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 1u61_1_A DATA FIRST_RESID 2 DATA SEQUENCE IDAKQLNSLA LAYXGDAVYE QYIRYHLLQK GKVRPNQLHR LGTSFVSAKA DATA SEQUENCE QAKVVYHLLE TAFLTEEEEA VLRRGRNANS GTVPKNTDVQ TYRHSTAFEA DATA SEQUENCE LIGYHHLLNN RERLDEIVYK AIAVLEE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.102 176.117 -0.026 0.000 1.063 2 I CA 0.000 61.292 61.300 -0.012 0.000 1.566 2 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 3 D N 5.095 125.485 120.400 -0.015 0.000 2.485 3 D HA 0.515 5.154 4.640 -0.001 0.000 0.221 3 D C 0.870 177.163 176.300 -0.012 0.000 1.112 3 D CA -0.109 53.879 54.000 -0.020 0.000 0.911 3 D CB 1.699 42.495 40.800 -0.007 0.000 1.019 3 D HN 0.632 nan 8.370 nan 0.000 0.516 4 A N 4.346 127.137 122.820 -0.048 0.000 1.972 4 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 4 A C 1.922 179.550 177.584 0.073 0.000 1.169 4 A CA 1.130 53.144 52.037 -0.039 0.000 0.635 4 A CB -0.178 18.687 19.000 -0.224 0.000 0.810 4 A HN 0.530 nan 8.150 nan 0.000 0.446 5 K N -0.684 119.753 120.400 0.062 0.000 2.362 5 K HA -0.072 4.248 4.320 -0.001 0.000 0.200 5 K C 1.745 178.405 176.600 0.100 0.000 1.046 5 K CA 1.112 57.499 56.287 0.167 0.000 0.952 5 K CB -0.021 32.544 32.500 0.107 0.000 0.753 5 K HN 0.564 nan 8.250 nan 0.000 0.466 6 Q N 0.139 119.974 119.800 0.058 0.000 2.378 6 Q HA 0.082 4.422 4.340 -0.001 0.000 0.216 6 Q C 0.123 176.144 176.000 0.035 0.000 0.892 6 Q CA -0.191 55.634 55.803 0.037 0.000 0.931 6 Q CB 0.362 29.113 28.738 0.021 0.000 1.086 6 Q HN 0.122 nan 8.270 nan 0.000 0.528 7 L N 3.811 125.062 121.223 0.046 0.000 2.490 7 L HA 0.010 4.349 4.340 -0.001 0.000 0.274 7 L C 0.480 177.373 176.870 0.038 0.000 1.201 7 L CA 0.067 54.932 54.840 0.042 0.000 0.869 7 L CB 0.316 42.407 42.059 0.053 0.000 1.123 7 L HN 0.210 nan 8.230 nan 0.000 0.484 8 N N 2.422 121.137 118.700 0.024 0.000 2.374 8 N HA -0.085 4.654 4.740 -0.001 0.000 0.241 8 N C 0.487 176.007 175.510 0.018 0.000 1.262 8 N CA 0.326 53.384 53.050 0.014 0.000 0.880 8 N CB 0.649 39.139 38.487 0.006 0.000 1.105 8 N HN 0.694 nan 8.380 nan 0.000 0.438 9 S N 0.643 116.343 115.700 0.001 0.000 2.399 9 S HA -0.148 4.322 4.470 -0.001 0.000 0.231 9 S C 1.688 176.290 174.600 0.004 0.000 1.022 9 S CA 0.545 58.740 58.200 -0.009 0.000 0.983 9 S CB -0.332 62.847 63.200 -0.034 0.000 0.803 9 S HN 0.585 nan 8.310 nan 0.000 0.480 10 L N 1.891 123.120 121.223 0.009 0.000 2.056 10 L HA 0.052 4.392 4.340 -0.001 0.000 0.207 10 L C 2.314 179.223 176.870 0.065 0.000 1.078 10 L CA 1.889 56.744 54.840 0.025 0.000 0.749 10 L CB -1.136 40.930 42.059 0.012 0.000 0.901 10 L HN 0.229 nan 8.230 nan 0.000 0.433 11 A N -0.541 122.312 122.820 0.055 0.000 1.902 11 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 11 A C 2.277 179.944 177.584 0.138 0.000 1.181 11 A CA 1.914 54.012 52.037 0.101 0.000 0.623 11 A CB -0.883 18.156 19.000 0.064 0.000 0.818 11 A HN 0.498 nan 8.150 nan 0.000 0.443 12 L N -0.826 120.450 121.223 0.089 0.000 2.042 12 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 12 L C 3.101 180.010 176.870 0.065 0.000 1.076 12 L CA 1.191 56.080 54.840 0.082 0.000 0.749 12 L CB -0.511 41.588 42.059 0.067 0.000 0.893 12 L HN 0.451 nan 8.230 nan 0.000 0.432 13 A N -1.034 121.820 122.820 0.056 0.000 1.898 13 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 13 A C 1.287 178.928 177.584 0.096 0.000 1.181 13 A CA 0.532 52.592 52.037 0.038 0.000 0.620 13 A CB -0.646 18.362 19.000 0.014 0.000 0.819 13 A HN 0.313 nan 8.150 nan 0.000 0.442 17 D N 2.037 122.434 120.400 -0.005 0.000 2.106 17 D HA -0.058 4.582 4.640 -0.001 0.000 0.191 17 D C 2.561 178.885 176.300 0.040 0.000 0.997 17 D CA 2.418 56.452 54.000 0.056 0.000 0.834 17 D CB -0.354 40.471 40.800 0.042 0.000 0.956 17 D HN 0.417 nan 8.370 nan 0.000 0.448 18 A N -0.189 122.587 122.820 -0.072 0.000 1.930 18 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 18 A C 2.661 180.207 177.584 -0.063 0.000 1.175 18 A CA 1.487 53.470 52.037 -0.090 0.000 0.627 18 A CB -0.701 18.191 19.000 -0.180 0.000 0.815 18 A HN 0.216 nan 8.150 nan 0.000 0.443 19 V N -1.303 118.557 119.914 -0.090 0.000 2.295 19 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 19 V C 2.378 178.581 176.094 0.181 0.000 1.049 19 V CA 2.202 64.461 62.300 -0.068 0.000 1.024 19 V CB -0.977 30.740 31.823 -0.176 0.000 0.648 19 V HN 0.714 nan 8.190 nan 0.000 0.447 20 Y N 1.275 121.606 120.300 0.052 0.000 2.200 20 Y HA -0.214 4.335 4.550 -0.001 0.000 0.290 20 Y C 2.513 178.504 175.900 0.152 0.000 1.137 20 Y CA 2.032 60.205 58.100 0.121 0.000 1.163 20 Y CB -0.340 38.179 38.460 0.098 0.000 0.988 20 Y HN 0.357 nan 8.280 nan 0.000 0.518 21 E N 0.353 120.582 120.200 0.049 0.000 2.085 21 E HA -0.298 4.052 4.350 -0.001 0.000 0.194 21 E C 2.365 178.941 176.600 -0.041 0.000 0.994 21 E CA 1.962 58.336 56.400 -0.043 0.000 0.801 21 E CB -0.405 29.303 29.700 0.013 0.000 0.743 21 E HN 0.676 nan 8.360 nan 0.000 0.453 22 Q N -1.253 118.543 119.800 -0.007 0.000 2.050 22 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 22 Q C 1.920 177.917 176.000 -0.005 0.000 0.980 22 Q CA 1.666 57.451 55.803 -0.030 0.000 0.840 22 Q CB -0.301 28.382 28.738 -0.092 0.000 0.898 22 Q HN 0.448 nan 8.270 nan 0.000 0.424 23 Y N 0.198 120.471 120.300 -0.045 0.000 2.128 23 Y HA -0.281 4.269 4.550 -0.001 0.000 0.284 23 Y C 2.221 178.104 175.900 -0.029 0.000 1.154 23 Y CA 1.173 59.273 58.100 -0.000 0.000 1.149 23 Y CB -0.037 38.418 38.460 -0.008 0.000 0.976 23 Y HN 0.244 nan 8.280 nan 0.000 0.505 24 I N -0.077 120.460 120.570 -0.055 0.000 2.202 24 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 24 I C 2.254 178.307 176.117 -0.107 0.000 1.091 24 I CA 1.504 62.665 61.300 -0.232 0.000 1.368 24 I CB -1.116 36.617 38.000 -0.445 0.000 1.058 24 I HN 0.259 nan 8.210 nan 0.000 0.410 25 R N -0.465 120.008 120.500 -0.046 0.000 2.081 25 R HA -0.225 4.115 4.340 -0.001 0.000 0.235 25 R C 2.367 178.673 176.300 0.010 0.000 1.131 25 R CA 1.440 57.528 56.100 -0.019 0.000 0.960 25 R CB -0.673 29.628 30.300 0.002 0.000 0.856 25 R HN 0.310 nan 8.270 nan 0.000 0.436 26 Y N 0.942 121.216 120.300 -0.042 0.000 2.165 26 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 26 Y C 2.498 178.391 175.900 -0.013 0.000 1.155 26 Y CA 2.143 60.226 58.100 -0.028 0.000 1.164 26 Y CB -0.483 37.963 38.460 -0.025 0.000 0.978 26 Y HN 0.170 nan 8.280 nan 0.000 0.513 27 H N -0.183 118.854 119.070 -0.054 0.000 2.319 27 H HA -0.173 4.382 4.556 -0.001 0.000 0.299 27 H C 2.050 177.232 175.328 -0.242 0.000 1.092 27 H CA 2.491 58.443 56.048 -0.161 0.000 1.302 27 H CB -0.515 29.151 29.762 -0.160 0.000 1.373 27 H HN 0.409 nan 8.280 nan 0.000 0.497 28 L N -0.224 120.832 121.223 -0.278 0.000 2.079 28 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 28 L C 2.487 179.202 176.870 -0.258 0.000 1.081 28 L CA 1.104 55.784 54.840 -0.266 0.000 0.752 28 L CB -0.393 41.588 42.059 -0.129 0.000 0.896 28 L HN 0.352 nan 8.230 nan 0.000 0.433 29 L N -0.445 120.622 121.223 -0.259 0.000 2.156 29 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 29 L C 2.661 179.342 176.870 -0.316 0.000 1.095 29 L CA 0.911 55.606 54.840 -0.242 0.000 0.770 29 L CB -0.389 41.547 42.059 -0.206 0.000 0.914 29 L HN 0.363 nan 8.230 nan 0.000 0.439 30 Q N 0.582 120.098 119.800 -0.473 0.000 2.172 30 Q HA -0.162 4.178 4.340 -0.001 0.000 0.200 30 Q C 1.937 177.751 176.000 -0.310 0.000 0.964 30 Q CA 1.480 57.020 55.803 -0.439 0.000 0.855 30 Q CB -0.122 28.264 28.738 -0.585 0.000 0.918 30 Q HN 0.244 nan 8.270 nan 0.000 0.444 31 K N 0.265 120.450 120.400 -0.359 0.000 2.097 31 K HA 0.057 4.376 4.320 -0.001 0.000 0.205 31 K C 1.028 177.523 176.600 -0.175 0.000 1.050 31 K CA 0.703 56.829 56.287 -0.270 0.000 0.938 31 K CB -0.522 31.786 32.500 -0.320 0.000 0.718 31 K HN 0.445 nan 8.250 nan 0.000 0.442 32 G N 1.261 109.957 108.800 -0.174 0.000 2.601 32 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.261 32 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.261 32 G C -0.400 174.451 174.900 -0.083 0.000 1.289 32 G CA 0.264 45.293 45.100 -0.118 0.000 0.920 32 G HN 0.284 nan 8.290 nan 0.000 0.571 33 K N -2.677 117.686 120.400 -0.061 0.000 3.160 33 K HA -0.145 4.175 4.320 -0.001 0.000 0.280 33 K C 0.350 176.931 176.600 -0.032 0.000 1.154 33 K CA 1.282 57.544 56.287 -0.042 0.000 0.822 33 K CB -2.428 30.048 32.500 -0.040 0.000 1.239 33 K HN 1.965 nan 8.250 nan 0.000 0.489 34 V N -3.007 116.888 119.914 -0.033 0.000 2.925 34 V HA 0.558 4.678 4.120 -0.001 0.000 0.311 34 V C 0.121 176.205 176.094 -0.016 0.000 1.104 34 V CA -1.338 60.950 62.300 -0.019 0.000 0.954 34 V CB 2.058 33.872 31.823 -0.015 0.000 1.022 34 V HN 0.160 nan 8.190 nan 0.000 0.427 35 R N 3.595 124.091 120.500 -0.007 0.000 2.539 35 R HA 0.344 4.683 4.340 -0.001 0.000 0.275 35 R C -1.592 174.709 176.300 0.002 0.000 1.077 35 R CA -1.236 54.861 56.100 -0.003 0.000 1.097 35 R CB 0.964 31.264 30.300 0.001 0.000 1.018 35 R HN 0.636 nan 8.270 nan 0.000 0.483 36 P HA -0.190 nan 4.420 nan 0.000 0.219 36 P C 0.431 177.744 177.300 0.021 0.000 1.146 36 P CA 1.479 64.583 63.100 0.007 0.000 0.808 36 P CB -0.022 31.680 31.700 0.003 0.000 0.779 37 N N 0.083 118.795 118.700 0.021 0.000 2.381 37 N HA -0.186 4.554 4.740 -0.001 0.000 0.182 37 N C 1.699 177.237 175.510 0.048 0.000 1.025 37 N CA 0.983 54.052 53.050 0.031 0.000 0.888 37 N CB -0.859 37.641 38.487 0.021 0.000 0.965 37 N HN 0.202 nan 8.380 nan 0.000 0.438 38 Q N -0.204 119.620 119.800 0.039 0.000 2.398 38 Q HA 0.183 4.522 4.340 -0.001 0.000 0.204 38 Q C 1.811 177.843 176.000 0.053 0.000 0.932 38 Q CA 0.234 56.063 55.803 0.044 0.000 0.916 38 Q CB 0.091 28.845 28.738 0.027 0.000 1.024 38 Q HN 0.426 nan 8.270 nan 0.000 0.504 39 L N -0.020 121.235 121.223 0.053 0.000 2.012 39 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 39 L C 2.468 179.382 176.870 0.074 0.000 1.073 39 L CA 1.750 56.620 54.840 0.051 0.000 0.748 39 L CB -0.546 41.536 42.059 0.038 0.000 0.891 39 L HN 0.333 nan 8.230 nan 0.000 0.431 40 H N 0.199 119.285 119.070 0.028 0.000 2.290 40 H HA -0.223 4.333 4.556 -0.001 0.000 0.298 40 H C 2.453 177.810 175.328 0.049 0.000 1.087 40 H CA 2.168 58.238 56.048 0.036 0.000 1.291 40 H CB -0.013 29.767 29.762 0.029 0.000 1.369 40 H HN 0.093 nan 8.280 nan 0.000 0.492 41 R N 0.062 120.547 120.500 -0.026 0.000 2.081 41 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 41 R C 2.366 178.638 176.300 -0.048 0.000 1.131 41 R CA 1.660 57.725 56.100 -0.058 0.000 0.960 41 R CB -0.301 30.019 30.300 0.034 0.000 0.856 41 R HN 0.422 nan 8.270 nan 0.000 0.436 42 L N -0.094 121.136 121.223 0.012 0.000 2.046 42 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 42 L C 2.630 179.591 176.870 0.151 0.000 1.077 42 L CA 1.473 56.359 54.840 0.077 0.000 0.747 42 L CB -0.771 41.349 42.059 0.101 0.000 0.896 42 L HN 0.462 nan 8.230 nan 0.000 0.432 43 G N -1.031 107.816 108.800 0.079 0.000 2.442 43 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 43 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 43 G C 1.570 176.525 174.900 0.091 0.000 1.141 43 G CA 1.278 46.441 45.100 0.105 0.000 0.763 43 G HN 0.276 nan 8.290 nan 0.000 0.554 44 T N 1.325 115.841 114.554 -0.063 0.000 2.803 44 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 44 T C 2.765 177.456 174.700 -0.016 0.000 1.052 44 T CA 1.870 63.929 62.100 -0.068 0.000 1.136 44 T CB -0.313 68.465 68.868 -0.151 0.000 0.864 44 T HN 0.559 nan 8.240 nan 0.000 0.467 45 S N 0.107 115.784 115.700 -0.038 0.000 2.555 45 S HA 0.064 4.533 4.470 -0.001 0.000 0.230 45 S C 1.451 175.870 174.600 -0.302 0.000 0.978 45 S CA 0.417 58.515 58.200 -0.169 0.000 0.934 45 S CB -0.582 62.472 63.200 -0.243 0.000 0.766 45 S HN 0.474 nan 8.310 nan 0.000 0.533 46 F N 1.041 120.989 119.950 -0.003 0.000 2.622 46 F HA 0.296 4.824 4.527 0.000 0.000 0.288 46 F C 1.935 177.814 175.800 0.132 0.000 1.120 46 F CA 0.297 58.317 58.000 0.034 0.000 1.423 46 F CB 0.609 39.599 39.000 -0.017 0.000 1.127 46 F HN 0.273 nan 8.300 nan 0.000 0.588 47 V N -2.741 117.331 119.914 0.263 0.000 3.477 47 V HA 0.312 4.431 4.120 -0.001 0.000 0.297 47 V C 0.690 176.893 176.094 0.183 0.000 1.433 47 V CA 0.009 62.487 62.300 0.296 0.000 1.052 47 V CB -0.763 31.192 31.823 0.219 0.000 0.895 47 V HN 0.135 nan 8.190 nan 0.000 0.438 48 S N 0.794 116.557 115.700 0.104 0.000 2.608 48 S HA 0.654 5.124 4.470 -0.001 0.000 0.261 48 S C 1.606 176.250 174.600 0.073 0.000 1.314 48 S CA 0.296 58.543 58.200 0.077 0.000 0.992 48 S CB 1.458 64.679 63.200 0.035 0.000 0.935 48 S HN 1.074 nan 8.310 nan 0.000 0.564 49 A N 1.645 124.520 122.820 0.092 0.000 1.883 49 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 49 A C 2.218 179.819 177.584 0.029 0.000 1.186 49 A CA 1.717 53.810 52.037 0.094 0.000 0.624 49 A CB -0.924 18.182 19.000 0.176 0.000 0.822 49 A HN 0.915 nan 8.150 nan 0.000 0.444 50 K N -0.492 119.923 120.400 0.025 0.000 2.057 50 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 50 K C 2.330 178.894 176.600 -0.060 0.000 1.049 50 K CA 1.116 57.402 56.287 -0.001 0.000 0.931 50 K CB -0.314 32.191 32.500 0.008 0.000 0.714 50 K HN 0.456 nan 8.250 nan 0.000 0.440 51 A N 1.384 124.162 122.820 -0.069 0.000 1.873 51 A HA -0.212 4.108 4.320 -0.001 0.000 0.215 51 A C 2.031 179.487 177.584 -0.213 0.000 1.186 51 A CA 1.325 53.290 52.037 -0.121 0.000 0.616 51 A CB -0.411 18.537 19.000 -0.088 0.000 0.823 51 A HN 0.295 nan 8.150 nan 0.000 0.442 52 Q N -0.741 118.929 119.800 -0.216 0.000 2.123 52 Q HA -0.020 4.320 4.340 -0.001 0.000 0.199 52 Q C 2.402 178.135 176.000 -0.444 0.000 0.966 52 Q CA 1.097 56.637 55.803 -0.438 0.000 0.845 52 Q CB -0.339 28.260 28.738 -0.232 0.000 0.907 52 Q HN 0.679 nan 8.270 nan 0.000 0.439 53 A N 1.736 124.363 122.820 -0.321 0.000 1.902 53 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 53 A C 2.018 179.139 177.584 -0.773 0.000 1.181 53 A CA 1.685 53.408 52.037 -0.523 0.000 0.623 53 A CB -0.453 18.327 19.000 -0.368 0.000 0.818 53 A HN 0.239 nan 8.150 nan 0.000 0.443 54 K N -0.215 119.958 120.400 -0.377 0.000 2.044 54 K HA -0.139 4.180 4.320 -0.001 0.000 0.210 54 K C 1.785 178.265 176.600 -0.199 0.000 1.049 54 K CA 1.855 58.042 56.287 -0.166 0.000 0.927 54 K CB -0.353 32.095 32.500 -0.086 0.000 0.713 54 K HN 0.211 nan 8.250 nan 0.000 0.443 55 V N 0.742 120.460 119.914 -0.326 0.000 2.287 55 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 55 V C 2.357 178.311 176.094 -0.233 0.000 1.053 55 V CA 1.731 63.828 62.300 -0.339 0.000 1.027 55 V CB -0.267 31.173 31.823 -0.638 0.000 0.646 55 V HN 0.206 nan 8.190 nan 0.000 0.447 56 V N -0.964 118.759 119.914 -0.318 0.000 2.343 56 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 56 V C 2.286 178.341 176.094 -0.065 0.000 1.051 56 V CA 2.020 64.227 62.300 -0.156 0.000 1.036 56 V CB -0.850 30.885 31.823 -0.148 0.000 0.654 56 V HN 0.503 nan 8.190 nan 0.000 0.451 57 Y N -0.267 119.988 120.300 -0.074 0.000 2.165 57 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 57 Y C 2.663 178.543 175.900 -0.033 0.000 1.155 57 Y CA 1.456 59.505 58.100 -0.086 0.000 1.164 57 Y CB -1.284 37.105 38.460 -0.118 0.000 0.978 57 Y HN 0.360 nan 8.280 nan 0.000 0.513 58 H N 0.394 119.492 119.070 0.047 0.000 2.319 58 H HA -0.138 4.418 4.556 -0.001 0.000 0.299 58 H C 2.116 177.449 175.328 0.009 0.000 1.092 58 H CA 1.916 57.965 56.048 0.002 0.000 1.302 58 H CB -0.281 29.445 29.762 -0.059 0.000 1.373 58 H HN 0.312 nan 8.280 nan 0.000 0.497 59 L N 0.206 121.523 121.223 0.156 0.000 2.046 59 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 59 L C 2.987 179.937 176.870 0.134 0.000 1.077 59 L CA 0.747 55.685 54.840 0.163 0.000 0.747 59 L CB -0.419 41.735 42.059 0.159 0.000 0.896 59 L HN 0.224 nan 8.230 nan 0.000 0.432 60 L N -0.529 120.756 121.223 0.102 0.000 2.056 60 L HA -0.204 4.136 4.340 -0.001 0.000 0.207 60 L C 2.721 179.616 176.870 0.041 0.000 1.078 60 L CA 1.235 56.127 54.840 0.086 0.000 0.749 60 L CB -0.552 41.570 42.059 0.106 0.000 0.901 60 L HN 0.357 nan 8.230 nan 0.000 0.433 61 E N 0.270 120.469 120.200 -0.001 0.000 2.077 61 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 61 E C 1.830 178.392 176.600 -0.063 0.000 0.989 61 E CA 1.994 58.364 56.400 -0.051 0.000 0.800 61 E CB 0.104 29.742 29.700 -0.104 0.000 0.746 61 E HN 0.528 nan 8.360 nan 0.000 0.452 62 T N -2.403 112.099 114.554 -0.086 0.000 3.129 62 T HA 0.415 4.764 4.350 -0.001 0.000 0.251 62 T C 0.914 175.652 174.700 0.064 0.000 1.117 62 T CA 0.594 62.673 62.100 -0.035 0.000 1.034 62 T CB 0.239 69.071 68.868 -0.061 0.000 0.968 62 T HN 0.335 nan 8.240 nan 0.000 0.526 63 A N 0.388 123.252 122.820 0.074 0.000 2.822 63 A HA -0.208 4.111 4.320 -0.001 0.000 0.287 63 A C 0.738 178.394 177.584 0.119 0.000 1.479 63 A CA 0.884 52.969 52.037 0.080 0.000 0.779 63 A CB -3.055 15.968 19.000 0.038 0.000 1.022 63 A HN 0.692 nan 8.150 nan 0.000 0.532 64 F N -0.644 119.328 119.950 0.036 0.000 2.293 64 F HA 0.224 4.751 4.527 0.000 0.000 0.300 64 F C 0.928 176.759 175.800 0.053 0.000 1.086 64 F CA 1.637 59.670 58.000 0.056 0.000 1.375 64 F CB 0.085 39.140 39.000 0.092 0.000 1.045 64 F HN 0.389 nan 8.300 nan 0.000 0.516 65 L N 0.353 121.661 121.223 0.140 0.000 2.344 65 L HA 0.306 4.645 4.340 -0.001 0.000 0.272 65 L C 0.799 177.678 176.870 0.016 0.000 1.035 65 L CA -0.900 53.989 54.840 0.082 0.000 0.807 65 L CB 1.345 43.494 42.059 0.149 0.000 1.237 65 L HN -0.027 nan 8.230 nan 0.000 0.442 66 T N -2.756 111.802 114.554 0.007 0.000 2.766 66 T HA 0.060 4.409 4.350 -0.001 0.000 0.295 66 T C 1.045 175.752 174.700 0.012 0.000 1.024 66 T CA -0.274 61.829 62.100 0.005 0.000 1.018 66 T CB 0.803 69.681 68.868 0.017 0.000 1.002 66 T HN 0.829 nan 8.240 nan 0.000 0.532 67 E N 0.282 120.484 120.200 0.005 0.000 2.110 67 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 67 E C 1.921 178.511 176.600 -0.016 0.000 0.988 67 E CA 1.395 57.794 56.400 -0.002 0.000 0.804 67 E CB -0.352 29.347 29.700 -0.002 0.000 0.745 67 E HN 0.895 nan 8.360 nan 0.000 0.458 68 E N 1.497 121.690 120.200 -0.011 0.000 2.070 68 E HA -0.264 4.086 4.350 -0.001 0.000 0.197 68 E C 1.993 178.531 176.600 -0.104 0.000 1.004 68 E CA 1.777 58.155 56.400 -0.036 0.000 0.805 68 E CB 0.011 29.722 29.700 0.018 0.000 0.744 68 E HN 0.419 nan 8.360 nan 0.000 0.451 69 E N 0.130 120.299 120.200 -0.051 0.000 2.110 69 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 69 E C 2.097 178.650 176.600 -0.077 0.000 0.988 69 E CA 1.118 57.474 56.400 -0.074 0.000 0.804 69 E CB -0.015 29.725 29.700 0.068 0.000 0.745 69 E HN 0.379 nan 8.360 nan 0.000 0.458 70 E N 0.325 120.506 120.200 -0.032 0.000 2.204 70 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 70 E C 2.018 178.587 176.600 -0.053 0.000 0.989 70 E CA 0.669 57.059 56.400 -0.017 0.000 0.824 70 E CB -0.007 29.699 29.700 0.010 0.000 0.756 70 E HN 0.211 nan 8.360 nan 0.000 0.477 71 A N 0.906 123.676 122.820 -0.083 0.000 1.929 71 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 71 A C 2.468 179.958 177.584 -0.156 0.000 1.176 71 A CA 0.799 52.776 52.037 -0.100 0.000 0.628 71 A CB -0.480 18.464 19.000 -0.093 0.000 0.816 71 A HN 0.089 nan 8.150 nan 0.000 0.444 72 V N 0.260 120.021 119.914 -0.255 0.000 2.287 72 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 72 V C 2.563 178.537 176.094 -0.200 0.000 1.053 72 V CA 2.032 64.130 62.300 -0.336 0.000 1.027 72 V CB -0.813 30.644 31.823 -0.610 0.000 0.646 72 V HN 0.573 nan 8.190 nan 0.000 0.447 73 L N -0.287 120.854 121.223 -0.137 0.000 2.017 73 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 73 L C 2.807 179.634 176.870 -0.073 0.000 1.073 73 L CA 2.214 57.009 54.840 -0.075 0.000 0.745 73 L CB -0.606 41.448 42.059 -0.008 0.000 0.894 73 L HN 0.348 nan 8.230 nan 0.000 0.432 74 R N 0.350 120.813 120.500 -0.063 0.000 2.083 74 R HA -0.196 4.144 4.340 -0.001 0.000 0.237 74 R C 2.401 178.656 176.300 -0.075 0.000 1.137 74 R CA 1.594 57.659 56.100 -0.057 0.000 0.951 74 R CB -0.209 30.067 30.300 -0.040 0.000 0.851 74 R HN 0.256 nan 8.270 nan 0.000 0.434 75 R N -0.449 120.001 120.500 -0.084 0.000 2.096 75 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 75 R C 2.334 178.583 176.300 -0.084 0.000 1.127 75 R CA 1.353 57.406 56.100 -0.079 0.000 0.968 75 R CB -0.461 29.787 30.300 -0.087 0.000 0.861 75 R HN 0.491 nan 8.270 nan 0.000 0.440 76 G N 0.783 109.523 108.800 -0.100 0.000 2.484 76 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.218 76 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.218 76 G C 1.268 176.096 174.900 -0.119 0.000 1.130 76 G CA -0.046 44.993 45.100 -0.101 0.000 0.784 76 G HN 0.258 nan 8.290 nan 0.000 0.543 77 R N -0.081 120.337 120.500 -0.136 0.000 2.211 77 R HA -0.035 4.304 4.340 -0.001 0.000 0.240 77 R C 0.055 176.280 176.300 -0.126 0.000 1.144 77 R CA 0.696 56.694 56.100 -0.170 0.000 0.992 77 R CB -0.154 30.034 30.300 -0.187 0.000 0.869 77 R HN 0.223 nan 8.270 nan 0.000 0.462 78 N N -0.627 118.021 118.700 -0.086 0.000 2.442 78 N HA 0.273 5.013 4.740 -0.001 0.000 0.274 78 N C -0.724 174.770 175.510 -0.026 0.000 1.002 78 N CA 0.399 53.418 53.050 -0.052 0.000 0.910 78 N CB 2.071 40.529 38.487 -0.049 0.000 1.244 78 N HN 0.146 nan 8.380 nan 0.000 0.492 79 A N 2.572 125.389 122.820 -0.005 0.000 4.545 79 A HA -0.131 4.188 4.320 -0.001 0.000 0.156 79 A C 0.721 178.322 177.584 0.029 0.000 1.264 79 A CA -0.348 51.694 52.037 0.009 0.000 1.191 79 A CB -2.069 16.931 19.000 -0.000 0.000 0.886 79 A HN 0.772 nan 8.150 nan 0.000 0.671 80 N N 0.581 119.315 118.700 0.056 0.000 2.788 80 N HA -0.092 4.648 4.740 -0.001 0.000 0.202 80 N C 1.042 176.611 175.510 0.099 0.000 1.305 80 N CA 1.288 54.393 53.050 0.091 0.000 0.968 80 N CB -0.116 38.506 38.487 0.225 0.000 1.046 80 N HN 1.018 nan 8.380 nan 0.000 0.449 81 S N -2.335 113.400 115.700 0.059 0.000 2.488 81 S HA -0.193 4.276 4.470 -0.001 0.000 0.258 81 S C 1.190 175.818 174.600 0.046 0.000 1.281 81 S CA 1.582 59.811 58.200 0.048 0.000 1.334 81 S CB -1.351 61.881 63.200 0.053 0.000 1.647 81 S HN 0.792 nan 8.310 nan 0.000 0.635 82 G N -0.372 108.464 108.800 0.060 0.000 2.268 82 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.240 82 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.240 82 G C 0.247 175.170 174.900 0.038 0.000 1.010 82 G CA 1.087 46.214 45.100 0.045 0.000 0.618 82 G HN 1.889 nan 8.290 nan 0.000 0.516 83 T N -1.337 113.237 114.554 0.033 0.000 2.934 83 T HA 0.737 5.086 4.350 -0.001 0.000 0.283 83 T C -0.143 174.534 174.700 -0.039 0.000 1.005 83 T CA -0.258 61.840 62.100 -0.003 0.000 1.041 83 T CB 2.723 71.581 68.868 -0.015 0.000 1.042 83 T HN 0.826 nan 8.240 nan 0.000 0.505 84 V N 3.088 122.930 119.914 -0.120 0.000 2.581 84 V HA 0.453 4.573 4.120 -0.001 0.000 0.303 84 V C -2.102 173.797 176.094 -0.324 0.000 1.041 84 V CA -1.959 60.140 62.300 -0.335 0.000 0.907 84 V CB 1.162 32.857 31.823 -0.213 0.000 0.994 84 V HN 0.880 nan 8.190 nan 0.000 0.442 85 P HA 0.106 nan 4.420 nan 0.000 0.265 85 P C -0.405 176.799 177.300 -0.160 0.000 1.187 85 P CA -0.267 62.686 63.100 -0.246 0.000 0.766 85 P CB 0.219 31.773 31.700 -0.243 0.000 0.820 86 K N 2.101 122.448 120.400 -0.088 0.000 2.440 86 K HA 0.008 4.328 4.320 -0.001 0.000 0.270 86 K C 0.195 176.769 176.600 -0.043 0.000 0.980 86 K CA -0.322 55.933 56.287 -0.055 0.000 0.953 86 K CB -0.132 32.349 32.500 -0.031 0.000 0.925 86 K HN 0.324 nan 8.250 nan 0.000 0.497 87 N N -0.366 118.317 118.700 -0.028 0.000 2.693 87 N HA -0.154 4.586 4.740 -0.001 0.000 0.249 87 N C -1.154 174.350 175.510 -0.010 0.000 1.119 87 N CA 1.585 54.627 53.050 -0.013 0.000 0.717 87 N CB -1.582 36.902 38.487 -0.005 0.000 1.071 87 N HN 0.747 nan 8.380 nan 0.000 0.555 88 T N 0.524 115.061 114.554 -0.028 0.000 2.779 88 T HA 0.216 4.566 4.350 -0.001 0.000 0.280 88 T C -0.009 174.699 174.700 0.012 0.000 0.987 88 T CA -0.673 61.420 62.100 -0.012 0.000 0.966 88 T CB 2.170 71.000 68.868 -0.064 0.000 0.933 88 T HN 0.112 nan 8.240 nan 0.000 0.442 89 D N 2.312 122.743 120.400 0.053 0.000 2.458 89 D HA 0.081 4.720 4.640 -0.001 0.000 0.243 89 D C 1.235 177.606 176.300 0.118 0.000 1.146 89 D CA -0.120 53.925 54.000 0.074 0.000 0.877 89 D CB 0.838 41.688 40.800 0.083 0.000 1.176 89 D HN 0.145 nan 8.370 nan 0.000 0.461 90 V N 3.576 123.555 119.914 0.107 0.000 2.295 90 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 90 V C 2.298 178.505 176.094 0.188 0.000 1.049 90 V CA 1.417 63.805 62.300 0.146 0.000 1.024 90 V CB -0.558 31.325 31.823 0.100 0.000 0.648 90 V HN 0.664 nan 8.190 nan 0.000 0.447 91 Q N -0.176 119.725 119.800 0.169 0.000 2.084 91 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 91 Q C 2.385 178.574 176.000 0.316 0.000 0.978 91 Q CA 2.244 58.182 55.803 0.225 0.000 0.844 91 Q CB -0.978 27.901 28.738 0.237 0.000 0.898 91 Q HN 0.645 nan 8.270 nan 0.000 0.426 92 T N 0.710 115.421 114.554 0.262 0.000 2.684 92 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 92 T C 1.603 176.426 174.700 0.205 0.000 1.036 92 T CA 1.535 63.772 62.100 0.229 0.000 1.148 92 T CB -0.496 68.475 68.868 0.172 0.000 0.863 92 T HN 0.313 nan 8.240 nan 0.000 0.436 93 Y N 2.344 122.690 120.300 0.077 0.000 2.181 93 Y HA -0.111 4.439 4.550 -0.001 0.000 0.288 93 Y C 2.458 178.376 175.900 0.031 0.000 1.146 93 Y CA 1.155 59.285 58.100 0.050 0.000 1.164 93 Y CB -0.217 38.268 38.460 0.041 0.000 0.982 93 Y HN 0.037 nan 8.280 nan 0.000 0.515 94 R N -1.004 119.467 120.500 -0.049 0.000 2.081 94 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 94 R C 2.095 178.240 176.300 -0.257 0.000 1.131 94 R CA 1.591 57.566 56.100 -0.208 0.000 0.960 94 R CB -0.804 29.396 30.300 -0.167 0.000 0.856 94 R HN 0.529 nan 8.270 nan 0.000 0.436 95 H N -0.189 118.838 119.070 -0.071 0.000 2.389 95 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 95 H C 2.297 177.545 175.328 -0.132 0.000 1.081 95 H CA 1.436 57.416 56.048 -0.112 0.000 1.345 95 H CB -0.077 29.567 29.762 -0.197 0.000 1.393 95 H HN 0.158 nan 8.280 nan 0.000 0.520 96 S N 0.032 115.712 115.700 -0.034 0.000 2.353 96 S HA -0.154 4.316 4.470 -0.001 0.000 0.222 96 S C 2.268 176.838 174.600 -0.050 0.000 1.035 96 S CA 1.921 60.098 58.200 -0.039 0.000 1.025 96 S CB -0.325 62.864 63.200 -0.018 0.000 0.902 96 S HN 0.394 nan 8.310 nan 0.000 0.440 97 T N 1.943 116.368 114.554 -0.216 0.000 2.759 97 T HA -0.018 4.332 4.350 -0.001 0.000 0.269 97 T C 1.998 176.623 174.700 -0.124 0.000 1.042 97 T CA 1.329 63.294 62.100 -0.225 0.000 1.140 97 T CB -0.677 67.935 68.868 -0.427 0.000 0.864 97 T HN 0.537 nan 8.240 nan 0.000 0.455 98 A N 1.003 123.755 122.820 -0.114 0.000 1.902 98 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 98 A C 1.983 179.551 177.584 -0.027 0.000 1.181 98 A CA 1.424 53.415 52.037 -0.077 0.000 0.623 98 A CB -0.987 17.965 19.000 -0.081 0.000 0.818 98 A HN 0.494 nan 8.150 nan 0.000 0.443 99 F N 1.105 120.974 119.950 -0.135 0.000 2.095 99 F HA -0.193 4.335 4.527 0.000 0.000 0.298 99 F C 2.134 177.845 175.800 -0.148 0.000 1.104 99 F CA 2.260 60.166 58.000 -0.156 0.000 1.232 99 F CB -0.445 38.426 39.000 -0.215 0.000 0.987 99 F HN 0.392 nan 8.300 nan 0.000 0.475 100 E N 0.015 120.112 120.200 -0.171 0.000 2.110 100 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 100 E C 2.370 178.865 176.600 -0.176 0.000 0.988 100 E CA 1.019 57.297 56.400 -0.204 0.000 0.804 100 E CB -0.430 29.243 29.700 -0.045 0.000 0.745 100 E HN 0.498 nan 8.360 nan 0.000 0.458 101 A N 1.095 123.839 122.820 -0.127 0.000 1.902 101 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 101 A C 2.157 179.679 177.584 -0.102 0.000 1.181 101 A CA 1.066 53.050 52.037 -0.087 0.000 0.623 101 A CB -0.495 18.453 19.000 -0.085 0.000 0.818 101 A HN 0.241 nan 8.150 nan 0.000 0.443 102 L N -0.130 120.987 121.223 -0.176 0.000 2.027 102 L HA -0.118 4.221 4.340 -0.001 0.000 0.206 102 L C 2.086 178.892 176.870 -0.107 0.000 1.074 102 L CA 1.654 56.396 54.840 -0.163 0.000 0.745 102 L CB -0.401 41.559 42.059 -0.164 0.000 0.898 102 L HN 0.319 nan 8.230 nan 0.000 0.433 103 I N 0.142 120.549 120.570 -0.273 0.000 2.208 103 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 103 I C 2.602 178.715 176.117 -0.007 0.000 1.097 103 I CA 1.482 62.662 61.300 -0.199 0.000 1.363 103 I CB -2.345 35.419 38.000 -0.392 0.000 1.051 103 I HN 0.407 nan 8.210 nan 0.000 0.413 104 G N -0.408 108.385 108.800 -0.012 0.000 2.418 104 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.217 104 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.217 104 G C 1.779 176.754 174.900 0.125 0.000 1.158 104 G CA 0.707 45.847 45.100 0.067 0.000 0.771 104 G HN 0.367 nan 8.290 nan 0.000 0.545 105 Y N 0.933 121.198 120.300 -0.057 0.000 2.097 105 Y HA -0.199 4.351 4.550 -0.001 0.000 0.282 105 Y C 2.895 178.742 175.900 -0.089 0.000 1.152 105 Y CA 2.250 60.285 58.100 -0.110 0.000 1.136 105 Y CB -0.324 38.004 38.460 -0.221 0.000 0.975 105 Y HN 0.281 nan 8.280 nan 0.000 0.498 106 H N -1.646 117.479 119.070 0.091 0.000 2.389 106 H HA -0.143 4.412 4.556 -0.001 0.000 0.299 106 H C 2.140 177.461 175.328 -0.011 0.000 1.081 106 H CA 1.843 57.887 56.048 -0.008 0.000 1.345 106 H CB -0.708 29.088 29.762 0.057 0.000 1.393 106 H HN 0.544 nan 8.280 nan 0.000 0.520 107 H N 0.720 119.837 119.070 0.078 0.000 2.319 107 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 107 H C 2.278 177.599 175.328 -0.013 0.000 1.092 107 H CA 1.532 57.602 56.048 0.036 0.000 1.302 107 H CB -0.342 29.442 29.762 0.037 0.000 1.373 107 H HN 0.165 nan 8.280 nan 0.000 0.497 108 L N -0.184 121.011 121.223 -0.048 0.000 2.291 108 L HA -0.055 4.284 4.340 -0.001 0.000 0.214 108 L C 1.642 178.402 176.870 -0.183 0.000 1.120 108 L CA 0.460 55.221 54.840 -0.131 0.000 0.799 108 L CB -0.050 41.980 42.059 -0.048 0.000 0.925 108 L HN 0.301 nan 8.230 nan 0.000 0.446 109 L N -0.517 120.579 121.223 -0.211 0.000 2.612 109 L HA 0.093 4.432 4.340 -0.001 0.000 0.230 109 L C 0.215 177.009 176.870 -0.127 0.000 1.140 109 L CA 0.069 54.790 54.840 -0.198 0.000 0.896 109 L CB -0.544 41.343 42.059 -0.288 0.000 1.065 109 L HN 0.359 nan 8.230 nan 0.000 0.447 110 N N -0.289 118.326 118.700 -0.143 0.000 2.725 110 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 110 N C -0.315 175.162 175.510 -0.055 0.000 1.103 110 N CA 0.272 53.250 53.050 -0.120 0.000 0.707 110 N CB -1.142 37.279 38.487 -0.110 0.000 1.043 110 N HN 0.303 nan 8.380 nan 0.000 0.553 111 N N 0.795 119.487 118.700 -0.014 0.000 3.245 111 N HA 0.062 4.801 4.740 -0.001 0.000 0.296 111 N C 1.276 176.763 175.510 -0.038 0.000 1.254 111 N CA 0.073 53.114 53.050 -0.015 0.000 1.190 111 N CB 0.504 39.014 38.487 0.037 0.000 1.460 111 N HN 0.423 nan 8.380 nan 0.000 0.538 112 R N 0.955 121.446 120.500 -0.015 0.000 2.081 112 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 112 R C 1.688 177.987 176.300 -0.001 0.000 1.131 112 R CA 1.410 57.520 56.100 0.017 0.000 0.960 112 R CB 0.161 30.474 30.300 0.021 0.000 0.856 112 R HN 0.444 nan 8.270 nan 0.000 0.436 113 E N -0.181 120.007 120.200 -0.020 0.000 2.047 113 E HA -0.251 4.098 4.350 -0.001 0.000 0.191 113 E C 2.039 178.606 176.600 -0.055 0.000 0.987 113 E CA 1.071 57.463 56.400 -0.013 0.000 0.799 113 E CB -0.014 29.681 29.700 -0.008 0.000 0.752 113 E HN 0.075 nan 8.360 nan 0.000 0.449 114 R N 0.566 120.989 120.500 -0.128 0.000 2.092 114 R HA -0.099 4.241 4.340 -0.001 0.000 0.231 114 R C 2.262 178.420 176.300 -0.236 0.000 1.119 114 R CA 0.923 56.894 56.100 -0.215 0.000 0.970 114 R CB -0.836 29.228 30.300 -0.393 0.000 0.864 114 R HN 0.294 nan 8.270 nan 0.000 0.440 115 L N 0.713 121.801 121.223 -0.225 0.000 2.056 115 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 115 L C 1.245 177.956 176.870 -0.264 0.000 1.078 115 L CA 1.993 56.732 54.840 -0.168 0.000 0.749 115 L CB -0.824 41.227 42.059 -0.013 0.000 0.901 115 L HN 0.151 nan 8.230 nan 0.000 0.433 116 D N -0.099 120.171 120.400 -0.218 0.000 2.106 116 D HA -0.236 4.404 4.640 -0.001 0.000 0.191 116 D C 2.086 178.140 176.300 -0.410 0.000 0.997 116 D CA 1.704 55.428 54.000 -0.461 0.000 0.834 116 D CB -0.069 40.658 40.800 -0.122 0.000 0.956 116 D HN 0.503 nan 8.370 nan 0.000 0.448 117 E N -0.072 120.076 120.200 -0.086 0.000 2.058 117 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 117 E C 2.389 179.057 176.600 0.113 0.000 0.997 117 E CA 0.653 57.114 56.400 0.101 0.000 0.801 117 E CB -0.098 29.697 29.700 0.158 0.000 0.746 117 E HN 0.334 nan 8.360 nan 0.000 0.450 118 I N 0.345 120.943 120.570 0.047 0.000 2.252 118 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 118 I C 2.304 178.383 176.117 -0.062 0.000 1.102 118 I CA 0.685 62.022 61.300 0.061 0.000 1.385 118 I CB -0.060 37.990 38.000 0.085 0.000 1.064 118 I HN -0.011 nan 8.210 nan 0.000 0.414 119 V N 0.009 119.782 119.914 -0.236 0.000 2.379 119 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 119 V C 2.286 178.323 176.094 -0.095 0.000 1.044 119 V CA 1.659 63.807 62.300 -0.254 0.000 1.036 119 V CB -0.744 30.580 31.823 -0.832 0.000 0.664 119 V HN 0.282 nan 8.190 nan 0.000 0.453 120 Y N 0.859 121.112 120.300 -0.079 0.000 2.224 120 Y HA -0.182 4.368 4.550 -0.001 0.000 0.289 120 Y C 2.413 178.270 175.900 -0.072 0.000 1.146 120 Y CA 1.363 59.435 58.100 -0.047 0.000 1.182 120 Y CB -0.873 37.592 38.460 0.009 0.000 0.983 120 Y HN 0.233 nan 8.280 nan 0.000 0.524 121 K N 0.844 121.256 120.400 0.020 0.000 2.057 121 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 121 K C 2.222 178.715 176.600 -0.178 0.000 1.049 121 K CA 1.439 57.628 56.287 -0.163 0.000 0.931 121 K CB -0.670 31.541 32.500 -0.482 0.000 0.714 121 K HN 0.131 nan 8.250 nan 0.000 0.440 122 A N 0.872 123.630 122.820 -0.104 0.000 1.883 122 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 122 A C 2.321 179.908 177.584 0.005 0.000 1.186 122 A CA 1.928 53.915 52.037 -0.085 0.000 0.624 122 A CB -0.784 18.226 19.000 0.017 0.000 0.822 122 A HN 0.370 nan 8.150 nan 0.000 0.444 123 I N -0.300 120.322 120.570 0.086 0.000 2.208 123 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 123 I C 2.964 179.127 176.117 0.076 0.000 1.097 123 I CA 1.146 62.520 61.300 0.123 0.000 1.363 123 I CB -0.311 37.627 38.000 -0.102 0.000 1.051 123 I HN 0.376 nan 8.210 nan 0.000 0.413 124 A N 0.188 123.004 122.820 -0.007 0.000 1.902 124 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 124 A C 2.427 179.957 177.584 -0.091 0.000 1.181 124 A CA 1.598 53.614 52.037 -0.034 0.000 0.623 124 A CB -0.893 18.077 19.000 -0.049 0.000 0.818 124 A HN 0.240 nan 8.150 nan 0.000 0.443 125 V N 0.046 119.851 119.914 -0.183 0.000 2.295 125 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 125 V C 2.532 178.527 176.094 -0.165 0.000 1.049 125 V CA 1.984 64.122 62.300 -0.270 0.000 1.024 125 V CB -0.678 30.877 31.823 -0.447 0.000 0.648 125 V HN 0.572 nan 8.190 nan 0.000 0.447 126 L N -0.605 120.541 121.223 -0.129 0.000 2.156 126 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 126 L C 2.428 179.192 176.870 -0.177 0.000 1.095 126 L CA 1.351 56.082 54.840 -0.183 0.000 0.770 126 L CB -0.432 41.470 42.059 -0.262 0.000 0.914 126 L HN 0.383 nan 8.230 nan 0.000 0.439 127 E N -0.434 119.732 120.200 -0.057 0.000 2.299 127 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 127 E C 0.890 177.479 176.600 -0.020 0.000 0.998 127 E CA -0.133 56.264 56.400 -0.005 0.000 0.851 127 E CB 0.288 30.060 29.700 0.120 0.000 0.795 127 E HN 0.394 nan 8.360 nan 0.000 0.492 128 E N 0.000 120.178 120.200 -0.037 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 128 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 128 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440