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 2fps_1_A DATA FIRST_RESID 3 DATA SEQUENCE SQKYLFIDRD GTLISEPPSD FQVDRFDKLA FEPGVIPQLL KLQKAGYKLV DATA SEQUENCE MITNQDGLGT QSFPQADFDG PHNLMMQIFT SQGVQFDEVL ICPHLPADEC DATA SEQUENCE DCRKPKVKLV ERYLXXXXMD RANSYVIGDR ATDIQLAENM GINGLRYDRE DATA SEQUENCE TLNWPMIGEQ LT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.604 174.600 0.006 0.000 1.055 3 S CA 0.000 58.217 58.200 0.029 0.000 1.107 3 S CB 0.000 63.240 63.200 0.067 0.000 0.593 4 Q N 1.393 121.208 119.800 0.026 0.000 2.256 4 Q HA 0.488 4.844 4.340 0.026 0.000 0.254 4 Q C -1.214 174.705 176.000 -0.135 0.000 0.916 4 Q CA 0.055 55.791 55.803 -0.110 0.000 0.932 4 Q CB 0.735 29.366 28.738 -0.179 0.000 1.207 4 Q HN 0.476 nan 8.270 nan 0.000 0.426 5 K N 3.593 123.847 120.400 -0.243 0.000 2.312 5 K HA 0.204 4.539 4.320 0.026 0.000 0.287 5 K C -0.987 175.485 176.600 -0.214 0.000 1.062 5 K CA -0.062 56.137 56.287 -0.147 0.000 0.934 5 K CB 0.531 32.805 32.500 -0.376 0.000 1.027 5 K HN 0.528 nan 8.250 nan 0.000 0.478 6 Y N 1.850 122.237 120.300 0.146 0.000 2.468 6 Y HA 0.390 4.956 4.550 0.026 0.000 0.342 6 Y C -0.072 175.838 175.900 0.016 0.000 1.021 6 Y CA -0.982 57.085 58.100 -0.055 0.000 1.079 6 Y CB 1.438 39.645 38.460 -0.421 0.000 1.226 6 Y HN 0.260 nan 8.280 nan 0.000 0.460 7 L N 3.827 125.068 121.223 0.030 0.000 2.319 7 L HA 0.442 4.798 4.340 0.026 0.000 0.281 7 L C -1.386 175.385 176.870 -0.165 0.000 1.005 7 L CA -0.513 54.351 54.840 0.040 0.000 0.828 7 L CB 0.836 42.912 42.059 0.028 0.000 1.227 7 L HN 0.496 nan 8.230 nan 0.000 0.415 8 F N 4.524 124.554 119.950 0.132 0.000 2.375 8 F HA 0.447 4.989 4.527 0.024 0.000 0.362 8 F C 0.358 176.211 175.800 0.088 0.000 1.129 8 F CA -0.301 57.730 58.000 0.052 0.000 1.154 8 F CB 0.570 39.550 39.000 -0.033 0.000 1.205 8 F HN 0.227 nan 8.300 nan 0.000 0.513 9 I N 2.462 123.159 120.570 0.211 0.000 2.378 9 I HA 0.209 4.394 4.170 0.026 0.000 0.291 9 I C -0.214 175.975 176.117 0.120 0.000 0.992 9 I CA -0.977 60.439 61.300 0.194 0.000 1.154 9 I CB 1.575 39.728 38.000 0.256 0.000 1.315 9 I HN 0.414 nan 8.210 nan 0.000 0.448 10 D N 4.773 125.237 120.400 0.106 0.000 2.400 10 D HA 0.041 4.696 4.640 0.026 0.000 0.238 10 D C 0.973 177.296 176.300 0.038 0.000 1.157 10 D CA 0.292 54.332 54.000 0.066 0.000 0.889 10 D CB 1.368 42.208 40.800 0.067 0.000 1.199 10 D HN 0.509 nan 8.370 nan 0.000 0.436 11 R N 1.322 121.840 120.500 0.029 0.000 2.024 11 R HA 0.030 4.385 4.340 0.026 0.000 0.216 11 R C -0.310 176.009 176.300 0.032 0.000 1.259 11 R CA 0.129 56.238 56.100 0.015 0.000 1.001 11 R CB -0.048 30.278 30.300 0.043 0.000 0.881 11 R HN 0.514 nan 8.270 nan 0.000 0.459 12 D N -0.040 120.400 120.400 0.066 0.000 2.371 12 D HA 0.225 4.880 4.640 0.026 0.000 0.256 12 D C 0.541 176.891 176.300 0.083 0.000 1.193 12 D CA 1.264 55.310 54.000 0.077 0.000 0.881 12 D CB 1.114 41.981 40.800 0.112 0.000 1.143 12 D HN 0.691 nan 8.370 nan 0.000 0.473 13 G N 1.856 110.704 108.800 0.079 0.000 2.175 13 G HA2 -0.304 3.672 3.960 0.026 0.000 0.244 13 G HA3 -0.304 3.672 3.960 0.026 0.000 0.244 13 G C 1.005 175.959 174.900 0.090 0.000 0.982 13 G CA 0.626 45.795 45.100 0.116 0.000 0.641 13 G HN 0.548 nan 8.290 nan 0.000 0.527 14 T N -0.682 113.842 114.554 -0.051 0.000 3.313 14 T HA 0.320 4.685 4.350 0.026 0.000 0.266 14 T C 2.218 176.826 174.700 -0.154 0.000 0.987 14 T CA 0.746 62.633 62.100 -0.355 0.000 1.086 14 T CB 0.034 68.819 68.868 -0.138 0.000 1.159 14 T HN 0.115 nan 8.240 nan 0.000 0.450 15 L N 1.189 122.418 121.223 0.009 0.000 2.168 15 L HA 0.457 4.813 4.340 0.026 0.000 0.203 15 L C 0.814 177.627 176.870 -0.095 0.000 1.078 15 L CA 0.580 55.440 54.840 0.033 0.000 0.780 15 L CB 0.059 42.127 42.059 0.015 0.000 0.939 15 L HN 0.360 nan 8.230 nan 0.000 0.451 16 I N -5.381 115.123 120.570 -0.109 0.000 3.002 16 I HA 0.428 4.613 4.170 0.026 0.000 0.310 16 I C 0.027 176.137 176.117 -0.012 0.000 1.087 16 I CA -0.728 60.482 61.300 -0.149 0.000 1.017 16 I CB 1.969 39.835 38.000 -0.224 0.000 1.226 16 I HN -0.313 nan 8.210 nan 0.000 0.443 17 S N 1.456 117.169 115.700 0.021 0.000 2.562 17 S HA 0.050 4.536 4.470 0.026 0.000 0.281 17 S C -0.101 174.526 174.600 0.045 0.000 1.333 17 S CA -0.215 58.020 58.200 0.058 0.000 1.052 17 S CB 0.176 63.414 63.200 0.062 0.000 0.884 17 S HN 0.730 nan 8.310 nan 0.000 0.506 18 E N 4.401 124.639 120.200 0.063 0.000 2.194 18 E HA 0.284 4.649 4.350 0.026 0.000 0.284 18 E C -2.365 174.227 176.600 -0.013 0.000 1.035 18 E CA -2.206 54.229 56.400 0.058 0.000 0.836 18 E CB 0.515 30.288 29.700 0.122 0.000 1.070 18 E HN 0.356 nan 8.360 nan 0.000 0.401 19 P HA 0.021 nan 4.420 nan 0.000 0.266 19 P C -2.192 174.923 177.300 -0.309 0.000 1.215 19 P CA -1.025 61.989 63.100 -0.144 0.000 0.763 19 P CB 0.559 32.171 31.700 -0.147 0.000 0.806 20 P HA -0.147 nan 4.420 nan 0.000 0.221 20 P C 1.072 178.054 177.300 -0.531 0.000 1.150 20 P CA 1.313 64.215 63.100 -0.330 0.000 0.800 20 P CB 0.105 31.713 31.700 -0.154 0.000 0.787 21 S N -0.141 115.295 115.700 -0.440 0.000 2.441 21 S HA -0.017 4.468 4.470 0.026 0.000 0.224 21 S C 1.388 175.720 174.600 -0.447 0.000 1.043 21 S CA 0.774 58.756 58.200 -0.365 0.000 0.948 21 S CB -0.725 62.367 63.200 -0.180 0.000 0.810 21 S HN 0.152 nan 8.310 nan 0.000 0.504 22 D N -0.559 119.565 120.400 -0.461 0.000 2.527 22 D HA 0.123 4.778 4.640 0.026 0.000 0.224 22 D C 0.007 176.234 176.300 -0.122 0.000 1.217 22 D CA -0.548 53.311 54.000 -0.235 0.000 0.819 22 D CB -0.925 39.802 40.800 -0.122 0.000 1.061 22 D HN 0.278 nan 8.370 nan 0.000 0.515 23 F N 0.447 120.345 119.950 -0.086 0.000 3.093 23 F HA -0.256 4.284 4.527 0.022 0.000 0.283 23 F C -0.027 175.682 175.800 -0.151 0.000 0.848 23 F CA 0.773 58.721 58.000 -0.086 0.000 1.059 23 F CB -2.436 36.527 39.000 -0.062 0.000 1.191 23 F HN 0.139 nan 8.300 nan 0.000 0.514 24 Q N -0.349 119.366 119.800 -0.143 0.000 2.304 24 Q HA 0.587 4.943 4.340 0.026 0.000 0.270 24 Q C -0.618 175.271 176.000 -0.186 0.000 1.035 24 Q CA -0.899 54.690 55.803 -0.356 0.000 0.781 24 Q CB 3.013 31.260 28.738 -0.818 0.000 1.261 24 Q HN 0.053 nan 8.270 nan 0.000 0.444 25 V N 3.457 123.355 119.914 -0.026 0.000 2.276 25 V HA 0.029 4.165 4.120 0.026 0.000 0.249 25 V C 0.064 176.212 176.094 0.091 0.000 1.160 25 V CA 0.101 62.413 62.300 0.019 0.000 1.042 25 V CB -0.251 31.593 31.823 0.035 0.000 1.224 25 V HN 0.764 nan 8.190 nan 0.000 0.496 26 D N 2.488 122.912 120.400 0.040 0.000 2.431 26 D HA 0.134 4.789 4.640 0.026 0.000 0.213 26 D C 0.558 176.854 176.300 -0.007 0.000 1.130 26 D CA -0.258 53.831 54.000 0.148 0.000 0.834 26 D CB 0.495 41.415 40.800 0.200 0.000 0.985 26 D HN 0.443 nan 8.370 nan 0.000 0.504 27 R N -0.657 119.801 120.500 -0.070 0.000 2.725 27 R HA 0.363 4.718 4.340 0.026 0.000 0.277 27 R C -0.135 176.102 176.300 -0.105 0.000 0.987 27 R CA -0.805 55.240 56.100 -0.090 0.000 0.901 27 R CB 1.182 31.482 30.300 0.001 0.000 1.207 27 R HN -0.220 nan 8.270 nan 0.000 0.463 28 F N 1.312 121.276 119.950 0.024 0.000 2.161 28 F HA -0.224 4.321 4.527 0.029 0.000 0.300 28 F C 2.067 177.875 175.800 0.013 0.000 1.089 28 F CA 1.794 59.802 58.000 0.015 0.000 1.282 28 F CB -0.099 38.905 39.000 0.008 0.000 1.010 28 F HN 0.632 nan 8.300 nan 0.000 0.485 29 D N -0.233 120.280 120.400 0.188 0.000 2.352 29 D HA -0.095 4.560 4.640 0.026 0.000 0.232 29 D C 1.001 177.339 176.300 0.064 0.000 1.055 29 D CA 0.607 54.672 54.000 0.108 0.000 0.891 29 D CB -0.670 40.178 40.800 0.080 0.000 0.897 29 D HN 0.255 nan 8.370 nan 0.000 0.529 30 K N -0.561 119.869 120.400 0.050 0.000 2.358 30 K HA 0.195 4.530 4.320 0.026 0.000 0.200 30 K C 0.041 176.663 176.600 0.036 0.000 1.030 30 K CA -0.589 55.711 56.287 0.022 0.000 1.097 30 K CB 0.756 33.250 32.500 -0.011 0.000 0.862 30 K HN 0.044 nan 8.250 nan 0.000 0.534 31 L N 1.571 122.835 121.223 0.069 0.000 2.319 31 L HA 0.384 4.740 4.340 0.026 0.000 0.280 31 L C -0.802 176.140 176.870 0.120 0.000 1.099 31 L CA 0.035 54.929 54.840 0.091 0.000 0.828 31 L CB 0.746 42.886 42.059 0.135 0.000 1.150 31 L HN 0.076 nan 8.230 nan 0.000 0.442 32 A N 4.342 127.235 122.820 0.122 0.000 2.520 32 A HA 0.660 4.996 4.320 0.026 0.000 0.298 32 A C -1.349 176.353 177.584 0.197 0.000 1.051 32 A CA -0.532 51.609 52.037 0.173 0.000 0.690 32 A CB 0.651 19.717 19.000 0.110 0.000 1.281 32 A HN 0.463 nan 8.150 nan 0.000 0.402 33 F N 1.487 121.429 119.950 -0.013 0.000 2.384 33 F HA 0.368 4.910 4.527 0.024 0.000 0.338 33 F C 1.074 176.910 175.800 0.061 0.000 1.103 33 F CA 0.022 58.014 58.000 -0.012 0.000 1.157 33 F CB 1.054 39.995 39.000 -0.099 0.000 1.167 33 F HN 0.505 nan 8.300 nan 0.000 0.529 34 E N 3.532 123.839 120.200 0.179 0.000 2.383 34 E HA 0.157 4.522 4.350 0.026 0.000 0.264 34 E C -2.291 174.497 176.600 0.312 0.000 1.050 34 E CA -1.767 54.793 56.400 0.267 0.000 0.896 34 E CB 0.261 30.154 29.700 0.322 0.000 0.982 34 E HN 0.189 nan 8.360 nan 0.000 0.424 35 P HA 0.064 nan 4.420 nan 0.000 0.267 35 P C 0.601 178.079 177.300 0.297 0.000 1.205 35 P CA 0.543 63.796 63.100 0.255 0.000 0.765 35 P CB 0.477 32.302 31.700 0.208 0.000 0.828 36 G N 2.053 110.971 108.800 0.196 0.000 2.168 36 G HA2 -0.331 3.645 3.960 0.026 0.000 0.263 36 G HA3 -0.331 3.645 3.960 0.026 0.000 0.263 36 G C 1.003 175.956 174.900 0.090 0.000 0.977 36 G CA 0.243 45.441 45.100 0.164 0.000 0.659 36 G HN 0.513 nan 8.290 nan 0.000 0.533 37 V N 0.458 120.368 119.914 -0.006 0.000 2.392 37 V HA -0.136 4.000 4.120 0.026 0.000 0.249 37 V C 2.569 178.532 176.094 -0.218 0.000 1.059 37 V CA 2.721 64.740 62.300 -0.468 0.000 1.051 37 V CB -0.287 31.309 31.823 -0.379 0.000 0.658 37 V HN 0.588 nan 8.190 nan 0.000 0.455 38 I N 0.793 121.385 120.570 0.036 0.000 2.162 38 I HA -0.063 4.123 4.170 0.026 0.000 0.238 38 I C 0.032 176.146 176.117 -0.004 0.000 1.076 38 I CA 1.576 62.925 61.300 0.081 0.000 1.353 38 I CB -1.595 36.451 38.000 0.077 0.000 1.063 38 I HN 0.343 nan 8.210 nan 0.000 0.408 39 P HA -0.179 nan 4.420 nan 0.000 0.218 39 P C 1.305 178.598 177.300 -0.011 0.000 1.148 39 P CA 1.464 64.563 63.100 -0.002 0.000 0.822 39 P CB -0.129 31.581 31.700 0.017 0.000 0.784 40 Q N -0.279 119.510 119.800 -0.018 0.000 2.083 40 Q HA 0.004 4.359 4.340 0.026 0.000 0.198 40 Q C 2.529 178.483 176.000 -0.078 0.000 0.969 40 Q CA 0.985 56.793 55.803 0.008 0.000 0.838 40 Q CB -0.985 27.842 28.738 0.149 0.000 0.900 40 Q HN 0.366 nan 8.270 nan 0.000 0.436 41 L N 0.233 121.322 121.223 -0.224 0.000 2.083 41 L HA -0.153 4.203 4.340 0.026 0.000 0.209 41 L C 2.384 179.160 176.870 -0.158 0.000 1.083 41 L CA 0.734 55.414 54.840 -0.266 0.000 0.752 41 L CB -0.483 41.323 42.059 -0.421 0.000 0.899 41 L HN 0.172 nan 8.230 nan 0.000 0.433 42 L N -0.182 120.979 121.223 -0.104 0.000 2.056 42 L HA -0.231 4.124 4.340 0.026 0.000 0.207 42 L C 2.707 179.555 176.870 -0.036 0.000 1.078 42 L CA 1.305 56.106 54.840 -0.065 0.000 0.749 42 L CB -0.505 41.531 42.059 -0.038 0.000 0.901 42 L HN 0.245 nan 8.230 nan 0.000 0.433 43 K N 0.646 121.035 120.400 -0.018 0.000 2.057 43 K HA -0.185 4.151 4.320 0.026 0.000 0.207 43 K C 2.147 178.766 176.600 0.030 0.000 1.049 43 K CA 1.324 57.617 56.287 0.009 0.000 0.931 43 K CB -0.063 32.451 32.500 0.023 0.000 0.714 43 K HN 0.224 nan 8.250 nan 0.000 0.440 44 L N 0.695 121.928 121.223 0.018 0.000 2.056 44 L HA -0.201 4.154 4.340 0.026 0.000 0.207 44 L C 2.664 179.610 176.870 0.127 0.000 1.078 44 L CA 1.322 56.206 54.840 0.072 0.000 0.749 44 L CB -0.400 41.630 42.059 -0.048 0.000 0.901 44 L HN 0.289 nan 8.230 nan 0.000 0.433 45 Q N 0.153 119.961 119.800 0.013 0.000 2.096 45 Q HA -0.247 4.108 4.340 0.026 0.000 0.204 45 Q C 2.131 178.127 176.000 -0.008 0.000 0.982 45 Q CA 1.610 57.403 55.803 -0.017 0.000 0.850 45 Q CB -0.073 28.619 28.738 -0.076 0.000 0.901 45 Q HN 0.436 nan 8.270 nan 0.000 0.422 46 K N -0.219 120.180 120.400 -0.002 0.000 2.362 46 K HA -0.042 4.294 4.320 0.026 0.000 0.200 46 K C 1.409 178.009 176.600 -0.000 0.000 1.046 46 K CA 0.866 57.149 56.287 -0.006 0.000 0.952 46 K CB 0.133 32.632 32.500 -0.002 0.000 0.753 46 K HN 0.093 nan 8.250 nan 0.000 0.466 47 A N 0.235 123.074 122.820 0.032 0.000 2.345 47 A HA 0.308 4.643 4.320 0.026 0.000 0.225 47 A C 1.214 178.740 177.584 -0.096 0.000 1.243 47 A CA 0.519 52.568 52.037 0.020 0.000 0.875 47 A CB -0.020 19.055 19.000 0.125 0.000 0.929 47 A HN 0.350 nan 8.150 nan 0.000 0.502 48 G N -1.966 106.773 108.800 -0.102 0.000 2.175 48 G HA2 -0.270 3.705 3.960 0.026 0.000 0.244 48 G HA3 -0.270 3.705 3.960 0.026 0.000 0.244 48 G C -0.078 174.654 174.900 -0.279 0.000 0.982 48 G CA 0.074 45.057 45.100 -0.195 0.000 0.641 48 G HN 0.392 nan 8.290 nan 0.000 0.527 49 Y N 1.376 121.615 120.300 -0.103 0.000 2.377 49 Y HA 0.550 5.115 4.550 0.026 0.000 0.330 49 Y C 0.975 176.761 175.900 -0.191 0.000 1.108 49 Y CA -0.125 57.895 58.100 -0.134 0.000 1.308 49 Y CB 0.823 39.236 38.460 -0.078 0.000 1.216 49 Y HN -0.120 nan 8.280 nan 0.000 0.518 50 K N 3.988 124.294 120.400 -0.157 0.000 2.118 50 K HA 0.562 4.897 4.320 0.026 0.000 0.254 50 K C -0.969 175.598 176.600 -0.055 0.000 0.961 50 K CA -0.629 55.557 56.287 -0.169 0.000 0.876 50 K CB 1.523 33.835 32.500 -0.313 0.000 1.077 50 K HN 0.618 nan 8.250 nan 0.000 0.440 51 L N 1.389 122.581 121.223 -0.052 0.000 2.346 51 L HA 0.573 4.929 4.340 0.026 0.000 0.276 51 L C -0.562 176.354 176.870 0.077 0.000 1.006 51 L CA -1.230 53.568 54.840 -0.069 0.000 0.817 51 L CB 1.912 43.758 42.059 -0.354 0.000 1.272 51 L HN 0.069 nan 8.230 nan 0.000 0.421 52 V N 3.324 123.266 119.914 0.047 0.000 2.638 52 V HA 0.415 4.551 4.120 0.026 0.000 0.306 52 V C -0.220 175.970 176.094 0.160 0.000 1.052 52 V CA -0.421 61.927 62.300 0.080 0.000 0.885 52 V CB 2.197 33.874 31.823 -0.243 0.000 0.999 52 V HN 0.773 nan 8.190 nan 0.000 0.424 53 M N 5.437 125.099 119.600 0.104 0.000 2.188 53 M HA 0.659 5.154 4.480 0.026 0.000 0.357 53 M C -1.213 175.095 176.300 0.013 0.000 1.204 53 M CA -0.438 54.813 55.300 -0.081 0.000 1.095 53 M CB 1.043 33.367 32.600 -0.460 0.000 1.604 53 M HN 0.743 nan 8.290 nan 0.000 0.464 54 I N 4.134 124.728 120.570 0.040 0.000 2.512 54 I HA 0.440 4.626 4.170 0.026 0.000 0.287 54 I C -1.448 174.691 176.117 0.037 0.000 1.069 54 I CA 0.128 61.460 61.300 0.052 0.000 1.056 54 I CB 2.053 40.103 38.000 0.084 0.000 1.229 54 I HN 0.695 nan 8.210 nan 0.000 0.429 55 T N 5.376 119.944 114.554 0.023 0.000 2.952 55 T HA 0.470 4.836 4.350 0.026 0.000 0.305 55 T C -1.248 173.458 174.700 0.011 0.000 1.064 55 T CA -0.661 61.457 62.100 0.029 0.000 1.008 55 T CB 0.943 69.843 68.868 0.053 0.000 1.078 55 T HN 0.553 nan 8.240 nan 0.000 0.459 56 N N 4.154 122.867 118.700 0.022 0.000 2.419 56 N HA 0.334 5.089 4.740 0.026 0.000 0.264 56 N C -0.653 174.879 175.510 0.036 0.000 1.031 56 N CA -0.377 52.681 53.050 0.012 0.000 0.951 56 N CB 1.329 39.825 38.487 0.014 0.000 1.101 56 N HN 0.520 nan 8.380 nan 0.000 0.488 57 Q N 1.562 121.371 119.800 0.014 0.000 2.700 57 Q HA 0.191 4.546 4.340 0.026 0.000 0.249 57 Q C -1.136 174.932 176.000 0.113 0.000 1.033 57 Q CA -0.651 55.214 55.803 0.103 0.000 0.804 57 Q CB 0.681 29.414 28.738 -0.008 0.000 1.164 57 Q HN 0.409 nan 8.270 nan 0.000 0.500 58 D N 1.082 121.550 120.400 0.112 0.000 2.502 58 D HA 0.157 4.812 4.640 0.026 0.000 0.249 58 D C 1.272 177.652 176.300 0.133 0.000 1.188 58 D CA 1.188 55.235 54.000 0.079 0.000 0.890 58 D CB 0.325 41.148 40.800 0.038 0.000 1.140 58 D HN 0.746 nan 8.370 nan 0.000 0.505 59 G N 2.068 110.916 108.800 0.079 0.000 2.176 59 G HA2 -0.284 3.691 3.960 0.026 0.000 0.252 59 G HA3 -0.284 3.691 3.960 0.026 0.000 0.252 59 G C 0.168 175.132 174.900 0.106 0.000 1.024 59 G CA -0.164 44.988 45.100 0.087 0.000 0.755 59 G HN 0.533 nan 8.290 nan 0.000 0.507 60 L N 0.265 121.487 121.223 -0.001 0.000 2.477 60 L HA 0.545 4.901 4.340 0.026 0.000 0.272 60 L C 1.471 178.173 176.870 -0.280 0.000 1.157 60 L CA 1.705 56.369 54.840 -0.294 0.000 0.889 60 L CB 0.523 42.235 42.059 -0.579 0.000 1.158 60 L HN 1.500 nan 8.230 nan 0.000 0.473 61 G N 1.854 110.502 108.800 -0.253 0.000 2.195 61 G HA2 -0.253 3.723 3.960 0.026 0.000 0.224 61 G HA3 -0.253 3.723 3.960 0.026 0.000 0.224 61 G C 0.360 175.223 174.900 -0.062 0.000 0.990 61 G CA 0.272 45.279 45.100 -0.156 0.000 0.639 61 G HN 1.018 nan 8.290 nan 0.000 0.514 62 T N -2.260 112.286 114.554 -0.014 0.000 2.862 62 T HA 0.561 4.926 4.350 0.026 0.000 0.276 62 T C 1.320 176.048 174.700 0.047 0.000 0.974 62 T CA 0.702 62.816 62.100 0.022 0.000 0.966 62 T CB 1.672 70.565 68.868 0.042 0.000 1.072 62 T HN 0.324 nan 8.240 nan 0.000 0.538 63 Q N 0.173 119.999 119.800 0.044 0.000 2.181 63 Q HA -0.141 4.214 4.340 0.026 0.000 0.205 63 Q C 1.988 178.033 176.000 0.075 0.000 0.980 63 Q CA 1.863 57.695 55.803 0.049 0.000 0.862 63 Q CB -0.457 28.302 28.738 0.036 0.000 0.905 63 Q HN 0.730 nan 8.270 nan 0.000 0.429 64 S N -0.589 115.164 115.700 0.088 0.000 2.461 64 S HA 0.008 4.494 4.470 0.026 0.000 0.228 64 S C -0.064 174.652 174.600 0.194 0.000 1.005 64 S CA 0.269 58.530 58.200 0.101 0.000 0.942 64 S CB 0.107 63.351 63.200 0.073 0.000 0.776 64 S HN 0.407 nan 8.310 nan 0.000 0.514 65 F N 2.018 121.972 119.950 0.005 0.000 2.872 65 F HA 0.423 4.958 4.527 0.012 0.000 0.363 65 F C -3.185 172.615 175.800 -0.000 0.000 1.357 65 F CA -3.319 54.686 58.000 0.009 0.000 1.174 65 F CB 0.572 39.574 39.000 0.003 0.000 1.860 65 F HN -0.138 nan 8.300 nan 0.000 0.615 66 P HA 0.068 nan 4.420 nan 0.000 0.268 66 P C 0.765 177.993 177.300 -0.120 0.000 1.204 66 P CA 0.354 63.451 63.100 -0.005 0.000 0.768 66 P CB 0.927 32.652 31.700 0.042 0.000 0.842 67 Q N 4.456 124.162 119.800 -0.157 0.000 2.133 67 Q HA -0.266 4.089 4.340 0.026 0.000 0.208 67 Q C 1.925 177.905 176.000 -0.034 0.000 0.991 67 Q CA 2.734 58.441 55.803 -0.160 0.000 0.867 67 Q CB -1.127 27.536 28.738 -0.125 0.000 0.911 67 Q HN 0.535 nan 8.270 nan 0.000 0.417 68 A N -0.084 122.730 122.820 -0.011 0.000 2.019 68 A HA -0.189 4.147 4.320 0.026 0.000 0.219 68 A C 1.635 179.226 177.584 0.011 0.000 1.164 68 A CA 1.771 53.818 52.037 0.016 0.000 0.644 68 A CB -0.565 18.449 19.000 0.023 0.000 0.805 68 A HN 0.485 nan 8.150 nan 0.000 0.449 69 D N -1.325 119.091 120.400 0.027 0.000 2.123 69 D HA -0.058 4.597 4.640 0.026 0.000 0.200 69 D C 1.543 177.884 176.300 0.069 0.000 0.976 69 D CA 1.047 55.083 54.000 0.060 0.000 0.831 69 D CB -0.368 40.541 40.800 0.180 0.000 0.974 69 D HN 0.509 nan 8.370 nan 0.000 0.469 70 F N 1.626 121.484 119.950 -0.154 0.000 2.113 70 F HA -0.145 4.390 4.527 0.014 0.000 0.297 70 F C 1.694 177.435 175.800 -0.098 0.000 1.103 70 F CA 1.253 59.140 58.000 -0.188 0.000 1.248 70 F CB -0.012 38.632 39.000 -0.593 0.000 0.999 70 F HN -0.231 nan 8.300 nan 0.000 0.475 71 D N 0.518 120.928 120.400 0.017 0.000 2.116 71 D HA -0.165 4.490 4.640 0.026 0.000 0.193 71 D C 2.455 178.702 176.300 -0.088 0.000 0.998 71 D CA 1.577 55.581 54.000 0.007 0.000 0.836 71 D CB -1.172 39.681 40.800 0.087 0.000 0.951 71 D HN 0.466 nan 8.370 nan 0.000 0.449 72 G N 1.490 110.205 108.800 -0.141 0.000 2.545 72 G HA2 -0.217 3.758 3.960 0.026 0.000 0.217 72 G HA3 -0.217 3.758 3.960 0.026 0.000 0.217 72 G C -0.789 173.963 174.900 -0.246 0.000 1.218 72 G CA 0.976 45.979 45.100 -0.161 0.000 0.787 72 G HN 0.307 nan 8.290 nan 0.000 0.571 73 P HA -0.059 nan 4.420 nan 0.000 0.218 73 P C 1.303 178.515 177.300 -0.148 0.000 1.149 73 P CA 1.477 64.405 63.100 -0.286 0.000 0.817 73 P CB -0.106 31.401 31.700 -0.323 0.000 0.785 74 H N -0.104 118.719 119.070 -0.412 0.000 2.326 74 H HA -0.053 4.519 4.556 0.025 0.000 0.301 74 H C 1.777 177.015 175.328 -0.150 0.000 1.081 74 H CA 1.800 57.593 56.048 -0.424 0.000 1.334 74 H CB -0.505 28.681 29.762 -0.959 0.000 1.385 74 H HN -0.091 nan 8.280 nan 0.000 0.504 75 N N 0.393 119.041 118.700 -0.087 0.000 2.104 75 N HA -0.145 4.610 4.740 0.026 0.000 0.190 75 N C 1.993 177.500 175.510 -0.006 0.000 1.024 75 N CA 1.110 54.143 53.050 -0.028 0.000 0.853 75 N CB -0.549 37.979 38.487 0.067 0.000 1.008 75 N HN 0.322 nan 8.380 nan 0.000 0.424 76 L N 1.227 122.487 121.223 0.063 0.000 1.989 76 L HA -0.062 4.293 4.340 0.026 0.000 0.211 76 L C 2.299 179.201 176.870 0.054 0.000 1.071 76 L CA 1.533 56.428 54.840 0.091 0.000 0.749 76 L CB -0.887 41.303 42.059 0.218 0.000 0.890 76 L HN 0.186 nan 8.230 nan 0.000 0.431 77 M N -1.568 118.064 119.600 0.054 0.000 2.089 77 M HA -0.322 4.174 4.480 0.026 0.000 0.257 77 M C 2.132 178.504 176.300 0.121 0.000 1.071 77 M CA 2.229 57.597 55.300 0.114 0.000 1.096 77 M CB -0.113 32.462 32.600 -0.041 0.000 1.330 77 M HN 0.327 nan 8.290 nan 0.000 0.403 78 M N -0.047 119.547 119.600 -0.010 0.000 2.149 78 M HA -0.221 4.274 4.480 0.026 0.000 0.261 78 M C 2.159 178.538 176.300 0.133 0.000 1.064 78 M CA 1.650 57.000 55.300 0.085 0.000 1.102 78 M CB -1.789 30.763 32.600 -0.080 0.000 1.369 78 M HN 0.457 nan 8.290 nan 0.000 0.408 79 Q N 0.975 120.811 119.800 0.059 0.000 2.050 79 Q HA -0.125 4.230 4.340 0.026 0.000 0.202 79 Q C 2.031 178.044 176.000 0.023 0.000 0.980 79 Q CA 1.699 57.526 55.803 0.039 0.000 0.840 79 Q CB -0.463 28.281 28.738 0.010 0.000 0.898 79 Q HN 0.568 nan 8.270 nan 0.000 0.424 80 I N 0.073 120.629 120.570 -0.023 0.000 2.142 80 I HA -0.284 3.902 4.170 0.026 0.000 0.240 80 I C 2.188 178.272 176.117 -0.054 0.000 1.078 80 I CA 1.190 62.401 61.300 -0.149 0.000 1.343 80 I CB -0.506 37.249 38.000 -0.407 0.000 1.046 80 I HN 0.063 nan 8.210 nan 0.000 0.405 81 F N 1.045 121.083 119.950 0.147 0.000 2.065 81 F HA -0.261 4.281 4.527 0.024 0.000 0.298 81 F C 2.806 178.637 175.800 0.052 0.000 1.112 81 F CA 1.976 60.062 58.000 0.142 0.000 1.212 81 F CB -1.514 37.644 39.000 0.264 0.000 0.975 81 F HN 0.016 nan 8.300 nan 0.000 0.476 82 T N -0.508 114.203 114.554 0.260 0.000 2.746 82 T HA -0.191 4.174 4.350 0.026 0.000 0.267 82 T C 2.254 176.998 174.700 0.073 0.000 1.039 82 T CA 1.748 63.931 62.100 0.139 0.000 1.142 82 T CB -0.688 68.253 68.868 0.122 0.000 0.866 82 T HN 0.400 nan 8.240 nan 0.000 0.444 83 S N 1.436 117.166 115.700 0.050 0.000 2.419 83 S HA -0.119 4.367 4.470 0.026 0.000 0.233 83 S C 1.797 176.399 174.600 0.003 0.000 1.016 83 S CA 0.680 58.887 58.200 0.011 0.000 0.974 83 S CB -0.324 62.867 63.200 -0.015 0.000 0.786 83 S HN 0.303 nan 8.310 nan 0.000 0.492 84 Q N 0.603 120.413 119.800 0.016 0.000 2.360 84 Q HA 0.328 4.684 4.340 0.026 0.000 0.202 84 Q C 1.463 177.472 176.000 0.016 0.000 0.915 84 Q CA 0.674 56.480 55.803 0.006 0.000 0.943 84 Q CB 0.077 28.812 28.738 -0.005 0.000 1.064 84 Q HN 0.808 nan 8.270 nan 0.000 0.511 85 G N -0.241 108.573 108.800 0.022 0.000 2.179 85 G HA2 -0.223 3.752 3.960 0.026 0.000 0.220 85 G HA3 -0.223 3.752 3.960 0.026 0.000 0.220 85 G C 0.024 174.907 174.900 -0.029 0.000 0.990 85 G CA 0.082 45.180 45.100 -0.003 0.000 0.646 85 G HN 0.195 nan 8.290 nan 0.000 0.517 86 V N 2.650 122.560 119.914 -0.006 0.000 2.432 86 V HA 0.509 4.645 4.120 0.026 0.000 0.271 86 V C 0.115 176.084 176.094 -0.208 0.000 1.046 86 V CA -0.223 61.993 62.300 -0.139 0.000 0.945 86 V CB 1.476 33.234 31.823 -0.108 0.000 0.992 86 V HN 0.373 nan 8.190 nan 0.000 0.471 87 Q N 4.385 123.990 119.800 -0.325 0.000 2.333 87 Q HA 0.529 4.885 4.340 0.026 0.000 0.267 87 Q C -1.323 174.427 176.000 -0.416 0.000 1.012 87 Q CA -0.421 55.243 55.803 -0.231 0.000 0.824 87 Q CB 2.663 31.349 28.738 -0.088 0.000 1.290 87 Q HN 0.599 nan 8.270 nan 0.000 0.449 88 F N 1.495 121.418 119.950 -0.045 0.000 2.404 88 F HA 0.168 4.712 4.527 0.028 0.000 0.354 88 F C 1.175 176.993 175.800 0.030 0.000 1.122 88 F CA -0.544 57.435 58.000 -0.034 0.000 1.080 88 F CB 1.142 40.111 39.000 -0.051 0.000 1.131 88 F HN 0.439 nan 8.300 nan 0.000 0.471 89 D N 1.351 121.871 120.400 0.201 0.000 2.123 89 D HA -0.103 4.553 4.640 0.026 0.000 0.196 89 D C 0.180 176.607 176.300 0.212 0.000 0.992 89 D CA 1.656 55.775 54.000 0.198 0.000 0.833 89 D CB 0.232 41.186 40.800 0.257 0.000 0.954 89 D HN 0.594 nan 8.370 nan 0.000 0.455 90 E N -1.170 119.172 120.200 0.237 0.000 2.408 90 E HA 0.474 4.839 4.350 0.026 0.000 0.275 90 E C -1.372 175.328 176.600 0.166 0.000 0.935 90 E CA -0.698 55.822 56.400 0.200 0.000 0.775 90 E CB 3.296 33.131 29.700 0.225 0.000 1.277 90 E HN -0.321 nan 8.360 nan 0.000 0.455 91 V N 2.863 122.849 119.914 0.121 0.000 2.326 91 V HA 0.325 4.461 4.120 0.026 0.000 0.281 91 V C -0.620 175.509 176.094 0.058 0.000 1.015 91 V CA -0.544 61.796 62.300 0.067 0.000 0.823 91 V CB 0.753 32.637 31.823 0.101 0.000 1.009 91 V HN 0.447 nan 8.190 nan 0.000 0.436 92 L N 6.620 127.872 121.223 0.048 0.000 2.280 92 L HA 0.625 4.980 4.340 0.026 0.000 0.287 92 L C -0.596 176.272 176.870 -0.003 0.000 1.023 92 L CA -0.229 54.634 54.840 0.039 0.000 0.819 92 L CB 1.375 43.478 42.059 0.074 0.000 1.212 92 L HN 0.479 nan 8.230 nan 0.000 0.420 93 I N 2.873 123.415 120.570 -0.046 0.000 2.436 93 I HA 0.239 4.424 4.170 0.026 0.000 0.289 93 I C -0.315 175.733 176.117 -0.114 0.000 1.010 93 I CA -0.497 60.740 61.300 -0.105 0.000 1.098 93 I CB 2.256 40.127 38.000 -0.215 0.000 1.266 93 I HN 0.580 nan 8.210 nan 0.000 0.434 94 C N 9.100 128.344 119.300 -0.094 0.000 2.265 94 C HA 0.473 4.949 4.460 0.026 0.000 0.332 94 C C -1.333 173.536 174.990 -0.200 0.000 1.248 94 C CA -1.462 57.496 59.018 -0.100 0.000 1.727 94 C CB 0.249 27.995 27.740 0.010 0.000 2.348 94 C HN 0.620 nan 8.230 nan 0.000 0.519 95 P HA 0.125 nan 4.420 nan 0.000 0.261 95 P C -0.223 176.886 177.300 -0.319 0.000 1.268 95 P CA 0.388 63.254 63.100 -0.391 0.000 0.833 95 P CB -0.153 31.267 31.700 -0.467 0.000 1.231 96 H N -0.206 118.837 119.070 -0.044 0.000 2.551 96 H HA 0.272 4.844 4.556 0.028 0.000 0.358 96 H C 0.765 176.085 175.328 -0.014 0.000 1.151 96 H CA -0.638 55.393 56.048 -0.028 0.000 1.374 96 H CB 0.421 30.165 29.762 -0.029 0.000 1.473 96 H HN -0.102 nan 8.280 nan 0.000 0.574 97 L N 3.267 124.567 121.223 0.128 0.000 2.439 97 L HA 0.054 4.409 4.340 0.026 0.000 0.269 97 L C -1.198 175.703 176.870 0.052 0.000 1.179 97 L CA -1.648 53.232 54.840 0.067 0.000 0.828 97 L CB 0.568 42.656 42.059 0.048 0.000 1.106 97 L HN 0.571 nan 8.230 nan 0.000 0.467 98 P HA -0.193 nan 4.420 nan 0.000 0.217 98 P C 1.096 178.392 177.300 -0.007 0.000 1.148 98 P CA 1.324 64.424 63.100 0.000 0.000 0.828 98 P CB 0.191 31.881 31.700 -0.018 0.000 0.783 99 A N -0.535 122.283 122.820 -0.003 0.000 2.168 99 A HA -0.151 4.185 4.320 0.026 0.000 0.215 99 A C 1.758 179.333 177.584 -0.015 0.000 1.152 99 A CA 1.417 53.449 52.037 -0.009 0.000 0.716 99 A CB -1.016 17.981 19.000 -0.004 0.000 0.794 99 A HN 0.085 nan 8.150 nan 0.000 0.465 100 D N 0.082 120.474 120.400 -0.013 0.000 2.224 100 D HA -0.045 4.610 4.640 0.026 0.000 0.205 100 D C 0.067 176.320 176.300 -0.078 0.000 0.965 100 D CA 0.670 54.645 54.000 -0.042 0.000 0.852 100 D CB -0.332 40.444 40.800 -0.040 0.000 0.947 100 D HN 0.614 nan 8.370 nan 0.000 0.494 101 E N 0.397 120.559 120.200 -0.064 0.000 2.210 101 E HA -0.208 4.158 4.350 0.026 0.000 0.201 101 E C 0.392 176.925 176.600 -0.112 0.000 1.339 101 E CA -0.088 56.271 56.400 -0.069 0.000 0.699 101 E CB -1.959 27.710 29.700 -0.052 0.000 1.126 101 E HN 0.472 nan 8.360 nan 0.000 0.355 102 C N -1.570 117.628 119.300 -0.170 0.000 2.553 102 C HA 0.208 4.684 4.460 0.026 0.000 0.345 102 C C 1.690 176.599 174.990 -0.135 0.000 1.369 102 C CA -0.447 58.411 59.018 -0.267 0.000 2.447 102 C CB 0.823 28.215 27.740 -0.579 0.000 2.358 102 C HN 0.400 nan 8.230 nan 0.000 0.676 103 D N -0.199 120.132 120.400 -0.116 0.000 2.347 103 D HA -0.020 4.635 4.640 0.026 0.000 0.215 103 D C 1.790 178.078 176.300 -0.020 0.000 0.976 103 D CA 1.312 55.279 54.000 -0.054 0.000 0.884 103 D CB -0.101 40.674 40.800 -0.041 0.000 0.915 103 D HN 0.878 nan 8.370 nan 0.000 0.526 104 C N -0.285 119.021 119.300 0.009 0.000 3.070 104 C HA 0.333 4.808 4.460 0.026 0.000 0.280 104 C C 1.240 176.258 174.990 0.046 0.000 1.264 104 C CA -0.907 58.138 59.018 0.046 0.000 1.690 104 C CB -0.762 27.030 27.740 0.087 0.000 2.049 104 C HN -0.052 nan 8.230 nan 0.000 0.636 105 R N 2.987 123.516 120.500 0.049 0.000 2.421 105 R HA 0.175 4.530 4.340 0.026 0.000 0.305 105 R C -0.119 176.185 176.300 0.007 0.000 1.039 105 R CA 0.148 56.270 56.100 0.036 0.000 1.003 105 R CB 0.422 30.744 30.300 0.036 0.000 0.959 105 R HN 0.500 nan 8.270 nan 0.000 0.427 106 K N 5.761 126.162 120.400 0.002 0.000 2.561 106 K HA -0.041 4.295 4.320 0.026 0.000 0.280 106 K C -1.635 174.958 176.600 -0.012 0.000 0.975 106 K CA -0.696 55.586 56.287 -0.009 0.000 1.024 106 K CB 0.450 32.947 32.500 -0.004 0.000 0.883 106 K HN 0.546 nan 8.250 nan 0.000 0.496 107 P HA 0.019 nan 4.420 nan 0.000 0.257 107 P C -0.686 176.594 177.300 -0.033 0.000 1.325 107 P CA 0.244 63.328 63.100 -0.025 0.000 0.850 107 P CB 0.311 31.997 31.700 -0.023 0.000 1.324 108 K N -0.220 120.163 120.400 -0.028 0.000 2.319 108 K HA 0.134 4.470 4.320 0.026 0.000 0.265 108 K C 0.928 177.505 176.600 -0.040 0.000 1.000 108 K CA -0.346 55.922 56.287 -0.031 0.000 0.943 108 K CB 1.160 33.646 32.500 -0.024 0.000 0.950 108 K HN -0.216 nan 8.250 nan 0.000 0.485 109 V N 2.780 122.668 119.914 -0.044 0.000 3.647 109 V HA -0.072 4.063 4.120 0.026 0.000 0.279 109 V C 2.036 178.105 176.094 -0.042 0.000 1.314 109 V CA 0.739 63.002 62.300 -0.061 0.000 1.125 109 V CB -0.306 31.480 31.823 -0.063 0.000 0.907 109 V HN 0.697 nan 8.190 nan 0.000 0.434 110 K N 0.470 120.857 120.400 -0.022 0.000 2.032 110 K HA -0.154 4.182 4.320 0.026 0.000 0.209 110 K C 1.940 178.547 176.600 0.011 0.000 1.048 110 K CA 1.617 57.900 56.287 -0.006 0.000 0.927 110 K CB -0.192 32.307 32.500 -0.001 0.000 0.712 110 K HN 0.419 nan 8.250 nan 0.000 0.441 111 L N 0.740 121.972 121.223 0.014 0.000 2.261 111 L HA -0.138 4.218 4.340 0.026 0.000 0.216 111 L C 1.724 178.640 176.870 0.078 0.000 1.114 111 L CA 0.625 55.489 54.840 0.039 0.000 0.777 111 L CB 0.018 42.095 42.059 0.031 0.000 0.910 111 L HN -0.024 nan 8.230 nan 0.000 0.440 112 V N -1.724 118.215 119.914 0.040 0.000 3.319 112 V HA 0.050 4.185 4.120 0.026 0.000 0.317 112 V C 1.804 177.964 176.094 0.110 0.000 1.411 112 V CA -0.019 62.336 62.300 0.093 0.000 1.112 112 V CB 0.279 31.984 31.823 -0.197 0.000 1.031 112 V HN 0.249 nan 8.190 nan 0.000 0.448 113 E N 1.454 121.683 120.200 0.048 0.000 2.065 113 E HA -0.290 4.075 4.350 0.026 0.000 0.201 113 E C 2.284 178.892 176.600 0.012 0.000 1.016 113 E CA 1.479 57.889 56.400 0.016 0.000 0.818 113 E CB -0.257 29.443 29.700 0.001 0.000 0.749 113 E HN 0.448 nan 8.360 nan 0.000 0.453 114 R N 0.796 121.287 120.500 -0.016 0.000 2.133 114 R HA -0.211 4.145 4.340 0.026 0.000 0.247 114 R C 1.971 178.151 176.300 -0.199 0.000 1.151 114 R CA 1.578 57.596 56.100 -0.136 0.000 0.971 114 R CB -0.559 29.604 30.300 -0.229 0.000 0.866 114 R HN 0.301 nan 8.270 nan 0.000 0.447 115 Y N 0.296 120.574 120.300 -0.036 0.000 2.457 115 Y HA 0.113 4.678 4.550 0.025 0.000 0.292 115 Y C 1.444 177.331 175.900 -0.022 0.000 1.125 115 Y CA 0.213 58.291 58.100 -0.037 0.000 1.254 115 Y CB 0.106 38.558 38.460 -0.013 0.000 1.012 115 Y HN -0.060 nan 8.280 nan 0.000 0.555 122 D N 1.579 122.088 120.400 0.182 0.000 2.489 122 D HA 0.212 4.867 4.640 0.026 0.000 0.237 122 D C 0.824 177.197 176.300 0.122 0.000 1.212 122 D CA 0.356 54.423 54.000 0.112 0.000 1.058 122 D CB 0.427 41.265 40.800 0.062 0.000 1.098 122 D HN 0.634 nan 8.370 nan 0.000 0.509 123 R N 2.017 122.581 120.500 0.107 0.000 2.153 123 R HA -0.233 4.122 4.340 0.026 0.000 0.252 123 R C 1.792 178.100 176.300 0.013 0.000 1.158 123 R CA 1.622 57.765 56.100 0.072 0.000 0.975 123 R CB -0.196 30.133 30.300 0.048 0.000 0.871 123 R HN 0.415 nan 8.270 nan 0.000 0.450 124 A N 0.604 123.432 122.820 0.012 0.000 2.066 124 A HA -0.083 4.252 4.320 0.026 0.000 0.218 124 A C 1.127 178.690 177.584 -0.034 0.000 1.157 124 A CA 1.170 53.197 52.037 -0.016 0.000 0.670 124 A CB -0.091 18.915 19.000 0.009 0.000 0.804 124 A HN 0.391 nan 8.150 nan 0.000 0.453 125 N N -0.911 117.805 118.700 0.026 0.000 2.200 125 N HA 0.179 4.934 4.740 0.026 0.000 0.224 125 N C -0.508 175.156 175.510 0.258 0.000 1.179 125 N CA -0.064 53.072 53.050 0.143 0.000 0.877 125 N CB 0.853 39.426 38.487 0.143 0.000 1.072 125 N HN 0.137 nan 8.380 nan 0.000 0.519 126 S N -0.011 115.733 115.700 0.073 0.000 2.608 126 S HA 0.525 5.011 4.470 0.026 0.000 0.291 126 S C -1.090 173.488 174.600 -0.036 0.000 1.146 126 S CA -0.289 58.056 58.200 0.241 0.000 1.043 126 S CB 0.950 64.358 63.200 0.345 0.000 1.037 126 S HN 0.121 nan 8.310 nan 0.000 0.520 127 Y N -0.332 120.140 120.300 0.287 0.000 2.513 127 Y HA 0.425 4.990 4.550 0.025 0.000 0.340 127 Y C -0.584 175.480 175.900 0.274 0.000 1.055 127 Y CA -1.088 57.136 58.100 0.207 0.000 1.020 127 Y CB 1.280 39.804 38.460 0.106 0.000 1.301 127 Y HN 0.281 nan 8.280 nan 0.000 0.453 128 V N 4.694 124.812 119.914 0.339 0.000 2.407 128 V HA 0.376 4.512 4.120 0.026 0.000 0.278 128 V C -0.195 176.026 176.094 0.212 0.000 1.037 128 V CA -0.490 61.971 62.300 0.269 0.000 0.900 128 V CB 0.984 32.895 31.823 0.147 0.000 0.983 128 V HN 0.535 nan 8.190 nan 0.000 0.459 129 I N 4.523 125.202 120.570 0.183 0.000 2.355 129 I HA 0.776 4.961 4.170 0.026 0.000 0.288 129 I C 0.550 176.722 176.117 0.092 0.000 0.999 129 I CA 0.022 61.383 61.300 0.102 0.000 1.163 129 I CB 1.639 39.673 38.000 0.056 0.000 1.316 129 I HN 0.778 nan 8.210 nan 0.000 0.454 130 G N 3.978 112.826 108.800 0.080 0.000 2.646 130 G HA2 0.225 4.201 3.960 0.026 0.000 0.291 130 G HA3 0.225 4.201 3.960 0.026 0.000 0.291 130 G C -0.359 174.608 174.900 0.111 0.000 1.445 130 G CA -0.445 44.707 45.100 0.088 0.000 0.814 130 G HN 0.577 nan 8.290 nan 0.000 0.495 131 D N -0.878 119.601 120.400 0.131 0.000 2.349 131 D HA 0.040 4.696 4.640 0.026 0.000 0.215 131 D C 0.711 177.056 176.300 0.076 0.000 1.016 131 D CA 0.186 54.270 54.000 0.141 0.000 0.870 131 D CB 0.684 41.609 40.800 0.209 0.000 0.917 131 D HN 0.270 nan 8.370 nan 0.000 0.524 132 R N -0.238 120.297 120.500 0.058 0.000 2.732 132 R HA 0.606 4.962 4.340 0.026 0.000 0.278 132 R C 0.932 177.245 176.300 0.021 0.000 0.976 132 R CA -0.214 55.906 56.100 0.033 0.000 0.963 132 R CB 1.625 31.938 30.300 0.022 0.000 1.150 132 R HN -0.059 nan 8.270 nan 0.000 0.478 133 A N 0.840 123.665 122.820 0.009 0.000 2.032 133 A HA -0.199 4.136 4.320 0.026 0.000 0.221 133 A C 1.897 179.482 177.584 0.002 0.000 1.165 133 A CA 2.286 54.326 52.037 0.004 0.000 0.645 133 A CB -0.881 18.118 19.000 -0.002 0.000 0.807 133 A HN 0.911 nan 8.150 nan 0.000 0.453 134 T N -2.267 112.287 114.554 -0.000 0.000 2.962 134 T HA -0.124 4.241 4.350 0.026 0.000 0.270 134 T C 1.254 175.956 174.700 0.004 0.000 1.088 134 T CA 1.332 63.430 62.100 -0.003 0.000 1.127 134 T CB -0.347 68.516 68.868 -0.009 0.000 0.883 134 T HN 0.492 nan 8.240 nan 0.000 0.493 135 D N 1.287 121.698 120.400 0.018 0.000 2.162 135 D HA 0.021 4.677 4.640 0.026 0.000 0.203 135 D C 2.071 178.388 176.300 0.028 0.000 0.967 135 D CA 0.611 54.629 54.000 0.029 0.000 0.840 135 D CB -0.018 40.812 40.800 0.051 0.000 0.972 135 D HN 0.314 nan 8.370 nan 0.000 0.482 136 I N 1.149 121.733 120.570 0.024 0.000 2.252 136 I HA -0.203 3.982 4.170 0.026 0.000 0.245 136 I C 2.463 178.584 176.117 0.007 0.000 1.102 136 I CA 1.017 62.330 61.300 0.021 0.000 1.385 136 I CB -1.006 37.005 38.000 0.018 0.000 1.064 136 I HN -0.024 nan 8.210 nan 0.000 0.414 137 Q N 1.018 120.818 119.800 -0.001 0.000 2.119 137 Q HA -0.183 4.172 4.340 0.026 0.000 0.201 137 Q C 2.118 178.105 176.000 -0.021 0.000 0.972 137 Q CA 1.368 57.165 55.803 -0.011 0.000 0.847 137 Q CB -0.519 28.211 28.738 -0.013 0.000 0.903 137 Q HN 0.388 nan 8.270 nan 0.000 0.433 138 L N 0.129 121.338 121.223 -0.023 0.000 2.042 138 L HA -0.108 4.248 4.340 0.026 0.000 0.210 138 L C 2.064 178.898 176.870 -0.061 0.000 1.076 138 L CA 2.318 57.131 54.840 -0.046 0.000 0.749 138 L CB -1.122 40.910 42.059 -0.045 0.000 0.893 138 L HN 0.247 nan 8.230 nan 0.000 0.432 139 A N -0.976 121.826 122.820 -0.030 0.000 1.908 139 A HA -0.280 4.056 4.320 0.026 0.000 0.218 139 A C 2.331 179.892 177.584 -0.037 0.000 1.181 139 A CA 1.876 53.897 52.037 -0.027 0.000 0.627 139 A CB -0.731 18.278 19.000 0.015 0.000 0.818 139 A HN 0.636 nan 8.150 nan 0.000 0.445 140 E N -0.092 120.092 120.200 -0.027 0.000 2.031 140 E HA -0.224 4.141 4.350 0.026 0.000 0.193 140 E C 1.660 178.239 176.600 -0.035 0.000 0.994 140 E CA 1.313 57.697 56.400 -0.026 0.000 0.800 140 E CB -0.168 29.521 29.700 -0.018 0.000 0.752 140 E HN 0.556 nan 8.360 nan 0.000 0.447 141 N N 0.113 118.789 118.700 -0.041 0.000 2.272 141 N HA -0.161 4.594 4.740 0.026 0.000 0.185 141 N C 1.589 177.062 175.510 -0.061 0.000 1.014 141 N CA 1.292 54.314 53.050 -0.047 0.000 0.870 141 N CB -0.137 38.321 38.487 -0.049 0.000 0.975 141 N HN 0.339 nan 8.380 nan 0.000 0.433 142 M N -1.314 118.237 119.600 -0.082 0.000 2.514 142 M HA 0.154 4.649 4.480 0.026 0.000 0.258 142 M C 0.916 177.176 176.300 -0.067 0.000 1.119 142 M CA 0.449 55.685 55.300 -0.107 0.000 1.111 142 M CB 0.424 32.906 32.600 -0.197 0.000 1.390 142 M HN 0.206 nan 8.290 nan 0.000 0.475 143 G N 2.458 111.229 108.800 -0.048 0.000 2.137 143 G HA2 -0.219 3.757 3.960 0.026 0.000 0.237 143 G HA3 -0.219 3.757 3.960 0.026 0.000 0.237 143 G C 0.096 174.978 174.900 -0.031 0.000 1.002 143 G CA 0.466 45.547 45.100 -0.031 0.000 0.702 143 G HN 0.590 nan 8.290 nan 0.000 0.515 144 I N -3.608 116.938 120.570 -0.041 0.000 3.436 144 I HA 0.645 4.830 4.170 0.026 0.000 0.300 144 I C 0.000 176.065 176.117 -0.087 0.000 1.131 144 I CA -1.677 59.590 61.300 -0.055 0.000 1.001 144 I CB 1.162 39.157 38.000 -0.008 0.000 1.305 144 I HN -0.057 nan 8.210 nan 0.000 0.494 145 N N 0.976 119.555 118.700 -0.202 0.000 2.525 145 N HA 0.367 5.122 4.740 0.026 0.000 0.271 145 N C -0.383 175.132 175.510 0.010 0.000 1.194 145 N CA -0.161 52.771 53.050 -0.197 0.000 0.964 145 N CB 1.339 39.486 38.487 -0.566 0.000 1.126 145 N HN 0.862 nan 8.380 nan 0.000 0.452 146 G N 0.836 109.690 108.800 0.091 0.000 2.530 146 G HA2 0.580 4.556 3.960 0.026 0.000 0.316 146 G HA3 0.580 4.556 3.960 0.026 0.000 0.316 146 G C -0.731 174.265 174.900 0.160 0.000 1.298 146 G CA -0.528 44.650 45.100 0.130 0.000 0.948 146 G HN 0.367 nan 8.290 nan 0.000 0.486 147 L N 1.758 123.074 121.223 0.156 0.000 2.305 147 L HA 0.498 4.853 4.340 0.026 0.000 0.284 147 L C 0.389 177.275 176.870 0.028 0.000 1.013 147 L CA -0.992 53.889 54.840 0.068 0.000 0.819 147 L CB 2.091 44.150 42.059 0.000 0.000 1.227 147 L HN 0.489 nan 8.230 nan 0.000 0.417 148 R N 3.157 123.657 120.500 0.002 0.000 2.296 148 R HA 0.139 4.494 4.340 0.026 0.000 0.327 148 R C -0.764 175.508 176.300 -0.046 0.000 1.137 148 R CA -0.402 55.696 56.100 -0.002 0.000 1.020 148 R CB -0.098 30.196 30.300 -0.010 0.000 1.110 148 R HN 0.416 nan 8.270 nan 0.000 0.499 149 Y N 3.282 123.495 120.300 -0.145 0.000 2.712 149 Y HA 0.047 4.613 4.550 0.026 0.000 0.333 149 Y C -0.448 175.370 175.900 -0.137 0.000 1.225 149 Y CA 0.898 58.865 58.100 -0.222 0.000 1.499 149 Y CB 0.533 38.824 38.460 -0.281 0.000 1.288 149 Y HN 0.593 nan 8.280 nan 0.000 0.575 150 D N 6.388 126.195 120.400 -0.988 0.000 2.763 150 D HA 0.131 4.787 4.640 0.026 0.000 0.235 150 D C 0.525 176.290 176.300 -0.891 0.000 1.334 150 D CA -0.557 53.043 54.000 -0.667 0.000 0.950 150 D CB 1.240 41.849 40.800 -0.320 0.000 1.433 150 D HN 0.844 nan 8.370 nan 0.000 0.580 151 R N 2.321 122.434 120.500 -0.645 0.000 2.133 151 R HA -0.214 4.142 4.340 0.026 0.000 0.247 151 R C 0.827 177.017 176.300 -0.184 0.000 1.151 151 R CA 1.847 57.770 56.100 -0.295 0.000 0.971 151 R CB 0.381 30.695 30.300 0.024 0.000 0.866 151 R HN 0.319 nan 8.270 nan 0.000 0.447 152 E N -1.423 118.679 120.200 -0.163 0.000 2.140 152 E HA -0.045 4.320 4.350 0.026 0.000 0.191 152 E C 1.670 178.199 176.600 -0.119 0.000 0.973 152 E CA 1.663 58.003 56.400 -0.101 0.000 0.829 152 E CB 0.426 30.087 29.700 -0.064 0.000 0.781 152 E HN 0.531 nan 8.360 nan 0.000 0.466 153 T N -2.578 111.876 114.554 -0.167 0.000 2.959 153 T HA 0.224 4.589 4.350 0.026 0.000 0.254 153 T C 0.142 174.743 174.700 -0.165 0.000 1.003 153 T CA -0.307 61.711 62.100 -0.136 0.000 0.950 153 T CB 0.426 69.229 68.868 -0.109 0.000 1.090 153 T HN -0.004 nan 8.240 nan 0.000 0.503 154 L N 3.401 124.464 121.223 -0.266 0.000 2.440 154 L HA 0.518 4.874 4.340 0.026 0.000 0.261 154 L C -1.201 175.406 176.870 -0.439 0.000 1.382 154 L CA -0.702 53.976 54.840 -0.271 0.000 0.871 154 L CB 0.746 42.675 42.059 -0.218 0.000 1.052 154 L HN 0.402 nan 8.230 nan 0.000 0.509 155 N N -0.128 118.373 118.700 -0.332 0.000 2.725 155 N HA 0.379 5.134 4.740 0.026 0.000 0.312 155 N C 0.741 176.198 175.510 -0.088 0.000 1.295 155 N CA -0.482 52.374 53.050 -0.324 0.000 0.914 155 N CB 0.065 38.470 38.487 -0.136 0.000 1.177 155 N HN 0.306 nan 8.380 nan 0.000 0.601 156 W N -0.794 120.671 121.300 0.275 0.000 2.355 156 W HA 0.055 4.729 4.660 0.024 0.000 0.309 156 W C -0.810 175.756 176.519 0.079 0.000 1.206 156 W CA 1.080 58.533 57.345 0.181 0.000 1.284 156 W CB -1.325 28.238 29.460 0.172 0.000 1.145 156 W HN 0.505 nan 8.180 nan 0.000 0.502 157 P HA -0.217 nan 4.420 nan 0.000 0.216 157 P C 1.473 178.828 177.300 0.092 0.000 1.150 157 P CA 1.972 65.167 63.100 0.160 0.000 0.837 157 P CB -0.231 31.539 31.700 0.117 0.000 0.786 158 M N -1.804 117.825 119.600 0.048 0.000 2.132 158 M HA -0.107 4.388 4.480 0.026 0.000 0.263 158 M C 2.075 178.365 176.300 -0.016 0.000 1.065 158 M CA 1.734 57.032 55.300 -0.003 0.000 1.122 158 M CB -0.722 31.850 32.600 -0.047 0.000 1.365 158 M HN -0.113 nan 8.290 nan 0.000 0.411 159 I N -0.215 120.340 120.570 -0.025 0.000 2.252 159 I HA -0.153 4.033 4.170 0.026 0.000 0.245 159 I C 2.606 178.714 176.117 -0.015 0.000 1.102 159 I CA 1.269 62.527 61.300 -0.069 0.000 1.385 159 I CB -0.891 37.016 38.000 -0.155 0.000 1.064 159 I HN 0.361 nan 8.210 nan 0.000 0.414 160 G N 0.064 108.921 108.800 0.095 0.000 2.440 160 G HA2 -0.258 3.718 3.960 0.026 0.000 0.218 160 G HA3 -0.258 3.718 3.960 0.026 0.000 0.218 160 G C 1.591 176.512 174.900 0.035 0.000 1.154 160 G CA 0.657 45.804 45.100 0.079 0.000 0.767 160 G HN 0.376 nan 8.290 nan 0.000 0.552 161 E N -0.362 119.858 120.200 0.033 0.000 2.046 161 E HA -0.131 4.235 4.350 0.026 0.000 0.190 161 E C 2.475 179.083 176.600 0.012 0.000 0.982 161 E CA 0.837 57.252 56.400 0.025 0.000 0.800 161 E CB -0.132 29.582 29.700 0.023 0.000 0.756 161 E HN 0.573 nan 8.360 nan 0.000 0.449 162 Q N 0.133 119.926 119.800 -0.011 0.000 2.061 162 Q HA -0.188 4.167 4.340 0.026 0.000 0.204 162 Q C 1.670 177.661 176.000 -0.015 0.000 0.984 162 Q CA 1.155 56.945 55.803 -0.021 0.000 0.846 162 Q CB 0.104 28.809 28.738 -0.056 0.000 0.902 162 Q HN 0.158 nan 8.270 nan 0.000 0.421 163 L N 0.581 121.771 121.223 -0.055 0.000 2.591 163 L HA 0.101 4.456 4.340 0.026 0.000 0.228 163 L C 0.829 177.781 176.870 0.137 0.000 1.133 163 L CA 0.641 55.462 54.840 -0.032 0.000 0.880 163 L CB 0.020 41.889 42.059 -0.317 0.000 1.033 163 L HN 0.288 nan 8.230 nan 0.000 0.450 164 T N 0.000 114.610 114.554 0.093 0.000 3.816 164 T HA 0.000 4.365 4.350 0.026 0.000 0.228 164 T CA 0.000 62.164 62.100 0.107 0.000 1.349 164 T CB 0.000 68.920 68.868 0.087 0.000 0.612 164 T HN 0.000 nan 8.240 nan 0.000 0.658