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 2wut_1_A DATA FIRST_RESID -1 DATA SEQUENCE GMSNKFLGTW KLVSSENFDD YMKALGVGLA TRKLGNLAKP TVIISKKGDI DATA SEQUENCE ITIRTESTFK NTEISFKLGQ EFEETTADNR KTKSIVTLQR GSLNQVQRWD DATA SEQUENCE GKETTIKRKL VNGKMVAECK MKGVVCTRIY EKV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 -1 G C 0.000 174.932 174.900 0.054 0.000 0.946 -1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 0 M N 1.832 121.458 119.600 0.043 0.000 2.284 0 M HA 0.350 4.834 4.480 0.006 0.000 0.351 0 M C 0.965 177.360 176.300 0.158 0.000 1.443 0 M CA 0.006 55.347 55.300 0.069 0.000 1.031 0 M CB 0.448 33.035 32.600 -0.023 0.000 1.893 0 M HN 0.697 nan 8.290 nan 0.000 0.456 1 S N 3.988 119.854 115.700 0.278 0.000 2.552 1 S HA 0.008 4.481 4.470 0.006 0.000 0.289 1 S C 1.025 175.778 174.600 0.256 0.000 1.304 1 S CA -0.357 57.987 58.200 0.240 0.000 1.063 1 S CB 0.301 63.628 63.200 0.211 0.000 0.848 1 S HN 0.904 nan 8.310 nan 0.000 0.499 2 N N 4.158 122.946 118.700 0.147 0.000 2.443 2 N HA -0.064 4.679 4.740 0.006 0.000 0.184 2 N C 1.251 176.843 175.510 0.137 0.000 1.037 2 N CA 0.906 54.032 53.050 0.126 0.000 0.896 2 N CB -0.138 38.390 38.487 0.069 0.000 0.959 2 N HN 0.665 nan 8.380 nan 0.000 0.442 3 K N -0.417 120.050 120.400 0.112 0.000 2.360 3 K HA -0.059 4.264 4.320 0.006 0.000 0.201 3 K C 1.237 177.934 176.600 0.162 0.000 1.046 3 K CA 0.644 56.974 56.287 0.072 0.000 0.945 3 K CB -0.159 32.334 32.500 -0.012 0.000 0.750 3 K HN 0.139 nan 8.250 nan 0.000 0.464 4 F N 1.323 121.400 119.950 0.210 0.000 2.325 4 F HA -0.012 4.519 4.527 0.007 0.000 0.299 4 F C 0.874 176.900 175.800 0.376 0.000 1.090 4 F CA 0.417 58.592 58.000 0.293 0.000 1.392 4 F CB -0.102 38.973 39.000 0.125 0.000 1.053 4 F HN -0.131 nan 8.300 nan 0.000 0.521 5 L N 0.255 121.695 121.223 0.361 0.000 2.455 5 L HA 0.423 4.766 4.340 0.006 0.000 0.272 5 L C 0.759 177.689 176.870 0.100 0.000 1.174 5 L CA 0.318 55.284 54.840 0.209 0.000 0.869 5 L CB -0.315 41.808 42.059 0.107 0.000 1.130 5 L HN 0.314 nan 8.230 nan 0.000 0.474 6 G N 2.276 111.112 108.800 0.059 0.000 2.293 6 G HA2 -0.035 3.928 3.960 0.006 0.000 0.282 6 G HA3 -0.035 3.928 3.960 0.006 0.000 0.282 6 G C -1.000 173.807 174.900 -0.155 0.000 1.299 6 G CA -0.852 44.176 45.100 -0.119 0.000 1.018 6 G HN 0.412 nan 8.290 nan 0.000 0.478 7 T N 0.608 114.985 114.554 -0.294 0.000 2.794 7 T HA 0.618 4.972 4.350 0.006 0.000 0.280 7 T C -1.147 173.359 174.700 -0.324 0.000 0.987 7 T CA 0.173 62.170 62.100 -0.172 0.000 0.993 7 T CB 0.976 69.793 68.868 -0.086 0.000 0.939 7 T HN 0.479 nan 8.240 nan 0.000 0.449 8 W N 2.048 123.368 121.300 0.034 0.000 2.785 8 W HA 0.637 5.300 4.660 0.005 0.000 0.333 8 W C -0.107 176.530 176.519 0.195 0.000 1.062 8 W CA -0.967 56.430 57.345 0.087 0.000 1.233 8 W CB 1.491 30.953 29.460 0.004 0.000 1.413 8 W HN 0.345 nan 8.180 nan 0.000 0.489 9 K N 2.610 123.283 120.400 0.456 0.000 2.292 9 K HA 0.549 4.873 4.320 0.006 0.000 0.257 9 K C -1.165 175.572 176.600 0.227 0.000 0.940 9 K CA -0.796 55.681 56.287 0.317 0.000 0.811 9 K CB 1.207 33.796 32.500 0.148 0.000 1.120 9 K HN 0.499 nan 8.250 nan 0.000 0.428 10 L N 5.793 127.027 121.223 0.017 0.000 2.534 10 L HA 0.068 4.411 4.340 0.006 0.000 0.271 10 L C 0.468 177.198 176.870 -0.233 0.000 1.178 10 L CA 0.664 55.223 54.840 -0.468 0.000 0.907 10 L CB 0.792 42.583 42.059 -0.448 0.000 1.164 10 L HN 0.674 nan 8.230 nan 0.000 0.482 11 V N 0.914 120.683 119.914 -0.240 0.000 3.604 11 V HA 0.460 4.583 4.120 0.006 0.000 0.277 11 V C 0.504 176.523 176.094 -0.126 0.000 1.399 11 V CA 0.583 62.811 62.300 -0.120 0.000 1.034 11 V CB 0.083 31.877 31.823 -0.048 0.000 0.824 11 V HN 0.777 nan 8.190 nan 0.000 0.439 12 S N -0.491 115.096 115.700 -0.188 0.000 2.535 12 S HA 0.670 5.143 4.470 0.006 0.000 0.272 12 S C -1.138 173.352 174.600 -0.183 0.000 1.149 12 S CA 0.214 58.330 58.200 -0.141 0.000 0.888 12 S CB 2.009 65.153 63.200 -0.093 0.000 1.110 12 S HN 0.695 nan 8.310 nan 0.000 0.463 13 S N 2.774 118.397 115.700 -0.128 0.000 2.677 13 S HA 0.515 4.988 4.470 0.006 0.000 0.283 13 S C -1.819 172.764 174.600 -0.028 0.000 1.159 13 S CA -0.459 57.664 58.200 -0.127 0.000 1.001 13 S CB 1.267 64.357 63.200 -0.183 0.000 1.032 13 S HN 0.718 nan 8.310 nan 0.000 0.487 14 E N 3.891 124.089 120.200 -0.003 0.000 2.191 14 E HA 0.325 4.678 4.350 0.006 0.000 0.263 14 E C -0.273 176.376 176.600 0.081 0.000 0.881 14 E CA -0.189 56.232 56.400 0.034 0.000 0.757 14 E CB 0.904 30.611 29.700 0.012 0.000 1.147 14 E HN 0.843 nan 8.360 nan 0.000 0.414 15 N N 3.410 122.176 118.700 0.110 0.000 2.901 15 N HA -0.228 4.515 4.740 0.006 0.000 0.248 15 N C 0.081 175.727 175.510 0.226 0.000 1.044 15 N CA 0.774 53.904 53.050 0.134 0.000 0.847 15 N CB -1.773 36.776 38.487 0.103 0.000 1.127 15 N HN 0.518 nan 8.380 nan 0.000 0.562 16 F N 0.930 120.922 119.950 0.070 0.000 2.216 16 F HA 0.006 4.536 4.527 0.005 0.000 0.300 16 F C 2.103 177.992 175.800 0.147 0.000 1.085 16 F CA 1.885 59.959 58.000 0.122 0.000 1.326 16 F CB -0.412 38.639 39.000 0.085 0.000 1.027 16 F HN 0.233 nan 8.300 nan 0.000 0.497 17 D N -0.129 120.326 120.400 0.092 0.000 2.097 17 D HA -0.185 4.459 4.640 0.006 0.000 0.195 17 D C 1.800 178.076 176.300 -0.040 0.000 0.989 17 D CA 1.706 55.688 54.000 -0.029 0.000 0.827 17 D CB -0.190 40.623 40.800 0.020 0.000 0.966 17 D HN 0.150 nan 8.370 nan 0.000 0.456 18 D N -1.091 119.327 120.400 0.029 0.000 2.178 18 D HA -0.168 4.475 4.640 0.006 0.000 0.201 18 D C 1.663 177.988 176.300 0.042 0.000 0.980 18 D CA 0.592 54.611 54.000 0.032 0.000 0.842 18 D CB -0.408 40.426 40.800 0.058 0.000 0.948 18 D HN 0.355 nan 8.370 nan 0.000 0.472 19 Y N 0.974 121.252 120.300 -0.038 0.000 2.145 19 Y HA -0.158 4.395 4.550 0.005 0.000 0.286 19 Y C 2.305 178.137 175.900 -0.113 0.000 1.145 19 Y CA 1.462 59.542 58.100 -0.033 0.000 1.148 19 Y CB -0.306 38.181 38.460 0.045 0.000 0.981 19 Y HN -0.134 nan 8.280 nan 0.000 0.507 20 M N -0.049 119.351 119.600 -0.333 0.000 2.117 20 M HA -0.256 4.227 4.480 0.006 0.000 0.262 20 M C 2.102 178.249 176.300 -0.255 0.000 1.065 20 M CA 1.941 56.998 55.300 -0.405 0.000 1.114 20 M CB -0.276 32.060 32.600 -0.440 0.000 1.361 20 M HN 0.158 nan 8.290 nan 0.000 0.408 21 K N 0.276 120.577 120.400 -0.167 0.000 2.063 21 K HA -0.126 4.197 4.320 0.006 0.000 0.208 21 K C 2.026 178.568 176.600 -0.096 0.000 1.048 21 K CA 1.580 57.806 56.287 -0.101 0.000 0.928 21 K CB -0.332 32.133 32.500 -0.058 0.000 0.713 21 K HN 0.309 nan 8.250 nan 0.000 0.442 22 A N 1.059 123.809 122.820 -0.115 0.000 1.972 22 A HA -0.115 4.209 4.320 0.006 0.000 0.219 22 A C 1.939 179.470 177.584 -0.089 0.000 1.169 22 A CA 1.237 53.221 52.037 -0.089 0.000 0.635 22 A CB -0.521 18.438 19.000 -0.068 0.000 0.810 22 A HN 0.194 nan 8.150 nan 0.000 0.446 23 L N -1.436 119.677 121.223 -0.184 0.000 2.554 23 L HA 0.158 4.502 4.340 0.006 0.000 0.226 23 L C 1.662 178.524 176.870 -0.014 0.000 1.137 23 L CA 0.551 55.333 54.840 -0.098 0.000 0.863 23 L CB -0.246 41.642 42.059 -0.284 0.000 0.985 23 L HN 0.583 nan 8.230 nan 0.000 0.451 24 G N 0.023 108.800 108.800 -0.039 0.000 2.132 24 G HA2 -0.235 3.729 3.960 0.006 0.000 0.234 24 G HA3 -0.235 3.729 3.960 0.006 0.000 0.234 24 G C 0.186 175.066 174.900 -0.033 0.000 0.989 24 G CA -0.055 45.038 45.100 -0.013 0.000 0.676 24 G HN 0.082 nan 8.290 nan 0.000 0.522 25 V N 1.157 121.028 119.914 -0.070 0.000 2.572 25 V HA 0.545 4.668 4.120 0.006 0.000 0.291 25 V C 1.589 177.659 176.094 -0.040 0.000 1.039 25 V CA 0.355 62.618 62.300 -0.060 0.000 1.055 25 V CB 1.055 32.820 31.823 -0.096 0.000 0.969 25 V HN 0.710 nan 8.190 nan 0.000 0.482 26 G N 2.764 111.555 108.800 -0.015 0.000 2.634 26 G HA2 0.300 4.264 3.960 0.006 0.000 0.255 26 G HA3 0.300 4.264 3.960 0.006 0.000 0.255 26 G C 0.730 175.622 174.900 -0.013 0.000 1.205 26 G CA -0.443 44.651 45.100 -0.009 0.000 0.884 26 G HN 0.708 nan 8.290 nan 0.000 0.549 27 L N 1.607 122.821 121.223 -0.014 0.000 1.990 27 L HA -0.103 4.241 4.340 0.006 0.000 0.213 27 L C 2.954 179.810 176.870 -0.024 0.000 1.072 27 L CA 2.993 57.822 54.840 -0.019 0.000 0.755 27 L CB -0.799 41.251 42.059 -0.016 0.000 0.889 27 L HN 0.579 nan 8.230 nan 0.000 0.432 28 A N -1.935 120.873 122.820 -0.020 0.000 1.933 28 A HA -0.176 4.147 4.320 0.006 0.000 0.218 28 A C 2.236 179.783 177.584 -0.061 0.000 1.175 28 A CA 2.155 54.169 52.037 -0.039 0.000 0.628 28 A CB -1.147 17.837 19.000 -0.027 0.000 0.814 28 A HN 0.542 nan 8.150 nan 0.000 0.444 29 T N -0.273 114.279 114.554 -0.004 0.000 2.777 29 T HA -0.116 4.237 4.350 0.006 0.000 0.266 29 T C 2.033 176.749 174.700 0.026 0.000 1.040 29 T CA 1.394 63.528 62.100 0.058 0.000 1.141 29 T CB -0.227 68.737 68.868 0.160 0.000 0.868 29 T HN 0.500 nan 8.240 nan 0.000 0.444 30 R N 1.068 121.563 120.500 -0.008 0.000 2.096 30 R HA -0.009 4.335 4.340 0.006 0.000 0.235 30 R C 2.533 178.822 176.300 -0.018 0.000 1.127 30 R CA 1.072 57.153 56.100 -0.030 0.000 0.968 30 R CB -0.170 30.095 30.300 -0.057 0.000 0.861 30 R HN 0.395 nan 8.270 nan 0.000 0.440 31 K N 0.652 121.026 120.400 -0.043 0.000 2.063 31 K HA -0.118 4.205 4.320 0.006 0.000 0.208 31 K C 2.125 178.681 176.600 -0.073 0.000 1.048 31 K CA 1.240 57.498 56.287 -0.048 0.000 0.928 31 K CB -0.126 32.337 32.500 -0.062 0.000 0.713 31 K HN 0.160 nan 8.250 nan 0.000 0.442 32 L N -0.273 120.843 121.223 -0.178 0.000 2.109 32 L HA -0.057 4.286 4.340 0.006 0.000 0.207 32 L C 2.549 179.386 176.870 -0.055 0.000 1.086 32 L CA 1.075 55.741 54.840 -0.289 0.000 0.760 32 L CB -0.756 40.761 42.059 -0.902 0.000 0.910 32 L HN 0.339 nan 8.230 nan 0.000 0.437 33 G N 0.234 109.088 108.800 0.090 0.000 2.440 33 G HA2 -0.265 3.699 3.960 0.006 0.000 0.218 33 G HA3 -0.265 3.699 3.960 0.006 0.000 0.218 33 G C 1.364 176.486 174.900 0.371 0.000 1.154 33 G CA 0.663 45.962 45.100 0.333 0.000 0.767 33 G HN 0.322 nan 8.290 nan 0.000 0.552 34 N N 0.239 119.082 118.700 0.238 0.000 2.396 34 N HA 0.030 4.773 4.740 0.006 0.000 0.180 34 N C 2.091 177.679 175.510 0.130 0.000 1.028 34 N CA 0.445 53.636 53.050 0.235 0.000 0.893 34 N CB -0.016 38.559 38.487 0.146 0.000 0.967 34 N HN 0.306 nan 8.380 nan 0.000 0.440 35 L N 0.439 121.711 121.223 0.081 0.000 2.375 35 L HA 0.175 4.518 4.340 0.006 0.000 0.215 35 L C 0.900 177.800 176.870 0.051 0.000 1.108 35 L CA -0.227 54.638 54.840 0.042 0.000 0.830 35 L CB -0.160 41.902 42.059 0.005 0.000 0.959 35 L HN -0.030 nan 8.230 nan 0.000 0.457 36 A N 0.753 123.628 122.820 0.092 0.000 2.462 36 A HA 0.195 4.519 4.320 0.006 0.000 0.243 36 A C 0.132 177.742 177.584 0.043 0.000 1.076 36 A CA 0.223 52.320 52.037 0.099 0.000 0.773 36 A CB 0.077 19.186 19.000 0.182 0.000 1.010 36 A HN 0.223 nan 8.150 nan 0.000 0.493 37 K N 3.018 123.441 120.400 0.038 0.000 2.679 37 K HA 0.316 4.639 4.320 0.006 0.000 0.188 37 K C -2.885 173.742 176.600 0.045 0.000 1.055 37 K CA -1.351 54.938 56.287 0.004 0.000 1.006 37 K CB 1.232 33.730 32.500 -0.003 0.000 1.317 37 K HN 0.445 nan 8.250 nan 0.000 0.584 38 P HA 0.021 nan 4.420 nan 0.000 0.274 38 P C -0.356 177.061 177.300 0.195 0.000 1.237 38 P CA -0.349 62.830 63.100 0.132 0.000 0.793 38 P CB 0.729 32.522 31.700 0.155 0.000 0.977 39 T N -1.586 113.070 114.554 0.170 0.000 2.829 39 T HA 0.558 4.911 4.350 0.006 0.000 0.282 39 T C -0.421 174.383 174.700 0.173 0.000 0.990 39 T CA -0.668 61.549 62.100 0.194 0.000 1.028 39 T CB 0.532 69.477 68.868 0.128 0.000 0.951 39 T HN 0.048 nan 8.240 nan 0.000 0.460 40 V N 3.825 123.850 119.914 0.184 0.000 2.448 40 V HA 0.504 4.627 4.120 0.006 0.000 0.295 40 V C -0.578 175.620 176.094 0.173 0.000 1.025 40 V CA -0.852 61.500 62.300 0.088 0.000 0.859 40 V CB 1.246 32.974 31.823 -0.157 0.000 0.988 40 V HN 0.874 nan 8.190 nan 0.000 0.431 41 I N 6.206 126.850 120.570 0.123 0.000 2.382 41 I HA 0.489 4.662 4.170 0.006 0.000 0.286 41 I C -0.284 175.902 176.117 0.115 0.000 1.002 41 I CA 0.020 61.395 61.300 0.124 0.000 1.135 41 I CB 1.499 39.536 38.000 0.061 0.000 1.288 41 I HN 0.384 nan 8.210 nan 0.000 0.448 42 I N 5.891 126.565 120.570 0.173 0.000 2.354 42 I HA 0.571 4.745 4.170 0.006 0.000 0.292 42 I C 0.041 176.205 176.117 0.079 0.000 0.989 42 I CA -0.134 61.246 61.300 0.132 0.000 1.188 42 I CB 1.517 39.656 38.000 0.230 0.000 1.342 42 I HN 0.713 nan 8.210 nan 0.000 0.457 43 S N 5.589 121.291 115.700 0.004 0.000 2.685 43 S HA 0.727 5.200 4.470 0.006 0.000 0.282 43 S C -0.977 173.577 174.600 -0.077 0.000 1.159 43 S CA -0.925 57.262 58.200 -0.022 0.000 0.833 43 S CB 2.831 66.013 63.200 -0.030 0.000 1.151 43 S HN 0.630 nan 8.310 nan 0.000 0.485 44 K N 0.006 120.363 120.400 -0.072 0.000 2.543 44 K HA 0.463 4.787 4.320 0.006 0.000 0.255 44 K C -2.066 174.485 176.600 -0.082 0.000 0.934 44 K CA -0.509 55.716 56.287 -0.103 0.000 0.810 44 K CB 1.675 34.126 32.500 -0.082 0.000 1.315 44 K HN 0.727 nan 8.250 nan 0.000 0.433 45 K N 2.342 122.684 120.400 -0.098 0.000 2.604 45 K HA 0.355 4.679 4.320 0.006 0.000 0.247 45 K C 0.017 176.573 176.600 -0.073 0.000 0.956 45 K CA -0.157 56.086 56.287 -0.073 0.000 0.896 45 K CB 1.657 34.114 32.500 -0.071 0.000 1.131 45 K HN 0.938 nan 8.250 nan 0.000 0.440 46 G N 3.215 111.982 108.800 -0.055 0.000 2.591 46 G HA2 -0.377 3.586 3.960 0.006 0.000 0.298 46 G HA3 -0.377 3.586 3.960 0.006 0.000 0.298 46 G C 0.276 175.139 174.900 -0.060 0.000 1.195 46 G CA 0.706 45.777 45.100 -0.049 0.000 0.989 46 G HN 0.784 nan 8.290 nan 0.000 0.551 47 D N 0.598 120.960 120.400 -0.063 0.000 2.342 47 D HA 0.233 4.876 4.640 0.006 0.000 0.221 47 D C 1.001 177.228 176.300 -0.121 0.000 1.101 47 D CA -0.069 53.888 54.000 -0.072 0.000 0.837 47 D CB -0.219 40.555 40.800 -0.043 0.000 0.938 47 D HN 0.627 nan 8.370 nan 0.000 0.508 48 I N 1.358 121.837 120.570 -0.151 0.000 2.304 48 I HA 0.256 4.429 4.170 0.006 0.000 0.291 48 I C 0.193 176.106 176.117 -0.339 0.000 1.018 48 I CA -0.717 60.439 61.300 -0.240 0.000 1.260 48 I CB 1.153 39.039 38.000 -0.190 0.000 1.390 48 I HN -0.234 nan 8.210 nan 0.000 0.475 49 I N 5.751 125.962 120.570 -0.598 0.000 2.385 49 I HA 0.295 4.469 4.170 0.006 0.000 0.294 49 I C 0.108 175.725 176.117 -0.832 0.000 0.988 49 I CA -0.123 60.754 61.300 -0.705 0.000 1.265 49 I CB 1.625 39.105 38.000 -0.867 0.000 1.388 49 I HN 0.482 nan 8.210 nan 0.000 0.480 50 T N 6.871 121.162 114.554 -0.438 0.000 2.824 50 T HA 0.588 4.942 4.350 0.006 0.000 0.282 50 T C -0.267 174.363 174.700 -0.116 0.000 0.993 50 T CA -0.349 61.589 62.100 -0.270 0.000 0.967 50 T CB 1.144 69.916 68.868 -0.159 0.000 0.960 50 T HN 0.267 nan 8.240 nan 0.000 0.441 51 I N 3.287 123.855 120.570 -0.004 0.000 2.382 51 I HA 0.463 4.636 4.170 0.006 0.000 0.285 51 I C 0.141 176.288 176.117 0.050 0.000 1.007 51 I CA -0.738 60.597 61.300 0.058 0.000 1.142 51 I CB 1.403 39.480 38.000 0.127 0.000 1.289 51 I HN 0.300 nan 8.210 nan 0.000 0.453 52 R N 4.561 125.084 120.500 0.037 0.000 2.445 52 R HA 0.604 4.947 4.340 0.006 0.000 0.308 52 R C -1.093 175.233 176.300 0.044 0.000 0.961 52 R CA -0.250 55.871 56.100 0.036 0.000 0.862 52 R CB 1.629 31.945 30.300 0.025 0.000 1.144 52 R HN 0.515 nan 8.270 nan 0.000 0.447 53 T N 3.716 118.297 114.554 0.045 0.000 2.797 53 T HA 0.307 4.661 4.350 0.006 0.000 0.279 53 T C -0.961 173.773 174.700 0.056 0.000 0.991 53 T CA -0.656 61.478 62.100 0.057 0.000 0.979 53 T CB 1.417 70.322 68.868 0.061 0.000 0.943 53 T HN 0.554 nan 8.240 nan 0.000 0.444 54 E N 1.813 122.055 120.200 0.070 0.000 2.199 54 E HA 0.613 4.966 4.350 0.006 0.000 0.265 54 E C -0.681 175.967 176.600 0.080 0.000 0.882 54 E CA -0.742 55.696 56.400 0.063 0.000 0.759 54 E CB 1.727 31.460 29.700 0.056 0.000 1.148 54 E HN 0.707 nan 8.360 nan 0.000 0.412 55 S N 0.670 116.417 115.700 0.078 0.000 2.607 55 S HA 0.298 4.771 4.470 0.006 0.000 0.273 55 S C 0.647 175.311 174.600 0.108 0.000 1.148 55 S CA -0.707 57.555 58.200 0.102 0.000 0.833 55 S CB 1.567 64.849 63.200 0.136 0.000 1.130 55 S HN 0.291 nan 8.310 nan 0.000 0.470 56 T N 0.964 115.593 114.554 0.125 0.000 2.788 56 T HA -0.023 4.330 4.350 0.006 0.000 0.268 56 T C 1.181 176.000 174.700 0.198 0.000 1.044 56 T CA 1.772 63.948 62.100 0.128 0.000 1.139 56 T CB -0.602 68.331 68.868 0.107 0.000 0.867 56 T HN 0.556 nan 8.240 nan 0.000 0.454 57 F N 0.931 120.906 119.950 0.042 0.000 2.094 57 F HA 0.110 4.641 4.527 0.007 0.000 0.291 57 F C 0.513 176.337 175.800 0.041 0.000 1.109 57 F CA 0.391 58.416 58.000 0.042 0.000 1.221 57 F CB 0.472 39.503 39.000 0.052 0.000 1.014 57 F HN -0.145 nan 8.300 nan 0.000 0.473 58 K N 1.348 121.687 120.400 -0.100 0.000 2.501 58 K HA 0.273 4.596 4.320 0.006 0.000 0.252 58 K C -1.750 174.812 176.600 -0.064 0.000 0.934 58 K CA -0.713 55.440 56.287 -0.224 0.000 0.797 58 K CB 1.735 33.980 32.500 -0.424 0.000 1.270 58 K HN 0.050 nan 8.250 nan 0.000 0.431 59 N N 1.143 119.812 118.700 -0.051 0.000 2.417 59 N HA 0.455 5.199 4.740 0.006 0.000 0.300 59 N C -0.397 175.102 175.510 -0.017 0.000 1.102 59 N CA -0.289 52.754 53.050 -0.012 0.000 0.886 59 N CB 1.961 40.448 38.487 0.000 0.000 1.203 59 N HN 0.641 nan 8.380 nan 0.000 0.496 60 T N -2.485 112.073 114.554 0.006 0.000 2.883 60 T HA 0.647 5.000 4.350 0.006 0.000 0.296 60 T C -0.827 173.889 174.700 0.027 0.000 1.117 60 T CA -0.857 61.250 62.100 0.011 0.000 1.006 60 T CB 2.653 71.532 68.868 0.018 0.000 1.191 60 T HN 0.475 nan 8.240 nan 0.000 0.508 61 E N 0.832 121.053 120.200 0.036 0.000 2.347 61 E HA 0.547 4.901 4.350 0.006 0.000 0.285 61 E C -1.403 175.240 176.600 0.071 0.000 0.925 61 E CA -0.979 55.447 56.400 0.044 0.000 0.779 61 E CB 1.696 31.409 29.700 0.022 0.000 1.233 61 E HN 0.861 nan 8.360 nan 0.000 0.414 62 I N -0.117 120.510 120.570 0.096 0.000 2.608 62 I HA 0.710 4.884 4.170 0.006 0.000 0.295 62 I C -0.772 175.363 176.117 0.030 0.000 1.049 62 I CA -0.737 60.646 61.300 0.137 0.000 1.063 62 I CB 2.327 40.510 38.000 0.304 0.000 1.248 62 I HN 0.220 nan 8.210 nan 0.000 0.424 63 S N 4.832 120.475 115.700 -0.095 0.000 2.521 63 S HA 0.887 5.360 4.470 0.006 0.000 0.295 63 S C -0.910 173.443 174.600 -0.411 0.000 1.098 63 S CA -0.531 57.500 58.200 -0.282 0.000 0.999 63 S CB 1.579 64.660 63.200 -0.198 0.000 1.034 63 S HN 0.659 nan 8.310 nan 0.000 0.483 64 F N -0.375 119.283 119.950 -0.486 0.000 2.741 64 F HA 0.667 5.196 4.527 0.003 0.000 0.311 64 F C -1.323 174.309 175.800 -0.280 0.000 1.149 64 F CA -1.280 56.364 58.000 -0.594 0.000 0.930 64 F CB 0.979 39.329 39.000 -1.083 0.000 1.312 64 F HN 0.234 nan 8.300 nan 0.000 0.450 65 K N 2.125 122.554 120.400 0.050 0.000 2.164 65 K HA 0.589 4.912 4.320 0.006 0.000 0.258 65 K C -0.854 175.879 176.600 0.222 0.000 0.951 65 K CA -0.904 55.425 56.287 0.069 0.000 0.844 65 K CB 2.148 34.665 32.500 0.029 0.000 1.099 65 K HN 0.631 nan 8.250 nan 0.000 0.435 66 L N 1.710 123.045 121.223 0.187 0.000 2.578 66 L HA -0.080 4.263 4.340 0.006 0.000 0.279 66 L C 1.392 178.329 176.870 0.112 0.000 1.227 66 L CA 0.980 55.919 54.840 0.166 0.000 0.900 66 L CB -0.142 41.978 42.059 0.101 0.000 1.144 66 L HN 1.119 nan 8.230 nan 0.000 0.496 67 G N 2.158 111.016 108.800 0.096 0.000 2.179 67 G HA2 -0.261 3.702 3.960 0.006 0.000 0.260 67 G HA3 -0.261 3.702 3.960 0.006 0.000 0.260 67 G C 0.207 175.158 174.900 0.085 0.000 0.977 67 G CA -0.125 45.017 45.100 0.071 0.000 0.641 67 G HN 0.624 nan 8.290 nan 0.000 0.533 68 Q N 0.368 120.247 119.800 0.131 0.000 2.333 68 Q HA 0.478 4.821 4.340 0.006 0.000 0.265 68 Q C -0.144 175.990 176.000 0.223 0.000 0.989 68 Q CA -0.587 55.300 55.803 0.140 0.000 0.842 68 Q CB 1.966 30.778 28.738 0.124 0.000 1.262 68 Q HN 0.509 nan 8.270 nan 0.000 0.451 69 E N 3.115 123.403 120.200 0.147 0.000 2.384 69 E HA 0.207 4.560 4.350 0.006 0.000 0.266 69 E C -1.155 175.568 176.600 0.206 0.000 1.012 69 E CA -0.110 56.354 56.400 0.107 0.000 0.901 69 E CB 0.476 30.185 29.700 0.016 0.000 0.967 69 E HN 0.427 nan 8.360 nan 0.000 0.435 70 F N 0.919 120.881 119.950 0.020 0.000 2.629 70 F HA 0.521 5.049 4.527 0.002 0.000 0.316 70 F C -0.670 175.144 175.800 0.023 0.000 1.081 70 F CA -1.328 56.692 58.000 0.033 0.000 0.954 70 F CB 0.952 39.990 39.000 0.064 0.000 1.337 70 F HN 0.133 nan 8.300 nan 0.000 0.474 71 E N 1.727 122.009 120.200 0.135 0.000 2.289 71 E HA 0.197 4.551 4.350 0.006 0.000 0.278 71 E C -1.088 175.572 176.600 0.101 0.000 1.032 71 E CA -0.142 56.279 56.400 0.036 0.000 0.854 71 E CB 1.719 31.457 29.700 0.063 0.000 1.046 71 E HN 0.794 nan 8.360 nan 0.000 0.409 72 E N 1.604 121.787 120.200 -0.029 0.000 2.266 72 E HA 0.363 4.716 4.350 0.006 0.000 0.268 72 E C -1.247 175.340 176.600 -0.021 0.000 0.879 72 E CA -0.578 55.838 56.400 0.027 0.000 0.762 72 E CB 1.497 31.165 29.700 -0.055 0.000 1.199 72 E HN 0.173 nan 8.360 nan 0.000 0.422 73 T N 3.028 117.583 114.554 0.001 0.000 2.791 73 T HA 0.291 4.644 4.350 0.006 0.000 0.288 73 T C -0.084 174.585 174.700 -0.053 0.000 0.999 73 T CA -0.649 61.427 62.100 -0.041 0.000 0.952 73 T CB 1.118 69.972 68.868 -0.024 0.000 0.938 73 T HN 0.605 nan 8.240 nan 0.000 0.444 74 T N 0.434 114.924 114.554 -0.107 0.000 2.824 74 T HA 0.571 4.924 4.350 0.006 0.000 0.277 74 T C 1.833 176.481 174.700 -0.086 0.000 0.975 74 T CA -0.343 61.696 62.100 -0.101 0.000 0.966 74 T CB 0.791 69.552 68.868 -0.178 0.000 1.054 74 T HN 0.457 nan 8.240 nan 0.000 0.533 75 A N 0.835 123.621 122.820 -0.057 0.000 2.019 75 A HA -0.046 4.278 4.320 0.006 0.000 0.219 75 A C 1.798 179.316 177.584 -0.109 0.000 1.164 75 A CA 1.520 53.516 52.037 -0.068 0.000 0.644 75 A CB -0.856 18.143 19.000 -0.000 0.000 0.805 75 A HN 0.955 nan 8.150 nan 0.000 0.449 76 D N -2.123 118.219 120.400 -0.097 0.000 2.336 76 D HA 0.019 4.663 4.640 0.006 0.000 0.228 76 D C 0.346 176.577 176.300 -0.116 0.000 1.120 76 D CA 0.240 54.181 54.000 -0.098 0.000 0.839 76 D CB -0.639 40.104 40.800 -0.095 0.000 0.932 76 D HN 0.255 nan 8.370 nan 0.000 0.509 77 N N 0.496 119.122 118.700 -0.124 0.000 2.818 77 N HA -0.192 4.552 4.740 0.006 0.000 0.250 77 N C -0.864 174.564 175.510 -0.137 0.000 1.108 77 N CA 0.316 53.300 53.050 -0.110 0.000 0.745 77 N CB -1.254 37.185 38.487 -0.079 0.000 1.104 77 N HN 0.342 nan 8.380 nan 0.000 0.557 78 R N 0.477 120.842 120.500 -0.225 0.000 2.594 78 R HA 0.206 4.550 4.340 0.006 0.000 0.272 78 R C 0.045 176.207 176.300 -0.231 0.000 1.074 78 R CA -0.096 55.811 56.100 -0.322 0.000 1.105 78 R CB 0.521 30.397 30.300 -0.707 0.000 1.008 78 R HN 0.009 nan 8.270 nan 0.000 0.472 79 K N 2.790 123.098 120.400 -0.152 0.000 2.334 79 K HA 0.175 4.498 4.320 0.006 0.000 0.265 79 K C -0.194 176.378 176.600 -0.046 0.000 1.039 79 K CA -0.245 55.995 56.287 -0.077 0.000 0.920 79 K CB 1.514 34.001 32.500 -0.021 0.000 1.160 79 K HN 0.721 nan 8.250 nan 0.000 0.451 80 T N -0.502 114.003 114.554 -0.082 0.000 2.942 80 T HA 0.527 4.880 4.350 0.006 0.000 0.289 80 T C -0.232 174.422 174.700 -0.077 0.000 1.044 80 T CA -0.966 61.116 62.100 -0.029 0.000 1.023 80 T CB 1.836 70.648 68.868 -0.095 0.000 1.123 80 T HN 0.234 nan 8.240 nan 0.000 0.512 81 K N 1.453 121.818 120.400 -0.059 0.000 2.235 81 K HA 0.656 4.980 4.320 0.006 0.000 0.266 81 K C -0.754 175.699 176.600 -0.244 0.000 0.980 81 K CA -0.631 55.564 56.287 -0.152 0.000 0.849 81 K CB 1.766 34.222 32.500 -0.073 0.000 1.098 81 K HN 0.622 nan 8.250 nan 0.000 0.445 82 S N 2.443 117.823 115.700 -0.534 0.000 2.599 82 S HA 0.639 5.113 4.470 0.006 0.000 0.294 82 S C -0.604 173.642 174.600 -0.590 0.000 1.094 82 S CA -0.822 57.006 58.200 -0.620 0.000 0.931 82 S CB 1.322 63.986 63.200 -0.892 0.000 1.093 82 S HN 0.420 nan 8.310 nan 0.000 0.488 83 I N 1.358 121.769 120.570 -0.265 0.000 2.607 83 I HA 0.411 4.585 4.170 0.006 0.000 0.290 83 I C -1.295 174.785 176.117 -0.062 0.000 1.129 83 I CA -0.932 60.334 61.300 -0.056 0.000 1.042 83 I CB 2.093 40.074 38.000 -0.032 0.000 1.242 83 I HN 0.250 nan 8.210 nan 0.000 0.421 84 V N 4.234 124.107 119.914 -0.069 0.000 2.398 84 V HA 0.546 4.669 4.120 0.006 0.000 0.286 84 V C 0.306 176.355 176.094 -0.075 0.000 1.026 84 V CA -0.307 61.865 62.300 -0.215 0.000 0.868 84 V CB 1.723 33.132 31.823 -0.691 0.000 0.982 84 V HN 0.924 nan 8.190 nan 0.000 0.443 85 T N 2.678 117.197 114.554 -0.058 0.000 2.940 85 T HA 0.817 5.170 4.350 0.006 0.000 0.288 85 T C -0.962 173.725 174.700 -0.021 0.000 1.045 85 T CA -0.847 61.242 62.100 -0.017 0.000 1.018 85 T CB 2.014 70.876 68.868 -0.009 0.000 1.151 85 T HN 0.350 nan 8.240 nan 0.000 0.529 86 L N 0.899 122.121 121.223 -0.002 0.000 2.349 86 L HA 0.532 4.875 4.340 0.006 0.000 0.278 86 L C -0.898 175.980 176.870 0.013 0.000 0.996 86 L CA -0.252 54.588 54.840 0.001 0.000 0.825 86 L CB 1.570 43.635 42.059 0.011 0.000 1.243 86 L HN 0.786 nan 8.230 nan 0.000 0.412 87 Q N 4.634 124.445 119.800 0.018 0.000 2.290 87 Q HA 0.476 4.819 4.340 0.006 0.000 0.269 87 Q C -0.506 175.514 176.000 0.034 0.000 1.016 87 Q CA -0.755 55.062 55.803 0.022 0.000 0.754 87 Q CB 1.856 30.604 28.738 0.015 0.000 1.247 87 Q HN 0.531 nan 8.270 nan 0.000 0.451 88 R N 1.333 121.854 120.500 0.036 0.000 3.322 88 R HA -0.306 4.037 4.340 0.006 0.000 0.253 88 R C 0.765 177.101 176.300 0.060 0.000 0.987 88 R CA 0.757 56.882 56.100 0.041 0.000 0.666 88 R CB -1.858 28.461 30.300 0.031 0.000 1.072 88 R HN 1.187 nan 8.270 nan 0.000 0.447 89 G N -1.426 107.423 108.800 0.081 0.000 2.253 89 G HA2 -0.369 3.594 3.960 0.006 0.000 0.251 89 G HA3 -0.369 3.594 3.960 0.006 0.000 0.251 89 G C 0.110 175.132 174.900 0.204 0.000 0.998 89 G CA 0.277 45.460 45.100 0.138 0.000 0.621 89 G HN 0.588 nan 8.290 nan 0.000 0.524 90 S N -0.015 115.760 115.700 0.126 0.000 2.537 90 S HA 0.638 5.112 4.470 0.006 0.000 0.275 90 S C -0.031 174.583 174.600 0.023 0.000 1.272 90 S CA -0.527 57.745 58.200 0.119 0.000 1.050 90 S CB 1.041 64.281 63.200 0.066 0.000 0.961 90 S HN 0.890 nan 8.310 nan 0.000 0.496 91 L N 5.954 127.142 121.223 -0.059 0.000 2.259 91 L HA 0.504 4.847 4.340 0.006 0.000 0.288 91 L C -0.971 175.832 176.870 -0.112 0.000 1.051 91 L CA -0.041 54.691 54.840 -0.181 0.000 0.824 91 L CB 0.417 42.207 42.059 -0.448 0.000 1.206 91 L HN 0.562 nan 8.230 nan 0.000 0.429 92 N N 4.535 123.184 118.700 -0.085 0.000 2.444 92 N HA 0.270 5.014 4.740 0.006 0.000 0.262 92 N C -1.013 174.445 175.510 -0.087 0.000 0.974 92 N CA -0.293 52.718 53.050 -0.064 0.000 0.933 92 N CB 1.638 40.106 38.487 -0.033 0.000 1.137 92 N HN 0.583 nan 8.380 nan 0.000 0.498 93 Q N 1.843 121.591 119.800 -0.087 0.000 2.325 93 Q HA 0.488 4.831 4.340 0.006 0.000 0.262 93 Q C -1.319 174.650 176.000 -0.052 0.000 0.968 93 Q CA -0.591 55.150 55.803 -0.103 0.000 0.877 93 Q CB 1.528 30.201 28.738 -0.109 0.000 1.253 93 Q HN 0.359 nan 8.270 nan 0.000 0.448 94 V N 4.563 124.441 119.914 -0.058 0.000 2.513 94 V HA 0.425 4.548 4.120 0.006 0.000 0.299 94 V C -1.278 174.795 176.094 -0.036 0.000 1.035 94 V CA -0.302 61.987 62.300 -0.018 0.000 0.889 94 V CB 2.013 33.829 31.823 -0.013 0.000 0.988 94 V HN 0.910 nan 8.190 nan 0.000 0.440 95 Q N 5.938 125.766 119.800 0.046 0.000 2.340 95 Q HA 0.620 4.963 4.340 0.006 0.000 0.268 95 Q C -1.111 175.049 176.000 0.267 0.000 1.031 95 Q CA -0.571 55.274 55.803 0.071 0.000 0.804 95 Q CB 2.630 31.391 28.738 0.038 0.000 1.286 95 Q HN 0.666 nan 8.270 nan 0.000 0.448 96 R N 2.249 122.885 120.500 0.227 0.000 2.561 96 R HA 0.634 4.977 4.340 0.006 0.000 0.297 96 R C -1.493 175.023 176.300 0.360 0.000 0.969 96 R CA -0.684 55.559 56.100 0.238 0.000 0.879 96 R CB 1.593 31.921 30.300 0.047 0.000 1.178 96 R HN 0.734 nan 8.270 nan 0.000 0.445 97 W N 1.191 122.458 121.300 -0.056 0.000 3.571 97 W HA 0.277 4.940 4.660 0.004 0.000 0.294 97 W C -0.881 175.614 176.519 -0.041 0.000 1.257 97 W CA -0.917 56.398 57.345 -0.049 0.000 1.206 97 W CB 0.680 30.110 29.460 -0.050 0.000 1.325 97 W HN 0.655 nan 8.180 nan 0.000 0.546 98 D N 2.311 122.644 120.400 -0.111 0.000 2.737 98 D HA -0.152 4.491 4.640 0.006 0.000 0.233 98 D C 1.459 177.572 176.300 -0.311 0.000 1.155 98 D CA 3.255 57.139 54.000 -0.194 0.000 0.667 98 D CB -1.054 39.652 40.800 -0.157 0.000 1.060 98 D HN 1.889 nan 8.370 nan 0.000 0.427 99 G N -0.798 107.839 108.800 -0.271 0.000 2.168 99 G HA2 -0.383 3.580 3.960 0.006 0.000 0.263 99 G HA3 -0.383 3.580 3.960 0.006 0.000 0.263 99 G C 0.453 175.135 174.900 -0.363 0.000 0.977 99 G CA 1.009 45.959 45.100 -0.250 0.000 0.659 99 G HN 0.642 nan 8.290 nan 0.000 0.533 100 K N -0.253 119.753 120.400 -0.656 0.000 2.211 100 K HA 0.763 5.086 4.320 0.006 0.000 0.237 100 K C -0.081 176.077 176.600 -0.738 0.000 1.002 100 K CA -0.711 55.083 56.287 -0.823 0.000 0.885 100 K CB 1.734 33.420 32.500 -1.356 0.000 1.136 100 K HN 0.225 nan 8.250 nan 0.000 0.448 101 E N 0.411 120.333 120.200 -0.463 0.000 2.352 101 E HA 0.257 4.611 4.350 0.006 0.000 0.280 101 E C -1.867 174.814 176.600 0.134 0.000 0.930 101 E CA -0.467 55.887 56.400 -0.077 0.000 0.765 101 E CB 2.349 32.017 29.700 -0.054 0.000 1.219 101 E HN 0.472 nan 8.360 nan 0.000 0.434 102 T N 1.297 116.044 114.554 0.322 0.000 2.900 102 T HA 0.579 4.932 4.350 0.006 0.000 0.303 102 T C -1.310 173.510 174.700 0.200 0.000 1.142 102 T CA -0.321 61.955 62.100 0.293 0.000 1.007 102 T CB 1.591 70.701 68.868 0.403 0.000 1.156 102 T HN 0.522 nan 8.240 nan 0.000 0.490 103 T N 1.529 116.180 114.554 0.161 0.000 2.863 103 T HA 0.771 5.125 4.350 0.006 0.000 0.285 103 T C -0.616 174.120 174.700 0.060 0.000 1.009 103 T CA -0.770 61.381 62.100 0.085 0.000 0.989 103 T CB 0.931 69.828 68.868 0.049 0.000 1.004 103 T HN 0.525 nan 8.240 nan 0.000 0.455 104 I N 2.342 122.924 120.570 0.020 0.000 2.439 104 I HA 0.365 4.538 4.170 0.006 0.000 0.283 104 I C -0.235 175.863 176.117 -0.031 0.000 1.023 104 I CA -0.829 60.462 61.300 -0.014 0.000 1.100 104 I CB 1.707 39.704 38.000 -0.006 0.000 1.238 104 I HN 0.505 nan 8.210 nan 0.000 0.445 105 K N 6.897 127.279 120.400 -0.030 0.000 2.265 105 K HA 0.597 4.920 4.320 0.006 0.000 0.267 105 K C -0.681 175.908 176.600 -0.018 0.000 0.994 105 K CA -0.721 55.552 56.287 -0.024 0.000 0.860 105 K CB 1.774 34.269 32.500 -0.009 0.000 1.099 105 K HN 0.457 nan 8.250 nan 0.000 0.448 106 R N 2.975 123.467 120.500 -0.014 0.000 2.387 106 R HA 0.278 4.621 4.340 0.006 0.000 0.314 106 R C -0.624 175.777 176.300 0.168 0.000 0.958 106 R CA -0.773 55.342 56.100 0.024 0.000 0.846 106 R CB 1.479 31.761 30.300 -0.029 0.000 1.147 106 R HN 0.628 nan 8.270 nan 0.000 0.447 107 K N 2.445 122.919 120.400 0.124 0.000 2.482 107 K HA 0.444 4.767 4.320 0.006 0.000 0.257 107 K C -1.085 175.464 176.600 -0.085 0.000 0.969 107 K CA -0.892 55.472 56.287 0.127 0.000 0.842 107 K CB 1.613 34.154 32.500 0.069 0.000 1.359 107 K HN 0.278 nan 8.250 nan 0.000 0.441 108 L N 1.927 123.022 121.223 -0.213 0.000 2.292 108 L HA 0.461 4.804 4.340 0.006 0.000 0.284 108 L C -0.824 175.980 176.870 -0.110 0.000 1.065 108 L CA -1.151 53.532 54.840 -0.262 0.000 0.806 108 L CB 1.557 43.388 42.059 -0.380 0.000 1.175 108 L HN 0.379 nan 8.230 nan 0.000 0.431 109 V N 2.374 122.247 119.914 -0.070 0.000 2.488 109 V HA 0.208 4.331 4.120 0.006 0.000 0.293 109 V C -0.126 175.964 176.094 -0.005 0.000 1.027 109 V CA -0.855 61.428 62.300 -0.028 0.000 0.862 109 V CB 1.228 33.039 31.823 -0.019 0.000 1.008 109 V HN 0.911 nan 8.190 nan 0.000 0.428 110 N N 3.791 122.490 118.700 -0.002 0.000 2.716 110 N HA -0.229 4.514 4.740 0.006 0.000 0.250 110 N C 1.221 176.749 175.510 0.031 0.000 1.033 110 N CA 1.287 54.343 53.050 0.011 0.000 0.727 110 N CB -0.822 37.672 38.487 0.012 0.000 0.950 110 N HN 1.479 nan 8.380 nan 0.000 0.541 111 G N -2.221 106.603 108.800 0.040 0.000 2.225 111 G HA2 -0.366 3.597 3.960 0.006 0.000 0.254 111 G HA3 -0.366 3.597 3.960 0.006 0.000 0.254 111 G C 0.166 175.191 174.900 0.209 0.000 0.988 111 G CA 0.675 45.831 45.100 0.094 0.000 0.625 111 G HN 0.339 nan 8.290 nan 0.000 0.527 112 K N 0.171 120.658 120.400 0.145 0.000 2.087 112 K HA 0.622 4.945 4.320 0.006 0.000 0.255 112 K C 0.165 176.759 176.600 -0.011 0.000 0.988 112 K CA -0.676 55.721 56.287 0.183 0.000 0.915 112 K CB 1.435 33.995 32.500 0.100 0.000 1.043 112 K HN 0.351 nan 8.250 nan 0.000 0.457 113 M N 2.018 121.501 119.600 -0.196 0.000 2.205 113 M HA 0.227 4.711 4.480 0.006 0.000 0.344 113 M C -1.360 174.860 176.300 -0.133 0.000 1.085 113 M CA -0.742 54.273 55.300 -0.476 0.000 1.001 113 M CB 1.115 32.966 32.600 -1.249 0.000 1.626 113 M HN 0.148 nan 8.290 nan 0.000 0.442 114 V N 4.685 124.546 119.914 -0.089 0.000 2.384 114 V HA 0.707 4.830 4.120 0.006 0.000 0.287 114 V C -0.147 175.944 176.094 -0.004 0.000 1.020 114 V CA -0.766 61.529 62.300 -0.010 0.000 0.850 114 V CB 1.277 33.090 31.823 -0.017 0.000 0.987 114 V HN 0.922 nan 8.190 nan 0.000 0.436 115 A N 3.971 126.812 122.820 0.034 0.000 2.258 115 A HA 0.640 4.963 4.320 0.006 0.000 0.316 115 A C -0.155 177.413 177.584 -0.026 0.000 1.279 115 A CA -0.486 51.555 52.037 0.007 0.000 0.876 115 A CB 0.560 19.591 19.000 0.053 0.000 1.170 115 A HN 0.837 nan 8.150 nan 0.000 0.520 116 E N 2.264 122.440 120.200 -0.041 0.000 2.109 116 E HA 0.430 4.783 4.350 0.006 0.000 0.278 116 E C -1.292 175.248 176.600 -0.101 0.000 0.954 116 E CA -0.447 55.918 56.400 -0.059 0.000 0.779 116 E CB 0.753 30.435 29.700 -0.031 0.000 1.093 116 E HN 0.680 nan 8.360 nan 0.000 0.401 117 C N 5.166 124.344 119.300 -0.204 0.000 2.298 117 C HA 0.490 4.953 4.460 0.006 0.000 0.323 117 C C -0.090 174.736 174.990 -0.272 0.000 1.284 117 C CA -0.805 57.974 59.018 -0.398 0.000 1.577 117 C CB 0.113 27.263 27.740 -0.983 0.000 2.249 117 C HN 0.691 nan 8.230 nan 0.000 0.497 118 K N 3.026 123.433 120.400 0.011 0.000 2.345 118 K HA 0.787 5.110 4.320 0.006 0.000 0.255 118 K C -1.176 175.612 176.600 0.312 0.000 0.934 118 K CA -0.463 55.917 56.287 0.155 0.000 0.801 118 K CB 1.261 33.811 32.500 0.083 0.000 1.137 118 K HN 0.635 nan 8.250 nan 0.000 0.424 119 M N 4.138 123.922 119.600 0.306 0.000 2.206 119 M HA 0.285 4.768 4.480 0.006 0.000 0.272 119 M C -1.424 174.947 176.300 0.118 0.000 1.012 119 M CA 0.170 55.599 55.300 0.214 0.000 0.986 119 M CB 1.170 33.878 32.600 0.179 0.000 1.740 119 M HN 0.690 nan 8.290 nan 0.000 0.472 120 K N 4.090 124.530 120.400 0.067 0.000 3.278 120 K HA -0.183 4.140 4.320 0.006 0.000 0.270 120 K C 0.785 177.410 176.600 0.042 0.000 0.955 120 K CA 0.979 57.286 56.287 0.033 0.000 0.723 120 K CB -2.052 30.456 32.500 0.013 0.000 1.382 120 K HN 1.464 nan 8.250 nan 0.000 0.461 121 G N -1.493 107.338 108.800 0.051 0.000 2.234 121 G HA2 -0.343 3.620 3.960 0.006 0.000 0.260 121 G HA3 -0.343 3.620 3.960 0.006 0.000 0.260 121 G C 0.264 175.201 174.900 0.062 0.000 0.987 121 G CA 0.178 45.305 45.100 0.046 0.000 0.625 121 G HN 0.304 nan 8.290 nan 0.000 0.532 122 V N 1.293 121.260 119.914 0.088 0.000 2.488 122 V HA 0.537 4.660 4.120 0.006 0.000 0.277 122 V C 0.504 176.685 176.094 0.144 0.000 1.046 122 V CA -0.326 62.043 62.300 0.115 0.000 0.986 122 V CB 1.653 33.559 31.823 0.139 0.000 0.989 122 V HN 0.332 nan 8.190 nan 0.000 0.475 123 V N 4.868 124.843 119.914 0.101 0.000 2.444 123 V HA 0.401 4.524 4.120 0.006 0.000 0.294 123 V C -0.204 175.917 176.094 0.046 0.000 1.022 123 V CA -0.528 61.809 62.300 0.062 0.000 0.850 123 V CB 1.720 33.564 31.823 0.035 0.000 0.992 123 V HN 1.024 nan 8.190 nan 0.000 0.426 124 C N 4.299 123.590 119.300 -0.016 0.000 2.417 124 C HA 0.843 5.307 4.460 0.006 0.000 0.324 124 C C 0.310 175.267 174.990 -0.054 0.000 1.240 124 C CA 0.080 59.093 59.018 -0.007 0.000 1.632 124 C CB 1.047 28.792 27.740 0.008 0.000 2.241 124 C HN 0.937 nan 8.230 nan 0.000 0.499 125 T N 5.488 120.027 114.554 -0.026 0.000 2.809 125 T HA 0.535 4.888 4.350 0.006 0.000 0.284 125 T C -0.616 174.044 174.700 -0.067 0.000 0.992 125 T CA -0.352 61.723 62.100 -0.042 0.000 0.957 125 T CB 0.767 69.620 68.868 -0.025 0.000 0.942 125 T HN 0.747 nan 8.240 nan 0.000 0.439 126 R N 2.523 122.974 120.500 -0.081 0.000 2.480 126 R HA 0.639 4.982 4.340 0.006 0.000 0.306 126 R C -0.774 175.456 176.300 -0.116 0.000 0.958 126 R CA -0.615 55.392 56.100 -0.155 0.000 0.861 126 R CB 1.748 31.927 30.300 -0.203 0.000 1.171 126 R HN 0.547 nan 8.270 nan 0.000 0.445 127 I N 3.135 123.582 120.570 -0.206 0.000 2.404 127 I HA 0.371 4.544 4.170 0.006 0.000 0.293 127 I C -0.874 175.108 176.117 -0.224 0.000 0.992 127 I CA -0.820 60.416 61.300 -0.107 0.000 1.149 127 I CB 1.127 39.091 38.000 -0.060 0.000 1.315 127 I HN 0.432 nan 8.210 nan 0.000 0.446 128 Y N 3.569 123.865 120.300 -0.008 0.000 2.446 128 Y HA 0.457 5.011 4.550 0.006 0.000 0.345 128 Y C -0.064 175.989 175.900 0.255 0.000 0.984 128 Y CA -0.794 57.369 58.100 0.105 0.000 1.058 128 Y CB 1.712 40.228 38.460 0.093 0.000 1.220 128 Y HN 0.461 nan 8.280 nan 0.000 0.455 129 E N 1.442 121.891 120.200 0.416 0.000 2.191 129 E HA 0.308 4.661 4.350 0.006 0.000 0.274 129 E C -1.077 175.700 176.600 0.295 0.000 0.948 129 E CA -1.407 55.199 56.400 0.342 0.000 0.802 129 E CB 1.833 31.623 29.700 0.150 0.000 1.137 129 E HN 0.271 nan 8.360 nan 0.000 0.397 130 K N 1.972 122.391 120.400 0.031 0.000 2.412 130 K HA 0.070 4.393 4.320 0.006 0.000 0.281 130 K C -0.363 176.095 176.600 -0.237 0.000 1.027 130 K CA -0.140 55.864 56.287 -0.471 0.000 0.989 130 K CB 0.470 32.589 32.500 -0.634 0.000 0.935 130 K HN 0.380 nan 8.250 nan 0.000 0.475 131 V N 0.000 119.765 119.914 -0.248 0.000 2.409 131 V HA 0.000 4.123 4.120 0.006 0.000 0.244 131 V CA 0.000 62.219 62.300 -0.134 0.000 1.235 131 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556