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 1kda_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY DPNNTHEQHL RKSEAQAKKE KLNIWSE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.680 176.600 0.134 0.000 0.988 6 K CA 0.000 56.335 56.287 0.080 0.000 0.838 6 K CB 0.000 32.541 32.500 0.069 0.000 1.064 7 L N 2.089 123.388 121.223 0.127 0.000 2.421 7 L HA 0.598 4.922 4.340 -0.026 0.000 0.263 7 L C -0.082 176.906 176.870 0.196 0.000 1.122 7 L CA -0.624 54.307 54.840 0.153 0.000 0.804 7 L CB 0.737 42.873 42.059 0.128 0.000 1.150 7 L HN 0.832 nan 8.230 nan 0.000 0.457 8 H N -1.221 117.919 119.070 0.117 0.000 2.894 8 H HA 0.494 5.035 4.556 -0.026 0.000 0.367 8 H C -1.498 173.886 175.328 0.094 0.000 1.144 8 H CA -1.175 54.922 56.048 0.081 0.000 1.180 8 H CB 1.119 30.927 29.762 0.077 0.000 1.758 8 H HN 0.312 nan 8.280 nan 0.000 0.541 9 K N 1.968 122.402 120.400 0.057 0.000 2.174 9 K HA 0.316 4.620 4.320 -0.026 0.000 0.275 9 K C -0.585 176.081 176.600 0.111 0.000 1.015 9 K CA -0.560 55.724 56.287 -0.003 0.000 0.933 9 K CB 1.132 33.558 32.500 -0.124 0.000 1.025 9 K HN 0.642 nan 8.250 nan 0.000 0.463 10 E N 2.461 122.724 120.200 0.105 0.000 2.317 10 E HA 0.292 4.626 4.350 -0.026 0.000 0.270 10 E C -2.542 174.147 176.600 0.149 0.000 0.885 10 E CA -2.281 54.239 56.400 0.200 0.000 0.760 10 E CB 2.078 31.997 29.700 0.365 0.000 1.227 10 E HN 0.359 nan 8.360 nan 0.000 0.434 11 P HA 0.249 nan 4.420 nan 0.000 0.274 11 P C -1.264 176.124 177.300 0.148 0.000 1.231 11 P CA -0.121 63.040 63.100 0.102 0.000 0.790 11 P CB 1.197 32.942 31.700 0.074 0.000 0.951 12 A N 1.658 124.534 122.820 0.094 0.000 2.602 12 A HA 0.736 5.041 4.320 -0.026 0.000 0.290 12 A C -1.016 176.601 177.584 0.056 0.000 1.114 12 A CA -0.455 51.649 52.037 0.111 0.000 0.683 12 A CB 1.133 20.155 19.000 0.038 0.000 1.281 12 A HN 0.410 nan 8.150 nan 0.000 0.416 13 T N 1.323 115.918 114.554 0.067 0.000 2.812 13 T HA 0.480 4.814 4.350 -0.026 0.000 0.282 13 T C -0.478 174.246 174.700 0.042 0.000 0.990 13 T CA -0.331 61.796 62.100 0.045 0.000 0.960 13 T CB 1.086 69.984 68.868 0.048 0.000 0.948 13 T HN 0.794 nan 8.240 nan 0.000 0.438 14 L N 4.406 125.642 121.223 0.021 0.000 2.499 14 L HA 0.300 4.625 4.340 -0.026 0.000 0.273 14 L C 0.455 177.344 176.870 0.033 0.000 1.195 14 L CA 0.673 55.525 54.840 0.020 0.000 0.882 14 L CB -0.156 41.906 42.059 0.004 0.000 1.133 14 L HN 0.762 nan 8.230 nan 0.000 0.483 15 I N 2.739 123.335 120.570 0.045 0.000 3.132 15 I HA 0.197 4.351 4.170 -0.026 0.000 0.255 15 I C 0.328 176.466 176.117 0.035 0.000 1.118 15 I CA -0.042 61.285 61.300 0.045 0.000 1.463 15 I CB 0.169 38.206 38.000 0.062 0.000 1.356 15 I HN 0.599 nan 8.210 nan 0.000 0.463 16 K N 1.068 121.491 120.400 0.037 0.000 2.570 16 K HA 0.533 4.837 4.320 -0.026 0.000 0.256 16 K C -1.608 175.009 176.600 0.029 0.000 0.939 16 K CA -0.548 55.756 56.287 0.028 0.000 0.833 16 K CB 1.929 34.446 32.500 0.028 0.000 1.318 16 K HN 0.047 nan 8.250 nan 0.000 0.433 17 A N 4.804 127.636 122.820 0.019 0.000 2.362 17 A HA 0.405 4.710 4.320 -0.026 0.000 0.276 17 A C 0.550 178.147 177.584 0.021 0.000 1.153 17 A CA -0.406 51.643 52.037 0.019 0.000 0.813 17 A CB -0.040 18.966 19.000 0.010 0.000 1.081 17 A HN 0.792 nan 8.150 nan 0.000 0.507 18 I N 0.343 120.927 120.570 0.025 0.000 2.947 18 I HA 0.158 4.312 4.170 -0.026 0.000 0.263 18 I C 0.455 176.582 176.117 0.018 0.000 1.130 18 I CA 0.517 61.829 61.300 0.020 0.000 1.448 18 I CB 0.307 38.319 38.000 0.021 0.000 1.222 18 I HN 0.601 nan 8.210 nan 0.000 0.453 19 D N -1.231 119.182 120.400 0.021 0.000 2.759 19 D HA 0.283 4.907 4.640 -0.026 0.000 0.321 19 D C 0.630 176.947 176.300 0.028 0.000 1.267 19 D CA 0.037 54.050 54.000 0.021 0.000 0.933 19 D CB 1.343 42.153 40.800 0.016 0.000 1.431 19 D HN -0.019 nan 8.370 nan 0.000 0.504 20 G N -0.273 108.544 108.800 0.029 0.000 2.432 20 G HA2 -0.172 3.772 3.960 -0.026 0.000 0.219 20 G HA3 -0.172 3.772 3.960 -0.026 0.000 0.219 20 G C 0.700 175.619 174.900 0.032 0.000 1.135 20 G CA 1.419 46.542 45.100 0.038 0.000 0.767 20 G HN 0.549 nan 8.290 nan 0.000 0.550 21 D N -1.139 119.274 120.400 0.021 0.000 2.440 21 D HA 0.147 4.771 4.640 -0.026 0.000 0.216 21 D C 0.151 176.466 176.300 0.025 0.000 1.150 21 D CA -0.072 53.939 54.000 0.019 0.000 0.832 21 D CB 0.092 40.900 40.800 0.013 0.000 0.992 21 D HN 0.026 nan 8.370 nan 0.000 0.502 22 T N 0.178 114.750 114.554 0.029 0.000 2.971 22 T HA 0.559 4.893 4.350 -0.026 0.000 0.304 22 T C -0.677 174.051 174.700 0.047 0.000 1.038 22 T CA -0.732 61.392 62.100 0.040 0.000 1.007 22 T CB 2.252 71.135 68.868 0.024 0.000 1.055 22 T HN 0.135 nan 8.240 nan 0.000 0.451 23 V N 0.244 120.203 119.914 0.075 0.000 2.971 23 V HA 0.766 4.870 4.120 -0.026 0.000 0.309 23 V C -0.915 175.252 176.094 0.123 0.000 1.130 23 V CA -1.212 61.130 62.300 0.071 0.000 0.964 23 V CB 2.206 34.051 31.823 0.037 0.000 1.029 23 V HN 0.796 nan 8.190 nan 0.000 0.427 24 K N 2.823 123.285 120.400 0.102 0.000 2.185 24 K HA 0.809 5.113 4.320 -0.026 0.000 0.269 24 K C -1.366 175.322 176.600 0.146 0.000 0.987 24 K CA -0.624 55.744 56.287 0.134 0.000 0.865 24 K CB 1.280 33.832 32.500 0.087 0.000 1.090 24 K HN 0.817 nan 8.250 nan 0.000 0.450 25 L N 3.116 124.480 121.223 0.235 0.000 2.350 25 L HA 0.521 4.845 4.340 -0.026 0.000 0.260 25 L C -0.702 176.315 176.870 0.244 0.000 1.015 25 L CA -1.380 53.578 54.840 0.196 0.000 0.821 25 L CB 1.866 43.997 42.059 0.120 0.000 1.370 25 L HN 0.581 nan 8.230 nan 0.000 0.416 26 M N 2.395 122.108 119.600 0.188 0.000 2.063 26 M HA 0.326 4.790 4.480 -0.026 0.000 0.348 26 M C -1.574 174.883 176.300 0.261 0.000 1.180 26 M CA -0.180 55.232 55.300 0.186 0.000 1.059 26 M CB 0.250 32.916 32.600 0.110 0.000 1.544 26 M HN 0.349 nan 8.290 nan 0.000 0.447 27 Y N 5.024 125.430 120.300 0.178 0.000 2.326 27 Y HA 0.425 4.959 4.550 -0.026 0.000 0.331 27 Y C -0.244 175.754 175.900 0.164 0.000 0.962 27 Y CA -0.819 57.403 58.100 0.203 0.000 1.167 27 Y CB 0.963 39.654 38.460 0.385 0.000 1.148 27 Y HN 0.817 nan 8.280 nan 0.000 0.463 28 K N 4.832 125.016 120.400 -0.360 0.000 3.148 28 K HA -0.229 4.075 4.320 -0.026 0.000 0.267 28 K C 0.916 177.449 176.600 -0.111 0.000 0.996 28 K CA 0.906 57.005 56.287 -0.313 0.000 0.737 28 K CB -1.703 30.496 32.500 -0.503 0.000 1.308 28 K HN 1.375 nan 8.250 nan 0.000 0.470 29 G N -0.120 108.659 108.800 -0.035 0.000 2.189 29 G HA2 -0.389 3.555 3.960 -0.026 0.000 0.267 29 G HA3 -0.389 3.555 3.960 -0.026 0.000 0.267 29 G C -0.061 174.857 174.900 0.031 0.000 0.975 29 G CA 0.970 46.072 45.100 0.003 0.000 0.644 29 G HN 0.493 nan 8.290 nan 0.000 0.537 30 Q N 1.243 121.076 119.800 0.055 0.000 2.322 30 Q HA 0.623 4.948 4.340 -0.026 0.000 0.265 30 Q C -2.547 173.533 176.000 0.134 0.000 0.985 30 Q CA -2.576 53.277 55.803 0.083 0.000 0.849 30 Q CB 2.382 31.170 28.738 0.082 0.000 1.274 30 Q HN 0.242 nan 8.270 nan 0.000 0.449 31 P HA 0.209 nan 4.420 nan 0.000 0.280 31 P C -1.037 176.334 177.300 0.119 0.000 1.244 31 P CA -0.105 63.067 63.100 0.120 0.000 0.784 31 P CB 0.578 32.326 31.700 0.080 0.000 0.913 32 M N -0.043 119.647 119.600 0.151 0.000 2.534 32 M HA 0.466 4.930 4.480 -0.026 0.000 0.280 32 M C -1.319 175.023 176.300 0.069 0.000 1.217 32 M CA -0.628 54.713 55.300 0.069 0.000 0.893 32 M CB 1.797 34.397 32.600 -0.000 0.000 1.730 32 M HN -0.097 nan 8.290 nan 0.000 0.483 33 T N 2.213 116.747 114.554 -0.033 0.000 2.806 33 T HA 0.619 4.953 4.350 -0.026 0.000 0.290 33 T C -1.263 173.358 174.700 -0.131 0.000 0.966 33 T CA 0.082 62.182 62.100 0.000 0.000 1.060 33 T CB 0.101 68.967 68.868 -0.003 0.000 0.927 33 T HN 0.399 nan 8.240 nan 0.000 0.485 34 F N 2.266 122.208 119.950 -0.013 0.000 2.458 34 F HA 0.586 5.096 4.527 -0.027 0.000 0.336 34 F C 0.442 176.215 175.800 -0.044 0.000 1.114 34 F CA -1.162 56.810 58.000 -0.047 0.000 0.987 34 F CB 1.593 40.532 39.000 -0.102 0.000 1.130 34 F HN 0.275 nan 8.300 nan 0.000 0.458 35 R N 3.789 124.355 120.500 0.110 0.000 2.294 35 R HA 0.504 4.828 4.340 -0.026 0.000 0.319 35 R C -1.434 174.890 176.300 0.041 0.000 0.984 35 R CA -0.422 55.713 56.100 0.058 0.000 0.861 35 R CB 0.511 30.831 30.300 0.033 0.000 1.104 35 R HN 0.735 nan 8.270 nan 0.000 0.451 36 L N 5.826 127.060 121.223 0.018 0.000 2.477 36 L HA 0.152 4.477 4.340 -0.026 0.000 0.272 36 L C 0.357 177.203 176.870 -0.041 0.000 1.157 36 L CA -0.124 54.704 54.840 -0.020 0.000 0.889 36 L CB 0.270 42.325 42.059 -0.006 0.000 1.158 36 L HN 0.529 nan 8.230 nan 0.000 0.473 37 L N 5.373 126.519 121.223 -0.128 0.000 2.485 37 L HA -0.018 4.306 4.340 -0.026 0.000 0.275 37 L C 1.109 177.968 176.870 -0.017 0.000 1.207 37 L CA 0.054 54.798 54.840 -0.160 0.000 0.855 37 L CB 0.431 42.183 42.059 -0.510 0.000 1.114 37 L HN 0.679 nan 8.230 nan 0.000 0.485 38 L N 1.598 122.835 121.223 0.023 0.000 4.625 38 L HA -0.220 4.104 4.340 -0.026 0.000 0.428 38 L C -0.201 176.712 176.870 0.071 0.000 1.129 38 L CA 0.380 55.266 54.840 0.078 0.000 0.978 38 L CB -1.937 40.212 42.059 0.150 0.000 2.043 38 L HN 0.543 nan 8.230 nan 0.000 0.847 39 V N -4.709 115.234 119.914 0.049 0.000 2.823 39 V HA 0.827 4.931 4.120 -0.026 0.000 0.312 39 V C -0.575 175.535 176.094 0.027 0.000 1.072 39 V CA -0.736 61.586 62.300 0.037 0.000 0.937 39 V CB 2.704 34.538 31.823 0.020 0.000 1.013 39 V HN 0.064 nan 8.190 nan 0.000 0.430 40 D N 2.800 123.210 120.400 0.016 0.000 2.469 40 D HA 0.501 5.125 4.640 -0.026 0.000 0.251 40 D C -0.001 176.276 176.300 -0.038 0.000 1.173 40 D CA 0.057 54.058 54.000 0.001 0.000 0.882 40 D CB 1.996 42.804 40.800 0.013 0.000 1.129 40 D HN 1.018 nan 8.370 nan 0.000 0.549 41 T N -0.754 113.775 114.554 -0.041 0.000 2.929 41 T HA 0.637 4.971 4.350 -0.026 0.000 0.284 41 T C -2.616 172.042 174.700 -0.071 0.000 1.014 41 T CA -2.230 59.833 62.100 -0.062 0.000 1.051 41 T CB 1.787 70.632 68.868 -0.038 0.000 1.028 41 T HN -0.120 nan 8.240 nan 0.000 0.485 42 P HA 0.253 nan 4.420 nan 0.000 0.268 42 P C -0.349 176.911 177.300 -0.066 0.000 1.204 42 P CA -0.155 62.895 63.100 -0.084 0.000 0.768 42 P CB 0.374 32.055 31.700 -0.032 0.000 0.842 43 E N 0.377 120.518 120.200 -0.098 0.000 2.248 43 E HA 0.218 4.552 4.350 -0.026 0.000 0.272 43 E C 0.856 177.452 176.600 -0.006 0.000 1.008 43 E CA -0.316 56.063 56.400 -0.035 0.000 0.856 43 E CB 0.923 30.627 29.700 0.006 0.000 1.120 43 E HN 0.460 nan 8.360 nan 0.000 0.397 44 T N -1.047 113.516 114.554 0.014 0.000 3.033 44 T HA 0.074 4.408 4.350 -0.026 0.000 0.248 44 T C 0.873 175.591 174.700 0.031 0.000 1.040 44 T CA 0.112 62.221 62.100 0.015 0.000 1.133 44 T CB 0.142 69.016 68.868 0.010 0.000 0.895 44 T HN 0.185 nan 8.240 nan 0.000 0.465 45 K N 1.812 122.234 120.400 0.037 0.000 3.101 45 K HA 0.201 4.505 4.320 -0.026 0.000 0.229 45 K C -0.332 176.306 176.600 0.063 0.000 1.232 45 K CA -0.309 55.997 56.287 0.031 0.000 1.210 45 K CB 0.018 32.522 32.500 0.007 0.000 1.284 45 K HN 0.555 nan 8.250 nan 0.000 0.448 46 H N 2.346 121.398 119.070 -0.031 0.000 2.690 46 H HA 0.056 4.597 4.556 -0.024 0.000 0.314 46 H C -1.467 173.841 175.328 -0.033 0.000 1.069 46 H CA -1.745 54.283 56.048 -0.033 0.000 1.436 46 H CB 1.319 31.065 29.762 -0.026 0.000 1.462 46 H HN 0.105 nan 8.280 nan 0.000 0.511 47 P HA -0.228 nan 4.420 nan 0.000 0.216 47 P C 0.019 177.174 177.300 -0.243 0.000 1.167 47 P CA 1.607 64.551 63.100 -0.261 0.000 0.914 47 P CB 0.179 31.712 31.700 -0.279 0.000 0.793 48 K N 0.644 120.810 120.400 -0.389 0.000 2.098 48 K HA 0.206 4.510 4.320 -0.026 0.000 0.258 48 K C 0.914 177.488 176.600 -0.043 0.000 0.973 48 K CA -0.340 55.838 56.287 -0.181 0.000 0.898 48 K CB 1.677 34.092 32.500 -0.142 0.000 1.057 48 K HN 0.162 nan 8.250 nan 0.000 0.447 49 K N -0.865 119.546 120.400 0.018 0.000 3.599 49 K HA -0.369 3.935 4.320 -0.026 0.000 0.317 49 K C 0.942 177.581 176.600 0.065 0.000 0.781 49 K CA 2.453 58.777 56.287 0.061 0.000 1.375 49 K CB -2.241 30.316 32.500 0.094 0.000 1.412 49 K HN 1.364 nan 8.250 nan 0.000 0.455 50 G N -0.281 108.577 108.800 0.097 0.000 3.226 50 G HA2 -0.269 3.676 3.960 -0.026 0.000 0.270 50 G HA3 -0.269 3.676 3.960 -0.026 0.000 0.270 50 G C -0.095 174.850 174.900 0.075 0.000 1.592 50 G CA 0.139 45.283 45.100 0.074 0.000 1.055 50 G HN 0.822 nan 8.290 nan 0.000 0.582 51 V N 2.594 122.525 119.914 0.028 0.000 2.407 51 V HA 0.594 4.698 4.120 -0.026 0.000 0.278 51 V C 0.363 176.441 176.094 -0.027 0.000 1.037 51 V CA 0.000 62.300 62.300 -0.002 0.000 0.900 51 V CB 1.198 33.013 31.823 -0.013 0.000 0.983 51 V HN 0.648 nan 8.190 nan 0.000 0.459 52 E N 2.880 123.048 120.200 -0.052 0.000 2.243 52 E HA 0.447 4.781 4.350 -0.026 0.000 0.260 52 E C -0.533 176.010 176.600 -0.096 0.000 0.985 52 E CA -0.997 55.356 56.400 -0.078 0.000 0.858 52 E CB 1.357 30.991 29.700 -0.110 0.000 1.210 52 E HN 0.462 nan 8.360 nan 0.000 0.411 53 K N 1.450 121.773 120.400 -0.128 0.000 2.416 53 K HA 0.018 4.322 4.320 -0.026 0.000 0.283 53 K C -0.889 175.600 176.600 -0.186 0.000 1.037 53 K CA 0.540 56.672 56.287 -0.258 0.000 0.995 53 K CB 0.130 32.437 32.500 -0.322 0.000 0.938 53 K HN 0.554 nan 8.250 nan 0.000 0.475 54 Y N -0.277 119.972 120.300 -0.084 0.000 4.928 54 Y HA -0.259 4.285 4.550 -0.009 0.000 0.272 54 Y C 1.402 177.253 175.900 -0.082 0.000 0.889 54 Y CA 0.824 58.868 58.100 -0.094 0.000 1.783 54 Y CB -2.105 36.272 38.460 -0.137 0.000 1.218 54 Y HN 0.899 nan 8.280 nan 0.000 0.500 55 G N 0.126 108.939 108.800 0.021 0.000 2.433 55 G HA2 -0.171 3.773 3.960 -0.026 0.000 0.216 55 G HA3 -0.171 3.773 3.960 -0.026 0.000 0.216 55 G C -0.531 174.380 174.900 0.019 0.000 1.186 55 G CA 1.630 46.733 45.100 0.005 0.000 0.779 55 G HN 0.390 nan 8.290 nan 0.000 0.543 56 P HA 0.019 nan 4.420 nan 0.000 0.218 56 P C 1.423 178.751 177.300 0.048 0.000 1.149 56 P CA 1.150 64.262 63.100 0.020 0.000 0.817 56 P CB 0.125 31.826 31.700 0.002 0.000 0.785 57 E N -0.340 119.901 120.200 0.069 0.000 2.072 57 E HA -0.086 4.248 4.350 -0.026 0.000 0.190 57 E C 2.143 178.805 176.600 0.103 0.000 0.982 57 E CA 1.400 57.861 56.400 0.101 0.000 0.803 57 E CB -1.155 28.637 29.700 0.155 0.000 0.755 57 E HN 0.099 nan 8.360 nan 0.000 0.453 58 A N 0.313 123.174 122.820 0.068 0.000 1.902 58 A HA -0.169 4.135 4.320 -0.026 0.000 0.217 58 A C 2.333 179.978 177.584 0.102 0.000 1.181 58 A CA 1.802 53.867 52.037 0.047 0.000 0.623 58 A CB -0.628 18.371 19.000 -0.002 0.000 0.818 58 A HN 0.190 nan 8.150 nan 0.000 0.443 59 S N -0.192 115.552 115.700 0.073 0.000 2.368 59 S HA -0.016 4.438 4.470 -0.026 0.000 0.225 59 S C 2.283 176.929 174.600 0.077 0.000 1.030 59 S CA 1.139 59.378 58.200 0.064 0.000 0.999 59 S CB -0.409 62.814 63.200 0.039 0.000 0.844 59 S HN 0.784 nan 8.310 nan 0.000 0.459 60 A N 0.602 123.474 122.820 0.087 0.000 1.930 60 A HA -0.010 4.294 4.320 -0.026 0.000 0.217 60 A C 1.867 179.508 177.584 0.095 0.000 1.175 60 A CA 1.094 53.176 52.037 0.075 0.000 0.627 60 A CB -0.752 18.290 19.000 0.071 0.000 0.815 60 A HN 0.491 nan 8.150 nan 0.000 0.443 61 F N 1.188 121.135 119.950 -0.005 0.000 2.075 61 F HA -0.155 4.357 4.527 -0.024 0.000 0.297 61 F C 2.567 178.358 175.800 -0.015 0.000 1.113 61 F CA 2.358 60.352 58.000 -0.010 0.000 1.218 61 F CB -0.550 38.441 39.000 -0.016 0.000 0.984 61 F HN 0.203 nan 8.300 nan 0.000 0.472 62 T N 0.508 115.179 114.554 0.195 0.000 2.708 62 T HA -0.255 4.080 4.350 -0.026 0.000 0.266 62 T C 1.995 176.682 174.700 -0.021 0.000 1.037 62 T CA 1.780 63.928 62.100 0.080 0.000 1.146 62 T CB -0.365 68.561 68.868 0.097 0.000 0.865 62 T HN 0.226 nan 8.240 nan 0.000 0.435 63 K N 1.173 121.570 120.400 -0.005 0.000 2.009 63 K HA -0.173 4.131 4.320 -0.026 0.000 0.210 63 K C 2.428 178.992 176.600 -0.059 0.000 1.049 63 K CA 1.484 57.758 56.287 -0.021 0.000 0.929 63 K CB -0.146 32.352 32.500 -0.003 0.000 0.714 63 K HN 0.160 nan 8.250 nan 0.000 0.440 64 K N 0.710 121.055 120.400 -0.091 0.000 2.032 64 K HA -0.201 4.103 4.320 -0.026 0.000 0.209 64 K C 2.223 178.722 176.600 -0.167 0.000 1.048 64 K CA 1.790 58.002 56.287 -0.125 0.000 0.927 64 K CB -0.183 32.225 32.500 -0.153 0.000 0.712 64 K HN 0.254 nan 8.250 nan 0.000 0.441 65 M N 1.115 120.563 119.600 -0.254 0.000 2.086 65 M HA -0.175 4.289 4.480 -0.026 0.000 0.261 65 M C 2.085 178.307 176.300 -0.131 0.000 1.067 65 M CA 1.972 57.125 55.300 -0.245 0.000 1.116 65 M CB -0.008 32.390 32.600 -0.336 0.000 1.348 65 M HN 0.149 nan 8.290 nan 0.000 0.407 66 V N -2.523 117.333 119.914 -0.096 0.000 2.591 66 V HA -0.118 3.986 4.120 -0.026 0.000 0.249 66 V C 1.600 177.667 176.094 -0.046 0.000 1.053 66 V CA 1.745 64.009 62.300 -0.060 0.000 1.068 66 V CB -1.119 30.677 31.823 -0.045 0.000 0.689 66 V HN 0.510 nan 8.190 nan 0.000 0.462 67 E N 1.121 121.292 120.200 -0.048 0.000 2.152 67 E HA -0.088 4.246 4.350 -0.026 0.000 0.192 67 E C 1.476 178.055 176.600 -0.035 0.000 0.983 67 E CA 1.166 57.546 56.400 -0.034 0.000 0.818 67 E CB -0.169 29.513 29.700 -0.031 0.000 0.758 67 E HN 0.624 nan 8.360 nan 0.000 0.467 68 N N 0.481 119.151 118.700 -0.049 0.000 2.336 68 N HA 0.070 4.794 4.740 -0.026 0.000 0.189 68 N C -0.098 175.390 175.510 -0.037 0.000 1.113 68 N CA 0.122 53.146 53.050 -0.044 0.000 0.858 68 N CB 0.420 38.873 38.487 -0.056 0.000 0.970 68 N HN 0.007 nan 8.380 nan 0.000 0.471 69 A N 0.973 123.771 122.820 -0.037 0.000 2.425 69 A HA 0.114 4.418 4.320 -0.026 0.000 0.249 69 A C 1.422 178.996 177.584 -0.015 0.000 1.084 69 A CA -0.260 51.761 52.037 -0.026 0.000 0.781 69 A CB 0.734 19.719 19.000 -0.026 0.000 1.019 69 A HN 0.167 nan 8.150 nan 0.000 0.490 70 K N 0.886 121.281 120.400 -0.010 0.000 2.166 70 K HA 0.053 4.357 4.320 -0.026 0.000 0.201 70 K C -0.122 176.477 176.600 -0.000 0.000 1.052 70 K CA 0.980 57.264 56.287 -0.005 0.000 0.969 70 K CB -0.015 32.483 32.500 -0.004 0.000 0.761 70 K HN 0.654 nan 8.250 nan 0.000 0.459 71 K N 1.396 121.797 120.400 0.002 0.000 2.482 71 K HA 0.366 4.671 4.320 -0.026 0.000 0.251 71 K C -1.116 175.490 176.600 0.010 0.000 0.936 71 K CA -0.732 55.559 56.287 0.007 0.000 0.791 71 K CB 2.307 34.812 32.500 0.008 0.000 1.213 71 K HN -0.034 nan 8.250 nan 0.000 0.428 72 I N 2.666 123.240 120.570 0.007 0.000 2.404 72 I HA 0.334 4.488 4.170 -0.026 0.000 0.293 72 I C -0.212 175.907 176.117 0.003 0.000 0.992 72 I CA -0.466 60.833 61.300 -0.002 0.000 1.149 72 I CB 1.665 39.649 38.000 -0.026 0.000 1.315 72 I HN 0.655 nan 8.210 nan 0.000 0.446 73 E N 4.533 124.745 120.200 0.020 0.000 2.293 73 E HA 0.555 4.889 4.350 -0.026 0.000 0.270 73 E C -1.054 175.541 176.600 -0.009 0.000 0.879 73 E CA -0.780 55.632 56.400 0.019 0.000 0.756 73 E CB 3.335 33.052 29.700 0.028 0.000 1.208 73 E HN 0.432 nan 8.360 nan 0.000 0.428 74 V N -0.574 119.264 119.914 -0.127 0.000 2.581 74 V HA 0.593 4.697 4.120 -0.026 0.000 0.303 74 V C -0.428 175.543 176.094 -0.203 0.000 1.041 74 V CA -0.621 61.483 62.300 -0.325 0.000 0.907 74 V CB 1.722 33.051 31.823 -0.823 0.000 0.994 74 V HN 0.798 nan 8.190 nan 0.000 0.442 75 E N 3.279 123.402 120.200 -0.129 0.000 2.235 75 E HA 0.463 4.797 4.350 -0.026 0.000 0.252 75 E C -1.510 175.075 176.600 -0.026 0.000 0.886 75 E CA -0.649 55.772 56.400 0.034 0.000 0.767 75 E CB 1.111 31.049 29.700 0.396 0.000 1.205 75 E HN 0.692 nan 8.360 nan 0.000 0.421 76 F N 2.125 122.075 119.950 -0.001 0.000 2.410 76 F HA 0.145 4.657 4.527 -0.026 0.000 0.334 76 F C 1.331 177.153 175.800 0.036 0.000 1.134 76 F CA 0.092 58.084 58.000 -0.013 0.000 1.227 76 F CB 0.557 39.541 39.000 -0.027 0.000 1.194 76 F HN 0.478 nan 8.300 nan 0.000 0.571 77 D N 0.703 121.224 120.400 0.202 0.000 2.496 77 D HA 0.124 4.748 4.640 -0.026 0.000 0.283 77 D C 0.925 177.297 176.300 0.120 0.000 1.214 77 D CA -0.202 53.896 54.000 0.162 0.000 1.089 77 D CB 0.784 41.637 40.800 0.089 0.000 1.141 77 D HN 0.592 nan 8.370 nan 0.000 0.580 78 K N -0.772 119.673 120.400 0.074 0.000 2.400 78 K HA 0.258 4.562 4.320 -0.026 0.000 0.194 78 K C 1.052 177.665 176.600 0.022 0.000 1.033 78 K CA -0.173 56.143 56.287 0.049 0.000 1.021 78 K CB 0.360 32.881 32.500 0.035 0.000 0.808 78 K HN 0.195 nan 8.250 nan 0.000 0.505 79 G N 1.712 110.519 108.800 0.011 0.000 2.773 79 G HA2 0.048 3.993 3.960 -0.026 0.000 0.186 79 G HA3 0.048 3.993 3.960 -0.026 0.000 0.186 79 G C -0.703 174.189 174.900 -0.013 0.000 1.411 79 G CA -0.678 44.413 45.100 -0.014 0.000 1.054 79 G HN 0.268 nan 8.290 nan 0.000 0.579 80 Q N 0.049 119.834 119.800 -0.025 0.000 2.330 80 Q HA 0.171 4.496 4.340 -0.026 0.000 0.279 80 Q C 0.193 176.191 176.000 -0.004 0.000 1.024 80 Q CA 0.208 55.995 55.803 -0.027 0.000 0.900 80 Q CB 1.367 30.087 28.738 -0.031 0.000 1.221 80 Q HN 0.569 nan 8.270 nan 0.000 0.396 81 R N 0.602 121.085 120.500 -0.028 0.000 2.312 81 R HA 0.089 4.413 4.340 -0.026 0.000 0.205 81 R C 0.214 176.548 176.300 0.057 0.000 0.904 81 R CA 0.822 56.932 56.100 0.017 0.000 1.052 81 R CB 0.538 30.660 30.300 -0.297 0.000 1.014 81 R HN 0.882 nan 8.270 nan 0.000 0.503 82 T N -1.511 113.042 114.554 -0.003 0.000 2.916 82 T HA 0.287 4.621 4.350 -0.026 0.000 0.305 82 T C -0.853 173.840 174.700 -0.012 0.000 1.119 82 T CA -1.244 60.846 62.100 -0.016 0.000 1.008 82 T CB 2.278 71.121 68.868 -0.042 0.000 1.129 82 T HN -0.003 nan 8.240 nan 0.000 0.480 83 D N 1.094 121.495 120.400 0.001 0.000 2.506 83 D HA 0.236 4.860 4.640 -0.026 0.000 0.272 83 D C 1.386 177.669 176.300 -0.028 0.000 1.214 83 D CA -0.984 53.022 54.000 0.010 0.000 1.067 83 D CB 0.718 41.558 40.800 0.066 0.000 1.117 83 D HN 0.761 nan 8.370 nan 0.000 0.578 84 K N -1.058 119.286 120.400 -0.094 0.000 2.442 84 K HA -0.167 4.138 4.320 -0.026 0.000 0.198 84 K C 0.683 177.089 176.600 -0.323 0.000 1.044 84 K CA 1.034 57.181 56.287 -0.233 0.000 0.948 84 K CB -0.475 31.822 32.500 -0.339 0.000 0.762 84 K HN 0.385 nan 8.250 nan 0.000 0.472 85 Y N 0.478 120.768 120.300 -0.017 0.000 2.457 85 Y HA 0.242 4.777 4.550 -0.025 0.000 0.263 85 Y C 1.478 177.360 175.900 -0.030 0.000 1.164 85 Y CA 0.225 58.314 58.100 -0.019 0.000 1.274 85 Y CB 0.918 39.369 38.460 -0.015 0.000 1.097 85 Y HN 0.369 nan 8.280 nan 0.000 0.523 86 G N 0.674 109.511 108.800 0.061 0.000 2.157 86 G HA2 -0.282 3.662 3.960 -0.026 0.000 0.248 86 G HA3 -0.282 3.662 3.960 -0.026 0.000 0.248 86 G C 0.287 175.172 174.900 -0.026 0.000 0.979 86 G CA -0.423 44.684 45.100 0.011 0.000 0.650 86 G HN 0.304 nan 8.290 nan 0.000 0.529 87 R N 0.634 121.131 120.500 -0.005 0.000 2.340 87 R HA 0.484 4.809 4.340 -0.026 0.000 0.300 87 R C 1.082 177.288 176.300 -0.156 0.000 1.069 87 R CA 0.126 56.176 56.100 -0.084 0.000 0.984 87 R CB 0.869 31.161 30.300 -0.013 0.000 1.003 87 R HN 0.280 nan 8.270 nan 0.000 0.459 88 G N 3.018 111.568 108.800 -0.416 0.000 2.441 88 G HA2 0.240 4.184 3.960 -0.026 0.000 0.243 88 G HA3 0.240 4.184 3.960 -0.026 0.000 0.243 88 G C -0.255 174.601 174.900 -0.074 0.000 1.281 88 G CA -0.556 44.300 45.100 -0.407 0.000 0.854 88 G HN 0.388 nan 8.290 nan 0.000 0.560 89 L N 1.913 123.200 121.223 0.106 0.000 2.276 89 L HA 0.679 5.003 4.340 -0.026 0.000 0.286 89 L C 0.408 177.276 176.870 -0.004 0.000 1.024 89 L CA -0.354 54.517 54.840 0.052 0.000 0.826 89 L CB 1.207 43.282 42.059 0.028 0.000 1.211 89 L HN 0.734 nan 8.230 nan 0.000 0.422 90 A N 2.577 125.311 122.820 -0.144 0.000 2.564 90 A HA 0.722 5.026 4.320 -0.026 0.000 0.291 90 A C -2.030 175.316 177.584 -0.396 0.000 1.102 90 A CA -0.535 51.282 52.037 -0.367 0.000 0.660 90 A CB 0.991 19.647 19.000 -0.574 0.000 1.283 90 A HN 0.396 nan 8.150 nan 0.000 0.430 91 Y N 0.145 120.377 120.300 -0.112 0.000 2.326 91 Y HA 0.614 5.148 4.550 -0.027 0.000 0.337 91 Y C 0.278 176.029 175.900 -0.249 0.000 1.023 91 Y CA -0.317 57.698 58.100 -0.141 0.000 1.143 91 Y CB 1.093 39.549 38.460 -0.007 0.000 1.183 91 Y HN 0.420 nan 8.280 nan 0.000 0.485 92 I N 4.287 124.740 120.570 -0.195 0.000 2.377 92 I HA 0.293 4.447 4.170 -0.026 0.000 0.293 92 I C -1.093 174.841 176.117 -0.305 0.000 0.987 92 I CA -0.930 60.242 61.300 -0.213 0.000 1.185 92 I CB 1.114 38.993 38.000 -0.201 0.000 1.341 92 I HN 0.487 nan 8.210 nan 0.000 0.455 93 Y N 4.107 124.365 120.300 -0.069 0.000 2.377 93 Y HA 0.645 5.180 4.550 -0.025 0.000 0.339 93 Y C 0.225 176.093 175.900 -0.053 0.000 1.011 93 Y CA -0.845 57.227 58.100 -0.046 0.000 1.093 93 Y CB 2.030 40.467 38.460 -0.038 0.000 1.201 93 Y HN 0.555 nan 8.280 nan 0.000 0.455 94 A N 2.482 125.354 122.820 0.085 0.000 2.285 94 A HA 0.527 4.831 4.320 -0.026 0.000 0.310 94 A C -0.530 177.079 177.584 0.043 0.000 1.266 94 A CA -0.715 51.340 52.037 0.030 0.000 0.832 94 A CB 0.069 19.056 19.000 -0.022 0.000 1.163 94 A HN 0.898 nan 8.150 nan 0.000 0.499 95 D N 1.992 122.414 120.400 0.037 0.000 2.708 95 D HA -0.216 4.408 4.640 -0.026 0.000 0.236 95 D C 1.229 177.554 176.300 0.042 0.000 1.146 95 D CA 2.639 56.655 54.000 0.026 0.000 0.662 95 D CB -1.223 39.581 40.800 0.008 0.000 1.059 95 D HN 1.894 nan 8.370 nan 0.000 0.428 96 G N -1.052 107.793 108.800 0.075 0.000 2.225 96 G HA2 -0.377 3.568 3.960 -0.026 0.000 0.254 96 G HA3 -0.377 3.568 3.960 -0.026 0.000 0.254 96 G C 0.298 175.316 174.900 0.196 0.000 0.988 96 G CA 0.711 45.861 45.100 0.084 0.000 0.625 96 G HN 0.479 nan 8.290 nan 0.000 0.527 97 K N 0.492 120.993 120.400 0.168 0.000 2.183 97 K HA 0.661 4.965 4.320 -0.026 0.000 0.274 97 K C 0.396 177.046 176.600 0.083 0.000 1.009 97 K CA -0.546 55.822 56.287 0.135 0.000 0.888 97 K CB 1.614 34.149 32.500 0.059 0.000 1.078 97 K HN 0.217 nan 8.250 nan 0.000 0.459 98 M N 4.455 124.025 119.600 -0.050 0.000 2.184 98 M HA 0.007 4.471 4.480 -0.026 0.000 0.351 98 M C 0.505 176.685 176.300 -0.199 0.000 1.395 98 M CA -0.088 54.949 55.300 -0.438 0.000 1.117 98 M CB 0.807 33.071 32.600 -0.560 0.000 1.708 98 M HN 0.539 nan 8.290 nan 0.000 0.468 99 V N 4.921 124.726 119.914 -0.182 0.000 2.343 99 V HA -0.306 3.798 4.120 -0.026 0.000 0.247 99 V C 1.631 177.717 176.094 -0.014 0.000 1.051 99 V CA 2.220 64.493 62.300 -0.046 0.000 1.036 99 V CB -1.091 30.705 31.823 -0.046 0.000 0.654 99 V HN 0.836 nan 8.190 nan 0.000 0.451 100 N N 0.318 118.978 118.700 -0.067 0.000 2.069 100 N HA -0.204 4.520 4.740 -0.026 0.000 0.191 100 N C 1.920 177.403 175.510 -0.044 0.000 1.031 100 N CA 1.582 54.619 53.050 -0.022 0.000 0.852 100 N CB -0.390 38.124 38.487 0.046 0.000 1.018 100 N HN 0.493 nan 8.380 nan 0.000 0.423 101 E N 0.853 120.995 120.200 -0.096 0.000 2.072 101 E HA -0.068 4.266 4.350 -0.026 0.000 0.191 101 E C 1.838 178.394 176.600 -0.074 0.000 0.985 101 E CA 0.990 57.305 56.400 -0.142 0.000 0.801 101 E CB -0.193 29.380 29.700 -0.212 0.000 0.750 101 E HN 0.307 nan 8.360 nan 0.000 0.452 102 A N 1.524 124.346 122.820 0.003 0.000 1.892 102 A HA -0.195 4.109 4.320 -0.026 0.000 0.218 102 A C 2.475 180.052 177.584 -0.011 0.000 1.188 102 A CA 1.580 53.678 52.037 0.102 0.000 0.631 102 A CB -0.856 18.311 19.000 0.279 0.000 0.822 102 A HN 0.314 nan 8.150 nan 0.000 0.447 103 L N -0.793 120.409 121.223 -0.035 0.000 2.017 103 L HA -0.181 4.143 4.340 -0.026 0.000 0.208 103 L C 2.580 179.317 176.870 -0.222 0.000 1.073 103 L CA 1.301 55.998 54.840 -0.239 0.000 0.745 103 L CB -0.562 41.441 42.059 -0.094 0.000 0.894 103 L HN 0.266 nan 8.230 nan 0.000 0.432 104 V N -0.302 119.544 119.914 -0.114 0.000 2.295 104 V HA -0.282 3.823 4.120 -0.026 0.000 0.246 104 V C 2.660 178.724 176.094 -0.050 0.000 1.049 104 V CA 1.832 64.095 62.300 -0.061 0.000 1.024 104 V CB -0.584 31.216 31.823 -0.040 0.000 0.648 104 V HN 0.407 nan 8.190 nan 0.000 0.447 105 R N 0.511 120.966 120.500 -0.076 0.000 2.105 105 R HA -0.144 4.180 4.340 -0.026 0.000 0.239 105 R C 2.051 178.309 176.300 -0.069 0.000 1.135 105 R CA 1.503 57.570 56.100 -0.055 0.000 0.967 105 R CB -0.455 29.820 30.300 -0.041 0.000 0.861 105 R HN 0.462 nan 8.270 nan 0.000 0.442 106 Q N -0.568 119.131 119.800 -0.169 0.000 2.444 106 Q HA 0.170 4.495 4.340 -0.026 0.000 0.206 106 Q C 0.588 176.452 176.000 -0.227 0.000 0.948 106 Q CA 0.810 56.473 55.803 -0.233 0.000 0.946 106 Q CB 0.408 28.848 28.738 -0.498 0.000 1.027 106 Q HN 0.593 nan 8.270 nan 0.000 0.513 107 G N 1.367 110.078 108.800 -0.147 0.000 2.221 107 G HA2 -0.261 3.683 3.960 -0.026 0.000 0.265 107 G HA3 -0.261 3.683 3.960 -0.026 0.000 0.265 107 G C 0.482 175.113 174.900 -0.449 0.000 1.041 107 G CA 0.394 45.374 45.100 -0.200 0.000 0.807 107 G HN 0.425 nan 8.290 nan 0.000 0.502 108 L N -0.761 120.228 121.223 -0.389 0.000 2.728 108 L HA 0.638 4.962 4.340 -0.026 0.000 0.238 108 L C 1.117 177.819 176.870 -0.279 0.000 1.143 108 L CA 0.611 55.218 54.840 -0.387 0.000 0.937 108 L CB 0.183 41.996 42.059 -0.409 0.000 1.225 108 L HN 0.630 nan 8.230 nan 0.000 0.507 109 A N -0.228 122.443 122.820 -0.248 0.000 2.608 109 A HA 0.589 4.894 4.320 -0.026 0.000 0.292 109 A C -1.325 176.200 177.584 -0.097 0.000 1.066 109 A CA -0.619 51.325 52.037 -0.155 0.000 0.676 109 A CB 1.731 20.675 19.000 -0.093 0.000 1.277 109 A HN -0.033 nan 8.150 nan 0.000 0.413 110 K N 0.617 120.991 120.400 -0.044 0.000 2.203 110 K HA 0.628 4.932 4.320 -0.026 0.000 0.251 110 K C -0.917 175.737 176.600 0.092 0.000 0.944 110 K CA -0.653 55.682 56.287 0.080 0.000 0.829 110 K CB 1.941 34.476 32.500 0.059 0.000 1.125 110 K HN 0.495 nan 8.250 nan 0.000 0.430 111 V N 3.458 123.448 119.914 0.128 0.000 2.479 111 V HA 0.079 4.183 4.120 -0.026 0.000 0.281 111 V C 0.511 176.670 176.094 0.109 0.000 1.031 111 V CA -0.286 62.070 62.300 0.094 0.000 1.038 111 V CB 0.582 32.450 31.823 0.075 0.000 0.981 111 V HN 0.892 nan 8.190 nan 0.000 0.478 112 A N 5.141 128.022 122.820 0.101 0.000 2.406 112 A HA 0.340 4.644 4.320 -0.026 0.000 0.243 112 A C -0.414 177.268 177.584 0.163 0.000 1.082 112 A CA -0.149 51.968 52.037 0.133 0.000 0.786 112 A CB -0.022 19.044 19.000 0.110 0.000 1.029 112 A HN 0.722 nan 8.150 nan 0.000 0.495 113 Y N 0.452 120.795 120.300 0.073 0.000 2.442 113 Y HA 0.389 4.923 4.550 -0.027 0.000 0.330 113 Y C 0.360 176.323 175.900 0.104 0.000 1.129 113 Y CA 1.113 59.264 58.100 0.084 0.000 1.365 113 Y CB 0.905 39.411 38.460 0.077 0.000 1.233 113 Y HN 0.555 nan 8.280 nan 0.000 0.529 114 V N 7.289 127.218 119.914 0.025 0.000 2.971 114 V HA 0.381 4.486 4.120 -0.026 0.000 0.309 114 V C -1.353 174.812 176.094 0.120 0.000 1.130 114 V CA -0.441 61.916 62.300 0.095 0.000 0.964 114 V CB 1.914 33.761 31.823 0.040 0.000 1.029 114 V HN 0.788 nan 8.190 nan 0.000 0.427 115 Y N 3.442 123.750 120.300 0.014 0.000 2.532 115 Y HA 0.424 4.957 4.550 -0.027 0.000 0.282 115 Y C 0.360 176.273 175.900 0.020 0.000 1.013 115 Y CA 0.138 58.244 58.100 0.010 0.000 1.159 115 Y CB -0.266 38.217 38.460 0.039 0.000 1.393 115 Y HN 0.612 nan 8.280 nan 0.000 0.580 116 D N 3.722 123.715 120.400 -0.677 0.000 2.371 116 D HA 0.033 4.657 4.640 -0.026 0.000 0.242 116 D C -1.466 174.687 176.300 -0.245 0.000 1.218 116 D CA -0.979 52.662 54.000 -0.598 0.000 0.945 116 D CB 1.084 41.618 40.800 -0.443 0.000 1.137 116 D HN 0.145 nan 8.370 nan 0.000 0.464 117 P HA -0.119 nan 4.420 nan 0.000 0.229 117 P C -0.108 177.168 177.300 -0.041 0.000 1.150 117 P CA 0.489 63.542 63.100 -0.079 0.000 0.765 117 P CB 0.039 31.703 31.700 -0.060 0.000 0.783 118 N N 2.177 120.849 118.700 -0.047 0.000 2.968 118 N HA 0.025 4.749 4.740 -0.026 0.000 0.271 118 N C 0.427 175.950 175.510 0.022 0.000 1.174 118 N CA 0.141 53.184 53.050 -0.012 0.000 1.096 118 N CB -0.525 37.938 38.487 -0.040 0.000 1.403 118 N HN 0.340 nan 8.380 nan 0.000 0.522 119 N N -1.756 116.969 118.700 0.042 0.000 2.217 119 N HA 0.029 4.753 4.740 -0.026 0.000 0.239 119 N C 0.646 176.188 175.510 0.054 0.000 1.330 119 N CA -0.304 52.783 53.050 0.062 0.000 0.838 119 N CB -0.197 38.304 38.487 0.023 0.000 1.287 119 N HN -0.151 nan 8.380 nan 0.000 0.498 120 T N -0.120 114.446 114.554 0.019 0.000 2.699 120 T HA -0.144 4.190 4.350 -0.026 0.000 0.268 120 T C 0.501 175.090 174.700 -0.184 0.000 1.036 120 T CA 1.481 63.502 62.100 -0.133 0.000 1.147 120 T CB -0.301 68.403 68.868 -0.272 0.000 0.862 120 T HN 0.429 nan 8.240 nan 0.000 0.446 121 H N 0.247 119.346 119.070 0.049 0.000 2.505 121 H HA 0.314 4.854 4.556 -0.026 0.000 0.289 121 H C 1.841 177.207 175.328 0.064 0.000 1.052 121 H CA -0.178 55.857 56.048 -0.021 0.000 1.156 121 H CB -0.032 29.555 29.762 -0.291 0.000 1.507 121 H HN 0.546 nan 8.280 nan 0.000 0.548 122 E N 0.988 121.283 120.200 0.158 0.000 2.085 122 E HA -0.232 4.102 4.350 -0.026 0.000 0.194 122 E C 1.666 178.317 176.600 0.085 0.000 0.994 122 E CA 1.027 57.492 56.400 0.109 0.000 0.801 122 E CB 0.457 30.197 29.700 0.066 0.000 0.743 122 E HN 0.175 nan 8.360 nan 0.000 0.453 123 Q N -0.193 119.661 119.800 0.090 0.000 2.050 123 Q HA -0.203 4.122 4.340 -0.026 0.000 0.202 123 Q C 1.969 178.037 176.000 0.113 0.000 0.980 123 Q CA 2.034 57.883 55.803 0.078 0.000 0.840 123 Q CB -0.479 28.300 28.738 0.068 0.000 0.898 123 Q HN 0.412 nan 8.270 nan 0.000 0.424 124 H N -0.237 118.852 119.070 0.031 0.000 2.319 124 H HA -0.079 4.462 4.556 -0.025 0.000 0.299 124 H C 1.660 176.988 175.328 -0.001 0.000 1.092 124 H CA 1.950 58.001 56.048 0.005 0.000 1.302 124 H CB -0.341 29.411 29.762 -0.018 0.000 1.373 124 H HN 0.267 nan 8.280 nan 0.000 0.497 125 L N -0.482 120.682 121.223 -0.100 0.000 2.083 125 L HA -0.136 4.189 4.340 -0.026 0.000 0.209 125 L C 2.778 179.605 176.870 -0.072 0.000 1.083 125 L CA 1.335 56.085 54.840 -0.151 0.000 0.752 125 L CB -0.370 41.667 42.059 -0.037 0.000 0.899 125 L HN 0.162 nan 8.230 nan 0.000 0.433 126 R N 0.693 121.182 120.500 -0.019 0.000 2.083 126 R HA -0.154 4.170 4.340 -0.026 0.000 0.237 126 R C 2.282 178.561 176.300 -0.034 0.000 1.137 126 R CA 1.540 57.630 56.100 -0.016 0.000 0.951 126 R CB -0.194 30.104 30.300 -0.003 0.000 0.851 126 R HN 0.254 nan 8.270 nan 0.000 0.434 127 K N -0.751 119.637 120.400 -0.020 0.000 2.057 127 K HA -0.054 4.250 4.320 -0.026 0.000 0.207 127 K C 2.123 178.698 176.600 -0.043 0.000 1.049 127 K CA 1.767 58.043 56.287 -0.018 0.000 0.931 127 K CB -0.080 32.439 32.500 0.032 0.000 0.714 127 K HN 0.070 nan 8.250 nan 0.000 0.440 128 S N 1.050 116.706 115.700 -0.072 0.000 2.383 128 S HA -0.169 4.285 4.470 -0.026 0.000 0.227 128 S C 1.907 176.474 174.600 -0.055 0.000 1.026 128 S CA 1.108 59.261 58.200 -0.078 0.000 0.981 128 S CB -0.100 63.012 63.200 -0.146 0.000 0.818 128 S HN 0.365 nan 8.310 nan 0.000 0.472 129 E N 1.321 121.493 120.200 -0.045 0.000 2.106 129 E HA -0.124 4.210 4.350 -0.026 0.000 0.192 129 E C 2.127 178.633 176.600 -0.157 0.000 0.984 129 E CA 0.917 57.310 56.400 -0.012 0.000 0.806 129 E CB -0.219 29.502 29.700 0.034 0.000 0.750 129 E HN 0.473 nan 8.360 nan 0.000 0.458 130 A N 0.882 123.608 122.820 -0.155 0.000 1.877 130 A HA -0.263 4.042 4.320 -0.026 0.000 0.216 130 A C 2.150 179.622 177.584 -0.187 0.000 1.186 130 A CA 1.821 53.736 52.037 -0.203 0.000 0.620 130 A CB -0.703 18.219 19.000 -0.130 0.000 0.822 130 A HN 0.296 nan 8.150 nan 0.000 0.443 131 Q N -0.140 119.592 119.800 -0.113 0.000 2.096 131 Q HA -0.081 4.243 4.340 -0.026 0.000 0.204 131 Q C 2.071 178.025 176.000 -0.078 0.000 0.982 131 Q CA 2.314 58.069 55.803 -0.079 0.000 0.850 131 Q CB -0.662 28.049 28.738 -0.044 0.000 0.901 131 Q HN 0.571 nan 8.270 nan 0.000 0.422 132 A N 1.041 123.825 122.820 -0.060 0.000 1.933 132 A HA -0.229 4.075 4.320 -0.026 0.000 0.218 132 A C 1.874 179.446 177.584 -0.020 0.000 1.175 132 A CA 1.981 54.037 52.037 0.031 0.000 0.628 132 A CB -0.631 18.475 19.000 0.176 0.000 0.814 132 A HN 0.571 nan 8.150 nan 0.000 0.444 133 K N -0.373 119.773 120.400 -0.424 0.000 2.228 133 K HA -0.011 4.293 4.320 -0.026 0.000 0.202 133 K C 1.906 178.362 176.600 -0.240 0.000 1.051 133 K CA 1.257 57.176 56.287 -0.613 0.000 0.960 133 K CB -0.165 31.554 32.500 -1.302 0.000 0.743 133 K HN 0.382 nan 8.250 nan 0.000 0.458 134 K N 1.686 121.975 120.400 -0.185 0.000 2.097 134 K HA -0.098 4.206 4.320 -0.026 0.000 0.205 134 K C 1.269 177.838 176.600 -0.052 0.000 1.050 134 K CA 1.291 57.515 56.287 -0.106 0.000 0.938 134 K CB 0.190 32.635 32.500 -0.092 0.000 0.718 134 K HN 0.254 nan 8.250 nan 0.000 0.442 135 E N 0.533 120.714 120.200 -0.033 0.000 2.489 135 E HA -0.002 4.332 4.350 -0.026 0.000 0.193 135 E C -0.490 176.125 176.600 0.026 0.000 1.057 135 E CA -0.019 56.380 56.400 -0.002 0.000 0.866 135 E CB 0.409 30.110 29.700 0.002 0.000 0.916 135 E HN 0.098 nan 8.360 nan 0.000 0.500 136 K N 0.819 121.247 120.400 0.047 0.000 3.148 136 K HA -0.200 4.105 4.320 -0.026 0.000 0.267 136 K C -0.485 176.175 176.600 0.100 0.000 0.996 136 K CA 0.596 56.944 56.287 0.101 0.000 0.737 136 K CB -1.897 30.642 32.500 0.065 0.000 1.308 136 K HN 0.317 nan 8.250 nan 0.000 0.470 137 L N 1.155 122.450 121.223 0.118 0.000 2.349 137 L HA 0.086 4.411 4.340 -0.026 0.000 0.275 137 L C 1.797 178.599 176.870 -0.113 0.000 1.115 137 L CA -0.145 54.706 54.840 0.019 0.000 0.820 137 L CB 0.459 42.523 42.059 0.008 0.000 1.135 137 L HN 0.329 nan 8.230 nan 0.000 0.445 138 N N 2.351 120.916 118.700 -0.224 0.000 1.574 138 N HA -0.388 4.336 4.740 -0.026 0.000 0.142 138 N C 1.335 176.377 175.510 -0.780 0.000 0.334 138 N CA 2.632 55.329 53.050 -0.589 0.000 1.233 138 N CB -0.665 37.301 38.487 -0.868 0.000 1.379 138 N HN 0.595 nan 8.380 nan 0.000 0.418 139 I N 0.169 120.100 120.570 -1.066 0.000 2.194 139 I HA -0.228 3.926 4.170 -0.026 0.000 0.246 139 I C 1.459 177.268 176.117 -0.514 0.000 1.093 139 I CA 1.608 62.400 61.300 -0.847 0.000 1.355 139 I CB -0.371 36.960 38.000 -1.115 0.000 1.046 139 I HN 0.384 nan 8.210 nan 0.000 0.413 140 W N 1.058 122.268 121.300 -0.150 0.000 3.430 140 W HA 0.118 4.764 4.660 -0.023 0.000 0.383 140 W C 0.603 177.095 176.519 -0.046 0.000 1.129 140 W CA -0.577 56.721 57.345 -0.078 0.000 1.805 140 W CB -0.359 29.052 29.460 -0.081 0.000 0.966 140 W HN -0.125 nan 8.180 nan 0.000 0.797 141 S N 1.779 117.556 115.700 0.128 0.000 2.411 141 S HA 0.633 5.087 4.470 -0.026 0.000 0.294 141 S C 0.305 174.967 174.600 0.104 0.000 1.115 141 S CA -0.013 58.252 58.200 0.107 0.000 1.071 141 S CB 0.624 63.879 63.200 0.092 0.000 0.967 141 S HN 0.361 nan 8.310 nan 0.000 0.488 142 E N 0.000 120.257 120.200 0.095 0.000 2.725 142 E HA 0.000 4.334 4.350 -0.026 0.000 0.291 142 E CA 0.000 nan 56.400 nan 0.000 0.976 142 E CB 0.000 nan 29.700 nan 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440