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 2iv1_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYQFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 5.013 125.588 120.570 0.008 0.000 2.880 2 I HA 0.075 4.247 4.170 0.004 0.000 0.296 2 I C -0.593 175.529 176.117 0.008 0.000 1.220 2 I CA 0.846 62.152 61.300 0.010 0.000 1.435 2 I CB 0.265 38.271 38.000 0.010 0.000 1.339 2 I HN 0.610 nan 8.210 nan 0.000 0.583 3 Q N 6.072 125.877 119.800 0.009 0.000 2.372 3 Q HA 0.484 4.827 4.340 0.004 0.000 0.273 3 Q C -1.123 174.880 176.000 0.006 0.000 1.078 3 Q CA -0.760 55.047 55.803 0.006 0.000 0.806 3 Q CB 2.186 30.928 28.738 0.006 0.000 1.332 3 Q HN 0.744 nan 8.270 nan 0.000 0.435 4 S N 0.776 116.478 115.700 0.003 0.000 2.599 4 S HA 0.631 5.103 4.470 0.004 0.000 0.287 4 S C -0.555 174.045 174.600 -0.001 0.000 1.105 4 S CA -0.891 57.310 58.200 0.002 0.000 0.899 4 S CB 2.385 65.586 63.200 0.002 0.000 1.100 4 S HN 0.368 nan 8.310 nan 0.000 0.482 5 Q N 0.929 120.727 119.800 -0.003 0.000 2.226 5 Q HA 0.489 4.831 4.340 0.004 0.000 0.256 5 Q C 0.612 176.609 176.000 -0.006 0.000 0.962 5 Q CA -0.509 55.291 55.803 -0.005 0.000 0.887 5 Q CB 1.776 30.510 28.738 -0.007 0.000 1.282 5 Q HN 0.926 nan 8.270 nan 0.000 0.449 6 I N -2.095 118.472 120.570 -0.005 0.000 4.227 6 I HA 0.344 4.516 4.170 0.004 0.000 0.334 6 I C 0.100 176.213 176.117 -0.007 0.000 1.341 6 I CA -0.196 61.101 61.300 -0.006 0.000 1.123 6 I CB 0.661 38.658 38.000 -0.005 0.000 1.097 6 I HN 0.237 nan 8.210 nan 0.000 0.399 7 N N 2.188 120.884 118.700 -0.007 0.000 2.448 7 N HA 0.270 5.013 4.740 0.004 0.000 0.279 7 N C 0.880 176.385 175.510 -0.009 0.000 1.025 7 N CA -0.823 52.223 53.050 -0.007 0.000 0.898 7 N CB 1.487 39.971 38.487 -0.006 0.000 1.303 7 N HN 0.277 nan 8.380 nan 0.000 0.495 8 R N 2.780 123.274 120.500 -0.010 0.000 2.193 8 R HA -0.034 4.308 4.340 0.004 0.000 0.229 8 R C 0.283 176.577 176.300 -0.011 0.000 1.110 8 R CA 0.892 56.985 56.100 -0.013 0.000 0.988 8 R CB -0.292 29.999 30.300 -0.015 0.000 0.871 8 R HN 0.365 nan 8.270 nan 0.000 0.458 9 N N 1.222 119.917 118.700 -0.008 0.000 2.289 9 N HA -0.099 4.643 4.740 0.004 0.000 0.184 9 N C 1.651 177.158 175.510 -0.005 0.000 1.016 9 N CA 1.015 54.061 53.050 -0.006 0.000 0.872 9 N CB -0.096 38.388 38.487 -0.005 0.000 0.973 9 N HN 0.234 nan 8.380 nan 0.000 0.433 10 I N 1.189 121.756 120.570 -0.005 0.000 2.142 10 I HA -0.190 3.982 4.170 0.004 0.000 0.240 10 I C 2.148 178.262 176.117 -0.004 0.000 1.078 10 I CA 1.182 62.479 61.300 -0.004 0.000 1.343 10 I CB -0.763 37.235 38.000 -0.004 0.000 1.046 10 I HN 0.099 nan 8.210 nan 0.000 0.405 11 R N 0.419 120.914 120.500 -0.007 0.000 2.148 11 R HA 0.017 4.359 4.340 0.004 0.000 0.223 11 R C 2.259 178.554 176.300 -0.008 0.000 1.088 11 R CA 0.669 56.764 56.100 -0.009 0.000 0.985 11 R CB -0.515 29.775 30.300 -0.016 0.000 0.880 11 R HN 0.405 nan 8.270 nan 0.000 0.451 12 L N 0.438 121.657 121.223 -0.008 0.000 2.109 12 L HA -0.137 4.205 4.340 0.004 0.000 0.207 12 L C 1.675 178.545 176.870 0.001 0.000 1.086 12 L CA 1.014 55.851 54.840 -0.005 0.000 0.760 12 L CB -0.366 41.689 42.059 -0.007 0.000 0.910 12 L HN 0.018 nan 8.230 nan 0.000 0.437 13 D N 0.175 120.575 120.400 0.000 0.000 2.117 13 D HA -0.181 4.462 4.640 0.004 0.000 0.197 13 D C 2.046 178.349 176.300 0.004 0.000 0.987 13 D CA 1.027 55.028 54.000 0.002 0.000 0.829 13 D CB -0.090 40.711 40.800 0.001 0.000 0.961 13 D HN 0.120 nan 8.370 nan 0.000 0.460 14 L N 0.934 122.159 121.223 0.003 0.000 2.046 14 L HA -0.060 4.282 4.340 0.004 0.000 0.208 14 L C 2.086 178.963 176.870 0.011 0.000 1.077 14 L CA 1.742 56.585 54.840 0.005 0.000 0.747 14 L CB -0.842 41.219 42.059 0.003 0.000 0.896 14 L HN -0.028 nan 8.230 nan 0.000 0.432 15 A N -0.602 122.225 122.820 0.012 0.000 1.908 15 A HA -0.252 4.070 4.320 0.004 0.000 0.218 15 A C 2.006 179.608 177.584 0.030 0.000 1.181 15 A CA 2.019 54.070 52.037 0.024 0.000 0.627 15 A CB -0.920 18.091 19.000 0.018 0.000 0.818 15 A HN 0.559 nan 8.150 nan 0.000 0.445 16 D N 0.048 120.461 120.400 0.021 0.000 2.123 16 D HA -0.085 4.557 4.640 0.004 0.000 0.196 16 D C 2.256 178.565 176.300 0.015 0.000 0.992 16 D CA 1.613 55.625 54.000 0.020 0.000 0.833 16 D CB -0.517 40.291 40.800 0.013 0.000 0.954 16 D HN 0.442 nan 8.370 nan 0.000 0.455 17 A N 0.789 123.616 122.820 0.011 0.000 1.902 17 A HA -0.140 4.182 4.320 0.004 0.000 0.217 17 A C 2.414 180.001 177.584 0.005 0.000 1.181 17 A CA 0.898 52.939 52.037 0.006 0.000 0.623 17 A CB -0.745 18.258 19.000 0.005 0.000 0.818 17 A HN 0.186 nan 8.150 nan 0.000 0.443 18 I N -0.234 120.343 120.570 0.012 0.000 2.163 18 I HA -0.280 3.892 4.170 0.004 0.000 0.243 18 I C 2.348 178.467 176.117 0.002 0.000 1.085 18 I CA 1.237 62.544 61.300 0.012 0.000 1.347 18 I CB -0.304 37.714 38.000 0.031 0.000 1.044 18 I HN 0.308 nan 8.210 nan 0.000 0.408 19 L N -0.296 120.938 121.223 0.019 0.000 2.083 19 L HA -0.217 4.125 4.340 0.004 0.000 0.209 19 L C 2.538 179.399 176.870 -0.014 0.000 1.083 19 L CA 0.839 55.685 54.840 0.010 0.000 0.752 19 L CB -0.503 41.584 42.059 0.048 0.000 0.899 19 L HN 0.300 nan 8.230 nan 0.000 0.433 20 L N -0.690 120.529 121.223 -0.006 0.000 2.027 20 L HA -0.180 4.163 4.340 0.004 0.000 0.206 20 L C 2.763 179.620 176.870 -0.021 0.000 1.074 20 L CA 1.917 56.750 54.840 -0.011 0.000 0.745 20 L CB -0.571 41.486 42.059 -0.004 0.000 0.898 20 L HN 0.150 nan 8.230 nan 0.000 0.433 21 S N -0.583 115.104 115.700 -0.021 0.000 2.359 21 S HA -0.315 4.158 4.470 0.004 0.000 0.224 21 S C 2.239 176.812 174.600 -0.045 0.000 1.035 21 S CA 1.926 60.110 58.200 -0.027 0.000 1.018 21 S CB -0.431 62.757 63.200 -0.021 0.000 0.876 21 S HN 0.533 nan 8.310 nan 0.000 0.448 22 K N 0.496 120.856 120.400 -0.066 0.000 2.044 22 K HA -0.129 4.193 4.320 0.004 0.000 0.210 22 K C 2.158 178.695 176.600 -0.105 0.000 1.049 22 K CA 1.452 57.670 56.287 -0.114 0.000 0.927 22 K CB -0.579 31.807 32.500 -0.189 0.000 0.713 22 K HN 0.425 nan 8.250 nan 0.000 0.443 23 A N 1.298 124.070 122.820 -0.079 0.000 1.873 23 A HA -0.154 4.168 4.320 0.004 0.000 0.215 23 A C 1.909 179.467 177.584 -0.043 0.000 1.186 23 A CA 1.673 53.675 52.037 -0.059 0.000 0.616 23 A CB -0.374 18.604 19.000 -0.037 0.000 0.823 23 A HN 0.333 nan 8.150 nan 0.000 0.442 24 K N -0.104 120.274 120.400 -0.035 0.000 2.103 24 K HA -0.140 4.182 4.320 0.004 0.000 0.207 24 K C 1.572 178.154 176.600 -0.030 0.000 1.048 24 K CA 1.692 57.963 56.287 -0.027 0.000 0.930 24 K CB -0.149 32.338 32.500 -0.021 0.000 0.716 24 K HN 0.404 nan 8.250 nan 0.000 0.444 25 K N 0.621 120.998 120.400 -0.039 0.000 2.444 25 K HA -0.040 4.282 4.320 0.004 0.000 0.193 25 K C -0.279 176.294 176.600 -0.045 0.000 1.024 25 K CA 0.189 56.453 56.287 -0.038 0.000 1.077 25 K CB 0.215 32.690 32.500 -0.041 0.000 0.833 25 K HN 0.047 nan 8.250 nan 0.000 0.517 26 D N 1.162 121.531 120.400 -0.051 0.000 2.697 26 D HA -0.171 4.472 4.640 0.004 0.000 0.235 26 D C -1.220 175.040 176.300 -0.067 0.000 1.167 26 D CA 0.399 54.367 54.000 -0.054 0.000 0.656 26 D CB -0.647 40.132 40.800 -0.035 0.000 1.025 26 D HN -0.064 nan 8.370 nan 0.000 0.419 27 L N 0.516 121.678 121.223 -0.101 0.000 2.375 27 L HA 0.592 4.935 4.340 0.004 0.000 0.268 27 L C 0.890 177.651 176.870 -0.182 0.000 1.058 27 L CA -0.625 54.143 54.840 -0.119 0.000 0.803 27 L CB 1.535 43.519 42.059 -0.125 0.000 1.212 27 L HN 0.279 nan 8.230 nan 0.000 0.451 28 S N 0.297 115.910 115.700 -0.146 0.000 2.651 28 S HA 0.446 4.918 4.470 0.004 0.000 0.291 28 S C 1.031 175.530 174.600 -0.168 0.000 1.141 28 S CA -0.482 57.627 58.200 -0.151 0.000 1.027 28 S CB 0.547 63.730 63.200 -0.029 0.000 1.043 28 S HN 0.377 nan 8.310 nan 0.000 0.530 29 F N 0.996 120.950 119.950 0.008 0.000 2.216 29 F HA -0.006 4.524 4.527 0.004 0.000 0.300 29 F C 2.793 178.600 175.800 0.011 0.000 1.085 29 F CA 1.314 59.319 58.000 0.008 0.000 1.326 29 F CB -0.641 38.362 39.000 0.006 0.000 1.027 29 F HN 0.790 nan 8.300 nan 0.000 0.497 30 A N 0.670 123.593 122.820 0.173 0.000 1.877 30 A HA -0.249 4.073 4.320 0.004 0.000 0.216 30 A C 2.181 179.805 177.584 0.066 0.000 1.186 30 A CA 1.939 54.038 52.037 0.103 0.000 0.620 30 A CB -0.914 18.132 19.000 0.077 0.000 0.822 30 A HN 0.554 nan 8.150 nan 0.000 0.443 31 E N -0.248 119.976 120.200 0.039 0.000 2.152 31 E HA -0.113 4.239 4.350 0.004 0.000 0.192 31 E C 1.859 178.472 176.600 0.022 0.000 0.983 31 E CA 1.128 57.540 56.400 0.020 0.000 0.818 31 E CB -0.426 29.274 29.700 -0.000 0.000 0.758 31 E HN 0.603 nan 8.360 nan 0.000 0.467 32 I N 1.802 122.386 120.570 0.024 0.000 2.226 32 I HA -0.228 3.944 4.170 0.004 0.000 0.245 32 I C 2.658 178.812 176.117 0.063 0.000 1.100 32 I CA 1.278 62.599 61.300 0.035 0.000 1.374 32 I CB -0.236 37.784 38.000 0.033 0.000 1.057 32 I HN 0.240 nan 8.210 nan 0.000 0.413 33 A N -0.447 122.425 122.820 0.086 0.000 2.014 33 A HA -0.154 4.169 4.320 0.004 0.000 0.218 33 A C 1.014 178.634 177.584 0.059 0.000 1.163 33 A CA 0.487 52.575 52.037 0.085 0.000 0.652 33 A CB -0.552 18.508 19.000 0.100 0.000 0.808 33 A HN 0.383 nan 8.150 nan 0.000 0.449 34 D N -1.207 119.222 120.400 0.048 0.000 2.493 34 D HA 0.351 4.993 4.640 0.004 0.000 0.240 34 D C 1.244 177.561 176.300 0.028 0.000 1.142 34 D CA 1.802 55.822 54.000 0.033 0.000 0.872 34 D CB 0.186 41.002 40.800 0.026 0.000 1.173 34 D HN 0.564 nan 8.370 nan 0.000 0.467 35 G N 2.474 111.288 108.800 0.023 0.000 2.213 35 G HA2 -0.300 3.662 3.960 0.004 0.000 0.236 35 G HA3 -0.300 3.662 3.960 0.004 0.000 0.236 35 G C 1.256 176.168 174.900 0.020 0.000 0.991 35 G CA 0.465 45.576 45.100 0.018 0.000 0.629 35 G HN 0.586 nan 8.290 nan 0.000 0.517 36 T N 0.022 114.593 114.554 0.028 0.000 3.054 36 T HA 0.382 4.735 4.350 0.004 0.000 0.259 36 T C 2.246 176.959 174.700 0.022 0.000 1.092 36 T CA 2.333 64.453 62.100 0.034 0.000 1.121 36 T CB -0.466 68.435 68.868 0.056 0.000 0.912 36 T HN 2.024 nan 8.240 nan 0.000 0.489 37 G N 0.958 109.766 108.800 0.014 0.000 2.184 37 G HA2 -0.229 3.734 3.960 0.004 0.000 0.264 37 G HA3 -0.229 3.734 3.960 0.004 0.000 0.264 37 G C 0.066 174.958 174.900 -0.012 0.000 0.975 37 G CA 0.433 45.532 45.100 -0.002 0.000 0.642 37 G HN 0.535 nan 8.290 nan 0.000 0.536 38 L N 0.456 121.686 121.223 0.011 0.000 2.331 38 L HA 0.786 5.128 4.340 0.004 0.000 0.275 38 L C 1.051 177.950 176.870 0.048 0.000 1.022 38 L CA -0.732 54.113 54.840 0.009 0.000 0.812 38 L CB 1.701 43.808 42.059 0.079 0.000 1.257 38 L HN 0.252 nan 8.230 nan 0.000 0.435 39 A N 1.163 124.007 122.820 0.040 0.000 2.498 39 A HA 0.025 4.348 4.320 0.004 0.000 0.239 39 A C 1.187 178.832 177.584 0.101 0.000 1.068 39 A CA -0.007 52.062 52.037 0.054 0.000 0.766 39 A CB 0.201 19.222 19.000 0.034 0.000 1.003 39 A HN 0.973 nan 8.150 nan 0.000 0.497 40 E N 1.702 121.941 120.200 0.066 0.000 2.097 40 E HA -0.247 4.106 4.350 0.004 0.000 0.196 40 E C 2.087 178.712 176.600 0.041 0.000 1.000 40 E CA 1.592 58.031 56.400 0.065 0.000 0.804 40 E CB -0.146 29.584 29.700 0.050 0.000 0.740 40 E HN 0.834 nan 8.360 nan 0.000 0.454 41 A N 0.284 123.121 122.820 0.028 0.000 1.933 41 A HA -0.180 4.143 4.320 0.004 0.000 0.218 41 A C 1.949 179.547 177.584 0.023 0.000 1.175 41 A CA 1.235 53.267 52.037 -0.008 0.000 0.628 41 A CB -0.742 18.253 19.000 -0.008 0.000 0.814 41 A HN 0.470 nan 8.150 nan 0.000 0.444 42 F N 0.452 120.379 119.950 -0.037 0.000 2.128 42 F HA -0.106 4.424 4.527 0.005 0.000 0.295 42 F C 2.275 178.068 175.800 -0.013 0.000 1.100 42 F CA 1.866 59.853 58.000 -0.021 0.000 1.260 42 F CB -0.201 38.790 39.000 -0.015 0.000 1.009 42 F HN 0.023 nan 8.300 nan 0.000 0.476 43 V N -0.155 119.853 119.914 0.156 0.000 2.332 43 V HA -0.329 3.793 4.120 0.004 0.000 0.248 43 V C 2.301 178.380 176.094 -0.026 0.000 1.055 43 V CA 2.414 64.758 62.300 0.074 0.000 1.038 43 V CB -1.243 30.660 31.823 0.133 0.000 0.651 43 V HN 0.422 nan 8.190 nan 0.000 0.450 44 T N 0.471 114.997 114.554 -0.046 0.000 2.708 44 T HA -0.180 4.172 4.350 0.004 0.000 0.266 44 T C 2.110 176.699 174.700 -0.185 0.000 1.037 44 T CA 1.705 63.719 62.100 -0.142 0.000 1.146 44 T CB -0.521 68.132 68.868 -0.358 0.000 0.865 44 T HN 0.579 nan 8.240 nan 0.000 0.435 45 A N 1.608 124.298 122.820 -0.216 0.000 1.917 45 A HA 0.008 4.331 4.320 0.004 0.000 0.219 45 A C 2.657 180.100 177.584 -0.235 0.000 1.182 45 A CA 2.135 54.033 52.037 -0.231 0.000 0.633 45 A CB -1.230 17.618 19.000 -0.252 0.000 0.819 45 A HN 0.531 nan 8.150 nan 0.000 0.448 46 A N -0.192 122.447 122.820 -0.303 0.000 1.883 46 A HA -0.103 4.220 4.320 0.004 0.000 0.217 46 A C 2.163 179.687 177.584 -0.101 0.000 1.186 46 A CA 1.612 53.512 52.037 -0.227 0.000 0.624 46 A CB -0.717 18.141 19.000 -0.236 0.000 0.822 46 A HN 0.505 nan 8.150 nan 0.000 0.444 47 L N -0.814 120.380 121.223 -0.048 0.000 2.127 47 L HA -0.148 4.194 4.340 0.004 0.000 0.211 47 L C 1.930 178.804 176.870 0.007 0.000 1.089 47 L CA 0.902 55.753 54.840 0.018 0.000 0.757 47 L CB -0.461 41.666 42.059 0.112 0.000 0.899 47 L HN 0.354 nan 8.230 nan 0.000 0.434 48 L N -0.498 120.705 121.223 -0.033 0.000 2.612 48 L HA 0.180 4.522 4.340 0.004 0.000 0.230 48 L C 1.318 178.158 176.870 -0.049 0.000 1.140 48 L CA 0.481 55.300 54.840 -0.036 0.000 0.896 48 L CB -0.226 41.788 42.059 -0.074 0.000 1.065 48 L HN 0.488 nan 8.230 nan 0.000 0.447 49 G N -0.285 108.479 108.800 -0.059 0.000 2.157 49 G HA2 -0.224 3.738 3.960 0.004 0.000 0.239 49 G HA3 -0.224 3.738 3.960 0.004 0.000 0.239 49 G C 0.714 175.571 174.900 -0.072 0.000 0.982 49 G CA -0.065 45.002 45.100 -0.055 0.000 0.650 49 G HN 0.339 nan 8.290 nan 0.000 0.527 50 Q N -0.780 118.956 119.800 -0.107 0.000 2.217 50 Q HA 0.277 4.620 4.340 0.004 0.000 0.217 50 Q C 0.752 176.659 176.000 -0.155 0.000 0.844 50 Q CA 0.667 56.401 55.803 -0.114 0.000 0.957 50 Q CB 0.896 29.567 28.738 -0.111 0.000 1.127 50 Q HN 0.634 nan 8.270 nan 0.000 0.503 51 Q N -0.590 119.082 119.800 -0.214 0.000 2.565 51 Q HA 0.711 5.054 4.340 0.004 0.000 0.294 51 Q C -1.394 174.495 176.000 -0.185 0.000 1.005 51 Q CA -0.632 54.994 55.803 -0.295 0.000 0.771 51 Q CB 2.083 30.333 28.738 -0.814 0.000 1.486 51 Q HN 0.051 nan 8.270 nan 0.000 0.422 52 A N 1.394 124.171 122.820 -0.072 0.000 2.304 52 A HA 0.712 5.034 4.320 0.004 0.000 0.323 52 A C -0.600 177.045 177.584 0.102 0.000 1.195 52 A CA -0.520 51.527 52.037 0.017 0.000 0.826 52 A CB 0.464 19.498 19.000 0.056 0.000 1.184 52 A HN 0.559 nan 8.150 nan 0.000 0.496 53 L N 3.380 124.650 121.223 0.078 0.000 2.326 53 L HA 0.327 4.669 4.340 0.004 0.000 0.278 53 L C -2.002 174.935 176.870 0.112 0.000 1.092 53 L CA -1.832 53.090 54.840 0.137 0.000 0.810 53 L CB 1.214 43.325 42.059 0.086 0.000 1.153 53 L HN 0.476 nan 8.230 nan 0.000 0.439 54 P HA 0.017 nan 4.420 nan 0.000 0.270 54 P C 0.150 177.481 177.300 0.052 0.000 1.223 54 P CA -0.120 63.021 63.100 0.068 0.000 0.785 54 P CB 0.736 32.467 31.700 0.050 0.000 0.923 55 A N 1.691 124.532 122.820 0.035 0.000 1.883 55 A HA -0.231 4.091 4.320 0.004 0.000 0.217 55 A C 1.734 179.334 177.584 0.026 0.000 1.186 55 A CA 2.085 54.139 52.037 0.028 0.000 0.624 55 A CB -1.368 17.644 19.000 0.020 0.000 0.822 55 A HN 0.501 nan 8.150 nan 0.000 0.444 56 D N -0.049 120.365 120.400 0.024 0.000 2.117 56 D HA -0.045 4.597 4.640 0.004 0.000 0.197 56 D C 2.234 178.551 176.300 0.028 0.000 0.987 56 D CA 1.578 55.591 54.000 0.022 0.000 0.829 56 D CB -0.490 40.320 40.800 0.016 0.000 0.961 56 D HN 0.430 nan 8.370 nan 0.000 0.460 57 A N 0.965 123.809 122.820 0.039 0.000 1.933 57 A HA -0.030 4.292 4.320 0.004 0.000 0.218 57 A C 2.304 179.917 177.584 0.048 0.000 1.175 57 A CA 2.135 54.202 52.037 0.051 0.000 0.628 57 A CB -0.695 18.352 19.000 0.077 0.000 0.814 57 A HN 0.231 nan 8.150 nan 0.000 0.444 58 A N -0.111 122.736 122.820 0.045 0.000 1.877 58 A HA -0.186 4.137 4.320 0.004 0.000 0.216 58 A C 2.259 179.859 177.584 0.027 0.000 1.186 58 A CA 1.593 53.651 52.037 0.036 0.000 0.620 58 A CB -0.497 18.522 19.000 0.032 0.000 0.822 58 A HN 0.544 nan 8.150 nan 0.000 0.443 59 R N -1.339 119.175 120.500 0.023 0.000 2.081 59 R HA -0.105 4.238 4.340 0.004 0.000 0.235 59 R C 2.129 178.439 176.300 0.017 0.000 1.131 59 R CA 1.433 57.544 56.100 0.018 0.000 0.960 59 R CB -0.544 29.765 30.300 0.015 0.000 0.856 59 R HN 0.474 nan 8.270 nan 0.000 0.436 60 L N 0.672 121.908 121.223 0.021 0.000 1.994 60 L HA -0.166 4.176 4.340 0.004 0.000 0.208 60 L C 2.424 179.306 176.870 0.020 0.000 1.071 60 L CA 1.531 56.383 54.840 0.020 0.000 0.745 60 L CB -0.413 41.660 42.059 0.024 0.000 0.892 60 L HN 0.089 nan 8.230 nan 0.000 0.431 61 V N -2.742 117.189 119.914 0.027 0.000 2.515 61 V HA -0.044 4.079 4.120 0.004 0.000 0.250 61 V C 2.288 178.392 176.094 0.017 0.000 1.058 61 V CA 1.636 63.952 62.300 0.027 0.000 1.064 61 V CB -1.866 29.981 31.823 0.040 0.000 0.675 61 V HN 0.421 nan 8.190 nan 0.000 0.461 62 G N 0.122 108.932 108.800 0.017 0.000 2.440 62 G HA2 -0.165 3.798 3.960 0.004 0.000 0.218 62 G HA3 -0.165 3.798 3.960 0.004 0.000 0.218 62 G C 1.741 176.645 174.900 0.007 0.000 1.154 62 G CA 1.329 46.436 45.100 0.011 0.000 0.767 62 G HN 0.908 nan 8.290 nan 0.000 0.552 63 A N 0.732 123.556 122.820 0.007 0.000 1.873 63 A HA 0.023 4.345 4.320 0.004 0.000 0.215 63 A C 2.292 179.876 177.584 0.000 0.000 1.186 63 A CA 1.913 53.952 52.037 0.004 0.000 0.616 63 A CB -0.363 18.640 19.000 0.005 0.000 0.823 63 A HN 0.358 nan 8.150 nan 0.000 0.442 64 K N -0.751 119.650 120.400 0.001 0.000 2.147 64 K HA -0.011 4.312 4.320 0.004 0.000 0.205 64 K C 1.338 177.931 176.600 -0.012 0.000 1.049 64 K CA 1.253 57.537 56.287 -0.005 0.000 0.936 64 K CB -0.230 32.268 32.500 -0.003 0.000 0.722 64 K HN 0.461 nan 8.250 nan 0.000 0.446 65 L N 0.185 121.403 121.223 -0.009 0.000 2.640 65 L HA 0.051 4.393 4.340 0.004 0.000 0.230 65 L C -0.499 176.365 176.870 -0.010 0.000 1.123 65 L CA -0.108 54.724 54.840 -0.014 0.000 0.900 65 L CB 0.256 42.309 42.059 -0.010 0.000 1.146 65 L HN 0.136 nan 8.230 nan 0.000 0.484 66 D N 1.049 121.445 120.400 -0.006 0.000 2.746 66 D HA -0.149 4.494 4.640 0.004 0.000 0.236 66 D C -0.241 176.058 176.300 -0.002 0.000 1.129 66 D CA 0.807 54.804 54.000 -0.004 0.000 0.691 66 D CB -1.181 39.615 40.800 -0.007 0.000 1.077 66 D HN 0.179 nan 8.370 nan 0.000 0.432 67 L N 0.551 121.774 121.223 0.000 0.000 2.399 67 L HA 0.299 4.641 4.340 0.004 0.000 0.266 67 L C 1.296 178.168 176.870 0.002 0.000 1.114 67 L CA -0.865 53.977 54.840 0.002 0.000 0.804 67 L CB 0.682 42.744 42.059 0.005 0.000 1.146 67 L HN 0.010 nan 8.230 nan 0.000 0.451 68 D N 0.398 120.800 120.400 0.002 0.000 2.398 68 D HA 0.006 4.648 4.640 0.004 0.000 0.247 68 D C 0.635 176.937 176.300 0.004 0.000 1.227 68 D CA -0.410 53.591 54.000 0.002 0.000 0.980 68 D CB 0.696 41.497 40.800 0.002 0.000 1.106 68 D HN 0.342 nan 8.370 nan 0.000 0.493 69 E N -0.261 119.941 120.200 0.004 0.000 2.106 69 E HA -0.132 4.220 4.350 0.004 0.000 0.192 69 E C 1.291 177.894 176.600 0.005 0.000 0.984 69 E CA 0.951 57.353 56.400 0.004 0.000 0.806 69 E CB -0.209 29.493 29.700 0.004 0.000 0.750 69 E HN 0.501 nan 8.360 nan 0.000 0.458 70 D N 0.169 120.571 120.400 0.004 0.000 2.144 70 D HA -0.054 4.588 4.640 0.004 0.000 0.200 70 D C 1.994 178.297 176.300 0.004 0.000 0.978 70 D CA 0.787 54.789 54.000 0.004 0.000 0.833 70 D CB -0.112 40.690 40.800 0.003 0.000 0.961 70 D HN -0.020 nan 8.370 nan 0.000 0.470 71 S N 0.166 115.868 115.700 0.004 0.000 2.355 71 S HA -0.070 4.402 4.470 0.004 0.000 0.222 71 S C 2.180 176.784 174.600 0.007 0.000 1.031 71 S CA 0.453 58.656 58.200 0.005 0.000 0.993 71 S CB -0.131 63.072 63.200 0.005 0.000 0.859 71 S HN 0.250 nan 8.310 nan 0.000 0.453 72 I N 1.173 121.748 120.570 0.008 0.000 2.208 72 I HA -0.205 3.967 4.170 0.004 0.000 0.245 72 I C 2.290 178.414 176.117 0.011 0.000 1.097 72 I CA 0.871 62.178 61.300 0.011 0.000 1.363 72 I CB -0.303 37.703 38.000 0.011 0.000 1.051 72 I HN 0.228 nan 8.210 nan 0.000 0.413 73 L N 0.448 121.676 121.223 0.009 0.000 2.056 73 L HA -0.155 4.188 4.340 0.004 0.000 0.207 73 L C 2.278 179.152 176.870 0.008 0.000 1.078 73 L CA 1.728 56.573 54.840 0.009 0.000 0.749 73 L CB -0.413 41.650 42.059 0.007 0.000 0.901 73 L HN 0.127 nan 8.230 nan 0.000 0.433 74 L N -1.102 120.125 121.223 0.006 0.000 2.042 74 L HA -0.254 4.089 4.340 0.004 0.000 0.210 74 L C 2.497 179.368 176.870 0.003 0.000 1.076 74 L CA 1.277 56.119 54.840 0.003 0.000 0.749 74 L CB -0.518 41.542 42.059 0.002 0.000 0.893 74 L HN 0.317 nan 8.230 nan 0.000 0.432 75 L N -0.698 120.528 121.223 0.005 0.000 2.261 75 L HA -0.260 4.082 4.340 0.004 0.000 0.216 75 L C 2.318 179.194 176.870 0.011 0.000 1.114 75 L CA 1.203 56.046 54.840 0.005 0.000 0.777 75 L CB -0.359 41.706 42.059 0.011 0.000 0.910 75 L HN 0.415 nan 8.230 nan 0.000 0.440 76 Q N -1.111 118.699 119.800 0.016 0.000 2.424 76 Q HA 0.114 4.456 4.340 0.004 0.000 0.204 76 Q C 0.475 176.487 176.000 0.020 0.000 0.933 76 Q CA 0.015 55.833 55.803 0.024 0.000 0.929 76 Q CB 0.255 29.007 28.738 0.024 0.000 1.037 76 Q HN 0.469 nan 8.270 nan 0.000 0.511 77 M N 1.172 120.779 119.600 0.011 0.000 2.238 77 M HA 0.108 4.590 4.480 0.004 0.000 0.347 77 M C -0.090 176.213 176.300 0.006 0.000 1.173 77 M CA -0.292 55.013 55.300 0.008 0.000 1.147 77 M CB 0.644 33.245 32.600 0.003 0.000 1.547 77 M HN -0.021 nan 8.290 nan 0.000 0.455 78 I N 5.279 125.854 120.570 0.009 0.000 2.517 78 I HA 0.145 4.318 4.170 0.004 0.000 0.285 78 I C -1.744 174.371 176.117 -0.003 0.000 1.106 78 I CA -2.475 58.830 61.300 0.008 0.000 1.402 78 I CB -0.477 37.530 38.000 0.012 0.000 1.399 78 I HN 0.354 nan 8.210 nan 0.000 0.535 79 P HA 0.118 nan 4.420 nan 0.000 0.278 79 P C -0.532 176.758 177.300 -0.017 0.000 1.258 79 P CA -0.746 62.342 63.100 -0.020 0.000 0.811 79 P CB 1.490 33.169 31.700 -0.035 0.000 1.063 80 L N 3.087 124.300 121.223 -0.017 0.000 2.334 80 L HA 0.220 4.562 4.340 0.004 0.000 0.286 80 L C 0.531 177.388 176.870 -0.023 0.000 1.108 80 L CA -0.162 54.668 54.840 -0.017 0.000 0.875 80 L CB -0.919 41.132 42.059 -0.014 0.000 1.246 80 L HN 0.404 nan 8.230 nan 0.000 0.439 81 R N 3.262 123.747 120.500 -0.026 0.000 2.582 81 R HA 0.588 4.930 4.340 0.004 0.000 0.271 81 R C 0.138 176.419 176.300 -0.031 0.000 1.078 81 R CA 0.092 56.172 56.100 -0.033 0.000 1.127 81 R CB 0.830 31.108 30.300 -0.037 0.000 1.038 81 R HN 0.848 nan 8.270 nan 0.000 0.500 82 G N 0.485 109.264 108.800 -0.035 0.000 2.372 82 G HA2 -0.102 3.861 3.960 0.004 0.000 0.207 82 G HA3 -0.102 3.861 3.960 0.004 0.000 0.207 82 G C 0.204 175.086 174.900 -0.030 0.000 1.473 82 G CA -0.431 44.650 45.100 -0.031 0.000 1.183 82 G HN 0.841 nan 8.290 nan 0.000 0.607 83 C N 1.108 120.387 119.300 -0.035 0.000 2.533 83 C HA 0.516 4.978 4.460 0.004 0.000 0.272 83 C C 1.411 176.388 174.990 -0.023 0.000 1.371 83 C CA -0.307 58.692 59.018 -0.032 0.000 1.758 83 C CB -1.135 26.579 27.740 -0.043 0.000 1.972 83 C HN 0.591 nan 8.230 nan 0.000 0.522 84 I N 2.920 123.477 120.570 -0.022 0.000 2.471 84 I HA 0.132 4.304 4.170 0.004 0.000 0.286 84 I C 1.397 177.502 176.117 -0.020 0.000 1.079 84 I CA 0.377 61.665 61.300 -0.019 0.000 1.398 84 I CB 0.622 38.606 38.000 -0.026 0.000 1.403 84 I HN 0.221 nan 8.210 nan 0.000 0.530 85 D N 4.035 124.425 120.400 -0.016 0.000 2.092 85 D HA -0.238 4.405 4.640 0.004 0.000 0.193 85 D C 0.658 176.947 176.300 -0.018 0.000 0.994 85 D CA 1.673 55.664 54.000 -0.014 0.000 0.828 85 D CB 0.247 41.041 40.800 -0.010 0.000 0.963 85 D HN 0.605 nan 8.370 nan 0.000 0.450 86 D N -1.571 118.814 120.400 -0.025 0.000 2.735 86 D HA 0.250 4.892 4.640 0.004 0.000 0.291 86 D C 0.024 176.298 176.300 -0.042 0.000 1.205 86 D CA -0.313 53.671 54.000 -0.027 0.000 0.777 86 D CB -0.135 40.651 40.800 -0.022 0.000 1.234 86 D HN 0.193 nan 8.370 nan 0.000 0.520 87 R N -0.220 120.253 120.500 -0.045 0.000 1.706 87 R HA -0.198 4.145 4.340 0.004 0.000 0.091 87 R C 0.010 176.229 176.300 -0.135 0.000 0.932 87 R CA 1.420 57.484 56.100 -0.060 0.000 1.944 87 R CB -1.339 28.937 30.300 -0.040 0.000 0.506 87 R HN 0.305 nan 8.270 nan 0.000 0.707 88 I N 2.741 123.207 120.570 -0.175 0.000 2.378 88 I HA 0.331 4.503 4.170 0.004 0.000 0.291 88 I C -2.124 173.901 176.117 -0.155 0.000 0.992 88 I CA -3.047 58.052 61.300 -0.335 0.000 1.154 88 I CB 0.775 38.590 38.000 -0.307 0.000 1.315 88 I HN -0.071 nan 8.210 nan 0.000 0.448 89 P HA 0.144 nan 4.420 nan 0.000 0.268 89 P C 0.988 178.344 177.300 0.092 0.000 1.205 89 P CA 0.003 63.122 63.100 0.031 0.000 0.771 89 P CB 0.563 32.321 31.700 0.096 0.000 0.858 90 T N -1.970 112.612 114.554 0.047 0.000 3.031 90 T HA 0.002 4.354 4.350 0.004 0.000 0.254 90 T C 0.526 175.253 174.700 0.044 0.000 1.060 90 T CA 0.214 62.326 62.100 0.020 0.000 1.135 90 T CB -0.576 68.289 68.868 -0.004 0.000 0.896 90 T HN 0.330 nan 8.240 nan 0.000 0.472 91 D N 2.809 123.254 120.400 0.075 0.000 2.390 91 D HA 0.225 4.867 4.640 0.004 0.000 0.249 91 D C -1.619 174.758 176.300 0.129 0.000 1.144 91 D CA -2.051 51.997 54.000 0.081 0.000 0.880 91 D CB 1.463 42.310 40.800 0.079 0.000 1.182 91 D HN -0.028 nan 8.370 nan 0.000 0.451 92 P HA -0.142 nan 4.420 nan 0.000 0.216 92 P C 1.042 178.435 177.300 0.154 0.000 1.150 92 P CA 1.286 64.459 63.100 0.123 0.000 0.837 92 P CB 0.169 31.907 31.700 0.064 0.000 0.786 93 T N -1.111 113.524 114.554 0.135 0.000 2.708 93 T HA -0.121 4.231 4.350 0.004 0.000 0.266 93 T C 1.806 176.663 174.700 0.261 0.000 1.037 93 T CA 1.425 63.620 62.100 0.160 0.000 1.146 93 T CB -0.719 68.237 68.868 0.146 0.000 0.865 93 T HN 0.098 nan 8.240 nan 0.000 0.435 94 M N -0.365 119.380 119.600 0.242 0.000 2.132 94 M HA -0.010 4.472 4.480 0.004 0.000 0.263 94 M C 2.208 178.679 176.300 0.285 0.000 1.065 94 M CA 1.483 56.952 55.300 0.280 0.000 1.122 94 M CB -0.483 32.212 32.600 0.159 0.000 1.365 94 M HN 0.199 nan 8.290 nan 0.000 0.411 95 Y N 1.715 122.104 120.300 0.147 0.000 2.151 95 Y HA -0.329 4.219 4.550 -0.003 0.000 0.284 95 Y C 2.570 178.558 175.900 0.147 0.000 1.166 95 Y CA 1.809 59.995 58.100 0.143 0.000 1.163 95 Y CB -0.243 38.266 38.460 0.081 0.000 0.974 95 Y HN 0.230 nan 8.280 nan 0.000 0.511 96 Q N -0.655 119.184 119.800 0.066 0.000 2.197 96 Q HA -0.222 4.120 4.340 0.004 0.000 0.207 96 Q C 2.173 178.000 176.000 -0.288 0.000 0.984 96 Q CA 1.946 57.667 55.803 -0.137 0.000 0.869 96 Q CB -0.751 27.845 28.738 -0.238 0.000 0.906 96 Q HN 0.585 nan 8.270 nan 0.000 0.426 97 F N -0.945 118.992 119.950 -0.023 0.000 2.163 97 F HA -0.200 4.328 4.527 0.001 0.000 0.297 97 F C 2.303 178.064 175.800 -0.066 0.000 1.094 97 F CA 0.965 58.950 58.000 -0.024 0.000 1.290 97 F CB -0.643 38.359 39.000 0.004 0.000 1.017 97 F HN 0.079 nan 8.300 nan 0.000 0.483 98 Y N 1.267 121.513 120.300 -0.090 0.000 2.128 98 Y HA -0.302 4.252 4.550 0.007 0.000 0.284 98 Y C 2.500 178.224 175.900 -0.293 0.000 1.154 98 Y CA 2.138 60.095 58.100 -0.237 0.000 1.149 98 Y CB -0.651 37.565 38.460 -0.407 0.000 0.976 98 Y HN 0.189 nan 8.280 nan 0.000 0.505 99 E N -0.263 119.680 120.200 -0.428 0.000 2.118 99 E HA -0.269 4.083 4.350 0.004 0.000 0.195 99 E C 2.130 178.625 176.600 -0.174 0.000 0.992 99 E CA 1.713 57.938 56.400 -0.291 0.000 0.804 99 E CB -0.252 29.386 29.700 -0.104 0.000 0.741 99 E HN 0.586 nan 8.360 nan 0.000 0.458 100 M N 0.267 119.803 119.600 -0.106 0.000 2.106 100 M HA -0.225 4.257 4.480 0.004 0.000 0.259 100 M C 2.266 178.576 176.300 0.015 0.000 1.068 100 M CA 1.432 56.745 55.300 0.021 0.000 1.100 100 M CB -0.244 32.379 32.600 0.038 0.000 1.351 100 M HN 0.225 nan 8.290 nan 0.000 0.404 101 L N -0.734 120.419 121.223 -0.116 0.000 2.056 101 L HA -0.195 4.147 4.340 0.004 0.000 0.207 101 L C 2.709 179.441 176.870 -0.229 0.000 1.078 101 L CA 0.960 55.703 54.840 -0.162 0.000 0.749 101 L CB -0.860 41.061 42.059 -0.229 0.000 0.901 101 L HN 0.362 nan 8.230 nan 0.000 0.433 102 Q N -0.223 119.359 119.800 -0.364 0.000 2.170 102 Q HA -0.139 4.203 4.340 0.004 0.000 0.203 102 Q C 2.304 178.198 176.000 -0.176 0.000 0.976 102 Q CA 1.362 56.998 55.803 -0.279 0.000 0.858 102 Q CB -0.091 28.481 28.738 -0.278 0.000 0.907 102 Q HN 0.428 nan 8.270 nan 0.000 0.433 103 V N -1.396 118.413 119.914 -0.175 0.000 2.500 103 V HA -0.129 3.993 4.120 0.004 0.000 0.243 103 V C 1.162 177.027 176.094 -0.380 0.000 1.039 103 V CA 1.235 63.362 62.300 -0.288 0.000 1.053 103 V CB -0.317 31.300 31.823 -0.343 0.000 0.695 103 V HN 0.252 nan 8.190 nan 0.000 0.463 104 Y N 0.389 120.648 120.300 -0.069 0.000 2.481 104 Y HA 0.373 4.925 4.550 0.004 0.000 0.247 104 Y C 2.218 178.087 175.900 -0.052 0.000 1.151 104 Y CA 0.307 58.377 58.100 -0.049 0.000 1.238 104 Y CB 0.174 38.610 38.460 -0.039 0.000 1.179 104 Y HN 0.212 nan 8.280 nan 0.000 0.524 105 G N 0.498 109.320 108.800 0.036 0.000 2.446 105 G HA2 -0.342 3.620 3.960 0.004 0.000 0.217 105 G HA3 -0.342 3.620 3.960 0.004 0.000 0.217 105 G C 1.803 176.708 174.900 0.010 0.000 1.168 105 G CA 1.959 47.062 45.100 0.004 0.000 0.771 105 G HN 0.418 nan 8.290 nan 0.000 0.551 106 T N -1.677 112.878 114.554 0.003 0.000 2.867 106 T HA -0.079 4.273 4.350 0.004 0.000 0.268 106 T C 2.306 177.023 174.700 0.029 0.000 1.057 106 T CA 1.978 64.085 62.100 0.011 0.000 1.136 106 T CB -0.659 68.210 68.868 0.002 0.000 0.874 106 T HN 0.180 nan 8.240 nan 0.000 0.466 107 T N 2.445 117.032 114.554 0.055 0.000 2.777 107 T HA 0.125 4.478 4.350 0.004 0.000 0.266 107 T C 1.906 176.645 174.700 0.064 0.000 1.040 107 T CA 1.084 63.237 62.100 0.088 0.000 1.141 107 T CB -0.526 68.459 68.868 0.196 0.000 0.868 107 T HN 0.286 nan 8.240 nan 0.000 0.444 108 L N 0.861 122.120 121.223 0.060 0.000 2.042 108 L HA -0.157 4.185 4.340 0.004 0.000 0.210 108 L C 2.707 179.547 176.870 -0.050 0.000 1.076 108 L CA 1.523 56.369 54.840 0.011 0.000 0.749 108 L CB -0.508 41.556 42.059 0.009 0.000 0.893 108 L HN 0.232 nan 8.230 nan 0.000 0.432 109 K N 0.368 120.730 120.400 -0.064 0.000 2.002 109 K HA -0.224 4.098 4.320 0.004 0.000 0.209 109 K C 2.170 178.652 176.600 -0.197 0.000 1.048 109 K CA 1.554 57.740 56.287 -0.168 0.000 0.930 109 K CB -0.178 32.291 32.500 -0.051 0.000 0.714 109 K HN 0.251 nan 8.250 nan 0.000 0.438 110 A N 1.458 124.264 122.820 -0.022 0.000 1.883 110 A HA -0.154 4.168 4.320 0.004 0.000 0.217 110 A C 2.187 179.792 177.584 0.035 0.000 1.186 110 A CA 1.612 53.677 52.037 0.047 0.000 0.624 110 A CB -0.677 18.356 19.000 0.056 0.000 0.822 110 A HN 0.370 nan 8.150 nan 0.000 0.444 111 L N -0.772 120.460 121.223 0.016 0.000 2.156 111 L HA -0.098 4.245 4.340 0.004 0.000 0.208 111 L C 2.480 179.383 176.870 0.055 0.000 1.095 111 L CA 0.617 55.476 54.840 0.031 0.000 0.770 111 L CB -0.492 41.587 42.059 0.033 0.000 0.914 111 L HN 0.235 nan 8.230 nan 0.000 0.439 112 V N -0.537 119.384 119.914 0.011 0.000 2.295 112 V HA -0.297 3.825 4.120 0.004 0.000 0.246 112 V C 2.561 178.715 176.094 0.101 0.000 1.049 112 V CA 1.680 64.022 62.300 0.070 0.000 1.024 112 V CB -0.732 31.015 31.823 -0.125 0.000 0.648 112 V HN 0.452 nan 8.190 nan 0.000 0.447 113 H N -0.247 118.888 119.070 0.107 0.000 2.389 113 H HA -0.131 4.426 4.556 0.003 0.000 0.299 113 H C 2.308 177.663 175.328 0.046 0.000 1.081 113 H CA 1.795 57.894 56.048 0.085 0.000 1.345 113 H CB -0.139 29.666 29.762 0.072 0.000 1.393 113 H HN 0.589 nan 8.280 nan 0.000 0.520 114 E N 1.264 121.545 120.200 0.135 0.000 2.051 114 E HA -0.139 4.213 4.350 0.004 0.000 0.192 114 E C 1.915 178.496 176.600 -0.031 0.000 0.991 114 E CA 1.109 57.538 56.400 0.048 0.000 0.799 114 E CB 0.206 29.923 29.700 0.028 0.000 0.748 114 E HN 0.338 nan 8.360 nan 0.000 0.449 115 K N -1.043 119.312 120.400 -0.075 0.000 2.103 115 K HA -0.073 4.249 4.320 0.004 0.000 0.204 115 K C 1.662 177.965 176.600 -0.494 0.000 1.052 115 K CA 1.377 57.478 56.287 -0.309 0.000 0.945 115 K CB 0.040 32.276 32.500 -0.439 0.000 0.722 115 K HN 0.169 nan 8.250 nan 0.000 0.443 116 F N -0.980 118.803 119.950 -0.279 0.000 2.532 116 F HA 0.279 4.809 4.527 0.005 0.000 0.278 116 F C 1.124 176.633 175.800 -0.485 0.000 0.975 116 F CA 0.309 57.932 58.000 -0.628 0.000 1.292 116 F CB 0.859 39.105 39.000 -1.256 0.000 1.112 116 F HN 0.117 nan 8.300 nan 0.000 0.703 117 G N -0.114 108.698 108.800 0.020 0.000 2.334 117 G HA2 -0.004 3.959 3.960 0.004 0.000 0.315 117 G HA3 -0.004 3.959 3.960 0.004 0.000 0.315 117 G C -1.895 173.249 174.900 0.407 0.000 1.284 117 G CA -1.005 44.222 45.100 0.211 0.000 0.985 117 G HN -0.041 nan 8.290 nan 0.000 0.504 118 D N 0.465 121.026 120.400 0.269 0.000 2.443 118 D HA 0.558 5.200 4.640 0.004 0.000 0.239 118 D C 1.010 177.521 176.300 0.352 0.000 1.136 118 D CA 2.434 56.537 54.000 0.172 0.000 0.879 118 D CB 0.866 41.676 40.800 0.017 0.000 1.195 118 D HN 1.870 nan 8.370 nan 0.000 0.443 119 G N 1.409 110.411 108.800 0.336 0.000 2.236 119 G HA2 0.103 4.065 3.960 0.004 0.000 0.231 119 G HA3 0.103 4.065 3.960 0.004 0.000 0.231 119 G C -0.877 174.169 174.900 0.244 0.000 1.334 119 G CA -0.201 45.027 45.100 0.212 0.000 1.137 119 G HN 0.899 nan 8.290 nan 0.000 0.482 120 I N -2.269 118.369 120.570 0.112 0.000 2.969 120 I HA 0.796 4.968 4.170 0.004 0.000 0.307 120 I C -0.663 175.469 176.117 0.025 0.000 1.149 120 I CA -1.594 59.738 61.300 0.052 0.000 1.008 120 I CB 2.108 40.103 38.000 -0.007 0.000 1.232 120 I HN 0.459 nan 8.210 nan 0.000 0.435 121 I N 2.920 123.462 120.570 -0.047 0.000 2.325 121 I HA 0.222 4.394 4.170 0.004 0.000 0.291 121 I C 0.688 176.769 176.117 -0.060 0.000 1.019 121 I CA 0.129 61.377 61.300 -0.087 0.000 1.302 121 I CB 0.956 38.877 38.000 -0.133 0.000 1.401 121 I HN 0.706 nan 8.210 nan 0.000 0.485 122 S N 4.585 120.265 115.700 -0.033 0.000 2.531 122 S HA 0.353 4.825 4.470 0.004 0.000 0.279 122 S C 1.098 175.658 174.600 -0.066 0.000 1.305 122 S CA -0.264 57.915 58.200 -0.035 0.000 1.058 122 S CB 0.795 63.995 63.200 0.002 0.000 0.899 122 S HN 0.731 nan 8.310 nan 0.000 0.493 123 A N 5.518 128.220 122.820 -0.197 0.000 2.251 123 A HA 0.198 4.520 4.320 0.004 0.000 0.209 123 A C 1.385 178.870 177.584 -0.164 0.000 1.187 123 A CA 0.220 51.994 52.037 -0.437 0.000 0.823 123 A CB -0.236 18.512 19.000 -0.420 0.000 0.846 123 A HN 0.780 nan 8.150 nan 0.000 0.486 124 I N -0.807 119.760 120.570 -0.004 0.000 2.900 124 I HA 0.046 4.218 4.170 0.004 0.000 0.251 124 I C 0.553 176.746 176.117 0.126 0.000 1.102 124 I CA 0.548 61.883 61.300 0.058 0.000 1.457 124 I CB -1.062 36.948 38.000 0.016 0.000 1.285 124 I HN 0.262 nan 8.210 nan 0.000 0.459 125 N N 2.021 120.783 118.700 0.104 0.000 2.739 125 N HA 0.073 4.815 4.740 0.004 0.000 0.266 125 N C -1.486 174.133 175.510 0.182 0.000 1.168 125 N CA 0.105 53.217 53.050 0.102 0.000 1.055 125 N CB -0.454 38.064 38.487 0.052 0.000 1.393 125 N HN 0.033 nan 8.380 nan 0.000 0.514 126 F N 2.472 122.420 119.950 -0.003 0.000 2.635 126 F HA 0.406 4.937 4.527 0.006 0.000 0.314 126 F C -1.527 174.278 175.800 0.008 0.000 1.119 126 F CA -0.849 57.149 58.000 -0.003 0.000 1.000 126 F CB 1.106 40.103 39.000 -0.005 0.000 1.278 126 F HN 0.253 nan 8.300 nan 0.000 0.446 127 K N 4.875 124.784 120.400 -0.819 0.000 2.482 127 K HA 0.861 5.183 4.320 0.004 0.000 0.257 127 K C -2.191 173.766 176.600 -1.071 0.000 0.969 127 K CA -1.047 54.800 56.287 -0.734 0.000 0.842 127 K CB 2.854 35.170 32.500 -0.306 0.000 1.359 127 K HN 0.740 nan 8.250 nan 0.000 0.441 128 L N -1.469 119.403 121.223 -0.586 0.000 2.415 128 L HA 0.703 5.046 4.340 0.004 0.000 0.256 128 L C -1.753 175.021 176.870 -0.161 0.000 1.010 128 L CA -0.356 54.269 54.840 -0.358 0.000 0.826 128 L CB 2.262 44.200 42.059 -0.201 0.000 1.405 128 L HN 0.910 nan 8.230 nan 0.000 0.410 129 D N 0.415 120.751 120.400 -0.107 0.000 2.609 129 D HA 0.531 5.173 4.640 0.004 0.000 0.239 129 D C -1.579 174.701 176.300 -0.033 0.000 1.229 129 D CA -0.443 53.521 54.000 -0.060 0.000 0.808 129 D CB 2.368 43.135 40.800 -0.055 0.000 1.448 129 D HN 0.517 nan 8.370 nan 0.000 0.433 130 V N 0.905 120.809 119.914 -0.017 0.000 2.407 130 V HA 0.415 4.537 4.120 0.004 0.000 0.291 130 V C -0.165 175.936 176.094 0.012 0.000 1.018 130 V CA -0.658 61.645 62.300 0.006 0.000 0.842 130 V CB 1.522 33.349 31.823 0.008 0.000 0.996 130 V HN 0.419 nan 8.190 nan 0.000 0.426 131 K N 3.418 123.829 120.400 0.018 0.000 2.259 131 K HA 0.549 4.871 4.320 0.004 0.000 0.252 131 K C -0.718 175.897 176.600 0.024 0.000 0.936 131 K CA -0.919 55.379 56.287 0.017 0.000 0.810 131 K CB 2.957 35.463 32.500 0.010 0.000 1.143 131 K HN 0.554 nan 8.250 nan 0.000 0.427 132 K N 2.599 123.013 120.400 0.023 0.000 2.211 132 K HA 0.348 4.671 4.320 0.004 0.000 0.275 132 K C -1.147 175.464 176.600 0.018 0.000 1.024 132 K CA -0.489 55.813 56.287 0.025 0.000 0.887 132 K CB 1.035 33.551 32.500 0.027 0.000 1.084 132 K HN 0.314 nan 8.250 nan 0.000 0.463 133 V N 2.737 122.661 119.914 0.017 0.000 2.709 133 V HA 0.438 4.561 4.120 0.004 0.000 0.308 133 V C -0.221 175.880 176.094 0.013 0.000 1.062 133 V CA -1.256 61.052 62.300 0.013 0.000 0.901 133 V CB 1.521 33.350 31.823 0.011 0.000 1.003 133 V HN 0.983 nan 8.190 nan 0.000 0.425 134 A N 2.292 125.118 122.820 0.011 0.000 2.511 134 A HA 0.298 4.621 4.320 0.004 0.000 0.242 134 A C 0.115 177.704 177.584 0.009 0.000 1.069 134 A CA 0.118 52.161 52.037 0.010 0.000 0.763 134 A CB 0.038 19.043 19.000 0.009 0.000 1.001 134 A HN 0.861 nan 8.150 nan 0.000 0.498 135 D N 2.926 123.332 120.400 0.009 0.000 2.295 135 D HA 0.286 4.928 4.640 0.004 0.000 0.248 135 D C -1.556 174.747 176.300 0.006 0.000 1.154 135 D CA -1.746 52.259 54.000 0.007 0.000 0.857 135 D CB 1.297 42.101 40.800 0.008 0.000 1.117 135 D HN 0.156 nan 8.370 nan 0.000 0.468 136 P HA -0.138 nan 4.420 nan 0.000 0.218 136 P C 0.301 177.604 177.300 0.005 0.000 1.146 136 P CA 1.141 64.244 63.100 0.005 0.000 0.820 136 P CB 0.276 31.978 31.700 0.004 0.000 0.778 137 E N -0.981 119.222 120.200 0.005 0.000 2.437 137 E HA 0.343 4.695 4.350 0.004 0.000 0.189 137 E C 0.554 177.157 176.600 0.006 0.000 1.054 137 E CA -0.016 56.388 56.400 0.005 0.000 0.874 137 E CB -0.115 29.588 29.700 0.005 0.000 1.011 137 E HN 0.145 nan 8.360 nan 0.000 0.474 138 G N -0.068 108.736 108.800 0.006 0.000 2.770 138 G HA2 0.223 4.186 3.960 0.004 0.000 0.686 138 G HA3 0.223 4.186 3.960 0.004 0.000 0.686 138 G C 0.209 175.114 174.900 0.008 0.000 1.180 138 G CA -0.632 44.472 45.100 0.007 0.000 0.767 138 G HN 0.567 nan 8.290 nan 0.000 0.646 139 G N 0.666 109.472 108.800 0.009 0.000 2.584 139 G HA2 0.313 4.276 3.960 0.004 0.000 0.229 139 G HA3 0.313 4.276 3.960 0.004 0.000 0.229 139 G C -0.292 174.615 174.900 0.012 0.000 1.320 139 G CA 0.671 45.777 45.100 0.011 0.000 0.891 139 G HN 1.697 nan 8.290 nan 0.000 0.573 140 E N -0.258 119.950 120.200 0.014 0.000 2.343 140 E HA 0.683 5.035 4.350 0.004 0.000 0.270 140 E C -0.207 176.402 176.600 0.016 0.000 0.895 140 E CA -0.937 55.473 56.400 0.016 0.000 0.767 140 E CB 2.145 31.857 29.700 0.019 0.000 1.248 140 E HN 0.619 nan 8.360 nan 0.000 0.440 141 R N 0.485 120.995 120.500 0.017 0.000 2.803 141 R HA 0.743 5.085 4.340 0.004 0.000 0.276 141 R C -1.081 175.235 176.300 0.027 0.000 0.978 141 R CA -1.072 55.039 56.100 0.019 0.000 0.939 141 R CB 1.987 32.295 30.300 0.013 0.000 1.179 141 R HN 0.511 nan 8.270 nan 0.000 0.472 142 A N 1.710 124.551 122.820 0.035 0.000 2.288 142 A HA 0.507 4.829 4.320 0.004 0.000 0.320 142 A C -0.531 177.082 177.584 0.048 0.000 1.217 142 A CA -0.614 51.454 52.037 0.052 0.000 0.840 142 A CB 1.138 20.189 19.000 0.086 0.000 1.179 142 A HN 0.393 nan 8.150 nan 0.000 0.504 143 V N 4.646 124.585 119.914 0.041 0.000 2.311 143 V HA 0.299 4.422 4.120 0.004 0.000 0.275 143 V C -0.412 175.706 176.094 0.040 0.000 1.022 143 V CA 0.035 62.355 62.300 0.033 0.000 0.830 143 V CB 0.599 32.431 31.823 0.016 0.000 1.012 143 V HN 0.725 nan 8.190 nan 0.000 0.452 144 I N 4.149 124.756 120.570 0.061 0.000 2.330 144 I HA 0.358 4.530 4.170 0.004 0.000 0.289 144 I C 0.333 176.473 176.117 0.039 0.000 1.001 144 I CA 0.088 61.426 61.300 0.063 0.000 1.193 144 I CB 1.809 39.888 38.000 0.132 0.000 1.345 144 I HN 0.455 nan 8.210 nan 0.000 0.461 145 T N 7.619 122.175 114.554 0.003 0.000 2.743 145 T HA 0.511 4.864 4.350 0.004 0.000 0.292 145 T C -0.107 174.567 174.700 -0.043 0.000 0.972 145 T CA -0.447 61.643 62.100 -0.016 0.000 0.967 145 T CB 0.397 69.243 68.868 -0.036 0.000 0.926 145 T HN 0.264 nan 8.240 nan 0.000 0.459 146 L N 3.753 124.985 121.223 0.015 0.000 2.265 146 L HA 0.516 4.859 4.340 0.004 0.000 0.289 146 L C 0.007 176.893 176.870 0.027 0.000 1.033 146 L CA -0.771 54.117 54.840 0.079 0.000 0.814 146 L CB 0.759 42.979 42.059 0.267 0.000 1.203 146 L HN 0.502 nan 8.230 nan 0.000 0.423 147 D N 3.212 123.510 120.400 -0.170 0.000 2.446 147 D HA 0.504 5.146 4.640 0.004 0.000 0.251 147 D C -0.317 175.973 176.300 -0.015 0.000 1.137 147 D CA -0.149 53.792 54.000 -0.098 0.000 0.890 147 D CB 1.685 42.385 40.800 -0.166 0.000 1.071 147 D HN 0.603 nan 8.370 nan 0.000 0.528 148 G N 2.097 110.981 108.800 0.140 0.000 2.542 148 G HA2 0.432 4.394 3.960 0.004 0.000 0.311 148 G HA3 0.432 4.394 3.960 0.004 0.000 0.311 148 G C -0.570 174.374 174.900 0.074 0.000 1.298 148 G CA -0.840 44.382 45.100 0.204 0.000 0.973 148 G HN 0.294 nan 8.290 nan 0.000 0.487 149 K N 0.592 121.033 120.400 0.069 0.000 2.401 149 K HA 0.200 4.522 4.320 0.004 0.000 0.278 149 K C -0.546 176.062 176.600 0.013 0.000 1.018 149 K CA -0.452 55.862 56.287 0.044 0.000 0.981 149 K CB 0.244 32.765 32.500 0.036 0.000 0.933 149 K HN 0.449 nan 8.250 nan 0.000 0.477 150 Y N 5.455 125.675 120.300 -0.134 0.000 2.402 150 Y HA 0.294 4.846 4.550 0.003 0.000 0.333 150 Y C -1.060 174.807 175.900 -0.055 0.000 1.076 150 Y CA -0.403 57.581 58.100 -0.194 0.000 1.299 150 Y CB 0.294 38.632 38.460 -0.203 0.000 1.197 150 Y HN 0.419 nan 8.280 nan 0.000 0.517 151 L N 9.924 130.832 121.223 -0.524 0.000 2.319 151 L HA 0.472 4.815 4.340 0.004 0.000 0.281 151 L C -2.376 174.019 176.870 -0.791 0.000 1.005 151 L CA -2.205 52.307 54.840 -0.546 0.000 0.828 151 L CB 1.694 43.610 42.059 -0.240 0.000 1.227 151 L HN 0.532 nan 8.230 nan 0.000 0.415 152 P HA 0.132 nan 4.420 nan 0.000 0.278 152 P C -0.558 176.657 177.300 -0.143 0.000 1.238 152 P CA -0.269 62.547 63.100 -0.475 0.000 0.794 152 P CB 1.251 32.812 31.700 -0.232 0.000 0.955 153 T N 3.475 118.023 114.554 -0.010 0.000 2.753 153 T HA 0.294 4.646 4.350 0.004 0.000 0.297 153 T C 0.051 174.789 174.700 0.063 0.000 0.981 153 T CA -0.295 61.826 62.100 0.036 0.000 0.956 153 T CB 0.177 69.079 68.868 0.056 0.000 0.936 153 T HN 0.270 nan 8.240 nan 0.000 0.463 154 K N 3.351 123.796 120.400 0.075 0.000 2.267 154 K HA 0.611 4.933 4.320 0.004 0.000 0.246 154 K C -2.320 174.361 176.600 0.134 0.000 0.954 154 K CA -1.945 54.395 56.287 0.090 0.000 0.824 154 K CB 0.944 33.492 32.500 0.079 0.000 1.167 154 K HN 0.313 nan 8.250 nan 0.000 0.431 155 P HA 0.142 nan 4.420 nan 0.000 0.270 155 P C -1.052 176.333 177.300 0.142 0.000 1.223 155 P CA -0.254 62.868 63.100 0.036 0.000 0.785 155 P CB 0.280 31.965 31.700 -0.024 0.000 0.923 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574