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 3ab2_1_P DATA FIRST_RESID 1 DATA SEQUENCE MEEAVLTGVA TDKSEAKVTV LGISDKPGEA AKVFRALADA EINIDMVLQN DATA SEQUENCE VSSVEDGTTD ITFTCPRSDG RRAMEILKKL QVQGNWTNVL YDDQVGKVSL DATA SEQUENCE VGAGMKSHPG VTAEFMEALR DVNVNIELIS TSEIRISVLI REDDLDAAAR DATA SEQUENCE ALHEQFQLG 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 0.000 176.423 176.300 0.205 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.413 32.600 -0.312 0.000 1.302 2 E N 3.106 123.456 120.200 0.251 0.000 1.858 2 E HA 0.285 4.635 4.350 0.000 0.000 0.278 2 E C -0.684 176.179 176.600 0.439 0.000 1.172 2 E CA -0.111 56.461 56.400 0.286 0.000 1.127 2 E CB -0.746 29.052 29.700 0.164 0.000 1.084 2 E HN 0.660 nan 8.360 nan 0.000 0.455 3 E N 0.917 121.210 120.200 0.154 0.000 2.765 3 E HA -0.023 4.327 4.350 0.000 0.000 0.256 3 E C 0.141 176.497 176.600 -0.407 0.000 0.935 3 E CA 0.147 56.362 56.400 -0.309 0.000 0.954 3 E CB 0.486 30.118 29.700 -0.112 0.000 0.908 3 E HN 0.360 nan 8.360 nan 0.000 0.500 4 A N 3.402 125.799 122.820 -0.706 0.000 2.366 4 A HA 0.276 4.596 4.320 0.000 0.000 0.249 4 A C -0.069 177.393 177.584 -0.202 0.000 1.084 4 A CA -0.555 51.283 52.037 -0.331 0.000 0.794 4 A CB 0.768 19.596 19.000 -0.286 0.000 1.034 4 A HN 0.396 nan 8.150 nan 0.000 0.491 5 V N 1.798 121.632 119.914 -0.132 0.000 2.427 5 V HA 0.382 4.502 4.120 0.000 0.000 0.286 5 V C -0.287 175.742 176.094 -0.108 0.000 1.034 5 V CA -0.163 62.079 62.300 -0.097 0.000 0.893 5 V CB 1.037 32.819 31.823 -0.067 0.000 0.982 5 V HN 0.644 nan 8.190 nan 0.000 0.452 6 L N 4.888 126.049 121.223 -0.103 0.000 2.353 6 L HA 0.331 4.671 4.340 0.000 0.000 0.270 6 L C 1.365 178.186 176.870 -0.083 0.000 1.003 6 L CA -0.349 54.413 54.840 -0.131 0.000 0.862 6 L CB 1.602 43.544 42.059 -0.196 0.000 1.221 6 L HN 0.849 nan 8.230 nan 0.000 0.430 7 T N -1.302 113.210 114.554 -0.071 0.000 2.857 7 T HA 0.262 4.612 4.350 0.000 0.000 0.266 7 T C 0.869 175.551 174.700 -0.030 0.000 1.048 7 T CA 0.690 62.766 62.100 -0.040 0.000 1.139 7 T CB 0.350 69.198 68.868 -0.033 0.000 0.874 7 T HN 0.677 nan 8.240 nan 0.000 0.455 8 G N -0.396 108.374 108.800 -0.051 0.000 2.340 8 G HA2 0.470 4.430 3.960 0.000 0.000 0.299 8 G HA3 0.470 4.430 3.960 0.000 0.000 0.299 8 G C -2.153 172.700 174.900 -0.078 0.000 1.291 8 G CA -0.506 44.565 45.100 -0.048 0.000 0.841 8 G HN 0.286 nan 8.290 nan 0.000 0.500 9 V N 0.451 120.305 119.914 -0.100 0.000 2.487 9 V HA 0.781 4.901 4.120 0.000 0.000 0.298 9 V C 0.421 176.511 176.094 -0.006 0.000 1.028 9 V CA -0.122 62.122 62.300 -0.094 0.000 0.860 9 V CB 1.078 32.740 31.823 -0.268 0.000 0.991 9 V HN 1.494 nan 8.190 nan 0.000 0.427 10 A N 3.566 126.398 122.820 0.019 0.000 2.340 10 A HA 0.965 5.285 4.320 0.000 0.000 0.331 10 A C 0.054 177.665 177.584 0.044 0.000 1.140 10 A CA -0.472 51.586 52.037 0.035 0.000 0.801 10 A CB 1.524 20.539 19.000 0.025 0.000 1.234 10 A HN 0.891 nan 8.150 nan 0.000 0.469 11 T N -0.943 113.637 114.554 0.044 0.000 2.916 11 T HA 0.739 5.089 4.350 0.000 0.000 0.292 11 T C -1.203 173.515 174.700 0.031 0.000 1.055 11 T CA -0.574 61.550 62.100 0.041 0.000 1.009 11 T CB 1.840 70.734 68.868 0.044 0.000 1.118 11 T HN 0.629 nan 8.240 nan 0.000 0.497 12 D N -0.620 119.796 120.400 0.026 0.000 2.886 12 D HA 0.392 5.032 4.640 0.000 0.000 0.216 12 D C -0.471 175.838 176.300 0.014 0.000 1.256 12 D CA -0.686 53.326 54.000 0.020 0.000 0.844 12 D CB 1.561 42.373 40.800 0.020 0.000 1.669 12 D HN 0.586 nan 8.370 nan 0.000 0.513 13 K N 0.903 121.309 120.400 0.011 0.000 2.469 13 K HA 0.150 4.470 4.320 0.000 0.000 0.204 13 K C 0.980 177.583 176.600 0.005 0.000 1.047 13 K CA 0.007 56.297 56.287 0.005 0.000 1.072 13 K CB 0.833 33.336 32.500 0.004 0.000 0.863 13 K HN 0.304 nan 8.250 nan 0.000 0.530 14 S N 0.022 115.728 115.700 0.011 0.000 2.501 14 S HA 0.078 4.548 4.470 0.000 0.000 0.220 14 S C 0.441 175.053 174.600 0.019 0.000 0.997 14 S CA -0.109 58.100 58.200 0.016 0.000 0.919 14 S CB 0.044 63.255 63.200 0.019 0.000 0.778 14 S HN 0.173 nan 8.310 nan 0.000 0.523 15 E N 0.775 120.983 120.200 0.014 0.000 2.227 15 E HA 0.714 5.064 4.350 0.000 0.000 0.268 15 E C -0.523 176.076 176.600 -0.001 0.000 0.990 15 E CA -0.720 55.691 56.400 0.018 0.000 0.856 15 E CB 1.759 31.470 29.700 0.018 0.000 1.159 15 E HN 0.379 nan 8.360 nan 0.000 0.401 16 A N 1.676 124.502 122.820 0.010 0.000 2.288 16 A HA 0.577 4.897 4.320 0.000 0.000 0.328 16 A C -0.711 176.832 177.584 -0.070 0.000 1.123 16 A CA -0.586 51.433 52.037 -0.030 0.000 0.861 16 A CB 1.066 20.112 19.000 0.077 0.000 1.272 16 A HN 0.554 nan 8.150 nan 0.000 0.490 17 K N 0.485 120.802 120.400 -0.139 0.000 2.471 17 K HA 0.625 4.945 4.320 0.000 0.000 0.252 17 K C -1.919 174.530 176.600 -0.251 0.000 0.938 17 K CA -0.424 55.745 56.287 -0.197 0.000 0.796 17 K CB 1.854 34.268 32.500 -0.144 0.000 1.161 17 K HN 0.424 nan 8.250 nan 0.000 0.425 18 V N 2.598 122.210 119.914 -0.503 0.000 2.628 18 V HA 0.517 4.638 4.120 0.000 0.000 0.306 18 V C -0.674 175.158 176.094 -0.437 0.000 1.045 18 V CA -0.732 61.270 62.300 -0.495 0.000 0.905 18 V CB 2.058 33.420 31.823 -0.769 0.000 0.997 18 V HN 0.909 nan 8.190 nan 0.000 0.436 19 T N 2.994 117.420 114.554 -0.212 0.000 2.890 19 T HA 0.453 4.804 4.350 0.000 0.000 0.295 19 T C -0.510 174.114 174.700 -0.126 0.000 0.993 19 T CA -0.374 61.649 62.100 -0.128 0.000 0.979 19 T CB 1.541 70.360 68.868 -0.081 0.000 0.967 19 T HN 0.348 nan 8.240 nan 0.000 0.441 20 V N 5.305 125.117 119.914 -0.169 0.000 2.432 20 V HA 0.388 4.508 4.120 0.000 0.000 0.271 20 V C 0.023 176.018 176.094 -0.165 0.000 1.046 20 V CA -0.586 61.528 62.300 -0.310 0.000 0.945 20 V CB 0.733 32.155 31.823 -0.668 0.000 0.992 20 V HN 0.712 nan 8.190 nan 0.000 0.471 21 L N 4.116 125.305 121.223 -0.057 0.000 2.309 21 L HA 0.679 5.019 4.340 0.000 0.000 0.282 21 L C 1.120 178.054 176.870 0.106 0.000 1.036 21 L CA -0.167 54.688 54.840 0.025 0.000 0.806 21 L CB 1.502 43.584 42.059 0.038 0.000 1.220 21 L HN 0.890 nan 8.230 nan 0.000 0.429 22 G N 3.372 112.226 108.800 0.091 0.000 2.198 22 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 22 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 22 G C -0.131 174.873 174.900 0.172 0.000 1.042 22 G CA 0.130 45.299 45.100 0.115 0.000 0.791 22 G HN 0.596 nan 8.290 nan 0.000 0.502 23 I N 0.768 121.449 120.570 0.185 0.000 2.634 23 I HA 0.453 4.623 4.170 0.000 0.000 0.284 23 I C 0.775 176.980 176.117 0.146 0.000 1.124 23 I CA -0.325 61.131 61.300 0.260 0.000 1.417 23 I CB 0.774 38.898 38.000 0.207 0.000 1.396 23 I HN 0.136 nan 8.210 nan 0.000 0.571 24 S N 5.071 120.849 115.700 0.130 0.000 2.565 24 S HA 0.028 4.498 4.470 0.000 0.000 0.276 24 S C -0.038 174.602 174.600 0.067 0.000 1.326 24 S CA -0.324 57.922 58.200 0.077 0.000 1.045 24 S CB 0.669 63.900 63.200 0.052 0.000 0.918 24 S HN 0.627 nan 8.310 nan 0.000 0.505 25 D N 2.754 123.184 120.400 0.051 0.000 2.845 25 D HA 0.143 4.783 4.640 0.000 0.000 0.235 25 D C -0.051 176.272 176.300 0.037 0.000 1.158 25 D CA -0.270 53.757 54.000 0.044 0.000 0.990 25 D CB -0.463 40.360 40.800 0.037 0.000 1.094 25 D HN 0.521 nan 8.370 nan 0.000 0.486 26 K N -0.241 120.183 120.400 0.040 0.000 2.435 26 K HA 0.698 5.018 4.320 0.000 0.000 0.251 26 K C -2.971 173.650 176.600 0.036 0.000 0.954 26 K CA -2.010 54.296 56.287 0.032 0.000 0.820 26 K CB 1.368 33.883 32.500 0.026 0.000 1.292 26 K HN -0.240 nan 8.250 nan 0.000 0.436 27 P HA 0.039 nan 4.420 nan 0.000 0.265 27 P C 0.564 177.885 177.300 0.035 0.000 1.187 27 P CA 1.173 64.292 63.100 0.033 0.000 0.766 27 P CB 0.549 32.264 31.700 0.025 0.000 0.820 28 G N 1.705 110.531 108.800 0.043 0.000 2.213 28 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 28 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 28 G C 1.053 175.986 174.900 0.055 0.000 0.991 28 G CA -0.101 45.025 45.100 0.044 0.000 0.629 28 G HN 0.505 nan 8.290 nan 0.000 0.517 29 E N 0.449 120.687 120.200 0.064 0.000 2.112 29 E HA 0.182 4.532 4.350 0.000 0.000 0.190 29 E C 2.849 179.494 176.600 0.076 0.000 0.979 29 E CA 1.195 57.646 56.400 0.085 0.000 0.814 29 E CB -0.529 29.229 29.700 0.096 0.000 0.762 29 E HN 0.786 nan 8.360 nan 0.000 0.460 30 A N 1.715 124.579 122.820 0.072 0.000 1.972 30 A HA -0.080 4.240 4.320 0.000 0.000 0.219 30 A C 2.410 180.057 177.584 0.106 0.000 1.169 30 A CA 1.850 53.933 52.037 0.077 0.000 0.635 30 A CB -0.493 18.625 19.000 0.196 0.000 0.810 30 A HN 0.247 nan 8.150 nan 0.000 0.446 31 A N -0.043 122.843 122.820 0.110 0.000 1.902 31 A HA -0.178 4.142 4.320 0.000 0.000 0.217 31 A C 2.096 179.719 177.584 0.065 0.000 1.181 31 A CA 1.855 53.954 52.037 0.104 0.000 0.623 31 A CB -0.429 18.615 19.000 0.074 0.000 0.818 31 A HN 0.556 nan 8.150 nan 0.000 0.443 32 K N -0.498 119.933 120.400 0.052 0.000 2.032 32 K HA -0.096 4.224 4.320 0.000 0.000 0.209 32 K C 1.908 178.524 176.600 0.028 0.000 1.048 32 K CA 1.516 57.840 56.287 0.062 0.000 0.927 32 K CB -0.421 32.143 32.500 0.108 0.000 0.712 32 K HN 0.308 nan 8.250 nan 0.000 0.441 33 V N 0.630 120.488 119.914 -0.093 0.000 2.237 33 V HA -0.221 3.899 4.120 0.000 0.000 0.245 33 V C 1.905 177.762 176.094 -0.395 0.000 1.046 33 V CA 1.782 63.872 62.300 -0.350 0.000 1.007 33 V CB -0.463 30.881 31.823 -0.799 0.000 0.638 33 V HN 0.170 nan 8.190 nan 0.000 0.445 34 F N -0.086 119.798 119.950 -0.111 0.000 2.710 34 F HA 0.101 4.628 4.527 0.000 0.000 0.298 34 F C 2.273 178.014 175.800 -0.098 0.000 1.137 34 F CA 0.597 58.501 58.000 -0.161 0.000 1.444 34 F CB -0.482 38.427 39.000 -0.152 0.000 1.111 34 F HN 0.042 nan 8.300 nan 0.000 0.580 35 R N 1.216 121.763 120.500 0.078 0.000 2.100 35 R HA 0.113 4.453 4.340 0.000 0.000 0.220 35 R C 2.165 178.481 176.300 0.027 0.000 1.091 35 R CA 1.366 57.495 56.100 0.050 0.000 0.986 35 R CB -0.988 29.339 30.300 0.044 0.000 0.888 35 R HN 0.104 nan 8.270 nan 0.000 0.444 36 A N 0.954 123.783 122.820 0.015 0.000 1.883 36 A HA -0.135 4.185 4.320 0.000 0.000 0.217 36 A C 2.244 179.829 177.584 0.002 0.000 1.186 36 A CA 1.771 53.818 52.037 0.016 0.000 0.624 36 A CB -0.780 18.239 19.000 0.032 0.000 0.822 36 A HN 0.350 nan 8.150 nan 0.000 0.444 37 L N -0.994 120.212 121.223 -0.027 0.000 2.093 37 L HA -0.156 4.184 4.340 0.000 0.000 0.208 37 L C 3.076 179.945 176.870 -0.001 0.000 1.085 37 L CA 0.967 55.789 54.840 -0.030 0.000 0.755 37 L CB -0.580 41.414 42.059 -0.109 0.000 0.904 37 L HN 0.439 nan 8.230 nan 0.000 0.435 38 A N -0.097 122.730 122.820 0.012 0.000 1.933 38 A HA -0.215 4.106 4.320 0.000 0.000 0.218 38 A C 1.892 179.482 177.584 0.011 0.000 1.175 38 A CA 1.885 53.929 52.037 0.012 0.000 0.628 38 A CB -0.441 18.570 19.000 0.018 0.000 0.814 38 A HN 0.345 nan 8.150 nan 0.000 0.444 39 D N 0.087 120.495 120.400 0.014 0.000 2.178 39 D HA 0.009 4.649 4.640 0.000 0.000 0.202 39 D C 1.917 178.225 176.300 0.013 0.000 0.974 39 D CA 1.356 55.364 54.000 0.013 0.000 0.841 39 D CB -0.307 40.501 40.800 0.015 0.000 0.953 39 D HN 0.437 nan 8.370 nan 0.000 0.478 40 A N 0.245 123.074 122.820 0.014 0.000 2.235 40 A HA 0.011 4.331 4.320 0.000 0.000 0.208 40 A C 0.587 178.181 177.584 0.018 0.000 1.172 40 A CA 0.353 52.400 52.037 0.017 0.000 0.786 40 A CB -0.176 18.837 19.000 0.021 0.000 0.804 40 A HN 0.039 nan 8.150 nan 0.000 0.479 41 E N -1.316 118.893 120.200 0.015 0.000 2.637 41 E HA -0.160 4.190 4.350 0.000 0.000 0.265 41 E C -0.505 176.109 176.600 0.023 0.000 1.073 41 E CA 0.573 56.982 56.400 0.016 0.000 0.778 41 E CB -1.550 28.159 29.700 0.014 0.000 1.362 41 E HN 0.485 nan 8.360 nan 0.000 0.413 42 I N 1.209 121.796 120.570 0.028 0.000 2.379 42 I HA 0.092 4.262 4.170 0.000 0.000 0.290 42 I C 0.933 177.074 176.117 0.040 0.000 1.063 42 I CA 0.051 61.380 61.300 0.048 0.000 1.351 42 I CB 0.579 38.624 38.000 0.075 0.000 1.410 42 I HN 0.128 nan 8.210 nan 0.000 0.505 43 N N 7.779 126.505 118.700 0.044 0.000 2.415 43 N HA 0.160 4.900 4.740 0.000 0.000 0.246 43 N C -0.428 175.116 175.510 0.056 0.000 1.078 43 N CA -0.467 52.602 53.050 0.032 0.000 0.942 43 N CB 0.862 39.364 38.487 0.025 0.000 1.140 43 N HN 0.499 nan 8.380 nan 0.000 0.501 44 I N 1.400 121.994 120.570 0.040 0.000 2.488 44 I HA 0.381 4.551 4.170 0.000 0.000 0.299 44 I C 0.148 176.292 176.117 0.045 0.000 0.984 44 I CA -0.352 61.003 61.300 0.092 0.000 1.250 44 I CB 1.660 39.709 38.000 0.082 0.000 1.389 44 I HN 0.499 nan 8.210 nan 0.000 0.488 45 D N 4.732 125.181 120.400 0.080 0.000 2.855 45 D HA 0.251 4.891 4.640 0.000 0.000 0.257 45 D C 0.443 176.762 176.300 0.032 0.000 1.542 45 D CA 0.652 54.675 54.000 0.038 0.000 1.164 45 D CB 0.216 41.041 40.800 0.041 0.000 1.004 45 D HN 0.595 nan 8.370 nan 0.000 0.293 46 M N 0.925 120.561 119.600 0.060 0.000 2.238 46 M HA 0.327 4.807 4.480 0.000 0.000 0.347 46 M C -0.776 175.583 176.300 0.097 0.000 1.173 46 M CA -0.265 55.066 55.300 0.052 0.000 1.147 46 M CB 1.895 34.523 32.600 0.046 0.000 1.547 46 M HN -0.092 nan 8.290 nan 0.000 0.455 47 V N 5.276 125.224 119.914 0.056 0.000 2.577 47 V HA 0.611 4.731 4.120 0.000 0.000 0.303 47 V C -0.577 175.564 176.094 0.079 0.000 1.042 47 V CA -0.815 61.546 62.300 0.102 0.000 0.872 47 V CB 1.901 33.710 31.823 -0.023 0.000 0.998 47 V HN 0.774 nan 8.190 nan 0.000 0.423 48 L N 2.455 123.744 121.223 0.110 0.000 2.436 48 L HA 0.831 5.171 4.340 0.000 0.000 0.268 48 L C -0.934 175.985 176.870 0.082 0.000 0.974 48 L CA -0.568 54.315 54.840 0.071 0.000 0.826 48 L CB 2.090 44.173 42.059 0.041 0.000 1.291 48 L HN 0.717 nan 8.230 nan 0.000 0.406 49 Q N 2.690 122.529 119.800 0.066 0.000 2.263 49 Q HA 0.402 4.742 4.340 0.000 0.000 0.266 49 Q C -1.756 174.269 176.000 0.040 0.000 1.002 49 Q CA -0.516 55.323 55.803 0.061 0.000 0.790 49 Q CB 2.679 31.464 28.738 0.079 0.000 1.272 49 Q HN 0.809 nan 8.270 nan 0.000 0.435 50 N N 1.136 119.855 118.700 0.032 0.000 2.478 50 N HA 0.385 5.125 4.740 0.000 0.000 0.275 50 N C -0.550 174.974 175.510 0.025 0.000 1.221 50 N CA -0.328 52.737 53.050 0.024 0.000 0.979 50 N CB 1.495 39.994 38.487 0.019 0.000 1.202 50 N HN 0.471 nan 8.380 nan 0.000 0.564 51 V N 0.066 119.992 119.914 0.021 0.000 2.788 51 V HA 0.216 4.336 4.120 0.000 0.000 0.307 51 V C 0.731 176.838 176.094 0.022 0.000 1.069 51 V CA -0.804 61.508 62.300 0.021 0.000 1.173 51 V CB -0.419 31.414 31.823 0.016 0.000 0.925 51 V HN 0.672 nan 8.190 nan 0.000 0.492 52 S N 3.366 119.080 115.700 0.025 0.000 2.593 52 S HA 0.384 4.854 4.470 0.000 0.000 0.269 52 S C 0.416 175.029 174.600 0.022 0.000 1.334 52 S CA 0.002 58.218 58.200 0.026 0.000 1.015 52 S CB 0.943 64.161 63.200 0.029 0.000 0.912 52 S HN 1.977 nan 8.310 nan 0.000 0.541 53 S N 1.239 116.953 115.700 0.023 0.000 2.564 53 S HA 0.191 4.661 4.470 0.000 0.000 0.278 53 S C 1.020 175.631 174.600 0.018 0.000 1.333 53 S CA -0.733 57.478 58.200 0.019 0.000 1.048 53 S CB 0.726 63.937 63.200 0.020 0.000 0.900 53 S HN 0.659 nan 8.310 nan 0.000 0.505 54 V N 2.930 122.854 119.914 0.015 0.000 2.515 54 V HA -0.102 4.018 4.120 0.000 0.000 0.250 54 V C 2.659 178.761 176.094 0.013 0.000 1.058 54 V CA 2.115 64.423 62.300 0.013 0.000 1.064 54 V CB -1.213 30.617 31.823 0.011 0.000 0.675 54 V HN 1.046 nan 8.190 nan 0.000 0.461 55 E N 0.155 120.363 120.200 0.013 0.000 2.028 55 E HA -0.226 4.124 4.350 0.000 0.000 0.191 55 E C 1.634 178.243 176.600 0.014 0.000 0.988 55 E CA 1.633 58.041 56.400 0.013 0.000 0.799 55 E CB 0.054 29.761 29.700 0.013 0.000 0.755 55 E HN 0.580 nan 8.360 nan 0.000 0.447 56 D N -1.666 118.745 120.400 0.017 0.000 2.338 56 D HA 0.091 4.731 4.640 0.000 0.000 0.208 56 D C 1.042 177.355 176.300 0.022 0.000 0.997 56 D CA 0.969 54.980 54.000 0.020 0.000 0.880 56 D CB 0.756 41.571 40.800 0.024 0.000 0.980 56 D HN 0.370 nan 8.370 nan 0.000 0.509 57 G N 1.568 110.382 108.800 0.022 0.000 2.160 57 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 57 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 57 G C 0.537 175.456 174.900 0.032 0.000 1.008 57 G CA 1.004 46.119 45.100 0.025 0.000 0.724 57 G HN 0.497 nan 8.290 nan 0.000 0.514 58 T N -2.618 111.958 114.554 0.036 0.000 2.940 58 T HA 0.880 5.231 4.350 0.000 0.000 0.288 58 T C -0.014 174.712 174.700 0.044 0.000 1.045 58 T CA 0.305 62.433 62.100 0.047 0.000 1.018 58 T CB 2.826 71.727 68.868 0.055 0.000 1.151 58 T HN 0.727 nan 8.240 nan 0.000 0.529 59 T N -0.068 114.516 114.554 0.051 0.000 2.696 59 T HA 0.615 4.965 4.350 0.000 0.000 0.291 59 T C -1.757 172.964 174.700 0.036 0.000 1.095 59 T CA -0.964 61.160 62.100 0.041 0.000 1.026 59 T CB 1.474 70.365 68.868 0.040 0.000 1.390 59 T HN 0.691 nan 8.240 nan 0.000 0.513 60 D N 0.411 120.825 120.400 0.024 0.000 2.350 60 D HA 0.597 5.237 4.640 0.000 0.000 0.245 60 D C -0.736 175.570 176.300 0.010 0.000 1.036 60 D CA -0.383 53.621 54.000 0.006 0.000 0.848 60 D CB 1.861 42.663 40.800 0.004 0.000 1.307 60 D HN 0.397 nan 8.370 nan 0.000 0.469 61 I N 1.125 121.687 120.570 -0.013 0.000 2.406 61 I HA 0.230 4.400 4.170 0.000 0.000 0.290 61 I C -0.109 176.052 176.117 0.073 0.000 0.999 61 I CA -0.347 60.979 61.300 0.042 0.000 1.124 61 I CB 1.897 39.904 38.000 0.012 0.000 1.289 61 I HN 0.031 nan 8.210 nan 0.000 0.441 62 T N 6.569 121.195 114.554 0.119 0.000 2.829 62 T HA 0.679 5.029 4.350 0.000 0.000 0.280 62 T C -0.637 174.203 174.700 0.233 0.000 0.999 62 T CA -0.389 61.762 62.100 0.084 0.000 0.983 62 T CB 1.132 70.004 68.868 0.006 0.000 0.968 62 T HN 0.406 nan 8.240 nan 0.000 0.446 63 F N -0.338 119.654 119.950 0.069 0.000 2.650 63 F HA 0.870 5.398 4.527 0.000 0.000 0.320 63 F C -0.144 175.693 175.800 0.063 0.000 1.091 63 F CA -1.198 56.859 58.000 0.095 0.000 0.962 63 F CB 1.180 40.299 39.000 0.198 0.000 1.363 63 F HN 0.523 nan 8.300 nan 0.000 0.482 64 T N -0.566 114.101 114.554 0.188 0.000 2.887 64 T HA 0.772 5.122 4.350 0.000 0.000 0.288 64 T C -0.621 174.206 174.700 0.212 0.000 1.021 64 T CA -0.598 61.550 62.100 0.080 0.000 1.000 64 T CB 1.104 70.001 68.868 0.048 0.000 1.034 64 T HN 1.468 nan 8.240 nan 0.000 0.467 65 C N -0.275 119.116 119.300 0.151 0.000 3.291 65 C HA 0.854 5.314 4.460 0.000 0.000 0.316 65 C C -3.062 171.991 174.990 0.104 0.000 1.391 65 C CA -2.408 56.711 59.018 0.168 0.000 1.394 65 C CB 0.701 28.593 27.740 0.255 0.000 1.744 65 C HN 0.664 nan 8.230 nan 0.000 0.461 66 P HA 0.183 nan 4.420 nan 0.000 0.265 66 P C 0.700 178.048 177.300 0.079 0.000 1.187 66 P CA 0.354 63.495 63.100 0.068 0.000 0.766 66 P CB 0.418 32.153 31.700 0.058 0.000 0.820 67 R N 1.593 122.133 120.500 0.067 0.000 2.127 67 R HA -0.145 4.195 4.340 0.000 0.000 0.238 67 R C 2.196 178.558 176.300 0.103 0.000 1.134 67 R CA 2.132 58.284 56.100 0.086 0.000 0.975 67 R CB -0.698 29.635 30.300 0.055 0.000 0.865 67 R HN 0.630 nan 8.270 nan 0.000 0.447 68 S N 1.036 116.779 115.700 0.073 0.000 2.368 68 S HA -0.142 4.329 4.470 0.000 0.000 0.225 68 S C 1.234 175.870 174.600 0.059 0.000 1.030 68 S CA 1.444 59.680 58.200 0.061 0.000 0.999 68 S CB -0.170 63.056 63.200 0.044 0.000 0.844 68 S HN 0.207 nan 8.310 nan 0.000 0.459 69 D N 1.642 122.083 120.400 0.067 0.000 2.363 69 D HA 0.182 4.823 4.640 0.000 0.000 0.220 69 D C 1.944 178.287 176.300 0.071 0.000 0.994 69 D CA 0.795 54.834 54.000 0.065 0.000 0.890 69 D CB -0.742 40.106 40.800 0.080 0.000 0.906 69 D HN 0.542 nan 8.370 nan 0.000 0.530 70 G N 1.049 109.912 108.800 0.105 0.000 2.453 70 G HA2 -0.317 3.643 3.960 0.000 0.000 0.215 70 G HA3 -0.317 3.643 3.960 0.000 0.000 0.215 70 G C 1.747 176.531 174.900 -0.193 0.000 1.201 70 G CA 0.545 45.742 45.100 0.162 0.000 0.784 70 G HN 0.225 nan 8.290 nan 0.000 0.545 71 R N 0.177 120.425 120.500 -0.419 0.000 2.092 71 R HA 0.048 4.388 4.340 0.000 0.000 0.231 71 R C 2.558 178.648 176.300 -0.351 0.000 1.119 71 R CA 1.404 57.043 56.100 -0.769 0.000 0.970 71 R CB -0.264 29.771 30.300 -0.440 0.000 0.864 71 R HN 0.360 nan 8.270 nan 0.000 0.440 72 R N -0.307 120.096 120.500 -0.161 0.000 2.092 72 R HA -0.042 4.299 4.340 0.000 0.000 0.231 72 R C 1.964 178.243 176.300 -0.036 0.000 1.119 72 R CA 1.434 57.491 56.100 -0.073 0.000 0.970 72 R CB -0.258 30.027 30.300 -0.024 0.000 0.864 72 R HN 0.290 nan 8.270 nan 0.000 0.440 73 A N 1.035 123.853 122.820 -0.003 0.000 1.930 73 A HA -0.165 4.155 4.320 0.000 0.000 0.217 73 A C 2.181 179.808 177.584 0.073 0.000 1.175 73 A CA 1.441 53.536 52.037 0.098 0.000 0.627 73 A CB -0.536 18.619 19.000 0.258 0.000 0.815 73 A HN 0.465 nan 8.150 nan 0.000 0.443 74 M N -0.297 119.272 119.600 -0.052 0.000 2.200 74 M HA -0.105 4.375 4.480 0.000 0.000 0.265 74 M C 1.723 177.995 176.300 -0.046 0.000 1.066 74 M CA 1.862 57.119 55.300 -0.072 0.000 1.127 74 M CB -0.642 31.839 32.600 -0.198 0.000 1.379 74 M HN 0.553 nan 8.290 nan 0.000 0.420 75 E N 0.495 120.649 120.200 -0.076 0.000 2.051 75 E HA -0.183 4.167 4.350 0.000 0.000 0.192 75 E C 2.017 178.628 176.600 0.018 0.000 0.991 75 E CA 1.650 58.030 56.400 -0.033 0.000 0.799 75 E CB -0.196 29.474 29.700 -0.051 0.000 0.748 75 E HN 0.543 nan 8.360 nan 0.000 0.449 76 I N 0.640 121.225 120.570 0.024 0.000 2.118 76 I HA -0.314 3.856 4.170 0.000 0.000 0.241 76 I C 2.136 178.314 176.117 0.102 0.000 1.070 76 I CA 0.845 62.175 61.300 0.051 0.000 1.327 76 I CB -0.205 37.821 38.000 0.044 0.000 1.034 76 I HN 0.142 nan 8.210 nan 0.000 0.405 77 L N 0.357 121.644 121.223 0.106 0.000 1.976 77 L HA -0.205 4.135 4.340 0.000 0.000 0.209 77 L C 2.424 179.515 176.870 0.368 0.000 1.071 77 L CA 1.751 56.707 54.840 0.193 0.000 0.746 77 L CB -1.340 40.675 42.059 -0.074 0.000 0.890 77 L HN 0.155 nan 8.230 nan 0.000 0.432 78 K N -0.079 120.451 120.400 0.216 0.000 2.107 78 K HA -0.250 4.070 4.320 0.000 0.000 0.211 78 K C 2.101 178.802 176.600 0.169 0.000 1.049 78 K CA 1.458 57.873 56.287 0.213 0.000 0.927 78 K CB -0.105 32.457 32.500 0.102 0.000 0.714 78 K HN 0.124 nan 8.250 nan 0.000 0.452 79 K N 0.275 120.747 120.400 0.119 0.000 2.148 79 K HA -0.042 4.278 4.320 0.000 0.000 0.204 79 K C 1.482 178.113 176.600 0.052 0.000 1.050 79 K CA 0.621 56.949 56.287 0.068 0.000 0.942 79 K CB -0.075 32.453 32.500 0.047 0.000 0.724 79 K HN 0.024 nan 8.250 nan 0.000 0.446 80 L N 0.933 122.220 121.223 0.105 0.000 2.627 80 L HA 0.135 4.475 4.340 0.000 0.000 0.232 80 L C 1.852 178.564 176.870 -0.263 0.000 1.150 80 L CA 0.887 55.732 54.840 0.009 0.000 0.917 80 L CB -1.045 41.087 42.059 0.122 0.000 1.104 80 L HN 0.261 nan 8.230 nan 0.000 0.445 81 Q N 1.053 120.747 119.800 -0.178 0.000 2.079 81 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 81 Q C 1.239 177.023 176.000 -0.360 0.000 0.974 81 Q CA 1.069 56.634 55.803 -0.396 0.000 0.840 81 Q CB 0.100 28.846 28.738 0.012 0.000 0.898 81 Q HN 0.399 nan 8.270 nan 0.000 0.430 82 V N 1.049 120.850 119.914 -0.189 0.000 2.568 82 V HA 0.182 4.302 4.120 0.000 0.000 0.270 82 V C 0.521 176.497 176.094 -0.197 0.000 0.963 82 V CA 1.874 64.083 62.300 -0.151 0.000 1.161 82 V CB -1.043 30.726 31.823 -0.089 0.000 0.969 82 V HN 0.579 nan 8.190 nan 0.000 0.464 83 Q N 2.320 121.987 119.800 -0.222 0.000 1.262 83 Q HA 0.436 4.776 4.340 0.000 0.000 0.128 83 Q C 2.051 177.930 176.000 -0.201 0.000 0.660 83 Q CA 1.645 57.318 55.803 -0.217 0.000 0.607 83 Q CB -0.844 27.724 28.738 -0.283 0.000 1.076 83 Q HN 2.710 nan 8.270 nan 0.000 0.323 84 G N 0.598 109.272 108.800 -0.210 0.000 2.383 84 G HA2 -0.384 3.576 3.960 0.000 0.000 0.229 84 G HA3 -0.384 3.576 3.960 0.000 0.000 0.229 84 G C 1.254 176.011 174.900 -0.239 0.000 1.089 84 G CA 0.741 45.742 45.100 -0.165 0.000 0.640 84 G HN 0.959 nan 8.290 nan 0.000 0.510 85 N N 0.121 118.575 118.700 -0.409 0.000 1.409 85 N HA -0.213 4.527 4.740 0.000 0.000 0.113 85 N C 0.736 175.891 175.510 -0.592 0.000 0.398 85 N CA 2.628 55.203 53.050 -0.792 0.000 0.788 85 N CB -0.695 36.824 38.487 -1.613 0.000 0.637 85 N HN 0.910 nan 8.380 nan 0.000 1.398 86 W N -2.778 118.515 121.300 -0.011 0.000 3.025 86 W HA 0.275 4.935 4.660 0.000 0.000 0.343 86 W C 1.153 177.670 176.519 -0.003 0.000 1.246 86 W CA 0.103 57.444 57.345 -0.007 0.000 1.178 86 W CB -0.186 29.268 29.460 -0.009 0.000 1.463 86 W HN 0.100 nan 8.180 nan 0.000 0.578 87 T N -2.089 112.616 114.554 0.251 0.000 2.978 87 T HA 0.053 4.403 4.350 0.000 0.000 0.262 87 T C 0.317 175.111 174.700 0.157 0.000 1.063 87 T CA 1.096 63.283 62.100 0.145 0.000 1.140 87 T CB 0.596 69.523 68.868 0.098 0.000 0.886 87 T HN 0.454 nan 8.240 nan 0.000 0.470 88 N N -1.096 117.724 118.700 0.200 0.000 3.043 88 N HA 0.441 5.181 4.740 0.000 0.000 0.243 88 N C -2.342 173.241 175.510 0.122 0.000 1.347 88 N CA -0.763 52.380 53.050 0.154 0.000 0.896 88 N CB 2.246 40.785 38.487 0.087 0.000 1.501 88 N HN -0.016 nan 8.380 nan 0.000 0.504 89 V N 2.392 122.359 119.914 0.089 0.000 2.540 89 V HA 0.592 4.712 4.120 0.000 0.000 0.302 89 V C -0.263 175.842 176.094 0.018 0.000 1.035 89 V CA -0.585 61.715 62.300 -0.000 0.000 0.873 89 V CB 1.485 33.294 31.823 -0.024 0.000 0.992 89 V HN 0.475 nan 8.190 nan 0.000 0.428 90 L N 3.716 124.938 121.223 -0.002 0.000 2.319 90 L HA 0.678 5.019 4.340 0.000 0.000 0.267 90 L C -1.337 175.576 176.870 0.072 0.000 1.011 90 L CA -0.876 53.982 54.840 0.031 0.000 0.818 90 L CB 2.190 44.251 42.059 0.003 0.000 1.316 90 L HN 0.652 nan 8.230 nan 0.000 0.432 91 Y N 0.933 121.189 120.300 -0.073 0.000 2.492 91 Y HA 0.536 5.086 4.550 0.000 0.000 0.346 91 Y C -1.591 174.267 175.900 -0.070 0.000 0.997 91 Y CA -1.402 56.648 58.100 -0.084 0.000 1.025 91 Y CB 1.925 40.352 38.460 -0.055 0.000 1.263 91 Y HN 0.523 nan 8.280 nan 0.000 0.454 92 D N 3.945 123.973 120.400 -0.621 0.000 2.470 92 D HA 0.181 4.821 4.640 0.000 0.000 0.233 92 D C -1.177 174.764 176.300 -0.599 0.000 1.372 92 D CA -0.439 53.243 54.000 -0.529 0.000 0.994 92 D CB 0.813 41.462 40.800 -0.252 0.000 1.377 92 D HN 0.639 nan 8.370 nan 0.000 0.586 93 D N 2.175 122.187 120.400 -0.646 0.000 2.491 93 D HA 0.056 4.697 4.640 0.000 0.000 0.228 93 D C 0.105 176.293 176.300 -0.188 0.000 1.183 93 D CA -0.016 53.761 54.000 -0.372 0.000 0.827 93 D CB 0.167 40.786 40.800 -0.302 0.000 0.989 93 D HN 0.410 nan 8.370 nan 0.000 0.494 94 Q N 0.175 119.872 119.800 -0.171 0.000 2.129 94 Q HA 0.259 4.599 4.340 0.000 0.000 0.274 94 Q C -0.664 175.287 176.000 -0.081 0.000 0.854 94 Q CA -0.285 55.457 55.803 -0.102 0.000 1.123 94 Q CB 2.064 30.748 28.738 -0.091 0.000 1.226 94 Q HN 0.134 nan 8.270 nan 0.000 0.454 95 V N -0.052 119.811 119.914 -0.085 0.000 2.617 95 V HA 0.846 4.966 4.120 0.000 0.000 0.298 95 V C -0.088 175.984 176.094 -0.035 0.000 1.048 95 V CA -0.272 61.992 62.300 -0.061 0.000 0.964 95 V CB 1.574 33.353 31.823 -0.072 0.000 1.004 95 V HN 0.318 nan 8.190 nan 0.000 0.466 96 G N 4.183 112.972 108.800 -0.019 0.000 2.524 96 G HA2 0.527 4.488 3.960 0.000 0.000 0.310 96 G HA3 0.527 4.488 3.960 0.000 0.000 0.310 96 G C -1.399 173.507 174.900 0.011 0.000 1.279 96 G CA -0.666 44.433 45.100 -0.002 0.000 0.974 96 G HN 0.728 nan 8.290 nan 0.000 0.484 97 K N 1.073 121.485 120.400 0.019 0.000 2.274 97 K HA 0.591 4.911 4.320 0.000 0.000 0.262 97 K C -1.399 175.231 176.600 0.049 0.000 0.961 97 K CA -0.603 55.704 56.287 0.034 0.000 0.833 97 K CB 2.143 34.659 32.500 0.027 0.000 1.102 97 K HN 0.348 nan 8.250 nan 0.000 0.436 98 V N 2.872 122.833 119.914 0.079 0.000 2.540 98 V HA 0.571 4.692 4.120 0.000 0.000 0.302 98 V C -1.381 174.817 176.094 0.173 0.000 1.035 98 V CA -0.216 62.148 62.300 0.105 0.000 0.873 98 V CB 2.041 33.919 31.823 0.092 0.000 0.992 98 V HN 0.839 nan 8.190 nan 0.000 0.428 99 S N 6.387 122.174 115.700 0.144 0.000 2.538 99 S HA 0.652 5.122 4.470 0.000 0.000 0.288 99 S C -1.118 173.569 174.600 0.144 0.000 1.108 99 S CA -0.461 57.818 58.200 0.132 0.000 0.971 99 S CB 1.637 64.862 63.200 0.042 0.000 1.041 99 S HN 0.885 nan 8.310 nan 0.000 0.483 100 L N 4.104 125.433 121.223 0.177 0.000 2.275 100 L HA 0.704 5.044 4.340 0.000 0.000 0.288 100 L C -1.051 175.786 176.870 -0.055 0.000 1.046 100 L CA -0.172 54.709 54.840 0.068 0.000 0.805 100 L CB 0.904 43.039 42.059 0.127 0.000 1.193 100 L HN 0.461 nan 8.230 nan 0.000 0.426 101 V N 5.327 125.197 119.914 -0.072 0.000 2.581 101 V HA 1.017 5.137 4.120 0.000 0.000 0.303 101 V C 0.494 176.532 176.094 -0.093 0.000 1.041 101 V CA 0.300 62.556 62.300 -0.073 0.000 0.907 101 V CB 0.881 32.677 31.823 -0.045 0.000 0.994 101 V HN 1.072 nan 8.190 nan 0.000 0.442 102 G N 2.273 111.021 108.800 -0.086 0.000 2.441 102 G HA2 0.763 4.723 3.960 0.000 0.000 0.225 102 G HA3 0.763 4.723 3.960 0.000 0.000 0.225 102 G C -1.271 173.584 174.900 -0.074 0.000 1.200 102 G CA 0.367 45.415 45.100 -0.087 0.000 0.947 102 G HN 1.492 nan 8.290 nan 0.000 0.484 103 A N -2.192 120.582 122.820 -0.076 0.000 2.605 103 A HA 0.821 5.141 4.320 0.000 0.000 0.294 103 A C 0.626 178.175 177.584 -0.058 0.000 1.062 103 A CA 1.014 53.016 52.037 -0.059 0.000 0.682 103 A CB 0.866 19.839 19.000 -0.045 0.000 1.278 103 A HN 2.740 nan 8.150 nan 0.000 0.410 104 G N 0.148 108.926 108.800 -0.036 0.000 2.225 104 G HA2 -0.195 3.765 3.960 0.000 0.000 0.264 104 G HA3 -0.195 3.765 3.960 0.000 0.000 0.264 104 G C 0.548 175.451 174.900 0.004 0.000 1.060 104 G CA 0.744 45.837 45.100 -0.013 0.000 0.833 104 G HN 0.863 nan 8.290 nan 0.000 0.498 105 M N -0.865 118.729 119.600 -0.010 0.000 2.514 105 M HA 0.152 4.632 4.480 0.000 0.000 0.258 105 M C 2.383 178.708 176.300 0.042 0.000 1.119 105 M CA 1.294 56.597 55.300 0.006 0.000 1.111 105 M CB 0.042 32.614 32.600 -0.048 0.000 1.390 105 M HN 0.342 nan 8.290 nan 0.000 0.475 106 K N 0.595 121.012 120.400 0.028 0.000 2.057 106 K HA -0.110 4.211 4.320 0.000 0.000 0.206 106 K C 1.694 178.313 176.600 0.032 0.000 1.050 106 K CA 1.740 58.039 56.287 0.019 0.000 0.935 106 K CB 0.039 32.542 32.500 0.006 0.000 0.715 106 K HN 0.310 nan 8.250 nan 0.000 0.439 107 S N -0.371 115.366 115.700 0.062 0.000 2.650 107 S HA -0.015 4.455 4.470 0.000 0.000 0.219 107 S C 0.174 174.741 174.600 -0.055 0.000 0.960 107 S CA -0.136 58.082 58.200 0.029 0.000 0.925 107 S CB -0.180 63.058 63.200 0.064 0.000 0.775 107 S HN 0.266 nan 8.310 nan 0.000 0.525 108 H N 1.307 120.378 119.070 0.001 0.000 2.448 108 H HA 0.260 4.816 4.556 0.001 0.000 0.237 108 H C -2.343 172.998 175.328 0.021 0.000 1.391 108 H CA -1.505 54.552 56.048 0.014 0.000 1.477 108 H CB 1.566 31.338 29.762 0.017 0.000 1.520 108 H HN 0.234 nan 8.280 nan 0.000 0.502 109 P HA -0.113 nan 4.420 nan 0.000 0.218 109 P C 1.888 179.237 177.300 0.081 0.000 1.148 109 P CA 1.046 64.173 63.100 0.044 0.000 0.822 109 P CB 0.187 31.892 31.700 0.009 0.000 0.784 110 G N 0.048 108.908 108.800 0.099 0.000 2.475 110 G HA2 -0.274 3.687 3.960 0.000 0.000 0.220 110 G HA3 -0.274 3.687 3.960 0.000 0.000 0.220 110 G C 1.603 176.626 174.900 0.204 0.000 1.125 110 G CA 0.864 46.046 45.100 0.136 0.000 0.755 110 G HN 0.185 nan 8.290 nan 0.000 0.565 111 V N 0.864 120.913 119.914 0.226 0.000 2.261 111 V HA -0.197 3.923 4.120 0.000 0.000 0.246 111 V C 3.158 179.419 176.094 0.278 0.000 1.047 111 V CA 2.440 64.902 62.300 0.271 0.000 1.015 111 V CB -1.012 30.872 31.823 0.101 0.000 0.642 111 V HN 0.414 nan 8.190 nan 0.000 0.446 112 T N 0.324 114.966 114.554 0.147 0.000 2.746 112 T HA -0.144 4.206 4.350 0.000 0.000 0.267 112 T C 2.064 176.869 174.700 0.174 0.000 1.039 112 T CA 1.532 63.697 62.100 0.109 0.000 1.142 112 T CB -0.466 68.417 68.868 0.025 0.000 0.866 112 T HN 0.566 nan 8.240 nan 0.000 0.444 113 A N 1.843 124.751 122.820 0.147 0.000 1.865 113 A HA -0.181 4.139 4.320 0.000 0.000 0.217 113 A C 2.198 179.872 177.584 0.150 0.000 1.191 113 A CA 1.781 53.892 52.037 0.124 0.000 0.623 113 A CB -0.619 18.434 19.000 0.088 0.000 0.826 113 A HN 0.574 nan 8.150 nan 0.000 0.444 114 E N -1.743 118.567 120.200 0.183 0.000 2.208 114 E HA -0.085 4.265 4.350 0.000 0.000 0.193 114 E C 1.672 178.356 176.600 0.139 0.000 0.988 114 E CA 0.758 57.217 56.400 0.098 0.000 0.828 114 E CB -0.198 29.509 29.700 0.013 0.000 0.763 114 E HN 0.718 nan 8.360 nan 0.000 0.478 115 F N 1.148 121.241 119.950 0.237 0.000 2.075 115 F HA -0.247 4.280 4.527 0.000 0.000 0.297 115 F C 2.142 178.001 175.800 0.099 0.000 1.113 115 F CA 1.199 59.347 58.000 0.246 0.000 1.218 115 F CB 0.087 39.229 39.000 0.238 0.000 0.984 115 F HN -0.034 nan 8.300 nan 0.000 0.472 116 M N 0.253 120.089 119.600 0.393 0.000 2.213 116 M HA -0.188 4.292 4.480 0.000 0.000 0.263 116 M C 1.958 178.311 176.300 0.087 0.000 1.062 116 M CA 1.474 56.910 55.300 0.227 0.000 1.105 116 M CB -1.451 31.250 32.600 0.170 0.000 1.385 116 M HN 0.295 nan 8.290 nan 0.000 0.417 117 E N 0.213 120.448 120.200 0.058 0.000 2.072 117 E HA -0.063 4.287 4.350 0.000 0.000 0.190 117 E C 2.172 178.741 176.600 -0.052 0.000 0.982 117 E CA 1.069 57.469 56.400 -0.001 0.000 0.803 117 E CB -0.084 29.610 29.700 -0.009 0.000 0.755 117 E HN 0.495 nan 8.360 nan 0.000 0.453 118 A N 1.039 123.797 122.820 -0.103 0.000 1.883 118 A HA -0.201 4.119 4.320 0.000 0.000 0.217 118 A C 2.091 179.600 177.584 -0.126 0.000 1.186 118 A CA 1.286 53.228 52.037 -0.157 0.000 0.624 118 A CB -0.533 18.315 19.000 -0.252 0.000 0.822 118 A HN 0.115 nan 8.150 nan 0.000 0.444 119 L N -0.479 120.667 121.223 -0.129 0.000 2.093 119 L HA -0.068 4.272 4.340 0.000 0.000 0.208 119 L C 2.566 179.410 176.870 -0.044 0.000 1.085 119 L CA 1.966 56.751 54.840 -0.093 0.000 0.755 119 L CB -0.726 41.283 42.059 -0.082 0.000 0.904 119 L HN 0.506 nan 8.230 nan 0.000 0.435 120 R N -0.134 120.350 120.500 -0.026 0.000 2.091 120 R HA -0.176 4.164 4.340 0.000 0.000 0.238 120 R C 1.217 177.503 176.300 -0.023 0.000 1.136 120 R CA 1.808 57.900 56.100 -0.014 0.000 0.959 120 R CB -0.208 30.090 30.300 -0.003 0.000 0.856 120 R HN 0.314 nan 8.270 nan 0.000 0.437 121 D N 0.253 120.631 120.400 -0.036 0.000 2.363 121 D HA -0.046 4.594 4.640 0.000 0.000 0.226 121 D C 0.985 177.263 176.300 -0.037 0.000 1.020 121 D CA 0.720 54.698 54.000 -0.036 0.000 0.892 121 D CB 0.648 41.420 40.800 -0.046 0.000 0.900 121 D HN 0.288 nan 8.370 nan 0.000 0.531 122 V N -2.021 117.870 119.914 -0.039 0.000 3.006 122 V HA 0.286 4.406 4.120 0.000 0.000 0.357 122 V C 0.387 176.466 176.094 -0.025 0.000 1.377 122 V CA -0.674 61.606 62.300 -0.033 0.000 1.198 122 V CB -0.369 31.431 31.823 -0.038 0.000 1.216 122 V HN -0.106 nan 8.190 nan 0.000 0.520 123 N N 0.511 119.198 118.700 -0.021 0.000 2.714 123 N HA -0.175 4.565 4.740 0.000 0.000 0.252 123 N C -0.506 174.996 175.510 -0.013 0.000 1.014 123 N CA 1.100 54.142 53.050 -0.014 0.000 0.735 123 N CB -1.180 37.300 38.487 -0.012 0.000 0.924 123 N HN 0.602 nan 8.380 nan 0.000 0.540 124 V N 1.345 121.251 119.914 -0.014 0.000 2.417 124 V HA 0.329 4.449 4.120 0.000 0.000 0.291 124 V C 0.522 176.616 176.094 0.001 0.000 1.024 124 V CA -0.945 61.349 62.300 -0.010 0.000 0.861 124 V CB 1.652 33.464 31.823 -0.018 0.000 0.985 124 V HN 0.451 nan 8.190 nan 0.000 0.436 125 N N 4.050 122.753 118.700 0.005 0.000 2.472 125 N HA 0.452 5.192 4.740 0.000 0.000 0.277 125 N C -0.713 174.810 175.510 0.023 0.000 1.081 125 N CA -0.304 52.753 53.050 0.012 0.000 0.973 125 N CB 0.817 39.308 38.487 0.007 0.000 1.105 125 N HN 0.601 nan 8.380 nan 0.000 0.470 126 I N 2.742 123.334 120.570 0.037 0.000 2.342 126 I HA 0.151 4.321 4.170 0.000 0.000 0.291 126 I C 1.053 177.191 176.117 0.035 0.000 1.010 126 I CA -0.087 61.244 61.300 0.052 0.000 1.308 126 I CB 1.369 39.420 38.000 0.086 0.000 1.400 126 I HN 0.687 nan 8.210 nan 0.000 0.488 127 E N 4.734 124.951 120.200 0.027 0.000 2.244 127 E HA 0.225 4.575 4.350 0.000 0.000 0.196 127 E C -0.603 176.004 176.600 0.012 0.000 0.939 127 E CA 0.476 56.884 56.400 0.013 0.000 0.884 127 E CB 0.522 30.223 29.700 0.000 0.000 0.850 127 E HN 0.344 nan 8.360 nan 0.000 0.481 128 L N 0.659 121.892 121.223 0.016 0.000 2.409 128 L HA 0.475 4.815 4.340 0.000 0.000 0.262 128 L C -0.989 175.891 176.870 0.017 0.000 0.992 128 L CA -0.380 54.468 54.840 0.013 0.000 0.817 128 L CB 2.256 44.318 42.059 0.005 0.000 1.350 128 L HN -0.063 nan 8.230 nan 0.000 0.411 129 I N 0.756 121.329 120.570 0.005 0.000 2.608 129 I HA 0.686 4.856 4.170 0.000 0.000 0.295 129 I C -0.594 175.507 176.117 -0.028 0.000 1.049 129 I CA -0.519 60.772 61.300 -0.015 0.000 1.063 129 I CB 2.240 40.228 38.000 -0.020 0.000 1.248 129 I HN 0.504 nan 8.210 nan 0.000 0.424 130 S N 3.590 119.259 115.700 -0.051 0.000 2.653 130 S HA 0.581 5.051 4.470 0.000 0.000 0.268 130 S C -0.676 173.875 174.600 -0.081 0.000 1.153 130 S CA -0.421 57.749 58.200 -0.049 0.000 1.036 130 S CB 1.007 64.190 63.200 -0.028 0.000 1.103 130 S HN 0.835 nan 8.310 nan 0.000 0.466 131 T N 0.907 115.409 114.554 -0.086 0.000 2.864 131 T HA 0.942 5.292 4.350 0.000 0.000 0.289 131 T C -0.235 174.417 174.700 -0.081 0.000 1.082 131 T CA -0.152 61.881 62.100 -0.112 0.000 1.009 131 T CB 1.629 70.406 68.868 -0.150 0.000 1.234 131 T HN 1.391 nan 8.240 nan 0.000 0.526 132 S N -0.686 114.962 115.700 -0.085 0.000 2.661 132 S HA 0.395 4.866 4.470 0.000 0.000 0.268 132 S C 0.498 175.059 174.600 -0.064 0.000 1.162 132 S CA -0.820 57.342 58.200 -0.063 0.000 0.817 132 S CB 0.832 64.001 63.200 -0.053 0.000 1.141 132 S HN 0.757 nan 8.310 nan 0.000 0.477 133 E N 0.289 120.460 120.200 -0.047 0.000 2.267 133 E HA -0.109 4.241 4.350 0.000 0.000 0.197 133 E C 1.407 177.974 176.600 -0.054 0.000 0.998 133 E CA 1.817 58.192 56.400 -0.042 0.000 0.830 133 E CB -0.520 29.163 29.700 -0.028 0.000 0.751 133 E HN 0.683 nan 8.360 nan 0.000 0.491 134 I N -2.388 118.147 120.570 -0.058 0.000 4.082 134 I HA 0.285 4.455 4.170 0.000 0.000 0.337 134 I C 0.395 176.467 176.117 -0.075 0.000 1.352 134 I CA -0.502 60.760 61.300 -0.062 0.000 1.097 134 I CB 0.607 38.578 38.000 -0.048 0.000 1.048 134 I HN -0.179 nan 8.210 nan 0.000 0.393 135 R N 1.451 121.897 120.500 -0.090 0.000 2.579 135 R HA 0.558 4.898 4.340 0.000 0.000 0.260 135 R C -2.140 174.067 176.300 -0.156 0.000 1.103 135 R CA -0.609 55.428 56.100 -0.106 0.000 0.942 135 R CB 1.684 31.939 30.300 -0.074 0.000 1.251 135 R HN 0.229 nan 8.270 nan 0.000 0.450 136 I N 3.677 124.110 120.570 -0.228 0.000 2.412 136 I HA 0.257 4.427 4.170 0.000 0.000 0.279 136 I C -0.527 175.376 176.117 -0.358 0.000 1.063 136 I CA -0.590 60.463 61.300 -0.411 0.000 1.193 136 I CB 1.796 39.317 38.000 -0.797 0.000 1.370 136 I HN 0.563 nan 8.210 nan 0.000 0.479 137 S N 5.216 120.801 115.700 -0.191 0.000 2.480 137 S HA 0.592 5.062 4.470 0.000 0.000 0.286 137 S C -0.051 174.524 174.600 -0.041 0.000 1.180 137 S CA -0.665 57.496 58.200 -0.065 0.000 1.075 137 S CB 1.736 64.917 63.200 -0.032 0.000 0.996 137 S HN 0.420 nan 8.310 nan 0.000 0.487 138 V N 1.808 121.765 119.914 0.072 0.000 2.823 138 V HA 0.650 4.770 4.120 0.000 0.000 0.312 138 V C -0.671 175.469 176.094 0.076 0.000 1.072 138 V CA -1.090 61.266 62.300 0.093 0.000 0.937 138 V CB 1.230 33.174 31.823 0.202 0.000 1.013 138 V HN 0.731 nan 8.190 nan 0.000 0.430 139 L N 4.710 125.961 121.223 0.046 0.000 2.325 139 L HA 0.744 5.085 4.340 0.000 0.000 0.279 139 L C -0.136 176.752 176.870 0.029 0.000 1.054 139 L CA -0.461 54.396 54.840 0.028 0.000 0.804 139 L CB 1.476 43.538 42.059 0.006 0.000 1.200 139 L HN 0.857 nan 8.230 nan 0.000 0.436 140 I N -1.242 119.340 120.570 0.019 0.000 3.279 140 I HA 0.549 4.719 4.170 0.000 0.000 0.315 140 I C -0.644 175.470 176.117 -0.005 0.000 1.225 140 I CA -1.423 59.884 61.300 0.012 0.000 0.947 140 I CB 1.580 39.592 38.000 0.021 0.000 1.293 140 I HN 0.283 nan 8.210 nan 0.000 0.468 141 R N 2.151 122.645 120.500 -0.010 0.000 2.566 141 R HA -0.016 4.324 4.340 0.000 0.000 0.273 141 R C 1.115 177.406 176.300 -0.015 0.000 0.981 141 R CA 0.432 56.521 56.100 -0.018 0.000 1.091 141 R CB -0.303 29.987 30.300 -0.017 0.000 0.924 141 R HN 0.857 nan 8.270 nan 0.000 0.411 142 E N 1.587 121.775 120.200 -0.021 0.000 2.171 142 E HA -0.257 4.093 4.350 0.000 0.000 0.197 142 E C 0.076 176.670 176.600 -0.010 0.000 0.997 142 E CA 1.500 57.891 56.400 -0.016 0.000 0.810 142 E CB 0.265 29.951 29.700 -0.022 0.000 0.738 142 E HN 0.468 nan 8.360 nan 0.000 0.467 143 D N 0.263 120.656 120.400 -0.013 0.000 2.347 143 D HA -0.065 4.575 4.640 0.000 0.000 0.213 143 D C 0.675 176.970 176.300 -0.008 0.000 0.985 143 D CA 0.487 54.481 54.000 -0.010 0.000 0.879 143 D CB -0.004 40.789 40.800 -0.012 0.000 0.919 143 D HN 0.167 nan 8.370 nan 0.000 0.526 144 D N -0.127 120.269 120.400 -0.007 0.000 2.340 144 D HA -0.014 4.626 4.640 0.000 0.000 0.220 144 D C 1.935 178.232 176.300 -0.004 0.000 1.039 144 D CA -0.138 53.858 54.000 -0.007 0.000 0.866 144 D CB 0.295 41.090 40.800 -0.007 0.000 0.913 144 D HN 0.078 nan 8.370 nan 0.000 0.523 145 L N 1.085 122.308 121.223 0.001 0.000 2.012 145 L HA -0.173 4.167 4.340 0.000 0.000 0.210 145 L C 1.803 178.680 176.870 0.012 0.000 1.073 145 L CA 1.762 56.607 54.840 0.008 0.000 0.748 145 L CB -0.572 41.493 42.059 0.011 0.000 0.891 145 L HN -0.066 nan 8.230 nan 0.000 0.431 146 D N -1.199 119.206 120.400 0.009 0.000 2.097 146 D HA -0.162 4.478 4.640 0.000 0.000 0.195 146 D C 2.142 178.448 176.300 0.010 0.000 0.989 146 D CA 1.360 55.367 54.000 0.012 0.000 0.827 146 D CB 0.047 40.849 40.800 0.003 0.000 0.966 146 D HN 0.344 nan 8.370 nan 0.000 0.456 147 A N 0.569 123.388 122.820 -0.002 0.000 1.877 147 A HA 0.020 4.340 4.320 0.000 0.000 0.216 147 A C 2.377 179.949 177.584 -0.021 0.000 1.186 147 A CA 2.379 54.409 52.037 -0.011 0.000 0.620 147 A CB -1.203 17.787 19.000 -0.017 0.000 0.822 147 A HN 0.321 nan 8.150 nan 0.000 0.443 148 A N 0.034 122.838 122.820 -0.027 0.000 1.841 148 A HA 0.066 4.386 4.320 0.000 0.000 0.216 148 A C 2.589 180.140 177.584 -0.056 0.000 1.199 148 A CA 2.779 54.779 52.037 -0.062 0.000 0.621 148 A CB -1.409 17.562 19.000 -0.049 0.000 0.835 148 A HN 1.250 nan 8.150 nan 0.000 0.445 149 A N -0.287 122.534 122.820 0.002 0.000 1.869 149 A HA -0.288 4.032 4.320 0.000 0.000 0.218 149 A C 2.258 179.937 177.584 0.159 0.000 1.203 149 A CA 2.168 54.247 52.037 0.070 0.000 0.638 149 A CB -0.649 18.426 19.000 0.124 0.000 0.831 149 A HN 0.588 nan 8.150 nan 0.000 0.450 150 R N -0.839 119.736 120.500 0.125 0.000 2.096 150 R HA -0.047 4.293 4.340 0.000 0.000 0.235 150 R C 2.490 178.830 176.300 0.066 0.000 1.127 150 R CA 1.159 57.328 56.100 0.115 0.000 0.968 150 R CB -0.479 29.841 30.300 0.033 0.000 0.861 150 R HN 0.552 nan 8.270 nan 0.000 0.440 151 A N 1.161 123.979 122.820 -0.004 0.000 1.902 151 A HA -0.122 4.198 4.320 0.000 0.000 0.217 151 A C 2.141 179.671 177.584 -0.090 0.000 1.181 151 A CA 1.161 53.162 52.037 -0.059 0.000 0.623 151 A CB -0.479 18.464 19.000 -0.095 0.000 0.818 151 A HN 0.179 nan 8.150 nan 0.000 0.443 152 L N -1.505 119.664 121.223 -0.091 0.000 2.141 152 L HA -0.154 4.186 4.340 0.000 0.000 0.209 152 L C 2.616 179.502 176.870 0.027 0.000 1.094 152 L CA 1.023 55.829 54.840 -0.058 0.000 0.763 152 L CB -0.674 41.320 42.059 -0.108 0.000 0.908 152 L HN 0.465 nan 8.230 nan 0.000 0.437 153 H N -0.423 118.668 119.070 0.035 0.000 2.353 153 H HA -0.183 4.373 4.556 0.000 0.000 0.300 153 H C 2.170 177.510 175.328 0.019 0.000 1.090 153 H CA 1.910 57.985 56.048 0.047 0.000 1.327 153 H CB 0.230 30.004 29.762 0.020 0.000 1.383 153 H HN 0.332 nan 8.280 nan 0.000 0.508 154 E N 1.128 121.384 120.200 0.093 0.000 2.028 154 E HA -0.196 4.155 4.350 0.000 0.000 0.191 154 E C 2.356 178.914 176.600 -0.070 0.000 0.988 154 E CA 1.460 57.865 56.400 0.008 0.000 0.799 154 E CB -0.085 29.602 29.700 -0.021 0.000 0.755 154 E HN 0.188 nan 8.360 nan 0.000 0.447 155 Q N -0.512 119.176 119.800 -0.186 0.000 2.135 155 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 155 Q C 1.164 176.852 176.000 -0.520 0.000 0.981 155 Q CA 1.872 57.422 55.803 -0.422 0.000 0.856 155 Q CB -0.287 28.052 28.738 -0.665 0.000 0.902 155 Q HN 0.465 nan 8.270 nan 0.000 0.425 156 F N -0.878 119.064 119.950 -0.014 0.000 2.678 156 F HA 0.289 4.816 4.527 -0.000 0.000 0.305 156 F C 0.020 175.822 175.800 0.003 0.000 1.090 156 F CA -0.554 57.442 58.000 -0.007 0.000 1.272 156 F CB 0.424 39.413 39.000 -0.018 0.000 1.060 156 F HN -0.118 nan 8.300 nan 0.000 0.576 157 Q N 1.541 121.416 119.800 0.126 0.000 2.454 157 Q HA -0.153 4.187 4.340 0.000 0.000 0.341 157 Q C -0.880 175.192 176.000 0.120 0.000 1.437 157 Q CA 0.225 56.088 55.803 0.100 0.000 0.935 157 Q CB -1.326 27.453 28.738 0.067 0.000 1.164 157 Q HN 0.140 nan 8.270 nan 0.000 0.373 158 L N -0.255 121.064 121.223 0.160 0.000 2.371 158 L HA 0.804 5.144 4.340 0.000 0.000 0.272 158 L C 1.289 178.245 176.870 0.142 0.000 1.124 158 L CA 1.409 56.343 54.840 0.155 0.000 0.816 158 L CB 0.824 42.986 42.059 0.173 0.000 1.129 158 L HN 0.556 nan 8.230 nan 0.000 0.448 159 G N 0.000 108.857 108.800 0.096 0.000 5.446 159 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 159 G CA 0.000 45.139 45.100 0.065 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925