CA 1.373 62.559 61.300 -0.189 0.000 1.334 59 I CB -0.277 37.550 38.000 -0.288 0.000 1.040 59 I HN 0.080 nan 8.210 nan 0.000 0.405 60 K N 0.869 121.166 120.400 -0.172 0.000 1.991 60 K HA -0.286 4.034 4.320 -0.001 0.000 0.212 60 K C 2.144 178.656 176.600 -0.148 0.000 1.049 60 K CA 2.068 58.288 56.287 -0.111 0.000 0.932 60 K CB -0.105 32.341 32.500 -0.090 0.000 0.717 60 K HN 0.068 nan 8.250 nan 0.000 0.441 61 E N 1.127 121.237 120.200 -0.150 0.000 2.070 61 E HA -0.248 4.102 4.350 -0.001 0.000 0.197 61 E C 1.753 178.273 176.600 -0.132 0.000 1.004 61 E CA 1.956 58.265 56.400 -0.152 0.000 0.805 61 E CB -0.104 29.526 29.700 -0.117 0.000 0.744 61 E HN 0.420 nan 8.360 nan 0.000 0.451 62 E N -0.790 119.349 120.200 -0.102 0.000 2.204 62 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 62 E C 1.784 178.350 176.600 -0.058 0.000 0.989 62 E CA 1.043 57.401 56.400 -0.071 0.000 0.824 62 E CB -0.024 29.642 29.700 -0.058 0.000 0.756 62 E HN 0.203 nan 8.360 nan 0.000 0.477 63 S N 0.676 116.337 115.700 -0.065 0.000 2.383 63 S HA -0.100 4.369 4.470 -0.001 0.000 0.227 63 S C 1.678 176.257 174.600 -0.036 0.000 1.026 63 S CA 1.034 59.217 58.200 -0.029 0.000 0.981 63 S CB -0.035 63.159 63.200 -0.009 0.000 0.818 63 S HN 0.262 nan 8.310 nan 0.000 0.472 64 K N 1.260 121.567 120.400 -0.156 0.000 2.097 64 K HA 0.027 4.347 4.320 -0.001 0.000 0.205 64 K C 2.046 178.614 176.600 -0.053 0.000 1.050 64 K CA 0.729 56.867 56.287 -0.249 0.000 0.938 64 K CB -0.074 31.996 32.500 -0.716 0.000 0.718 64 K HN 0.215 nan 8.250 nan 0.000 0.442 65 K N 1.055 121.416 120.400 -0.064 0.000 2.057 65 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 65 K C 2.195 178.802 176.600 0.011 0.000 1.050 65 K CA 1.081 57.355 56.287 -0.022 0.000 0.935 65 K CB -0.096 32.383 32.500 -0.035 0.000 0.715 65 K HN 0.168 nan 8.250 nan 0.000 0.439 66 R N 0.712 121.220 120.500 0.014 0.000 2.081 66 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 66 R C 2.463 178.796 176.300 0.054 0.000 1.131 66 R CA 1.121 57.239 56.100 0.030 0.000 0.960 66 R CB -0.433 29.884 30.300 0.028 0.000 0.856 66 R HN 0.162 nan 8.270 nan 0.000 0.436 67 I N 1.052 121.669 120.570 0.077 0.000 2.163 67 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 67 I C 2.130 178.300 176.117 0.087 0.000 1.085 67 I CA 1.542 62.905 61.300 0.104 0.000 1.347 67 I CB -0.282 37.822 38.000 0.174 0.000 1.044 67 I HN 0.233 nan 8.210 nan 0.000 0.408 68 E N 0.304 120.557 120.200 0.089 0.000 2.085 68 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 68 E C 2.319 178.939 176.600 0.034 0.000 0.994 68 E CA 1.040 57.472 56.400 0.052 0.000 0.801 68 E CB -0.132 29.599 29.700 0.052 0.000 0.743 68 E HN 0.293 nan 8.360 nan 0.000 0.453 69 R N 0.678 121.201 120.500 0.038 0.000 2.080 69 R HA -0.150 4.190 4.340 -0.001 0.000 0.236 69 R C 2.196 178.530 176.300 0.056 0.000 1.137 69 R CA 1.328 57.451 56.100 0.038 0.000 0.943 69 R CB 0.005 30.325 30.300 0.033 0.000 0.846 69 R HN 0.037 nan 8.270 nan 0.000 0.431 70 R N 0.579 121.118 120.500 0.064 0.000 2.159 70 R HA -0.136 4.204 4.340 -0.001 0.000 0.237 70 R C 2.268 178.634 176.300 0.109 0.000 1.131 70 R CA 0.995 57.143 56.100 0.081 0.000 0.982 70 R CB -0.654 29.695 30.300 0.081 0.000 0.868 70 R HN 0.370 nan 8.270 nan 0.000 0.453 71 L N -0.154 121.132 121.223 0.106 0.000 2.068 71 L HA -0.069 4.270 4.340 -0.001 0.000 0.204 71 L C 2.697 179.694 176.870 0.211 0.000 1.076 71 L CA 1.083 56.019 54.840 0.160 0.000 0.753 71 L CB -0.346 41.739 42.059 0.042 0.000 0.910 71 L HN 0.091 nan 8.230 nan 0.000 0.439 72 R N 0.119 120.684 120.500 0.109 0.000 2.096 72 R HA -0.209 4.130 4.340 -0.001 0.000 0.240 72 R C 2.169 178.568 176.300 0.165 0.000 1.139 72 R CA 1.795 57.968 56.100 0.121 0.000 0.952 72 R CB -0.319 30.012 30.300 0.053 0.000 0.854 72 R HN 0.458 nan 8.270 nan 0.000 0.436 73 E N -0.137 120.138 120.200 0.124 0.000 2.033 73 E HA -0.217 4.132 4.350 -0.001 0.000 0.199 73 E C 2.042 178.713 176.600 0.119 0.000 1.011 73 E CA 1.887 58.349 56.400 0.103 0.000 0.815 73 E CB -0.189 29.559 29.700 0.079 0.000 0.755 73 E HN 0.135 nan 8.360 nan 0.000 0.451 74 V N 0.745 120.742 119.914 0.140 0.000 2.343 74 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 74 V C 2.023 178.183 176.094 0.110 0.000 1.051 74 V CA 1.429 63.793 62.300 0.107 0.000 1.036 74 V CB -0.688 31.201 31.823 0.110 0.000 0.654 74 V HN 0.457 nan 8.190 nan 0.000 0.451 75 W N 0.794 122.105 121.300 0.017 0.000 2.333 75 W HA -0.175 4.484 4.660 -0.001 0.000 0.316 75 W C 2.706 179.233 176.519 0.014 0.000 1.215 75 W CA 2.266 59.621 57.345 0.017 0.000 1.278 75 W CB -0.218 29.252 29.460 0.017 0.000 1.154 75 W HN 0.291 nan 8.180 nan 0.000 0.486 76 E N 0.973 121.325 120.200 0.254 0.000 2.058 76 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 76 E C 2.059 178.700 176.600 0.068 0.000 0.997 76 E CA 1.794 58.281 56.400 0.145 0.000 0.801 76 E CB -0.527 29.243 29.700 0.118 0.000 0.746 76 E HN 0.233 nan 8.360 nan 0.000 0.450 77 K N -0.151 120.279 120.400 0.051 0.000 2.211 77 K HA -0.177 4.143 4.320 -0.001 0.000 0.204 77 K C 2.052 178.640 176.600 -0.020 0.000 1.047 77 K CA 1.055 57.350 56.287 0.014 0.000 0.935 77 K CB 0.037 32.544 32.500 0.012 0.000 0.728 77 K HN 0.036 nan 8.250 nan 0.000 0.452 78 L N 0.260 121.451 121.223 -0.053 0.000 2.200 78 L HA 0.048 4.387 4.340 -0.001 0.000 0.200 78 L C 1.045 177.861 176.870 -0.089 0.000 1.072 78 L CA 1.233 56.009 54.840 -0.105 0.000 0.787 78 L CB -0.003 41.932 42.059 -0.206 0.000 0.957 78 L HN 0.271 nan 8.230 nan 0.000 0.459 79 T N -3.781 110.730 114.554 -0.072 0.000 2.824 79 T HA 0.494 4.843 4.350 -0.001 0.000 0.282 79 T C 1.052 175.777 174.700 0.043 0.000 0.993 79 T CA -0.286 61.804 62.100 -0.018 0.000 0.967 79 T CB 1.588 70.452 68.868 -0.007 0.000 0.960 79 T HN 0.195 nan 8.240 nan 0.000 0.441 80 G N 1.701 110.523 108.800 0.038 0.000 2.601 80 G HA2 0.041 4.001 3.960 -0.001 0.000 0.214 80 G HA3 0.041 4.001 3.960 -0.001 0.000 0.214 80 G C 0.546 175.491 174.900 0.075 0.000 1.132 80 G CA 0.323 45.452 45.100 0.048 0.000 0.761 80 G HN 0.838 nan 8.290 nan 0.000 0.550 81 S N -1.660 114.109 115.700 0.115 0.000 2.565 81 S HA 0.477 4.947 4.470 -0.001 0.000 0.290 81 S C 1.241 175.953 174.600 0.186 0.000 1.150 81 S CA -0.455 57.827 58.200 0.136 0.000 1.058 81 S CB 1.609 64.894 63.200 0.142 0.000 1.032 81 S HN 0.039 nan 8.310 nan 0.000 0.510 82 T N 2.856 117.476 114.554 0.110 0.000 3.081 82 T HA 0.135 4.484 4.350 -0.001 0.000 0.250 82 T C 0.009 174.704 174.700 -0.009 0.000 1.100 82 T CA 0.219 62.364 62.100 0.074 0.000 1.038 82 T CB -0.107 68.784 68.868 0.039 0.000 0.962 82 T HN 0.632 nan 8.240 nan 0.000 0.516 83 E N 1.574 121.779 120.200 0.008 0.000 2.406 83 E HA 0.208 4.558 4.350 -0.001 0.000 0.258 83 E C -0.601 175.831 176.600 -0.280 0.000 1.043 83 E CA 0.308 56.666 56.400 -0.070 0.000 0.929 83 E CB 0.408 30.113 29.700 0.008 0.000 0.969 83 E HN 0.425 nan 8.360 nan 0.000 0.462 84 I N 4.252 124.566 120.570 -0.427 0.000 2.646 84 I HA 0.299 4.468 4.170 -0.001 0.000 0.299 84 I C -1.967 173.841 176.117 -0.516 0.000 1.036 84 I CA -2.479 58.320 61.300 -0.835 0.000 1.074 84 I CB 1.688 39.229 38.000 -0.765 0.000 1.258 84 I HN 0.310 nan 8.210 nan 0.000 0.430 85 P HA 0.112 nan 4.420 nan 0.000 0.271 85 P C -0.172 177.001 177.300 -0.211 0.000 1.238 85 P CA -0.277 62.669 63.100 -0.256 0.000 0.794 85 P CB 0.319 31.907 31.700 -0.186 0.000 0.959 86 G N -0.343 108.388 108.800 -0.116 0.000 2.432 86 G HA2 0.430 4.389 3.960 -0.001 0.000 0.257 86 G HA3 0.430 4.389 3.960 -0.001 0.000 0.257 86 G C -0.744 174.082 174.900 -0.123 0.000 1.238 86 G CA -0.367 44.680 45.100 -0.088 0.000 0.838 86 G HN 0.344 nan 8.290 nan 0.000 0.547 87 V N 2.357 122.180 119.914 -0.150 0.000 2.427 87 V HA 0.317 4.437 4.120 -0.001 0.000 0.286 87 V C -0.255 175.598 176.094 -0.401 0.000 1.034 87 V CA -0.842 61.261 62.300 -0.328 0.000 0.893 87 V CB 1.669 33.228 31.823 -0.442 0.000 0.982 87 V HN 0.636 nan 8.190 nan 0.000 0.452 88 E N 3.175 123.107 120.200 -0.445 0.000 2.156 88 E HA 0.407 4.756 4.350 -0.001 0.000 0.279 88 E C -1.416 174.859 176.600 -0.541 0.000 0.965 88 E CA -0.293 55.918 56.400 -0.316 0.000 0.789 88 E CB 1.610 31.216 29.700 -0.157 0.000 1.098 88 E HN 0.559 nan 8.360 nan 0.000 0.397 89 Y N 1.935 122.191 120.300 -0.073 0.000 2.361 89 Y HA 0.449 4.999 4.550 -0.001 0.000 0.332 89 Y C 0.757 176.625 175.900 -0.054 0.000 1.101 89 Y CA -0.662 57.395 58.100 -0.071 0.000 1.137 89 Y CB 1.299 39.742 38.460 -0.030 0.000 1.207 89 Y HN 0.070 nan 8.280 nan 0.000 0.463 90 R N 3.146 123.682 120.500 0.060 0.000 2.673 90 R HA 0.524 4.863 4.340 -0.001 0.000 0.281 90 R C -1.553 174.768 176.300 0.036 0.000 0.991 90 R CA -0.848 55.270 56.100 0.029 0.000 0.896 90 R CB 2.193 32.469 30.300 -0.040 0.000 1.201 90 R HN 0.755 nan 8.270 nan 0.000 0.457 91 I N 2.008 122.594 120.570 0.028 0.000 2.388 91 I HA 0.569 4.738 4.170 -0.001 0.000 0.281 91 I C 0.507 176.529 176.117 -0.159 0.000 1.046 91 I CA -0.277 61.042 61.300 0.032 0.000 1.187 91 I CB 1.610 39.684 38.000 0.123 0.000 1.351 91 I HN 0.756 nan 8.210 nan 0.000 0.472 92 G N 6.185 114.786 108.800 -0.331 0.000 2.340 92 G HA2 0.347 4.307 3.960 -0.001 0.000 0.299 92 G HA3 0.347 4.307 3.960 -0.001 0.000 0.299 92 G C -3.359 171.218 174.900 -0.537 0.000 1.291 92 G CA -0.828 43.700 45.100 -0.954 0.000 0.841 92 G HN 0.127 nan 8.290 nan 0.000 0.500 93 P HA 0.229 nan 4.420 nan 0.000 0.268 93 P C 1.123 178.376 177.300 -0.079 0.000 1.204 93 P CA -0.477 62.567 63.100 -0.093 0.000 0.768 93 P CB 1.103 32.780 31.700 -0.038 0.000 0.842 94 L N 4.464 125.659 121.223 -0.047 0.000 1.951 94 L HA -0.306 4.034 4.340 -0.001 0.000 0.222 94 L C 2.201 179.042 176.870 -0.048 0.000 1.078 94 L CA 2.842 57.616 54.840 -0.110 0.000 0.778 94 L CB -1.618 40.236 42.059 -0.342 0.000 0.893 94 L HN 0.465 nan 8.230 nan 0.000 0.436 95 S N -1.122 114.560 115.700 -0.029 0.000 2.378 95 S HA -0.373 4.096 4.470 -0.001 0.000 0.229 95 S C 1.935 176.550 174.600 0.025 0.000 1.052 95 S CA 1.731 59.941 58.200 0.016 0.000 1.084 95 S CB -1.132 62.074 63.200 0.010 0.000 0.950 95 S HN 0.691 nan 8.310 nan 0.000 0.440 96 E N 1.092 121.290 120.200 -0.004 0.000 2.031 96 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 96 E C 2.130 178.727 176.600 -0.006 0.000 0.994 96 E CA 1.398 57.791 56.400 -0.010 0.000 0.800 96 E CB -0.140 29.535 29.700 -0.042 0.000 0.752 96 E HN 0.465 nan 8.360 nan 0.000 0.447 97 E N 0.237 120.417 120.200 -0.033 0.000 2.118 97 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 97 E C 2.249 178.867 176.600 0.030 0.000 0.992 97 E CA 0.890 57.278 56.400 -0.021 0.000 0.804 97 E CB -0.262 29.396 29.700 -0.071 0.000 0.741 97 E HN 0.219 nan 8.360 nan 0.000 0.458 98 V N 1.409 121.339 119.914 0.027 0.000 2.379 98 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 98 V C 2.261 178.418 176.094 0.106 0.000 1.044 98 V CA 1.604 63.932 62.300 0.048 0.000 1.036 98 V CB -0.375 31.492 31.823 0.073 0.000 0.664 98 V HN 0.208 nan 8.190 nan 0.000 0.453 99 K N 0.292 120.749 120.400 0.095 0.000 2.009 99 K HA -0.206 4.114 4.320 -0.001 0.000 0.210 99 K C 2.262 178.913 176.600 0.085 0.000 1.049 99 K CA 1.621 57.960 56.287 0.087 0.000 0.929 99 K CB -0.267 32.271 32.500 0.064 0.000 0.714 99 K HN 0.426 nan 8.250 nan 0.000 0.440 100 K N 0.177 120.625 120.400 0.079 0.000 2.032 100 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 100 K C 2.116 178.775 176.600 0.100 0.000 1.048 100 K CA 1.532 57.862 56.287 0.072 0.000 0.927 100 K CB -0.341 32.196 32.500 0.062 0.000 0.712 100 K HN 0.074 nan 8.250 nan 0.000 0.441 101 F N 1.648 121.596 119.950 -0.004 0.000 2.134 101 F HA -0.207 4.320 4.527 0.000 0.000 0.299 101 F C 2.031 177.866 175.800 0.057 0.000 1.097 101 F CA 1.105 59.109 58.000 0.006 0.000 1.264 101 F CB -0.078 38.901 39.000 -0.035 0.000 1.001 101 F HN -0.272 nan 8.300 nan 0.000 0.479 102 V N 0.089 120.132 119.914 0.215 0.000 2.667 102 V HA -0.194 3.925 4.120 -0.001 0.000 0.252 102 V C 0.519 176.666 176.094 0.088 0.000 1.065 102 V CA 1.010 63.437 62.300 0.212 0.000 1.083 102 V CB -0.886 31.049 31.823 0.186 0.000 0.692 102 V HN 0.230 nan 8.190 nan 0.000 0.468 103 E N 1.670 121.889 120.200 0.032 0.000 3.434 103 E HA 0.001 4.351 4.350 -0.001 0.000 0.248 103 E C 1.070 177.645 176.600 -0.041 0.000 0.895 103 E CA 0.729 57.127 56.400 -0.003 0.000 0.953 103 E CB -0.852 28.838 29.700 -0.016 0.000 0.893 103 E HN 0.548 nan 8.360 nan 0.000 0.570 104 G N 5.047 113.829 108.800 -0.029 0.000 2.357 104 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.282 104 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.282 104 G C 0.480 175.315 174.900 -0.107 0.000 0.910 104 G CA 0.861 45.927 45.100 -0.056 0.000 1.267 104 G HN 0.613 nan 8.290 nan 0.000 0.476 105 K N -0.573 119.742 120.400 -0.141 0.000 2.438 105 K HA 0.351 4.671 4.320 -0.001 0.000 0.206 105 K C 1.786 178.151 176.600 -0.392 0.000 1.081 105 K CA 0.166 56.276 56.287 -0.295 0.000 1.053 105 K CB 0.795 33.069 32.500 -0.377 0.000 0.908 105 K HN 1.272 nan 8.250 nan 0.000 0.556 106 G N 1.638 110.306 108.800 -0.220 0.000 2.153 106 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.252 106 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.252 106 G C -0.198 174.607 174.900 -0.159 0.000 0.994 106 G CA 0.057 45.054 45.100 -0.171 0.000 0.698 106 G HN 0.302 nan 8.290 nan 0.000 0.521 107 Y N 0.668 120.956 120.300 -0.021 0.000 2.511 107 Y HA 0.310 4.859 4.550 -0.002 0.000 0.332 107 Y C 1.741 177.635 175.900 -0.011 0.000 1.177 107 Y CA 0.772 58.861 58.100 -0.017 0.000 1.422 107 Y CB 0.625 39.070 38.460 -0.025 0.000 1.271 107 Y HN 0.487 nan 8.280 nan 0.000 0.550 108 E N 1.462 121.759 120.200 0.162 0.000 2.473 108 E HA 0.217 4.566 4.350 -0.001 0.000 0.204 108 E C -0.741 175.907 176.600 0.080 0.000 0.994 108 E CA 0.028 56.487 56.400 0.098 0.000 0.945 108 E CB 0.671 30.417 29.700 0.076 0.000 0.990 108 E HN 0.386 nan 8.360 nan 0.000 0.493 109 L N 0.911 122.174 121.223 0.066 0.000 2.472 109 L HA 0.488 4.827 4.340 -0.001 0.000 0.260 109 L C -1.816 174.967 176.870 -0.144 0.000 0.963 109 L CA -1.018 53.809 54.840 -0.021 0.000 0.829 109 L CB 2.541 44.584 42.059 -0.025 0.000 1.348 109 L HN -0.087 nan 8.230 nan 0.000 0.408 110 V N 4.726 124.504 119.914 -0.228 0.000 2.531 110 V HA 0.560 4.679 4.120 -0.001 0.000 0.301 110 V C -0.713 175.062 176.094 -0.532 0.000 1.034 110 V CA -0.702 61.309 62.300 -0.482 0.000 0.865 110 V CB 2.012 33.443 31.823 -0.653 0.000 0.995 110 V HN 0.516 nan 8.190 nan 0.000 0.424 111 V N 4.211 123.798 119.914 -0.546 0.000 2.350 111 V HA 0.376 4.495 4.120 -0.001 0.000 0.276 111 V C -0.790 175.069 176.094 -0.391 0.000 1.028 111 V CA -0.604 61.462 62.300 -0.390 0.000 0.860 111 V CB 1.187 32.813 31.823 -0.329 0.000 0.990 111 V HN 0.889 nan 8.190 nan 0.000 0.453 112 W N 3.244 124.467 121.300 -0.128 0.000 2.331 112 W HA 0.616 5.275 4.660 -0.003 0.000 0.306 112 W C 0.529 177.018 176.519 -0.050 0.000 1.162 112 W CA -0.591 56.701 57.345 -0.089 0.000 1.232 112 W CB 1.002 30.418 29.460 -0.073 0.000 1.235 112 W HN 0.623 nan 8.180 nan 0.000 0.479 113 A N 3.768 126.687 122.820 0.166 0.000 2.797 113 A HA 0.308 4.627 4.320 -0.001 0.000 0.296 113 A C 0.881 178.573 177.584 0.180 0.000 1.580 113 A CA -0.363 51.759 52.037 0.142 0.000 1.277 113 A CB -0.913 18.151 19.000 0.106 0.000 1.101 113 A HN 1.002 nan 8.150 nan 0.000 0.562 114 c N 0.201 118.879 118.600 0.129 0.000 4.021 114 c HA -0.231 4.338 4.570 -0.001 0.000 0.295 114 c C 0.662 174.702 174.090 -0.082 0.000 1.501 114 c CA 0.935 57.296 56.329 0.053 0.000 2.062 114 c CB -3.323 39.238 42.510 0.085 0.000 1.289 114 c HN 0.776 nan 8.230 nan 0.000 0.755 115 Y N 1.456 121.641 120.300 -0.192 0.000 2.359 115 Y HA 0.413 4.963 4.550 -0.000 0.000 0.330 115 Y C -1.779 173.800 175.900 -0.535 0.000 1.143 115 Y CA -2.110 55.707 58.100 -0.470 0.000 1.318 115 Y CB 0.463 38.852 38.460 -0.117 0.000 1.234 115 Y HN 0.098 nan 8.280 nan 0.000 0.522 116 P HA -0.105 nan 4.420 nan 0.000 0.255 116 P C 0.472 177.420 177.300 -0.588 0.000 1.173 116 P CA 0.939 63.522 63.100 -0.861 0.000 0.780 116 P CB 0.421 31.318 31.700 -1.339 0.000 0.758 117 S N 3.942 119.412 115.700 -0.383 0.000 2.420 117 S HA -0.290 4.179 4.470 -0.001 0.000 0.237 117 S C 1.917 176.352 174.600 -0.275 0.000 1.023 117 S CA 1.183 59.211 58.200 -0.287 0.000 0.991 117 S CB -1.014 62.059 63.200 -0.212 0.000 0.792 117 S HN 0.447 nan 8.310 nan 0.000 0.488 118 A N 0.859 123.464 122.820 -0.358 0.000 1.978 118 A HA -0.039 4.281 4.320 -0.001 0.000 0.220 118 A C 1.922 179.495 177.584 -0.018 0.000 1.170 118 A CA 1.493 53.389 52.037 -0.235 0.000 0.636 118 A CB -0.935 17.881 19.000 -0.307 0.000 0.810 118 A HN 0.674 nan 8.150 nan 0.000 0.448 119 Y N -0.610 119.625 120.300 -0.108 0.000 2.523 119 Y HA 0.217 4.767 4.550 -0.001 0.000 0.279 119 Y C 1.730 177.599 175.900 -0.051 0.000 1.139 119 Y CA -0.185 57.892 58.100 -0.037 0.000 1.296 119 Y CB -0.692 37.790 38.460 0.036 0.000 1.045 119 Y HN 0.205 nan 8.280 nan 0.000 0.538 120 L N -2.071 119.133 121.223 -0.032 0.000 2.509 120 L HA -0.040 4.299 4.340 -0.001 0.000 0.222 120 L C 2.403 179.147 176.870 -0.209 0.000 1.123 120 L CA 0.148 54.833 54.840 -0.259 0.000 0.856 120 L CB -0.537 41.145 42.059 -0.629 0.000 0.985 120 L HN 0.250 nan 8.230 nan 0.000 0.456 121 C N 1.391 120.620 119.300 -0.119 0.000 2.353 121 C HA -0.328 4.131 4.460 -0.001 0.000 0.272 121 C C 3.076 178.028 174.990 -0.063 0.000 1.165 121 C CA 2.204 61.171 59.018 -0.084 0.000 1.786 121 C CB -0.321 27.394 27.740 -0.043 0.000 2.071 121 C HN 0.575 nan 8.230 nan 0.000 0.451 122 K N 0.504 120.880 120.400 -0.041 0.000 1.984 122 K HA -0.070 4.250 4.320 -0.001 0.000 0.209 122 K C 1.816 178.400 176.600 -0.026 0.000 1.046 122 K CA 2.668 58.941 56.287 -0.023 0.000 0.934 122 K CB -0.874 31.621 32.500 -0.008 0.000 0.717 122 K HN 0.401 nan 8.250 nan 0.000 0.438 123 V N 1.503 121.390 119.914 -0.045 0.000 2.282 123 V HA -0.275 3.844 4.120 -0.001 0.000 0.249 123 V C 2.420 178.521 176.094 0.012 0.000 1.057 123 V CA 2.205 64.495 62.300 -0.017 0.000 1.032 123 V CB -0.557 31.233 31.823 -0.054 0.000 0.645 123 V HN 0.315 nan 8.190 nan 0.000 0.447 124 I N 0.385 120.915 120.570 -0.068 0.000 2.208 124 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 124 I C 2.372 178.510 176.117 0.033 0.000 1.097 124 I CA 2.214 63.513 61.300 -0.001 0.000 1.363 124 I CB -0.440 37.504 38.000 -0.093 0.000 1.051 124 I HN 0.378 nan 8.210 nan 0.000 0.413 125 D N 0.686 121.089 120.400 0.005 0.000 2.144 125 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 125 D C 2.192 178.510 176.300 0.028 0.000 0.978 125 D CA 1.408 55.416 54.000 0.014 0.000 0.833 125 D CB -0.157 40.644 40.800 0.002 0.000 0.961 125 D HN 0.256 nan 8.370 nan 0.000 0.470 126 G N 0.318 109.137 108.800 0.031 0.000 2.459 126 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.217 126 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.217 126 G C 0.722 175.655 174.900 0.055 0.000 1.183 126 G CA 0.172 45.296 45.100 0.039 0.000 0.776 126 G HN 0.284 nan 8.290 nan 0.000 0.552 127 L N 1.273 122.545 121.223 0.081 0.000 2.485 127 L HA 0.101 4.440 4.340 -0.001 0.000 0.275 127 L C 0.042 176.959 176.870 0.078 0.000 1.207 127 L CA -0.286 54.611 54.840 0.096 0.000 0.855 127 L CB 0.470 42.619 42.059 0.150 0.000 1.114 127 L HN 0.128 nan 8.230 nan 0.000 0.485 128 N N 4.930 123.672 118.700 0.069 0.000 3.025 128 N HA 0.382 5.121 4.740 -0.001 0.000 0.315 128 N C -1.164 174.383 175.510 0.061 0.000 1.511 128 N CA -0.162 52.922 53.050 0.056 0.000 1.097 128 N CB 0.287 38.800 38.487 0.043 0.000 1.395 128 N HN 0.293 nan 8.380 nan 0.000 0.511 129 L N -3.135 118.131 121.223 0.072 0.000 2.671 129 L HA 0.762 5.102 4.340 -0.001 0.000 0.259 129 L C -0.326 176.590 176.870 0.076 0.000 1.021 129 L CA -1.639 53.244 54.840 0.072 0.000 0.871 129 L CB 0.385 42.492 42.059 0.080 0.000 1.472 129 L HN -0.091 nan 8.230 nan 0.000 0.410 130 A N 0.138 122.998 122.820 0.066 0.000 2.386 130 A HA 0.761 5.080 4.320 -0.001 0.000 0.248 130 A C 0.100 177.732 177.584 0.080 0.000 1.082 130 A CA -0.067 52.010 52.037 0.068 0.000 0.789 130 A CB 0.180 19.216 19.000 0.060 0.000 1.025 130 A HN 0.687 nan 8.150 nan 0.000 0.490 131 S N 0.358 116.129 115.700 0.118 0.000 2.552 131 S HA 0.462 4.931 4.470 -0.001 0.000 0.314 131 S C -0.996 173.693 174.600 0.149 0.000 1.099 131 S CA -0.386 57.948 58.200 0.223 0.000 1.070 131 S CB 1.027 64.461 63.200 0.390 0.000 0.998 131 S HN 0.690 nan 8.310 nan 0.000 0.474 132 L N 5.832 127.112 121.223 0.095 0.000 2.264 132 L HA 0.541 4.880 4.340 -0.001 0.000 0.287 132 L C -1.011 175.907 176.870 0.081 0.000 1.039 132 L CA -0.279 54.553 54.840 -0.014 0.000 0.829 132 L CB 0.235 42.178 42.059 -0.193 0.000 1.211 132 L HN 0.485 nan 8.230 nan 0.000 0.427 133 I N 6.719 127.313 120.570 0.040 0.000 2.301 133 I HA 0.207 4.376 4.170 -0.001 0.000 0.292 133 I C -0.259 175.827 176.117 -0.051 0.000 1.046 133 I CA -0.237 61.079 61.300 0.026 0.000 1.282 133 I CB 1.326 39.295 38.000 -0.053 0.000 1.409 133 I HN 0.237 nan 8.210 nan 0.000 0.484 134 V N 8.158 128.057 119.914 -0.025 0.000 2.350 134 V HA 0.310 4.429 4.120 -0.001 0.000 0.276 134 V C 0.698 176.796 176.094 0.007 0.000 1.028 134 V CA -0.886 61.394 62.300 -0.034 0.000 0.860 134 V CB 1.257 33.089 31.823 0.016 0.000 0.990 134 V HN 0.633 nan 8.190 nan 0.000 0.453 135 K N 0.000 120.401 120.400 0.002 0.000 2.780 135 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 135 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 135 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543