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 3he8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIGSDHG GYNLKREIAD FLKKRGYEVI DFGTHGNESV DYPDFGLKVA DATA SEQUENCE EAVKSGECDR GIVICGTGLG ISIAANKVPG IRAAVCTNSY MARMSREHND DATA SEQUENCE ANILALGERV VGLDLALDIV DTWLKAEFQG GRHATRVGKI GEIEKKYS 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 0.000 176.428 176.300 0.213 0.000 1.140 1 M CA 0.000 55.392 55.300 0.154 0.000 0.988 1 M CB 0.000 32.699 32.600 0.165 0.000 1.302 2 K N 1.966 122.462 120.400 0.160 0.000 2.227 2 K HA 0.659 4.981 4.320 0.003 0.000 0.280 2 K C -1.089 175.614 176.600 0.172 0.000 1.041 2 K CA -0.592 55.789 56.287 0.157 0.000 0.905 2 K CB 1.315 33.888 32.500 0.121 0.000 1.068 2 K HN 0.428 nan 8.250 nan 0.000 0.470 3 I N 2.681 123.356 120.570 0.174 0.000 2.362 3 I HA 0.222 4.394 4.170 0.003 0.000 0.289 3 I C 0.741 176.966 176.117 0.180 0.000 0.994 3 I CA -0.557 60.836 61.300 0.155 0.000 1.158 3 I CB 1.050 39.098 38.000 0.081 0.000 1.315 3 I HN 0.651 nan 8.210 nan 0.000 0.451 4 G N 6.623 115.564 108.800 0.235 0.000 2.372 4 G HA2 0.591 4.553 3.960 0.003 0.000 0.283 4 G HA3 0.591 4.553 3.960 0.003 0.000 0.283 4 G C -0.755 174.308 174.900 0.273 0.000 1.177 4 G CA -0.256 45.069 45.100 0.376 0.000 0.842 4 G HN 0.584 nan 8.290 nan 0.000 0.503 5 I N 1.195 121.953 120.570 0.314 0.000 2.730 5 I HA 0.821 4.993 4.170 0.003 0.000 0.298 5 I C 0.071 176.331 176.117 0.239 0.000 1.089 5 I CA -0.600 60.810 61.300 0.184 0.000 1.041 5 I CB 2.326 40.380 38.000 0.090 0.000 1.235 5 I HN 0.735 nan 8.210 nan 0.000 0.423 6 G N 3.449 112.331 108.800 0.136 0.000 2.698 6 G HA2 0.644 4.606 3.960 0.003 0.000 0.293 6 G HA3 0.644 4.606 3.960 0.003 0.000 0.293 6 G C -1.764 173.158 174.900 0.038 0.000 1.437 6 G CA -0.083 45.102 45.100 0.142 0.000 0.852 6 G HN 0.835 nan 8.290 nan 0.000 0.499 7 S N -0.288 115.378 115.700 -0.056 0.000 2.588 7 S HA 0.713 5.185 4.470 0.003 0.000 0.269 7 S C -1.106 173.344 174.600 -0.251 0.000 1.157 7 S CA -0.408 57.735 58.200 -0.095 0.000 0.824 7 S CB 2.088 65.236 63.200 -0.087 0.000 1.126 7 S HN 1.040 nan 8.310 nan 0.000 0.464 8 D N -0.265 120.073 120.400 -0.104 0.000 2.478 8 D HA 0.237 4.879 4.640 0.003 0.000 0.274 8 D C 1.598 177.819 176.300 -0.132 0.000 1.234 8 D CA -0.167 53.766 54.000 -0.111 0.000 1.069 8 D CB -0.384 40.463 40.800 0.079 0.000 1.113 8 D HN 0.804 nan 8.370 nan 0.000 0.571 9 H N -1.661 117.367 119.070 -0.070 0.000 2.421 9 H HA -0.013 4.545 4.556 0.004 0.000 0.298 9 H C 1.777 177.120 175.328 0.024 0.000 1.087 9 H CA 1.482 57.505 56.048 -0.041 0.000 1.330 9 H CB -1.036 28.699 29.762 -0.045 0.000 1.388 9 H HN 0.556 nan 8.280 nan 0.000 0.526 10 G N 0.301 108.756 108.800 -0.575 0.000 2.470 10 G HA2 -0.116 3.846 3.960 0.003 0.000 0.220 10 G HA3 -0.116 3.846 3.960 0.003 0.000 0.220 10 G C 1.671 176.485 174.900 -0.143 0.000 1.121 10 G CA 0.648 45.562 45.100 -0.309 0.000 0.766 10 G HN 0.643 nan 8.290 nan 0.000 0.553 11 G N -1.228 107.502 108.800 -0.115 0.000 3.519 11 G HA2 0.197 4.159 3.960 0.003 0.000 0.269 11 G HA3 0.197 4.159 3.960 0.003 0.000 0.269 11 G C 0.990 175.866 174.900 -0.040 0.000 1.028 11 G CA 0.195 45.247 45.100 -0.080 0.000 0.809 11 G HN 0.287 nan 8.290 nan 0.000 0.521 12 Y N 1.920 122.151 120.300 -0.116 0.000 2.181 12 Y HA -0.137 4.417 4.550 0.007 0.000 0.288 12 Y C 2.228 178.089 175.900 -0.064 0.000 1.146 12 Y CA 2.204 60.245 58.100 -0.100 0.000 1.164 12 Y CB -0.142 38.268 38.460 -0.084 0.000 0.982 12 Y HN 0.264 nan 8.280 nan 0.000 0.515 13 N N -0.173 118.402 118.700 -0.209 0.000 2.188 13 N HA -0.148 4.594 4.740 0.003 0.000 0.184 13 N C 1.622 176.999 175.510 -0.222 0.000 1.018 13 N CA 1.176 54.064 53.050 -0.270 0.000 0.858 13 N CB -0.354 38.083 38.487 -0.084 0.000 0.989 13 N HN 0.328 nan 8.380 nan 0.000 0.426 14 L N 1.716 122.845 121.223 -0.157 0.000 2.056 14 L HA -0.076 4.266 4.340 0.003 0.000 0.207 14 L C 2.033 178.812 176.870 -0.152 0.000 1.078 14 L CA 1.688 56.445 54.840 -0.139 0.000 0.749 14 L CB -0.518 41.469 42.059 -0.119 0.000 0.901 14 L HN 0.043 nan 8.230 nan 0.000 0.433 15 K N -0.563 119.736 120.400 -0.168 0.000 2.074 15 K HA -0.265 4.057 4.320 0.003 0.000 0.209 15 K C 2.435 178.941 176.600 -0.157 0.000 1.048 15 K CA 1.708 57.907 56.287 -0.146 0.000 0.926 15 K CB -0.287 32.137 32.500 -0.127 0.000 0.713 15 K HN 0.295 nan 8.250 nan 0.000 0.444 16 R N 0.439 120.779 120.500 -0.267 0.000 2.083 16 R HA -0.154 4.188 4.340 0.003 0.000 0.237 16 R C 1.905 178.138 176.300 -0.111 0.000 1.137 16 R CA 1.856 57.819 56.100 -0.228 0.000 0.951 16 R CB -0.111 29.976 30.300 -0.354 0.000 0.851 16 R HN 0.286 nan 8.270 nan 0.000 0.434 17 E N 0.546 120.682 120.200 -0.107 0.000 2.077 17 E HA -0.190 4.162 4.350 0.003 0.000 0.193 17 E C 2.120 178.721 176.600 0.002 0.000 0.989 17 E CA 1.229 57.600 56.400 -0.047 0.000 0.800 17 E CB -0.228 29.432 29.700 -0.067 0.000 0.746 17 E HN 0.481 nan 8.360 nan 0.000 0.452 18 I N 1.131 121.681 120.570 -0.033 0.000 2.315 18 I HA -0.221 3.951 4.170 0.003 0.000 0.248 18 I C 2.506 178.686 176.117 0.104 0.000 1.117 18 I CA 0.876 62.184 61.300 0.014 0.000 1.404 18 I CB -0.322 37.644 38.000 -0.058 0.000 1.071 18 I HN -0.010 nan 8.210 nan 0.000 0.419 19 A N 0.595 123.442 122.820 0.045 0.000 1.877 19 A HA -0.313 4.009 4.320 0.003 0.000 0.216 19 A C 1.998 179.631 177.584 0.081 0.000 1.186 19 A CA 2.405 54.476 52.037 0.056 0.000 0.620 19 A CB -0.801 18.214 19.000 0.024 0.000 0.822 19 A HN 0.438 nan 8.150 nan 0.000 0.443 20 D N -1.462 118.982 120.400 0.073 0.000 2.104 20 D HA -0.196 4.446 4.640 0.003 0.000 0.194 20 D C 1.671 178.041 176.300 0.116 0.000 0.994 20 D CA 1.618 55.664 54.000 0.076 0.000 0.830 20 D CB -0.274 40.559 40.800 0.056 0.000 0.959 20 D HN 0.384 nan 8.370 nan 0.000 0.452 21 F N 0.714 120.669 119.950 0.008 0.000 2.091 21 F HA -0.180 4.348 4.527 0.002 0.000 0.299 21 F C 1.889 177.727 175.800 0.063 0.000 1.103 21 F CA 1.493 59.507 58.000 0.024 0.000 1.228 21 F CB -0.283 38.720 39.000 0.005 0.000 0.984 21 F HN 0.019 nan 8.300 nan 0.000 0.477 22 L N -0.183 121.126 121.223 0.143 0.000 2.056 22 L HA -0.195 4.147 4.340 0.003 0.000 0.207 22 L C 2.444 179.398 176.870 0.140 0.000 1.078 22 L CA 1.566 56.466 54.840 0.100 0.000 0.749 22 L CB -0.690 41.429 42.059 0.100 0.000 0.901 22 L HN 0.059 nan 8.230 nan 0.000 0.433 23 K N 0.333 120.786 120.400 0.087 0.000 2.057 23 K HA -0.139 4.183 4.320 0.003 0.000 0.206 23 K C 2.065 178.671 176.600 0.010 0.000 1.050 23 K CA 1.187 57.511 56.287 0.063 0.000 0.935 23 K CB -0.005 32.524 32.500 0.048 0.000 0.715 23 K HN 0.138 nan 8.250 nan 0.000 0.439 24 K N 0.050 120.435 120.400 -0.026 0.000 2.281 24 K HA -0.140 4.182 4.320 0.003 0.000 0.203 24 K C 1.864 178.403 176.600 -0.102 0.000 1.046 24 K CA 0.990 57.240 56.287 -0.062 0.000 0.938 24 K CB 0.023 32.482 32.500 -0.069 0.000 0.737 24 K HN -0.062 nan 8.250 nan 0.000 0.458 25 R N -0.816 119.615 120.500 -0.115 0.000 2.300 25 R HA 0.025 4.367 4.340 0.003 0.000 0.199 25 R C 0.827 177.043 176.300 -0.139 0.000 0.920 25 R CA 0.759 56.786 56.100 -0.120 0.000 1.046 25 R CB 0.598 30.857 30.300 -0.070 0.000 0.984 25 R HN 0.345 nan 8.270 nan 0.000 0.493 26 G N -1.415 107.328 108.800 -0.094 0.000 2.176 26 G HA2 -0.294 3.668 3.960 0.003 0.000 0.232 26 G HA3 -0.294 3.668 3.960 0.003 0.000 0.232 26 G C -0.345 174.457 174.900 -0.163 0.000 0.986 26 G CA -0.169 44.845 45.100 -0.143 0.000 0.643 26 G HN 0.257 nan 8.290 nan 0.000 0.522 27 Y N 1.122 121.407 120.300 -0.024 0.000 2.346 27 Y HA 0.447 4.999 4.550 0.003 0.000 0.330 27 Y C 1.007 176.914 175.900 0.012 0.000 1.178 27 Y CA 0.047 58.150 58.100 0.005 0.000 1.331 27 Y CB 0.707 39.185 38.460 0.029 0.000 1.253 27 Y HN 0.238 nan 8.280 nan 0.000 0.529 28 E N 2.398 122.701 120.200 0.172 0.000 2.223 28 E HA 0.337 4.689 4.350 0.003 0.000 0.282 28 E C -1.499 175.182 176.600 0.135 0.000 1.046 28 E CA -0.358 56.111 56.400 0.116 0.000 0.857 28 E CB 0.606 30.354 29.700 0.079 0.000 1.055 28 E HN 0.404 nan 8.360 nan 0.000 0.409 29 V N 6.548 126.520 119.914 0.098 0.000 2.417 29 V HA 0.268 4.390 4.120 0.003 0.000 0.291 29 V C -0.162 175.952 176.094 0.032 0.000 1.024 29 V CA -0.841 61.509 62.300 0.083 0.000 0.861 29 V CB 1.406 33.276 31.823 0.079 0.000 0.985 29 V HN 0.619 nan 8.190 nan 0.000 0.436 30 I N 3.814 124.396 120.570 0.020 0.000 2.307 30 I HA 0.339 4.512 4.170 0.003 0.000 0.289 30 I C -0.028 175.974 176.117 -0.191 0.000 1.021 30 I CA -0.396 60.822 61.300 -0.137 0.000 1.224 30 I CB 1.234 39.109 38.000 -0.208 0.000 1.376 30 I HN 0.562 nan 8.210 nan 0.000 0.470 31 D N 6.134 126.432 120.400 -0.171 0.000 2.380 31 D HA 0.185 4.827 4.640 0.003 0.000 0.230 31 D C 0.418 176.670 176.300 -0.078 0.000 1.154 31 D CA -0.294 53.689 54.000 -0.029 0.000 0.859 31 D CB 0.541 41.397 40.800 0.093 0.000 1.045 31 D HN 0.270 nan 8.370 nan 0.000 0.495 32 F N 2.303 122.334 119.950 0.134 0.000 2.804 32 F HA 0.251 4.779 4.527 0.002 0.000 0.303 32 F C 1.841 177.732 175.800 0.151 0.000 1.154 32 F CA 0.584 58.689 58.000 0.174 0.000 1.401 32 F CB -0.112 38.987 39.000 0.166 0.000 1.106 32 F HN 0.577 nan 8.300 nan 0.000 0.568 33 G N 0.216 108.965 108.800 -0.085 0.000 2.760 33 G HA2 -0.225 3.737 3.960 0.003 0.000 0.246 33 G HA3 -0.225 3.737 3.960 0.003 0.000 0.246 33 G C -0.053 174.509 174.900 -0.562 0.000 1.359 33 G CA -0.528 44.151 45.100 -0.702 0.000 0.861 33 G HN 0.228 nan 8.290 nan 0.000 0.541 34 T N -0.873 113.007 114.554 -1.124 0.000 2.748 34 T HA 0.435 4.787 4.350 0.003 0.000 0.304 34 T C 1.092 175.435 174.700 -0.595 0.000 1.041 34 T CA 0.615 62.139 62.100 -0.959 0.000 1.033 34 T CB 0.135 68.462 68.868 -0.901 0.000 0.995 34 T HN 0.588 nan 8.240 nan 0.000 0.536 35 H N 0.759 119.727 119.070 -0.171 0.000 2.674 35 H HA 0.394 4.953 4.556 0.004 0.000 0.274 35 H C 0.749 175.826 175.328 -0.419 0.000 1.121 35 H CA 0.098 56.092 56.048 -0.090 0.000 1.132 35 H CB 0.332 30.099 29.762 0.007 0.000 1.606 35 H HN 0.707 nan 8.280 nan 0.000 0.558 36 G N -0.102 108.211 108.800 -0.811 0.000 2.619 36 G HA2 0.057 4.019 3.960 0.003 0.000 0.305 36 G HA3 0.057 4.019 3.960 0.003 0.000 0.305 36 G C -0.235 174.143 174.900 -0.870 0.000 1.330 36 G CA -0.779 43.753 45.100 -0.947 0.000 0.789 36 G HN 0.061 nan 8.290 nan 0.000 0.487 37 N N -0.231 118.213 118.700 -0.427 0.000 2.336 37 N HA 0.163 4.905 4.740 0.003 0.000 0.189 37 N C -0.238 175.211 175.510 -0.102 0.000 1.113 37 N CA -0.009 52.945 53.050 -0.161 0.000 0.858 37 N CB 0.430 38.897 38.487 -0.035 0.000 0.970 37 N HN 0.380 nan 8.380 nan 0.000 0.471 38 E N 0.571 120.684 120.200 -0.145 0.000 2.413 38 E HA 0.004 4.356 4.350 0.003 0.000 0.263 38 E C -0.001 176.469 176.600 -0.216 0.000 1.015 38 E CA 0.083 56.399 56.400 -0.140 0.000 0.916 38 E CB 0.550 30.189 29.700 -0.101 0.000 0.947 38 E HN -0.043 nan 8.360 nan 0.000 0.440 39 S N 1.953 117.445 115.700 -0.348 0.000 2.525 39 S HA 0.270 4.743 4.470 0.003 0.000 0.285 39 S C -0.104 174.345 174.600 -0.252 0.000 1.283 39 S CA -0.428 57.370 58.200 -0.670 0.000 1.072 39 S CB -0.412 62.494 63.200 -0.490 0.000 0.867 39 S HN 0.412 nan 8.310 nan 0.000 0.492 40 V N 2.103 122.000 119.914 -0.028 0.000 3.156 40 V HA 0.715 4.837 4.120 0.003 0.000 0.310 40 V C -1.317 174.951 176.094 0.291 0.000 1.234 40 V CA -1.181 61.239 62.300 0.200 0.000 1.065 40 V CB 1.895 33.917 31.823 0.331 0.000 1.088 40 V HN 0.620 nan 8.190 nan 0.000 0.451 41 D N 0.537 121.088 120.400 0.250 0.000 2.349 41 D HA 0.357 4.999 4.640 0.003 0.000 0.232 41 D C 0.491 176.861 176.300 0.117 0.000 1.071 41 D CA -0.130 53.915 54.000 0.076 0.000 0.832 41 D CB 1.381 42.133 40.800 -0.080 0.000 1.086 41 D HN 0.813 nan 8.370 nan 0.000 0.504 42 Y N 2.234 122.646 120.300 0.187 0.000 2.193 42 Y HA -0.060 4.492 4.550 0.004 0.000 0.285 42 Y C -1.119 174.853 175.900 0.120 0.000 1.166 42 Y CA 0.858 59.061 58.100 0.172 0.000 1.181 42 Y CB -2.042 36.458 38.460 0.066 0.000 0.976 42 Y HN 0.281 nan 8.280 nan 0.000 0.520 43 P HA -0.102 nan 4.420 nan 0.000 0.219 43 P C 0.927 178.164 177.300 -0.105 0.000 1.146 43 P CA 1.989 65.030 63.100 -0.098 0.000 0.808 43 P CB 0.037 31.601 31.700 -0.226 0.000 0.779 44 D N -1.298 118.978 120.400 -0.206 0.000 2.117 44 D HA -0.117 4.525 4.640 0.003 0.000 0.197 44 D C 1.628 177.633 176.300 -0.491 0.000 0.987 44 D CA 1.264 55.013 54.000 -0.419 0.000 0.829 44 D CB -0.615 39.776 40.800 -0.683 0.000 0.961 44 D HN 0.264 nan 8.370 nan 0.000 0.460 45 F N 0.681 120.634 119.950 0.004 0.000 2.387 45 F HA 0.181 4.705 4.527 -0.004 0.000 0.294 45 F C 2.608 178.397 175.800 -0.018 0.000 1.093 45 F CA 0.476 58.483 58.000 0.011 0.000 1.420 45 F CB -0.698 38.323 39.000 0.036 0.000 1.086 45 F HN -0.055 nan 8.300 nan 0.000 0.531 46 G N 0.791 109.680 108.800 0.148 0.000 2.446 46 G HA2 -0.280 3.682 3.960 0.003 0.000 0.217 46 G HA3 -0.280 3.682 3.960 0.003 0.000 0.217 46 G C 1.659 176.545 174.900 -0.025 0.000 1.168 46 G CA 1.070 46.208 45.100 0.064 0.000 0.771 46 G HN 0.256 nan 8.290 nan 0.000 0.551 47 L N 0.678 121.868 121.223 -0.055 0.000 2.012 47 L HA 0.006 4.348 4.340 0.003 0.000 0.210 47 L C 2.791 179.569 176.870 -0.154 0.000 1.073 47 L CA 2.110 56.893 54.840 -0.096 0.000 0.748 47 L CB -0.596 41.401 42.059 -0.105 0.000 0.891 47 L HN 0.172 nan 8.230 nan 0.000 0.431 48 K N -1.284 119.001 120.400 -0.192 0.000 2.032 48 K HA -0.167 4.155 4.320 0.003 0.000 0.209 48 K C 1.916 178.127 176.600 -0.649 0.000 1.048 48 K CA 1.809 57.897 56.287 -0.333 0.000 0.927 48 K CB -0.390 31.983 32.500 -0.210 0.000 0.712 48 K HN 0.262 nan 8.250 nan 0.000 0.441 49 V N 1.098 120.713 119.914 -0.497 0.000 2.358 49 V HA -0.225 3.897 4.120 0.003 0.000 0.246 49 V C 2.327 178.259 176.094 -0.270 0.000 1.047 49 V CA 1.939 63.956 62.300 -0.472 0.000 1.035 49 V CB -0.656 31.075 31.823 -0.153 0.000 0.658 49 V HN 0.366 nan 8.190 nan 0.000 0.452 50 A N -0.204 122.515 122.820 -0.168 0.000 1.883 50 A HA -0.269 4.053 4.320 0.003 0.000 0.217 50 A C 2.174 179.697 177.584 -0.102 0.000 1.186 50 A CA 2.058 54.036 52.037 -0.098 0.000 0.624 50 A CB -0.502 18.459 19.000 -0.065 0.000 0.822 50 A HN 0.629 nan 8.150 nan 0.000 0.444 51 E N -0.446 119.671 120.200 -0.138 0.000 2.150 51 E HA -0.055 4.297 4.350 0.003 0.000 0.193 51 E C 2.269 178.815 176.600 -0.091 0.000 0.985 51 E CA 0.752 57.091 56.400 -0.101 0.000 0.814 51 E CB -0.254 29.389 29.700 -0.094 0.000 0.752 51 E HN 0.631 nan 8.360 nan 0.000 0.466 52 A N 0.888 123.607 122.820 -0.168 0.000 1.930 52 A HA -0.123 4.199 4.320 0.003 0.000 0.217 52 A C 2.445 180.033 177.584 0.006 0.000 1.175 52 A CA 1.009 53.008 52.037 -0.063 0.000 0.627 52 A CB -0.433 18.499 19.000 -0.114 0.000 0.815 52 A HN 0.105 nan 8.150 nan 0.000 0.443 53 V N -0.005 119.898 119.914 -0.019 0.000 2.379 53 V HA -0.205 3.917 4.120 0.003 0.000 0.245 53 V C 2.486 178.588 176.094 0.013 0.000 1.044 53 V CA 2.203 64.515 62.300 0.021 0.000 1.036 53 V CB -0.577 31.262 31.823 0.026 0.000 0.664 53 V HN 0.669 nan 8.190 nan 0.000 0.453 54 K N 0.945 121.342 120.400 -0.005 0.000 2.057 54 K HA -0.191 4.131 4.320 0.003 0.000 0.207 54 K C 2.234 178.838 176.600 0.006 0.000 1.049 54 K CA 1.841 58.127 56.287 -0.003 0.000 0.931 54 K CB -0.221 32.272 32.500 -0.012 0.000 0.714 54 K HN 0.602 nan 8.250 nan 0.000 0.440 55 S N -1.106 114.600 115.700 0.010 0.000 2.561 55 S HA 0.071 4.543 4.470 0.003 0.000 0.225 55 S C 1.357 175.976 174.600 0.031 0.000 0.977 55 S CA 0.661 58.874 58.200 0.021 0.000 0.926 55 S CB 0.059 63.275 63.200 0.027 0.000 0.769 55 S HN 0.568 nan 8.310 nan 0.000 0.533 56 G N 1.321 110.143 108.800 0.036 0.000 2.162 56 G HA2 -0.366 3.596 3.960 0.003 0.000 0.260 56 G HA3 -0.366 3.596 3.960 0.003 0.000 0.260 56 G C 0.558 175.495 174.900 0.062 0.000 0.976 56 G CA 0.577 45.703 45.100 0.044 0.000 0.655 56 G HN 0.604 nan 8.290 nan 0.000 0.533 57 E N -0.832 119.414 120.200 0.077 0.000 2.110 57 E HA -0.042 4.310 4.350 0.003 0.000 0.193 57 E C 0.755 177.434 176.600 0.131 0.000 0.988 57 E CA 1.300 57.765 56.400 0.108 0.000 0.804 57 E CB -0.072 29.714 29.700 0.145 0.000 0.745 57 E HN 0.584 nan 8.360 nan 0.000 0.458 58 C N 0.973 120.355 119.300 0.137 0.000 2.493 58 C HA 0.251 4.713 4.460 0.003 0.000 0.326 58 C C 0.866 175.920 174.990 0.107 0.000 1.200 58 C CA -1.078 58.028 59.018 0.147 0.000 1.739 58 C CB 1.469 29.330 27.740 0.201 0.000 2.300 58 C HN 0.398 nan 8.230 nan 0.000 0.500 59 D N 0.477 120.940 120.400 0.105 0.000 2.162 59 D HA 0.018 4.660 4.640 0.003 0.000 0.203 59 D C 0.769 177.119 176.300 0.083 0.000 0.967 59 D CA 1.180 55.227 54.000 0.079 0.000 0.840 59 D CB 0.379 41.223 40.800 0.074 0.000 0.972 59 D HN 0.554 nan 8.370 nan 0.000 0.482 60 R N -1.061 119.515 120.500 0.127 0.000 2.764 60 R HA 0.614 4.956 4.340 0.003 0.000 0.270 60 R C -0.445 175.990 176.300 0.225 0.000 1.014 60 R CA -0.695 55.521 56.100 0.194 0.000 0.904 60 R CB 2.359 32.780 30.300 0.202 0.000 1.236 60 R HN 0.004 nan 8.270 nan 0.000 0.466 61 G N 0.827 109.781 108.800 0.256 0.000 2.619 61 G HA2 0.716 4.678 3.960 0.003 0.000 0.296 61 G HA3 0.716 4.678 3.960 0.003 0.000 0.296 61 G C -1.112 173.797 174.900 0.014 0.000 1.334 61 G CA -0.576 44.605 45.100 0.135 0.000 0.934 61 G HN 0.337 nan 8.290 nan 0.000 0.476 62 I N 0.796 121.344 120.570 -0.036 0.000 2.466 62 I HA 0.466 4.638 4.170 0.003 0.000 0.289 62 I C -0.295 175.764 176.117 -0.097 0.000 1.026 62 I CA -1.190 60.010 61.300 -0.168 0.000 1.078 62 I CB 2.233 40.135 38.000 -0.164 0.000 1.249 62 I HN 0.401 nan 8.210 nan 0.000 0.429 63 V N 4.560 124.394 119.914 -0.134 0.000 2.680 63 V HA 0.723 4.845 4.120 0.003 0.000 0.309 63 V C -0.665 175.367 176.094 -0.104 0.000 1.052 63 V CA -0.584 61.671 62.300 -0.075 0.000 0.908 63 V CB 2.015 33.810 31.823 -0.047 0.000 1.001 63 V HN 0.580 nan 8.190 nan 0.000 0.431 64 I N 4.519 125.042 120.570 -0.078 0.000 2.533 64 I HA 0.789 4.961 4.170 0.003 0.000 0.290 64 I C 0.121 176.181 176.117 -0.095 0.000 1.056 64 I CA -0.326 60.912 61.300 -0.103 0.000 1.057 64 I CB 1.998 39.934 38.000 -0.107 0.000 1.240 64 I HN 1.139 nan 8.210 nan 0.000 0.423 65 C N 1.592 120.818 119.300 -0.124 0.000 3.295 65 C HA 0.747 5.209 4.460 0.003 0.000 0.370 65 C C 1.757 176.654 174.990 -0.156 0.000 1.974 65 C CA 0.175 59.105 59.018 -0.146 0.000 1.282 65 C CB 0.824 28.461 27.740 -0.173 0.000 2.380 65 C HN 0.896 nan 8.230 nan 0.000 0.443 66 G N 0.398 109.096 108.800 -0.170 0.000 2.446 66 G HA2 -0.014 3.948 3.960 0.003 0.000 0.217 66 G HA3 -0.014 3.948 3.960 0.003 0.000 0.217 66 G C 1.302 176.128 174.900 -0.123 0.000 1.168 66 G CA 2.358 47.377 45.100 -0.134 0.000 0.771 66 G HN 1.371 nan 8.290 nan 0.000 0.551 67 T N -4.178 110.290 114.554 -0.144 0.000 2.985 67 T HA 0.426 4.778 4.350 0.003 0.000 0.254 67 T C 1.899 176.515 174.700 -0.140 0.000 1.021 67 T CA 0.852 62.875 62.100 -0.128 0.000 0.957 67 T CB 0.590 69.384 68.868 -0.123 0.000 1.047 67 T HN 1.428 nan 8.240 nan 0.000 0.511 68 G N 1.481 110.181 108.800 -0.167 0.000 2.205 68 G HA2 -0.291 3.671 3.960 0.003 0.000 0.261 68 G HA3 -0.291 3.671 3.960 0.003 0.000 0.261 68 G C 0.740 175.531 174.900 -0.181 0.000 0.980 68 G CA 0.497 45.497 45.100 -0.167 0.000 0.632 68 G HN 0.521 nan 8.290 nan 0.000 0.533 69 L N 0.486 121.588 121.223 -0.202 0.000 2.049 69 L HA 0.188 4.530 4.340 0.003 0.000 0.203 69 L C 3.149 179.870 176.870 -0.249 0.000 1.074 69 L CA 1.730 56.459 54.840 -0.186 0.000 0.749 69 L CB -0.842 41.123 42.059 -0.156 0.000 0.907 69 L HN 0.310 nan 8.230 nan 0.000 0.439 70 G N 0.140 108.651 108.800 -0.480 0.000 2.433 70 G HA2 -0.281 3.681 3.960 0.003 0.000 0.216 70 G HA3 -0.281 3.681 3.960 0.003 0.000 0.216 70 G C 1.628 176.299 174.900 -0.382 0.000 1.186 70 G CA 0.847 45.466 45.100 -0.802 0.000 0.779 70 G HN 0.311 nan 8.290 nan 0.000 0.543 71 I N 1.368 121.751 120.570 -0.311 0.000 2.394 71 I HA -0.176 3.996 4.170 0.003 0.000 0.251 71 I C 3.065 179.186 176.117 0.007 0.000 1.136 71 I CA 1.734 63.054 61.300 0.033 0.000 1.425 71 I CB 0.013 38.032 38.000 0.031 0.000 1.079 71 I HN 0.344 nan 8.210 nan 0.000 0.425 72 S N 0.561 116.223 115.700 -0.064 0.000 2.387 72 S HA -0.099 4.373 4.470 0.003 0.000 0.226 72 S C 1.975 176.559 174.600 -0.026 0.000 1.026 72 S CA 0.800 58.968 58.200 -0.053 0.000 0.972 72 S CB -0.708 62.442 63.200 -0.082 0.000 0.814 72 S HN 0.480 nan 8.310 nan 0.000 0.477 73 I N 2.377 122.933 120.570 -0.022 0.000 2.179 73 I HA -0.141 4.031 4.170 0.003 0.000 0.242 73 I C 3.124 179.259 176.117 0.030 0.000 1.088 73 I CA 1.158 62.459 61.300 0.002 0.000 1.357 73 I CB -0.717 37.288 38.000 0.008 0.000 1.051 73 I HN 0.435 nan 8.210 nan 0.000 0.409 74 A N 0.825 123.691 122.820 0.077 0.000 1.873 74 A HA -0.267 4.055 4.320 0.003 0.000 0.218 74 A C 2.549 180.149 177.584 0.026 0.000 1.193 74 A CA 2.264 54.345 52.037 0.073 0.000 0.629 74 A CB -1.110 17.970 19.000 0.134 0.000 0.826 74 A HN 0.450 nan 8.150 nan 0.000 0.447 75 A N 0.001 122.833 122.820 0.020 0.000 1.908 75 A HA -0.256 4.066 4.320 0.003 0.000 0.218 75 A C 1.851 179.430 177.584 -0.007 0.000 1.181 75 A CA 1.924 53.958 52.037 -0.005 0.000 0.627 75 A CB -0.958 18.034 19.000 -0.014 0.000 0.818 75 A HN 0.730 nan 8.150 nan 0.000 0.445 76 N N -0.606 118.092 118.700 -0.004 0.000 2.520 76 N HA -0.080 4.662 4.740 0.003 0.000 0.185 76 N C 1.231 176.739 175.510 -0.003 0.000 1.068 76 N CA 0.580 53.627 53.050 -0.004 0.000 0.911 76 N CB 0.052 38.535 38.487 -0.006 0.000 0.961 76 N HN 0.260 nan 8.380 nan 0.000 0.446 77 K N 0.417 120.815 120.400 -0.004 0.000 2.365 77 K HA 0.043 4.365 4.320 0.003 0.000 0.199 77 K C 0.060 176.658 176.600 -0.004 0.000 1.045 77 K CA 0.287 56.570 56.287 -0.007 0.000 0.962 77 K CB -0.067 32.428 32.500 -0.009 0.000 0.759 77 K HN 0.044 nan 8.250 nan 0.000 0.469 78 V N 5.065 124.975 119.914 -0.007 0.000 2.461 78 V HA 0.098 4.220 4.120 0.003 0.000 0.275 78 V C -2.112 173.982 176.094 -0.001 0.000 1.047 78 V CA -1.837 60.458 62.300 -0.008 0.000 0.955 78 V CB 0.955 32.767 31.823 -0.019 0.000 0.988 78 V HN 0.074 nan 8.190 nan 0.000 0.471 79 P HA 0.174 nan 4.420 nan 0.000 0.268 79 P C 0.857 178.159 177.300 0.003 0.000 1.204 79 P CA 1.009 64.114 63.100 0.009 0.000 0.768 79 P CB 0.979 32.687 31.700 0.014 0.000 0.842 80 G N 2.284 111.085 108.800 0.002 0.000 2.176 80 G HA2 -0.184 3.778 3.960 0.003 0.000 0.253 80 G HA3 -0.184 3.778 3.960 0.003 0.000 0.253 80 G C 0.026 174.922 174.900 -0.008 0.000 0.979 80 G CA -0.371 44.727 45.100 -0.005 0.000 0.641 80 G HN 0.480 nan 8.290 nan 0.000 0.530 81 I N 0.569 121.137 120.570 -0.003 0.000 2.412 81 I HA 0.541 4.713 4.170 0.003 0.000 0.296 81 I C 0.551 176.670 176.117 0.003 0.000 0.987 81 I CA -0.765 60.535 61.300 -0.000 0.000 1.180 81 I CB 1.543 39.540 38.000 -0.004 0.000 1.340 81 I HN 0.085 nan 8.210 nan 0.000 0.455 82 R N 4.380 124.886 120.500 0.011 0.000 2.487 82 R HA 0.605 4.947 4.340 0.003 0.000 0.288 82 R C -0.699 175.622 176.300 0.037 0.000 1.394 82 R CA -0.466 55.644 56.100 0.016 0.000 1.155 82 R CB 1.794 32.095 30.300 0.002 0.000 1.156 82 R HN 0.726 nan 8.270 nan 0.000 0.553 83 A N 1.741 124.570 122.820 0.014 0.000 2.274 83 A HA 0.750 5.072 4.320 0.003 0.000 0.309 83 A C -0.296 177.274 177.584 -0.023 0.000 1.226 83 A CA -0.511 51.521 52.037 -0.008 0.000 0.853 83 A CB 1.097 20.078 19.000 -0.032 0.000 1.146 83 A HN 0.659 nan 8.150 nan 0.000 0.518 84 A N 2.869 125.661 122.820 -0.047 0.000 2.267 84 A HA 0.573 4.895 4.320 0.003 0.000 0.315 84 A C -0.360 177.150 177.584 -0.123 0.000 1.297 84 A CA -0.429 51.577 52.037 -0.052 0.000 0.865 84 A CB 0.460 19.468 19.000 0.013 0.000 1.165 84 A HN 0.960 nan 8.150 nan 0.000 0.513 85 V N 2.343 122.197 119.914 -0.099 0.000 2.415 85 V HA 0.164 4.286 4.120 0.003 0.000 0.267 85 V C 0.020 176.054 176.094 -0.100 0.000 1.042 85 V CA -0.211 62.020 62.300 -0.116 0.000 1.000 85 V CB -0.279 31.486 31.823 -0.096 0.000 1.015 85 V HN 0.896 nan 8.190 nan 0.000 0.478 86 C N 4.001 123.225 119.300 -0.127 0.000 2.379 86 C HA 0.562 5.024 4.460 0.003 0.000 0.323 86 C C 1.374 176.312 174.990 -0.086 0.000 1.262 86 C CA -0.217 58.744 59.018 -0.095 0.000 1.581 86 C CB 1.369 29.043 27.740 -0.110 0.000 2.221 86 C HN 0.944 nan 8.230 nan 0.000 0.497 87 T N -1.359 113.165 114.554 -0.050 0.000 3.044 87 T HA 0.217 4.569 4.350 0.003 0.000 0.260 87 T C -0.041 174.644 174.700 -0.024 0.000 1.019 87 T CA -0.152 61.922 62.100 -0.045 0.000 0.921 87 T CB -0.425 68.422 68.868 -0.036 0.000 1.053 87 T HN 0.843 nan 8.240 nan 0.000 0.533 88 N N -1.011 117.686 118.700 -0.004 0.000 2.825 88 N HA 0.427 5.169 4.740 0.003 0.000 0.253 88 N C 0.242 175.773 175.510 0.035 0.000 1.426 88 N CA -0.770 52.292 53.050 0.020 0.000 0.851 88 N CB 0.938 39.456 38.487 0.052 0.000 1.470 88 N HN -0.190 nan 8.380 nan 0.000 0.517 89 S N -1.049 114.681 115.700 0.050 0.000 2.406 89 S HA -0.126 4.346 4.470 0.003 0.000 0.228 89 S C 1.157 175.800 174.600 0.072 0.000 1.020 89 S CA 0.571 58.805 58.200 0.056 0.000 0.965 89 S CB -0.724 62.511 63.200 0.057 0.000 0.798 89 S HN 0.553 nan 8.310 nan 0.000 0.488 90 Y N 2.449 122.747 120.300 -0.003 0.000 2.081 90 Y HA -0.225 4.327 4.550 0.004 0.000 0.280 90 Y C 2.132 178.022 175.900 -0.016 0.000 1.163 90 Y CA 1.658 59.750 58.100 -0.013 0.000 1.135 90 Y CB -0.487 37.963 38.460 -0.017 0.000 0.970 90 Y HN 0.168 nan 8.280 nan 0.000 0.498 91 M N -0.269 119.272 119.600 -0.098 0.000 2.080 91 M HA -0.253 4.229 4.480 0.003 0.000 0.260 91 M C 2.498 178.723 176.300 -0.126 0.000 1.068 91 M CA 1.839 57.042 55.300 -0.162 0.000 1.109 91 M CB -0.653 31.932 32.600 -0.025 0.000 1.342 91 M HN 0.457 nan 8.290 nan 0.000 0.405 92 A N 0.278 123.081 122.820 -0.029 0.000 1.883 92 A HA -0.232 4.090 4.320 0.003 0.000 0.217 92 A C 2.151 179.793 177.584 0.098 0.000 1.186 92 A CA 2.112 54.215 52.037 0.110 0.000 0.624 92 A CB -0.816 18.266 19.000 0.137 0.000 0.822 92 A HN 0.484 nan 8.150 nan 0.000 0.444 93 R N -1.270 119.204 120.500 -0.044 0.000 2.073 93 R HA -0.131 4.211 4.340 0.003 0.000 0.234 93 R C 2.080 178.253 176.300 -0.213 0.000 1.134 93 R CA 1.894 57.929 56.100 -0.108 0.000 0.952 93 R CB -0.273 29.962 30.300 -0.107 0.000 0.850 93 R HN 0.422 nan 8.270 nan 0.000 0.433 94 M N 0.646 120.012 119.600 -0.391 0.000 2.213 94 M HA -0.111 4.371 4.480 0.003 0.000 0.263 94 M C 2.411 178.570 176.300 -0.235 0.000 1.062 94 M CA 1.779 56.785 55.300 -0.490 0.000 1.105 94 M CB -1.027 31.167 32.600 -0.676 0.000 1.385 94 M HN 0.265 nan 8.290 nan 0.000 0.417 95 S N 0.261 115.905 115.700 -0.094 0.000 2.399 95 S HA -0.114 4.358 4.470 0.003 0.000 0.231 95 S C 2.065 176.701 174.600 0.060 0.000 1.022 95 S CA 0.769 58.994 58.200 0.042 0.000 0.983 95 S CB -0.174 63.124 63.200 0.163 0.000 0.803 95 S HN 0.360 nan 8.310 nan 0.000 0.480 96 R N 1.290 121.790 120.500 0.001 0.000 2.057 96 R HA 0.194 4.536 4.340 0.003 0.000 0.224 96 R C 2.486 178.833 176.300 0.078 0.000 1.136 96 R CA 1.403 57.467 56.100 -0.059 0.000 0.968 96 R CB -0.986 29.184 30.300 -0.216 0.000 0.863 96 R HN 0.644 nan 8.270 nan 0.000 0.433 97 E N -0.155 120.051 120.200 0.010 0.000 2.097 97 E HA -0.197 4.155 4.350 0.003 0.000 0.196 97 E C 1.826 178.509 176.600 0.138 0.000 1.000 97 E CA 1.407 57.831 56.400 0.039 0.000 0.804 97 E CB -0.075 29.564 29.700 -0.102 0.000 0.740 97 E HN 0.614 nan 8.360 nan 0.000 0.454 98 H N -1.237 117.759 119.070 -0.122 0.000 2.481 98 H HA 0.178 4.736 4.556 0.003 0.000 0.291 98 H C 1.408 176.830 175.328 0.156 0.000 1.009 98 H CA 0.029 55.945 56.048 -0.220 0.000 1.282 98 H CB 0.510 30.127 29.762 -0.242 0.000 1.457 98 H HN 0.026 nan 8.280 nan 0.000 0.525 99 N N 1.068 119.897 118.700 0.214 0.000 2.280 99 N HA -0.061 4.681 4.740 0.003 0.000 0.192 99 N C -0.154 175.320 175.510 -0.061 0.000 1.109 99 N CA 0.371 53.486 53.050 0.108 0.000 0.855 99 N CB 0.416 38.950 38.487 0.079 0.000 0.974 99 N HN 0.256 nan 8.380 nan 0.000 0.482 100 D N 1.195 121.498 120.400 -0.162 0.000 2.692 100 D HA -0.200 4.442 4.640 0.003 0.000 0.233 100 D C -0.273 175.904 176.300 -0.205 0.000 1.172 100 D CA 0.361 54.084 54.000 -0.461 0.000 0.636 100 D CB -1.066 38.973 40.800 -1.268 0.000 1.028 100 D HN 0.390 nan 8.370 nan 0.000 0.419 101 A N 1.378 124.183 122.820 -0.026 0.000 2.520 101 A HA 0.268 4.590 4.320 0.003 0.000 0.245 101 A C 1.343 179.028 177.584 0.168 0.000 1.072 101 A CA 0.370 52.480 52.037 0.123 0.000 0.761 101 A CB 0.235 19.423 19.000 0.314 0.000 1.004 101 A HN 0.526 nan 8.150 nan 0.000 0.499 102 N N 1.383 120.184 118.700 0.169 0.000 2.205 102 N HA 0.195 4.937 4.740 0.003 0.000 0.201 102 N C -0.410 175.316 175.510 0.361 0.000 1.128 102 N CA 0.161 53.330 53.050 0.198 0.000 0.867 102 N CB 0.158 38.681 38.487 0.060 0.000 0.996 102 N HN 0.503 nan 8.380 nan 0.000 0.503 103 I N 0.840 121.604 120.570 0.324 0.000 2.533 103 I HA 0.276 4.449 4.170 0.003 0.000 0.290 103 I C -1.356 174.652 176.117 -0.181 0.000 1.056 103 I CA -1.259 60.104 61.300 0.105 0.000 1.057 103 I CB 2.553 40.557 38.000 0.006 0.000 1.240 103 I HN -0.070 nan 8.210 nan 0.000 0.423 104 L N 6.845 127.583 121.223 -0.808 0.000 2.289 104 L HA 0.805 5.147 4.340 0.003 0.000 0.285 104 L C -0.264 176.285 176.870 -0.534 0.000 1.049 104 L CA 0.085 54.294 54.840 -1.051 0.000 0.804 104 L CB 1.243 42.162 42.059 -1.899 0.000 1.195 104 L HN 0.666 nan 8.230 nan 0.000 0.428 105 A N 6.412 129.010 122.820 -0.371 0.000 2.330 105 A HA 0.828 5.150 4.320 0.003 0.000 0.327 105 A C -1.173 176.274 177.584 -0.228 0.000 1.155 105 A CA -0.567 51.323 52.037 -0.245 0.000 0.803 105 A CB 0.767 19.665 19.000 -0.171 0.000 1.208 105 A HN 0.748 nan 8.150 nan 0.000 0.477 106 L N 1.297 122.402 121.223 -0.196 0.000 2.371 106 L HA 0.749 5.091 4.340 0.003 0.000 0.262 106 L C 0.399 177.182 176.870 -0.145 0.000 1.006 106 L CA -0.861 53.875 54.840 -0.173 0.000 0.818 106 L CB 2.684 44.635 42.059 -0.181 0.000 1.354 106 L HN 0.812 nan 8.230 nan 0.000 0.415 107 G N -0.185 108.538 108.800 -0.128 0.000 2.588 107 G HA2 0.262 4.224 3.960 0.003 0.000 0.312 107 G HA3 0.262 4.224 3.960 0.003 0.000 0.312 107 G C 0.304 175.142 174.900 -0.104 0.000 1.257 107 G CA -0.238 44.792 45.100 -0.117 0.000 0.994 107 G HN 0.845 nan 8.290 nan 0.000 0.498 108 E N 2.418 122.556 120.200 -0.103 0.000 2.209 108 E HA -0.152 4.200 4.350 0.003 0.000 0.196 108 E C 1.925 178.481 176.600 -0.073 0.000 0.993 108 E CA 0.842 57.189 56.400 -0.089 0.000 0.819 108 E CB 0.119 29.767 29.700 -0.086 0.000 0.745 108 E HN 0.558 nan 8.360 nan 0.000 0.477 109 R N -0.571 119.887 120.500 -0.071 0.000 2.310 109 R HA 0.062 4.404 4.340 0.003 0.000 0.202 109 R C 1.567 177.835 176.300 -0.053 0.000 0.933 109 R CA 0.152 56.218 56.100 -0.056 0.000 1.054 109 R CB 0.653 30.921 30.300 -0.053 0.000 0.985 109 R HN 0.094 nan 8.270 nan 0.000 0.489 110 V N -0.166 119.711 119.914 -0.062 0.000 2.911 110 V HA 0.062 4.184 4.120 0.003 0.000 0.237 110 V C 0.634 176.695 176.094 -0.055 0.000 1.156 110 V CA 0.212 62.478 62.300 -0.057 0.000 1.180 110 V CB 0.930 32.715 31.823 -0.063 0.000 0.932 110 V HN 0.044 nan 8.190 nan 0.000 0.483 111 V N -0.120 119.755 119.914 -0.066 0.000 2.472 111 V HA 0.913 5.035 4.120 0.003 0.000 0.290 111 V C 0.451 176.504 176.094 -0.067 0.000 1.037 111 V CA -0.379 61.882 62.300 -0.066 0.000 0.908 111 V CB 0.604 32.380 31.823 -0.079 0.000 0.985 111 V HN 0.230 nan 8.190 nan 0.000 0.454 112 G N 2.146 110.911 108.800 -0.058 0.000 2.634 112 G HA2 0.356 4.319 3.960 0.003 0.000 0.255 112 G HA3 0.356 4.319 3.960 0.003 0.000 0.255 112 G C 0.400 175.257 174.900 -0.071 0.000 1.205 112 G CA -0.116 44.950 45.100 -0.057 0.000 0.884 112 G HN 1.022 nan 8.290 nan 0.000 0.549 113 L N -0.022 121.159 121.223 -0.069 0.000 1.970 113 L HA -0.072 4.270 4.340 0.003 0.000 0.212 113 L C 2.264 179.073 176.870 -0.102 0.000 1.071 113 L CA 2.629 57.417 54.840 -0.087 0.000 0.751 113 L CB -0.797 41.220 42.059 -0.071 0.000 0.889 113 L HN 0.588 nan 8.230 nan 0.000 0.432 114 D N -0.646 119.709 120.400 -0.076 0.000 2.144 114 D HA -0.193 4.449 4.640 0.003 0.000 0.199 114 D C 2.076 178.325 176.300 -0.085 0.000 0.984 114 D CA 1.394 55.349 54.000 -0.075 0.000 0.834 114 D CB -0.313 40.462 40.800 -0.041 0.000 0.955 114 D HN 0.328 nan 8.370 nan 0.000 0.465 115 L N 0.834 122.014 121.223 -0.073 0.000 2.017 115 L HA -0.063 4.279 4.340 0.003 0.000 0.208 115 L C 2.051 178.861 176.870 -0.100 0.000 1.073 115 L CA 1.713 56.512 54.840 -0.070 0.000 0.745 115 L CB -0.907 41.119 42.059 -0.054 0.000 0.894 115 L HN 0.030 nan 8.230 nan 0.000 0.432 116 A N -0.468 122.278 122.820 -0.124 0.000 1.908 116 A HA -0.177 4.146 4.320 0.003 0.000 0.218 116 A C 2.257 179.705 177.584 -0.228 0.000 1.181 116 A CA 2.027 53.968 52.037 -0.159 0.000 0.627 116 A CB -0.927 17.977 19.000 -0.160 0.000 0.818 116 A HN 0.530 nan 8.150 nan 0.000 0.445 117 L N -0.935 120.112 121.223 -0.292 0.000 2.093 117 L HA -0.183 4.159 4.340 0.003 0.000 0.208 117 L C 2.177 178.845 176.870 -0.337 0.000 1.085 117 L CA 1.514 56.043 54.840 -0.517 0.000 0.755 117 L CB -0.676 41.035 42.059 -0.579 0.000 0.904 117 L HN 0.290 nan 8.230 nan 0.000 0.435 118 D N 0.403 120.705 120.400 -0.164 0.000 2.117 118 D HA -0.142 4.500 4.640 0.003 0.000 0.197 118 D C 2.237 178.517 176.300 -0.033 0.000 0.987 118 D CA 1.119 55.082 54.000 -0.061 0.000 0.829 118 D CB 0.011 40.792 40.800 -0.032 0.000 0.961 118 D HN 0.207 nan 8.370 nan 0.000 0.460 119 I N -0.302 120.232 120.570 -0.061 0.000 2.179 119 I HA -0.244 3.928 4.170 0.003 0.000 0.242 119 I C 2.322 178.443 176.117 0.007 0.000 1.088 119 I CA 0.570 61.851 61.300 -0.032 0.000 1.357 119 I CB -0.213 37.739 38.000 -0.079 0.000 1.051 119 I HN -0.063 nan 8.210 nan 0.000 0.409 120 V N 0.972 120.846 119.914 -0.067 0.000 2.287 120 V HA -0.369 3.753 4.120 0.003 0.000 0.248 120 V C 2.237 178.426 176.094 0.158 0.000 1.053 120 V CA 2.489 64.792 62.300 0.006 0.000 1.027 120 V CB -0.730 31.008 31.823 -0.142 0.000 0.646 120 V HN 0.513 nan 8.190 nan 0.000 0.447 121 D N -0.216 120.256 120.400 0.120 0.000 2.106 121 D HA -0.209 4.433 4.640 0.003 0.000 0.191 121 D C 2.131 178.538 176.300 0.177 0.000 0.997 121 D CA 2.222 56.359 54.000 0.229 0.000 0.834 121 D CB -0.171 40.763 40.800 0.224 0.000 0.956 121 D HN 0.416 nan 8.370 nan 0.000 0.448 122 T N -1.008 113.629 114.554 0.138 0.000 2.746 122 T HA -0.154 4.198 4.350 0.003 0.000 0.267 122 T C 1.316 176.105 174.700 0.150 0.000 1.039 122 T CA 1.267 63.439 62.100 0.119 0.000 1.142 122 T CB -0.582 68.341 68.868 0.093 0.000 0.866 122 T HN 0.384 nan 8.240 nan 0.000 0.444 123 W N 1.592 122.885 121.300 -0.011 0.000 2.381 123 W HA 0.051 4.713 4.660 0.003 0.000 0.301 123 W C 1.713 178.233 176.519 0.002 0.000 1.205 123 W CA 0.703 58.036 57.345 -0.021 0.000 1.285 123 W CB -0.487 28.949 29.460 -0.040 0.000 1.133 123 W HN 0.160 nan 8.180 nan 0.000 0.521 124 L N 0.329 121.641 121.223 0.147 0.000 2.201 124 L HA -0.160 4.182 4.340 0.003 0.000 0.212 124 L C 2.183 179.041 176.870 -0.021 0.000 1.105 124 L CA 1.377 56.224 54.840 0.011 0.000 0.775 124 L CB -0.605 41.536 42.059 0.136 0.000 0.913 124 L HN -0.083 nan 8.230 nan 0.000 0.440 125 K N -0.164 120.247 120.400 0.018 0.000 2.323 125 K HA 0.181 4.503 4.320 0.003 0.000 0.197 125 K C 0.916 177.498 176.600 -0.031 0.000 1.043 125 K CA 0.126 56.423 56.287 0.017 0.000 0.997 125 K CB 0.236 32.768 32.500 0.053 0.000 0.807 125 K HN 0.172 nan 8.250 nan 0.000 0.497 126 A N 1.990 124.766 122.820 -0.074 0.000 2.386 126 A HA 0.114 4.436 4.320 0.003 0.000 0.248 126 A C -0.541 176.986 177.584 -0.095 0.000 1.082 126 A CA 0.067 52.055 52.037 -0.081 0.000 0.789 126 A CB 0.242 19.186 19.000 -0.094 0.000 1.025 126 A HN 0.156 nan 8.150 nan 0.000 0.490 127 E N 0.307 120.481 120.200 -0.044 0.000 2.222 127 E HA 0.344 4.696 4.350 0.003 0.000 0.267 127 E C -1.258 175.380 176.600 0.064 0.000 0.884 127 E CA -0.680 55.718 56.400 -0.003 0.000 0.764 127 E CB 1.864 31.565 29.700 0.001 0.000 1.169 127 E HN 0.536 nan 8.360 nan 0.000 0.413 128 F N 2.668 122.576 119.950 -0.070 0.000 2.607 128 F HA -0.057 4.472 4.527 0.004 0.000 0.374 128 F C 1.053 176.854 175.800 0.003 0.000 1.104 128 F CA 0.452 58.430 58.000 -0.037 0.000 1.296 128 F CB 0.656 39.640 39.000 -0.026 0.000 1.085 128 F HN 0.415 nan 8.300 nan 0.000 0.584 129 Q N 4.708 124.203 119.800 -0.509 0.000 2.319 129 Q HA 0.214 4.556 4.340 0.003 0.000 0.202 129 Q C 1.459 177.147 176.000 -0.520 0.000 0.896 129 Q CA 0.511 56.090 55.803 -0.372 0.000 0.942 129 Q CB -0.133 28.538 28.738 -0.112 0.000 1.083 129 Q HN 1.051 nan 8.270 nan 0.000 0.510 130 G N 0.812 108.853 108.800 -1.265 0.000 2.581 130 G HA2 -0.247 3.715 3.960 0.003 0.000 0.291 130 G HA3 -0.247 3.715 3.960 0.003 0.000 0.291 130 G C 0.646 175.356 174.900 -0.317 0.000 1.277 130 G CA 0.530 45.172 45.100 -0.764 0.000 0.959 130 G HN 0.784 nan 8.290 nan 0.000 0.554 131 G N -0.539 108.152 108.800 -0.182 0.000 2.574 131 G HA2 -0.183 3.779 3.960 0.003 0.000 0.286 131 G HA3 -0.183 3.779 3.960 0.003 0.000 0.286 131 G C 1.332 176.123 174.900 -0.182 0.000 1.212 131 G CA 2.628 47.631 45.100 -0.163 0.000 0.979 131 G HN 2.207 nan 8.290 nan 0.000 0.557 132 R N 0.012 120.332 120.500 -0.301 0.000 2.200 132 R HA -0.087 4.255 4.340 0.003 0.000 0.234 132 R C 2.001 178.148 176.300 -0.256 0.000 1.127 132 R CA 2.197 58.125 56.100 -0.287 0.000 0.989 132 R CB -0.656 29.441 30.300 -0.339 0.000 0.869 132 R HN 0.757 nan 8.270 nan 0.000 0.459 133 H N 1.068 120.098 119.070 -0.068 0.000 2.423 133 H HA 0.092 4.650 4.556 0.003 0.000 0.297 133 H C 2.255 177.733 175.328 0.250 0.000 1.075 133 H CA 1.433 57.508 56.048 0.044 0.000 1.342 133 H CB -0.168 29.594 29.762 -0.001 0.000 1.395 133 H HN 0.444 nan 8.280 nan 0.000 0.530 134 A N 0.835 123.845 122.820 0.316 0.000 1.898 134 A HA -0.135 4.187 4.320 0.003 0.000 0.216 134 A C 2.590 180.274 177.584 0.167 0.000 1.181 134 A CA 1.869 54.115 52.037 0.350 0.000 0.620 134 A CB -0.850 18.302 19.000 0.254 0.000 0.819 134 A HN 0.367 nan 8.150 nan 0.000 0.442 135 T N -0.108 114.495 114.554 0.082 0.000 2.684 135 T HA -0.174 4.178 4.350 0.003 0.000 0.267 135 T C 2.067 176.800 174.700 0.056 0.000 1.036 135 T CA 1.801 63.926 62.100 0.043 0.000 1.148 135 T CB -0.239 68.628 68.868 -0.002 0.000 0.863 135 T HN 0.535 nan 8.240 nan 0.000 0.436 136 R N 0.247 120.790 120.500 0.073 0.000 2.092 136 R HA 0.019 4.361 4.340 0.003 0.000 0.231 136 R C 2.532 178.886 176.300 0.089 0.000 1.119 136 R CA 0.758 56.905 56.100 0.078 0.000 0.970 136 R CB -0.597 29.759 30.300 0.094 0.000 0.864 136 R HN 0.219 nan 8.270 nan 0.000 0.440 137 V N 0.405 120.389 119.914 0.118 0.000 2.407 137 V HA -0.184 3.938 4.120 0.003 0.000 0.248 137 V C 2.346 178.470 176.094 0.050 0.000 1.055 137 V CA 2.110 64.454 62.300 0.074 0.000 1.049 137 V CB -0.900 30.953 31.823 0.049 0.000 0.662 137 V HN 0.557 nan 8.190 nan 0.000 0.455 138 G N -0.216 108.619 108.800 0.059 0.000 2.418 138 G HA2 -0.251 3.711 3.960 0.003 0.000 0.217 138 G HA3 -0.251 3.711 3.960 0.003 0.000 0.217 138 G C 1.647 176.568 174.900 0.035 0.000 1.158 138 G CA 0.806 45.931 45.100 0.041 0.000 0.771 138 G HN 0.476 nan 8.290 nan 0.000 0.545 139 K N -0.072 120.351 120.400 0.039 0.000 2.147 139 K HA 0.020 4.342 4.320 0.003 0.000 0.205 139 K C 2.413 179.037 176.600 0.040 0.000 1.049 139 K CA 0.816 57.124 56.287 0.036 0.000 0.936 139 K CB -0.233 32.289 32.500 0.036 0.000 0.722 139 K HN 0.361 nan 8.250 nan 0.000 0.446 140 I N 0.644 121.239 120.570 0.043 0.000 2.163 140 I HA -0.223 3.949 4.170 0.003 0.000 0.243 140 I C 2.521 178.661 176.117 0.039 0.000 1.085 140 I CA 1.451 62.776 61.300 0.042 0.000 1.347 140 I CB -0.778 37.244 38.000 0.035 0.000 1.044 140 I HN 0.283 nan 8.210 nan 0.000 0.408 141 G N 0.343 109.161 108.800 0.031 0.000 2.442 141 G HA2 -0.239 3.723 3.960 0.003 0.000 0.219 141 G HA3 -0.239 3.723 3.960 0.003 0.000 0.219 141 G C 1.523 176.440 174.900 0.028 0.000 1.141 141 G CA 0.661 45.777 45.100 0.026 0.000 0.763 141 G HN 0.440 nan 8.290 nan 0.000 0.554 142 E N -0.060 120.156 120.200 0.027 0.000 2.106 142 E HA -0.055 4.297 4.350 0.003 0.000 0.192 142 E C 2.507 179.124 176.600 0.029 0.000 0.984 142 E CA 0.532 56.943 56.400 0.019 0.000 0.806 142 E CB -0.128 29.582 29.700 0.016 0.000 0.750 142 E HN 0.523 nan 8.360 nan 0.000 0.458 143 I N 1.277 121.882 120.570 0.060 0.000 2.179 143 I HA -0.265 3.907 4.170 0.003 0.000 0.242 143 I C 2.200 178.407 176.117 0.151 0.000 1.088 143 I CA 1.243 62.615 61.300 0.120 0.000 1.357 143 I CB -0.300 37.783 38.000 0.138 0.000 1.051 143 I HN 0.072 nan 8.210 nan 0.000 0.409 144 E N 0.926 121.186 120.200 0.101 0.000 2.058 144 E HA -0.231 4.121 4.350 0.003 0.000 0.194 144 E C 2.156 178.796 176.600 0.067 0.000 0.997 144 E CA 1.083 57.537 56.400 0.091 0.000 0.801 144 E CB -0.038 29.694 29.700 0.053 0.000 0.746 144 E HN 0.334 nan 8.360 nan 0.000 0.450 145 K N 0.961 121.379 120.400 0.029 0.000 2.097 145 K HA -0.150 4.172 4.320 0.003 0.000 0.206 145 K C 2.024 178.598 176.600 -0.044 0.000 1.049 145 K CA 0.858 57.144 56.287 -0.002 0.000 0.933 145 K CB -0.219 32.276 32.500 -0.009 0.000 0.717 145 K HN 0.054 nan 8.250 nan 0.000 0.442 146 K N 0.044 120.391 120.400 -0.089 0.000 2.063 146 K HA -0.157 4.165 4.320 0.003 0.000 0.208 146 K C 1.356 177.722 176.600 -0.390 0.000 1.048 146 K CA 1.493 57.616 56.287 -0.274 0.000 0.928 146 K CB -0.049 32.216 32.500 -0.392 0.000 0.713 146 K HN 0.128 nan 8.250 nan 0.000 0.442 147 Y N 0.306 120.607 120.300 0.002 0.000 2.457 147 Y HA 0.195 4.747 4.550 0.003 0.000 0.263 147 Y C 1.140 177.040 175.900 -0.000 0.000 1.164 147 Y CA -0.562 57.538 58.100 0.001 0.000 1.274 147 Y CB 0.721 39.181 38.460 0.001 0.000 1.097 147 Y HN -0.013 nan 8.280 nan 0.000 0.523 148 S N 0.000 115.746 115.700 0.077 0.000 2.498 148 S HA 0.000 4.472 4.470 0.003 0.000 0.327 148 S CA 0.000 58.231 58.200 0.052 0.000 1.107 148 S CB 0.000 63.216 63.200 0.027 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517