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 2f99_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSEQIAAVRR MVEAYNTGKT DDVADYIHPE YMNPGTLEFT SLRGPELFAI DATA SEQUENCE NVAWVKKTFS EEARLEEVGI EERADWVRAR LVLYGRHVGE MVGMAPTGRL DATA SEQUENCE FSGEQIHLLH FVDGKIHHHR DWPDYQGTYR QLGEPWPETE H 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.273 176.300 -0.046 0.000 0.893 1 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 1 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 2 S N 2.159 117.826 115.700 -0.055 0.000 2.499 2 S HA 0.066 4.535 4.470 -0.002 0.000 0.275 2 S C 1.180 175.718 174.600 -0.104 0.000 1.257 2 S CA -0.219 57.930 58.200 -0.084 0.000 1.050 2 S CB 1.078 64.225 63.200 -0.088 0.000 0.937 2 S HN 0.581 nan 8.310 nan 0.000 0.490 3 E N 4.174 124.298 120.200 -0.126 0.000 2.077 3 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 3 E C 1.490 177.967 176.600 -0.205 0.000 0.989 3 E CA 1.546 57.867 56.400 -0.130 0.000 0.800 3 E CB -0.183 29.447 29.700 -0.116 0.000 0.746 3 E HN 0.901 nan 8.360 nan 0.000 0.452 4 Q N 0.075 119.644 119.800 -0.384 0.000 2.061 4 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 4 Q C 2.503 178.346 176.000 -0.263 0.000 0.984 4 Q CA 1.779 57.137 55.803 -0.742 0.000 0.846 4 Q CB -0.108 28.041 28.738 -0.981 0.000 0.902 4 Q HN 0.368 nan 8.270 nan 0.000 0.421 5 I N 0.333 120.811 120.570 -0.154 0.000 2.252 5 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 5 I C 2.415 178.502 176.117 -0.050 0.000 1.102 5 I CA 0.795 62.063 61.300 -0.053 0.000 1.385 5 I CB -0.401 37.574 38.000 -0.042 0.000 1.064 5 I HN 0.162 nan 8.210 nan 0.000 0.414 6 A N 0.895 123.674 122.820 -0.070 0.000 1.908 6 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 6 A C 2.538 180.059 177.584 -0.106 0.000 1.181 6 A CA 2.111 54.104 52.037 -0.073 0.000 0.627 6 A CB -0.867 18.094 19.000 -0.064 0.000 0.818 6 A HN 0.446 nan 8.150 nan 0.000 0.445 7 A N -0.687 122.087 122.820 -0.077 0.000 1.898 7 A HA 0.021 4.340 4.320 -0.002 0.000 0.216 7 A C 2.219 179.664 177.584 -0.232 0.000 1.181 7 A CA 1.735 53.695 52.037 -0.127 0.000 0.620 7 A CB -0.921 18.176 19.000 0.162 0.000 0.819 7 A HN 0.424 nan 8.150 nan 0.000 0.442 8 V N 0.199 120.094 119.914 -0.033 0.000 2.407 8 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 8 V C 2.598 178.622 176.094 -0.116 0.000 1.055 8 V CA 2.170 64.435 62.300 -0.059 0.000 1.049 8 V CB -0.858 30.990 31.823 0.042 0.000 0.662 8 V HN 0.512 nan 8.190 nan 0.000 0.455 9 R N -0.288 120.148 120.500 -0.106 0.000 2.120 9 R HA -0.103 4.236 4.340 -0.002 0.000 0.234 9 R C 2.534 178.754 176.300 -0.133 0.000 1.123 9 R CA 1.209 57.255 56.100 -0.090 0.000 0.975 9 R CB -0.306 29.955 30.300 -0.065 0.000 0.866 9 R HN 0.505 nan 8.270 nan 0.000 0.446 10 R N 0.310 120.643 120.500 -0.279 0.000 2.075 10 R HA -0.060 4.279 4.340 -0.002 0.000 0.232 10 R C 2.374 178.462 176.300 -0.352 0.000 1.126 10 R CA 1.292 57.160 56.100 -0.386 0.000 0.963 10 R CB -0.280 29.593 30.300 -0.712 0.000 0.858 10 R HN 0.208 nan 8.270 nan 0.000 0.435 11 M N 0.794 120.102 119.600 -0.486 0.000 2.082 11 M HA -0.207 4.272 4.480 -0.002 0.000 0.258 11 M C 2.006 178.463 176.300 0.261 0.000 1.069 11 M CA 1.814 57.064 55.300 -0.083 0.000 1.102 11 M CB -0.040 32.452 32.600 -0.180 0.000 1.336 11 M HN 0.025 nan 8.290 nan 0.000 0.404 12 V N 0.479 120.497 119.914 0.173 0.000 2.343 12 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 12 V C 2.237 178.476 176.094 0.242 0.000 1.051 12 V CA 2.230 64.685 62.300 0.259 0.000 1.036 12 V CB -0.945 30.926 31.823 0.079 0.000 0.654 12 V HN 0.500 nan 8.190 nan 0.000 0.451 13 E N 0.553 120.826 120.200 0.121 0.000 2.153 13 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 13 E C 2.160 178.838 176.600 0.129 0.000 0.988 13 E CA 1.470 57.929 56.400 0.098 0.000 0.811 13 E CB -0.523 29.202 29.700 0.041 0.000 0.746 13 E HN 0.537 nan 8.360 nan 0.000 0.466 14 A N -0.482 122.434 122.820 0.160 0.000 1.908 14 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 14 A C 2.087 179.692 177.584 0.036 0.000 1.181 14 A CA 1.675 53.783 52.037 0.119 0.000 0.627 14 A CB -1.040 18.107 19.000 0.244 0.000 0.818 14 A HN 0.444 nan 8.150 nan 0.000 0.445 15 Y N 0.479 120.868 120.300 0.149 0.000 2.224 15 Y HA -0.202 4.348 4.550 -0.001 0.000 0.289 15 Y C 2.630 178.583 175.900 0.088 0.000 1.146 15 Y CA 1.473 59.640 58.100 0.112 0.000 1.182 15 Y CB -0.216 38.339 38.460 0.158 0.000 0.983 15 Y HN 0.332 nan 8.280 nan 0.000 0.524 16 N N -0.669 118.171 118.700 0.234 0.000 2.080 16 N HA -0.129 4.610 4.740 -0.002 0.000 0.189 16 N C 2.006 177.571 175.510 0.091 0.000 1.036 16 N CA 2.173 55.307 53.050 0.139 0.000 0.846 16 N CB -0.761 37.787 38.487 0.102 0.000 1.015 16 N HN 0.448 nan 8.380 nan 0.000 0.423 17 T N -3.091 111.508 114.554 0.076 0.000 2.978 17 T HA 0.192 4.541 4.350 -0.002 0.000 0.262 17 T C 1.559 176.280 174.700 0.035 0.000 1.063 17 T CA 1.242 63.370 62.100 0.048 0.000 1.140 17 T CB -0.016 68.876 68.868 0.042 0.000 0.886 17 T HN 0.324 nan 8.240 nan 0.000 0.470 18 G N 1.594 110.412 108.800 0.030 0.000 2.205 18 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.261 18 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.261 18 G C 0.031 174.918 174.900 -0.022 0.000 0.980 18 G CA 0.192 45.289 45.100 -0.004 0.000 0.632 18 G HN 0.663 nan 8.290 nan 0.000 0.533 19 K N 1.334 121.736 120.400 0.002 0.000 2.316 19 K HA 0.451 4.770 4.320 -0.002 0.000 0.289 19 K C 1.011 177.619 176.600 0.013 0.000 1.070 19 K CA 0.564 56.855 56.287 0.006 0.000 0.928 19 K CB 0.720 33.233 32.500 0.021 0.000 1.039 19 K HN 0.339 nan 8.250 nan 0.000 0.480 20 T N -1.791 112.755 114.554 -0.013 0.000 3.200 20 T HA 0.080 4.429 4.350 -0.002 0.000 0.284 20 T C 0.475 175.163 174.700 -0.020 0.000 1.009 20 T CA -0.416 61.675 62.100 -0.015 0.000 0.907 20 T CB 0.116 68.928 68.868 -0.092 0.000 1.120 20 T HN 0.263 nan 8.240 nan 0.000 0.534 21 D N 3.099 123.492 120.400 -0.012 0.000 2.178 21 D HA -0.094 4.545 4.640 -0.002 0.000 0.201 21 D C 1.613 177.894 176.300 -0.031 0.000 0.980 21 D CA 1.333 55.321 54.000 -0.020 0.000 0.842 21 D CB -0.026 40.768 40.800 -0.010 0.000 0.948 21 D HN 0.720 nan 8.370 nan 0.000 0.472 22 D N 0.072 120.461 120.400 -0.019 0.000 2.363 22 D HA -0.065 4.574 4.640 -0.002 0.000 0.214 22 D C 1.873 178.083 176.300 -0.151 0.000 1.093 22 D CA 0.075 54.054 54.000 -0.035 0.000 0.837 22 D CB -0.356 40.464 40.800 0.034 0.000 0.948 22 D HN 0.194 nan 8.370 nan 0.000 0.507 23 V N -1.298 118.477 119.914 -0.232 0.000 2.568 23 V HA -0.122 3.997 4.120 -0.002 0.000 0.253 23 V C 2.511 178.201 176.094 -0.673 0.000 1.072 23 V CA 1.421 63.353 62.300 -0.613 0.000 1.084 23 V CB -1.314 30.345 31.823 -0.272 0.000 0.676 23 V HN 0.205 nan 8.190 nan 0.000 0.469 24 A N 0.696 123.312 122.820 -0.340 0.000 2.084 24 A HA -0.259 4.060 4.320 -0.002 0.000 0.221 24 A C 1.805 179.250 177.584 -0.233 0.000 1.161 24 A CA 2.084 53.971 52.037 -0.250 0.000 0.653 24 A CB -0.869 18.043 19.000 -0.146 0.000 0.802 24 A HN 0.602 nan 8.150 nan 0.000 0.457 25 D N -1.455 118.808 120.400 -0.228 0.000 2.149 25 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 25 D C 1.358 177.654 176.300 -0.008 0.000 0.990 25 D CA 2.079 56.034 54.000 -0.075 0.000 0.839 25 D CB -0.244 40.588 40.800 0.053 0.000 0.948 25 D HN 0.896 nan 8.370 nan 0.000 0.460 26 Y N -2.348 117.907 120.300 -0.075 0.000 2.476 26 Y HA 0.353 4.902 4.550 -0.002 0.000 0.261 26 Y C 0.182 175.986 175.900 -0.160 0.000 1.077 26 Y CA -0.702 57.352 58.100 -0.078 0.000 1.240 26 Y CB 0.437 38.855 38.460 -0.071 0.000 1.317 26 Y HN -0.281 nan 8.280 nan 0.000 0.540 27 I N 3.680 123.993 120.570 -0.427 0.000 2.304 27 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 27 I C 0.358 176.394 176.117 -0.135 0.000 1.018 27 I CA -0.633 60.443 61.300 -0.373 0.000 1.260 27 I CB -0.009 37.610 38.000 -0.634 0.000 1.390 27 I HN 0.333 nan 8.210 nan 0.000 0.475 28 H N 9.029 128.061 119.070 -0.063 0.000 2.897 28 H HA 0.048 4.603 4.556 -0.001 0.000 0.347 28 H C -1.618 173.742 175.328 0.052 0.000 1.068 28 H CA -0.737 55.331 56.048 0.034 0.000 1.426 28 H CB 1.480 31.325 29.762 0.139 0.000 1.410 28 H HN 0.293 nan 8.280 nan 0.000 0.597 29 P HA -0.131 nan 4.420 nan 0.000 0.218 29 P C 0.433 177.855 177.300 0.203 0.000 1.146 29 P CA 1.337 64.449 63.100 0.021 0.000 0.813 29 P CB 0.324 31.974 31.700 -0.084 0.000 0.778 30 E N -1.823 118.676 120.200 0.498 0.000 2.394 30 E HA 0.023 4.372 4.350 -0.002 0.000 0.191 30 E C -0.070 176.556 176.600 0.043 0.000 1.044 30 E CA -0.632 55.945 56.400 0.296 0.000 0.939 30 E CB -0.594 29.329 29.700 0.371 0.000 1.089 30 E HN 0.381 nan 8.360 nan 0.000 0.456 31 Y N 2.915 123.212 120.300 -0.005 0.000 2.721 31 Y HA -0.072 4.478 4.550 -0.002 0.000 0.329 31 Y C 0.298 176.111 175.900 -0.145 0.000 1.211 31 Y CA 0.231 58.253 58.100 -0.130 0.000 1.512 31 Y CB 0.211 38.645 38.460 -0.044 0.000 1.249 31 Y HN -0.020 nan 8.280 nan 0.000 0.549 32 M N 5.080 124.216 119.600 -0.773 0.000 2.591 32 M HA 0.479 4.958 4.480 -0.002 0.000 0.306 32 M C -1.694 174.021 176.300 -0.975 0.000 1.190 32 M CA -1.017 53.880 55.300 -0.672 0.000 0.889 32 M CB 2.308 34.691 32.600 -0.362 0.000 1.728 32 M HN 0.603 nan 8.290 nan 0.000 0.458 33 N N 2.854 121.178 118.700 -0.627 0.000 2.558 33 N HA 0.388 5.127 4.740 -0.002 0.000 0.285 33 N C -2.496 172.838 175.510 -0.294 0.000 1.112 33 N CA -1.583 51.155 53.050 -0.520 0.000 0.857 33 N CB 2.320 40.596 38.487 -0.351 0.000 1.376 33 N HN 0.434 nan 8.380 nan 0.000 0.526 34 P HA -0.031 nan 4.420 nan 0.000 0.221 34 P C 1.185 178.451 177.300 -0.055 0.000 1.145 34 P CA 0.826 63.866 63.100 -0.098 0.000 0.795 34 P CB 0.163 31.851 31.700 -0.021 0.000 0.775 35 G N 0.206 108.955 108.800 -0.084 0.000 2.509 35 G HA2 -0.187 3.773 3.960 -0.002 0.000 0.218 35 G HA3 -0.187 3.773 3.960 -0.002 0.000 0.218 35 G C 1.467 176.378 174.900 0.018 0.000 1.124 35 G CA 1.347 46.430 45.100 -0.027 0.000 0.776 35 G HN 0.430 nan 8.290 nan 0.000 0.547 36 T N -1.323 113.225 114.554 -0.010 0.000 3.100 36 T HA 0.216 4.565 4.350 -0.002 0.000 0.253 36 T C 2.262 177.070 174.700 0.181 0.000 1.118 36 T CA -0.047 62.093 62.100 0.068 0.000 1.058 36 T CB -0.081 68.780 68.868 -0.011 0.000 0.953 36 T HN 0.164 nan 8.240 nan 0.000 0.515 37 L N 0.926 122.197 121.223 0.080 0.000 2.079 37 L HA -0.082 4.257 4.340 -0.002 0.000 0.210 37 L C 2.938 179.822 176.870 0.023 0.000 1.081 37 L CA 1.916 56.781 54.840 0.041 0.000 0.752 37 L CB -0.518 41.544 42.059 0.005 0.000 0.896 37 L HN 0.426 nan 8.230 nan 0.000 0.433 38 E N -0.182 119.996 120.200 -0.037 0.000 2.265 38 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 38 E C 1.749 178.204 176.600 -0.242 0.000 0.996 38 E CA 1.114 57.377 56.400 -0.228 0.000 0.832 38 E CB 0.110 29.511 29.700 -0.499 0.000 0.756 38 E HN 0.497 nan 8.360 nan 0.000 0.491 39 F N -0.693 119.278 119.950 0.035 0.000 2.622 39 F HA 0.244 4.770 4.527 -0.002 0.000 0.288 39 F C 0.902 176.728 175.800 0.043 0.000 1.120 39 F CA 0.268 58.313 58.000 0.075 0.000 1.423 39 F CB 1.151 40.123 39.000 -0.047 0.000 1.127 39 F HN -0.167 nan 8.300 nan 0.000 0.588 40 T N -1.493 113.176 114.554 0.191 0.000 2.827 40 T HA 0.289 4.638 4.350 -0.002 0.000 0.328 40 T C 0.124 174.868 174.700 0.074 0.000 1.598 40 T CA -0.112 62.059 62.100 0.118 0.000 1.043 40 T CB 0.981 69.918 68.868 0.116 0.000 1.447 40 T HN -0.065 nan 8.240 nan 0.000 0.491 41 S N 2.022 117.754 115.700 0.053 0.000 2.539 41 S HA 0.392 4.861 4.470 -0.002 0.000 0.221 41 S C 0.767 175.391 174.600 0.039 0.000 0.987 41 S CA -0.478 57.744 58.200 0.038 0.000 0.929 41 S CB -0.488 62.729 63.200 0.028 0.000 0.832 41 S HN 0.627 nan 8.310 nan 0.000 0.492 42 L N 2.247 123.500 121.223 0.050 0.000 2.492 42 L HA 0.284 4.623 4.340 -0.002 0.000 0.280 42 L C 0.902 177.811 176.870 0.065 0.000 1.240 42 L CA 0.018 54.891 54.840 0.054 0.000 0.831 42 L CB 0.219 42.313 42.059 0.058 0.000 1.100 42 L HN 0.205 nan 8.230 nan 0.000 0.505 43 R N 0.650 121.195 120.500 0.075 0.000 2.888 43 R HA 0.663 5.002 4.340 -0.002 0.000 0.264 43 R C 0.025 176.410 176.300 0.141 0.000 1.045 43 R CA -0.113 56.048 56.100 0.101 0.000 0.962 43 R CB 1.360 31.699 30.300 0.065 0.000 1.210 43 R HN 0.818 nan 8.270 nan 0.000 0.479 44 G N 1.141 110.072 108.800 0.219 0.000 2.601 44 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.252 44 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.252 44 G C -1.900 173.044 174.900 0.073 0.000 1.294 44 G CA -0.188 45.017 45.100 0.174 0.000 0.912 44 G HN 0.404 nan 8.290 nan 0.000 0.574 45 P HA -0.024 nan 4.420 nan 0.000 0.217 45 P C 1.579 178.860 177.300 -0.032 0.000 1.148 45 P CA 2.015 65.056 63.100 -0.099 0.000 0.828 45 P CB -0.086 31.544 31.700 -0.116 0.000 0.783 46 E N -1.155 119.044 120.200 -0.002 0.000 2.150 46 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 46 E C 1.846 178.463 176.600 0.028 0.000 0.985 46 E CA 0.539 56.942 56.400 0.005 0.000 0.814 46 E CB -0.600 29.108 29.700 0.013 0.000 0.752 46 E HN 0.149 nan 8.360 nan 0.000 0.466 47 L N 0.425 121.701 121.223 0.089 0.000 2.027 47 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 47 L C 2.071 179.035 176.870 0.157 0.000 1.074 47 L CA 1.502 56.432 54.840 0.150 0.000 0.745 47 L CB -0.503 41.717 42.059 0.267 0.000 0.898 47 L HN 0.049 nan 8.230 nan 0.000 0.433 48 F N 0.553 120.462 119.950 -0.067 0.000 2.134 48 F HA -0.137 4.389 4.527 -0.002 0.000 0.299 48 F C 2.287 178.006 175.800 -0.134 0.000 1.097 48 F CA 1.409 59.300 58.000 -0.182 0.000 1.264 48 F CB -0.764 37.895 39.000 -0.567 0.000 1.001 48 F HN 0.156 nan 8.300 nan 0.000 0.479 49 A N 0.481 123.150 122.820 -0.252 0.000 1.940 49 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 49 A C 2.383 179.826 177.584 -0.235 0.000 1.176 49 A CA 1.862 53.723 52.037 -0.293 0.000 0.631 49 A CB -1.293 17.629 19.000 -0.129 0.000 0.814 49 A HN 0.574 nan 8.150 nan 0.000 0.446 50 I N -0.339 120.155 120.570 -0.127 0.000 2.394 50 I HA -0.225 3.944 4.170 -0.002 0.000 0.251 50 I C 2.225 178.305 176.117 -0.063 0.000 1.136 50 I CA 1.666 62.931 61.300 -0.058 0.000 1.425 50 I CB -0.168 37.831 38.000 -0.002 0.000 1.079 50 I HN 0.444 nan 8.210 nan 0.000 0.425 51 N N 0.617 119.241 118.700 -0.126 0.000 2.084 51 N HA -0.177 4.562 4.740 -0.002 0.000 0.190 51 N C 1.713 177.198 175.510 -0.042 0.000 1.030 51 N CA 2.149 55.144 53.050 -0.091 0.000 0.849 51 N CB -0.436 38.030 38.487 -0.035 0.000 1.012 51 N HN 0.220 nan 8.380 nan 0.000 0.423 52 V N 0.901 120.608 119.914 -0.344 0.000 2.332 52 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 52 V C 2.466 178.514 176.094 -0.075 0.000 1.055 52 V CA 1.919 64.021 62.300 -0.330 0.000 1.038 52 V CB -1.256 30.158 31.823 -0.682 0.000 0.651 52 V HN 0.501 nan 8.190 nan 0.000 0.450 53 A N -1.177 121.595 122.820 -0.080 0.000 1.902 53 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 53 A C 1.972 179.574 177.584 0.030 0.000 1.181 53 A CA 1.920 53.944 52.037 -0.021 0.000 0.623 53 A CB -0.936 18.049 19.000 -0.024 0.000 0.818 53 A HN 0.741 nan 8.150 nan 0.000 0.443 54 W N 0.471 121.697 121.300 -0.124 0.000 2.358 54 W HA -0.176 4.482 4.660 -0.002 0.000 0.303 54 W C 1.974 178.396 176.519 -0.162 0.000 1.208 54 W CA 2.181 59.431 57.345 -0.158 0.000 1.274 54 W CB -0.156 29.153 29.460 -0.252 0.000 1.138 54 W HN 0.116 nan 8.180 nan 0.000 0.515 55 V N 1.004 121.071 119.914 0.254 0.000 2.295 55 V HA -0.322 3.797 4.120 -0.002 0.000 0.246 55 V C 2.280 178.401 176.094 0.046 0.000 1.049 55 V CA 2.317 64.747 62.300 0.217 0.000 1.024 55 V CB -0.944 31.166 31.823 0.478 0.000 0.648 55 V HN 0.007 nan 8.190 nan 0.000 0.447 56 K N 0.184 120.613 120.400 0.048 0.000 2.097 56 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 56 K C 2.148 178.706 176.600 -0.069 0.000 1.049 56 K CA 1.460 57.759 56.287 0.021 0.000 0.933 56 K CB -0.320 32.190 32.500 0.018 0.000 0.717 56 K HN 0.402 nan 8.250 nan 0.000 0.442 57 K N -0.630 119.666 120.400 -0.172 0.000 2.057 57 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 57 K C 1.550 177.947 176.600 -0.340 0.000 1.050 57 K CA 1.738 57.886 56.287 -0.232 0.000 0.935 57 K CB 0.044 32.388 32.500 -0.261 0.000 0.715 57 K HN 0.086 nan 8.250 nan 0.000 0.439 58 T N -0.168 113.995 114.554 -0.651 0.000 2.937 58 T HA 0.019 4.368 4.350 -0.002 0.000 0.260 58 T C 0.703 175.186 174.700 -0.362 0.000 1.051 58 T CA 0.741 62.343 62.100 -0.829 0.000 1.141 58 T CB -0.002 67.695 68.868 -1.952 0.000 0.879 58 T HN 0.093 nan 8.240 nan 0.000 0.459 59 F N 2.295 122.218 119.950 -0.045 0.000 2.654 59 F HA 0.474 5.000 4.527 -0.001 0.000 0.303 59 F C 0.898 176.756 175.800 0.097 0.000 1.099 59 F CA -0.970 57.129 58.000 0.164 0.000 1.270 59 F CB -0.907 38.283 39.000 0.315 0.000 1.024 59 F HN 0.177 nan 8.300 nan 0.000 0.548 60 S N -0.865 114.931 115.700 0.160 0.000 3.218 60 S HA -0.172 4.297 4.470 -0.002 0.000 0.840 60 S C 0.707 175.351 174.600 0.074 0.000 1.043 60 S CA -0.192 58.062 58.200 0.090 0.000 1.212 60 S CB -0.395 62.862 63.200 0.096 0.000 0.842 60 S HN 0.229 nan 8.310 nan 0.000 0.264 61 E N 1.411 121.635 120.200 0.040 0.000 2.204 61 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 61 E C 1.469 178.096 176.600 0.045 0.000 0.990 61 E CA 1.828 58.249 56.400 0.036 0.000 0.821 61 E CB -0.251 29.460 29.700 0.018 0.000 0.750 61 E HN 0.770 nan 8.360 nan 0.000 0.477 62 E N 0.185 120.411 120.200 0.043 0.000 2.489 62 E HA 0.143 4.492 4.350 -0.002 0.000 0.193 62 E C 0.129 176.752 176.600 0.039 0.000 1.057 62 E CA 0.087 56.505 56.400 0.031 0.000 0.866 62 E CB 0.268 29.976 29.700 0.014 0.000 0.916 62 E HN 0.131 nan 8.360 nan 0.000 0.500 63 A N 1.708 124.576 122.820 0.079 0.000 2.567 63 A HA 0.111 4.430 4.320 -0.002 0.000 0.240 63 A C 0.203 177.844 177.584 0.094 0.000 1.053 63 A CA 0.237 52.335 52.037 0.101 0.000 0.755 63 A CB 0.261 19.385 19.000 0.206 0.000 0.978 63 A HN -0.021 nan 8.150 nan 0.000 0.507 64 R N 1.812 122.358 120.500 0.077 0.000 2.637 64 R HA 0.497 4.836 4.340 -0.002 0.000 0.291 64 R C -1.247 175.124 176.300 0.118 0.000 0.963 64 R CA -0.626 55.516 56.100 0.071 0.000 0.901 64 R CB 1.625 31.909 30.300 -0.027 0.000 1.160 64 R HN 0.730 nan 8.270 nan 0.000 0.457 65 L N 3.566 124.851 121.223 0.103 0.000 2.295 65 L HA 0.290 4.629 4.340 -0.002 0.000 0.281 65 L C -0.140 176.771 176.870 0.068 0.000 1.018 65 L CA -0.492 54.397 54.840 0.081 0.000 0.841 65 L CB 1.282 43.359 42.059 0.030 0.000 1.218 65 L HN 0.333 nan 8.230 nan 0.000 0.424 66 E N 3.351 123.610 120.200 0.098 0.000 2.266 66 E HA 0.183 4.532 4.350 -0.002 0.000 0.277 66 E C -0.626 176.006 176.600 0.052 0.000 1.018 66 E CA -0.358 56.082 56.400 0.067 0.000 0.840 66 E CB 2.205 31.963 29.700 0.097 0.000 1.082 66 E HN 0.456 nan 8.360 nan 0.000 0.395 67 E N 1.945 122.162 120.200 0.029 0.000 2.174 67 E HA 0.198 4.547 4.350 -0.002 0.000 0.282 67 E C 0.020 176.637 176.600 0.030 0.000 0.992 67 E CA -0.323 56.088 56.400 0.019 0.000 0.803 67 E CB 1.075 30.779 29.700 0.006 0.000 1.090 67 E HN 0.181 nan 8.360 nan 0.000 0.396 68 V N 3.372 123.308 119.914 0.036 0.000 2.492 68 V HA 0.309 4.428 4.120 -0.002 0.000 0.241 68 V C 0.849 176.962 176.094 0.032 0.000 1.041 68 V CA 0.977 63.300 62.300 0.039 0.000 1.057 68 V CB 0.610 32.461 31.823 0.048 0.000 0.711 68 V HN 0.762 nan 8.190 nan 0.000 0.468 69 G N -0.521 108.300 108.800 0.034 0.000 2.667 69 G HA2 0.638 4.597 3.960 -0.002 0.000 0.294 69 G HA3 0.638 4.597 3.960 -0.002 0.000 0.294 69 G C -1.782 173.140 174.900 0.037 0.000 1.467 69 G CA -0.486 44.634 45.100 0.033 0.000 0.852 69 G HN 0.039 nan 8.290 nan 0.000 0.521 70 I N 1.406 121.996 120.570 0.034 0.000 2.499 70 I HA 0.434 4.604 4.170 -0.002 0.000 0.288 70 I C -0.540 175.604 176.117 0.044 0.000 1.048 70 I CA -0.845 60.480 61.300 0.041 0.000 1.062 70 I CB 2.289 40.305 38.000 0.028 0.000 1.238 70 I HN 0.660 nan 8.210 nan 0.000 0.426 71 E N 6.207 126.445 120.200 0.063 0.000 2.359 71 E HA 0.625 4.974 4.350 -0.002 0.000 0.266 71 E C -1.442 175.208 176.600 0.083 0.000 0.920 71 E CA -0.827 55.609 56.400 0.061 0.000 0.788 71 E CB 2.862 32.597 29.700 0.059 0.000 1.279 71 E HN 0.671 nan 8.360 nan 0.000 0.438 72 E N 0.591 120.835 120.200 0.073 0.000 2.367 72 E HA 0.676 5.025 4.350 -0.002 0.000 0.273 72 E C -1.121 175.538 176.600 0.099 0.000 0.903 72 E CA -1.129 55.329 56.400 0.097 0.000 0.764 72 E CB 2.640 32.368 29.700 0.047 0.000 1.252 72 E HN 0.435 nan 8.360 nan 0.000 0.446 73 R N 1.916 122.507 120.500 0.151 0.000 2.531 73 R HA 0.540 4.879 4.340 -0.002 0.000 0.293 73 R C -0.139 176.285 176.300 0.208 0.000 1.124 73 R CA 0.566 56.749 56.100 0.138 0.000 0.945 73 R CB 1.188 31.552 30.300 0.106 0.000 1.195 73 R HN 1.013 nan 8.270 nan 0.000 0.433 74 A N 2.950 125.859 122.820 0.147 0.000 5.308 74 A HA -0.305 4.014 4.320 -0.002 0.000 0.321 74 A C 0.292 177.976 177.584 0.168 0.000 1.849 74 A CA 1.560 53.693 52.037 0.159 0.000 0.713 74 A CB -1.445 17.682 19.000 0.212 0.000 1.360 74 A HN 0.808 nan 8.150 nan 0.000 0.384 75 D N -0.815 119.731 120.400 0.243 0.000 2.325 75 D HA 0.298 4.937 4.640 -0.002 0.000 0.234 75 D C -0.375 176.027 176.300 0.169 0.000 1.122 75 D CA 0.467 54.548 54.000 0.135 0.000 0.850 75 D CB -0.181 40.661 40.800 0.069 0.000 0.921 75 D HN 0.382 nan 8.370 nan 0.000 0.513 76 W N 0.046 121.499 121.300 0.255 0.000 2.689 76 W HA 0.503 5.163 4.660 -0.001 0.000 0.340 76 W C -0.374 176.268 176.519 0.205 0.000 1.060 76 W CA -0.789 56.724 57.345 0.279 0.000 1.218 76 W CB 1.501 31.072 29.460 0.184 0.000 1.410 76 W HN -0.444 nan 8.180 nan 0.000 0.528 77 V N 3.299 123.500 119.914 0.477 0.000 2.656 77 V HA 0.524 4.643 4.120 -0.002 0.000 0.307 77 V C -0.432 175.834 176.094 0.287 0.000 1.051 77 V CA -1.361 61.131 62.300 0.320 0.000 0.893 77 V CB 1.821 33.830 31.823 0.311 0.000 0.999 77 V HN 0.500 nan 8.190 nan 0.000 0.426 78 R N 3.251 123.875 120.500 0.208 0.000 2.343 78 R HA 0.780 5.119 4.340 -0.002 0.000 0.320 78 R C -0.676 175.708 176.300 0.140 0.000 0.956 78 R CA -0.342 55.864 56.100 0.178 0.000 0.836 78 R CB 1.525 31.916 30.300 0.151 0.000 1.151 78 R HN 0.841 nan 8.270 nan 0.000 0.450 79 A N 5.299 128.206 122.820 0.145 0.000 2.303 79 A HA 0.492 4.811 4.320 -0.002 0.000 0.320 79 A C -0.587 177.067 177.584 0.117 0.000 1.192 79 A CA -0.845 51.246 52.037 0.089 0.000 0.821 79 A CB 0.816 19.820 19.000 0.006 0.000 1.188 79 A HN 0.817 nan 8.150 nan 0.000 0.492 80 R N 2.533 123.085 120.500 0.087 0.000 2.215 80 R HA 0.594 4.933 4.340 -0.002 0.000 0.337 80 R C -1.034 175.305 176.300 0.065 0.000 1.010 80 R CA -0.077 56.083 56.100 0.099 0.000 0.871 80 R CB 0.745 31.097 30.300 0.086 0.000 1.134 80 R HN 0.663 nan 8.270 nan 0.000 0.477 81 L N 1.848 123.117 121.223 0.077 0.000 2.279 81 L HA 0.729 5.068 4.340 -0.002 0.000 0.262 81 L C -0.586 176.323 176.870 0.065 0.000 1.019 81 L CA -1.482 53.380 54.840 0.037 0.000 0.823 81 L CB 2.304 44.326 42.059 -0.061 0.000 1.358 81 L HN 0.195 nan 8.230 nan 0.000 0.432 82 V N 1.958 121.912 119.914 0.068 0.000 2.569 82 V HA 0.331 4.450 4.120 -0.002 0.000 0.301 82 V C -0.698 175.435 176.094 0.065 0.000 1.044 82 V CA -0.466 61.861 62.300 0.045 0.000 0.874 82 V CB 2.100 33.961 31.823 0.063 0.000 1.002 82 V HN 0.418 nan 8.190 nan 0.000 0.424 83 L N 5.907 127.118 121.223 -0.020 0.000 2.276 83 L HA 0.569 4.908 4.340 -0.002 0.000 0.286 83 L C -1.135 175.597 176.870 -0.230 0.000 1.061 83 L CA 0.266 55.098 54.840 -0.014 0.000 0.807 83 L CB 0.457 42.540 42.059 0.040 0.000 1.177 83 L HN 0.564 nan 8.230 nan 0.000 0.429 84 Y N 4.057 124.201 120.300 -0.260 0.000 2.364 84 Y HA 0.775 5.324 4.550 -0.001 0.000 0.340 84 Y C 0.682 176.241 175.900 -0.568 0.000 0.975 84 Y CA -0.132 57.703 58.100 -0.442 0.000 1.089 84 Y CB 2.154 40.469 38.460 -0.242 0.000 1.192 84 Y HN 0.763 nan 8.280 nan 0.000 0.454 85 G N 2.186 110.435 108.800 -0.918 0.000 2.619 85 G HA2 0.624 4.583 3.960 -0.002 0.000 0.305 85 G HA3 0.624 4.583 3.960 -0.002 0.000 0.305 85 G C -2.160 172.505 174.900 -0.391 0.000 1.330 85 G CA -1.125 43.638 45.100 -0.562 0.000 0.789 85 G HN 0.494 nan 8.290 nan 0.000 0.487 86 R N -0.441 120.115 120.500 0.093 0.000 2.575 86 R HA 0.368 4.707 4.340 -0.002 0.000 0.293 86 R C -1.111 175.476 176.300 0.478 0.000 0.983 86 R CA -0.726 55.528 56.100 0.256 0.000 0.887 86 R CB 1.419 31.800 30.300 0.134 0.000 1.184 86 R HN 0.746 nan 8.270 nan 0.000 0.445 87 H N 4.994 124.305 119.070 0.400 0.000 3.157 87 H HA 0.154 4.709 4.556 -0.001 0.000 0.260 87 H C 0.504 175.940 175.328 0.179 0.000 1.232 87 H CA -0.080 56.184 56.048 0.360 0.000 1.488 87 H CB 0.724 30.643 29.762 0.262 0.000 1.548 87 H HN 0.464 nan 8.280 nan 0.000 0.487 88 V N 1.894 121.835 119.914 0.044 0.000 3.556 88 V HA 0.476 4.595 4.120 -0.002 0.000 0.287 88 V C 0.826 176.823 176.094 -0.162 0.000 1.422 88 V CA 0.333 62.577 62.300 -0.093 0.000 1.038 88 V CB 0.631 32.447 31.823 -0.011 0.000 0.850 88 V HN 0.611 nan 8.190 nan 0.000 0.437 89 G N -0.036 108.655 108.800 -0.182 0.000 2.498 89 G HA2 0.560 4.519 3.960 -0.002 0.000 0.312 89 G HA3 0.560 4.519 3.960 -0.002 0.000 0.312 89 G C -1.091 173.745 174.900 -0.108 0.000 1.230 89 G CA -0.735 44.255 45.100 -0.183 0.000 0.968 89 G HN 0.214 nan 8.290 nan 0.000 0.481 90 E N 0.153 120.333 120.200 -0.034 0.000 2.558 90 E HA 0.138 4.487 4.350 -0.002 0.000 0.255 90 E C 0.025 176.730 176.600 0.175 0.000 0.968 90 E CA 0.457 56.920 56.400 0.105 0.000 0.939 90 E CB 0.345 30.114 29.700 0.117 0.000 0.921 90 E HN 0.369 nan 8.360 nan 0.000 0.477 91 M N 6.031 125.819 119.600 0.314 0.000 2.046 91 M HA 0.195 4.674 4.480 -0.002 0.000 0.309 91 M C -0.578 175.904 176.300 0.304 0.000 0.935 91 M CA -0.920 54.580 55.300 0.334 0.000 0.915 91 M CB 0.962 33.694 32.600 0.219 0.000 1.474 91 M HN 0.510 nan 8.290 nan 0.000 0.415 92 V N 2.530 122.626 119.914 0.302 0.000 5.482 92 V HA -0.225 3.894 4.120 -0.002 0.000 0.262 92 V C 0.707 176.916 176.094 0.190 0.000 0.664 92 V CA 1.253 63.613 62.300 0.099 0.000 0.609 92 V CB -2.888 28.899 31.823 -0.060 0.000 0.306 92 V HN 1.551 nan 8.190 nan 0.000 0.731 93 G N 0.227 109.179 108.800 0.253 0.000 2.176 93 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.253 93 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.253 93 G C -0.016 174.995 174.900 0.185 0.000 0.979 93 G CA 0.352 45.573 45.100 0.201 0.000 0.641 93 G HN 1.178 nan 8.290 nan 0.000 0.530 94 M N 1.428 121.155 119.600 0.212 0.000 2.113 94 M HA 0.633 5.112 4.480 -0.002 0.000 0.352 94 M C 0.792 177.243 176.300 0.252 0.000 1.170 94 M CA -0.035 55.404 55.300 0.233 0.000 1.053 94 M CB 1.645 34.395 32.600 0.250 0.000 1.601 94 M HN 0.438 nan 8.290 nan 0.000 0.459 95 A N 5.365 128.297 122.820 0.186 0.000 2.520 95 A HA 0.362 4.681 4.320 -0.002 0.000 0.235 95 A C -2.344 175.273 177.584 0.054 0.000 1.065 95 A CA -1.029 51.074 52.037 0.110 0.000 0.764 95 A CB -0.773 18.274 19.000 0.079 0.000 1.002 95 A HN 0.481 nan 8.150 nan 0.000 0.502 96 P HA -0.012 nan 4.420 nan 0.000 0.260 96 P C 0.921 178.078 177.300 -0.238 0.000 1.172 96 P CA 1.034 63.821 63.100 -0.521 0.000 0.760 96 P CB 0.446 31.957 31.700 -0.315 0.000 0.773 97 T N -0.518 113.924 114.554 -0.186 0.000 3.037 97 T HA 0.221 4.570 4.350 -0.002 0.000 0.251 97 T C 1.460 176.186 174.700 0.044 0.000 1.079 97 T CA 0.512 62.653 62.100 0.069 0.000 1.067 97 T CB -0.577 68.434 68.868 0.238 0.000 0.948 97 T HN 0.573 nan 8.240 nan 0.000 0.496 98 G N 2.233 111.035 108.800 0.003 0.000 2.155 98 G HA2 -0.255 3.705 3.960 -0.002 0.000 0.257 98 G HA3 -0.255 3.705 3.960 -0.002 0.000 0.257 98 G C 0.132 175.096 174.900 0.106 0.000 0.983 98 G CA -0.173 44.952 45.100 0.042 0.000 0.676 98 G HN 0.596 nan 8.290 nan 0.000 0.528 99 R N -0.197 120.406 120.500 0.172 0.000 2.357 99 R HA 0.456 4.795 4.340 -0.002 0.000 0.296 99 R C 0.967 177.409 176.300 0.237 0.000 1.052 99 R CA -0.652 55.552 56.100 0.173 0.000 0.988 99 R CB 0.872 31.266 30.300 0.157 0.000 1.025 99 R HN 0.304 nan 8.270 nan 0.000 0.469 100 L N 4.255 125.571 121.223 0.155 0.000 2.461 100 L HA 0.223 4.562 4.340 -0.002 0.000 0.272 100 L C 0.040 177.019 176.870 0.183 0.000 1.197 100 L CA 0.349 55.258 54.840 0.115 0.000 0.836 100 L CB 0.127 42.213 42.059 0.046 0.000 1.105 100 L HN 0.545 nan 8.230 nan 0.000 0.477 101 F N 0.664 120.588 119.950 -0.044 0.000 2.686 101 F HA 0.688 5.214 4.527 -0.002 0.000 0.311 101 F C -0.809 174.878 175.800 -0.188 0.000 1.128 101 F CA -0.870 57.060 58.000 -0.116 0.000 0.946 101 F CB 1.850 40.755 39.000 -0.159 0.000 1.336 101 F HN 0.248 nan 8.300 nan 0.000 0.457 102 S N 0.375 115.956 115.700 -0.200 0.000 2.572 102 S HA 0.815 5.284 4.470 -0.002 0.000 0.274 102 S C -1.012 173.470 174.600 -0.196 0.000 1.150 102 S CA 0.026 57.933 58.200 -0.489 0.000 0.944 102 S CB 1.404 64.077 63.200 -0.878 0.000 1.071 102 S HN 1.613 nan 8.310 nan 0.000 0.479 103 G N 3.016 111.718 108.800 -0.164 0.000 2.732 103 G HA2 0.514 4.473 3.960 -0.002 0.000 0.295 103 G HA3 0.514 4.473 3.960 -0.002 0.000 0.295 103 G C -1.181 173.671 174.900 -0.080 0.000 1.456 103 G CA -0.660 44.398 45.100 -0.071 0.000 1.050 103 G HN 0.695 nan 8.290 nan 0.000 0.525 104 E N 0.829 120.996 120.200 -0.055 0.000 2.436 104 E HA 0.228 4.577 4.350 -0.002 0.000 0.262 104 E C -0.096 176.521 176.600 0.027 0.000 1.063 104 E CA 0.453 56.850 56.400 -0.005 0.000 0.944 104 E CB 0.691 30.399 29.700 0.013 0.000 0.950 104 E HN 0.475 nan 8.360 nan 0.000 0.444 105 Q N 1.234 121.087 119.800 0.087 0.000 2.379 105 Q HA 0.453 4.792 4.340 -0.002 0.000 0.278 105 Q C -1.023 175.116 176.000 0.232 0.000 1.068 105 Q CA -0.868 55.020 55.803 0.141 0.000 0.816 105 Q CB 2.058 30.920 28.738 0.207 0.000 1.387 105 Q HN 0.350 nan 8.270 nan 0.000 0.413 106 I N 2.007 122.723 120.570 0.244 0.000 2.406 106 I HA 0.367 4.536 4.170 -0.002 0.000 0.290 106 I C -0.295 175.897 176.117 0.126 0.000 0.999 106 I CA -0.359 61.105 61.300 0.275 0.000 1.124 106 I CB 1.212 39.437 38.000 0.376 0.000 1.289 106 I HN 0.549 nan 8.210 nan 0.000 0.441 107 H N 5.988 125.083 119.070 0.041 0.000 2.495 107 H HA 0.479 5.034 4.556 -0.002 0.000 0.348 107 H C -1.074 174.273 175.328 0.032 0.000 1.113 107 H CA -0.983 55.084 56.048 0.032 0.000 1.195 107 H CB 3.056 32.904 29.762 0.143 0.000 1.521 107 H HN 0.184 nan 8.280 nan 0.000 0.509 108 L N 4.518 125.798 121.223 0.095 0.000 2.333 108 L HA 0.309 4.648 4.340 -0.002 0.000 0.280 108 L C -0.759 176.301 176.870 0.318 0.000 1.004 108 L CA -0.594 54.365 54.840 0.198 0.000 0.820 108 L CB 1.452 43.566 42.059 0.091 0.000 1.247 108 L HN 0.440 nan 8.230 nan 0.000 0.416 109 L N 3.373 124.799 121.223 0.339 0.000 2.385 109 L HA 0.421 4.760 4.340 -0.002 0.000 0.273 109 L C -0.663 176.249 176.870 0.069 0.000 0.990 109 L CA -0.668 54.261 54.840 0.149 0.000 0.821 109 L CB 1.566 43.624 42.059 -0.001 0.000 1.279 109 L HN 0.581 nan 8.230 nan 0.000 0.412 110 H N 2.549 121.377 119.070 -0.403 0.000 2.481 110 H HA 0.556 5.111 4.556 -0.001 0.000 0.333 110 H C -1.330 173.710 175.328 -0.481 0.000 1.066 110 H CA -0.425 55.103 56.048 -0.866 0.000 1.209 110 H CB 1.028 29.949 29.762 -1.401 0.000 1.445 110 H HN 0.253 nan 8.280 nan 0.000 0.488 111 F N 4.273 123.793 119.950 -0.717 0.000 2.404 111 F HA 0.474 4.999 4.527 -0.002 0.000 0.339 111 F C -0.317 175.079 175.800 -0.674 0.000 1.105 111 F CA -0.465 57.245 58.000 -0.483 0.000 1.087 111 F CB 1.337 40.182 39.000 -0.259 0.000 1.143 111 F HN 0.242 nan 8.300 nan 0.000 0.491 112 V N 2.675 122.422 119.914 -0.278 0.000 2.760 112 V HA 0.273 4.392 4.120 -0.002 0.000 0.309 112 V C -0.744 175.365 176.094 0.024 0.000 1.077 112 V CA -1.236 60.895 62.300 -0.282 0.000 0.910 112 V CB 1.851 33.278 31.823 -0.659 0.000 1.008 112 V HN 0.795 nan 8.190 nan 0.000 0.424 113 D N 3.266 123.685 120.400 0.032 0.000 2.837 113 D HA -0.199 4.440 4.640 -0.002 0.000 0.230 113 D C 1.296 177.659 176.300 0.106 0.000 1.152 113 D CA 1.732 55.782 54.000 0.083 0.000 0.736 113 D CB -1.184 39.691 40.800 0.125 0.000 1.084 113 D HN 1.597 nan 8.370 nan 0.000 0.429 114 G N -0.689 108.187 108.800 0.126 0.000 2.155 114 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.257 114 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.257 114 G C 0.259 175.356 174.900 0.329 0.000 0.983 114 G CA 1.060 46.262 45.100 0.171 0.000 0.676 114 G HN 0.535 nan 8.290 nan 0.000 0.528 115 K N -0.830 119.763 120.400 0.322 0.000 2.395 115 K HA 0.650 4.969 4.320 -0.002 0.000 0.247 115 K C 0.253 176.797 176.600 -0.094 0.000 0.973 115 K CA -1.234 55.179 56.287 0.210 0.000 0.828 115 K CB 1.771 34.358 32.500 0.145 0.000 1.272 115 K HN 0.106 nan 8.250 nan 0.000 0.439 116 I N 2.943 123.299 120.570 -0.357 0.000 2.494 116 I HA -0.065 4.104 4.170 -0.002 0.000 0.289 116 I C 1.430 177.508 176.117 -0.066 0.000 1.106 116 I CA 0.330 61.288 61.300 -0.571 0.000 1.369 116 I CB 0.106 37.829 38.000 -0.461 0.000 1.410 116 I HN 0.692 nan 8.210 nan 0.000 0.523 117 H N 6.445 125.350 119.070 -0.275 0.000 2.506 117 H HA 0.152 4.707 4.556 -0.002 0.000 0.289 117 H C -0.107 175.133 175.328 -0.147 0.000 1.009 117 H CA 0.382 56.299 56.048 -0.218 0.000 1.303 117 H CB 0.846 30.335 29.762 -0.454 0.000 1.453 117 H HN 0.569 nan 8.280 nan 0.000 0.526 118 H N -0.210 118.710 119.070 -0.249 0.000 2.771 118 H HA 0.217 4.772 4.556 -0.002 0.000 0.361 118 H C -1.638 173.621 175.328 -0.115 0.000 1.108 118 H CA -0.431 55.463 56.048 -0.257 0.000 1.201 118 H CB 1.381 31.080 29.762 -0.106 0.000 1.681 118 H HN 0.438 nan 8.280 nan 0.000 0.534 119 H N 4.913 123.630 119.070 -0.588 0.000 2.924 119 H HA 0.328 4.883 4.556 -0.002 0.000 0.333 119 H C -0.992 174.157 175.328 -0.299 0.000 0.979 119 H CA -0.706 55.193 56.048 -0.249 0.000 1.326 119 H CB 1.253 30.969 29.762 -0.077 0.000 1.600 119 H HN 0.544 nan 8.280 nan 0.000 0.520 120 R N 4.504 125.006 120.500 0.003 0.000 2.494 120 R HA 0.205 4.544 4.340 -0.002 0.000 0.305 120 R C -1.500 174.541 176.300 -0.432 0.000 0.959 120 R CA -0.621 55.316 56.100 -0.271 0.000 0.864 120 R CB 1.195 31.357 30.300 -0.230 0.000 1.159 120 R HN 0.795 nan 8.270 nan 0.000 0.446 121 D N 3.462 123.501 120.400 -0.602 0.000 2.732 121 D HA 0.196 4.835 4.640 -0.002 0.000 0.229 121 D C -1.126 174.887 176.300 -0.478 0.000 1.152 121 D CA -0.546 53.014 54.000 -0.733 0.000 0.854 121 D CB 1.267 41.381 40.800 -1.144 0.000 1.590 121 D HN 0.450 nan 8.370 nan 0.000 0.468 122 W N 2.197 123.363 121.300 -0.224 0.000 2.363 122 W HA 0.328 4.988 4.660 -0.000 0.000 0.314 122 W C -2.506 173.866 176.519 -0.244 0.000 0.994 122 W CA -2.109 55.154 57.345 -0.137 0.000 1.449 122 W CB 0.940 30.380 29.460 -0.034 0.000 1.248 122 W HN 0.179 nan 8.180 nan 0.000 0.409 123 P HA -0.053 nan 4.420 nan 0.000 0.271 123 P C 0.169 177.259 177.300 -0.350 0.000 1.233 123 P CA 0.068 62.931 63.100 -0.394 0.000 0.789 123 P CB 1.032 32.293 31.700 -0.732 0.000 0.951 124 D N 0.369 120.645 120.400 -0.208 0.000 2.551 124 D HA 0.039 4.678 4.640 -0.002 0.000 0.223 124 D C 0.563 176.798 176.300 -0.109 0.000 1.144 124 D CA 0.035 53.971 54.000 -0.107 0.000 1.025 124 D CB -0.758 40.013 40.800 -0.049 0.000 1.085 124 D HN 0.252 nan 8.370 nan 0.000 0.506 125 Y N 1.163 121.456 120.300 -0.012 0.000 2.097 125 Y HA -0.266 4.283 4.550 -0.002 0.000 0.282 125 Y C 2.421 178.307 175.900 -0.024 0.000 1.152 125 Y CA 1.299 59.380 58.100 -0.032 0.000 1.136 125 Y CB -0.084 38.348 38.460 -0.046 0.000 0.975 125 Y HN 0.365 nan 8.280 nan 0.000 0.498 126 Q N -0.587 119.302 119.800 0.149 0.000 2.079 126 Q HA -0.117 4.222 4.340 -0.002 0.000 0.200 126 Q C 2.659 178.716 176.000 0.094 0.000 0.974 126 Q CA 1.189 57.054 55.803 0.104 0.000 0.840 126 Q CB -0.569 28.202 28.738 0.054 0.000 0.898 126 Q HN 0.604 nan 8.270 nan 0.000 0.430 127 G N 0.258 109.085 108.800 0.046 0.000 2.418 127 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 127 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 127 G C 1.386 176.289 174.900 0.005 0.000 1.158 127 G CA 1.377 46.488 45.100 0.018 0.000 0.771 127 G HN 0.261 nan 8.290 nan 0.000 0.545 128 T N -0.132 114.408 114.554 -0.024 0.000 2.708 128 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 128 T C 1.987 176.636 174.700 -0.085 0.000 1.037 128 T CA 1.302 63.324 62.100 -0.131 0.000 1.146 128 T CB -0.371 68.298 68.868 -0.331 0.000 0.865 128 T HN 0.310 nan 8.240 nan 0.000 0.435 129 Y N 2.294 122.519 120.300 -0.125 0.000 2.128 129 Y HA -0.185 4.364 4.550 -0.002 0.000 0.284 129 Y C 2.520 178.370 175.900 -0.083 0.000 1.154 129 Y CA 1.331 59.367 58.100 -0.106 0.000 1.149 129 Y CB -0.247 38.166 38.460 -0.079 0.000 0.976 129 Y HN 0.035 nan 8.280 nan 0.000 0.505 130 R N -0.225 120.245 120.500 -0.050 0.000 2.083 130 R HA -0.235 4.104 4.340 -0.002 0.000 0.237 130 R C 2.266 178.500 176.300 -0.109 0.000 1.137 130 R CA 2.132 58.167 56.100 -0.108 0.000 0.951 130 R CB -0.475 29.811 30.300 -0.024 0.000 0.851 130 R HN 0.514 nan 8.270 nan 0.000 0.434 131 Q N 0.341 120.108 119.800 -0.056 0.000 2.291 131 Q HA -0.071 4.269 4.340 -0.002 0.000 0.206 131 Q C 1.786 177.775 176.000 -0.019 0.000 0.976 131 Q CA 0.836 56.631 55.803 -0.013 0.000 0.875 131 Q CB 0.049 28.817 28.738 0.050 0.000 0.927 131 Q HN 0.383 nan 8.270 nan 0.000 0.450 132 L N -0.586 120.585 121.223 -0.087 0.000 2.599 132 L HA 0.123 4.462 4.340 -0.002 0.000 0.230 132 L C 1.028 177.828 176.870 -0.116 0.000 1.141 132 L CA 0.371 55.169 54.840 -0.071 0.000 0.877 132 L CB -0.328 41.664 42.059 -0.111 0.000 1.009 132 L HN 0.379 nan 8.230 nan 0.000 0.447 133 G N 0.441 109.142 108.800 -0.166 0.000 2.147 133 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.244 133 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.244 133 G C 0.208 174.922 174.900 -0.310 0.000 1.005 133 G CA 0.142 45.142 45.100 -0.166 0.000 0.713 133 G HN 0.583 nan 8.290 nan 0.000 0.515 134 E N -1.200 118.613 120.200 -0.645 0.000 2.240 134 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 134 E C -1.822 174.344 176.600 -0.723 0.000 1.385 134 E CA 0.645 56.314 56.400 -1.217 0.000 0.686 134 E CB -1.071 28.194 29.700 -0.725 0.000 1.125 134 E HN 0.643 nan 8.360 nan 0.000 0.359 135 P HA -0.034 nan 4.420 nan 0.000 0.269 135 P C -0.273 177.033 177.300 0.010 0.000 1.209 135 P CA 0.256 63.314 63.100 -0.069 0.000 0.776 135 P CB 0.427 32.170 31.700 0.073 0.000 0.876 136 W N 3.184 124.555 121.300 0.119 0.000 2.311 136 W HA 0.291 4.950 4.660 -0.002 0.000 0.310 136 W C -1.647 174.944 176.519 0.121 0.000 1.274 136 W CA -1.453 55.968 57.345 0.127 0.000 1.215 136 W CB -0.500 29.009 29.460 0.082 0.000 1.227 136 W HN 0.333 nan 8.180 nan 0.000 0.523 137 P HA -0.065 nan 4.420 nan 0.000 0.267 137 P C 0.507 177.938 177.300 0.219 0.000 1.200 137 P CA 0.174 63.417 63.100 0.239 0.000 0.772 137 P CB 0.743 32.553 31.700 0.185 0.000 0.855 138 E N 0.092 120.392 120.200 0.168 0.000 2.364 138 E HA 0.066 4.415 4.350 -0.002 0.000 0.196 138 E C 0.298 176.957 176.600 0.099 0.000 0.990 138 E CA 0.086 56.561 56.400 0.125 0.000 0.886 138 E CB 0.342 30.106 29.700 0.107 0.000 0.866 138 E HN 0.365 nan 8.360 nan 0.000 0.493 139 T N -0.052 114.566 114.554 0.106 0.000 2.840 139 T HA 0.144 4.493 4.350 -0.002 0.000 0.317 139 T C -1.763 172.990 174.700 0.089 0.000 1.401 139 T CA -0.802 61.347 62.100 0.083 0.000 1.028 139 T CB 1.803 70.712 68.868 0.068 0.000 1.317 139 T HN 0.112 nan 8.240 nan 0.000 0.495 140 E N 2.543 122.781 120.200 0.063 0.000 2.360 140 E HA 0.153 4.502 4.350 -0.002 0.000 0.269 140 E C 0.207 176.846 176.600 0.064 0.000 1.022 140 E CA -0.496 55.939 56.400 0.058 0.000 0.887 140 E CB 0.520 30.235 29.700 0.025 0.000 0.990 140 E HN 0.497 nan 8.360 nan 0.000 0.426 141 H N 0.000 119.062 119.070 -0.014 0.000 2.539 141 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 141 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 141 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496