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 3nvz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 A N 4.109 126.924 122.820 -0.007 0.000 2.354 3 A HA 0.628 4.949 4.320 0.003 0.000 0.269 3 A C 0.331 177.904 177.584 -0.018 0.000 1.109 3 A CA -0.502 51.527 52.037 -0.013 0.000 0.800 3 A CB 0.336 19.332 19.000 -0.007 0.000 1.045 3 A HN 0.868 nan 8.150 nan 0.000 0.489 4 D N 1.189 121.568 120.400 -0.036 0.000 2.339 4 D HA 0.143 4.784 4.640 0.003 0.000 0.245 4 D C -0.099 176.179 176.300 -0.037 0.000 1.115 4 D CA 0.343 54.314 54.000 -0.048 0.000 0.917 4 D CB 0.798 41.540 40.800 -0.097 0.000 1.192 4 D HN 0.581 nan 8.370 nan 0.000 0.428 5 E N 0.559 120.749 120.200 -0.016 0.000 2.354 5 E HA 0.195 4.546 4.350 0.003 0.000 0.269 5 E C -0.409 176.207 176.600 0.027 0.000 1.036 5 E CA -0.568 55.845 56.400 0.021 0.000 0.876 5 E CB 1.132 30.861 29.700 0.048 0.000 1.009 5 E HN 0.125 nan 8.360 nan 0.000 0.416 6 L N 3.832 125.103 121.223 0.081 0.000 2.275 6 L HA 0.269 4.611 4.340 0.003 0.000 0.288 6 L C -1.203 175.842 176.870 0.292 0.000 1.046 6 L CA -0.469 54.489 54.840 0.198 0.000 0.805 6 L CB 1.308 43.462 42.059 0.157 0.000 1.193 6 L HN 0.242 nan 8.230 nan 0.000 0.426 7 V N 7.208 127.394 119.914 0.453 0.000 2.407 7 V HA 0.562 4.683 4.120 0.003 0.000 0.291 7 V C -0.298 175.942 176.094 0.243 0.000 1.018 7 V CA -0.401 62.013 62.300 0.190 0.000 0.842 7 V CB 0.721 32.643 31.823 0.165 0.000 0.996 7 V HN 0.723 nan 8.190 nan 0.000 0.426 8 F N 2.603 122.514 119.950 -0.065 0.000 2.726 8 F HA 0.906 5.435 4.527 0.003 0.000 0.324 8 F C -1.627 174.102 175.800 -0.119 0.000 1.140 8 F CA -1.420 56.594 58.000 0.023 0.000 0.964 8 F CB 1.569 40.580 39.000 0.019 0.000 1.399 8 F HN 0.220 nan 8.300 nan 0.000 0.491 9 F N 0.850 120.867 119.950 0.112 0.000 2.532 9 F HA 0.730 5.258 4.527 0.002 0.000 0.321 9 F C -0.681 175.161 175.800 0.070 0.000 1.089 9 F CA -1.240 56.759 58.000 -0.001 0.000 0.926 9 F CB 2.320 41.329 39.000 0.014 0.000 1.168 9 F HN 0.340 nan 8.300 nan 0.000 0.459 10 V N 3.034 123.037 119.914 0.147 0.000 2.482 10 V HA 0.301 4.423 4.120 0.003 0.000 0.295 10 V C -0.546 175.609 176.094 0.102 0.000 1.026 10 V CA -1.333 61.049 62.300 0.137 0.000 0.856 10 V CB 1.405 33.295 31.823 0.112 0.000 1.001 10 V HN 0.820 nan 8.190 nan 0.000 0.424 11 N N 3.968 122.722 118.700 0.088 0.000 2.727 11 N HA -0.218 4.524 4.740 0.003 0.000 0.249 11 N C 1.192 176.747 175.510 0.075 0.000 1.048 11 N CA 1.646 54.727 53.050 0.052 0.000 0.714 11 N CB -1.064 37.435 38.487 0.020 0.000 0.959 11 N HN 1.595 nan 8.380 nan 0.000 0.544 12 G N -1.093 107.783 108.800 0.127 0.000 2.176 12 G HA2 -0.363 3.598 3.960 0.003 0.000 0.253 12 G HA3 -0.363 3.598 3.960 0.003 0.000 0.253 12 G C -0.077 174.979 174.900 0.260 0.000 0.979 12 G CA 0.845 46.034 45.100 0.149 0.000 0.641 12 G HN 0.819 nan 8.290 nan 0.000 0.530 13 K N 0.435 120.962 120.400 0.211 0.000 2.206 13 K HA 0.647 4.968 4.320 0.003 0.000 0.264 13 K C -0.158 176.370 176.600 -0.119 0.000 0.967 13 K CA -0.957 55.389 56.287 0.098 0.000 0.844 13 K CB 2.040 34.547 32.500 0.011 0.000 1.099 13 K HN 0.115 nan 8.250 nan 0.000 0.441 14 K N 2.667 122.847 120.400 -0.367 0.000 2.416 14 K HA 0.090 4.412 4.320 0.003 0.000 0.283 14 K C -0.970 175.271 176.600 -0.599 0.000 1.037 14 K CA -0.431 55.282 56.287 -0.956 0.000 0.995 14 K CB 0.761 32.809 32.500 -0.753 0.000 0.938 14 K HN 0.471 nan 8.250 nan 0.000 0.475 15 V N 5.471 124.944 119.914 -0.735 0.000 2.384 15 V HA 0.223 4.345 4.120 0.003 0.000 0.287 15 V C -0.562 175.241 176.094 -0.485 0.000 1.020 15 V CA -0.926 61.011 62.300 -0.606 0.000 0.850 15 V CB 1.617 32.851 31.823 -0.982 0.000 0.987 15 V HN 0.496 nan 8.190 nan 0.000 0.436 16 V N 4.163 123.924 119.914 -0.255 0.000 2.311 16 V HA 0.394 4.515 4.120 0.003 0.000 0.275 16 V C -0.066 176.006 176.094 -0.037 0.000 1.022 16 V CA -0.539 61.689 62.300 -0.120 0.000 0.830 16 V CB 1.432 33.210 31.823 -0.075 0.000 1.012 16 V HN 0.920 nan 8.190 nan 0.000 0.452 17 E N 4.173 124.384 120.200 0.018 0.000 2.055 17 E HA 0.330 4.682 4.350 0.003 0.000 0.274 17 E C 0.681 177.328 176.600 0.079 0.000 0.949 17 E CA -0.182 56.276 56.400 0.097 0.000 0.775 17 E CB 1.165 30.964 29.700 0.165 0.000 1.097 17 E HN 0.516 nan 8.360 nan 0.000 0.404 18 K N 3.034 123.472 120.400 0.063 0.000 2.365 18 K HA 0.138 4.459 4.320 0.003 0.000 0.197 18 K C 0.001 176.626 176.600 0.042 0.000 1.042 18 K CA 0.420 56.733 56.287 0.043 0.000 0.987 18 K CB 0.335 32.853 32.500 0.030 0.000 0.779 18 K HN 0.364 nan 8.250 nan 0.000 0.484 19 N N 0.829 119.565 118.700 0.060 0.000 2.646 19 N HA 0.134 4.876 4.740 0.003 0.000 0.303 19 N C -1.249 174.304 175.510 0.071 0.000 1.921 19 N CA -0.107 52.975 53.050 0.053 0.000 0.872 19 N CB 1.480 39.994 38.487 0.045 0.000 1.327 19 N HN 0.016 nan 8.380 nan 0.000 0.492 20 A N 0.809 123.672 122.820 0.071 0.000 2.548 20 A HA -0.006 4.315 4.320 0.003 0.000 0.247 20 A C 0.307 177.921 177.584 0.049 0.000 1.067 20 A CA 0.458 52.539 52.037 0.072 0.000 0.757 20 A CB 0.265 19.288 19.000 0.039 0.000 0.996 20 A HN 0.265 nan 8.150 nan 0.000 0.504 21 D N 3.363 123.800 120.400 0.062 0.000 2.249 21 D HA 0.330 4.972 4.640 0.003 0.000 0.246 21 D C -1.696 174.619 176.300 0.026 0.000 1.114 21 D CA -1.880 52.145 54.000 0.042 0.000 0.854 21 D CB 1.492 42.323 40.800 0.051 0.000 1.132 21 D HN 0.163 nan 8.370 nan 0.000 0.461 22 P HA -0.111 nan 4.420 nan 0.000 0.218 22 P C 0.611 177.913 177.300 0.003 0.000 1.146 22 P CA 1.022 64.121 63.100 -0.003 0.000 0.813 22 P CB 0.325 32.022 31.700 -0.006 0.000 0.778 23 E N -1.373 118.835 120.200 0.015 0.000 2.427 23 E HA -0.011 4.340 4.350 0.003 0.000 0.196 23 E C 0.148 176.765 176.600 0.028 0.000 1.028 23 E CA 0.488 56.899 56.400 0.018 0.000 0.864 23 E CB -0.385 29.327 29.700 0.020 0.000 0.813 23 E HN 0.247 nan 8.360 nan 0.000 0.514 24 T N 2.269 116.847 114.554 0.041 0.000 2.814 24 T HA 0.093 4.444 4.350 0.003 0.000 0.297 24 T C 0.373 175.101 174.700 0.048 0.000 0.956 24 T CA -0.175 61.966 62.100 0.069 0.000 1.123 24 T CB 0.998 69.944 68.868 0.130 0.000 0.902 24 T HN 0.146 nan 8.240 nan 0.000 0.528 25 T N 1.429 116.018 114.554 0.058 0.000 2.899 25 T HA 0.322 4.674 4.350 0.003 0.000 0.284 25 T C 1.353 176.090 174.700 0.061 0.000 1.004 25 T CA -1.006 61.117 62.100 0.038 0.000 1.043 25 T CB 0.793 69.685 68.868 0.040 0.000 1.013 25 T HN 0.274 nan 8.240 nan 0.000 0.518 26 L N 1.623 122.856 121.223 0.017 0.000 2.083 26 L HA 0.066 4.408 4.340 0.003 0.000 0.209 26 L C 2.146 179.082 176.870 0.110 0.000 1.083 26 L CA 1.544 56.406 54.840 0.036 0.000 0.752 26 L CB -1.272 40.769 42.059 -0.030 0.000 0.899 26 L HN 0.781 nan 8.230 nan 0.000 0.433 27 L N -0.003 121.264 121.223 0.074 0.000 2.012 27 L HA -0.120 4.222 4.340 0.003 0.000 0.210 27 L C 2.536 179.457 176.870 0.086 0.000 1.073 27 L CA 2.147 57.030 54.840 0.071 0.000 0.748 27 L CB -1.151 40.938 42.059 0.052 0.000 0.891 27 L HN 0.294 nan 8.230 nan 0.000 0.431 28 A N -1.573 121.301 122.820 0.091 0.000 1.908 28 A HA -0.299 4.022 4.320 0.003 0.000 0.218 28 A C 2.306 179.949 177.584 0.098 0.000 1.181 28 A CA 1.973 54.060 52.037 0.083 0.000 0.627 28 A CB -1.224 17.823 19.000 0.080 0.000 0.818 28 A HN 0.607 nan 8.150 nan 0.000 0.445 29 Y N 0.224 120.554 120.300 0.050 0.000 2.145 29 Y HA -0.152 4.399 4.550 0.002 0.000 0.286 29 Y C 2.129 178.077 175.900 0.080 0.000 1.145 29 Y CA 1.914 60.063 58.100 0.081 0.000 1.148 29 Y CB -0.216 38.322 38.460 0.130 0.000 0.981 29 Y HN 0.230 nan 8.280 nan 0.000 0.507 30 L N -0.533 120.833 121.223 0.238 0.000 2.017 30 L HA -0.259 4.083 4.340 0.003 0.000 0.208 30 L C 2.551 179.449 176.870 0.045 0.000 1.073 30 L CA 1.696 56.624 54.840 0.148 0.000 0.745 30 L CB -0.488 41.645 42.059 0.122 0.000 0.894 30 L HN 0.133 nan 8.230 nan 0.000 0.432 31 R N -0.525 119.994 120.500 0.032 0.000 2.075 31 R HA -0.027 4.314 4.340 0.003 0.000 0.226 31 R C 2.228 178.516 176.300 -0.020 0.000 1.114 31 R CA 1.016 57.121 56.100 0.008 0.000 0.972 31 R CB -0.049 30.264 30.300 0.021 0.000 0.869 31 R HN 0.327 nan 8.270 nan 0.000 0.437 32 R N -0.570 119.904 120.500 -0.043 0.000 2.307 32 R HA 0.086 4.428 4.340 0.003 0.000 0.200 32 R C 1.697 177.917 176.300 -0.134 0.000 0.893 32 R CA 0.307 56.368 56.100 -0.065 0.000 1.042 32 R CB 0.396 30.673 30.300 -0.038 0.000 1.059 32 R HN -0.083 nan 8.270 nan 0.000 0.530 33 K N 0.762 121.015 120.400 -0.245 0.000 2.240 33 K HA 0.169 4.491 4.320 0.003 0.000 0.202 33 K C 1.505 177.949 176.600 -0.261 0.000 1.053 33 K CA 0.654 56.719 56.287 -0.370 0.000 0.973 33 K CB 0.323 32.303 32.500 -0.867 0.000 0.924 33 K HN -0.036 nan 8.250 nan 0.000 0.477 34 L N -0.391 120.712 121.223 -0.200 0.000 2.477 34 L HA 0.289 4.631 4.340 0.003 0.000 0.220 34 L C 0.893 177.736 176.870 -0.045 0.000 1.106 34 L CA 0.443 55.235 54.840 -0.080 0.000 0.851 34 L CB 0.079 42.144 42.059 0.009 0.000 0.994 34 L HN 0.541 nan 8.230 nan 0.000 0.462 35 G N 1.128 109.901 108.800 -0.045 0.000 2.160 35 G HA2 -0.284 3.678 3.960 0.003 0.000 0.251 35 G HA3 -0.284 3.678 3.960 0.003 0.000 0.251 35 G C 0.078 174.970 174.900 -0.013 0.000 1.008 35 G CA -0.153 44.930 45.100 -0.028 0.000 0.724 35 G HN 0.244 nan 8.290 nan 0.000 0.514 36 L N -0.196 121.025 121.223 -0.003 0.000 2.288 36 L HA 0.503 4.845 4.340 0.003 0.000 0.283 36 L C 1.486 178.355 176.870 -0.003 0.000 1.072 36 L CA -0.687 54.154 54.840 0.001 0.000 0.862 36 L CB 1.036 43.104 42.059 0.014 0.000 1.245 36 L HN 0.071 nan 8.230 nan 0.000 0.432 37 R N 1.216 121.710 120.500 -0.010 0.000 2.359 37 R HA 0.112 4.454 4.340 0.003 0.000 0.231 37 R C 1.991 178.267 176.300 -0.040 0.000 0.913 37 R CA 0.281 56.373 56.100 -0.014 0.000 1.075 37 R CB 0.403 30.702 30.300 -0.000 0.000 1.087 37 R HN 0.764 nan 8.270 nan 0.000 0.515 38 G N 0.048 108.821 108.800 -0.045 0.000 2.440 38 G HA2 -0.201 3.760 3.960 0.003 0.000 0.218 38 G HA3 -0.201 3.760 3.960 0.003 0.000 0.218 38 G C 0.472 175.306 174.900 -0.109 0.000 1.154 38 G CA 0.716 45.773 45.100 -0.072 0.000 0.767 38 G HN 0.227 nan 8.290 nan 0.000 0.552 39 T N 2.366 116.873 114.554 -0.079 0.000 2.814 39 T HA 0.425 4.776 4.350 0.003 0.000 0.297 39 T C -0.047 174.589 174.700 -0.107 0.000 0.956 39 T CA -0.128 61.923 62.100 -0.081 0.000 1.123 39 T CB 1.363 70.212 68.868 -0.031 0.000 0.902 39 T HN 0.003 nan 8.240 nan 0.000 0.528 40 K N 2.149 122.445 120.400 -0.173 0.000 2.221 40 K HA 0.505 4.826 4.320 0.003 0.000 0.243 40 K C -0.590 175.990 176.600 -0.035 0.000 0.968 40 K CA -1.156 54.999 56.287 -0.219 0.000 0.846 40 K CB 1.958 34.024 32.500 -0.723 0.000 1.141 40 K HN 0.377 nan 8.250 nan 0.000 0.434 41 L N 0.903 122.183 121.223 0.094 0.000 2.265 41 L HA 0.422 4.763 4.340 0.003 0.000 0.288 41 L C 0.778 177.812 176.870 0.273 0.000 1.058 41 L CA 0.625 55.556 54.840 0.151 0.000 0.809 41 L CB 1.036 43.175 42.059 0.134 0.000 1.179 41 L HN 0.854 nan 8.230 nan 0.000 0.429 42 G N 2.120 111.041 108.800 0.202 0.000 2.692 42 G HA2 0.086 4.048 3.960 0.003 0.000 0.201 42 G HA3 0.086 4.048 3.960 0.003 0.000 0.201 42 G C 0.724 175.697 174.900 0.121 0.000 1.063 42 G CA 0.689 45.916 45.100 0.212 0.000 0.790 42 G HN 0.864 nan 8.290 nan 0.000 0.599 43 C N -3.571 115.786 119.300 0.096 0.000 4.673 43 C HA 0.547 5.009 4.460 0.003 0.000 0.528 43 C C 1.996 177.020 174.990 0.057 0.000 1.406 43 C CA 0.635 59.695 59.018 0.069 0.000 2.438 43 C CB 0.297 28.076 27.740 0.065 0.000 3.494 43 C HN 1.530 nan 8.230 nan 0.000 0.537 44 G N 2.607 111.442 108.800 0.059 0.000 2.168 44 G HA2 -0.284 3.678 3.960 0.003 0.000 0.263 44 G HA3 -0.284 3.678 3.960 0.003 0.000 0.263 44 G C 0.248 175.173 174.900 0.041 0.000 0.977 44 G CA 1.239 46.368 45.100 0.048 0.000 0.659 44 G HN 1.196 nan 8.290 nan 0.000 0.533 45 E N -1.641 118.585 120.200 0.042 0.000 2.810 45 E HA 0.454 4.806 4.350 0.003 0.000 0.214 45 E C 1.435 178.057 176.600 0.038 0.000 0.980 45 E CA 0.293 56.715 56.400 0.036 0.000 1.159 45 E CB 0.285 30.005 29.700 0.033 0.000 1.047 45 E HN 1.524 nan 8.360 nan 0.000 0.484 46 G N 0.504 109.331 108.800 0.044 0.000 2.179 46 G HA2 -0.338 3.624 3.960 0.003 0.000 0.260 46 G HA3 -0.338 3.624 3.960 0.003 0.000 0.260 46 G C 0.951 175.881 174.900 0.051 0.000 0.977 46 G CA 0.103 45.230 45.100 0.045 0.000 0.641 46 G HN 0.570 nan 8.290 nan 0.000 0.533 47 G N -0.413 108.419 108.800 0.054 0.000 2.683 47 G HA2 0.208 4.170 3.960 0.003 0.000 0.213 47 G HA3 0.208 4.170 3.960 0.003 0.000 0.213 47 G C 1.803 176.748 174.900 0.074 0.000 1.142 47 G CA 2.089 47.224 45.100 0.058 0.000 0.793 47 G HN 1.536 nan 8.290 nan 0.000 0.534 48 C N -2.342 117.008 119.300 0.082 0.000 3.097 48 C HA 0.576 5.037 4.460 0.003 0.000 0.335 48 C C 2.267 177.323 174.990 0.110 0.000 1.283 48 C CA 0.634 59.713 59.018 0.102 0.000 1.778 48 C CB -0.006 27.798 27.740 0.107 0.000 2.365 48 C HN 1.076 nan 8.230 nan 0.000 0.627 49 G N 1.034 109.891 108.800 0.095 0.000 2.184 49 G HA2 -0.191 3.771 3.960 0.003 0.000 0.264 49 G HA3 -0.191 3.771 3.960 0.003 0.000 0.264 49 G C 1.291 176.238 174.900 0.079 0.000 0.975 49 G CA 0.873 46.030 45.100 0.095 0.000 0.642 49 G HN 1.511 nan 8.290 nan 0.000 0.536 50 A N -0.126 122.737 122.820 0.071 0.000 2.076 50 A HA 0.064 4.386 4.320 0.003 0.000 0.220 50 A C 2.522 180.093 177.584 -0.022 0.000 1.160 50 A CA 2.464 54.513 52.037 0.021 0.000 0.653 50 A CB -0.894 18.135 19.000 0.050 0.000 0.801 50 A HN 1.851 nan 8.150 nan 0.000 0.455 51 C N -2.062 117.246 119.300 0.014 0.000 2.693 51 C HA 0.359 4.821 4.460 0.003 0.000 0.286 51 C C 0.825 175.823 174.990 0.013 0.000 1.277 51 C CA -0.413 58.609 59.018 0.006 0.000 1.705 51 C CB -2.091 25.666 27.740 0.027 0.000 1.879 51 C HN 0.322 nan 8.230 nan 0.000 0.607 52 T N 2.964 117.532 114.554 0.023 0.000 2.867 52 T HA 0.395 4.747 4.350 0.003 0.000 0.297 52 T C 0.348 175.053 174.700 0.008 0.000 0.989 52 T CA 0.799 62.917 62.100 0.031 0.000 1.159 52 T CB 0.573 69.475 68.868 0.058 0.000 0.928 52 T HN 0.859 nan 8.240 nan 0.000 0.538 53 V N 1.522 121.437 119.914 0.000 0.000 3.126 53 V HA 0.736 4.857 4.120 0.003 0.000 0.314 53 V C -0.450 175.620 176.094 -0.040 0.000 1.138 53 V CA -1.502 60.785 62.300 -0.022 0.000 1.034 53 V CB 2.280 34.091 31.823 -0.021 0.000 1.075 53 V HN 0.844 nan 8.190 nan 0.000 0.442 54 M N 2.236 121.803 119.600 -0.054 0.000 2.300 54 M HA 0.621 5.103 4.480 0.003 0.000 0.348 54 M C -1.565 174.634 176.300 -0.168 0.000 1.151 54 M CA -0.600 54.647 55.300 -0.087 0.000 1.046 54 M CB 1.224 33.829 32.600 0.007 0.000 1.647 54 M HN 0.719 nan 8.290 nan 0.000 0.451 55 L N 3.112 124.091 121.223 -0.407 0.000 2.334 55 L HA 0.617 4.958 4.340 0.003 0.000 0.276 55 L C -0.612 175.947 176.870 -0.519 0.000 1.014 55 L CA -0.606 53.925 54.840 -0.514 0.000 0.815 55 L CB 2.191 43.777 42.059 -0.789 0.000 1.268 55 L HN 0.693 nan 8.230 nan 0.000 0.428 56 S N 2.018 117.596 115.700 -0.203 0.000 2.536 56 S HA 0.721 5.193 4.470 0.003 0.000 0.287 56 S C -1.099 173.485 174.600 -0.026 0.000 1.101 56 S CA -0.922 57.231 58.200 -0.078 0.000 0.950 56 S CB 2.412 65.668 63.200 0.095 0.000 1.056 56 S HN 0.655 nan 8.310 nan 0.000 0.481 57 K N 0.526 120.922 120.400 -0.007 0.000 2.555 57 K HA 0.397 4.719 4.320 0.003 0.000 0.279 57 K C -1.940 174.679 176.600 0.031 0.000 0.986 57 K CA -0.982 55.336 56.287 0.050 0.000 0.880 57 K CB 1.135 33.704 32.500 0.114 0.000 1.474 57 K HN 0.545 nan 8.250 nan 0.000 0.433 58 Y N 2.063 122.343 120.300 -0.034 0.000 2.504 58 Y HA 0.125 4.677 4.550 0.003 0.000 0.351 58 Y C -0.464 175.430 175.900 -0.010 0.000 0.988 58 Y CA -0.223 57.853 58.100 -0.040 0.000 1.239 58 Y CB 0.706 39.137 38.460 -0.048 0.000 1.128 58 Y HN 0.643 nan 8.280 nan 0.000 0.525 59 D N 6.093 126.255 120.400 -0.396 0.000 2.344 59 D HA 0.066 4.707 4.640 0.003 0.000 0.253 59 D C 0.842 176.934 176.300 -0.345 0.000 1.255 59 D CA 0.192 54.034 54.000 -0.263 0.000 0.894 59 D CB 0.682 41.350 40.800 -0.220 0.000 1.067 59 D HN 0.758 nan 8.370 nan 0.000 0.492 60 R N 2.731 123.188 120.500 -0.072 0.000 2.152 60 R HA -0.116 4.225 4.340 0.003 0.000 0.232 60 R C 1.775 178.066 176.300 -0.015 0.000 1.117 60 R CA 0.652 56.782 56.100 0.049 0.000 0.981 60 R CB 0.067 30.442 30.300 0.125 0.000 0.870 60 R HN 0.382 nan 8.270 nan 0.000 0.451 61 L N 0.406 121.598 121.223 -0.052 0.000 2.418 61 L HA -0.055 4.286 4.340 0.003 0.000 0.218 61 L C 1.671 178.498 176.870 -0.073 0.000 1.125 61 L CA 1.363 56.175 54.840 -0.047 0.000 0.835 61 L CB 0.216 42.249 42.059 -0.042 0.000 0.953 61 L HN 0.110 nan 8.230 nan 0.000 0.454 62 Q N -1.495 118.229 119.800 -0.128 0.000 2.281 62 Q HA 0.037 4.379 4.340 0.003 0.000 0.215 62 Q C -0.440 175.465 176.000 -0.158 0.000 0.867 62 Q CA -0.005 55.718 55.803 -0.134 0.000 0.940 62 Q CB 0.849 29.496 28.738 -0.152 0.000 1.111 62 Q HN 0.256 nan 8.270 nan 0.000 0.513 63 D N 1.855 122.126 120.400 -0.214 0.000 2.689 63 D HA -0.172 4.470 4.640 0.003 0.000 0.237 63 D C -0.385 175.719 176.300 -0.326 0.000 1.148 63 D CA 1.313 55.196 54.000 -0.196 0.000 0.656 63 D CB -0.678 40.138 40.800 0.027 0.000 1.050 63 D HN 0.218 nan 8.370 nan 0.000 0.426 64 K N 0.292 120.283 120.400 -0.682 0.000 2.542 64 K HA 0.324 4.646 4.320 0.003 0.000 0.259 64 K C -0.435 175.863 176.600 -0.503 0.000 0.932 64 K CA -0.815 55.231 56.287 -0.401 0.000 0.820 64 K CB 1.574 33.937 32.500 -0.227 0.000 1.345 64 K HN -0.152 nan 8.250 nan 0.000 0.432 65 I N 5.866 126.302 120.570 -0.225 0.000 2.556 65 I HA 0.146 4.318 4.170 0.003 0.000 0.284 65 I C 0.594 176.532 176.117 -0.299 0.000 1.114 65 I CA -0.026 61.157 61.300 -0.194 0.000 1.418 65 I CB -0.018 37.924 38.000 -0.096 0.000 1.394 65 I HN 0.536 nan 8.210 nan 0.000 0.552 66 I N 4.311 124.690 120.570 -0.319 0.000 2.646 66 I HA 0.555 4.726 4.170 0.003 0.000 0.299 66 I C -0.903 175.027 176.117 -0.312 0.000 1.036 66 I CA -0.648 60.509 61.300 -0.239 0.000 1.074 66 I CB 2.600 40.574 38.000 -0.043 0.000 1.258 66 I HN 0.385 nan 8.210 nan 0.000 0.430 67 H N 5.482 124.622 119.070 0.118 0.000 2.689 67 H HA 0.608 5.165 4.556 0.002 0.000 0.346 67 H C -1.365 174.043 175.328 0.133 0.000 1.037 67 H CA -0.396 55.669 56.048 0.029 0.000 1.234 67 H CB 1.903 31.644 29.762 -0.035 0.000 1.572 67 H HN 0.739 nan 8.280 nan 0.000 0.524 68 F N -0.341 119.657 119.950 0.080 0.000 2.662 68 F HA 0.594 5.122 4.527 0.002 0.000 0.312 68 F C -0.313 175.505 175.800 0.029 0.000 1.113 68 F CA -1.260 56.757 58.000 0.028 0.000 0.951 68 F CB 1.144 40.143 39.000 -0.002 0.000 1.344 68 F HN 0.344 nan 8.300 nan 0.000 0.462 69 S N 1.113 116.907 115.700 0.157 0.000 2.654 69 S HA 0.945 5.416 4.470 0.003 0.000 0.283 69 S C -0.605 174.086 174.600 0.152 0.000 1.180 69 S CA -0.023 58.218 58.200 0.067 0.000 1.021 69 S CB 1.437 64.668 63.200 0.052 0.000 1.018 69 S HN 1.723 nan 8.310 nan 0.000 0.532 70 A N 1.586 124.452 122.820 0.076 0.000 2.604 70 A HA 0.622 4.943 4.320 0.003 0.000 0.295 70 A C -1.192 176.426 177.584 0.057 0.000 1.067 70 A CA -1.046 51.051 52.037 0.101 0.000 0.683 70 A CB 0.942 20.016 19.000 0.122 0.000 1.281 70 A HN 0.768 nan 8.150 nan 0.000 0.407 71 N N 1.484 120.220 118.700 0.059 0.000 2.401 71 N HA 0.321 5.063 4.740 0.003 0.000 0.255 71 N C 1.135 176.666 175.510 0.036 0.000 1.110 71 N CA 0.623 53.700 53.050 0.047 0.000 0.949 71 N CB 1.657 40.173 38.487 0.049 0.000 1.110 71 N HN 0.776 nan 8.380 nan 0.000 0.490 72 A N 1.776 124.613 122.820 0.028 0.000 2.121 72 A HA -0.148 4.173 4.320 0.003 0.000 0.218 72 A C 2.218 179.820 177.584 0.029 0.000 1.154 72 A CA 0.956 53.007 52.037 0.023 0.000 0.679 72 A CB -0.547 18.468 19.000 0.025 0.000 0.795 72 A HN 0.875 nan 8.150 nan 0.000 0.458 73 C N -2.210 117.110 119.300 0.035 0.000 2.456 73 C HA 0.272 4.733 4.460 0.003 0.000 0.279 73 C C 1.948 176.957 174.990 0.032 0.000 1.427 73 C CA 0.709 59.749 59.018 0.038 0.000 1.778 73 C CB -1.383 26.384 27.740 0.044 0.000 1.842 73 C HN 0.451 nan 8.230 nan 0.000 0.531 74 L N 0.493 121.733 121.223 0.028 0.000 2.701 74 L HA 0.364 4.705 4.340 0.003 0.000 0.238 74 L C 1.542 178.420 176.870 0.014 0.000 1.106 74 L CA 0.248 55.101 54.840 0.023 0.000 0.898 74 L CB -0.186 41.888 42.059 0.026 0.000 1.188 74 L HN 0.219 nan 8.230 nan 0.000 0.508 75 A N 1.800 124.625 122.820 0.009 0.000 2.395 75 A HA 0.453 4.775 4.320 0.003 0.000 0.286 75 A C -2.365 175.198 177.584 -0.035 0.000 1.193 75 A CA -1.119 50.913 52.037 -0.009 0.000 0.852 75 A CB -0.489 18.503 19.000 -0.013 0.000 1.118 75 A HN -0.097 nan 8.150 nan 0.000 0.524 76 P HA 0.117 nan 4.420 nan 0.000 0.271 76 P C 1.179 178.405 177.300 -0.124 0.000 1.216 76 P CA -0.327 62.739 63.100 -0.057 0.000 0.771 76 P CB 0.509 32.184 31.700 -0.042 0.000 0.864 77 I N -0.127 120.341 120.570 -0.169 0.000 2.454 77 I HA -0.218 3.953 4.170 0.003 0.000 0.254 77 I C 1.197 177.142 176.117 -0.286 0.000 1.156 77 I CA 1.476 62.564 61.300 -0.353 0.000 1.433 77 I CB -1.024 36.711 38.000 -0.441 0.000 1.082 77 I HN 0.152 nan 8.210 nan 0.000 0.432 78 C N 2.045 121.256 119.300 -0.148 0.000 2.466 78 C HA -0.053 4.409 4.460 0.003 0.000 0.283 78 C C 2.831 177.775 174.990 -0.077 0.000 1.472 78 C CA 1.465 60.426 59.018 -0.096 0.000 1.765 78 C CB -1.889 25.814 27.740 -0.061 0.000 1.724 78 C HN 0.730 nan 8.230 nan 0.000 0.560 79 T N -2.467 112.035 114.554 -0.086 0.000 3.100 79 T HA 0.166 4.517 4.350 0.003 0.000 0.253 79 T C 0.999 175.676 174.700 -0.039 0.000 1.118 79 T CA 0.621 62.693 62.100 -0.047 0.000 1.058 79 T CB -0.256 68.594 68.868 -0.030 0.000 0.953 79 T HN 0.495 nan 8.240 nan 0.000 0.515 80 L N 0.700 121.855 121.223 -0.114 0.000 2.741 80 L HA 0.368 4.709 4.340 0.003 0.000 0.237 80 L C 0.580 177.456 176.870 0.010 0.000 1.178 80 L CA -0.620 54.139 54.840 -0.135 0.000 0.973 80 L CB -0.590 41.197 42.059 -0.452 0.000 1.255 80 L HN 0.282 nan 8.230 nan 0.000 0.498 81 H N 0.702 119.749 119.070 -0.039 0.000 3.004 81 H HA -0.003 4.555 4.556 0.002 0.000 0.316 81 H C 0.325 175.707 175.328 0.090 0.000 1.014 81 H CA 0.368 56.412 56.048 -0.007 0.000 1.454 81 H CB 0.099 29.783 29.762 -0.130 0.000 1.472 81 H HN 0.142 nan 8.280 nan 0.000 0.571 82 H N 1.006 119.960 119.070 -0.194 0.000 2.862 82 H HA -0.160 4.398 4.556 0.002 0.000 0.290 82 H C -0.773 174.602 175.328 0.079 0.000 1.211 82 H CA 0.765 56.782 56.048 -0.051 0.000 1.140 82 H CB -2.193 27.509 29.762 -0.100 0.000 1.341 82 H HN 0.234 nan 8.280 nan 0.000 0.392 83 V N -0.670 119.392 119.914 0.246 0.000 2.667 83 V HA 0.794 4.916 4.120 0.003 0.000 0.308 83 V C 0.650 176.890 176.094 0.243 0.000 1.048 83 V CA -0.456 61.952 62.300 0.180 0.000 0.928 83 V CB 2.221 34.107 31.823 0.106 0.000 1.004 83 V HN 0.526 nan 8.190 nan 0.000 0.444 84 A N 3.873 126.784 122.820 0.152 0.000 2.260 84 A HA 0.757 5.078 4.320 0.003 0.000 0.314 84 A C -0.590 177.061 177.584 0.112 0.000 1.257 84 A CA -0.437 51.704 52.037 0.173 0.000 0.871 84 A CB 0.897 19.938 19.000 0.067 0.000 1.166 84 A HN 0.651 nan 8.150 nan 0.000 0.522 85 V N 2.673 122.684 119.914 0.163 0.000 2.439 85 V HA 0.492 4.613 4.120 0.003 0.000 0.282 85 V C 0.290 176.423 176.094 0.065 0.000 1.039 85 V CA -0.153 62.202 62.300 0.092 0.000 0.913 85 V CB 1.571 33.482 31.823 0.147 0.000 0.983 85 V HN 0.908 nan 8.190 nan 0.000 0.460 86 T N 3.495 118.054 114.554 0.007 0.000 2.792 86 T HA 0.578 4.930 4.350 0.003 0.000 0.280 86 T C 0.154 174.814 174.700 -0.067 0.000 0.990 86 T CA -0.491 61.589 62.100 -0.034 0.000 0.960 86 T CB 1.484 70.317 68.868 -0.059 0.000 0.939 86 T HN 0.926 nan 8.240 nan 0.000 0.439 87 T N -0.838 113.672 114.554 -0.073 0.000 2.919 87 T HA 0.461 4.812 4.350 0.003 0.000 0.282 87 T C 1.513 176.132 174.700 -0.135 0.000 1.020 87 T CA -0.666 61.387 62.100 -0.078 0.000 0.994 87 T CB 1.140 69.987 68.868 -0.035 0.000 1.180 87 T HN 0.187 nan 8.240 nan 0.000 0.566 88 V N 1.433 121.278 119.914 -0.115 0.000 2.380 88 V HA -0.165 3.957 4.120 0.003 0.000 0.251 88 V C 2.532 178.556 176.094 -0.118 0.000 1.063 88 V CA 2.593 64.816 62.300 -0.129 0.000 1.055 88 V CB -1.003 30.770 31.823 -0.083 0.000 0.657 88 V HN 0.966 nan 8.190 nan 0.000 0.455 89 E N -0.028 120.124 120.200 -0.081 0.000 2.482 89 E HA -0.013 4.339 4.350 0.003 0.000 0.196 89 E C 1.985 178.545 176.600 -0.066 0.000 1.047 89 E CA 1.065 57.430 56.400 -0.058 0.000 0.869 89 E CB -0.562 29.118 29.700 -0.033 0.000 0.836 89 E HN 0.624 nan 8.360 nan 0.000 0.520 90 G N 2.037 110.777 108.800 -0.101 0.000 2.712 90 G HA2 0.038 3.999 3.960 0.003 0.000 0.212 90 G HA3 0.038 3.999 3.960 0.003 0.000 0.212 90 G C 1.622 176.433 174.900 -0.147 0.000 1.142 90 G CA 0.484 45.522 45.100 -0.102 0.000 0.789 90 G HN 0.437 nan 8.290 nan 0.000 0.535 91 I N -3.463 116.974 120.570 -0.221 0.000 4.035 91 I HA 0.586 4.758 4.170 0.003 0.000 0.321 91 I C 0.715 176.810 176.117 -0.036 0.000 1.289 91 I CA 0.232 61.375 61.300 -0.261 0.000 1.236 91 I CB 0.886 38.449 38.000 -0.728 0.000 1.076 91 I HN 0.058 nan 8.210 nan 0.000 0.418 92 G N 0.742 109.527 108.800 -0.024 0.000 2.355 92 G HA2 0.475 4.437 3.960 0.003 0.000 0.296 92 G HA3 0.475 4.437 3.960 0.003 0.000 0.296 92 G C -1.370 173.539 174.900 0.015 0.000 1.507 92 G CA 0.032 45.154 45.100 0.036 0.000 0.823 92 G HN 0.479 nan 8.290 nan 0.000 0.569 93 S N -1.919 113.795 115.700 0.023 0.000 2.588 93 S HA 0.657 5.129 4.470 0.003 0.000 0.269 93 S C 0.948 175.560 174.600 0.019 0.000 1.157 93 S CA 0.558 58.767 58.200 0.015 0.000 0.824 93 S CB 1.311 64.515 63.200 0.006 0.000 1.126 93 S HN 1.997 nan 8.310 nan 0.000 0.464 94 T N -1.110 113.454 114.554 0.016 0.000 3.051 94 T HA 0.078 4.429 4.350 0.003 0.000 0.269 94 T C 1.020 175.728 174.700 0.012 0.000 1.127 94 T CA 0.825 62.934 62.100 0.015 0.000 1.107 94 T CB -0.517 68.359 68.868 0.013 0.000 0.898 94 T HN 0.651 nan 8.240 nan 0.000 0.517 95 K N 0.775 121.181 120.400 0.011 0.000 2.356 95 K HA 0.108 4.430 4.320 0.003 0.000 0.195 95 K C 2.122 178.728 176.600 0.010 0.000 1.037 95 K CA 1.080 57.373 56.287 0.009 0.000 1.014 95 K CB 0.339 32.843 32.500 0.006 0.000 0.815 95 K HN 0.644 nan 8.250 nan 0.000 0.507 96 T N -2.023 112.538 114.554 0.012 0.000 3.330 96 T HA 0.225 4.577 4.350 0.003 0.000 0.185 96 T C 0.129 174.839 174.700 0.017 0.000 0.874 96 T CA -0.516 61.593 62.100 0.014 0.000 1.268 96 T CB 0.306 69.183 68.868 0.015 0.000 1.866 96 T HN -0.071 nan 8.240 nan 0.000 0.395 97 R N 0.080 120.594 120.500 0.023 0.000 2.566 97 R HA 0.535 4.877 4.340 0.003 0.000 0.271 97 R C -1.563 174.762 176.300 0.041 0.000 1.071 97 R CA -0.732 55.383 56.100 0.026 0.000 0.915 97 R CB 1.687 32.000 30.300 0.022 0.000 1.228 97 R HN 0.450 nan 8.270 nan 0.000 0.449 98 L N 3.785 125.036 121.223 0.046 0.000 2.426 98 L HA 0.185 4.526 4.340 0.003 0.000 0.271 98 L C 0.947 177.879 176.870 0.104 0.000 1.169 98 L CA -0.206 54.679 54.840 0.075 0.000 0.836 98 L CB 0.381 42.482 42.059 0.071 0.000 1.112 98 L HN 0.500 nan 8.230 nan 0.000 0.465 99 H N 4.548 123.653 119.070 0.059 0.000 2.790 99 H HA 0.041 4.598 4.556 0.002 0.000 0.358 99 H C -1.767 173.649 175.328 0.148 0.000 1.103 99 H CA -1.232 54.874 56.048 0.096 0.000 1.426 99 H CB 1.688 31.503 29.762 0.089 0.000 1.424 99 H HN 0.353 nan 8.280 nan 0.000 0.599 100 P HA -0.196 nan 4.420 nan 0.000 0.217 100 P C 1.724 179.340 177.300 0.526 0.000 1.151 100 P CA 0.960 64.179 63.100 0.198 0.000 0.849 100 P CB 0.251 32.064 31.700 0.189 0.000 0.787 101 V N -0.369 119.966 119.914 0.701 0.000 2.287 101 V HA -0.306 3.815 4.120 0.003 0.000 0.248 101 V C 2.460 178.864 176.094 0.516 0.000 1.053 101 V CA 1.972 64.628 62.300 0.593 0.000 1.027 101 V CB -1.289 30.703 31.823 0.282 0.000 0.646 101 V HN 0.212 nan 8.190 nan 0.000 0.447 102 Q N -0.408 119.608 119.800 0.360 0.000 2.079 102 Q HA -0.226 4.116 4.340 0.003 0.000 0.200 102 Q C 2.376 178.484 176.000 0.180 0.000 0.974 102 Q CA 1.682 57.623 55.803 0.229 0.000 0.840 102 Q CB -0.234 28.599 28.738 0.158 0.000 0.898 102 Q HN 0.732 nan 8.270 nan 0.000 0.430 103 E N 1.183 121.489 120.200 0.177 0.000 2.077 103 E HA -0.211 4.141 4.350 0.003 0.000 0.193 103 E C 1.972 178.621 176.600 0.081 0.000 0.989 103 E CA 0.899 57.360 56.400 0.102 0.000 0.800 103 E CB 0.161 29.909 29.700 0.080 0.000 0.746 103 E HN 0.247 nan 8.360 nan 0.000 0.452 104 R N 0.120 120.716 120.500 0.161 0.000 2.093 104 R HA -0.007 4.334 4.340 0.003 0.000 0.224 104 R C 2.598 178.896 176.300 -0.003 0.000 1.101 104 R CA 1.032 57.190 56.100 0.097 0.000 0.979 104 R CB -0.310 30.102 30.300 0.186 0.000 0.877 104 R HN 0.294 nan 8.270 nan 0.000 0.441 105 I N 0.824 121.411 120.570 0.029 0.000 2.315 105 I HA -0.223 3.949 4.170 0.003 0.000 0.248 105 I C 2.238 178.281 176.117 -0.123 0.000 1.117 105 I CA 1.156 62.353 61.300 -0.171 0.000 1.404 105 I CB -0.057 37.861 38.000 -0.136 0.000 1.071 105 I HN 0.131 nan 8.210 nan 0.000 0.419 106 A N 0.658 123.446 122.820 -0.055 0.000 1.873 106 A HA -0.209 4.112 4.320 0.003 0.000 0.215 106 A C 2.303 179.787 177.584 -0.165 0.000 1.186 106 A CA 1.651 53.644 52.037 -0.074 0.000 0.616 106 A CB -0.491 18.494 19.000 -0.026 0.000 0.823 106 A HN 0.388 nan 8.150 nan 0.000 0.442 107 K N 0.193 120.493 120.400 -0.167 0.000 2.288 107 K HA 0.018 4.339 4.320 0.003 0.000 0.201 107 K C 1.536 177.860 176.600 -0.460 0.000 1.048 107 K CA 1.150 57.281 56.287 -0.260 0.000 0.956 107 K CB -0.037 32.378 32.500 -0.143 0.000 0.746 107 K HN 0.381 nan 8.250 nan 0.000 0.461 108 S N 0.310 115.809 115.700 -0.335 0.000 2.650 108 S HA 0.005 4.477 4.470 0.003 0.000 0.219 108 S C -0.339 174.116 174.600 -0.241 0.000 0.960 108 S CA -0.045 57.986 58.200 -0.282 0.000 0.925 108 S CB -0.232 62.865 63.200 -0.172 0.000 0.775 108 S HN 0.308 nan 8.310 nan 0.000 0.525 109 H N -1.090 117.940 119.070 -0.067 0.000 2.886 109 H HA -0.142 4.416 4.556 0.002 0.000 0.294 109 H C 1.136 176.411 175.328 -0.089 0.000 1.246 109 H CA 0.640 56.649 56.048 -0.064 0.000 1.142 109 H CB -1.802 27.929 29.762 -0.051 0.000 1.358 109 H HN 0.519 nan 8.280 nan 0.000 0.406 110 G N -0.307 108.441 108.800 -0.086 0.000 2.985 110 G HA2 0.159 4.121 3.960 0.003 0.000 0.209 110 G HA3 0.159 4.121 3.960 0.003 0.000 0.209 110 G C 0.478 175.316 174.900 -0.104 0.000 1.165 110 G CA 0.743 45.762 45.100 -0.135 0.000 0.776 110 G HN 0.345 nan 8.290 nan 0.000 0.541 111 S N -0.677 114.990 115.700 -0.056 0.000 2.659 111 S HA 0.475 4.946 4.470 0.003 0.000 0.312 111 S C 0.432 175.028 174.600 -0.007 0.000 1.114 111 S CA -0.646 57.536 58.200 -0.031 0.000 1.063 111 S CB 1.583 64.771 63.200 -0.019 0.000 0.996 111 S HN 0.347 nan 8.310 nan 0.000 0.478 112 Q N 1.755 121.548 119.800 -0.012 0.000 2.304 112 Q HA 0.071 4.412 4.340 0.003 0.000 0.199 112 Q C 2.346 178.353 176.000 0.011 0.000 0.997 112 Q CA 0.919 56.719 55.803 -0.003 0.000 0.846 112 Q CB -0.585 28.140 28.738 -0.022 0.000 1.004 112 Q HN 0.968 nan 8.270 nan 0.000 0.555 113 C N -0.147 119.162 119.300 0.015 0.000 2.419 113 C HA 0.216 4.678 4.460 0.003 0.000 0.281 113 C C 1.786 176.824 174.990 0.080 0.000 1.336 113 C CA 0.543 59.584 59.018 0.039 0.000 1.770 113 C CB -1.260 26.499 27.740 0.032 0.000 1.929 113 C HN 0.901 nan 8.230 nan 0.000 0.509 114 G N -0.788 108.056 108.800 0.073 0.000 2.199 114 G HA2 -0.350 3.612 3.960 0.003 0.000 0.254 114 G HA3 -0.350 3.612 3.960 0.003 0.000 0.254 114 G C 0.461 175.427 174.900 0.111 0.000 0.982 114 G CA 0.497 45.641 45.100 0.073 0.000 0.632 114 G HN 0.574 nan 8.290 nan 0.000 0.529 115 F N 1.493 121.441 119.950 -0.004 0.000 2.234 115 F HA -0.004 4.525 4.527 0.002 0.000 0.299 115 F C 2.835 178.644 175.800 0.014 0.000 1.087 115 F CA 2.294 60.297 58.000 0.005 0.000 1.340 115 F CB -0.193 38.810 39.000 0.004 0.000 1.031 115 F HN 0.592 nan 8.300 nan 0.000 0.500 116 C N -1.876 117.493 119.300 0.114 0.000 2.594 116 C HA 0.104 4.566 4.460 0.003 0.000 0.265 116 C C 2.407 177.408 174.990 0.018 0.000 1.351 116 C CA 0.620 59.672 59.018 0.057 0.000 1.744 116 C CB -1.607 26.180 27.740 0.078 0.000 1.890 116 C HN 0.361 nan 8.230 nan 0.000 0.551 117 T N 2.803 117.359 114.554 0.004 0.000 2.708 117 T HA -0.053 4.298 4.350 0.003 0.000 0.266 117 T C -0.313 174.402 174.700 0.025 0.000 1.037 117 T CA 2.216 64.326 62.100 0.017 0.000 1.146 117 T CB -1.358 67.517 68.868 0.012 0.000 0.865 117 T HN 0.419 nan 8.240 nan 0.000 0.435 118 P HA -0.080 nan 4.420 nan 0.000 0.215 118 P C 1.798 179.101 177.300 0.004 0.000 1.157 118 P CA 1.300 64.382 63.100 -0.029 0.000 0.874 118 P CB -0.513 31.133 31.700 -0.091 0.000 0.790 119 G N -0.619 108.185 108.800 0.007 0.000 2.422 119 G HA2 -0.224 3.737 3.960 0.003 0.000 0.218 119 G HA3 -0.224 3.737 3.960 0.003 0.000 0.218 119 G C 1.530 176.512 174.900 0.136 0.000 1.146 119 G CA 0.540 45.673 45.100 0.055 0.000 0.769 119 G HN 0.239 nan 8.290 nan 0.000 0.547 120 I N 0.182 120.849 120.570 0.161 0.000 2.286 120 I HA -0.114 4.057 4.170 0.003 0.000 0.245 120 I C 2.754 179.082 176.117 0.351 0.000 1.104 120 I CA 0.273 61.736 61.300 0.273 0.000 1.397 120 I CB -0.166 37.914 38.000 0.133 0.000 1.072 120 I HN 0.012 nan 8.210 nan 0.000 0.417 121 V N 0.641 120.700 119.914 0.242 0.000 2.287 121 V HA -0.317 3.805 4.120 0.003 0.000 0.248 121 V C 2.547 178.711 176.094 0.117 0.000 1.053 121 V CA 1.672 64.097 62.300 0.207 0.000 1.027 121 V CB -0.456 31.442 31.823 0.125 0.000 0.646 121 V HN 0.369 nan 8.190 nan 0.000 0.447 122 M N -0.576 119.072 119.600 0.079 0.000 2.175 122 M HA -0.093 4.388 4.480 0.003 0.000 0.264 122 M C 2.420 178.768 176.300 0.080 0.000 1.063 122 M CA 1.516 56.844 55.300 0.046 0.000 1.119 122 M CB -1.547 31.055 32.600 0.003 0.000 1.377 122 M HN 0.341 nan 8.290 nan 0.000 0.415 123 S N 0.669 116.444 115.700 0.125 0.000 2.359 123 S HA -0.174 4.298 4.470 0.003 0.000 0.224 123 S C 1.883 176.442 174.600 -0.069 0.000 1.035 123 S CA 1.592 59.831 58.200 0.066 0.000 1.018 123 S CB -0.299 63.011 63.200 0.184 0.000 0.876 123 S HN 0.409 nan 8.310 nan 0.000 0.448 124 M N 0.349 119.964 119.600 0.025 0.000 2.132 124 M HA -0.023 4.459 4.480 0.003 0.000 0.263 124 M C 1.766 177.892 176.300 -0.289 0.000 1.065 124 M CA 1.405 56.556 55.300 -0.249 0.000 1.122 124 M CB -0.700 31.558 32.600 -0.569 0.000 1.365 124 M HN 0.377 nan 8.290 nan 0.000 0.411 125 Y N 0.256 120.378 120.300 -0.297 0.000 2.165 125 Y HA -0.241 4.311 4.550 0.002 0.000 0.286 125 Y C 2.030 177.768 175.900 -0.271 0.000 1.155 125 Y CA 2.492 60.394 58.100 -0.329 0.000 1.164 125 Y CB -0.742 37.520 38.460 -0.329 0.000 0.978 125 Y HN 0.285 nan 8.280 nan 0.000 0.513 126 T N 1.176 115.663 114.554 -0.112 0.000 2.708 126 T HA -0.212 4.140 4.350 0.003 0.000 0.266 126 T C 1.779 176.345 174.700 -0.224 0.000 1.037 126 T CA 1.461 63.473 62.100 -0.148 0.000 1.146 126 T CB -0.710 68.133 68.868 -0.042 0.000 0.865 126 T HN 0.317 nan 8.240 nan 0.000 0.435 127 L N 1.215 122.294 121.223 -0.240 0.000 1.989 127 L HA -0.023 4.318 4.340 0.003 0.000 0.211 127 L C 2.165 178.874 176.870 -0.268 0.000 1.071 127 L CA 1.691 56.386 54.840 -0.241 0.000 0.749 127 L CB -0.887 41.002 42.059 -0.284 0.000 0.890 127 L HN 0.258 nan 8.230 nan 0.000 0.431 128 L N -0.934 120.069 121.223 -0.366 0.000 2.131 128 L HA -0.189 4.153 4.340 0.003 0.000 0.210 128 L C 2.676 179.330 176.870 -0.360 0.000 1.092 128 L CA 1.032 55.647 54.840 -0.374 0.000 0.759 128 L CB -0.514 41.256 42.059 -0.481 0.000 0.903 128 L HN 0.269 nan 8.230 nan 0.000 0.435 129 R N 0.372 120.592 120.500 -0.468 0.000 2.148 129 R HA -0.079 4.263 4.340 0.003 0.000 0.227 129 R C 1.915 178.078 176.300 -0.227 0.000 1.103 129 R CA 1.253 57.083 56.100 -0.450 0.000 0.983 129 R CB -0.301 29.621 30.300 -0.630 0.000 0.874 129 R HN 0.379 nan 8.270 nan 0.000 0.451 130 N N -0.825 117.782 118.700 -0.155 0.000 2.336 130 N HA -0.055 4.686 4.740 0.003 0.000 0.177 130 N C -0.307 175.162 175.510 -0.069 0.000 1.018 130 N CA 0.509 53.524 53.050 -0.058 0.000 0.878 130 N CB 0.334 38.799 38.487 -0.037 0.000 0.997 130 N HN 0.049 nan 8.380 nan 0.000 0.433 131 Q N 0.382 120.120 119.800 -0.104 0.000 2.533 131 Q HA 0.316 4.658 4.340 0.003 0.000 0.251 131 Q C -2.457 173.483 176.000 -0.101 0.000 0.966 131 Q CA -1.744 54.009 55.803 -0.084 0.000 0.714 131 Q CB 1.940 30.635 28.738 -0.072 0.000 1.284 131 Q HN -0.055 nan 8.270 nan 0.000 0.478 132 P HA 0.007 nan 4.420 nan 0.000 0.237 132 P C -0.771 176.513 177.300 -0.026 0.000 1.178 132 P CA 0.693 63.748 63.100 -0.075 0.000 0.766 132 P CB 0.420 32.086 31.700 -0.057 0.000 0.876 133 E N 0.613 120.802 120.200 -0.018 0.000 3.568 133 E HA 0.220 4.572 4.350 0.003 0.000 0.213 133 E C -2.425 174.179 176.600 0.006 0.000 1.197 133 E CA -1.850 54.556 56.400 0.010 0.000 1.126 133 E CB 0.790 30.497 29.700 0.011 0.000 1.285 133 E HN 0.304 nan 8.360 nan 0.000 0.418 134 P HA 0.031 nan 4.420 nan 0.000 0.276 134 P C 0.164 177.479 177.300 0.025 0.000 1.261 134 P CA -0.236 62.863 63.100 -0.002 0.000 0.800 134 P CB 0.863 32.550 31.700 -0.022 0.000 1.066 135 T N -2.988 111.577 114.554 0.018 0.000 2.902 135 T HA 0.191 4.543 4.350 0.003 0.000 0.280 135 T C 1.477 176.205 174.700 0.047 0.000 0.992 135 T CA -0.698 61.421 62.100 0.031 0.000 1.015 135 T CB 0.165 69.044 68.868 0.019 0.000 1.044 135 T HN 0.063 nan 8.240 nan 0.000 0.520 136 V N 1.542 121.491 119.914 0.059 0.000 2.317 136 V HA -0.185 3.936 4.120 0.003 0.000 0.251 136 V C 2.705 178.840 176.094 0.068 0.000 1.065 136 V CA 2.239 64.585 62.300 0.077 0.000 1.049 136 V CB -1.077 30.788 31.823 0.070 0.000 0.651 136 V HN 0.878 nan 8.190 nan 0.000 0.450 137 E N 0.017 120.243 120.200 0.043 0.000 2.072 137 E HA -0.183 4.169 4.350 0.003 0.000 0.191 137 E C 2.195 178.806 176.600 0.018 0.000 0.985 137 E CA 1.251 57.670 56.400 0.032 0.000 0.801 137 E CB -0.304 29.407 29.700 0.019 0.000 0.750 137 E HN 0.686 nan 8.360 nan 0.000 0.452 138 E N 0.075 120.277 120.200 0.003 0.000 2.153 138 E HA -0.132 4.220 4.350 0.003 0.000 0.194 138 E C 2.019 178.587 176.600 -0.053 0.000 0.988 138 E CA 0.688 57.069 56.400 -0.031 0.000 0.811 138 E CB -0.136 29.540 29.700 -0.040 0.000 0.746 138 E HN 0.273 nan 8.360 nan 0.000 0.466 139 I N 1.136 121.708 120.570 0.003 0.000 2.179 139 I HA -0.259 3.912 4.170 0.003 0.000 0.242 139 I C 2.656 178.834 176.117 0.101 0.000 1.088 139 I CA 1.153 62.478 61.300 0.042 0.000 1.357 139 I CB -0.181 37.923 38.000 0.173 0.000 1.051 139 I HN 0.118 nan 8.210 nan 0.000 0.409 140 E N 0.804 121.091 120.200 0.145 0.000 2.077 140 E HA -0.267 4.085 4.350 0.003 0.000 0.193 140 E C 1.542 178.199 176.600 0.095 0.000 0.989 140 E CA 1.377 57.894 56.400 0.195 0.000 0.800 140 E CB 0.007 29.789 29.700 0.136 0.000 0.746 140 E HN 0.354 nan 8.360 nan 0.000 0.452 141 D N -0.158 120.244 120.400 0.003 0.000 2.311 141 D HA -0.104 4.537 4.640 0.003 0.000 0.212 141 D C 1.447 177.675 176.300 -0.120 0.000 0.972 141 D CA 0.835 54.812 54.000 -0.039 0.000 0.887 141 D CB -0.073 40.702 40.800 -0.042 0.000 0.915 141 D HN 0.237 nan 8.370 nan 0.000 0.497 142 A N -0.882 121.764 122.820 -0.290 0.000 2.119 142 A HA -0.046 4.275 4.320 0.003 0.000 0.217 142 A C 1.221 178.454 177.584 -0.584 0.000 1.153 142 A CA 0.516 52.222 52.037 -0.550 0.000 0.692 142 A CB -0.416 18.044 19.000 -0.900 0.000 0.799 142 A HN 0.239 nan 8.150 nan 0.000 0.458 143 F N -1.019 118.951 119.950 0.035 0.000 2.698 143 F HA 0.183 4.711 4.527 0.002 0.000 0.304 143 F C 1.823 177.633 175.800 0.017 0.000 1.108 143 F CA -0.321 57.708 58.000 0.048 0.000 1.263 143 F CB 0.224 39.275 39.000 0.085 0.000 1.013 143 F HN 0.146 nan 8.300 nan 0.000 0.532 144 Q N 0.510 120.374 119.800 0.106 0.000 2.226 144 Q HA -0.106 4.236 4.340 0.003 0.000 0.204 144 Q C 2.244 178.289 176.000 0.076 0.000 0.975 144 Q CA 1.336 57.177 55.803 0.063 0.000 0.866 144 Q CB -0.206 28.547 28.738 0.025 0.000 0.915 144 Q HN 0.564 nan 8.270 nan 0.000 0.440 145 G N 0.034 108.891 108.800 0.096 0.000 3.141 145 G HA2 0.015 3.976 3.960 0.003 0.000 0.218 145 G HA3 0.015 3.976 3.960 0.003 0.000 0.218 145 G C 0.157 175.137 174.900 0.134 0.000 1.170 145 G CA -0.260 44.899 45.100 0.097 0.000 0.769 145 G HN 0.115 nan 8.290 nan 0.000 0.546 146 N N 0.599 119.410 118.700 0.185 0.000 2.399 146 N HA 0.431 5.172 4.740 0.003 0.000 0.280 146 N C -1.114 174.532 175.510 0.226 0.000 1.008 146 N CA -0.304 52.871 53.050 0.210 0.000 0.894 146 N CB 2.449 41.104 38.487 0.281 0.000 1.273 146 N HN -0.026 nan 8.380 nan 0.000 0.486 147 L N 1.163 122.513 121.223 0.212 0.000 2.325 147 L HA 0.568 4.909 4.340 0.003 0.000 0.278 147 L C -0.088 176.907 176.870 0.210 0.000 1.023 147 L CA -0.828 54.172 54.840 0.266 0.000 0.811 147 L CB 1.888 44.060 42.059 0.188 0.000 1.249 147 L HN 0.490 nan 8.230 nan 0.000 0.431 148 C N 2.672 122.067 119.300 0.158 0.000 2.431 148 C HA 0.478 4.940 4.460 0.003 0.000 0.321 148 C C 0.976 175.838 174.990 -0.214 0.000 1.202 148 C CA -0.606 58.343 59.018 -0.114 0.000 1.398 148 C CB 1.546 29.093 27.740 -0.322 0.000 2.047 148 C HN 0.973 nan 8.230 nan 0.000 0.465 149 R N 2.580 123.018 120.500 -0.102 0.000 2.254 149 R HA 0.238 4.579 4.340 0.003 0.000 0.195 149 R C 1.415 177.645 176.300 -0.117 0.000 0.957 149 R CA 1.501 57.551 56.100 -0.085 0.000 1.024 149 R CB -0.632 29.651 30.300 -0.028 0.000 0.952 149 R HN 0.882 nan 8.270 nan 0.000 0.484 150 C N -1.692 117.524 119.300 -0.139 0.000 2.525 150 C HA 0.162 4.623 4.460 0.003 0.000 0.291 150 C C 2.257 177.163 174.990 -0.140 0.000 1.351 150 C CA 0.828 59.780 59.018 -0.110 0.000 1.771 150 C CB -0.047 27.649 27.740 -0.074 0.000 2.177 150 C HN 0.642 nan 8.230 nan 0.000 0.510 151 T N -2.416 112.005 114.554 -0.221 0.000 3.051 151 T HA 0.304 4.656 4.350 0.003 0.000 0.255 151 T C 1.657 176.244 174.700 -0.188 0.000 1.085 151 T CA 1.345 63.331 62.100 -0.190 0.000 1.109 151 T CB -0.174 68.576 68.868 -0.196 0.000 0.921 151 T HN 0.889 nan 8.240 nan 0.000 0.488 152 G N 0.770 109.399 108.800 -0.285 0.000 2.168 152 G HA2 -0.370 3.591 3.960 0.003 0.000 0.263 152 G HA3 -0.370 3.591 3.960 0.003 0.000 0.263 152 G C 0.613 175.521 174.900 0.013 0.000 0.977 152 G CA 0.593 45.618 45.100 -0.124 0.000 0.659 152 G HN 0.679 nan 8.290 nan 0.000 0.533 153 Y N -2.914 117.367 120.300 -0.031 0.000 3.299 153 Y HA -0.378 4.173 4.550 0.002 0.000 0.448 153 Y C 2.308 178.176 175.900 -0.053 0.000 1.224 153 Y CA 2.285 60.355 58.100 -0.050 0.000 2.431 153 Y CB -1.504 36.941 38.460 -0.025 0.000 0.866 153 Y HN 0.443 nan 8.280 nan 0.000 0.499 154 R N 1.279 121.845 120.500 0.109 0.000 2.112 154 R HA -0.184 4.158 4.340 0.003 0.000 0.242 154 R C -0.971 175.338 176.300 0.016 0.000 1.137 154 R CA 2.760 58.896 56.100 0.059 0.000 0.944 154 R CB -1.520 28.806 30.300 0.043 0.000 0.857 154 R HN 0.411 nan 8.270 nan 0.000 0.435 155 P HA -0.090 nan 4.420 nan 0.000 0.219 155 P C 1.698 178.924 177.300 -0.124 0.000 1.150 155 P CA 1.191 64.266 63.100 -0.042 0.000 0.814 155 P CB -0.174 31.512 31.700 -0.022 0.000 0.787 156 I N -0.527 119.946 120.570 -0.161 0.000 2.179 156 I HA -0.216 3.956 4.170 0.003 0.000 0.242 156 I C 2.661 178.601 176.117 -0.294 0.000 1.088 156 I CA 1.268 62.361 61.300 -0.345 0.000 1.357 156 I CB -0.744 37.072 38.000 -0.306 0.000 1.051 156 I HN -0.162 nan 8.210 nan 0.000 0.409 157 L N 0.075 121.261 121.223 -0.063 0.000 2.046 157 L HA -0.244 4.098 4.340 0.003 0.000 0.208 157 L C 2.708 179.630 176.870 0.087 0.000 1.077 157 L CA 1.360 56.252 54.840 0.087 0.000 0.747 157 L CB -0.609 41.521 42.059 0.119 0.000 0.896 157 L HN 0.356 nan 8.230 nan 0.000 0.432 158 Q N 0.126 119.940 119.800 0.023 0.000 2.030 158 Q HA -0.194 4.147 4.340 0.003 0.000 0.204 158 Q C 2.189 178.197 176.000 0.014 0.000 0.986 158 Q CA 1.938 57.755 55.803 0.024 0.000 0.843 158 Q CB -0.302 28.440 28.738 0.007 0.000 0.904 158 Q HN 0.517 nan 8.270 nan 0.000 0.420 159 G N -0.379 108.384 108.800 -0.061 0.000 2.422 159 G HA2 -0.226 3.735 3.960 0.003 0.000 0.218 159 G HA3 -0.226 3.735 3.960 0.003 0.000 0.218 159 G C 0.975 175.947 174.900 0.120 0.000 1.146 159 G CA 0.562 45.621 45.100 -0.069 0.000 0.769 159 G HN 0.319 nan 8.290 nan 0.000 0.547 160 F N 0.497 120.529 119.950 0.137 0.000 2.367 160 F HA 0.229 4.757 4.527 0.002 0.000 0.298 160 F C 2.486 178.443 175.800 0.262 0.000 1.094 160 F CA 0.058 58.242 58.000 0.306 0.000 1.409 160 F CB -0.440 38.780 39.000 0.367 0.000 1.064 160 F HN 0.100 nan 8.300 nan 0.000 0.528 161 R N 0.660 121.355 120.500 0.325 0.000 2.200 161 R HA -0.153 4.189 4.340 0.003 0.000 0.234 161 R C 1.942 178.320 176.300 0.130 0.000 1.127 161 R CA 1.717 57.941 56.100 0.207 0.000 0.989 161 R CB -0.409 29.973 30.300 0.136 0.000 0.869 161 R HN 0.372 nan 8.270 nan 0.000 0.459 162 T N -2.457 112.127 114.554 0.049 0.000 3.025 162 T HA -0.097 4.254 4.350 0.003 0.000 0.270 162 T C 1.359 175.969 174.700 -0.150 0.000 1.126 162 T CA 0.857 62.899 62.100 -0.097 0.000 1.105 162 T CB -0.322 68.415 68.868 -0.218 0.000 0.884 162 T HN 0.250 nan 8.240 nan 0.000 0.522 163 F N 1.791 121.803 119.950 0.102 0.000 2.789 163 F HA 0.534 5.062 4.527 0.002 0.000 0.300 163 F C 1.804 177.628 175.800 0.039 0.000 1.132 163 F CA -0.500 57.536 58.000 0.061 0.000 1.404 163 F CB -0.194 38.832 39.000 0.043 0.000 1.114 163 F HN 0.245 nan 8.300 nan 0.000 0.584 164 A N 1.654 124.589 122.820 0.192 0.000 2.406 164 A HA 0.353 4.674 4.320 0.003 0.000 0.243 164 A C 0.527 178.161 177.584 0.085 0.000 1.082 164 A CA -0.701 51.412 52.037 0.127 0.000 0.786 164 A CB 0.165 19.230 19.000 0.107 0.000 1.029 164 A HN 0.338 nan 8.150 nan 0.000 0.495 165 K N 0.000 120.437 120.400 0.062 0.000 2.780 165 K HA 0.000 4.322 4.320 0.003 0.000 0.191 165 K CA 0.000 56.312 56.287 0.042 0.000 0.838 165 K CB 0.000 32.520 32.500 0.033 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543