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 2wql_1_D DATA FIRST_RESID 3 DATA SEQUENCE AQSHSLEITS SVSAEKIFSG IVLDVDTVIP KAATGAYKSV EVKGDGGAGT DATA SEQUENCE VRIITLPEGS PITTMTVRTD AVNKEALSYD STVIDGDILL GFIESIETHM DATA SEQUENCE VVVPTADGGS ITKTTAIFHT KGDAVVPEEN IKFADAQNTA LFKAIEAYLI DATA SEQUENCE AN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.613 177.584 0.049 0.000 1.274 3 A CA 0.000 52.063 52.037 0.043 0.000 0.836 3 A CB 0.000 19.006 19.000 0.010 0.000 0.831 4 Q N 1.474 121.329 119.800 0.093 0.000 2.315 4 Q HA 0.421 4.761 4.340 0.000 0.000 0.289 4 Q C 0.379 176.518 176.000 0.231 0.000 1.044 4 Q CA 1.112 57.013 55.803 0.163 0.000 0.920 4 Q CB 0.360 29.210 28.738 0.188 0.000 1.214 4 Q HN 1.380 nan 8.270 nan 0.000 0.392 5 S N 2.790 118.624 115.700 0.224 0.000 2.618 5 S HA 0.622 5.092 4.470 0.000 0.000 0.277 5 S C -1.529 173.251 174.600 0.300 0.000 1.138 5 S CA -0.907 57.409 58.200 0.194 0.000 0.844 5 S CB 1.943 65.181 63.200 0.063 0.000 1.127 5 S HN 0.826 nan 8.310 nan 0.000 0.474 6 H N -0.032 119.114 119.070 0.126 0.000 3.046 6 H HA 0.681 5.237 4.556 0.000 0.000 0.363 6 H C -1.165 174.201 175.328 0.064 0.000 1.203 6 H CA 0.138 56.269 56.048 0.138 0.000 1.169 6 H CB 1.969 31.891 29.762 0.267 0.000 1.851 6 H HN 1.050 nan 8.280 nan 0.000 0.546 7 S N 4.033 119.353 115.700 -0.634 0.000 2.542 7 S HA 0.651 5.121 4.470 0.000 0.000 0.293 7 S C -1.721 172.571 174.600 -0.513 0.000 1.089 7 S CA -0.909 57.043 58.200 -0.412 0.000 0.961 7 S CB 1.934 65.013 63.200 -0.201 0.000 1.062 7 S HN 0.596 nan 8.310 nan 0.000 0.483 8 L N 1.446 122.548 121.223 -0.202 0.000 2.381 8 L HA 0.628 4.968 4.340 0.000 0.000 0.274 8 L C -0.944 175.875 176.870 -0.084 0.000 0.988 8 L CA -0.173 54.608 54.840 -0.099 0.000 0.824 8 L CB 1.695 43.760 42.059 0.010 0.000 1.263 8 L HN 0.901 nan 8.230 nan 0.000 0.410 9 E N 5.804 125.950 120.200 -0.089 0.000 2.183 9 E HA 0.571 4.921 4.350 0.000 0.000 0.271 9 E C -1.186 175.328 176.600 -0.143 0.000 0.919 9 E CA -0.595 55.748 56.400 -0.095 0.000 0.781 9 E CB 2.549 32.206 29.700 -0.071 0.000 1.140 9 E HN 0.515 nan 8.360 nan 0.000 0.402 10 I N 1.809 122.246 120.570 -0.222 0.000 2.447 10 I HA 0.206 4.376 4.170 0.000 0.000 0.287 10 I C -0.177 175.778 176.117 -0.269 0.000 1.023 10 I CA -0.566 60.522 61.300 -0.354 0.000 1.083 10 I CB 2.134 39.659 38.000 -0.792 0.000 1.245 10 I HN 0.332 nan 8.210 nan 0.000 0.434 11 T N 3.771 118.234 114.554 -0.151 0.000 2.909 11 T HA 0.448 4.798 4.350 0.000 0.000 0.289 11 T C -0.193 174.520 174.700 0.022 0.000 1.005 11 T CA -0.382 61.690 62.100 -0.046 0.000 1.084 11 T CB 1.408 70.263 68.868 -0.023 0.000 0.975 11 T HN 0.589 nan 8.240 nan 0.000 0.509 12 S N 0.054 115.809 115.700 0.092 0.000 2.556 12 S HA 0.426 4.896 4.470 0.000 0.000 0.271 12 S C 1.006 175.663 174.600 0.096 0.000 1.135 12 S CA -0.458 57.834 58.200 0.153 0.000 0.858 12 S CB 1.388 64.766 63.200 0.297 0.000 1.114 12 S HN 0.701 nan 8.310 nan 0.000 0.468 13 S N 1.813 117.559 115.700 0.077 0.000 2.527 13 S HA 0.181 4.651 4.470 0.000 0.000 0.222 13 S C 0.580 175.208 174.600 0.046 0.000 0.985 13 S CA -0.018 58.212 58.200 0.050 0.000 0.921 13 S CB -0.295 62.926 63.200 0.036 0.000 0.772 13 S HN 0.499 nan 8.310 nan 0.000 0.529 14 V N 3.599 123.548 119.914 0.058 0.000 2.732 14 V HA 0.373 4.493 4.120 0.000 0.000 0.297 14 V C 0.945 177.070 176.094 0.052 0.000 1.060 14 V CA -0.385 61.940 62.300 0.041 0.000 1.038 14 V CB 1.230 33.068 31.823 0.025 0.000 1.003 14 V HN 0.641 nan 8.190 nan 0.000 0.481 15 S N 3.561 119.284 115.700 0.038 0.000 2.584 15 S HA 0.347 4.817 4.470 0.000 0.000 0.270 15 S C 1.284 175.920 174.600 0.060 0.000 1.346 15 S CA 0.047 58.272 58.200 0.041 0.000 1.018 15 S CB 1.229 64.446 63.200 0.028 0.000 0.899 15 S HN 1.087 nan 8.310 nan 0.000 0.542 16 A N 1.475 124.330 122.820 0.059 0.000 1.883 16 A HA -0.102 4.218 4.320 0.000 0.000 0.217 16 A C 2.136 179.775 177.584 0.092 0.000 1.186 16 A CA 1.778 53.860 52.037 0.075 0.000 0.624 16 A CB -1.302 17.721 19.000 0.038 0.000 0.822 16 A HN 0.981 nan 8.150 nan 0.000 0.444 17 E N -0.733 119.503 120.200 0.061 0.000 2.097 17 E HA -0.237 4.113 4.350 0.000 0.000 0.196 17 E C 2.148 178.816 176.600 0.114 0.000 1.000 17 E CA 1.683 58.130 56.400 0.079 0.000 0.804 17 E CB -0.101 29.625 29.700 0.045 0.000 0.740 17 E HN 0.616 nan 8.360 nan 0.000 0.454 18 K N 0.150 120.595 120.400 0.074 0.000 2.062 18 K HA -0.085 4.235 4.320 0.000 0.000 0.205 18 K C 2.051 178.674 176.600 0.038 0.000 1.051 18 K CA 0.572 56.889 56.287 0.049 0.000 0.941 18 K CB 0.135 32.649 32.500 0.023 0.000 0.719 18 K HN 0.038 nan 8.250 nan 0.000 0.440 19 I N 0.674 121.274 120.570 0.051 0.000 2.179 19 I HA -0.263 3.907 4.170 0.000 0.000 0.242 19 I C 2.138 178.277 176.117 0.036 0.000 1.088 19 I CA 1.317 62.620 61.300 0.006 0.000 1.357 19 I CB -0.831 37.216 38.000 0.078 0.000 1.051 19 I HN 0.148 nan 8.210 nan 0.000 0.409 20 F N 2.259 122.197 119.950 -0.019 0.000 2.161 20 F HA -0.274 4.253 4.527 0.000 0.000 0.300 20 F C 2.893 178.663 175.800 -0.050 0.000 1.089 20 F CA 1.831 59.818 58.000 -0.022 0.000 1.282 20 F CB -0.254 38.750 39.000 0.006 0.000 1.010 20 F HN 0.168 nan 8.300 nan 0.000 0.485 21 S N -0.680 115.044 115.700 0.040 0.000 2.402 21 S HA -0.025 4.445 4.470 0.000 0.000 0.229 21 S C 2.327 176.845 174.600 -0.137 0.000 1.021 21 S CA 0.903 59.074 58.200 -0.049 0.000 0.974 21 S CB -1.293 61.926 63.200 0.031 0.000 0.800 21 S HN 0.399 nan 8.310 nan 0.000 0.484 22 G N 2.373 111.097 108.800 -0.126 0.000 2.396 22 G HA2 0.083 4.043 3.960 0.000 0.000 0.214 22 G HA3 0.083 4.043 3.960 0.000 0.000 0.214 22 G C 1.474 176.235 174.900 -0.233 0.000 1.166 22 G CA 0.705 45.715 45.100 -0.150 0.000 0.793 22 G HN 0.761 nan 8.290 nan 0.000 0.533 23 I N -2.048 118.356 120.570 -0.277 0.000 3.860 23 I HA 0.328 4.498 4.170 0.000 0.000 0.319 23 I C 1.304 177.172 176.117 -0.415 0.000 1.279 23 I CA 0.129 61.255 61.300 -0.290 0.000 1.220 23 I CB 0.405 38.279 38.000 -0.209 0.000 1.027 23 I HN 0.008 nan 8.210 nan 0.000 0.428 24 V N 0.482 120.047 119.914 -0.582 0.000 3.449 24 V HA 0.117 4.237 4.120 0.000 0.000 0.208 24 V C 2.091 177.866 176.094 -0.532 0.000 1.269 24 V CA 0.171 61.998 62.300 -0.789 0.000 1.301 24 V CB 0.087 31.120 31.823 -1.316 0.000 1.306 24 V HN 0.224 nan 8.190 nan 0.000 0.531 25 L N 0.593 121.529 121.223 -0.479 0.000 2.017 25 L HA -0.121 4.219 4.340 0.000 0.000 0.208 25 L C 1.396 178.173 176.870 -0.154 0.000 1.073 25 L CA 1.714 56.415 54.840 -0.233 0.000 0.745 25 L CB -0.393 41.593 42.059 -0.121 0.000 0.894 25 L HN 0.437 nan 8.230 nan 0.000 0.432 26 D N -1.311 118.995 120.400 -0.158 0.000 2.402 26 D HA 0.026 4.666 4.640 0.000 0.000 0.216 26 D C 1.819 178.032 176.300 -0.145 0.000 1.128 26 D CA 0.119 54.050 54.000 -0.115 0.000 0.833 26 D CB 0.703 41.457 40.800 -0.077 0.000 0.971 26 D HN -0.024 nan 8.370 nan 0.000 0.503 27 V N 1.284 121.090 119.914 -0.180 0.000 2.370 27 V HA -0.271 3.849 4.120 0.000 0.000 0.252 27 V C 1.452 177.462 176.094 -0.140 0.000 1.068 27 V CA 2.065 64.255 62.300 -0.182 0.000 1.061 27 V CB 0.012 31.720 31.823 -0.192 0.000 0.656 27 V HN 0.087 nan 8.190 nan 0.000 0.455 28 D N -0.350 119.993 120.400 -0.096 0.000 2.178 28 D HA -0.111 4.529 4.640 0.000 0.000 0.202 28 D C 2.210 178.462 176.300 -0.080 0.000 0.974 28 D CA 1.936 55.901 54.000 -0.058 0.000 0.841 28 D CB -0.225 40.556 40.800 -0.030 0.000 0.953 28 D HN 0.734 nan 8.370 nan 0.000 0.478 29 T N -2.264 112.229 114.554 -0.101 0.000 3.051 29 T HA 0.074 4.424 4.350 0.000 0.000 0.255 29 T C 2.102 176.682 174.700 -0.200 0.000 1.085 29 T CA 0.099 62.132 62.100 -0.112 0.000 1.109 29 T CB -0.156 68.667 68.868 -0.074 0.000 0.921 29 T HN -0.094 nan 8.240 nan 0.000 0.488 30 V N 1.406 121.162 119.914 -0.263 0.000 2.346 30 V HA 0.057 4.177 4.120 0.000 0.000 0.244 30 V C 2.621 178.434 176.094 -0.468 0.000 1.037 30 V CA 1.188 63.205 62.300 -0.473 0.000 1.029 30 V CB -0.508 31.068 31.823 -0.411 0.000 0.663 30 V HN 0.455 nan 8.190 nan 0.000 0.454 31 I N 0.301 120.672 120.570 -0.332 0.000 2.163 31 I HA -0.182 3.988 4.170 0.000 0.000 0.243 31 I C -0.248 175.691 176.117 -0.298 0.000 1.085 31 I CA 1.753 62.849 61.300 -0.339 0.000 1.347 31 I CB -1.419 36.349 38.000 -0.387 0.000 1.044 31 I HN 0.366 nan 8.210 nan 0.000 0.408 32 P HA -0.152 nan 4.420 nan 0.000 0.218 32 P C 1.297 178.505 177.300 -0.154 0.000 1.149 32 P CA 1.481 64.487 63.100 -0.157 0.000 0.817 32 P CB -0.005 31.634 31.700 -0.100 0.000 0.785 33 K N -1.053 119.216 120.400 -0.217 0.000 2.186 33 K HA 0.122 4.442 4.320 0.000 0.000 0.202 33 K C 2.033 178.532 176.600 -0.168 0.000 1.052 33 K CA 1.094 57.275 56.287 -0.177 0.000 0.965 33 K CB -0.252 32.121 32.500 -0.211 0.000 0.746 33 K HN 0.026 nan 8.250 nan 0.000 0.457 34 A N 1.084 123.730 122.820 -0.292 0.000 1.911 34 A HA 0.223 4.543 4.320 0.000 0.000 0.212 34 A C 1.273 178.782 177.584 -0.125 0.000 1.189 34 A CA 0.887 52.814 52.037 -0.183 0.000 0.639 34 A CB 0.181 19.017 19.000 -0.273 0.000 0.839 34 A HN 0.192 nan 8.150 nan 0.000 0.449 35 A N -0.662 122.054 122.820 -0.174 0.000 3.064 35 A HA 0.498 4.818 4.320 0.000 0.000 0.339 35 A C 0.827 178.326 177.584 -0.142 0.000 1.078 35 A CA 0.504 52.450 52.037 -0.153 0.000 0.869 35 A CB -0.438 18.436 19.000 -0.210 0.000 1.067 35 A HN 0.217 nan 8.150 nan 0.000 0.480 36 T N 0.619 115.118 114.554 -0.090 0.000 2.720 36 T HA -0.126 4.224 4.350 0.000 0.000 0.268 36 T C 1.638 176.307 174.700 -0.051 0.000 1.037 36 T CA 2.750 64.808 62.100 -0.069 0.000 1.144 36 T CB -0.106 68.738 68.868 -0.040 0.000 0.864 36 T HN 0.688 nan 8.240 nan 0.000 0.444 37 G N -0.838 107.940 108.800 -0.036 0.000 3.126 37 G HA2 0.449 4.409 3.960 0.000 0.000 0.224 37 G HA3 0.449 4.409 3.960 0.000 0.000 0.224 37 G C 1.675 176.582 174.900 0.011 0.000 1.142 37 G CA 0.722 45.818 45.100 -0.005 0.000 0.759 37 G HN 0.566 nan 8.290 nan 0.000 0.550 38 A N 0.373 123.174 122.820 -0.032 0.000 1.892 38 A HA 0.009 4.329 4.320 0.000 0.000 0.218 38 A C 0.775 178.470 177.584 0.185 0.000 1.188 38 A CA 0.863 52.899 52.037 -0.002 0.000 0.631 38 A CB -0.413 18.492 19.000 -0.159 0.000 0.822 38 A HN 0.251 nan 8.150 nan 0.000 0.447 39 Y N -1.019 119.274 120.300 -0.012 0.000 2.361 39 Y HA 0.421 4.971 4.550 0.000 0.000 0.332 39 Y C 1.179 177.075 175.900 -0.007 0.000 1.101 39 Y CA -1.418 56.677 58.100 -0.009 0.000 1.137 39 Y CB 1.442 39.891 38.460 -0.018 0.000 1.207 39 Y HN 0.261 nan 8.280 nan 0.000 0.463 40 K N 1.182 121.668 120.400 0.143 0.000 2.098 40 K HA 0.055 4.375 4.320 0.000 0.000 0.203 40 K C -0.208 176.428 176.600 0.059 0.000 1.051 40 K CA 1.104 57.435 56.287 0.073 0.000 0.957 40 K CB 0.294 32.816 32.500 0.037 0.000 0.738 40 K HN 0.716 nan 8.250 nan 0.000 0.447 41 S N -1.140 114.582 115.700 0.036 0.000 2.567 41 S HA 0.481 4.951 4.470 0.000 0.000 0.270 41 S C -1.198 173.383 174.600 -0.031 0.000 1.152 41 S CA -1.090 57.121 58.200 0.018 0.000 0.835 41 S CB 2.188 65.387 63.200 -0.002 0.000 1.115 41 S HN -0.112 nan 8.310 nan 0.000 0.459 42 V N 0.702 120.612 119.914 -0.006 0.000 2.524 42 V HA 0.539 4.659 4.120 0.000 0.000 0.297 42 V C -0.797 175.286 176.094 -0.018 0.000 1.035 42 V CA -0.662 61.617 62.300 -0.035 0.000 0.867 42 V CB 1.319 33.162 31.823 0.033 0.000 1.004 42 V HN 0.965 nan 8.190 nan 0.000 0.426 43 E N 3.037 123.218 120.200 -0.032 0.000 2.146 43 E HA 0.553 4.903 4.350 0.000 0.000 0.282 43 E C -1.067 175.524 176.600 -0.015 0.000 0.989 43 E CA -0.554 55.835 56.400 -0.019 0.000 0.799 43 E CB 2.376 32.063 29.700 -0.021 0.000 1.088 43 E HN 0.520 nan 8.360 nan 0.000 0.397 44 V N 4.441 124.352 119.914 -0.005 0.000 2.347 44 V HA 0.206 4.326 4.120 0.000 0.000 0.280 44 V C -0.129 175.965 176.094 0.000 0.000 1.021 44 V CA -0.723 61.577 62.300 0.000 0.000 0.847 44 V CB 1.080 32.906 31.823 0.006 0.000 0.990 44 V HN 0.567 nan 8.190 nan 0.000 0.444 45 K N 4.275 124.675 120.400 0.001 0.000 2.414 45 K HA 0.692 5.012 4.320 0.000 0.000 0.251 45 K C 0.313 176.916 176.600 0.005 0.000 1.037 45 K CA -0.121 56.166 56.287 0.001 0.000 0.980 45 K CB 1.570 34.069 32.500 -0.003 0.000 1.280 45 K HN 1.032 nan 8.250 nan 0.000 0.451 46 G N 1.900 110.704 108.800 0.007 0.000 2.371 46 G HA2 -0.171 3.789 3.960 0.000 0.000 0.663 46 G HA3 -0.171 3.789 3.960 0.000 0.000 0.663 46 G C -0.531 174.378 174.900 0.014 0.000 1.311 46 G CA -0.560 44.547 45.100 0.011 0.000 0.985 46 G HN 0.589 nan 8.290 nan 0.000 0.566 47 D N -1.005 119.406 120.400 0.018 0.000 2.349 47 D HA 0.413 5.053 4.640 0.000 0.000 0.214 47 D C 1.729 178.044 176.300 0.026 0.000 1.063 47 D CA 1.174 55.186 54.000 0.019 0.000 0.847 47 D CB 0.261 41.072 40.800 0.019 0.000 0.933 47 D HN 2.189 nan 8.370 nan 0.000 0.513 48 G N -0.923 107.899 108.800 0.038 0.000 2.238 48 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 48 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 48 G C 0.699 175.657 174.900 0.096 0.000 0.996 48 G CA -0.036 45.099 45.100 0.058 0.000 0.632 48 G HN 0.773 nan 8.290 nan 0.000 0.503 49 G N 0.352 109.194 108.800 0.071 0.000 2.525 49 G HA2 0.707 4.667 3.960 0.000 0.000 0.287 49 G HA3 0.707 4.667 3.960 0.000 0.000 0.287 49 G C 0.786 175.713 174.900 0.045 0.000 1.350 49 G CA 0.418 45.562 45.100 0.072 0.000 1.039 49 G HN 1.581 nan 8.290 nan 0.000 0.513 50 A N -1.793 121.041 122.820 0.023 0.000 2.565 50 A HA 0.475 4.795 4.320 0.000 0.000 0.237 50 A C 1.641 179.222 177.584 -0.004 0.000 1.053 50 A CA 1.543 53.575 52.037 -0.007 0.000 0.755 50 A CB -0.542 18.452 19.000 -0.010 0.000 0.980 50 A HN 2.570 nan 8.150 nan 0.000 0.506 51 G N 1.595 110.385 108.800 -0.016 0.000 2.241 51 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 51 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 51 G C 0.563 175.460 174.900 -0.004 0.000 0.998 51 G CA 0.461 45.555 45.100 -0.011 0.000 0.621 51 G HN 1.266 nan 8.290 nan 0.000 0.519 52 T N 1.090 115.648 114.554 0.007 0.000 2.928 52 T HA 0.447 4.797 4.350 0.000 0.000 0.305 52 T C 0.150 174.857 174.700 0.011 0.000 1.035 52 T CA 0.596 62.706 62.100 0.017 0.000 1.145 52 T CB 2.035 70.926 68.868 0.039 0.000 0.963 52 T HN 0.644 nan 8.240 nan 0.000 0.545 53 V N 5.003 124.922 119.914 0.007 0.000 2.531 53 V HA 0.459 4.579 4.120 0.000 0.000 0.301 53 V C -0.027 176.067 176.094 -0.000 0.000 1.034 53 V CA -0.893 61.407 62.300 0.000 0.000 0.865 53 V CB 1.900 33.719 31.823 -0.008 0.000 0.995 53 V HN 0.735 nan 8.190 nan 0.000 0.424 54 R N 4.700 125.198 120.500 -0.002 0.000 2.387 54 R HA 0.649 4.989 4.340 0.000 0.000 0.314 54 R C -1.071 175.205 176.300 -0.041 0.000 0.958 54 R CA -0.595 55.495 56.100 -0.016 0.000 0.846 54 R CB 2.148 32.444 30.300 -0.007 0.000 1.147 54 R HN 0.606 nan 8.270 nan 0.000 0.447 55 I N 5.368 125.907 120.570 -0.051 0.000 2.306 55 I HA 0.295 4.465 4.170 0.000 0.000 0.288 55 I C -0.127 175.924 176.117 -0.110 0.000 1.036 55 I CA -0.325 60.935 61.300 -0.066 0.000 1.221 55 I CB 0.796 38.768 38.000 -0.047 0.000 1.385 55 I HN 0.396 nan 8.210 nan 0.000 0.472 56 I N 5.643 126.117 120.570 -0.159 0.000 2.412 56 I HA 0.376 4.546 4.170 0.000 0.000 0.296 56 I C -0.121 175.866 176.117 -0.217 0.000 0.987 56 I CA -0.219 60.909 61.300 -0.287 0.000 1.180 56 I CB 1.924 39.646 38.000 -0.463 0.000 1.340 56 I HN 0.442 nan 8.210 nan 0.000 0.455 57 T N 6.604 121.034 114.554 -0.208 0.000 2.841 57 T HA 0.590 4.940 4.350 0.000 0.000 0.285 57 T C -0.338 174.313 174.700 -0.080 0.000 0.991 57 T CA -0.519 61.515 62.100 -0.109 0.000 0.966 57 T CB 1.336 70.168 68.868 -0.061 0.000 0.962 57 T HN 0.104 nan 8.240 nan 0.000 0.438 58 L N 3.921 125.126 121.223 -0.031 0.000 2.400 58 L HA 0.568 4.908 4.340 0.000 0.000 0.264 58 L C -2.077 174.816 176.870 0.038 0.000 1.061 58 L CA -2.268 52.593 54.840 0.036 0.000 0.799 58 L CB -0.157 41.942 42.059 0.066 0.000 1.240 58 L HN 0.364 nan 8.230 nan 0.000 0.461 59 P HA 0.044 nan 4.420 nan 0.000 0.269 59 P C 0.259 177.578 177.300 0.031 0.000 1.217 59 P CA -0.119 63.006 63.100 0.041 0.000 0.783 59 P CB 0.464 32.193 31.700 0.047 0.000 0.898 60 E N 1.069 121.283 120.200 0.022 0.000 2.086 60 E HA -0.208 4.142 4.350 0.000 0.000 0.200 60 E C 2.052 178.661 176.600 0.015 0.000 1.012 60 E CA 1.838 58.247 56.400 0.015 0.000 0.812 60 E CB -0.689 29.018 29.700 0.012 0.000 0.743 60 E HN 0.676 nan 8.360 nan 0.000 0.453 61 G N 0.697 109.509 108.800 0.020 0.000 2.572 61 G HA2 -0.102 3.859 3.960 0.000 0.000 0.216 61 G HA3 -0.102 3.859 3.960 0.000 0.000 0.216 61 G C 0.606 175.519 174.900 0.022 0.000 1.133 61 G CA -0.011 45.099 45.100 0.018 0.000 0.791 61 G HN 0.082 nan 8.290 nan 0.000 0.538 62 S N 1.501 117.222 115.700 0.036 0.000 2.559 62 S HA 0.133 4.603 4.470 0.000 0.000 0.282 62 S C -1.096 173.518 174.600 0.023 0.000 1.336 62 S CA -0.592 57.642 58.200 0.057 0.000 1.037 62 S CB 1.276 64.527 63.200 0.085 0.000 0.853 62 S HN 0.056 nan 8.310 nan 0.000 0.523 63 P HA 0.049 nan 4.420 nan 0.000 0.217 63 P C -0.075 177.160 177.300 -0.108 0.000 1.150 63 P CA 1.043 64.067 63.100 -0.127 0.000 0.832 63 P CB 0.094 31.569 31.700 -0.376 0.000 0.787 64 I N -0.542 120.021 120.570 -0.012 0.000 2.362 64 I HA 0.137 4.307 4.170 0.000 0.000 0.289 64 I C 1.418 177.557 176.117 0.037 0.000 0.994 64 I CA -0.187 61.127 61.300 0.022 0.000 1.158 64 I CB 1.854 39.914 38.000 0.099 0.000 1.315 64 I HN -0.101 nan 8.210 nan 0.000 0.451 65 T N 0.285 114.844 114.554 0.008 0.000 3.023 65 T HA 0.100 4.450 4.350 0.000 0.000 0.249 65 T C 0.643 175.335 174.700 -0.013 0.000 1.050 65 T CA 0.400 62.502 62.100 0.004 0.000 1.088 65 T CB 0.188 69.054 68.868 -0.003 0.000 0.946 65 T HN 0.626 nan 8.240 nan 0.000 0.480 66 T N 0.785 115.327 114.554 -0.020 0.000 2.952 66 T HA 0.695 5.045 4.350 0.000 0.000 0.305 66 T C -0.758 173.921 174.700 -0.036 0.000 1.064 66 T CA -1.051 61.026 62.100 -0.038 0.000 1.008 66 T CB 1.940 70.788 68.868 -0.034 0.000 1.078 66 T HN 0.594 nan 8.240 nan 0.000 0.459 67 M N 0.494 120.061 119.600 -0.056 0.000 2.421 67 M HA 0.664 5.144 4.480 0.000 0.000 0.287 67 M C -1.712 174.555 176.300 -0.055 0.000 1.183 67 M CA -0.652 54.622 55.300 -0.043 0.000 0.916 67 M CB 2.432 35.016 32.600 -0.026 0.000 1.701 67 M HN 0.461 nan 8.290 nan 0.000 0.470 68 T N 2.598 117.129 114.554 -0.037 0.000 2.770 68 T HA 0.650 5.000 4.350 0.000 0.000 0.283 68 T C -0.768 173.919 174.700 -0.022 0.000 0.988 68 T CA -0.514 61.565 62.100 -0.034 0.000 0.957 68 T CB 1.554 70.405 68.868 -0.028 0.000 0.930 68 T HN 0.534 nan 8.240 nan 0.000 0.443 69 V N 4.070 123.973 119.914 -0.017 0.000 2.487 69 V HA 0.540 4.660 4.120 0.000 0.000 0.298 69 V C 0.113 176.206 176.094 -0.002 0.000 1.028 69 V CA -1.031 61.268 62.300 -0.003 0.000 0.860 69 V CB 1.764 33.599 31.823 0.021 0.000 0.991 69 V HN 0.720 nan 8.190 nan 0.000 0.427 70 R N 2.508 122.997 120.500 -0.019 0.000 2.346 70 R HA 0.524 4.864 4.340 0.000 0.000 0.311 70 R C -0.447 175.816 176.300 -0.061 0.000 0.983 70 R CA -0.354 55.728 56.100 -0.030 0.000 0.880 70 R CB 1.353 31.629 30.300 -0.039 0.000 1.100 70 R HN 0.739 nan 8.270 nan 0.000 0.453 71 T N 3.799 118.319 114.554 -0.055 0.000 2.761 71 T HA 0.085 4.435 4.350 0.000 0.000 0.296 71 T C 0.208 174.816 174.700 -0.153 0.000 0.934 71 T CA -0.416 61.596 62.100 -0.146 0.000 1.091 71 T CB 0.972 69.813 68.868 -0.045 0.000 0.896 71 T HN 0.557 nan 8.240 nan 0.000 0.515 72 D N 1.677 121.942 120.400 -0.225 0.000 2.277 72 D HA 0.301 4.941 4.640 0.000 0.000 0.209 72 D C 0.661 176.888 176.300 -0.122 0.000 0.970 72 D CA 0.356 54.266 54.000 -0.149 0.000 0.874 72 D CB 0.531 41.240 40.800 -0.152 0.000 0.982 72 D HN 0.635 nan 8.370 nan 0.000 0.504 73 A N 0.339 123.052 122.820 -0.178 0.000 2.582 73 A HA 0.512 4.832 4.320 0.000 0.000 0.297 73 A C -1.440 176.104 177.584 -0.067 0.000 1.059 73 A CA -0.611 51.377 52.037 -0.083 0.000 0.705 73 A CB 1.441 20.422 19.000 -0.032 0.000 1.279 73 A HN -0.108 nan 8.150 nan 0.000 0.404 74 V N 1.998 121.951 119.914 0.066 0.000 2.588 74 V HA 0.635 4.755 4.120 0.000 0.000 0.304 74 V C -0.520 175.685 176.094 0.184 0.000 1.042 74 V CA -0.850 61.583 62.300 0.222 0.000 0.877 74 V CB 2.070 34.060 31.823 0.278 0.000 0.996 74 V HN 0.833 nan 8.190 nan 0.000 0.425 75 N N 2.937 121.766 118.700 0.215 0.000 2.573 75 N HA 0.343 5.083 4.740 0.000 0.000 0.262 75 N C 0.561 176.100 175.510 0.047 0.000 1.029 75 N CA -0.442 52.669 53.050 0.101 0.000 0.882 75 N CB 1.811 40.321 38.487 0.038 0.000 1.204 75 N HN 0.641 nan 8.380 nan 0.000 0.519 76 K N 1.141 121.600 120.400 0.099 0.000 2.097 76 K HA -0.045 4.275 4.320 0.000 0.000 0.206 76 K C 1.002 177.553 176.600 -0.082 0.000 1.049 76 K CA 1.116 57.462 56.287 0.099 0.000 0.933 76 K CB 0.419 33.009 32.500 0.149 0.000 0.717 76 K HN 0.511 nan 8.250 nan 0.000 0.442 77 E N 0.292 120.454 120.200 -0.063 0.000 2.158 77 E HA -0.068 4.282 4.350 0.000 0.000 0.191 77 E C 1.846 178.363 176.600 -0.138 0.000 0.982 77 E CA 0.859 57.212 56.400 -0.079 0.000 0.823 77 E CB 0.058 29.737 29.700 -0.035 0.000 0.766 77 E HN 0.281 nan 8.360 nan 0.000 0.468 78 A N 1.048 123.776 122.820 -0.154 0.000 2.169 78 A HA 0.104 4.424 4.320 0.000 0.000 0.212 78 A C 1.182 178.596 177.584 -0.283 0.000 1.153 78 A CA -0.022 51.920 52.037 -0.158 0.000 0.756 78 A CB -0.382 18.566 19.000 -0.088 0.000 0.813 78 A HN 0.295 nan 8.150 nan 0.000 0.471 79 L N 0.033 120.903 121.223 -0.588 0.000 3.597 79 L HA -0.194 4.146 4.340 0.000 0.000 0.440 79 L C 0.235 176.759 176.870 -0.576 0.000 1.277 79 L CA 0.233 54.348 54.840 -1.209 0.000 0.852 79 L CB -2.818 38.816 42.059 -0.709 0.000 1.708 79 L HN 0.582 nan 8.230 nan 0.000 0.885 80 S N -0.996 114.578 115.700 -0.210 0.000 2.568 80 S HA 0.804 5.274 4.470 0.000 0.000 0.302 80 S C -1.017 173.844 174.600 0.433 0.000 1.082 80 S CA -0.732 57.565 58.200 0.162 0.000 1.009 80 S CB 3.026 66.280 63.200 0.090 0.000 1.069 80 S HN 0.269 nan 8.310 nan 0.000 0.500 81 Y N 0.814 121.271 120.300 0.263 0.000 2.401 81 Y HA 0.484 5.035 4.550 0.000 0.000 0.330 81 Y C -1.907 174.054 175.900 0.102 0.000 1.071 81 Y CA -0.700 57.520 58.100 0.199 0.000 1.049 81 Y CB 1.762 40.333 38.460 0.184 0.000 1.239 81 Y HN 0.798 nan 8.280 nan 0.000 0.437 82 D N 4.036 124.219 120.400 -0.361 0.000 2.375 82 D HA 0.556 5.196 4.640 0.000 0.000 0.247 82 D C -1.089 174.862 176.300 -0.581 0.000 1.061 82 D CA -0.160 53.617 54.000 -0.373 0.000 0.834 82 D CB 2.053 42.725 40.800 -0.213 0.000 1.247 82 D HN 0.542 nan 8.370 nan 0.000 0.489 83 S N 0.247 115.693 115.700 -0.423 0.000 2.570 83 S HA 0.731 5.201 4.470 0.000 0.000 0.270 83 S C -0.850 173.637 174.600 -0.189 0.000 1.149 83 S CA -0.712 57.307 58.200 -0.301 0.000 0.837 83 S CB 2.121 65.208 63.200 -0.189 0.000 1.124 83 S HN 0.180 nan 8.310 nan 0.000 0.465 84 T N 1.520 116.001 114.554 -0.121 0.000 2.881 84 T HA 0.537 4.887 4.350 0.000 0.000 0.290 84 T C -0.664 174.013 174.700 -0.039 0.000 1.000 84 T CA -0.576 61.476 62.100 -0.080 0.000 0.978 84 T CB 1.478 70.304 68.868 -0.069 0.000 0.997 84 T HN 0.655 nan 8.240 nan 0.000 0.443 85 V N 5.022 124.924 119.914 -0.022 0.000 2.455 85 V HA 0.277 4.397 4.120 0.000 0.000 0.273 85 V C 1.211 177.303 176.094 -0.003 0.000 1.045 85 V CA -0.093 62.204 62.300 -0.005 0.000 0.976 85 V CB 0.248 32.078 31.823 0.011 0.000 0.993 85 V HN 0.931 nan 8.190 nan 0.000 0.475 86 I N -0.303 120.261 120.570 -0.009 0.000 4.227 86 I HA 0.593 4.763 4.170 0.000 0.000 0.334 86 I C 0.194 176.304 176.117 -0.012 0.000 1.341 86 I CA 0.224 61.518 61.300 -0.010 0.000 1.123 86 I CB 0.931 38.921 38.000 -0.016 0.000 1.097 86 I HN 0.543 nan 8.210 nan 0.000 0.399 87 D N 0.167 120.558 120.400 -0.015 0.000 2.639 87 D HA 0.658 5.298 4.640 0.000 0.000 0.271 87 D C -0.536 175.751 176.300 -0.022 0.000 1.254 87 D CA 0.795 54.784 54.000 -0.018 0.000 0.810 87 D CB 2.261 43.050 40.800 -0.018 0.000 1.351 87 D HN 0.425 nan 8.370 nan 0.000 0.427 88 G N 0.809 109.595 108.800 -0.024 0.000 2.459 88 G HA2 0.063 4.023 3.960 0.000 0.000 0.685 88 G HA3 0.063 4.023 3.960 0.000 0.000 0.685 88 G C 0.186 175.068 174.900 -0.030 0.000 1.303 88 G CA 0.296 45.380 45.100 -0.026 0.000 0.907 88 G HN 0.571 nan 8.290 nan 0.000 0.632 89 D N -0.448 119.935 120.400 -0.028 0.000 2.348 89 D HA -0.054 4.586 4.640 0.000 0.000 0.216 89 D C 2.164 178.437 176.300 -0.045 0.000 0.970 89 D CA 0.856 54.835 54.000 -0.035 0.000 0.889 89 D CB 0.074 40.857 40.800 -0.029 0.000 0.912 89 D HN 0.638 nan 8.370 nan 0.000 0.524 90 I N 0.026 120.578 120.570 -0.030 0.000 2.423 90 I HA -0.213 3.957 4.170 0.000 0.000 0.254 90 I C 1.634 177.716 176.117 -0.059 0.000 1.151 90 I CA 0.965 62.253 61.300 -0.020 0.000 1.421 90 I CB 0.093 38.103 38.000 0.017 0.000 1.079 90 I HN 0.011 nan 8.210 nan 0.000 0.431 91 L N 0.755 121.929 121.223 -0.081 0.000 2.610 91 L HA 0.047 4.387 4.340 0.000 0.000 0.232 91 L C 1.171 177.874 176.870 -0.278 0.000 1.149 91 L CA -0.143 54.607 54.840 -0.150 0.000 0.872 91 L CB -0.583 41.414 42.059 -0.102 0.000 0.992 91 L HN 0.304 nan 8.230 nan 0.000 0.447 92 L N -1.041 120.065 121.223 -0.196 0.000 7.010 92 L HA -0.326 4.014 4.340 0.000 0.000 0.053 92 L C 1.526 178.335 176.870 -0.101 0.000 1.604 92 L CA 0.885 55.627 54.840 -0.163 0.000 1.640 92 L CB -1.644 40.267 42.059 -0.247 0.000 2.749 92 L HN 0.229 nan 8.230 nan 0.000 1.088 93 G N -1.283 107.545 108.800 0.047 0.000 2.777 93 G HA2 0.217 4.177 3.960 0.000 0.000 0.211 93 G HA3 0.217 4.177 3.960 0.000 0.000 0.211 93 G C 0.641 175.640 174.900 0.165 0.000 1.149 93 G CA 0.989 46.174 45.100 0.142 0.000 0.785 93 G HN 0.705 nan 8.290 nan 0.000 0.536 94 F N -1.802 118.153 119.950 0.008 0.000 2.975 94 F HA 0.505 5.032 4.527 0.000 0.000 0.366 94 F C 0.104 175.925 175.800 0.035 0.000 1.071 94 F CA -1.327 56.683 58.000 0.016 0.000 1.102 94 F CB 0.202 39.205 39.000 0.006 0.000 1.176 94 F HN -0.201 nan 8.300 nan 0.000 0.545 95 I N 2.768 123.070 120.570 -0.447 0.000 2.396 95 I HA 0.136 4.306 4.170 0.000 0.000 0.289 95 I C 0.887 176.984 176.117 -0.033 0.000 1.056 95 I CA 0.112 61.291 61.300 -0.201 0.000 1.365 95 I CB 1.290 39.139 38.000 -0.252 0.000 1.407 95 I HN 0.249 nan 8.210 nan 0.000 0.509 96 E N 3.540 123.778 120.200 0.063 0.000 2.046 96 E HA -0.083 4.267 4.350 0.000 0.000 0.190 96 E C 0.304 176.938 176.600 0.057 0.000 0.982 96 E CA 0.969 57.406 56.400 0.062 0.000 0.800 96 E CB 0.192 29.942 29.700 0.084 0.000 0.756 96 E HN 0.766 nan 8.360 nan 0.000 0.449 97 S N -0.605 115.161 115.700 0.111 0.000 2.552 97 S HA 0.436 4.906 4.470 0.000 0.000 0.272 97 S C -1.086 173.597 174.600 0.138 0.000 1.150 97 S CA -0.962 57.298 58.200 0.100 0.000 0.849 97 S CB 0.905 64.151 63.200 0.076 0.000 1.113 97 S HN 0.099 nan 8.310 nan 0.000 0.458 98 I N 1.878 122.484 120.570 0.061 0.000 2.371 98 I HA 0.376 4.546 4.170 0.000 0.000 0.282 98 I C 0.202 176.273 176.117 -0.077 0.000 1.031 98 I CA -0.280 60.997 61.300 -0.038 0.000 1.180 98 I CB 1.260 39.243 38.000 -0.029 0.000 1.336 98 I HN 0.759 nan 8.210 nan 0.000 0.467 99 E N 6.098 126.249 120.200 -0.081 0.000 2.194 99 E HA 0.303 4.653 4.350 0.000 0.000 0.284 99 E C -0.585 175.900 176.600 -0.192 0.000 1.035 99 E CA -0.311 56.037 56.400 -0.087 0.000 0.836 99 E CB 1.104 30.853 29.700 0.082 0.000 1.070 99 E HN 0.641 nan 8.360 nan 0.000 0.401 100 T N 1.739 116.128 114.554 -0.275 0.000 2.887 100 T HA 0.420 4.770 4.350 0.000 0.000 0.288 100 T C -0.694 173.759 174.700 -0.411 0.000 1.021 100 T CA -0.884 61.080 62.100 -0.225 0.000 1.000 100 T CB 1.408 70.218 68.868 -0.098 0.000 1.034 100 T HN 0.450 nan 8.240 nan 0.000 0.467 101 H N 2.362 121.428 119.070 -0.007 0.000 2.840 101 H HA 0.452 5.008 4.556 0.000 0.000 0.340 101 H C -1.059 174.301 175.328 0.053 0.000 1.004 101 H CA -0.601 55.456 56.048 0.014 0.000 1.288 101 H CB 1.926 31.687 29.762 -0.002 0.000 1.607 101 H HN 0.635 nan 8.280 nan 0.000 0.522 102 M N 3.570 123.291 119.600 0.202 0.000 2.465 102 M HA 0.487 4.967 4.480 0.000 0.000 0.316 102 M C -1.583 174.840 176.300 0.205 0.000 1.121 102 M CA -0.973 54.447 55.300 0.200 0.000 0.934 102 M CB 2.245 34.994 32.600 0.249 0.000 1.692 102 M HN 0.381 nan 8.290 nan 0.000 0.444 103 V N 5.112 125.117 119.914 0.153 0.000 2.760 103 V HA 0.635 4.755 4.120 0.000 0.000 0.309 103 V C -1.534 174.627 176.094 0.112 0.000 1.077 103 V CA -0.510 61.861 62.300 0.118 0.000 0.910 103 V CB 2.504 34.364 31.823 0.061 0.000 1.008 103 V HN 0.677 nan 8.190 nan 0.000 0.424 104 V N 7.016 126.992 119.914 0.103 0.000 2.347 104 V HA 0.559 4.679 4.120 0.000 0.000 0.280 104 V C -0.010 176.108 176.094 0.040 0.000 1.021 104 V CA -0.365 62.001 62.300 0.109 0.000 0.847 104 V CB 1.409 33.342 31.823 0.184 0.000 0.990 104 V HN 0.891 nan 8.190 nan 0.000 0.444 105 V N 4.764 124.701 119.914 0.039 0.000 2.581 105 V HA 0.794 4.914 4.120 0.000 0.000 0.303 105 V C -2.505 173.602 176.094 0.022 0.000 1.041 105 V CA -2.331 59.978 62.300 0.015 0.000 0.907 105 V CB 2.110 33.938 31.823 0.008 0.000 0.994 105 V HN 0.669 nan 8.190 nan 0.000 0.442 106 P HA 0.400 nan 4.420 nan 0.000 0.276 106 P C -0.397 176.910 177.300 0.013 0.000 1.244 106 P CA 0.066 63.175 63.100 0.016 0.000 0.801 106 P CB 1.066 32.771 31.700 0.007 0.000 1.006 107 T N 0.510 115.074 114.554 0.016 0.000 2.908 107 T HA 0.411 4.761 4.350 0.000 0.000 0.290 107 T C 1.447 176.153 174.700 0.010 0.000 1.034 107 T CA -0.069 62.038 62.100 0.012 0.000 1.010 107 T CB 1.584 70.461 68.868 0.015 0.000 1.068 107 T HN 0.339 nan 8.240 nan 0.000 0.481 108 A N 1.691 124.514 122.820 0.006 0.000 1.997 108 A HA -0.169 4.151 4.320 0.000 0.000 0.221 108 A C 1.756 179.344 177.584 0.006 0.000 1.172 108 A CA 2.289 54.329 52.037 0.005 0.000 0.645 108 A CB -0.665 18.337 19.000 0.003 0.000 0.813 108 A HN 0.907 nan 8.150 nan 0.000 0.454 109 D N -2.305 118.100 120.400 0.008 0.000 2.363 109 D HA 0.274 4.914 4.640 0.000 0.000 0.226 109 D C 1.168 177.475 176.300 0.011 0.000 1.020 109 D CA 0.977 54.983 54.000 0.009 0.000 0.892 109 D CB -0.676 40.130 40.800 0.010 0.000 0.900 109 D HN 0.886 nan 8.370 nan 0.000 0.531 110 G N -1.172 107.635 108.800 0.012 0.000 2.176 110 G HA2 -0.160 3.800 3.960 0.000 0.000 0.253 110 G HA3 -0.160 3.800 3.960 0.000 0.000 0.253 110 G C 0.633 175.546 174.900 0.021 0.000 0.979 110 G CA 0.139 45.247 45.100 0.014 0.000 0.641 110 G HN 0.812 nan 8.290 nan 0.000 0.530 111 G N -0.474 108.341 108.800 0.026 0.000 2.641 111 G HA2 0.878 4.838 3.960 0.000 0.000 0.239 111 G HA3 0.878 4.838 3.960 0.000 0.000 0.239 111 G C 0.216 175.144 174.900 0.045 0.000 1.402 111 G CA 0.743 45.866 45.100 0.038 0.000 1.046 111 G HN 1.804 nan 8.290 nan 0.000 0.565 112 S N -1.953 113.784 115.700 0.062 0.000 2.596 112 S HA 0.662 5.132 4.470 0.000 0.000 0.270 112 S C -1.247 173.393 174.600 0.065 0.000 1.155 112 S CA -0.789 57.453 58.200 0.069 0.000 0.827 112 S CB 1.608 64.868 63.200 0.099 0.000 1.130 112 S HN 0.540 nan 8.310 nan 0.000 0.467 113 I N 1.431 122.030 120.570 0.049 0.000 2.436 113 I HA 0.387 4.557 4.170 0.000 0.000 0.289 113 I C -0.543 175.598 176.117 0.040 0.000 1.010 113 I CA -0.475 60.838 61.300 0.022 0.000 1.098 113 I CB 2.341 40.341 38.000 0.001 0.000 1.266 113 I HN 0.647 nan 8.210 nan 0.000 0.434 114 T N 6.273 120.839 114.554 0.019 0.000 2.738 114 T HA 0.308 4.658 4.350 0.000 0.000 0.298 114 T C -0.219 174.482 174.700 0.001 0.000 0.962 114 T CA -0.622 61.513 62.100 0.058 0.000 0.972 114 T CB 0.243 69.187 68.868 0.127 0.000 0.928 114 T HN 0.386 nan 8.240 nan 0.000 0.474 115 K N 3.140 123.558 120.400 0.031 0.000 2.293 115 K HA 0.474 4.794 4.320 0.000 0.000 0.267 115 K C -0.324 176.297 176.600 0.035 0.000 1.010 115 K CA -0.627 55.665 56.287 0.009 0.000 0.875 115 K CB 1.269 33.772 32.500 0.005 0.000 1.106 115 K HN 0.392 nan 8.250 nan 0.000 0.450 116 T N 1.644 116.209 114.554 0.019 0.000 2.823 116 T HA 0.293 4.643 4.350 0.000 0.000 0.279 116 T C -0.292 174.416 174.700 0.014 0.000 0.998 116 T CA -0.567 61.559 62.100 0.044 0.000 0.994 116 T CB 1.553 70.453 68.868 0.054 0.000 0.960 116 T HN 0.329 nan 8.240 nan 0.000 0.448 117 T N 2.662 117.241 114.554 0.042 0.000 2.792 117 T HA 0.677 5.027 4.350 0.000 0.000 0.280 117 T C -0.325 174.382 174.700 0.011 0.000 0.990 117 T CA -0.579 61.533 62.100 0.020 0.000 0.960 117 T CB 1.186 70.075 68.868 0.036 0.000 0.939 117 T HN 0.755 nan 8.240 nan 0.000 0.439 118 A N 3.916 126.698 122.820 -0.063 0.000 2.318 118 A HA 0.840 5.160 4.320 0.000 0.000 0.324 118 A C -0.522 176.826 177.584 -0.392 0.000 1.170 118 A CA -0.724 51.160 52.037 -0.255 0.000 0.810 118 A CB 0.431 19.230 19.000 -0.335 0.000 1.198 118 A HN 0.871 nan 8.150 nan 0.000 0.484 119 I N 2.219 122.521 120.570 -0.447 0.000 2.410 119 I HA 0.311 4.481 4.170 0.000 0.000 0.286 119 I C -1.331 174.430 176.117 -0.594 0.000 1.009 119 I CA -0.205 60.844 61.300 -0.418 0.000 1.111 119 I CB 1.472 39.335 38.000 -0.228 0.000 1.262 119 I HN 0.558 nan 8.210 nan 0.000 0.443 120 F N 4.484 124.322 119.950 -0.187 0.000 2.371 120 F HA 0.329 4.856 4.527 0.000 0.000 0.363 120 F C 0.671 176.342 175.800 -0.215 0.000 1.122 120 F CA -0.509 57.406 58.000 -0.142 0.000 1.129 120 F CB 0.328 39.304 39.000 -0.039 0.000 1.173 120 F HN 0.373 nan 8.300 nan 0.000 0.489 121 H N 2.169 121.337 119.070 0.163 0.000 2.652 121 H HA 0.301 4.857 4.556 0.000 0.000 0.298 121 H C 0.264 175.669 175.328 0.129 0.000 1.076 121 H CA -0.226 55.894 56.048 0.119 0.000 1.360 121 H CB 1.221 31.023 29.762 0.066 0.000 1.421 121 H HN 0.630 nan 8.280 nan 0.000 0.464 122 T N 0.510 115.207 114.554 0.238 0.000 2.924 122 T HA 0.387 4.737 4.350 0.000 0.000 0.291 122 T C -0.026 174.786 174.700 0.188 0.000 1.045 122 T CA -1.264 60.976 62.100 0.233 0.000 1.015 122 T CB 2.105 71.150 68.868 0.295 0.000 1.103 122 T HN 0.337 nan 8.240 nan 0.000 0.496 123 K N 1.857 122.368 120.400 0.186 0.000 2.349 123 K HA 0.471 4.791 4.320 0.000 0.000 0.288 123 K C 1.237 177.893 176.600 0.094 0.000 1.058 123 K CA 0.468 56.830 56.287 0.125 0.000 0.953 123 K CB 0.376 32.946 32.500 0.115 0.000 0.997 123 K HN 1.095 nan 8.250 nan 0.000 0.477 124 G N 3.603 112.444 108.800 0.069 0.000 2.547 124 G HA2 -0.295 3.665 3.960 0.000 0.000 0.271 124 G HA3 -0.295 3.665 3.960 0.000 0.000 0.271 124 G C -0.077 174.849 174.900 0.044 0.000 1.209 124 G CA 0.042 45.168 45.100 0.044 0.000 0.959 124 G HN 0.695 nan 8.290 nan 0.000 0.563 125 D N 1.944 122.355 120.400 0.018 0.000 2.336 125 D HA 0.478 5.119 4.640 0.000 0.000 0.228 125 D C 1.259 177.556 176.300 -0.005 0.000 1.120 125 D CA 0.838 54.845 54.000 0.013 0.000 0.839 125 D CB -0.167 40.632 40.800 -0.002 0.000 0.932 125 D HN 0.872 nan 8.370 nan 0.000 0.509 126 A N 0.524 123.340 122.820 -0.007 0.000 2.488 126 A HA 0.293 4.613 4.320 0.000 0.000 0.249 126 A C 0.335 177.921 177.584 0.005 0.000 1.083 126 A CA -0.091 51.895 52.037 -0.087 0.000 0.768 126 A CB 0.496 19.398 19.000 -0.163 0.000 1.017 126 A HN 0.024 nan 8.150 nan 0.000 0.496 127 V N 4.021 123.902 119.914 -0.056 0.000 2.483 127 V HA 0.248 4.368 4.120 0.000 0.000 0.295 127 V C 0.183 176.306 176.094 0.049 0.000 1.035 127 V CA -0.598 61.705 62.300 0.004 0.000 0.896 127 V CB 1.673 33.479 31.823 -0.029 0.000 0.986 127 V HN 0.624 nan 8.190 nan 0.000 0.447 128 V N 7.593 127.525 119.914 0.029 0.000 2.455 128 V HA 0.211 4.331 4.120 0.000 0.000 0.273 128 V C -2.019 174.004 176.094 -0.118 0.000 1.045 128 V CA -1.339 60.933 62.300 -0.047 0.000 0.976 128 V CB 0.857 32.392 31.823 -0.480 0.000 0.993 128 V HN 0.775 nan 8.190 nan 0.000 0.475 129 P HA 0.130 nan 4.420 nan 0.000 0.272 129 P C 0.735 177.980 177.300 -0.093 0.000 1.223 129 P CA -0.242 62.822 63.100 -0.059 0.000 0.784 129 P CB 0.886 32.570 31.700 -0.027 0.000 0.923 130 E N 2.096 122.253 120.200 -0.072 0.000 2.118 130 E HA -0.253 4.097 4.350 0.000 0.000 0.195 130 E C 1.645 178.212 176.600 -0.055 0.000 0.992 130 E CA 1.880 58.236 56.400 -0.074 0.000 0.804 130 E CB -0.408 29.268 29.700 -0.040 0.000 0.741 130 E HN 0.645 nan 8.360 nan 0.000 0.458 131 E N -0.391 119.791 120.200 -0.029 0.000 2.110 131 E HA -0.224 4.126 4.350 0.000 0.000 0.193 131 E C 1.547 178.160 176.600 0.023 0.000 0.988 131 E CA 1.647 58.047 56.400 0.001 0.000 0.804 131 E CB -0.372 29.326 29.700 -0.002 0.000 0.745 131 E HN 0.251 nan 8.360 nan 0.000 0.458 132 N N 0.522 119.212 118.700 -0.017 0.000 2.270 132 N HA 0.007 4.747 4.740 0.000 0.000 0.181 132 N C 1.731 177.266 175.510 0.040 0.000 1.016 132 N CA 1.251 54.303 53.050 0.004 0.000 0.870 132 N CB -0.032 38.421 38.487 -0.057 0.000 0.979 132 N HN 0.224 nan 8.380 nan 0.000 0.431 133 I N 0.833 121.365 120.570 -0.064 0.000 2.286 133 I HA -0.192 3.978 4.170 0.000 0.000 0.245 133 I C 1.900 177.983 176.117 -0.056 0.000 1.104 133 I CA 1.047 62.284 61.300 -0.106 0.000 1.397 133 I CB -0.103 37.712 38.000 -0.309 0.000 1.072 133 I HN 0.066 nan 8.210 nan 0.000 0.417 134 K N 0.337 120.719 120.400 -0.029 0.000 2.097 134 K HA -0.212 4.108 4.320 0.000 0.000 0.206 134 K C 2.095 178.737 176.600 0.070 0.000 1.049 134 K CA 1.620 57.918 56.287 0.020 0.000 0.933 134 K CB -0.299 32.219 32.500 0.031 0.000 0.717 134 K HN 0.156 nan 8.250 nan 0.000 0.442 135 F N 1.630 121.572 119.950 -0.014 0.000 2.075 135 F HA -0.239 4.288 4.527 0.000 0.000 0.297 135 F C 2.203 178.017 175.800 0.022 0.000 1.113 135 F CA 1.560 59.563 58.000 0.005 0.000 1.218 135 F CB -0.437 38.563 39.000 -0.000 0.000 0.984 135 F HN -0.014 nan 8.300 nan 0.000 0.472 136 A N 0.084 122.981 122.820 0.129 0.000 1.908 136 A HA -0.231 4.089 4.320 0.000 0.000 0.218 136 A C 1.975 179.548 177.584 -0.018 0.000 1.181 136 A CA 2.131 54.205 52.037 0.061 0.000 0.627 136 A CB -1.125 17.975 19.000 0.165 0.000 0.818 136 A HN 0.476 nan 8.150 nan 0.000 0.445 137 D N -0.023 120.386 120.400 0.015 0.000 2.117 137 D HA -0.058 4.582 4.640 0.000 0.000 0.197 137 D C 2.253 178.530 176.300 -0.039 0.000 0.987 137 D CA 1.581 55.597 54.000 0.027 0.000 0.829 137 D CB -0.481 40.367 40.800 0.079 0.000 0.961 137 D HN 0.430 nan 8.370 nan 0.000 0.460 138 A N 0.536 123.297 122.820 -0.099 0.000 1.877 138 A HA -0.239 4.081 4.320 0.000 0.000 0.216 138 A C 2.167 179.652 177.584 -0.165 0.000 1.186 138 A CA 1.936 53.897 52.037 -0.128 0.000 0.620 138 A CB -0.717 18.187 19.000 -0.159 0.000 0.822 138 A HN 0.251 nan 8.150 nan 0.000 0.443 139 Q N -0.530 119.103 119.800 -0.279 0.000 2.123 139 Q HA -0.129 4.211 4.340 0.000 0.000 0.199 139 Q C 1.762 177.711 176.000 -0.085 0.000 0.966 139 Q CA 1.441 57.098 55.803 -0.244 0.000 0.845 139 Q CB -0.085 28.406 28.738 -0.410 0.000 0.907 139 Q HN 0.635 nan 8.270 nan 0.000 0.439 140 N N -0.597 118.076 118.700 -0.045 0.000 2.188 140 N HA -0.094 4.646 4.740 0.000 0.000 0.184 140 N C 1.564 177.108 175.510 0.056 0.000 1.018 140 N CA 1.727 54.794 53.050 0.028 0.000 0.858 140 N CB -0.228 38.286 38.487 0.046 0.000 0.989 140 N HN 0.243 nan 8.380 nan 0.000 0.426 141 T N 1.099 115.661 114.554 0.012 0.000 2.777 141 T HA -0.002 4.348 4.350 0.000 0.000 0.266 141 T C 2.020 176.764 174.700 0.073 0.000 1.040 141 T CA 1.158 63.270 62.100 0.020 0.000 1.141 141 T CB -0.269 68.580 68.868 -0.033 0.000 0.868 141 T HN 0.292 nan 8.240 nan 0.000 0.444 142 A N 1.447 124.279 122.820 0.020 0.000 1.892 142 A HA -0.084 4.236 4.320 0.000 0.000 0.218 142 A C 2.242 179.845 177.584 0.031 0.000 1.188 142 A CA 1.502 53.548 52.037 0.014 0.000 0.631 142 A CB -0.879 18.104 19.000 -0.028 0.000 0.822 142 A HN 0.399 nan 8.150 nan 0.000 0.447 143 L N -1.746 119.494 121.223 0.028 0.000 2.056 143 L HA -0.013 4.327 4.340 0.000 0.000 0.207 143 L C 2.205 179.095 176.870 0.033 0.000 1.078 143 L CA 2.060 56.900 54.840 -0.001 0.000 0.749 143 L CB -0.823 41.228 42.059 -0.013 0.000 0.901 143 L HN 0.446 nan 8.230 nan 0.000 0.433 144 F N 0.425 120.349 119.950 -0.044 0.000 2.091 144 F HA -0.307 4.220 4.527 0.000 0.000 0.299 144 F C 2.250 178.036 175.800 -0.023 0.000 1.103 144 F CA 1.909 59.890 58.000 -0.032 0.000 1.228 144 F CB -0.125 38.866 39.000 -0.015 0.000 0.984 144 F HN -0.001 nan 8.300 nan 0.000 0.477 145 K N 0.480 121.040 120.400 0.267 0.000 2.155 145 K HA 0.019 4.339 4.320 0.000 0.000 0.203 145 K C 2.253 178.874 176.600 0.035 0.000 1.052 145 K CA 0.996 57.386 56.287 0.172 0.000 0.948 145 K CB -0.958 31.640 32.500 0.163 0.000 0.728 145 K HN 0.388 nan 8.250 nan 0.000 0.448 146 A N 1.438 124.261 122.820 0.005 0.000 1.902 146 A HA -0.129 4.191 4.320 0.000 0.000 0.217 146 A C 2.268 179.825 177.584 -0.044 0.000 1.181 146 A CA 1.248 53.270 52.037 -0.025 0.000 0.623 146 A CB -0.544 18.426 19.000 -0.050 0.000 0.818 146 A HN 0.186 nan 8.150 nan 0.000 0.443 147 I N -0.801 119.703 120.570 -0.109 0.000 2.202 147 I HA -0.240 3.930 4.170 0.000 0.000 0.242 147 I C 2.553 178.606 176.117 -0.107 0.000 1.091 147 I CA 1.615 62.831 61.300 -0.140 0.000 1.368 147 I CB -0.335 37.513 38.000 -0.253 0.000 1.058 147 I HN 0.488 nan 8.210 nan 0.000 0.410 148 E N 1.185 121.266 120.200 -0.198 0.000 2.097 148 E HA -0.306 4.044 4.350 0.000 0.000 0.196 148 E C 2.267 178.847 176.600 -0.034 0.000 1.000 148 E CA 1.574 57.893 56.400 -0.135 0.000 0.804 148 E CB -0.043 29.609 29.700 -0.081 0.000 0.740 148 E HN 0.514 nan 8.360 nan 0.000 0.454 149 A N 0.406 123.224 122.820 -0.004 0.000 1.883 149 A HA -0.234 4.086 4.320 0.000 0.000 0.217 149 A C 2.061 179.657 177.584 0.019 0.000 1.186 149 A CA 1.696 53.739 52.037 0.011 0.000 0.624 149 A CB -1.063 17.949 19.000 0.021 0.000 0.822 149 A HN 0.601 nan 8.150 nan 0.000 0.444 150 Y N 0.530 120.785 120.300 -0.075 0.000 2.181 150 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 150 Y C 1.942 177.801 175.900 -0.069 0.000 1.146 150 Y CA 1.916 59.972 58.100 -0.072 0.000 1.164 150 Y CB -0.260 38.148 38.460 -0.086 0.000 0.982 150 Y HN 0.219 nan 8.280 nan 0.000 0.515 151 L N -0.289 120.933 121.223 -0.000 0.000 2.083 151 L HA -0.227 4.113 4.340 0.000 0.000 0.209 151 L C 2.365 179.161 176.870 -0.123 0.000 1.083 151 L CA 1.412 56.207 54.840 -0.076 0.000 0.752 151 L CB -0.525 41.522 42.059 -0.020 0.000 0.899 151 L HN 0.294 nan 8.230 nan 0.000 0.433 152 I N -0.204 120.312 120.570 -0.091 0.000 2.394 152 I HA -0.224 3.946 4.170 0.000 0.000 0.251 152 I C 2.538 178.591 176.117 -0.107 0.000 1.136 152 I CA 1.082 62.337 61.300 -0.076 0.000 1.425 152 I CB -0.268 37.707 38.000 -0.043 0.000 1.079 152 I HN 0.185 nan 8.210 nan 0.000 0.425 153 A N -0.304 122.421 122.820 -0.159 0.000 2.132 153 A HA 0.114 4.434 4.320 0.000 0.000 0.213 153 A C 0.989 178.430 177.584 -0.239 0.000 1.154 153 A CA 0.457 52.390 52.037 -0.174 0.000 0.753 153 A CB -0.085 18.819 19.000 -0.160 0.000 0.826 153 A HN 0.325 nan 8.150 nan 0.000 0.469 154 N N 0.000 118.491 118.700 -0.349 0.000 1.763 154 N HA 0.000 4.740 4.740 0.000 0.000 0.220 154 N CA 0.000 52.839 53.050 -0.351 0.000 0.885 154 N CB 0.000 38.098 38.487 -0.649 0.000 1.341 154 N HN 0.000 nan 8.380 nan 0.000 0.667