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 1mkz_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQVSTEFIPT RIAILTVSNR RGEEDDTSGH YLRDSAQEAG HHVVDKAIVK DATA SEQUENCE ENRYAIRAQV SAWIASDDVQ VVLITGGTGL TEGDQAPEAL LPLFDREVEG DATA SEQUENCE FGEVFRXLSF EEIGTSTLQS RAVAGVANKT LILAXPGSTK ACRTAWENII DATA SEQUENCE APQLDARTRP CNFHPHLKKG S 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 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 Q N -0.237 119.545 119.800 -0.031 0.000 2.412 3 Q HA 0.022 4.350 4.340 -0.019 0.000 0.305 3 Q C -0.855 175.125 176.000 -0.035 0.000 1.278 3 Q CA 0.659 56.441 55.803 -0.036 0.000 0.910 3 Q CB -1.930 26.771 28.738 -0.061 0.000 1.000 3 Q HN 1.786 nan 8.270 nan 0.000 0.299 4 V N 4.061 123.964 119.914 -0.018 0.000 2.448 4 V HA 0.663 4.772 4.120 -0.019 0.000 0.295 4 V C 0.533 176.626 176.094 -0.001 0.000 1.025 4 V CA 0.205 62.498 62.300 -0.011 0.000 0.859 4 V CB 2.112 33.927 31.823 -0.014 0.000 0.988 4 V HN 0.783 nan 8.190 nan 0.000 0.431 5 S N 2.770 118.469 115.700 -0.000 0.000 2.617 5 S HA 0.243 4.701 4.470 -0.019 0.000 0.269 5 S C 1.266 175.863 174.600 -0.004 0.000 1.292 5 S CA 0.163 58.361 58.200 -0.003 0.000 1.010 5 S CB 1.343 64.526 63.200 -0.027 0.000 0.944 5 S HN 0.889 nan 8.310 nan 0.000 0.536 6 T N 1.993 116.547 114.554 -0.001 0.000 3.051 6 T HA 0.217 4.555 4.350 -0.019 0.000 0.255 6 T C 0.142 174.848 174.700 0.011 0.000 1.085 6 T CA 0.342 62.445 62.100 0.005 0.000 1.109 6 T CB -0.123 68.749 68.868 0.006 0.000 0.921 6 T HN 0.667 nan 8.240 nan 0.000 0.488 7 E N 0.452 120.655 120.200 0.005 0.000 2.263 7 E HA 0.533 4.871 4.350 -0.019 0.000 0.264 7 E C -1.288 175.324 176.600 0.020 0.000 0.923 7 E CA -1.154 55.261 56.400 0.025 0.000 0.802 7 E CB 1.387 31.098 29.700 0.019 0.000 1.228 7 E HN 0.171 nan 8.360 nan 0.000 0.417 8 F N 2.004 121.904 119.950 -0.082 0.000 2.529 8 F HA 0.212 4.734 4.527 -0.009 0.000 0.365 8 F C -0.481 175.232 175.800 -0.145 0.000 1.102 8 F CA 0.143 58.071 58.000 -0.120 0.000 1.271 8 F CB 0.322 39.242 39.000 -0.133 0.000 1.120 8 F HN 0.261 nan 8.300 nan 0.000 0.579 9 I N 7.869 127.880 120.570 -0.932 0.000 2.411 9 I HA 0.276 4.434 4.170 -0.019 0.000 0.284 9 I C -2.368 173.169 176.117 -0.968 0.000 1.012 9 I CA -2.182 58.670 61.300 -0.747 0.000 1.119 9 I CB 1.481 39.031 38.000 -0.750 0.000 1.261 9 I HN 0.437 nan 8.210 nan 0.000 0.448 10 P HA 0.066 nan 4.420 nan 0.000 0.268 10 P C -0.160 177.107 177.300 -0.054 0.000 1.204 10 P CA -0.023 62.914 63.100 -0.271 0.000 0.768 10 P CB 0.489 32.052 31.700 -0.228 0.000 0.842 11 T N 0.914 115.598 114.554 0.217 0.000 2.928 11 T HA 0.484 4.822 4.350 -0.019 0.000 0.284 11 T C 0.047 174.813 174.700 0.109 0.000 1.008 11 T CA -1.059 61.106 62.100 0.108 0.000 1.057 11 T CB 0.966 69.817 68.868 -0.029 0.000 1.018 11 T HN 0.192 nan 8.240 nan 0.000 0.493 12 R N 1.713 122.249 120.500 0.060 0.000 2.207 12 R HA 0.550 4.879 4.340 -0.019 0.000 0.334 12 R C -0.550 175.711 176.300 -0.065 0.000 1.013 12 R CA -0.433 55.690 56.100 0.039 0.000 0.858 12 R CB 0.653 30.971 30.300 0.031 0.000 1.094 12 R HN 0.616 nan 8.270 nan 0.000 0.457 13 I N 1.920 122.437 120.570 -0.089 0.000 2.474 13 I HA 0.465 4.623 4.170 -0.019 0.000 0.294 13 I C -0.084 175.860 176.117 -0.288 0.000 1.005 13 I CA -0.894 60.302 61.300 -0.174 0.000 1.113 13 I CB 2.091 40.015 38.000 -0.126 0.000 1.289 13 I HN 0.577 nan 8.210 nan 0.000 0.436 14 A N 7.292 129.827 122.820 -0.475 0.000 2.337 14 A HA 0.850 5.159 4.320 -0.019 0.000 0.329 14 A C -0.753 176.498 177.584 -0.555 0.000 1.146 14 A CA -0.483 51.059 52.037 -0.825 0.000 0.800 14 A CB 0.906 18.759 19.000 -1.912 0.000 1.220 14 A HN 0.667 nan 8.150 nan 0.000 0.472 15 I N 2.137 122.492 120.570 -0.359 0.000 2.436 15 I HA 0.357 4.515 4.170 -0.019 0.000 0.289 15 I C -1.098 175.098 176.117 0.133 0.000 1.010 15 I CA -0.654 60.596 61.300 -0.083 0.000 1.098 15 I CB 1.857 39.822 38.000 -0.059 0.000 1.266 15 I HN 0.546 nan 8.210 nan 0.000 0.434 16 L N 6.157 127.508 121.223 0.213 0.000 2.333 16 L HA 0.560 4.889 4.340 -0.019 0.000 0.280 16 L C -0.412 176.536 176.870 0.131 0.000 1.004 16 L CA 0.195 55.192 54.840 0.262 0.000 0.820 16 L CB 1.879 44.124 42.059 0.309 0.000 1.247 16 L HN 0.484 nan 8.230 nan 0.000 0.416 17 T N 4.268 118.878 114.554 0.095 0.000 2.794 17 T HA 0.531 4.870 4.350 -0.019 0.000 0.280 17 T C -0.580 174.142 174.700 0.037 0.000 0.987 17 T CA -0.361 61.769 62.100 0.051 0.000 0.993 17 T CB 1.366 70.249 68.868 0.024 0.000 0.939 17 T HN 0.313 nan 8.240 nan 0.000 0.449 18 V N 3.516 123.446 119.914 0.026 0.000 2.333 18 V HA 0.712 4.821 4.120 -0.019 0.000 0.274 18 V C 0.047 176.144 176.094 0.005 0.000 1.028 18 V CA -0.325 61.982 62.300 0.011 0.000 0.851 18 V CB 1.031 32.858 31.823 0.007 0.000 1.000 18 V HN 0.941 nan 8.190 nan 0.000 0.456 19 S N 3.913 119.614 115.700 0.001 0.000 2.570 19 S HA 0.347 4.806 4.470 -0.019 0.000 0.286 19 S C 0.368 174.967 174.600 -0.002 0.000 1.143 19 S CA -0.701 57.498 58.200 -0.001 0.000 0.921 19 S CB 1.512 64.709 63.200 -0.004 0.000 1.108 19 S HN 0.603 nan 8.310 nan 0.000 0.456 20 N N 2.832 121.531 118.700 -0.002 0.000 2.270 20 N HA 0.096 4.825 4.740 -0.019 0.000 0.181 20 N C 1.457 176.967 175.510 0.000 0.000 1.016 20 N CA 1.013 54.063 53.050 -0.000 0.000 0.870 20 N CB -0.092 38.395 38.487 0.001 0.000 0.979 20 N HN 0.587 nan 8.380 nan 0.000 0.431 21 R N -0.310 120.189 120.500 -0.001 0.000 2.191 21 R HA 0.257 4.586 4.340 -0.019 0.000 0.196 21 R C 0.272 176.570 176.300 -0.003 0.000 0.991 21 R CA -0.144 55.956 56.100 -0.001 0.000 1.075 21 R CB 0.554 30.853 30.300 -0.001 0.000 1.040 21 R HN -0.032 nan 8.270 nan 0.000 0.526 22 R N 0.912 121.408 120.500 -0.007 0.000 2.401 22 R HA 0.170 4.498 4.340 -0.019 0.000 0.299 22 R C 0.210 176.503 176.300 -0.012 0.000 1.064 22 R CA -0.019 56.072 56.100 -0.015 0.000 1.000 22 R CB 1.182 31.466 30.300 -0.026 0.000 0.973 22 R HN 0.144 nan 8.270 nan 0.000 0.438 23 G N 0.822 109.617 108.800 -0.009 0.000 2.583 23 G HA2 0.030 3.979 3.960 -0.019 0.000 0.280 23 G HA3 0.030 3.979 3.960 -0.019 0.000 0.280 23 G C 0.416 175.311 174.900 -0.009 0.000 1.376 23 G CA -0.424 44.676 45.100 0.000 0.000 1.043 23 G HN 0.510 nan 8.290 nan 0.000 0.538 24 E N -0.310 119.904 120.200 0.023 0.000 2.085 24 E HA -0.184 4.155 4.350 -0.019 0.000 0.194 24 E C 2.144 178.776 176.600 0.053 0.000 0.994 24 E CA 1.464 57.897 56.400 0.055 0.000 0.801 24 E CB -0.155 29.624 29.700 0.132 0.000 0.743 24 E HN 0.765 nan 8.360 nan 0.000 0.453 25 E N 0.528 120.769 120.200 0.068 0.000 2.265 25 E HA -0.177 4.162 4.350 -0.019 0.000 0.196 25 E C 0.755 177.369 176.600 0.024 0.000 0.996 25 E CA 1.198 57.648 56.400 0.083 0.000 0.832 25 E CB 0.174 29.907 29.700 0.056 0.000 0.756 25 E HN 0.106 nan 8.360 nan 0.000 0.491 26 D N 0.378 120.760 120.400 -0.031 0.000 2.360 26 D HA -0.044 4.585 4.640 -0.019 0.000 0.210 26 D C -0.092 176.139 176.300 -0.114 0.000 1.047 26 D CA 0.258 54.229 54.000 -0.048 0.000 0.854 26 D CB 0.068 40.851 40.800 -0.029 0.000 0.936 26 D HN 0.104 nan 8.370 nan 0.000 0.514 27 D N 1.203 121.453 120.400 -0.250 0.000 2.619 27 D HA 0.000 4.629 4.640 -0.019 0.000 0.224 27 D C 1.449 177.484 176.300 -0.442 0.000 1.133 27 D CA 0.023 53.820 54.000 -0.338 0.000 1.017 27 D CB 0.224 40.798 40.800 -0.376 0.000 1.077 27 D HN -0.024 nan 8.370 nan 0.000 0.503 28 T N -1.734 112.711 114.554 -0.182 0.000 2.777 28 T HA -0.135 4.204 4.350 -0.019 0.000 0.266 28 T C 1.925 176.635 174.700 0.016 0.000 1.040 28 T CA 0.875 62.939 62.100 -0.061 0.000 1.141 28 T CB -0.152 68.716 68.868 -0.000 0.000 0.868 28 T HN 0.105 nan 8.240 nan 0.000 0.444 29 S N 1.394 117.096 115.700 0.004 0.000 2.368 29 S HA 0.119 4.578 4.470 -0.019 0.000 0.224 29 S C 2.450 177.109 174.600 0.099 0.000 1.029 29 S CA 0.940 59.184 58.200 0.075 0.000 0.988 29 S CB -0.983 62.244 63.200 0.046 0.000 0.838 29 S HN 0.751 nan 8.310 nan 0.000 0.462 30 G N 0.725 109.535 108.800 0.017 0.000 2.408 30 G HA2 -0.187 3.761 3.960 -0.019 0.000 0.217 30 G HA3 -0.187 3.761 3.960 -0.019 0.000 0.217 30 G C 1.044 176.006 174.900 0.103 0.000 1.150 30 G CA 0.606 45.727 45.100 0.035 0.000 0.776 30 G HN 0.598 nan 8.290 nan 0.000 0.542 31 H N -1.765 117.313 119.070 0.014 0.000 2.353 31 H HA -0.115 4.432 4.556 -0.015 0.000 0.300 31 H C 2.238 177.536 175.328 -0.050 0.000 1.090 31 H CA 1.183 57.222 56.048 -0.015 0.000 1.327 31 H CB -0.049 29.719 29.762 0.010 0.000 1.383 31 H HN 0.432 nan 8.280 nan 0.000 0.508 32 Y N 1.634 121.963 120.300 0.049 0.000 2.128 32 Y HA -0.233 4.308 4.550 -0.015 0.000 0.284 32 Y C 2.148 177.951 175.900 -0.163 0.000 1.154 32 Y CA 1.303 59.377 58.100 -0.043 0.000 1.149 32 Y CB -0.450 37.995 38.460 -0.025 0.000 0.976 32 Y HN 0.051 nan 8.280 nan 0.000 0.505 33 L N -0.043 121.022 121.223 -0.264 0.000 2.072 33 L HA -0.166 4.162 4.340 -0.019 0.000 0.205 33 L C 2.824 179.391 176.870 -0.506 0.000 1.079 33 L CA 1.521 56.087 54.840 -0.456 0.000 0.752 33 L CB -0.595 41.374 42.059 -0.150 0.000 0.906 33 L HN 0.168 nan 8.230 nan 0.000 0.436 34 R N 0.462 120.799 120.500 -0.272 0.000 2.070 34 R HA -0.196 4.133 4.340 -0.019 0.000 0.233 34 R C 1.835 177.971 176.300 -0.273 0.000 1.137 34 R CA 2.200 58.172 56.100 -0.214 0.000 0.945 34 R CB -0.255 29.990 30.300 -0.092 0.000 0.845 34 R HN 0.295 nan 8.270 nan 0.000 0.430 35 D N 0.004 120.233 120.400 -0.284 0.000 2.117 35 D HA -0.095 4.534 4.640 -0.019 0.000 0.197 35 D C 2.009 178.087 176.300 -0.370 0.000 0.987 35 D CA 1.515 55.353 54.000 -0.271 0.000 0.829 35 D CB -0.224 40.447 40.800 -0.215 0.000 0.961 35 D HN 0.193 nan 8.370 nan 0.000 0.460 36 S N 0.422 115.721 115.700 -0.668 0.000 2.368 36 S HA -0.090 4.369 4.470 -0.019 0.000 0.224 36 S C 2.110 176.380 174.600 -0.551 0.000 1.029 36 S CA 0.996 58.738 58.200 -0.764 0.000 0.988 36 S CB -0.205 62.084 63.200 -1.519 0.000 0.838 36 S HN 0.365 nan 8.310 nan 0.000 0.462 37 A N 1.521 123.928 122.820 -0.689 0.000 1.877 37 A HA -0.189 4.120 4.320 -0.019 0.000 0.216 37 A C 2.129 179.723 177.584 0.017 0.000 1.186 37 A CA 1.479 53.390 52.037 -0.210 0.000 0.620 37 A CB -0.671 18.186 19.000 -0.239 0.000 0.822 37 A HN 0.523 nan 8.150 nan 0.000 0.443 38 Q N -0.711 119.033 119.800 -0.094 0.000 2.084 38 Q HA -0.208 4.121 4.340 -0.019 0.000 0.202 38 Q C 2.008 177.962 176.000 -0.076 0.000 0.978 38 Q CA 1.704 57.472 55.803 -0.058 0.000 0.844 38 Q CB -0.191 28.503 28.738 -0.074 0.000 0.898 38 Q HN 0.778 nan 8.270 nan 0.000 0.426 39 E N 0.258 120.403 120.200 -0.093 0.000 2.153 39 E HA -0.157 4.182 4.350 -0.019 0.000 0.194 39 E C 1.692 178.231 176.600 -0.101 0.000 0.988 39 E CA 0.935 57.282 56.400 -0.087 0.000 0.811 39 E CB -0.038 29.616 29.700 -0.077 0.000 0.746 39 E HN 0.332 nan 8.360 nan 0.000 0.466 40 A N -0.228 122.564 122.820 -0.047 0.000 2.167 40 A HA 0.200 4.509 4.320 -0.019 0.000 0.214 40 A C 1.803 179.071 177.584 -0.527 0.000 1.151 40 A CA 1.040 53.001 52.037 -0.126 0.000 0.735 40 A CB -0.099 19.048 19.000 0.246 0.000 0.802 40 A HN 0.361 nan 8.150 nan 0.000 0.467 41 G N -2.133 106.450 108.800 -0.362 0.000 2.184 41 G HA2 -0.159 3.790 3.960 -0.019 0.000 0.206 41 G HA3 -0.159 3.790 3.960 -0.019 0.000 0.206 41 G C 0.131 174.902 174.900 -0.214 0.000 0.995 41 G CA 0.115 44.974 45.100 -0.401 0.000 0.651 41 G HN 0.611 nan 8.290 nan 0.000 0.511 42 H N 0.546 119.651 119.070 0.057 0.000 2.546 42 H HA 0.435 4.982 4.556 -0.015 0.000 0.365 42 H C -0.016 175.203 175.328 -0.182 0.000 1.220 42 H CA 0.156 56.185 56.048 -0.031 0.000 1.386 42 H CB 0.498 30.327 29.762 0.112 0.000 1.510 42 H HN 0.285 nan 8.280 nan 0.000 0.591 43 H N 0.724 119.903 119.070 0.182 0.000 2.519 43 H HA 0.178 4.719 4.556 -0.025 0.000 0.316 43 H C -0.314 175.022 175.328 0.014 0.000 1.065 43 H CA -0.564 55.524 56.048 0.066 0.000 1.264 43 H CB 0.900 30.687 29.762 0.042 0.000 1.413 43 H HN 0.155 nan 8.280 nan 0.000 0.465 44 V N 5.427 125.397 119.914 0.095 0.000 2.372 44 V HA -0.026 4.082 4.120 -0.019 0.000 0.261 44 V C 1.612 177.690 176.094 -0.027 0.000 1.055 44 V CA -0.140 62.154 62.300 -0.011 0.000 0.930 44 V CB 0.649 32.445 31.823 -0.045 0.000 1.031 44 V HN 0.721 nan 8.190 nan 0.000 0.479 45 V N 0.409 120.276 119.914 -0.078 0.000 3.590 45 V HA 0.402 4.510 4.120 -0.019 0.000 0.265 45 V C 0.381 176.419 176.094 -0.093 0.000 1.239 45 V CA 0.659 62.914 62.300 -0.076 0.000 1.117 45 V CB 0.272 32.047 31.823 -0.080 0.000 0.818 45 V HN 0.744 nan 8.190 nan 0.000 0.451 46 D N -0.519 119.782 120.400 -0.165 0.000 2.648 46 D HA 0.487 5.116 4.640 -0.019 0.000 0.244 46 D C -1.506 174.736 176.300 -0.097 0.000 1.244 46 D CA -0.457 53.495 54.000 -0.080 0.000 0.772 46 D CB 2.507 43.302 40.800 -0.009 0.000 1.379 46 D HN 0.254 nan 8.370 nan 0.000 0.428 47 K N 0.826 121.291 120.400 0.109 0.000 2.543 47 K HA 0.810 5.118 4.320 -0.019 0.000 0.255 47 K C -1.996 174.759 176.600 0.258 0.000 0.934 47 K CA -0.619 55.760 56.287 0.152 0.000 0.810 47 K CB 1.798 34.345 32.500 0.077 0.000 1.315 47 K HN 0.438 nan 8.250 nan 0.000 0.433 48 A N 3.851 126.848 122.820 0.295 0.000 2.587 48 A HA 0.731 5.040 4.320 -0.019 0.000 0.293 48 A C -1.519 176.145 177.584 0.133 0.000 1.087 48 A CA -0.795 51.359 52.037 0.196 0.000 0.692 48 A CB 1.075 20.175 19.000 0.167 0.000 1.291 48 A HN 0.594 nan 8.150 nan 0.000 0.407 49 I N 1.560 122.174 120.570 0.073 0.000 2.436 49 I HA 0.565 4.723 4.170 -0.019 0.000 0.289 49 I C -0.413 175.716 176.117 0.019 0.000 1.010 49 I CA -1.019 60.307 61.300 0.044 0.000 1.098 49 I CB 1.938 39.956 38.000 0.030 0.000 1.266 49 I HN 0.610 nan 8.210 nan 0.000 0.434 50 V N 2.694 122.613 119.914 0.008 0.000 3.001 50 V HA 0.599 4.707 4.120 -0.019 0.000 0.314 50 V C -0.173 175.917 176.094 -0.006 0.000 1.099 50 V CA -1.033 61.262 62.300 -0.009 0.000 0.989 50 V CB 1.795 33.600 31.823 -0.030 0.000 1.040 50 V HN 0.601 nan 8.190 nan 0.000 0.434 51 K N 0.716 121.112 120.400 -0.007 0.000 2.136 51 K HA 0.304 4.612 4.320 -0.019 0.000 0.237 51 K C -0.093 176.498 176.600 -0.015 0.000 1.048 51 K CA -0.370 55.914 56.287 -0.006 0.000 0.880 51 K CB 0.561 33.061 32.500 -0.000 0.000 1.105 51 K HN 0.799 nan 8.250 nan 0.000 0.507 52 E N 2.139 122.330 120.200 -0.014 0.000 1.892 52 E HA 0.027 4.366 4.350 -0.019 0.000 0.271 52 E C -0.438 176.140 176.600 -0.038 0.000 1.146 52 E CA -0.121 56.264 56.400 -0.025 0.000 1.096 52 E CB -0.131 29.558 29.700 -0.017 0.000 1.155 52 E HN 0.281 nan 8.360 nan 0.000 0.458 53 N N 2.059 120.725 118.700 -0.057 0.000 2.500 53 N HA 0.048 4.776 4.740 -0.019 0.000 0.291 53 N C 0.687 176.093 175.510 -0.173 0.000 1.092 53 N CA -0.385 52.621 53.050 -0.073 0.000 0.890 53 N CB 1.143 39.629 38.487 -0.001 0.000 1.466 53 N HN 0.323 nan 8.380 nan 0.000 0.507 54 R N 2.688 122.972 120.500 -0.360 0.000 2.120 54 R HA -0.115 4.213 4.340 -0.019 0.000 0.234 54 R C 0.422 176.442 176.300 -0.467 0.000 1.123 54 R CA 1.423 57.244 56.100 -0.466 0.000 0.975 54 R CB -0.438 29.504 30.300 -0.597 0.000 0.866 54 R HN 0.479 nan 8.270 nan 0.000 0.446 55 Y N 1.091 121.365 120.300 -0.043 0.000 2.286 55 Y HA 0.180 4.719 4.550 -0.019 0.000 0.293 55 Y C 2.843 178.708 175.900 -0.059 0.000 1.124 55 Y CA 0.661 58.732 58.100 -0.048 0.000 1.178 55 Y CB -0.525 37.911 38.460 -0.040 0.000 1.010 55 Y HN 0.197 nan 8.280 nan 0.000 0.536 56 A N 0.377 123.218 122.820 0.035 0.000 1.898 56 A HA -0.116 4.192 4.320 -0.019 0.000 0.216 56 A C 2.208 179.748 177.584 -0.072 0.000 1.181 56 A CA 1.571 53.599 52.037 -0.015 0.000 0.620 56 A CB -1.049 17.942 19.000 -0.015 0.000 0.819 56 A HN 0.455 nan 8.150 nan 0.000 0.442 57 I N -0.837 119.682 120.570 -0.086 0.000 2.179 57 I HA -0.268 3.891 4.170 -0.019 0.000 0.242 57 I C 2.756 178.809 176.117 -0.107 0.000 1.088 57 I CA 1.416 62.657 61.300 -0.098 0.000 1.357 57 I CB -0.321 37.624 38.000 -0.091 0.000 1.051 57 I HN 0.266 nan 8.210 nan 0.000 0.409 58 R N 0.682 121.126 120.500 -0.093 0.000 2.096 58 R HA -0.124 4.204 4.340 -0.019 0.000 0.235 58 R C 2.445 178.698 176.300 -0.077 0.000 1.127 58 R CA 1.405 57.462 56.100 -0.072 0.000 0.968 58 R CB -0.482 29.791 30.300 -0.045 0.000 0.861 58 R HN 0.380 nan 8.270 nan 0.000 0.440 59 A N 0.858 123.632 122.820 -0.077 0.000 1.877 59 A HA -0.246 4.062 4.320 -0.019 0.000 0.216 59 A C 2.133 179.597 177.584 -0.200 0.000 1.186 59 A CA 1.507 53.484 52.037 -0.099 0.000 0.620 59 A CB -0.427 18.530 19.000 -0.071 0.000 0.822 59 A HN 0.209 nan 8.150 nan 0.000 0.443 60 Q N -0.253 119.376 119.800 -0.285 0.000 2.083 60 Q HA -0.058 4.270 4.340 -0.019 0.000 0.198 60 Q C 1.855 177.438 176.000 -0.695 0.000 0.969 60 Q CA 2.102 57.559 55.803 -0.576 0.000 0.838 60 Q CB -0.497 27.856 28.738 -0.642 0.000 0.900 60 Q HN 0.321 nan 8.270 nan 0.000 0.436 61 V N 0.049 119.748 119.914 -0.359 0.000 2.453 61 V HA -0.181 3.928 4.120 -0.019 0.000 0.247 61 V C 2.193 178.270 176.094 -0.028 0.000 1.048 61 V CA 1.728 63.966 62.300 -0.104 0.000 1.049 61 V CB -0.616 31.223 31.823 0.027 0.000 0.672 61 V HN 0.311 nan 8.190 nan 0.000 0.457 62 S N 0.522 116.181 115.700 -0.068 0.000 2.383 62 S HA -0.191 4.267 4.470 -0.019 0.000 0.229 62 S C 2.251 176.841 174.600 -0.017 0.000 1.030 62 S CA 1.449 59.636 58.200 -0.020 0.000 1.002 62 S CB -0.483 62.701 63.200 -0.027 0.000 0.829 62 S HN 0.655 nan 8.310 nan 0.000 0.467 63 A N 1.189 123.950 122.820 -0.099 0.000 1.877 63 A HA -0.128 4.181 4.320 -0.019 0.000 0.216 63 A C 1.868 179.506 177.584 0.090 0.000 1.186 63 A CA 1.365 53.364 52.037 -0.064 0.000 0.620 63 A CB -0.837 18.057 19.000 -0.177 0.000 0.822 63 A HN 0.637 nan 8.150 nan 0.000 0.443 64 W N -0.233 121.074 121.300 0.011 0.000 2.388 64 W HA -0.008 4.643 4.660 -0.015 0.000 0.294 64 W C 2.097 178.621 176.519 0.008 0.000 1.212 64 W CA 0.299 57.649 57.345 0.008 0.000 1.271 64 W CB -1.139 28.324 29.460 0.005 0.000 1.126 64 W HN 0.291 nan 8.180 nan 0.000 0.535 65 I N 0.519 121.224 120.570 0.225 0.000 2.208 65 I HA -0.299 3.859 4.170 -0.019 0.000 0.245 65 I C 2.460 178.637 176.117 0.100 0.000 1.097 65 I CA 1.864 63.245 61.300 0.135 0.000 1.363 65 I CB -0.767 37.298 38.000 0.109 0.000 1.051 65 I HN -0.149 nan 8.210 nan 0.000 0.413 66 A N 0.211 123.086 122.820 0.091 0.000 2.119 66 A HA -0.011 4.298 4.320 -0.019 0.000 0.216 66 A C 1.431 179.058 177.584 0.072 0.000 1.152 66 A CA 0.588 52.665 52.037 0.067 0.000 0.708 66 A CB -0.585 18.444 19.000 0.049 0.000 0.805 66 A HN 0.495 nan 8.150 nan 0.000 0.460 67 S N 0.123 115.886 115.700 0.103 0.000 2.576 67 S HA 0.066 4.524 4.470 -0.019 0.000 0.272 67 S C 0.258 174.898 174.600 0.066 0.000 1.352 67 S CA 0.143 58.401 58.200 0.098 0.000 1.021 67 S CB 0.572 63.858 63.200 0.144 0.000 0.887 67 S HN 0.321 nan 8.310 nan 0.000 0.542 68 D N 0.708 121.139 120.400 0.052 0.000 2.224 68 D HA -0.052 4.577 4.640 -0.019 0.000 0.205 68 D C 1.452 177.770 176.300 0.030 0.000 0.965 68 D CA 1.375 55.397 54.000 0.036 0.000 0.852 68 D CB -0.167 40.651 40.800 0.029 0.000 0.947 68 D HN 0.857 nan 8.370 nan 0.000 0.494 69 D N -0.215 120.203 120.400 0.030 0.000 2.380 69 D HA -0.046 4.582 4.640 -0.019 0.000 0.212 69 D C 0.611 176.907 176.300 -0.007 0.000 1.021 69 D CA 0.066 54.074 54.000 0.013 0.000 0.884 69 D CB 0.081 40.885 40.800 0.007 0.000 1.001 69 D HN -0.098 nan 8.370 nan 0.000 0.506 70 V N 2.002 121.907 119.914 -0.015 0.000 2.439 70 V HA 0.065 4.174 4.120 -0.019 0.000 0.271 70 V C 1.183 177.250 176.094 -0.046 0.000 1.040 70 V CA 0.125 62.381 62.300 -0.074 0.000 1.002 70 V CB 1.136 32.885 31.823 -0.124 0.000 1.000 70 V HN 0.093 nan 8.190 nan 0.000 0.477 71 Q N 3.353 123.114 119.800 -0.064 0.000 2.373 71 Q HA 0.236 4.565 4.340 -0.019 0.000 0.210 71 Q C -0.252 175.683 176.000 -0.108 0.000 0.913 71 Q CA 0.461 56.230 55.803 -0.057 0.000 0.911 71 Q CB 1.220 29.939 28.738 -0.032 0.000 1.040 71 Q HN 0.634 nan 8.270 nan 0.000 0.521 72 V N 0.930 120.758 119.914 -0.143 0.000 2.686 72 V HA 0.340 4.449 4.120 -0.019 0.000 0.306 72 V C -0.815 175.170 176.094 -0.183 0.000 1.065 72 V CA -0.857 61.333 62.300 -0.184 0.000 0.894 72 V CB 2.289 33.987 31.823 -0.208 0.000 1.004 72 V HN -0.196 nan 8.190 nan 0.000 0.424 73 V N 5.768 125.598 119.914 -0.139 0.000 2.409 73 V HA 0.509 4.617 4.120 -0.019 0.000 0.291 73 V C -0.336 175.718 176.094 -0.067 0.000 1.020 73 V CA -0.462 61.787 62.300 -0.085 0.000 0.848 73 V CB 1.640 33.524 31.823 0.101 0.000 0.990 73 V HN 0.650 nan 8.190 nan 0.000 0.430 74 L N 6.433 127.622 121.223 -0.057 0.000 2.287 74 L HA 0.639 4.967 4.340 -0.019 0.000 0.287 74 L C -0.625 176.269 176.870 0.040 0.000 1.022 74 L CA -0.304 54.525 54.840 -0.018 0.000 0.814 74 L CB 1.472 43.529 42.059 -0.003 0.000 1.217 74 L HN 0.483 nan 8.230 nan 0.000 0.420 75 I N 2.036 122.638 120.570 0.053 0.000 2.474 75 I HA 0.421 4.579 4.170 -0.019 0.000 0.294 75 I C -0.021 176.135 176.117 0.064 0.000 1.005 75 I CA -0.382 60.965 61.300 0.079 0.000 1.113 75 I CB 2.314 40.366 38.000 0.088 0.000 1.289 75 I HN 0.466 nan 8.210 nan 0.000 0.436 76 T N 3.942 118.533 114.554 0.062 0.000 2.848 76 T HA 0.781 5.119 4.350 -0.019 0.000 0.285 76 T C -0.384 174.339 174.700 0.038 0.000 0.995 76 T CA 0.046 62.177 62.100 0.051 0.000 0.970 76 T CB 1.163 70.066 68.868 0.059 0.000 0.976 76 T HN 1.207 nan 8.240 nan 0.000 0.441 77 G N 1.903 110.721 108.800 0.030 0.000 2.587 77 G HA2 0.418 4.366 3.960 -0.019 0.000 0.686 77 G HA3 0.418 4.366 3.960 -0.019 0.000 0.686 77 G C 0.567 175.478 174.900 0.018 0.000 1.236 77 G CA 0.318 45.431 45.100 0.022 0.000 0.820 77 G HN 2.127 nan 8.290 nan 0.000 0.645 78 G N -0.990 107.818 108.800 0.012 0.000 2.136 78 G HA2 0.081 4.030 3.960 -0.019 0.000 0.242 78 G HA3 0.081 4.030 3.960 -0.019 0.000 0.242 78 G C 1.222 176.126 174.900 0.006 0.000 0.989 78 G CA 1.702 46.804 45.100 0.004 0.000 0.682 78 G HN 2.600 nan 8.290 nan 0.000 0.522 79 T N -1.950 112.614 114.554 0.017 0.000 3.069 79 T HA 0.549 4.887 4.350 -0.019 0.000 0.252 79 T C 1.550 176.267 174.700 0.028 0.000 1.053 79 T CA 1.063 63.178 62.100 0.024 0.000 0.964 79 T CB 0.738 69.626 68.868 0.032 0.000 1.005 79 T HN 1.278 nan 8.240 nan 0.000 0.532 80 G N 1.066 109.881 108.800 0.025 0.000 2.570 80 G HA2 0.482 4.430 3.960 -0.019 0.000 0.276 80 G HA3 0.482 4.430 3.960 -0.019 0.000 0.276 80 G C 0.411 175.322 174.900 0.019 0.000 1.346 80 G CA -0.699 44.417 45.100 0.026 0.000 1.034 80 G HN 0.426 nan 8.290 nan 0.000 0.512 81 L N 0.182 121.416 121.223 0.018 0.000 2.728 81 L HA 0.207 4.535 4.340 -0.019 0.000 0.238 81 L C 1.453 178.328 176.870 0.009 0.000 1.143 81 L CA 0.010 54.859 54.840 0.014 0.000 0.937 81 L CB -0.202 41.867 42.059 0.017 0.000 1.225 81 L HN 0.640 nan 8.230 nan 0.000 0.507 82 T N -4.558 110.000 114.554 0.007 0.000 2.897 82 T HA 0.393 4.731 4.350 -0.019 0.000 0.278 82 T C 1.338 176.037 174.700 -0.001 0.000 0.981 82 T CA 0.223 62.325 62.100 0.004 0.000 0.973 82 T CB 1.695 70.566 68.868 0.005 0.000 1.092 82 T HN 0.132 nan 8.240 nan 0.000 0.543 83 E N 0.255 120.454 120.200 -0.002 0.000 2.118 83 E HA 0.023 4.362 4.350 -0.019 0.000 0.195 83 E C 2.233 178.827 176.600 -0.010 0.000 0.992 83 E CA 1.695 58.092 56.400 -0.005 0.000 0.804 83 E CB -1.531 28.169 29.700 -0.001 0.000 0.741 83 E HN 0.953 nan 8.360 nan 0.000 0.458 84 G N 0.106 108.901 108.800 -0.007 0.000 2.650 84 G HA2 -0.025 3.924 3.960 -0.019 0.000 0.214 84 G HA3 -0.025 3.924 3.960 -0.019 0.000 0.214 84 G C 0.469 175.359 174.900 -0.017 0.000 1.136 84 G CA 0.390 45.483 45.100 -0.011 0.000 0.789 84 G HN 0.374 nan 8.290 nan 0.000 0.536 85 D N 0.749 121.140 120.400 -0.014 0.000 2.336 85 D HA 0.227 4.856 4.640 -0.019 0.000 0.249 85 D C 0.413 176.695 176.300 -0.029 0.000 1.213 85 D CA 0.114 54.105 54.000 -0.015 0.000 0.870 85 D CB 1.359 42.157 40.800 -0.004 0.000 1.076 85 D HN 0.091 nan 8.370 nan 0.000 0.483 86 Q N 0.945 120.719 119.800 -0.044 0.000 2.149 86 Q HA 0.175 4.504 4.340 -0.019 0.000 0.221 86 Q C 1.311 177.266 176.000 -0.074 0.000 0.807 86 Q CA -0.169 55.591 55.803 -0.071 0.000 1.000 86 Q CB 1.218 29.893 28.738 -0.106 0.000 1.157 86 Q HN 0.487 nan 8.270 nan 0.000 0.487 87 A N 2.033 124.826 122.820 -0.045 0.000 1.877 87 A HA -0.076 4.233 4.320 -0.019 0.000 0.216 87 A C -0.573 176.982 177.584 -0.049 0.000 1.186 87 A CA 1.281 53.295 52.037 -0.038 0.000 0.620 87 A CB -1.212 17.786 19.000 -0.003 0.000 0.822 87 A HN 0.197 nan 8.150 nan 0.000 0.443 88 P HA -0.099 nan 4.420 nan 0.000 0.217 88 P C 0.926 178.164 177.300 -0.103 0.000 1.150 88 P CA 1.411 64.483 63.100 -0.046 0.000 0.832 88 P CB -0.014 31.683 31.700 -0.006 0.000 0.787 89 E N -0.338 119.806 120.200 -0.093 0.000 2.106 89 E HA -0.099 4.239 4.350 -0.019 0.000 0.192 89 E C 2.125 178.635 176.600 -0.150 0.000 0.984 89 E CA 1.369 57.702 56.400 -0.111 0.000 0.806 89 E CB -1.071 28.570 29.700 -0.099 0.000 0.750 89 E HN 0.129 nan 8.360 nan 0.000 0.458 90 A N 0.224 122.950 122.820 -0.156 0.000 1.898 90 A HA -0.111 4.197 4.320 -0.019 0.000 0.216 90 A C 2.101 179.570 177.584 -0.192 0.000 1.181 90 A CA 1.133 53.066 52.037 -0.174 0.000 0.620 90 A CB -0.430 18.476 19.000 -0.157 0.000 0.819 90 A HN 0.193 nan 8.150 nan 0.000 0.442 91 L N -0.862 120.219 121.223 -0.236 0.000 2.168 91 L HA 0.019 4.347 4.340 -0.019 0.000 0.203 91 L C 2.317 178.695 176.870 -0.819 0.000 1.078 91 L CA 0.078 54.694 54.840 -0.374 0.000 0.780 91 L CB -0.367 41.554 42.059 -0.230 0.000 0.939 91 L HN 0.235 nan 8.230 nan 0.000 0.451 92 L N 0.542 121.325 121.223 -0.734 0.000 2.043 92 L HA -0.172 4.157 4.340 -0.019 0.000 0.212 92 L C -0.072 176.479 176.870 -0.531 0.000 1.075 92 L CA 2.260 56.611 54.840 -0.814 0.000 0.752 92 L CB -2.353 39.512 42.059 -0.323 0.000 0.891 92 L HN 0.230 nan 8.230 nan 0.000 0.432 93 P HA -0.087 nan 4.420 nan 0.000 0.226 93 P C 1.830 179.057 177.300 -0.122 0.000 1.153 93 P CA 0.904 63.907 63.100 -0.162 0.000 0.777 93 P CB 0.073 31.707 31.700 -0.111 0.000 0.794 94 L N -3.084 118.027 121.223 -0.187 0.000 2.567 94 L HA 0.118 4.446 4.340 -0.019 0.000 0.225 94 L C 0.522 177.476 176.870 0.140 0.000 1.119 94 L CA -0.134 54.686 54.840 -0.034 0.000 0.871 94 L CB -0.398 41.649 42.059 -0.021 0.000 1.036 94 L HN -0.111 nan 8.230 nan 0.000 0.459 95 F N 0.905 120.860 119.950 0.009 0.000 2.399 95 F HA 0.106 4.621 4.527 -0.019 0.000 0.342 95 F C 1.473 177.280 175.800 0.013 0.000 1.106 95 F CA -1.106 56.901 58.000 0.011 0.000 1.196 95 F CB 0.353 39.361 39.000 0.014 0.000 1.163 95 F HN -0.078 nan 8.300 nan 0.000 0.547 96 D N 1.777 122.297 120.400 0.200 0.000 2.097 96 D HA -0.079 4.550 4.640 -0.019 0.000 0.197 96 D C 0.477 176.836 176.300 0.099 0.000 0.984 96 D CA 1.512 55.576 54.000 0.107 0.000 0.826 96 D CB 0.228 41.062 40.800 0.058 0.000 0.973 96 D HN 0.476 nan 8.370 nan 0.000 0.460 97 R N -0.312 120.236 120.500 0.080 0.000 2.668 97 R HA 0.371 4.699 4.340 -0.019 0.000 0.272 97 R C -0.719 175.576 176.300 -0.008 0.000 1.019 97 R CA -0.651 55.479 56.100 0.050 0.000 0.894 97 R CB 2.307 32.617 30.300 0.017 0.000 1.228 97 R HN -0.127 nan 8.270 nan 0.000 0.460 98 E N 1.304 121.534 120.200 0.050 0.000 2.313 98 E HA 0.258 4.597 4.350 -0.019 0.000 0.272 98 E C -0.878 175.718 176.600 -0.006 0.000 1.038 98 E CA -0.561 55.851 56.400 0.020 0.000 0.863 98 E CB 1.330 31.124 29.700 0.157 0.000 1.060 98 E HN 0.261 nan 8.360 nan 0.000 0.402 99 V N 5.258 125.155 119.914 -0.027 0.000 2.217 99 V HA 0.059 4.168 4.120 -0.019 0.000 0.264 99 V C 0.365 176.534 176.094 0.125 0.000 1.107 99 V CA -0.229 62.106 62.300 0.059 0.000 0.913 99 V CB 0.450 32.322 31.823 0.081 0.000 1.153 99 V HN 0.770 nan 8.190 nan 0.000 0.469 100 E N 2.837 123.101 120.200 0.107 0.000 2.160 100 E HA -0.137 4.202 4.350 -0.019 0.000 0.195 100 E C 2.277 178.953 176.600 0.126 0.000 0.991 100 E CA 1.435 57.903 56.400 0.113 0.000 0.810 100 E CB -0.098 29.650 29.700 0.079 0.000 0.742 100 E HN 0.755 nan 8.360 nan 0.000 0.466 101 G N -0.103 108.775 108.800 0.129 0.000 2.443 101 G HA2 -0.264 3.684 3.960 -0.019 0.000 0.219 101 G HA3 -0.264 3.684 3.960 -0.019 0.000 0.219 101 G C 1.336 176.341 174.900 0.176 0.000 1.131 101 G CA 0.432 45.606 45.100 0.124 0.000 0.775 101 G HN 0.255 nan 8.290 nan 0.000 0.547 102 F N 2.368 122.372 119.950 0.091 0.000 2.051 102 F HA 0.021 4.537 4.527 -0.020 0.000 0.296 102 F C 2.584 178.469 175.800 0.141 0.000 1.122 102 F CA 1.826 59.891 58.000 0.107 0.000 1.201 102 F CB -0.659 38.387 39.000 0.077 0.000 0.978 102 F HN 0.100 nan 8.300 nan 0.000 0.472 103 G N -0.440 108.387 108.800 0.044 0.000 2.440 103 G HA2 -0.260 3.689 3.960 -0.019 0.000 0.218 103 G HA3 -0.260 3.689 3.960 -0.019 0.000 0.218 103 G C 1.545 176.453 174.900 0.014 0.000 1.154 103 G CA 0.990 46.082 45.100 -0.014 0.000 0.767 103 G HN 0.487 nan 8.290 nan 0.000 0.552 104 E N -0.212 120.008 120.200 0.033 0.000 2.047 104 E HA -0.073 4.266 4.350 -0.019 0.000 0.191 104 E C 2.770 179.370 176.600 0.000 0.000 0.987 104 E CA 0.996 57.409 56.400 0.022 0.000 0.799 104 E CB -0.135 29.584 29.700 0.030 0.000 0.752 104 E HN 0.301 nan 8.360 nan 0.000 0.449 105 V N 1.094 121.009 119.914 0.001 0.000 2.358 105 V HA -0.233 3.876 4.120 -0.019 0.000 0.246 105 V C 2.016 178.085 176.094 -0.043 0.000 1.047 105 V CA 1.640 63.935 62.300 -0.008 0.000 1.035 105 V CB -0.497 31.340 31.823 0.024 0.000 0.658 105 V HN 0.236 nan 8.190 nan 0.000 0.452 106 F N 1.244 121.057 119.950 -0.229 0.000 2.095 106 F HA -0.078 4.437 4.527 -0.020 0.000 0.298 106 F C 1.742 177.474 175.800 -0.113 0.000 1.104 106 F CA 1.264 59.118 58.000 -0.244 0.000 1.232 106 F CB -0.180 38.527 39.000 -0.488 0.000 0.987 106 F HN -0.017 nan 8.300 nan 0.000 0.475 110 S N 0.489 115.959 115.700 -0.384 0.000 2.383 110 S HA -0.087 4.371 4.470 -0.019 0.000 0.227 110 S C 1.577 176.109 174.600 -0.114 0.000 1.026 110 S CA 1.592 59.582 58.200 -0.350 0.000 0.981 110 S CB -0.172 62.670 63.200 -0.596 0.000 0.818 110 S HN 0.367 nan 8.310 nan 0.000 0.472 111 F N 3.266 123.107 119.950 -0.182 0.000 2.134 111 F HA -0.152 4.363 4.527 -0.019 0.000 0.299 111 F C 2.363 178.111 175.800 -0.087 0.000 1.097 111 F CA 1.540 59.475 58.000 -0.108 0.000 1.264 111 F CB -0.782 38.167 39.000 -0.084 0.000 1.001 111 F HN 0.088 nan 8.300 nan 0.000 0.479 112 E N -0.294 119.809 120.200 -0.163 0.000 2.110 112 E HA -0.267 4.072 4.350 -0.019 0.000 0.193 112 E C 2.141 178.619 176.600 -0.204 0.000 0.988 112 E CA 1.346 57.614 56.400 -0.220 0.000 0.804 112 E CB -0.586 29.052 29.700 -0.103 0.000 0.745 112 E HN 0.732 nan 8.360 nan 0.000 0.458 113 E N -0.145 119.962 120.200 -0.156 0.000 2.051 113 E HA -0.051 4.287 4.350 -0.019 0.000 0.189 113 E C 2.045 178.574 176.600 -0.117 0.000 0.979 113 E CA 1.390 57.717 56.400 -0.121 0.000 0.803 113 E CB 0.074 29.712 29.700 -0.103 0.000 0.761 113 E HN 0.595 nan 8.360 nan 0.000 0.451 114 I N -4.064 116.435 120.570 -0.119 0.000 4.240 114 I HA 0.471 4.629 4.170 -0.019 0.000 0.331 114 I C 0.856 176.918 176.117 -0.092 0.000 1.381 114 I CA 0.066 61.317 61.300 -0.082 0.000 1.136 114 I CB 0.976 38.953 38.000 -0.038 0.000 1.137 114 I HN 0.214 nan 8.210 nan 0.000 0.411 115 G N 2.597 111.285 108.800 -0.186 0.000 2.525 115 G HA2 -0.373 3.575 3.960 -0.019 0.000 0.248 115 G HA3 -0.373 3.575 3.960 -0.019 0.000 0.248 115 G C 0.706 175.671 174.900 0.109 0.000 1.238 115 G CA 0.724 45.691 45.100 -0.220 0.000 0.926 115 G HN 0.592 nan 8.290 nan 0.000 0.574 116 T N -1.970 112.687 114.554 0.172 0.000 3.007 116 T HA 0.062 4.401 4.350 -0.019 0.000 0.270 116 T C 2.346 177.126 174.700 0.133 0.000 1.107 116 T CA 2.212 64.456 62.100 0.240 0.000 1.118 116 T CB -0.315 68.655 68.868 0.171 0.000 0.889 116 T HN 0.988 nan 8.240 nan 0.000 0.506 117 S N 1.430 117.182 115.700 0.086 0.000 2.440 117 S HA -0.124 4.334 4.470 -0.019 0.000 0.240 117 S C 2.121 176.766 174.600 0.074 0.000 1.014 117 S CA 1.427 59.664 58.200 0.063 0.000 0.980 117 S CB -0.987 62.236 63.200 0.038 0.000 0.775 117 S HN 0.696 nan 8.310 nan 0.000 0.499 118 T N 2.451 117.063 114.554 0.096 0.000 2.760 118 T HA -0.122 4.217 4.350 -0.019 0.000 0.269 118 T C 1.472 176.222 174.700 0.083 0.000 1.047 118 T CA 1.009 63.164 62.100 0.093 0.000 1.139 118 T CB -0.404 68.534 68.868 0.117 0.000 0.855 118 T HN 0.205 nan 8.240 nan 0.000 0.471 119 L N 0.981 122.245 121.223 0.068 0.000 2.353 119 L HA -0.027 4.302 4.340 -0.019 0.000 0.220 119 L C 2.392 179.292 176.870 0.050 0.000 1.133 119 L CA 1.355 56.221 54.840 0.045 0.000 0.798 119 L CB -0.533 41.544 42.059 0.029 0.000 0.922 119 L HN 0.179 nan 8.230 nan 0.000 0.445 120 Q N -1.338 118.498 119.800 0.059 0.000 2.444 120 Q HA 0.186 4.515 4.340 -0.019 0.000 0.206 120 Q C 0.284 176.320 176.000 0.061 0.000 0.948 120 Q CA 0.177 56.011 55.803 0.052 0.000 0.946 120 Q CB 0.322 29.088 28.738 0.047 0.000 1.027 120 Q HN 0.356 nan 8.270 nan 0.000 0.513 121 S N -0.199 115.550 115.700 0.083 0.000 2.599 121 S HA 0.553 5.011 4.470 -0.019 0.000 0.294 121 S C -0.055 174.602 174.600 0.095 0.000 1.094 121 S CA -0.734 57.523 58.200 0.094 0.000 0.931 121 S CB 1.623 64.908 63.200 0.142 0.000 1.093 121 S HN 0.093 nan 8.310 nan 0.000 0.488 122 R N 0.991 121.536 120.500 0.076 0.000 2.881 122 R HA 0.395 4.724 4.340 -0.019 0.000 0.331 122 R C -0.176 176.168 176.300 0.074 0.000 1.207 122 R CA -0.362 55.781 56.100 0.071 0.000 1.265 122 R CB 0.753 31.084 30.300 0.053 0.000 1.351 122 R HN 0.660 nan 8.270 nan 0.000 0.613 123 A N 0.825 123.679 122.820 0.056 0.000 2.561 123 A HA 0.251 4.559 4.320 -0.019 0.000 0.234 123 A C 0.132 177.809 177.584 0.154 0.000 1.055 123 A CA 0.329 52.381 52.037 0.025 0.000 0.756 123 A CB 0.576 19.424 19.000 -0.252 0.000 0.986 123 A HN 0.274 nan 8.150 nan 0.000 0.505 124 V N 1.143 121.227 119.914 0.283 0.000 3.147 124 V HA 0.770 4.878 4.120 -0.019 0.000 0.299 124 V C -0.401 175.891 176.094 0.330 0.000 1.302 124 V CA 0.223 62.721 62.300 0.330 0.000 1.015 124 V CB 2.095 34.079 31.823 0.268 0.000 1.086 124 V HN 2.005 nan 8.190 nan 0.000 0.437 125 A N 2.982 125.935 122.820 0.221 0.000 2.515 125 A HA 1.078 5.386 4.320 -0.019 0.000 0.296 125 A C -0.214 177.111 177.584 -0.431 0.000 1.094 125 A CA -0.037 51.927 52.037 -0.122 0.000 0.718 125 A CB 2.014 20.858 19.000 -0.259 0.000 1.307 125 A HN 2.105 nan 8.150 nan 0.000 0.408 126 G N -1.212 107.010 108.800 -0.964 0.000 2.645 126 G HA2 0.621 4.569 3.960 -0.019 0.000 0.292 126 G HA3 0.621 4.569 3.960 -0.019 0.000 0.292 126 G C -1.865 172.550 174.900 -0.808 0.000 1.415 126 G CA -0.334 43.925 45.100 -1.402 0.000 0.785 126 G HN 1.246 nan 8.290 nan 0.000 0.483 127 V N -0.293 119.324 119.914 -0.494 0.000 2.735 127 V HA 0.858 4.966 4.120 -0.019 0.000 0.310 127 V C -0.057 175.988 176.094 -0.082 0.000 1.061 127 V CA -0.410 61.760 62.300 -0.217 0.000 0.913 127 V CB 1.573 33.340 31.823 -0.092 0.000 1.005 127 V HN 1.586 nan 8.190 nan 0.000 0.428 128 A N 3.031 125.847 122.820 -0.007 0.000 2.402 128 A HA 0.708 5.016 4.320 -0.019 0.000 0.291 128 A C 0.140 177.750 177.584 0.044 0.000 1.051 128 A CA -0.463 51.613 52.037 0.065 0.000 0.716 128 A CB 0.737 19.821 19.000 0.140 0.000 1.223 128 A HN 1.314 nan 8.150 nan 0.000 0.425 129 N N 1.671 120.394 118.700 0.039 0.000 2.727 129 N HA -0.207 4.522 4.740 -0.019 0.000 0.249 129 N C 0.182 175.706 175.510 0.023 0.000 1.048 129 N CA 1.596 54.665 53.050 0.032 0.000 0.714 129 N CB -1.408 37.103 38.487 0.041 0.000 0.959 129 N HN 0.889 nan 8.380 nan 0.000 0.544 130 K N -2.971 117.438 120.400 0.015 0.000 3.209 130 K HA -0.208 4.100 4.320 -0.019 0.000 0.289 130 K C -0.780 175.818 176.600 -0.003 0.000 1.191 130 K CA 1.462 57.758 56.287 0.014 0.000 0.851 130 K CB -2.305 30.209 32.500 0.023 0.000 1.242 130 K HN 0.525 nan 8.250 nan 0.000 0.480 131 T N 1.518 116.062 114.554 -0.016 0.000 2.756 131 T HA 0.399 4.738 4.350 -0.019 0.000 0.290 131 T C -0.309 174.327 174.700 -0.106 0.000 0.985 131 T CA -0.783 61.293 62.100 -0.040 0.000 0.955 131 T CB 1.293 70.168 68.868 0.010 0.000 0.930 131 T HN 0.174 nan 8.240 nan 0.000 0.451 132 L N 5.221 126.324 121.223 -0.200 0.000 2.319 132 L HA 0.554 4.882 4.340 -0.019 0.000 0.280 132 L C -0.910 175.793 176.870 -0.278 0.000 1.099 132 L CA -0.081 54.553 54.840 -0.343 0.000 0.828 132 L CB 0.020 41.703 42.059 -0.625 0.000 1.150 132 L HN 0.589 nan 8.230 nan 0.000 0.442 133 I N 6.522 126.922 120.570 -0.283 0.000 2.389 133 I HA 0.358 4.517 4.170 -0.019 0.000 0.288 133 I C -0.926 175.039 176.117 -0.252 0.000 0.999 133 I CA -0.317 60.885 61.300 -0.162 0.000 1.129 133 I CB 1.372 39.394 38.000 0.036 0.000 1.288 133 I HN 0.460 nan 8.210 nan 0.000 0.444 134 L N 6.552 127.627 121.223 -0.247 0.000 2.343 134 L HA 0.805 5.134 4.340 -0.019 0.000 0.278 134 L C 0.023 176.799 176.870 -0.156 0.000 0.996 134 L CA -0.265 54.322 54.840 -0.421 0.000 0.831 134 L CB 1.617 43.306 42.059 -0.616 0.000 1.232 134 L HN 0.686 nan 8.230 nan 0.000 0.413 138 G N -0.033 108.788 108.800 0.036 0.000 2.484 138 G HA2 0.094 4.043 3.960 -0.019 0.000 0.218 138 G HA3 0.094 4.043 3.960 -0.019 0.000 0.218 138 G C 0.577 175.495 174.900 0.030 0.000 1.130 138 G CA 0.858 45.976 45.100 0.030 0.000 0.784 138 G HN 0.768 nan 8.290 nan 0.000 0.543 139 S N -0.100 115.624 115.700 0.040 0.000 2.562 139 S HA 0.211 4.670 4.470 -0.019 0.000 0.281 139 S C 1.462 176.070 174.600 0.013 0.000 1.333 139 S CA 0.583 58.800 58.200 0.028 0.000 1.052 139 S CB 1.329 64.552 63.200 0.037 0.000 0.884 139 S HN 0.076 nan 8.310 nan 0.000 0.506 140 T N 3.276 117.817 114.554 -0.021 0.000 2.821 140 T HA -0.089 4.250 4.350 -0.019 0.000 0.267 140 T C 1.714 176.324 174.700 -0.150 0.000 1.046 140 T CA 1.502 63.548 62.100 -0.090 0.000 1.139 140 T CB -0.337 68.475 68.868 -0.093 0.000 0.871 140 T HN 0.800 nan 8.240 nan 0.000 0.454 141 K N 1.315 121.668 120.400 -0.078 0.000 2.032 141 K HA -0.117 4.191 4.320 -0.019 0.000 0.209 141 K C 2.504 179.112 176.600 0.013 0.000 1.048 141 K CA 1.424 57.678 56.287 -0.055 0.000 0.927 141 K CB -0.365 32.123 32.500 -0.020 0.000 0.712 141 K HN 0.288 nan 8.250 nan 0.000 0.441 142 A N 0.811 123.683 122.820 0.087 0.000 1.902 142 A HA -0.175 4.133 4.320 -0.019 0.000 0.217 142 A C 2.455 180.185 177.584 0.244 0.000 1.181 142 A CA 1.697 53.889 52.037 0.257 0.000 0.623 142 A CB -1.021 18.167 19.000 0.314 0.000 0.818 142 A HN 0.598 nan 8.150 nan 0.000 0.443 143 C N -1.218 118.151 119.300 0.115 0.000 2.425 143 C HA -0.071 4.377 4.460 -0.019 0.000 0.277 143 C C 2.789 177.906 174.990 0.212 0.000 1.280 143 C CA 1.202 60.319 59.018 0.166 0.000 1.744 143 C CB -1.342 26.491 27.740 0.154 0.000 1.989 143 C HN 0.715 nan 8.230 nan 0.000 0.491 144 R N 0.631 121.071 120.500 -0.100 0.000 2.081 144 R HA -0.139 4.190 4.340 -0.019 0.000 0.235 144 R C 2.092 178.522 176.300 0.215 0.000 1.131 144 R CA 2.002 58.078 56.100 -0.038 0.000 0.960 144 R CB -0.514 29.603 30.300 -0.304 0.000 0.856 144 R HN 0.475 nan 8.270 nan 0.000 0.436 145 T N 0.571 115.231 114.554 0.177 0.000 2.708 145 T HA -0.121 4.217 4.350 -0.019 0.000 0.266 145 T C 1.768 176.639 174.700 0.285 0.000 1.037 145 T CA 1.428 63.641 62.100 0.188 0.000 1.146 145 T CB -0.289 68.656 68.868 0.128 0.000 0.865 145 T HN 0.474 nan 8.240 nan 0.000 0.435 146 A N 1.188 124.256 122.820 0.413 0.000 1.877 146 A HA -0.095 4.213 4.320 -0.019 0.000 0.216 146 A C 2.186 180.004 177.584 0.390 0.000 1.186 146 A CA 1.291 53.586 52.037 0.431 0.000 0.620 146 A CB -1.055 18.181 19.000 0.394 0.000 0.822 146 A HN 0.742 nan 8.150 nan 0.000 0.443 147 W N 0.908 122.371 121.300 0.272 0.000 2.354 147 W HA -0.160 4.487 4.660 -0.021 0.000 0.315 147 W C 1.854 178.497 176.519 0.206 0.000 1.206 147 W CA 1.997 59.488 57.345 0.243 0.000 1.290 147 W CB -0.289 29.360 29.460 0.314 0.000 1.152 147 W HN 0.538 nan 8.180 nan 0.000 0.489 148 E N -0.200 120.168 120.200 0.279 0.000 2.072 148 E HA -0.197 4.141 4.350 -0.019 0.000 0.191 148 E C 1.706 178.319 176.600 0.022 0.000 0.985 148 E CA 1.199 57.679 56.400 0.133 0.000 0.801 148 E CB -0.306 29.527 29.700 0.221 0.000 0.750 148 E HN 0.325 nan 8.360 nan 0.000 0.452 149 N N -0.409 118.331 118.700 0.068 0.000 2.282 149 N HA 0.122 4.851 4.740 -0.019 0.000 0.185 149 N C 1.476 177.015 175.510 0.048 0.000 1.099 149 N CA 0.544 53.624 53.050 0.050 0.000 0.878 149 N CB 0.996 39.521 38.487 0.063 0.000 0.993 149 N HN 0.190 nan 8.380 nan 0.000 0.481 150 I N -0.604 120.007 120.570 0.068 0.000 3.746 150 I HA 0.128 4.287 4.170 -0.019 0.000 0.262 150 I C 1.641 177.796 176.117 0.062 0.000 1.153 150 I CA 0.055 61.427 61.300 0.120 0.000 1.395 150 I CB 0.235 38.390 38.000 0.259 0.000 1.589 150 I HN -0.172 nan 8.210 nan 0.000 0.441 151 I N 1.613 122.176 120.570 -0.011 0.000 2.235 151 I HA -0.107 4.052 4.170 -0.019 0.000 0.241 151 I C 2.846 178.689 176.117 -0.456 0.000 1.085 151 I CA 1.336 62.542 61.300 -0.157 0.000 1.378 151 I CB -0.375 37.566 38.000 -0.098 0.000 1.076 151 I HN 0.165 nan 8.210 nan 0.000 0.415 152 A N 1.569 123.858 122.820 -0.885 0.000 1.883 152 A HA -0.126 4.183 4.320 -0.019 0.000 0.217 152 A C 0.056 177.478 177.584 -0.271 0.000 1.186 152 A CA 1.877 53.409 52.037 -0.843 0.000 0.624 152 A CB -2.020 16.389 19.000 -0.986 0.000 0.822 152 A HN 0.268 nan 8.150 nan 0.000 0.444 153 P HA -0.153 nan 4.420 nan 0.000 0.215 153 P C 1.357 178.651 177.300 -0.011 0.000 1.153 153 P CA 1.124 64.192 63.100 -0.054 0.000 0.853 153 P CB -0.093 31.584 31.700 -0.038 0.000 0.788 154 Q N -1.028 118.778 119.800 0.010 0.000 2.369 154 Q HA 0.057 4.386 4.340 -0.019 0.000 0.206 154 Q C 1.827 177.934 176.000 0.179 0.000 0.963 154 Q CA 0.798 56.667 55.803 0.109 0.000 0.894 154 Q CB -0.338 28.546 28.738 0.243 0.000 0.965 154 Q HN 0.391 nan 8.270 nan 0.000 0.475 155 L N 0.133 121.390 121.223 0.057 0.000 2.592 155 L HA 0.126 4.455 4.340 -0.019 0.000 0.227 155 L C 0.583 177.508 176.870 0.091 0.000 1.127 155 L CA -0.056 54.807 54.840 0.038 0.000 0.884 155 L CB 0.254 42.221 42.059 -0.154 0.000 1.065 155 L HN -0.071 nan 8.230 nan 0.000 0.457 156 D N 0.751 121.198 120.400 0.079 0.000 2.359 156 D HA 0.228 4.857 4.640 -0.019 0.000 0.230 156 D C 0.963 177.247 176.300 -0.026 0.000 1.118 156 D CA -0.005 54.028 54.000 0.054 0.000 0.844 156 D CB 2.108 42.984 40.800 0.126 0.000 1.059 156 D HN 0.063 nan 8.370 nan 0.000 0.493 157 A N 4.711 127.443 122.820 -0.145 0.000 2.131 157 A HA -0.188 4.121 4.320 -0.019 0.000 0.220 157 A C 1.899 179.455 177.584 -0.047 0.000 1.158 157 A CA 1.133 53.103 52.037 -0.111 0.000 0.665 157 A CB -0.125 18.705 19.000 -0.283 0.000 0.795 157 A HN 0.621 nan 8.150 nan 0.000 0.460 158 R N -0.752 119.733 120.500 -0.024 0.000 2.275 158 R HA 0.039 4.368 4.340 -0.019 0.000 0.199 158 R C -0.054 176.246 176.300 0.001 0.000 0.989 158 R CA 0.433 56.533 56.100 -0.000 0.000 1.016 158 R CB -0.170 30.146 30.300 0.027 0.000 0.918 158 R HN 0.302 nan 8.270 nan 0.000 0.473 159 T N 1.771 116.324 114.554 -0.001 0.000 2.799 159 T HA 0.092 4.430 4.350 -0.019 0.000 0.296 159 T C 0.071 174.759 174.700 -0.019 0.000 0.947 159 T CA 0.169 62.265 62.100 -0.006 0.000 1.141 159 T CB 0.839 69.703 68.868 -0.007 0.000 0.891 159 T HN 0.137 nan 8.240 nan 0.000 0.533 160 R N 3.717 124.208 120.500 -0.016 0.000 2.598 160 R HA 0.371 4.699 4.340 -0.019 0.000 0.279 160 R C -1.063 175.223 176.300 -0.023 0.000 0.984 160 R CA -1.836 54.252 56.100 -0.020 0.000 0.999 160 R CB 0.712 31.004 30.300 -0.013 0.000 1.114 160 R HN 0.391 nan 8.270 nan 0.000 0.493 161 P HA 0.042 nan 4.420 nan 0.000 0.227 161 P C -0.215 177.060 177.300 -0.043 0.000 1.161 161 P CA 0.323 63.405 63.100 -0.030 0.000 0.788 161 P CB 0.165 31.849 31.700 -0.026 0.000 0.822 162 C N -0.894 118.369 119.300 -0.061 0.000 3.311 162 C HA 0.791 5.239 4.460 -0.019 0.000 0.325 162 C C -1.034 173.880 174.990 -0.126 0.000 1.352 162 C CA -0.908 58.055 59.018 -0.092 0.000 1.308 162 C CB 1.218 28.900 27.740 -0.097 0.000 1.619 162 C HN 0.409 nan 8.230 nan 0.000 0.469 163 N N -1.570 117.029 118.700 -0.167 0.000 3.344 163 N HA 0.578 5.306 4.740 -0.019 0.000 0.296 163 N C -0.418 174.929 175.510 -0.272 0.000 1.571 163 N CA -0.865 52.069 53.050 -0.193 0.000 0.844 163 N CB 0.225 38.675 38.487 -0.061 0.000 1.718 163 N HN 0.357 nan 8.380 nan 0.000 0.589 164 F N -1.123 118.787 119.950 -0.068 0.000 2.558 164 F HA 0.114 4.629 4.527 -0.020 0.000 0.298 164 F C 2.228 177.963 175.800 -0.109 0.000 1.119 164 F CA 0.674 58.627 58.000 -0.078 0.000 1.451 164 F CB -0.490 38.483 39.000 -0.044 0.000 1.091 164 F HN 0.677 nan 8.300 nan 0.000 0.563 165 H N 1.196 120.254 119.070 -0.020 0.000 2.265 165 H HA -0.127 4.419 4.556 -0.016 0.000 0.295 165 H C -0.797 174.467 175.328 -0.107 0.000 1.084 165 H CA 1.994 58.009 56.048 -0.055 0.000 1.261 165 H CB -1.558 28.153 29.762 -0.086 0.000 1.360 165 H HN -0.008 nan 8.280 nan 0.000 0.487 166 P HA -0.130 nan 4.420 nan 0.000 0.218 166 P C 0.399 177.543 177.300 -0.260 0.000 1.146 166 P CA 1.923 64.744 63.100 -0.465 0.000 0.813 166 P CB -0.127 31.289 31.700 -0.473 0.000 0.778 167 H N -2.979 116.041 119.070 -0.084 0.000 2.652 167 H HA 0.236 4.781 4.556 -0.018 0.000 0.274 167 H C 0.664 175.992 175.328 0.000 0.000 1.021 167 H CA -0.750 55.283 56.048 -0.025 0.000 1.187 167 H CB 0.053 29.830 29.762 0.025 0.000 1.505 167 H HN 0.067 nan 8.280 nan 0.000 0.530 168 L N 1.682 122.949 121.223 0.073 0.000 2.436 168 L HA 0.077 4.405 4.340 -0.019 0.000 0.265 168 L C 0.754 177.634 176.870 0.017 0.000 1.168 168 L CA -0.421 54.447 54.840 0.046 0.000 0.815 168 L CB 0.674 42.758 42.059 0.041 0.000 1.109 168 L HN 0.177 nan 8.230 nan 0.000 0.462 169 K N 2.791 123.201 120.400 0.015 0.000 2.473 169 K HA -0.036 4.273 4.320 -0.019 0.000 0.277 169 K C -0.477 176.131 176.600 0.013 0.000 1.052 169 K CA 0.247 56.542 56.287 0.014 0.000 1.114 169 K CB 0.316 32.824 32.500 0.014 0.000 0.869 169 K HN 0.426 nan 8.250 nan 0.000 0.481 170 K N 2.651 123.057 120.400 0.010 0.000 2.249 170 K HA 0.123 4.431 4.320 -0.019 0.000 0.280 170 K C 0.535 177.147 176.600 0.019 0.000 1.033 170 K CA -0.419 55.874 56.287 0.011 0.000 0.946 170 K CB 1.109 33.611 32.500 0.004 0.000 1.005 170 K HN 0.758 nan 8.250 nan 0.000 0.469 171 G N 1.369 110.184 108.800 0.025 0.000 2.614 171 G HA2 0.076 4.025 3.960 -0.019 0.000 0.239 171 G HA3 0.076 4.025 3.960 -0.019 0.000 0.239 171 G C -0.342 174.569 174.900 0.019 0.000 1.240 171 G CA -0.418 44.696 45.100 0.023 0.000 0.842 171 G HN 0.507 nan 8.290 nan 0.000 0.584 172 S N 0.000 115.710 115.700 0.017 0.000 2.498 172 S HA 0.000 4.459 4.470 -0.019 0.000 0.327 172 S CA 0.000 58.209 58.200 0.015 0.000 1.107 172 S CB 0.000 63.209 63.200 0.015 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517