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 2h5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGLGRQSLNI MTFSGQELTA IIKMAKSMVM ADGKIKPAEI AVMTREFMRF DATA SEQUENCE GILQDQVDLL LKASDSIEAS QAVALIARMD EERKKYVASY LGVIMASDGD DATA SEQUENCE IDDNELALWT LISTLCGLPT MTVMEAINNM KN 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 G N 4.440 113.239 108.800 -0.001 0.000 2.475 2 G HA2 0.640 4.601 3.960 0.002 0.000 0.322 2 G HA3 0.640 4.601 3.960 0.002 0.000 0.322 2 G C -0.879 174.020 174.900 -0.002 0.000 1.044 2 G CA -0.411 44.689 45.100 -0.001 0.000 1.047 2 G HN 0.647 nan 8.290 nan 0.000 0.436 3 L N 3.046 124.268 121.223 -0.002 0.000 2.335 3 L HA 0.641 4.982 4.340 0.002 0.000 0.268 3 L C 0.621 177.490 176.870 -0.003 0.000 1.037 3 L CA -0.499 54.339 54.840 -0.002 0.000 0.895 3 L CB 0.780 42.837 42.059 -0.002 0.000 1.266 3 L HN 0.758 nan 8.230 nan 0.000 0.439 4 G N 1.412 110.210 108.800 -0.003 0.000 3.444 4 G HA2 -0.121 3.840 3.960 0.002 0.000 0.685 4 G HA3 -0.121 3.840 3.960 0.002 0.000 0.685 4 G C -0.744 174.154 174.900 -0.004 0.000 1.145 4 G CA -1.058 44.041 45.100 -0.003 0.000 0.973 4 G HN 0.365 nan 8.290 nan 0.000 0.525 5 R N 1.305 121.802 120.500 -0.004 0.000 2.570 5 R HA 0.148 4.489 4.340 0.002 0.000 0.277 5 R C 0.917 177.213 176.300 -0.006 0.000 1.039 5 R CA 0.273 56.370 56.100 -0.005 0.000 1.065 5 R CB 0.436 30.733 30.300 -0.005 0.000 0.964 5 R HN 0.737 nan 8.270 nan 0.000 0.428 6 Q N 0.616 120.412 119.800 -0.007 0.000 2.259 6 Q HA 0.194 4.535 4.340 0.002 0.000 0.249 6 Q C -0.394 175.600 176.000 -0.009 0.000 0.914 6 Q CA -0.101 55.698 55.803 -0.008 0.000 0.904 6 Q CB 1.667 30.401 28.738 -0.008 0.000 1.213 6 Q HN 0.489 nan 8.270 nan 0.000 0.428 7 S N 3.031 118.725 115.700 -0.010 0.000 2.519 7 S HA 0.607 5.078 4.470 0.002 0.000 0.309 7 S C -1.282 173.309 174.600 -0.015 0.000 1.100 7 S CA -0.634 57.558 58.200 -0.013 0.000 1.059 7 S CB 0.511 63.704 63.200 -0.012 0.000 1.008 7 S HN 0.451 nan 8.310 nan 0.000 0.478 8 L N 5.000 126.212 121.223 -0.018 0.000 2.346 8 L HA 0.654 4.995 4.340 0.002 0.000 0.274 8 L C -0.161 176.692 176.870 -0.028 0.000 1.007 8 L CA -0.411 54.415 54.840 -0.022 0.000 0.818 8 L CB 1.952 43.998 42.059 -0.022 0.000 1.284 8 L HN 0.687 nan 8.230 nan 0.000 0.424 9 N N 3.119 121.799 118.700 -0.035 0.000 2.262 9 N HA 0.620 5.361 4.740 0.002 0.000 0.295 9 N C -1.466 174.011 175.510 -0.056 0.000 1.161 9 N CA -0.479 52.543 53.050 -0.046 0.000 0.767 9 N CB 3.160 41.618 38.487 -0.048 0.000 1.499 9 N HN 0.437 nan 8.380 nan 0.000 0.476 10 I N 0.490 121.018 120.570 -0.070 0.000 2.582 10 I HA 0.388 4.559 4.170 0.002 0.000 0.292 10 I C -0.792 175.253 176.117 -0.120 0.000 1.066 10 I CA -0.788 60.463 61.300 -0.081 0.000 1.053 10 I CB 2.152 40.115 38.000 -0.061 0.000 1.241 10 I HN 0.447 nan 8.210 nan 0.000 0.421 11 M N 7.822 127.333 119.600 -0.147 0.000 2.105 11 M HA 0.359 4.840 4.480 0.002 0.000 0.350 11 M C -0.781 175.368 176.300 -0.251 0.000 1.308 11 M CA -0.027 55.130 55.300 -0.237 0.000 1.108 11 M CB 0.475 32.916 32.600 -0.265 0.000 1.622 11 M HN 0.727 nan 8.290 nan 0.000 0.468 12 T N 1.825 116.145 114.554 -0.391 0.000 2.885 12 T HA 0.712 5.063 4.350 0.002 0.000 0.285 12 T C -0.872 173.488 174.700 -0.567 0.000 1.019 12 T CA -0.624 61.305 62.100 -0.285 0.000 1.010 12 T CB 1.188 69.966 68.868 -0.151 0.000 1.022 12 T HN 0.497 nan 8.240 nan 0.000 0.466 13 F N 1.192 121.145 119.950 0.006 0.000 2.561 13 F HA 0.522 5.050 4.527 0.002 0.000 0.313 13 F C 0.882 176.684 175.800 0.003 0.000 1.126 13 F CA -0.971 57.039 58.000 0.017 0.000 0.918 13 F CB 2.215 41.237 39.000 0.037 0.000 1.199 13 F HN 0.878 nan 8.300 nan 0.000 0.444 14 S N 1.168 116.961 115.700 0.156 0.000 2.576 14 S HA 0.249 4.720 4.470 0.002 0.000 0.272 14 S C 1.395 176.059 174.600 0.106 0.000 1.352 14 S CA -0.133 58.125 58.200 0.098 0.000 1.021 14 S CB 1.205 64.444 63.200 0.065 0.000 0.887 14 S HN 0.949 nan 8.310 nan 0.000 0.542 15 G N 1.143 109.985 108.800 0.069 0.000 2.505 15 G HA2 -0.253 3.708 3.960 0.002 0.000 0.220 15 G HA3 -0.253 3.708 3.960 0.002 0.000 0.220 15 G C 1.258 176.195 174.900 0.062 0.000 1.145 15 G CA 1.209 46.345 45.100 0.060 0.000 0.761 15 G HN 0.769 nan 8.290 nan 0.000 0.571 16 Q N 0.149 119.984 119.800 0.058 0.000 2.079 16 Q HA 0.031 4.372 4.340 0.002 0.000 0.200 16 Q C 2.461 178.497 176.000 0.060 0.000 0.974 16 Q CA 1.461 57.294 55.803 0.050 0.000 0.840 16 Q CB -0.181 28.582 28.738 0.042 0.000 0.898 16 Q HN 0.620 nan 8.270 nan 0.000 0.430 17 E N 0.204 120.458 120.200 0.090 0.000 2.072 17 E HA -0.143 4.208 4.350 0.002 0.000 0.191 17 E C 1.908 178.551 176.600 0.071 0.000 0.985 17 E CA 0.832 57.304 56.400 0.120 0.000 0.801 17 E CB -0.103 29.735 29.700 0.231 0.000 0.750 17 E HN 0.278 nan 8.360 nan 0.000 0.452 18 L N 0.615 121.879 121.223 0.068 0.000 2.046 18 L HA -0.199 4.142 4.340 0.002 0.000 0.208 18 L C 2.557 179.491 176.870 0.106 0.000 1.077 18 L CA 1.302 56.173 54.840 0.052 0.000 0.747 18 L CB -0.641 41.459 42.059 0.068 0.000 0.896 18 L HN 0.198 nan 8.230 nan 0.000 0.432 19 T N -0.111 114.484 114.554 0.068 0.000 2.720 19 T HA -0.200 4.151 4.350 0.002 0.000 0.268 19 T C 2.001 176.681 174.700 -0.033 0.000 1.037 19 T CA 1.345 63.454 62.100 0.016 0.000 1.144 19 T CB -0.270 68.612 68.868 0.023 0.000 0.864 19 T HN 0.465 nan 8.240 nan 0.000 0.444 20 A N 1.141 123.954 122.820 -0.011 0.000 1.902 20 A HA -0.036 4.285 4.320 0.002 0.000 0.217 20 A C 2.292 179.849 177.584 -0.045 0.000 1.181 20 A CA 1.252 53.280 52.037 -0.014 0.000 0.623 20 A CB -0.811 18.202 19.000 0.021 0.000 0.818 20 A HN 0.517 nan 8.150 nan 0.000 0.443 21 I N -0.981 119.536 120.570 -0.087 0.000 2.127 21 I HA -0.265 3.906 4.170 0.002 0.000 0.241 21 I C 2.362 178.377 176.117 -0.170 0.000 1.075 21 I CA 1.592 62.803 61.300 -0.148 0.000 1.334 21 I CB -0.273 37.490 38.000 -0.394 0.000 1.040 21 I HN 0.355 nan 8.210 nan 0.000 0.405 22 I N 0.954 121.317 120.570 -0.345 0.000 2.394 22 I HA -0.264 3.907 4.170 0.002 0.000 0.251 22 I C 2.330 178.321 176.117 -0.211 0.000 1.136 22 I CA 1.598 62.631 61.300 -0.445 0.000 1.425 22 I CB -0.325 37.167 38.000 -0.847 0.000 1.079 22 I HN 0.028 nan 8.210 nan 0.000 0.425 23 K N 0.009 120.328 120.400 -0.136 0.000 2.097 23 K HA -0.121 4.200 4.320 0.002 0.000 0.206 23 K C 1.935 178.505 176.600 -0.051 0.000 1.049 23 K CA 1.618 57.859 56.287 -0.077 0.000 0.933 23 K CB -0.193 32.278 32.500 -0.049 0.000 0.717 23 K HN 0.158 nan 8.250 nan 0.000 0.442 24 M N -0.036 119.542 119.600 -0.036 0.000 2.175 24 M HA -0.015 4.466 4.480 0.002 0.000 0.264 24 M C 2.225 178.512 176.300 -0.021 0.000 1.063 24 M CA 1.688 56.984 55.300 -0.006 0.000 1.119 24 M CB -1.165 31.454 32.600 0.031 0.000 1.377 24 M HN 0.268 nan 8.290 nan 0.000 0.415 25 A N 0.348 123.143 122.820 -0.042 0.000 1.873 25 A HA -0.163 4.158 4.320 0.002 0.000 0.215 25 A C 2.300 179.828 177.584 -0.094 0.000 1.186 25 A CA 1.593 53.576 52.037 -0.090 0.000 0.616 25 A CB -0.524 18.423 19.000 -0.088 0.000 0.823 25 A HN 0.430 nan 8.150 nan 0.000 0.442 26 K N 0.049 120.397 120.400 -0.088 0.000 2.044 26 K HA -0.133 4.188 4.320 0.002 0.000 0.210 26 K C 2.402 178.972 176.600 -0.050 0.000 1.049 26 K CA 1.768 58.012 56.287 -0.072 0.000 0.927 26 K CB -0.239 32.218 32.500 -0.072 0.000 0.713 26 K HN 0.472 nan 8.250 nan 0.000 0.443 27 S N 1.172 116.848 115.700 -0.039 0.000 2.356 27 S HA -0.183 4.288 4.470 0.002 0.000 0.223 27 S C 1.864 176.452 174.600 -0.020 0.000 1.032 27 S CA 1.426 59.612 58.200 -0.024 0.000 1.005 27 S CB -0.189 63.004 63.200 -0.013 0.000 0.867 27 S HN 0.318 nan 8.310 nan 0.000 0.449 28 M N 1.942 121.528 119.600 -0.022 0.000 2.080 28 M HA -0.136 4.345 4.480 0.002 0.000 0.260 28 M C 2.144 178.426 176.300 -0.030 0.000 1.068 28 M CA 1.906 57.197 55.300 -0.016 0.000 1.109 28 M CB -0.338 32.252 32.600 -0.016 0.000 1.342 28 M HN 0.326 nan 8.290 nan 0.000 0.405 29 V N -1.520 118.363 119.914 -0.052 0.000 2.667 29 V HA -0.160 3.961 4.120 0.002 0.000 0.252 29 V C 1.954 178.025 176.094 -0.038 0.000 1.065 29 V CA 1.454 63.722 62.300 -0.054 0.000 1.083 29 V CB -1.013 30.767 31.823 -0.072 0.000 0.692 29 V HN 0.546 nan 8.190 nan 0.000 0.468 30 M N 0.619 120.199 119.600 -0.033 0.000 2.562 30 M HA 0.199 4.680 4.480 0.002 0.000 0.257 30 M C 2.422 178.711 176.300 -0.017 0.000 1.099 30 M CA 1.177 56.462 55.300 -0.025 0.000 1.099 30 M CB -0.490 32.095 32.600 -0.024 0.000 1.427 30 M HN 0.481 nan 8.290 nan 0.000 0.489 31 A N 1.818 124.630 122.820 -0.014 0.000 1.917 31 A HA -0.220 4.101 4.320 0.002 0.000 0.219 31 A C 1.718 179.298 177.584 -0.006 0.000 1.182 31 A CA 2.268 54.301 52.037 -0.007 0.000 0.633 31 A CB -0.746 18.253 19.000 -0.001 0.000 0.819 31 A HN 0.634 nan 8.150 nan 0.000 0.448 32 D N -1.822 118.573 120.400 -0.008 0.000 2.349 32 D HA 0.237 4.878 4.640 0.002 0.000 0.224 32 D C 1.144 177.439 176.300 -0.009 0.000 1.029 32 D CA 0.966 54.962 54.000 -0.007 0.000 0.879 32 D CB -0.718 40.078 40.800 -0.007 0.000 0.906 32 D HN 0.890 nan 8.370 nan 0.000 0.528 33 G N 0.170 108.964 108.800 -0.011 0.000 2.148 33 G HA2 -0.316 3.645 3.960 0.002 0.000 0.254 33 G HA3 -0.316 3.645 3.960 0.002 0.000 0.254 33 G C 0.085 174.978 174.900 -0.012 0.000 0.981 33 G CA 0.443 45.536 45.100 -0.011 0.000 0.670 33 G HN 0.507 nan 8.290 nan 0.000 0.528 34 K N -0.048 120.344 120.400 -0.014 0.000 2.259 34 K HA 0.694 5.015 4.320 0.002 0.000 0.249 34 K C 0.383 176.972 176.600 -0.018 0.000 0.942 34 K CA -0.956 55.323 56.287 -0.014 0.000 0.816 34 K CB 1.764 34.256 32.500 -0.013 0.000 1.155 34 K HN 0.418 nan 8.250 nan 0.000 0.428 35 I N -0.855 119.704 120.570 -0.018 0.000 2.321 35 I HA 0.398 4.569 4.170 0.002 0.000 0.291 35 I C -0.807 175.297 176.117 -0.021 0.000 0.998 35 I CA -0.591 60.696 61.300 -0.021 0.000 1.227 35 I CB 1.075 39.063 38.000 -0.019 0.000 1.368 35 I HN 0.246 nan 8.210 nan 0.000 0.466 36 K N 6.976 127.361 120.400 -0.026 0.000 2.414 36 K HA 0.357 4.678 4.320 0.002 0.000 0.251 36 K C -2.019 174.565 176.600 -0.028 0.000 1.037 36 K CA -1.472 54.799 56.287 -0.026 0.000 0.980 36 K CB 1.430 33.911 32.500 -0.031 0.000 1.280 36 K HN 0.378 nan 8.250 nan 0.000 0.451 37 P HA -0.280 nan 4.420 nan 0.000 0.217 37 P C 1.051 178.338 177.300 -0.021 0.000 1.148 37 P CA 1.215 64.303 63.100 -0.019 0.000 0.834 37 P CB 0.289 31.980 31.700 -0.014 0.000 0.783 38 A N -0.172 122.634 122.820 -0.023 0.000 1.902 38 A HA -0.246 4.075 4.320 0.002 0.000 0.217 38 A C 2.193 179.754 177.584 -0.037 0.000 1.181 38 A CA 1.717 53.738 52.037 -0.026 0.000 0.623 38 A CB -1.157 17.826 19.000 -0.027 0.000 0.818 38 A HN 0.187 nan 8.150 nan 0.000 0.443 39 E N -0.391 119.781 120.200 -0.048 0.000 2.077 39 E HA -0.168 4.183 4.350 0.002 0.000 0.193 39 E C 1.895 178.456 176.600 -0.065 0.000 0.989 39 E CA 1.170 57.529 56.400 -0.069 0.000 0.800 39 E CB -0.226 29.429 29.700 -0.075 0.000 0.746 39 E HN 0.558 nan 8.360 nan 0.000 0.452 40 I N 1.024 121.566 120.570 -0.047 0.000 2.226 40 I HA -0.219 3.953 4.170 0.002 0.000 0.245 40 I C 2.474 178.582 176.117 -0.015 0.000 1.100 40 I CA 1.105 62.383 61.300 -0.036 0.000 1.374 40 I CB -1.561 36.422 38.000 -0.029 0.000 1.057 40 I HN 0.015 nan 8.210 nan 0.000 0.413 41 A N 0.784 123.599 122.820 -0.009 0.000 1.898 41 A HA -0.114 4.207 4.320 0.002 0.000 0.216 41 A C 2.555 180.151 177.584 0.021 0.000 1.181 41 A CA 1.687 53.728 52.037 0.008 0.000 0.620 41 A CB -0.932 18.070 19.000 0.003 0.000 0.819 41 A HN 0.241 nan 8.150 nan 0.000 0.442 42 V N -0.085 119.830 119.914 0.000 0.000 2.343 42 V HA -0.332 3.789 4.120 0.002 0.000 0.247 42 V C 2.562 178.686 176.094 0.050 0.000 1.051 42 V CA 2.245 64.549 62.300 0.006 0.000 1.036 42 V CB -0.752 31.043 31.823 -0.046 0.000 0.654 42 V HN 0.704 nan 8.190 nan 0.000 0.451 43 M N 0.897 120.503 119.600 0.009 0.000 2.073 43 M HA -0.243 4.238 4.480 0.002 0.000 0.258 43 M C 2.391 178.815 176.300 0.206 0.000 1.070 43 M CA 2.862 58.197 55.300 0.057 0.000 1.103 43 M CB -0.423 32.151 32.600 -0.042 0.000 1.321 43 M HN 0.633 nan 8.290 nan 0.000 0.405 44 T N -2.023 112.607 114.554 0.127 0.000 2.857 44 T HA -0.127 4.225 4.350 0.002 0.000 0.266 44 T C 1.881 176.708 174.700 0.211 0.000 1.048 44 T CA 1.233 63.435 62.100 0.170 0.000 1.139 44 T CB -0.554 68.375 68.868 0.101 0.000 0.874 44 T HN 0.485 nan 8.240 nan 0.000 0.455 45 R N 1.099 121.689 120.500 0.151 0.000 2.073 45 R HA -0.088 4.253 4.340 0.002 0.000 0.234 45 R C 2.373 178.770 176.300 0.161 0.000 1.134 45 R CA 1.539 57.713 56.100 0.123 0.000 0.952 45 R CB -0.136 30.210 30.300 0.077 0.000 0.850 45 R HN 0.328 nan 8.270 nan 0.000 0.433 46 E N -0.019 120.316 120.200 0.225 0.000 2.274 46 E HA -0.163 4.188 4.350 0.002 0.000 0.194 46 E C 1.615 178.400 176.600 0.309 0.000 0.996 46 E CA 0.471 57.028 56.400 0.262 0.000 0.840 46 E CB -0.254 29.643 29.700 0.328 0.000 0.772 46 E HN 0.304 nan 8.360 nan 0.000 0.491 47 F N 1.866 121.921 119.950 0.173 0.000 2.202 47 F HA -0.177 4.351 4.527 0.001 0.000 0.301 47 F C 2.057 177.927 175.800 0.117 0.000 1.082 47 F CA 1.103 59.132 58.000 0.048 0.000 1.313 47 F CB -0.195 38.806 39.000 0.002 0.000 1.024 47 F HN -0.061 nan 8.300 nan 0.000 0.495 48 M N -0.305 119.330 119.600 0.058 0.000 2.267 48 M HA -0.192 4.289 4.480 0.002 0.000 0.263 48 M C 1.929 178.191 176.300 -0.064 0.000 1.063 48 M CA 1.303 56.569 55.300 -0.058 0.000 1.090 48 M CB -0.932 31.672 32.600 0.007 0.000 1.392 48 M HN 0.112 nan 8.290 nan 0.000 0.422 49 R N -0.307 120.170 120.500 -0.038 0.000 2.293 49 R HA -0.067 4.274 4.340 0.002 0.000 0.219 49 R C 1.449 177.646 176.300 -0.172 0.000 1.091 49 R CA 0.907 56.956 56.100 -0.086 0.000 1.004 49 R CB -0.468 29.777 30.300 -0.093 0.000 0.865 49 R HN 0.348 nan 8.270 nan 0.000 0.469 50 F N 0.012 119.854 119.950 -0.179 0.000 2.811 50 F HA 0.143 4.671 4.527 0.002 0.000 0.301 50 F C 1.474 177.155 175.800 -0.199 0.000 1.151 50 F CA 0.816 58.646 58.000 -0.283 0.000 1.412 50 F CB 0.359 38.964 39.000 -0.658 0.000 1.113 50 F HN 0.195 nan 8.300 nan 0.000 0.579 51 G N 1.355 110.127 108.800 -0.047 0.000 2.173 51 G HA2 -0.167 3.794 3.960 0.002 0.000 0.174 51 G HA3 -0.167 3.794 3.960 0.002 0.000 0.174 51 G C 0.021 174.886 174.900 -0.058 0.000 1.025 51 G CA -0.040 45.043 45.100 -0.029 0.000 0.706 51 G HN 0.263 nan 8.290 nan 0.000 0.499 52 I N -2.125 118.372 120.570 -0.122 0.000 2.750 52 I HA 0.755 4.926 4.170 0.002 0.000 0.308 52 I C 0.165 176.238 176.117 -0.074 0.000 1.016 52 I CA -1.507 59.725 61.300 -0.114 0.000 1.098 52 I CB 1.621 39.506 38.000 -0.191 0.000 1.279 52 I HN -0.095 nan 8.210 nan 0.000 0.454 53 L N 2.539 123.736 121.223 -0.044 0.000 2.395 53 L HA 0.177 4.518 4.340 0.002 0.000 0.269 53 L C 1.567 178.430 176.870 -0.011 0.000 1.133 53 L CA 0.178 55.005 54.840 -0.022 0.000 0.812 53 L CB 1.498 43.550 42.059 -0.011 0.000 1.125 53 L HN 0.858 nan 8.230 nan 0.000 0.452 54 Q N 1.120 120.922 119.800 0.002 0.000 2.152 54 Q HA -0.237 4.104 4.340 0.002 0.000 0.206 54 Q C 1.006 177.022 176.000 0.026 0.000 0.985 54 Q CA 2.480 58.294 55.803 0.019 0.000 0.863 54 Q CB 0.215 28.965 28.738 0.020 0.000 0.904 54 Q HN 0.834 nan 8.270 nan 0.000 0.422 55 D N -1.415 118.996 120.400 0.018 0.000 2.363 55 D HA -0.126 4.515 4.640 0.002 0.000 0.226 55 D C 1.165 177.479 176.300 0.023 0.000 1.020 55 D CA 0.485 54.497 54.000 0.020 0.000 0.892 55 D CB 0.053 40.862 40.800 0.014 0.000 0.900 55 D HN 0.332 nan 8.370 nan 0.000 0.531 56 Q N -0.050 119.763 119.800 0.022 0.000 2.396 56 Q HA 0.101 4.442 4.340 0.002 0.000 0.209 56 Q C 1.863 177.897 176.000 0.057 0.000 0.906 56 Q CA 0.006 55.825 55.803 0.027 0.000 0.927 56 Q CB 0.570 29.312 28.738 0.006 0.000 1.069 56 Q HN 0.206 nan 8.270 nan 0.000 0.523 57 V N 1.604 121.562 119.914 0.074 0.000 2.295 57 V HA -0.267 3.854 4.120 0.002 0.000 0.246 57 V C 1.627 177.795 176.094 0.124 0.000 1.049 57 V CA 2.009 64.400 62.300 0.151 0.000 1.024 57 V CB -0.314 31.610 31.823 0.167 0.000 0.648 57 V HN 0.343 nan 8.190 nan 0.000 0.447 58 D N -0.110 120.334 120.400 0.075 0.000 2.117 58 D HA -0.117 4.524 4.640 0.002 0.000 0.197 58 D C 2.085 178.411 176.300 0.044 0.000 0.987 58 D CA 1.250 55.280 54.000 0.051 0.000 0.829 58 D CB -0.099 40.722 40.800 0.035 0.000 0.961 58 D HN 0.347 nan 8.370 nan 0.000 0.460 59 L N 0.166 121.417 121.223 0.046 0.000 2.240 59 L HA -0.030 4.311 4.340 0.002 0.000 0.211 59 L C 2.452 179.350 176.870 0.046 0.000 1.106 59 L CA 0.194 55.057 54.840 0.038 0.000 0.793 59 L CB -0.084 41.994 42.059 0.032 0.000 0.927 59 L HN 0.015 nan 8.230 nan 0.000 0.446 60 L N -0.664 120.605 121.223 0.076 0.000 2.109 60 L HA -0.193 4.148 4.340 0.002 0.000 0.207 60 L C 2.416 179.316 176.870 0.051 0.000 1.086 60 L CA 0.998 55.896 54.840 0.097 0.000 0.760 60 L CB -0.210 41.977 42.059 0.213 0.000 0.910 60 L HN 0.252 nan 8.230 nan 0.000 0.437 61 L N -0.445 120.800 121.223 0.036 0.000 2.093 61 L HA -0.223 4.118 4.340 0.002 0.000 0.208 61 L C 2.599 179.458 176.870 -0.018 0.000 1.085 61 L CA 1.291 56.117 54.840 -0.024 0.000 0.755 61 L CB -0.234 41.814 42.059 -0.018 0.000 0.904 61 L HN 0.194 nan 8.230 nan 0.000 0.435 62 K N -0.476 119.925 120.400 0.002 0.000 2.103 62 K HA -0.092 4.229 4.320 0.002 0.000 0.204 62 K C 2.109 178.710 176.600 0.001 0.000 1.052 62 K CA 1.005 57.292 56.287 0.001 0.000 0.945 62 K CB -0.028 32.477 32.500 0.009 0.000 0.722 62 K HN 0.279 nan 8.250 nan 0.000 0.443 63 A N 0.938 123.763 122.820 0.008 0.000 1.972 63 A HA -0.164 4.157 4.320 0.002 0.000 0.219 63 A C 2.025 179.608 177.584 -0.002 0.000 1.169 63 A CA 2.036 54.078 52.037 0.008 0.000 0.635 63 A CB -0.630 18.382 19.000 0.020 0.000 0.810 63 A HN 0.458 nan 8.150 nan 0.000 0.446 64 S N 0.459 116.150 115.700 -0.015 0.000 2.419 64 S HA -0.180 4.291 4.470 0.002 0.000 0.233 64 S C 1.178 175.764 174.600 -0.023 0.000 1.016 64 S CA 1.389 59.571 58.200 -0.029 0.000 0.974 64 S CB -0.511 62.651 63.200 -0.063 0.000 0.786 64 S HN 0.577 nan 8.310 nan 0.000 0.492 65 D N 1.936 122.325 120.400 -0.019 0.000 2.312 65 D HA -0.013 4.628 4.640 0.002 0.000 0.211 65 D C 1.902 178.196 176.300 -0.009 0.000 0.964 65 D CA 1.262 55.253 54.000 -0.015 0.000 0.877 65 D CB -0.246 40.547 40.800 -0.013 0.000 0.924 65 D HN 0.725 nan 8.370 nan 0.000 0.515 66 S N 0.129 115.826 115.700 -0.005 0.000 2.575 66 S HA 0.104 4.575 4.470 0.002 0.000 0.215 66 S C 0.830 175.429 174.600 -0.001 0.000 0.966 66 S CA -0.598 57.601 58.200 -0.002 0.000 0.911 66 S CB -0.510 62.691 63.200 0.001 0.000 0.780 66 S HN 0.303 nan 8.310 nan 0.000 0.514 67 I N -1.672 118.896 120.570 -0.003 0.000 2.603 67 I HA 0.645 4.816 4.170 0.002 0.000 0.300 67 I C -0.546 175.570 176.117 -0.003 0.000 1.017 67 I CA -1.088 60.211 61.300 -0.001 0.000 1.098 67 I CB 1.292 39.293 38.000 0.001 0.000 1.279 67 I HN -0.250 nan 8.210 nan 0.000 0.437 68 E N 3.361 123.561 120.200 -0.000 0.000 2.373 68 E HA 0.150 4.501 4.350 0.002 0.000 0.267 68 E C 0.960 177.560 176.600 -0.000 0.000 1.032 68 E CA 0.291 56.691 56.400 -0.000 0.000 0.889 68 E CB 1.563 31.264 29.700 0.002 0.000 0.984 68 E HN 0.840 nan 8.360 nan 0.000 0.425 69 A N 3.143 125.962 122.820 -0.002 0.000 1.948 69 A HA -0.244 4.077 4.320 0.002 0.000 0.220 69 A C 2.126 179.713 177.584 0.005 0.000 1.177 69 A CA 2.285 54.322 52.037 -0.001 0.000 0.636 69 A CB -0.541 18.458 19.000 -0.002 0.000 0.815 69 A HN 0.628 nan 8.150 nan 0.000 0.449 70 S N -0.815 114.889 115.700 0.006 0.000 2.402 70 S HA -0.212 4.259 4.470 0.002 0.000 0.229 70 S C 1.931 176.538 174.600 0.012 0.000 1.021 70 S CA 1.428 59.634 58.200 0.009 0.000 0.974 70 S CB -0.319 62.885 63.200 0.008 0.000 0.800 70 S HN 0.576 nan 8.310 nan 0.000 0.484 71 Q N 2.178 121.985 119.800 0.011 0.000 2.123 71 Q HA 0.252 4.593 4.340 0.002 0.000 0.199 71 Q C 2.102 178.112 176.000 0.018 0.000 0.966 71 Q CA 1.551 57.362 55.803 0.014 0.000 0.845 71 Q CB -0.938 27.807 28.738 0.011 0.000 0.907 71 Q HN 0.593 nan 8.270 nan 0.000 0.439 72 A N -0.323 122.506 122.820 0.015 0.000 1.902 72 A HA -0.127 4.194 4.320 0.002 0.000 0.217 72 A C 2.248 179.850 177.584 0.029 0.000 1.181 72 A CA 1.646 53.694 52.037 0.018 0.000 0.623 72 A CB -0.916 18.088 19.000 0.006 0.000 0.818 72 A HN 0.264 nan 8.150 nan 0.000 0.443 73 V N -0.003 119.927 119.914 0.026 0.000 2.255 73 V HA -0.307 3.814 4.120 0.002 0.000 0.247 73 V C 3.090 179.205 176.094 0.035 0.000 1.051 73 V CA 2.131 64.450 62.300 0.032 0.000 1.018 73 V CB -1.432 30.406 31.823 0.026 0.000 0.641 73 V HN 0.635 nan 8.190 nan 0.000 0.445 74 A N -0.324 122.514 122.820 0.029 0.000 1.927 74 A HA -0.244 4.077 4.320 0.002 0.000 0.220 74 A C 2.232 179.838 177.584 0.037 0.000 1.185 74 A CA 2.292 54.347 52.037 0.029 0.000 0.639 74 A CB -0.670 18.343 19.000 0.023 0.000 0.820 74 A HN 0.526 nan 8.150 nan 0.000 0.451 75 L N -0.671 120.576 121.223 0.040 0.000 2.093 75 L HA -0.152 4.190 4.340 0.002 0.000 0.208 75 L C 2.342 179.254 176.870 0.070 0.000 1.085 75 L CA 0.644 55.515 54.840 0.051 0.000 0.755 75 L CB -0.360 41.729 42.059 0.050 0.000 0.904 75 L HN 0.331 nan 8.230 nan 0.000 0.435 76 I N 0.001 120.615 120.570 0.074 0.000 2.333 76 I HA -0.136 4.035 4.170 0.002 0.000 0.246 76 I C 2.805 178.975 176.117 0.089 0.000 1.106 76 I CA 1.337 62.696 61.300 0.099 0.000 1.411 76 I CB -1.543 36.516 38.000 0.097 0.000 1.082 76 I HN 0.122 nan 8.210 nan 0.000 0.420 77 A N 1.633 124.493 122.820 0.066 0.000 2.024 77 A HA -0.204 4.117 4.320 0.002 0.000 0.220 77 A C 2.222 179.836 177.584 0.051 0.000 1.164 77 A CA 1.590 53.660 52.037 0.055 0.000 0.643 77 A CB -0.680 18.345 19.000 0.041 0.000 0.806 77 A HN 0.597 nan 8.150 nan 0.000 0.451 78 R N -1.209 119.321 120.500 0.050 0.000 2.334 78 R HA 0.340 4.681 4.340 0.002 0.000 0.220 78 R C 0.169 176.495 176.300 0.043 0.000 0.917 78 R CA -0.179 55.945 56.100 0.040 0.000 1.073 78 R CB -0.277 30.042 30.300 0.032 0.000 1.056 78 R HN 0.418 nan 8.270 nan 0.000 0.506 79 M N 2.783 122.420 119.600 0.062 0.000 2.228 79 M HA 0.077 4.558 4.480 0.002 0.000 0.326 79 M C 0.125 176.455 176.300 0.049 0.000 1.122 79 M CA -0.351 54.986 55.300 0.061 0.000 1.161 79 M CB 0.765 33.431 32.600 0.110 0.000 1.437 79 M HN 0.185 nan 8.290 nan 0.000 0.465 80 D N 1.573 121.990 120.400 0.028 0.000 2.361 80 D HA -0.031 4.610 4.640 0.002 0.000 0.239 80 D C 0.223 176.553 176.300 0.049 0.000 1.200 80 D CA -0.202 53.813 54.000 0.024 0.000 0.915 80 D CB 0.791 41.590 40.800 -0.002 0.000 1.170 80 D HN 0.498 nan 8.370 nan 0.000 0.444 81 E N 0.595 120.822 120.200 0.046 0.000 2.153 81 E HA -0.214 4.137 4.350 0.002 0.000 0.194 81 E C 1.722 178.374 176.600 0.086 0.000 0.988 81 E CA 1.022 57.460 56.400 0.064 0.000 0.811 81 E CB -0.192 29.537 29.700 0.049 0.000 0.746 81 E HN 0.747 nan 8.360 nan 0.000 0.466 82 E N 1.170 121.410 120.200 0.067 0.000 2.051 82 E HA -0.157 4.194 4.350 0.002 0.000 0.192 82 E C 2.115 178.802 176.600 0.144 0.000 0.991 82 E CA 1.116 57.565 56.400 0.082 0.000 0.799 82 E CB 0.086 29.804 29.700 0.030 0.000 0.748 82 E HN 0.073 nan 8.360 nan 0.000 0.449 83 R N 0.147 120.724 120.500 0.128 0.000 2.092 83 R HA -0.039 4.302 4.340 0.002 0.000 0.231 83 R C 2.447 178.965 176.300 0.363 0.000 1.119 83 R CA 1.397 57.647 56.100 0.249 0.000 0.970 83 R CB -0.106 30.257 30.300 0.105 0.000 0.864 83 R HN 0.102 nan 8.270 nan 0.000 0.440 84 K N 0.821 121.369 120.400 0.247 0.000 2.063 84 K HA -0.222 4.099 4.320 0.002 0.000 0.208 84 K C 2.098 178.853 176.600 0.258 0.000 1.048 84 K CA 1.509 57.937 56.287 0.235 0.000 0.928 84 K CB -0.107 32.486 32.500 0.154 0.000 0.713 84 K HN 0.078 nan 8.250 nan 0.000 0.442 85 K N 0.243 120.785 120.400 0.237 0.000 2.057 85 K HA -0.215 4.106 4.320 0.002 0.000 0.207 85 K C 2.070 178.844 176.600 0.290 0.000 1.049 85 K CA 1.421 57.845 56.287 0.229 0.000 0.931 85 K CB -0.208 32.403 32.500 0.185 0.000 0.714 85 K HN 0.139 nan 8.250 nan 0.000 0.440 86 Y N 0.874 121.300 120.300 0.211 0.000 2.200 86 Y HA -0.213 4.339 4.550 0.003 0.000 0.290 86 Y C 2.020 178.126 175.900 0.342 0.000 1.137 86 Y CA 1.400 59.627 58.100 0.212 0.000 1.163 86 Y CB 0.083 38.671 38.460 0.214 0.000 0.988 86 Y HN -0.142 nan 8.280 nan 0.000 0.518 87 V N 0.004 120.249 119.914 0.552 0.000 2.343 87 V HA -0.358 3.763 4.120 0.002 0.000 0.247 87 V C 2.570 178.908 176.094 0.407 0.000 1.051 87 V CA 1.780 64.389 62.300 0.515 0.000 1.036 87 V CB -1.518 30.543 31.823 0.397 0.000 0.654 87 V HN 0.541 nan 8.190 nan 0.000 0.451 88 A N -0.159 122.869 122.820 0.346 0.000 1.940 88 A HA -0.211 4.111 4.320 0.002 0.000 0.219 88 A C 2.469 180.295 177.584 0.403 0.000 1.176 88 A CA 2.287 54.566 52.037 0.405 0.000 0.631 88 A CB -0.649 18.550 19.000 0.331 0.000 0.814 88 A HN 0.536 nan 8.150 nan 0.000 0.446 89 S N -1.567 114.276 115.700 0.238 0.000 2.368 89 S HA -0.146 4.325 4.470 0.002 0.000 0.224 89 S C 1.843 176.427 174.600 -0.027 0.000 1.029 89 S CA 1.336 59.590 58.200 0.090 0.000 0.988 89 S CB -0.586 62.602 63.200 -0.020 0.000 0.838 89 S HN 0.723 nan 8.310 nan 0.000 0.462 90 Y N 2.495 122.734 120.300 -0.103 0.000 2.128 90 Y HA -0.089 4.462 4.550 0.002 0.000 0.284 90 Y C 1.828 177.666 175.900 -0.103 0.000 1.154 90 Y CA 1.198 59.258 58.100 -0.067 0.000 1.149 90 Y CB -0.619 37.951 38.460 0.183 0.000 0.976 90 Y HN 0.136 nan 8.280 nan 0.000 0.505 91 L N -0.488 120.603 121.223 -0.220 0.000 2.141 91 L HA -0.126 4.215 4.340 0.002 0.000 0.209 91 L C 2.673 179.085 176.870 -0.763 0.000 1.094 91 L CA 1.227 55.823 54.840 -0.407 0.000 0.763 91 L CB -1.065 40.980 42.059 -0.023 0.000 0.908 91 L HN 0.411 nan 8.230 nan 0.000 0.437 92 G N -0.284 107.882 108.800 -1.057 0.000 2.421 92 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 92 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 92 G C 1.586 175.898 174.900 -0.980 0.000 1.143 92 G CA 0.924 44.886 45.100 -1.897 0.000 0.784 92 G HN 0.345 nan 8.290 nan 0.000 0.541 93 V N -1.291 118.276 119.914 -0.579 0.000 2.951 93 V HA 0.166 4.287 4.120 0.002 0.000 0.255 93 V C 2.473 178.373 176.094 -0.324 0.000 1.088 93 V CA 0.639 62.721 62.300 -0.364 0.000 1.109 93 V CB -0.357 31.336 31.823 -0.218 0.000 0.724 93 V HN 0.314 nan 8.190 nan 0.000 0.471 94 I N 0.195 120.520 120.570 -0.408 0.000 2.163 94 I HA -0.237 3.934 4.170 0.002 0.000 0.243 94 I C 2.603 178.574 176.117 -0.244 0.000 1.085 94 I CA 2.412 63.514 61.300 -0.331 0.000 1.347 94 I CB -0.144 37.604 38.000 -0.420 0.000 1.044 94 I HN 0.283 nan 8.210 nan 0.000 0.408 95 M N -0.048 119.390 119.600 -0.270 0.000 2.495 95 M HA 0.193 4.674 4.480 0.002 0.000 0.237 95 M C 0.808 177.015 176.300 -0.154 0.000 1.131 95 M CA -0.212 54.978 55.300 -0.182 0.000 1.032 95 M CB 0.092 32.603 32.600 -0.148 0.000 1.513 95 M HN 0.119 nan 8.290 nan 0.000 0.488 96 A N 0.701 123.406 122.820 -0.190 0.000 2.407 96 A HA 0.416 4.737 4.320 0.002 0.000 0.248 96 A C 0.076 177.602 177.584 -0.096 0.000 1.082 96 A CA -0.005 51.949 52.037 -0.138 0.000 0.785 96 A CB 0.449 19.354 19.000 -0.159 0.000 1.020 96 A HN 0.191 nan 8.150 nan 0.000 0.489 97 S N 1.016 116.677 115.700 -0.065 0.000 2.779 97 S HA 0.488 4.959 4.470 0.002 0.000 0.293 97 S C -0.905 173.674 174.600 -0.035 0.000 1.150 97 S CA -0.370 57.801 58.200 -0.048 0.000 1.057 97 S CB 0.227 63.403 63.200 -0.040 0.000 1.021 97 S HN 0.753 nan 8.310 nan 0.000 0.485 98 D N 3.032 123.412 120.400 -0.033 0.000 2.800 98 D HA -0.154 4.487 4.640 0.002 0.000 0.232 98 D C 0.911 177.198 176.300 -0.023 0.000 1.137 98 D CA 2.094 56.080 54.000 -0.024 0.000 0.718 98 D CB -1.352 39.437 40.800 -0.017 0.000 1.084 98 D HN 1.275 nan 8.370 nan 0.000 0.432 99 G N -0.715 108.066 108.800 -0.032 0.000 2.148 99 G HA2 -0.287 3.674 3.960 0.002 0.000 0.254 99 G HA3 -0.287 3.674 3.960 0.002 0.000 0.254 99 G C -0.224 174.664 174.900 -0.019 0.000 0.981 99 G CA 0.417 45.499 45.100 -0.028 0.000 0.670 99 G HN 0.462 nan 8.290 nan 0.000 0.528 100 D N -0.444 119.943 120.400 -0.021 0.000 2.457 100 D HA 0.695 5.336 4.640 0.002 0.000 0.240 100 D C -0.207 176.084 176.300 -0.016 0.000 1.041 100 D CA -0.381 53.615 54.000 -0.008 0.000 0.861 100 D CB 2.165 42.964 40.800 -0.002 0.000 1.394 100 D HN 0.226 nan 8.370 nan 0.000 0.473 101 I N 1.552 122.126 120.570 0.007 0.000 2.498 101 I HA 0.165 4.336 4.170 0.002 0.000 0.290 101 I C -0.774 175.362 176.117 0.032 0.000 1.032 101 I CA -0.845 60.461 61.300 0.011 0.000 1.073 101 I CB 1.666 39.682 38.000 0.027 0.000 1.251 101 I HN 0.314 nan 8.210 nan 0.000 0.426 102 D N 4.898 125.311 120.400 0.022 0.000 2.377 102 D HA 0.065 4.706 4.640 0.002 0.000 0.245 102 D C 0.478 176.802 176.300 0.040 0.000 1.196 102 D CA -0.156 53.859 54.000 0.025 0.000 0.962 102 D CB 0.743 41.550 40.800 0.012 0.000 1.127 102 D HN 0.401 nan 8.370 nan 0.000 0.471 103 D N -0.303 120.117 120.400 0.033 0.000 2.178 103 D HA -0.134 4.507 4.640 0.002 0.000 0.202 103 D C 1.215 177.538 176.300 0.038 0.000 0.974 103 D CA 0.821 54.843 54.000 0.035 0.000 0.841 103 D CB -0.067 40.747 40.800 0.022 0.000 0.953 103 D HN 0.392 nan 8.370 nan 0.000 0.478 104 N N 1.139 119.857 118.700 0.031 0.000 2.171 104 N HA -0.105 4.636 4.740 0.002 0.000 0.184 104 N C 1.780 177.315 175.510 0.042 0.000 1.021 104 N CA 0.641 53.708 53.050 0.028 0.000 0.854 104 N CB -0.271 38.226 38.487 0.017 0.000 0.994 104 N HN 0.315 nan 8.380 nan 0.000 0.426 105 E N 0.814 121.041 120.200 0.046 0.000 2.077 105 E HA -0.137 4.214 4.350 0.002 0.000 0.193 105 E C 1.915 178.599 176.600 0.141 0.000 0.989 105 E CA 0.597 57.035 56.400 0.062 0.000 0.800 105 E CB -0.135 29.582 29.700 0.029 0.000 0.746 105 E HN 0.100 nan 8.360 nan 0.000 0.452 106 L N 0.684 121.999 121.223 0.154 0.000 2.046 106 L HA -0.137 4.204 4.340 0.002 0.000 0.208 106 L C 2.096 179.048 176.870 0.137 0.000 1.077 106 L CA 2.149 57.121 54.840 0.221 0.000 0.747 106 L CB -0.738 41.412 42.059 0.152 0.000 0.896 106 L HN 0.085 nan 8.230 nan 0.000 0.432 107 A N -0.606 122.260 122.820 0.077 0.000 1.933 107 A HA -0.153 4.168 4.320 0.002 0.000 0.218 107 A C 2.274 179.889 177.584 0.053 0.000 1.175 107 A CA 1.963 54.023 52.037 0.039 0.000 0.628 107 A CB -0.847 18.167 19.000 0.024 0.000 0.814 107 A HN 0.520 nan 8.150 nan 0.000 0.444 108 L N -2.489 118.785 121.223 0.085 0.000 2.056 108 L HA -0.170 4.171 4.340 0.002 0.000 0.207 108 L C 2.523 179.484 176.870 0.151 0.000 1.078 108 L CA 1.364 56.257 54.840 0.089 0.000 0.749 108 L CB -0.471 41.630 42.059 0.071 0.000 0.901 108 L HN 0.761 nan 8.230 nan 0.000 0.433 109 W N 1.038 122.324 121.300 -0.024 0.000 2.358 109 W HA -0.166 4.494 4.660 -0.001 0.000 0.303 109 W C 2.417 178.930 176.519 -0.010 0.000 1.208 109 W CA 1.847 59.178 57.345 -0.023 0.000 1.274 109 W CB -0.688 28.755 29.460 -0.029 0.000 1.138 109 W HN -0.024 nan 8.180 nan 0.000 0.515 110 T N 1.540 116.033 114.554 -0.101 0.000 2.737 110 T HA -0.231 4.120 4.350 0.002 0.000 0.265 110 T C 1.728 176.363 174.700 -0.108 0.000 1.038 110 T CA 1.702 63.666 62.100 -0.228 0.000 1.144 110 T CB -0.815 67.952 68.868 -0.168 0.000 0.866 110 T HN 0.144 nan 8.240 nan 0.000 0.434 111 L N 1.051 122.255 121.223 -0.032 0.000 2.017 111 L HA 0.065 4.406 4.340 0.002 0.000 0.208 111 L C 2.200 179.072 176.870 0.003 0.000 1.073 111 L CA 1.481 56.314 54.840 -0.012 0.000 0.745 111 L CB -0.681 41.381 42.059 0.005 0.000 0.894 111 L HN 0.257 nan 8.230 nan 0.000 0.432 112 I N -1.336 119.255 120.570 0.035 0.000 2.226 112 I HA -0.309 3.862 4.170 0.002 0.000 0.245 112 I C 2.328 178.474 176.117 0.049 0.000 1.100 112 I CA 1.518 62.851 61.300 0.055 0.000 1.374 112 I CB -0.090 37.966 38.000 0.093 0.000 1.057 112 I HN 0.300 nan 8.210 nan 0.000 0.413 113 S N 0.074 115.789 115.700 0.026 0.000 2.359 113 S HA -0.218 4.253 4.470 0.002 0.000 0.224 113 S C 1.887 176.475 174.600 -0.019 0.000 1.035 113 S CA 2.066 60.261 58.200 -0.008 0.000 1.018 113 S CB -0.590 62.523 63.200 -0.146 0.000 0.876 113 S HN 0.555 nan 8.310 nan 0.000 0.448 114 T N 3.010 117.540 114.554 -0.040 0.000 2.684 114 T HA -0.017 4.334 4.350 0.002 0.000 0.267 114 T C 1.727 176.424 174.700 -0.004 0.000 1.036 114 T CA 1.038 63.120 62.100 -0.029 0.000 1.148 114 T CB -0.434 68.413 68.868 -0.035 0.000 0.863 114 T HN 0.249 nan 8.240 nan 0.000 0.436 115 L N 0.199 121.425 121.223 0.005 0.000 2.141 115 L HA -0.051 4.290 4.340 0.002 0.000 0.209 115 L C 2.341 179.225 176.870 0.023 0.000 1.094 115 L CA 1.010 55.858 54.840 0.014 0.000 0.763 115 L CB -0.576 41.493 42.059 0.016 0.000 0.908 115 L HN 0.399 nan 8.230 nan 0.000 0.437 116 C N -0.095 119.226 119.300 0.034 0.000 2.697 116 C HA 0.285 4.746 4.460 0.002 0.000 0.267 116 C C 1.684 176.704 174.990 0.050 0.000 1.278 116 C CA 0.247 59.294 59.018 0.049 0.000 1.708 116 C CB -0.938 26.844 27.740 0.071 0.000 1.860 116 C HN 0.793 nan 8.230 nan 0.000 0.589 117 G N 1.472 110.293 108.800 0.034 0.000 2.221 117 G HA2 -0.238 3.723 3.960 0.002 0.000 0.265 117 G HA3 -0.238 3.723 3.960 0.002 0.000 0.265 117 G C -0.107 174.819 174.900 0.042 0.000 1.041 117 G CA 0.002 45.120 45.100 0.031 0.000 0.807 117 G HN 0.562 nan 8.290 nan 0.000 0.502 118 L N 0.748 121.999 121.223 0.046 0.000 2.399 118 L HA 0.515 4.856 4.340 0.002 0.000 0.266 118 L C -1.077 175.808 176.870 0.024 0.000 1.114 118 L CA -2.168 52.712 54.840 0.066 0.000 0.804 118 L CB 0.625 42.746 42.059 0.103 0.000 1.146 118 L HN 0.028 nan 8.230 nan 0.000 0.451 119 P HA 0.085 nan 4.420 nan 0.000 0.278 119 P C -0.553 176.717 177.300 -0.050 0.000 1.238 119 P CA -0.389 62.714 63.100 0.005 0.000 0.794 119 P CB 0.945 32.667 31.700 0.038 0.000 0.955 120 T N 0.819 115.317 114.554 -0.093 0.000 2.907 120 T HA 0.586 4.937 4.350 0.002 0.000 0.298 120 T C 0.235 174.864 174.700 -0.119 0.000 1.017 120 T CA -0.478 61.512 62.100 -0.183 0.000 1.118 120 T CB -0.077 68.685 68.868 -0.177 0.000 0.948 120 T HN 0.556 nan 8.240 nan 0.000 0.531 121 M N 1.203 120.702 119.600 -0.168 0.000 2.644 121 M HA 0.557 5.038 4.480 0.002 0.000 0.273 121 M C -0.207 176.100 176.300 0.011 0.000 1.253 121 M CA -1.098 54.194 55.300 -0.014 0.000 0.852 121 M CB 1.726 34.397 32.600 0.117 0.000 1.708 121 M HN 0.677 nan 8.290 nan 0.000 0.471 122 T N -1.139 113.477 114.554 0.104 0.000 2.788 122 T HA 0.272 4.623 4.350 0.002 0.000 0.287 122 T C 0.834 175.735 174.700 0.335 0.000 1.007 122 T CA -0.272 61.932 62.100 0.174 0.000 1.005 122 T CB 1.583 70.513 68.868 0.105 0.000 1.012 122 T HN 0.691 nan 8.240 nan 0.000 0.530 123 V N 2.021 122.126 119.914 0.318 0.000 2.515 123 V HA -0.066 4.055 4.120 0.002 0.000 0.250 123 V C 2.394 178.534 176.094 0.078 0.000 1.058 123 V CA 2.210 64.624 62.300 0.189 0.000 1.064 123 V CB -0.945 30.937 31.823 0.098 0.000 0.675 123 V HN 0.977 nan 8.190 nan 0.000 0.461 124 M N -0.024 119.624 119.600 0.081 0.000 2.065 124 M HA -0.245 4.236 4.480 0.002 0.000 0.259 124 M C 2.061 178.394 176.300 0.055 0.000 1.069 124 M CA 2.644 57.973 55.300 0.049 0.000 1.110 124 M CB -0.321 32.306 32.600 0.045 0.000 1.328 124 M HN 0.409 nan 8.290 nan 0.000 0.405 125 E N 0.158 120.409 120.200 0.085 0.000 2.110 125 E HA -0.182 4.169 4.350 0.002 0.000 0.193 125 E C 1.988 178.644 176.600 0.093 0.000 0.988 125 E CA 1.246 57.698 56.400 0.086 0.000 0.804 125 E CB -0.260 29.499 29.700 0.098 0.000 0.745 125 E HN 0.679 nan 8.360 nan 0.000 0.458 126 A N 1.140 124.037 122.820 0.128 0.000 1.865 126 A HA -0.214 4.107 4.320 0.002 0.000 0.217 126 A C 2.179 179.752 177.584 -0.020 0.000 1.191 126 A CA 1.374 53.453 52.037 0.071 0.000 0.623 126 A CB -0.676 18.328 19.000 0.007 0.000 0.826 126 A HN 0.176 nan 8.150 nan 0.000 0.444 127 I N 0.047 120.599 120.570 -0.030 0.000 2.361 127 I HA -0.232 3.939 4.170 0.002 0.000 0.251 127 I C 1.995 178.098 176.117 -0.023 0.000 1.133 127 I CA 0.985 62.258 61.300 -0.045 0.000 1.413 127 I CB -0.353 37.623 38.000 -0.040 0.000 1.073 127 I HN 0.326 nan 8.210 nan 0.000 0.424 128 N N 0.731 119.431 118.700 0.000 0.000 2.207 128 N HA -0.084 4.657 4.740 0.002 0.000 0.182 128 N C 1.531 177.051 175.510 0.016 0.000 1.020 128 N CA 0.900 53.956 53.050 0.011 0.000 0.858 128 N CB -0.469 38.032 38.487 0.023 0.000 0.991 128 N HN 0.341 nan 8.380 nan 0.000 0.427 129 N N 1.058 119.770 118.700 0.020 0.000 2.104 129 N HA -0.092 4.649 4.740 0.002 0.000 0.190 129 N C 1.553 177.062 175.510 -0.003 0.000 1.024 129 N CA 0.902 53.973 53.050 0.035 0.000 0.853 129 N CB -0.159 38.358 38.487 0.049 0.000 1.008 129 N HN 0.230 nan 8.380 nan 0.000 0.424 130 M N 0.886 120.437 119.600 -0.082 0.000 2.319 130 M HA -0.072 4.409 4.480 0.002 0.000 0.265 130 M C 1.817 178.093 176.300 -0.039 0.000 1.068 130 M CA 0.897 56.114 55.300 -0.137 0.000 1.118 130 M CB -0.738 31.766 32.600 -0.159 0.000 1.395 130 M HN 0.142 nan 8.290 nan 0.000 0.435 131 K N 1.814 122.205 120.400 -0.015 0.000 2.555 131 K HA -0.075 4.246 4.320 0.002 0.000 0.193 131 K C -0.393 176.219 176.600 0.020 0.000 1.032 131 K CA 0.569 56.857 56.287 0.002 0.000 1.004 131 K CB -0.011 32.489 32.500 -0.000 0.000 0.804 131 K HN 0.451 nan 8.250 nan 0.000 0.496 132 N N 0.000 118.725 118.700 0.041 0.000 1.763 132 N HA 0.000 4.741 4.740 0.002 0.000 0.220 132 N CA 0.000 53.078 53.050 0.046 0.000 0.885 132 N CB 0.000 38.528 38.487 0.069 0.000 1.341 132 N HN 0.000 nan 8.380 nan 0.000 0.667