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 3kuu_1_B DATA FIRST_RESID 12 DATA SEQUENCE GVKIAIVXGS KSDWATXQFA ADVLTTLNVP FHVEVVSAHR TPDRLFSFAE DATA SEQUENCE QAEANGLHVI IAGNGGAAHL PGXLAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQXPRGIPV GTLAIGKAGA ANAALLAAQI LALHDTELAG RLAHWRQSQT DATA SEQUENCE DDVLDNPDPR EE 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.880 174.900 -0.033 0.000 0.946 12 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 13 V N 2.306 122.208 119.914 -0.021 0.000 2.446 13 V HA 0.213 4.333 4.120 -0.000 0.000 0.276 13 V C 0.925 177.019 176.094 -0.001 0.000 1.030 13 V CA 0.438 62.743 62.300 0.008 0.000 1.033 13 V CB 1.110 32.951 31.823 0.029 0.000 0.993 13 V HN 0.811 nan 8.190 nan 0.000 0.477 14 K N 4.831 125.228 120.400 -0.005 0.000 2.402 14 K HA 0.445 4.765 4.320 -0.000 0.000 0.204 14 K C -0.182 176.459 176.600 0.067 0.000 1.056 14 K CA 0.062 56.323 56.287 -0.044 0.000 1.069 14 K CB 0.796 33.131 32.500 -0.276 0.000 0.888 14 K HN 0.506 nan 8.250 nan 0.000 0.546 15 I N 1.104 121.750 120.570 0.127 0.000 2.545 15 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 15 I C -0.933 175.340 176.117 0.261 0.000 1.040 15 I CA -1.053 60.353 61.300 0.177 0.000 1.068 15 I CB 2.069 40.164 38.000 0.157 0.000 1.251 15 I HN -0.109 nan 8.210 nan 0.000 0.424 16 A N 7.172 130.158 122.820 0.277 0.000 2.342 16 A HA 0.819 5.139 4.320 -0.000 0.000 0.323 16 A C -0.738 176.994 177.584 0.248 0.000 1.125 16 A CA -0.489 51.767 52.037 0.364 0.000 0.785 16 A CB 0.836 20.170 19.000 0.557 0.000 1.221 16 A HN 0.665 nan 8.150 nan 0.000 0.463 17 I N 3.468 124.165 120.570 0.211 0.000 2.328 17 I HA 0.440 4.609 4.170 -0.000 0.000 0.287 17 I C 0.078 176.240 176.117 0.076 0.000 1.012 17 I CA -0.564 60.807 61.300 0.119 0.000 1.195 17 I CB 1.305 39.365 38.000 0.100 0.000 1.350 17 I HN 0.575 nan 8.210 nan 0.000 0.464 21 S N -0.428 115.277 115.700 0.008 0.000 2.541 21 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 21 S C 0.744 175.368 174.600 0.039 0.000 1.133 21 S CA 0.210 58.420 58.200 0.017 0.000 0.876 21 S CB 1.883 65.096 63.200 0.022 0.000 1.105 21 S HN 0.256 nan 8.310 nan 0.000 0.470 22 K N 1.677 122.094 120.400 0.029 0.000 2.152 22 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 22 K C 1.852 178.516 176.600 0.106 0.000 1.048 22 K CA 2.242 58.556 56.287 0.045 0.000 0.933 22 K CB -0.447 32.059 32.500 0.011 0.000 0.721 22 K HN 0.679 nan 8.250 nan 0.000 0.447 23 S N 0.556 116.306 115.700 0.083 0.000 2.442 23 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 23 S C 1.154 175.821 174.600 0.111 0.000 1.007 23 S CA 1.300 59.555 58.200 0.092 0.000 0.965 23 S CB -0.226 63.008 63.200 0.057 0.000 0.773 23 S HN 0.305 nan 8.310 nan 0.000 0.504 24 D N 0.570 121.037 120.400 0.112 0.000 2.350 24 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 24 D C 1.234 177.641 176.300 0.179 0.000 0.968 24 D CA 0.448 54.516 54.000 0.112 0.000 0.894 24 D CB -0.467 40.388 40.800 0.091 0.000 0.909 24 D HN 0.679 nan 8.370 nan 0.000 0.520 25 W N 1.665 122.973 121.300 0.014 0.000 2.421 25 W HA -0.131 4.529 4.660 -0.000 0.000 0.270 25 W C 1.777 178.323 176.519 0.045 0.000 1.233 25 W CA 1.073 58.429 57.345 0.019 0.000 1.226 25 W CB 0.178 29.642 29.460 0.005 0.000 1.121 25 W HN -0.027 nan 8.180 nan 0.000 0.579 26 A N 0.702 123.530 122.820 0.013 0.000 1.972 26 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 26 A C 1.339 178.922 177.584 -0.001 0.000 1.169 26 A CA 1.721 53.725 52.037 -0.056 0.000 0.635 26 A CB -0.977 18.046 19.000 0.038 0.000 0.810 26 A HN 0.172 nan 8.150 nan 0.000 0.446 30 F N 0.789 120.511 119.950 -0.380 0.000 2.325 30 F HA 0.112 4.639 4.527 -0.000 0.000 0.299 30 F C 2.213 177.893 175.800 -0.200 0.000 1.090 30 F CA 1.356 59.221 58.000 -0.225 0.000 1.392 30 F CB -0.027 38.877 39.000 -0.160 0.000 1.053 30 F HN 0.279 nan 8.300 nan 0.000 0.521 31 A N 0.105 122.882 122.820 -0.071 0.000 1.872 31 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 31 A C 2.440 179.854 177.584 -0.283 0.000 1.187 31 A CA 1.482 53.433 52.037 -0.145 0.000 0.614 31 A CB -1.270 17.653 19.000 -0.129 0.000 0.826 31 A HN 0.266 nan 8.150 nan 0.000 0.442 32 A N 0.246 122.848 122.820 -0.364 0.000 1.908 32 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 32 A C 1.743 179.172 177.584 -0.258 0.000 1.181 32 A CA 2.078 53.783 52.037 -0.554 0.000 0.627 32 A CB -0.676 18.245 19.000 -0.132 0.000 0.818 32 A HN 0.467 nan 8.150 nan 0.000 0.445 33 D N -0.411 119.887 120.400 -0.170 0.000 2.117 33 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 33 D C 2.052 178.336 176.300 -0.025 0.000 0.987 33 D CA 1.333 55.288 54.000 -0.076 0.000 0.829 33 D CB -0.462 40.252 40.800 -0.144 0.000 0.961 33 D HN 0.222 nan 8.370 nan 0.000 0.460 34 V N 1.039 120.913 119.914 -0.067 0.000 2.295 34 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 34 V C 2.604 178.641 176.094 -0.096 0.000 1.049 34 V CA 1.145 63.393 62.300 -0.086 0.000 1.024 34 V CB -0.430 31.289 31.823 -0.173 0.000 0.648 34 V HN 0.214 nan 8.190 nan 0.000 0.447 35 L N -0.479 120.672 121.223 -0.120 0.000 2.083 35 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 35 L C 2.597 179.556 176.870 0.148 0.000 1.083 35 L CA 1.812 56.639 54.840 -0.022 0.000 0.752 35 L CB -1.052 40.940 42.059 -0.111 0.000 0.899 35 L HN 0.357 nan 8.230 nan 0.000 0.433 36 T N -1.153 113.523 114.554 0.204 0.000 2.746 36 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 36 T C 1.918 176.701 174.700 0.137 0.000 1.039 36 T CA 1.896 64.130 62.100 0.223 0.000 1.142 36 T CB -0.255 68.745 68.868 0.220 0.000 0.866 36 T HN 0.330 nan 8.240 nan 0.000 0.444 37 T N 2.341 116.965 114.554 0.115 0.000 2.788 37 T HA 0.053 4.402 4.350 -0.000 0.000 0.268 37 T C 1.717 176.496 174.700 0.131 0.000 1.044 37 T CA 0.840 63.025 62.100 0.142 0.000 1.139 37 T CB -0.345 68.650 68.868 0.210 0.000 0.867 37 T HN 0.291 nan 8.240 nan 0.000 0.454 38 L N 1.053 122.319 121.223 0.073 0.000 2.599 38 L HA 0.182 4.522 4.340 -0.000 0.000 0.230 38 L C 0.851 177.760 176.870 0.065 0.000 1.141 38 L CA -0.129 54.741 54.840 0.050 0.000 0.877 38 L CB -0.600 41.433 42.059 -0.042 0.000 1.009 38 L HN 0.251 nan 8.230 nan 0.000 0.447 39 N N 0.522 119.272 118.700 0.085 0.000 2.725 39 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 39 N C -0.961 174.593 175.510 0.074 0.000 1.031 39 N CA 0.311 53.407 53.050 0.077 0.000 0.720 39 N CB -1.025 37.496 38.487 0.056 0.000 0.930 39 N HN 0.028 nan 8.380 nan 0.000 0.543 40 V N 2.048 122.028 119.914 0.110 0.000 2.357 40 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 40 V C -1.747 174.467 176.094 0.201 0.000 1.018 40 V CA -1.280 61.090 62.300 0.117 0.000 0.841 40 V CB 1.752 33.633 31.823 0.098 0.000 0.991 40 V HN 0.151 nan 8.190 nan 0.000 0.437 41 P HA 0.394 nan 4.420 nan 0.000 0.272 41 P C -1.016 176.381 177.300 0.161 0.000 1.223 41 P CA 0.039 63.160 63.100 0.034 0.000 0.784 41 P CB 0.627 32.313 31.700 -0.024 0.000 0.923 42 F N -1.713 118.276 119.950 0.064 0.000 2.668 42 F HA 0.611 5.138 4.527 -0.000 0.000 0.309 42 F C -0.974 174.907 175.800 0.136 0.000 1.117 42 F CA -1.406 56.652 58.000 0.097 0.000 0.951 42 F CB 1.041 40.094 39.000 0.088 0.000 1.323 42 F HN 0.290 nan 8.300 nan 0.000 0.451 43 H N 0.702 119.918 119.070 0.243 0.000 2.463 43 H HA 0.826 5.381 4.556 -0.000 0.000 0.332 43 H C -1.648 173.849 175.328 0.281 0.000 1.127 43 H CA -0.785 55.366 56.048 0.172 0.000 1.238 43 H CB 1.864 31.722 29.762 0.159 0.000 1.478 43 H HN 0.674 nan 8.280 nan 0.000 0.499 44 V N 4.567 124.220 119.914 -0.434 0.000 2.604 44 V HA 0.403 4.523 4.120 -0.000 0.000 0.305 44 V C -0.405 175.373 176.094 -0.526 0.000 1.043 44 V CA -0.764 61.367 62.300 -0.282 0.000 0.888 44 V CB 1.557 33.287 31.823 -0.154 0.000 0.995 44 V HN 0.900 nan 8.190 nan 0.000 0.429 45 E N 2.263 122.295 120.200 -0.280 0.000 2.363 45 E HA 0.540 4.890 4.350 -0.000 0.000 0.281 45 E C -1.893 174.618 176.600 -0.149 0.000 0.953 45 E CA -0.596 55.684 56.400 -0.200 0.000 0.778 45 E CB 2.592 32.258 29.700 -0.057 0.000 1.220 45 E HN 0.428 nan 8.360 nan 0.000 0.431 46 V N 3.588 123.429 119.914 -0.120 0.000 2.408 46 V HA 0.319 4.439 4.120 -0.000 0.000 0.267 46 V C -0.424 175.613 176.094 -0.094 0.000 1.047 46 V CA -0.331 61.915 62.300 -0.090 0.000 0.937 46 V CB 1.020 32.803 31.823 -0.067 0.000 0.999 46 V HN 0.411 nan 8.190 nan 0.000 0.472 47 V N 4.253 124.097 119.914 -0.116 0.000 2.482 47 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 47 V C -0.019 176.023 176.094 -0.088 0.000 1.026 47 V CA -0.331 61.899 62.300 -0.117 0.000 0.856 47 V CB 2.028 33.715 31.823 -0.227 0.000 1.001 47 V HN 0.823 nan 8.190 nan 0.000 0.424 48 S N 3.459 119.122 115.700 -0.062 0.000 2.442 48 S HA 0.615 5.085 4.470 -0.000 0.000 0.297 48 S C 1.252 175.791 174.600 -0.103 0.000 1.131 48 S CA 0.162 58.319 58.200 -0.072 0.000 1.092 48 S CB 1.693 64.871 63.200 -0.037 0.000 0.998 48 S HN 1.005 nan 8.310 nan 0.000 0.478 49 A N 3.976 126.677 122.820 -0.199 0.000 1.972 49 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 49 A C 1.492 178.919 177.584 -0.262 0.000 1.169 49 A CA 1.693 53.578 52.037 -0.254 0.000 0.635 49 A CB -0.824 17.937 19.000 -0.399 0.000 0.810 49 A HN 1.014 nan 8.150 nan 0.000 0.446 50 H N -1.941 117.131 119.070 0.004 0.000 2.516 50 H HA 0.190 4.746 4.556 -0.000 0.000 0.284 50 H C 2.171 177.489 175.328 -0.016 0.000 0.999 50 H CA 0.539 56.582 56.048 -0.009 0.000 1.303 50 H CB 0.266 30.009 29.762 -0.030 0.000 1.452 50 H HN 0.350 nan 8.280 nan 0.000 0.530 51 R N 0.403 120.943 120.500 0.068 0.000 2.223 51 R HA 0.054 4.394 4.340 -0.000 0.000 0.198 51 R C 0.448 176.754 176.300 0.009 0.000 0.984 51 R CA 1.349 57.469 56.100 0.035 0.000 1.018 51 R CB 0.528 30.843 30.300 0.024 0.000 0.945 51 R HN 0.194 nan 8.270 nan 0.000 0.479 52 T N -1.752 112.799 114.554 -0.005 0.000 3.630 52 T HA 0.249 4.599 4.350 -0.000 0.000 0.238 52 T C -2.118 172.571 174.700 -0.019 0.000 1.195 52 T CA -1.484 60.610 62.100 -0.009 0.000 1.433 52 T CB 1.140 70.006 68.868 -0.004 0.000 0.940 52 T HN -0.137 nan 8.240 nan 0.000 0.641 53 P HA -0.068 nan 4.420 nan 0.000 0.217 53 P C 0.876 178.086 177.300 -0.151 0.000 1.150 53 P CA 1.096 64.135 63.100 -0.103 0.000 0.832 53 P CB 0.278 31.893 31.700 -0.141 0.000 0.787 54 D N -0.199 120.134 120.400 -0.112 0.000 2.117 54 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 54 D C 2.143 178.477 176.300 0.055 0.000 0.987 54 D CA 1.057 55.017 54.000 -0.067 0.000 0.829 54 D CB -0.446 40.331 40.800 -0.038 0.000 0.961 54 D HN 0.056 nan 8.370 nan 0.000 0.460 55 R N 1.195 121.731 120.500 0.060 0.000 2.096 55 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 55 R C 2.305 178.713 176.300 0.180 0.000 1.127 55 R CA 0.670 56.837 56.100 0.112 0.000 0.968 55 R CB -0.965 29.380 30.300 0.076 0.000 0.861 55 R HN 0.230 nan 8.270 nan 0.000 0.440 56 L N -0.566 120.751 121.223 0.157 0.000 2.012 56 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 56 L C 1.728 178.838 176.870 0.399 0.000 1.073 56 L CA 1.519 56.498 54.840 0.230 0.000 0.748 56 L CB -0.339 41.832 42.059 0.188 0.000 0.891 56 L HN 0.156 nan 8.230 nan 0.000 0.431 57 F N 0.342 120.345 119.950 0.088 0.000 2.134 57 F HA -0.212 4.314 4.527 -0.000 0.000 0.299 57 F C 3.051 178.904 175.800 0.087 0.000 1.097 57 F CA 1.299 59.347 58.000 0.079 0.000 1.264 57 F CB -1.275 37.756 39.000 0.052 0.000 1.001 57 F HN 0.329 nan 8.300 nan 0.000 0.479 58 S N -0.306 115.560 115.700 0.277 0.000 2.383 58 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 58 S C 2.075 176.762 174.600 0.144 0.000 1.026 58 S CA 0.914 59.214 58.200 0.167 0.000 0.981 58 S CB -1.567 61.712 63.200 0.131 0.000 0.818 58 S HN 0.329 nan 8.310 nan 0.000 0.472 59 F N 2.989 122.984 119.950 0.075 0.000 2.095 59 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 59 F C 2.567 178.389 175.800 0.036 0.000 1.104 59 F CA 1.270 59.302 58.000 0.054 0.000 1.232 59 F CB -0.803 38.240 39.000 0.072 0.000 0.987 59 F HN 0.300 nan 8.300 nan 0.000 0.475 60 A N 0.026 122.989 122.820 0.240 0.000 1.898 60 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 60 A C 2.056 179.612 177.584 -0.046 0.000 1.181 60 A CA 1.719 53.813 52.037 0.094 0.000 0.620 60 A CB -0.927 18.125 19.000 0.086 0.000 0.819 60 A HN 0.549 nan 8.150 nan 0.000 0.442 61 E N -0.525 119.654 120.200 -0.035 0.000 2.130 61 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 61 E C 1.745 178.295 176.600 -0.084 0.000 0.998 61 E CA 1.311 57.677 56.400 -0.057 0.000 0.806 61 E CB -0.051 29.637 29.700 -0.020 0.000 0.738 61 E HN 0.507 nan 8.360 nan 0.000 0.459 62 Q N -0.860 118.867 119.800 -0.122 0.000 2.319 62 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 62 Q C 1.748 177.616 176.000 -0.220 0.000 0.896 62 Q CA 0.462 56.174 55.803 -0.152 0.000 0.942 62 Q CB 0.627 29.276 28.738 -0.148 0.000 1.083 62 Q HN 0.220 nan 8.270 nan 0.000 0.510 63 A N 1.300 123.956 122.820 -0.274 0.000 1.883 63 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 63 A C 2.063 179.555 177.584 -0.154 0.000 1.186 63 A CA 1.851 53.713 52.037 -0.291 0.000 0.624 63 A CB -0.391 18.468 19.000 -0.234 0.000 0.822 63 A HN 0.431 nan 8.150 nan 0.000 0.444 64 E N -0.280 119.854 120.200 -0.110 0.000 2.051 64 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 64 E C 2.094 178.654 176.600 -0.068 0.000 0.991 64 E CA 1.101 57.454 56.400 -0.078 0.000 0.799 64 E CB -0.290 29.365 29.700 -0.075 0.000 0.748 64 E HN 0.521 nan 8.360 nan 0.000 0.449 65 A N 0.772 123.546 122.820 -0.078 0.000 2.019 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 65 A C 1.666 179.210 177.584 -0.067 0.000 1.164 65 A CA 1.520 53.518 52.037 -0.065 0.000 0.644 65 A CB -0.643 18.318 19.000 -0.065 0.000 0.805 65 A HN 0.370 nan 8.150 nan 0.000 0.449 66 N N -1.098 117.544 118.700 -0.097 0.000 2.461 66 N HA 0.236 4.976 4.740 -0.000 0.000 0.188 66 N C 0.951 176.424 175.510 -0.063 0.000 1.134 66 N CA 0.394 53.381 53.050 -0.104 0.000 0.878 66 N CB 0.091 38.471 38.487 -0.179 0.000 0.972 66 N HN 0.607 nan 8.380 nan 0.000 0.456 67 G N 0.700 109.486 108.800 -0.023 0.000 2.157 67 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 67 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 67 G C 0.018 174.989 174.900 0.119 0.000 0.979 67 G CA -0.325 44.803 45.100 0.045 0.000 0.650 67 G HN 0.159 nan 8.290 nan 0.000 0.529 68 L N -0.093 121.172 121.223 0.070 0.000 2.416 68 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 68 L C 1.523 178.540 176.870 0.245 0.000 1.161 68 L CA -0.476 54.439 54.840 0.125 0.000 0.845 68 L CB 0.659 42.746 42.059 0.046 0.000 1.119 68 L HN 0.134 nan 8.230 nan 0.000 0.464 69 H N 0.993 120.074 119.070 0.018 0.000 2.788 69 H HA 0.311 4.867 4.556 -0.000 0.000 0.262 69 H C -0.529 174.818 175.328 0.032 0.000 0.968 69 H CA 0.137 56.195 56.048 0.017 0.000 1.218 69 H CB 0.840 30.614 29.762 0.020 0.000 1.443 69 H HN 0.235 nan 8.280 nan 0.000 0.478 70 V N 1.340 121.361 119.914 0.179 0.000 2.808 70 V HA 0.297 4.417 4.120 -0.000 0.000 0.308 70 V C -0.650 175.525 176.094 0.136 0.000 1.099 70 V CA -0.822 61.553 62.300 0.125 0.000 0.920 70 V CB 2.853 34.737 31.823 0.102 0.000 1.014 70 V HN 0.015 nan 8.190 nan 0.000 0.425 71 I N 4.853 125.501 120.570 0.131 0.000 2.339 71 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 71 I C -0.558 175.625 176.117 0.110 0.000 0.994 71 I CA -0.336 61.064 61.300 0.166 0.000 1.191 71 I CB 1.642 39.770 38.000 0.214 0.000 1.343 71 I HN 0.444 nan 8.210 nan 0.000 0.458 72 I N 6.147 126.775 120.570 0.096 0.000 2.321 72 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 72 I C 0.128 176.274 176.117 0.049 0.000 0.998 72 I CA -0.238 61.094 61.300 0.054 0.000 1.227 72 I CB 1.363 39.381 38.000 0.029 0.000 1.368 72 I HN 0.598 nan 8.210 nan 0.000 0.466 73 A N 5.161 128.003 122.820 0.036 0.000 2.335 73 A HA 0.785 5.105 4.320 -0.000 0.000 0.304 73 A C -0.087 177.509 177.584 0.019 0.000 1.118 73 A CA -0.504 51.545 52.037 0.020 0.000 0.757 73 A CB 1.184 20.195 19.000 0.019 0.000 1.188 73 A HN 0.775 nan 8.150 nan 0.000 0.460 74 G N 1.341 110.152 108.800 0.019 0.000 2.371 74 G HA2 0.550 4.510 3.960 -0.000 0.000 0.326 74 G HA3 0.550 4.510 3.960 -0.000 0.000 0.326 74 G C -0.752 174.158 174.900 0.016 0.000 1.127 74 G CA -0.449 44.663 45.100 0.020 0.000 0.885 74 G HN 0.749 nan 8.290 nan 0.000 0.477 75 N N -0.555 118.155 118.700 0.016 0.000 2.961 75 N HA 0.666 5.406 4.740 -0.000 0.000 0.245 75 N C -0.422 175.097 175.510 0.015 0.000 1.404 75 N CA 0.027 53.085 53.050 0.012 0.000 0.880 75 N CB 1.795 40.287 38.487 0.008 0.000 1.461 75 N HN 0.869 nan 8.380 nan 0.000 0.510 76 G N -1.120 107.686 108.800 0.011 0.000 2.733 76 G HA2 0.673 4.633 3.960 -0.000 0.000 0.288 76 G HA3 0.673 4.633 3.960 -0.000 0.000 0.288 76 G C 0.245 175.149 174.900 0.007 0.000 1.373 76 G CA 0.216 45.321 45.100 0.008 0.000 0.895 76 G HN 1.148 nan 8.290 nan 0.000 0.479 77 G N -0.075 108.726 108.800 0.002 0.000 2.536 77 G HA2 0.224 4.184 3.960 -0.000 0.000 0.280 77 G HA3 0.224 4.184 3.960 -0.000 0.000 0.280 77 G C 0.879 175.789 174.900 0.015 0.000 1.152 77 G CA 0.717 45.817 45.100 -0.001 0.000 0.970 77 G HN 2.198 nan 8.290 nan 0.000 0.549 78 A N 0.768 123.580 122.820 -0.013 0.000 2.797 78 A HA 0.704 5.024 4.320 -0.000 0.000 0.296 78 A C 0.790 178.323 177.584 -0.085 0.000 1.580 78 A CA 1.389 53.406 52.037 -0.034 0.000 1.277 78 A CB -0.638 18.263 19.000 -0.164 0.000 1.101 78 A HN 2.321 nan 8.150 nan 0.000 0.562 79 A N 2.530 125.410 122.820 0.100 0.000 2.923 79 A HA 0.424 4.744 4.320 -0.000 0.000 0.306 79 A C 0.532 178.249 177.584 0.222 0.000 1.542 79 A CA -0.377 51.718 52.037 0.097 0.000 1.225 79 A CB -0.717 18.331 19.000 0.080 0.000 1.147 79 A HN 0.928 nan 8.150 nan 0.000 0.542 80 H N 1.369 120.457 119.070 0.029 0.000 2.563 80 H HA -0.012 4.544 4.556 -0.000 0.000 0.264 80 H C 1.812 177.120 175.328 -0.033 0.000 0.957 80 H CA 0.308 56.362 56.048 0.009 0.000 1.173 80 H CB 0.445 30.221 29.762 0.024 0.000 1.420 80 H HN 0.643 nan 8.280 nan 0.000 0.551 81 L N 2.409 123.660 121.223 0.047 0.000 1.989 81 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 81 L C -0.953 175.941 176.870 0.040 0.000 1.071 81 L CA 1.832 56.679 54.840 0.011 0.000 0.749 81 L CB -0.870 41.170 42.059 -0.031 0.000 0.890 81 L HN 0.059 nan 8.230 nan 0.000 0.431 82 P HA -0.028 nan 4.420 nan 0.000 0.216 82 P C 0.765 178.094 177.300 0.049 0.000 1.153 82 P CA 1.396 64.523 63.100 0.046 0.000 0.848 82 P CB -0.364 31.363 31.700 0.045 0.000 0.787 86 A N 0.697 123.535 122.820 0.029 0.000 2.019 86 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 86 A C 2.175 179.747 177.584 -0.020 0.000 1.164 86 A CA 1.981 54.024 52.037 0.010 0.000 0.644 86 A CB -0.477 18.532 19.000 0.015 0.000 0.805 86 A HN 0.436 nan 8.150 nan 0.000 0.449 87 A N -1.388 121.412 122.820 -0.034 0.000 2.121 87 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 87 A C 1.843 179.351 177.584 -0.126 0.000 1.154 87 A CA 1.429 53.426 52.037 -0.066 0.000 0.679 87 A CB -0.069 18.897 19.000 -0.056 0.000 0.795 87 A HN 0.262 nan 8.150 nan 0.000 0.458 88 K N -1.088 119.223 120.400 -0.149 0.000 2.402 88 K HA 0.154 4.474 4.320 -0.000 0.000 0.204 88 K C -0.166 176.357 176.600 -0.128 0.000 1.056 88 K CA 0.377 56.531 56.287 -0.221 0.000 1.069 88 K CB 0.705 32.968 32.500 -0.395 0.000 0.888 88 K HN 0.342 nan 8.250 nan 0.000 0.546 89 T N -0.464 114.046 114.554 -0.072 0.000 2.894 89 T HA 0.422 4.772 4.350 -0.000 0.000 0.309 89 T C 0.148 174.825 174.700 -0.039 0.000 1.208 89 T CA -0.563 61.507 62.100 -0.051 0.000 1.016 89 T CB 1.167 70.018 68.868 -0.029 0.000 1.192 89 T HN -0.054 nan 8.240 nan 0.000 0.491 90 L N 2.663 123.861 121.223 -0.042 0.000 2.592 90 L HA 0.311 4.650 4.340 -0.000 0.000 0.227 90 L C 0.597 177.447 176.870 -0.032 0.000 1.127 90 L CA -0.072 54.746 54.840 -0.036 0.000 0.884 90 L CB 0.370 42.402 42.059 -0.044 0.000 1.065 90 L HN 0.409 nan 8.230 nan 0.000 0.457 91 V N 1.685 121.582 119.914 -0.028 0.000 2.599 91 V HA 0.030 4.150 4.120 -0.000 0.000 0.300 91 V C -1.817 174.284 176.094 0.012 0.000 1.034 91 V CA -1.041 61.251 62.300 -0.014 0.000 1.115 91 V CB 0.136 31.960 31.823 0.002 0.000 0.934 91 V HN 0.061 nan 8.190 nan 0.000 0.485 92 P HA 0.113 nan 4.420 nan 0.000 0.265 92 P C -0.744 176.584 177.300 0.048 0.000 1.193 92 P CA 0.175 63.291 63.100 0.028 0.000 0.765 92 P CB 0.439 32.157 31.700 0.030 0.000 0.823 93 V N 5.163 125.103 119.914 0.044 0.000 2.448 93 V HA 0.338 4.457 4.120 -0.000 0.000 0.295 93 V C 0.158 176.277 176.094 0.042 0.000 1.025 93 V CA -0.544 61.789 62.300 0.054 0.000 0.859 93 V CB 1.351 33.206 31.823 0.054 0.000 0.988 93 V HN 0.339 nan 8.190 nan 0.000 0.431 94 L N 4.158 125.407 121.223 0.043 0.000 2.317 94 L HA 0.804 5.144 4.340 -0.000 0.000 0.281 94 L C 0.641 177.529 176.870 0.030 0.000 1.024 94 L CA -0.377 54.481 54.840 0.031 0.000 0.810 94 L CB 1.737 43.810 42.059 0.023 0.000 1.240 94 L HN 0.747 nan 8.230 nan 0.000 0.427 95 G N 2.047 110.863 108.800 0.026 0.000 2.415 95 G HA2 0.582 4.542 3.960 -0.000 0.000 0.327 95 G HA3 0.582 4.542 3.960 -0.000 0.000 0.327 95 G C -1.063 173.848 174.900 0.018 0.000 1.182 95 G CA -0.338 44.778 45.100 0.026 0.000 0.924 95 G HN 0.290 nan 8.290 nan 0.000 0.470 96 V N 4.089 124.011 119.914 0.014 0.000 2.350 96 V HA 0.327 4.447 4.120 -0.000 0.000 0.285 96 V C -2.192 173.905 176.094 0.005 0.000 1.014 96 V CA -1.691 60.610 62.300 0.003 0.000 0.831 96 V CB 2.013 33.834 31.823 -0.004 0.000 1.000 96 V HN 0.593 nan 8.190 nan 0.000 0.433 97 P HA 0.189 nan 4.420 nan 0.000 0.275 97 P C -0.249 177.042 177.300 -0.015 0.000 1.276 97 P CA 0.008 63.108 63.100 0.000 0.000 0.782 97 P CB 0.741 32.441 31.700 -0.001 0.000 0.851 98 V N 4.528 124.437 119.914 -0.009 0.000 2.614 98 V HA 0.049 4.169 4.120 -0.000 0.000 0.291 98 V C 0.981 177.059 176.094 -0.025 0.000 1.049 98 V CA -0.190 62.100 62.300 -0.017 0.000 1.038 98 V CB 0.636 32.458 31.823 -0.001 0.000 0.980 98 V HN 0.533 nan 8.190 nan 0.000 0.481 99 Q N 3.110 122.888 119.800 -0.037 0.000 2.271 99 Q HA 0.196 4.536 4.340 -0.000 0.000 0.273 99 Q C 0.279 176.260 176.000 -0.030 0.000 1.051 99 Q CA -0.247 55.532 55.803 -0.041 0.000 0.901 99 Q CB 0.673 29.381 28.738 -0.050 0.000 1.174 99 Q HN 0.974 nan 8.270 nan 0.000 0.385 100 S N 2.664 118.344 115.700 -0.032 0.000 2.672 100 S HA 0.575 5.045 4.470 -0.000 0.000 0.276 100 S C 0.696 175.281 174.600 -0.026 0.000 1.207 100 S CA -0.365 57.821 58.200 -0.025 0.000 1.002 100 S CB 1.625 64.809 63.200 -0.027 0.000 0.998 100 S HN 0.736 nan 8.310 nan 0.000 0.542 101 A N 1.557 124.365 122.820 -0.020 0.000 1.832 101 A HA 0.282 4.602 4.320 -0.000 0.000 0.214 101 A C 2.330 179.901 177.584 -0.022 0.000 1.204 101 A CA 1.482 53.508 52.037 -0.018 0.000 0.606 101 A CB -1.678 17.314 19.000 -0.013 0.000 0.849 101 A HN 1.266 nan 8.150 nan 0.000 0.445 102 A N -0.615 122.192 122.820 -0.021 0.000 1.855 102 A HA 0.107 4.426 4.320 -0.000 0.000 0.215 102 A C 1.895 179.461 177.584 -0.030 0.000 1.191 102 A CA 1.446 53.470 52.037 -0.022 0.000 0.613 102 A CB -0.518 18.472 19.000 -0.018 0.000 0.829 102 A HN 0.440 nan 8.150 nan 0.000 0.442 103 L N -0.423 120.778 121.223 -0.038 0.000 2.628 103 L HA 0.131 4.471 4.340 -0.000 0.000 0.229 103 L C 0.473 177.301 176.870 -0.070 0.000 1.137 103 L CA 0.212 55.018 54.840 -0.056 0.000 0.909 103 L CB 0.036 42.056 42.059 -0.065 0.000 1.137 103 L HN 0.305 nan 8.230 nan 0.000 0.470 104 S N 0.719 116.386 115.700 -0.055 0.000 3.581 104 S HA -0.227 4.242 4.470 -0.000 0.000 0.354 104 S C 1.342 175.900 174.600 -0.071 0.000 1.059 104 S CA 0.743 58.908 58.200 -0.057 0.000 1.060 104 S CB -1.469 61.698 63.200 -0.055 0.000 0.908 104 S HN 0.900 nan 8.310 nan 0.000 0.475 105 G N -1.912 106.845 108.800 -0.073 0.000 2.179 105 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 105 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 105 G C 0.694 175.520 174.900 -0.123 0.000 0.977 105 G CA 0.356 45.410 45.100 -0.077 0.000 0.641 105 G HN 0.951 nan 8.290 nan 0.000 0.533 106 V N 1.871 121.675 119.914 -0.182 0.000 2.453 106 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 106 V C 2.848 178.706 176.094 -0.394 0.000 1.048 106 V CA 2.742 64.825 62.300 -0.363 0.000 1.049 106 V CB -0.407 31.165 31.823 -0.418 0.000 0.672 106 V HN 0.701 nan 8.190 nan 0.000 0.457 107 D N 0.411 120.693 120.400 -0.196 0.000 2.104 107 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 107 D C 2.069 178.366 176.300 -0.005 0.000 0.994 107 D CA 1.906 55.865 54.000 -0.067 0.000 0.830 107 D CB -0.817 39.971 40.800 -0.020 0.000 0.959 107 D HN 0.418 nan 8.370 nan 0.000 0.452 108 S N 0.342 116.029 115.700 -0.022 0.000 2.359 108 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 108 S C 1.863 176.486 174.600 0.039 0.000 1.035 108 S CA 1.043 59.252 58.200 0.014 0.000 1.018 108 S CB -0.552 62.644 63.200 -0.006 0.000 0.876 108 S HN 0.288 nan 8.310 nan 0.000 0.448 109 L N 0.684 121.908 121.223 0.002 0.000 2.017 109 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 109 L C 2.079 179.063 176.870 0.191 0.000 1.073 109 L CA 1.814 56.688 54.840 0.056 0.000 0.745 109 L CB -0.865 41.194 42.059 0.000 0.000 0.894 109 L HN 0.204 nan 8.230 nan 0.000 0.432 110 Y N -0.307 120.009 120.300 0.026 0.000 2.242 110 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 110 Y C 2.881 178.806 175.900 0.040 0.000 1.137 110 Y CA 0.975 59.092 58.100 0.028 0.000 1.181 110 Y CB -1.233 37.243 38.460 0.027 0.000 0.989 110 Y HN 0.246 nan 8.280 nan 0.000 0.527 111 S N -0.115 115.720 115.700 0.226 0.000 2.423 111 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 111 S C 2.003 176.687 174.600 0.139 0.000 1.014 111 S CA 1.103 59.413 58.200 0.183 0.000 0.965 111 S CB -0.213 63.114 63.200 0.211 0.000 0.785 111 S HN 0.359 nan 8.310 nan 0.000 0.495 112 I N -0.661 119.981 120.570 0.120 0.000 2.729 112 I HA 0.062 4.232 4.170 -0.000 0.000 0.256 112 I C 2.128 178.287 176.117 0.070 0.000 1.115 112 I CA 0.419 61.771 61.300 0.086 0.000 1.446 112 I CB -0.160 37.883 38.000 0.072 0.000 1.176 112 I HN 0.112 nan 8.210 nan 0.000 0.446 113 V N 0.668 120.632 119.914 0.082 0.000 2.719 113 V HA -0.046 4.074 4.120 -0.000 0.000 0.252 113 V C 1.374 177.490 176.094 0.037 0.000 1.065 113 V CA 1.071 63.407 62.300 0.060 0.000 1.086 113 V CB -0.198 31.670 31.823 0.074 0.000 0.700 113 V HN 0.289 nan 8.190 nan 0.000 0.467 117 R N 0.349 120.842 120.500 -0.011 0.000 2.494 117 R HA 0.307 4.647 4.340 -0.000 0.000 0.291 117 R C 0.990 177.285 176.300 -0.009 0.000 0.953 117 R CA 2.197 58.292 56.100 -0.009 0.000 1.098 117 R CB -0.709 29.585 30.300 -0.009 0.000 0.911 117 R HN 0.896 nan 8.270 nan 0.000 0.407 118 G N 3.641 112.436 108.800 -0.009 0.000 2.352 118 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.204 118 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.204 118 G C -0.234 174.660 174.900 -0.011 0.000 1.004 118 G CA -0.010 45.084 45.100 -0.010 0.000 0.648 118 G HN 0.537 nan 8.290 nan 0.000 0.491 119 I N 3.479 124.043 120.570 -0.009 0.000 2.583 119 I HA 0.423 4.593 4.170 -0.000 0.000 0.276 119 I C -2.152 173.963 176.117 -0.003 0.000 1.089 119 I CA -1.895 59.400 61.300 -0.009 0.000 1.103 119 I CB 1.960 39.954 38.000 -0.011 0.000 1.209 119 I HN 0.016 nan 8.210 nan 0.000 0.484 120 P HA 0.481 nan 4.420 nan 0.000 0.286 120 P C -0.886 176.421 177.300 0.012 0.000 1.261 120 P CA -0.464 62.639 63.100 0.005 0.000 0.821 120 P CB 2.242 33.944 31.700 0.005 0.000 1.013 121 V N 1.661 121.585 119.914 0.016 0.000 2.483 121 V HA 0.472 4.591 4.120 -0.000 0.000 0.297 121 V C 0.705 176.813 176.094 0.022 0.000 1.027 121 V CA -0.656 61.657 62.300 0.023 0.000 0.855 121 V CB 1.814 33.654 31.823 0.029 0.000 0.995 121 V HN 0.828 nan 8.190 nan 0.000 0.424 122 G N 2.849 111.662 108.800 0.021 0.000 2.351 122 G HA2 0.467 4.427 3.960 -0.000 0.000 0.287 122 G HA3 0.467 4.427 3.960 -0.000 0.000 0.287 122 G C 0.004 174.916 174.900 0.020 0.000 1.159 122 G CA 0.010 45.121 45.100 0.019 0.000 0.929 122 G HN 0.597 nan 8.290 nan 0.000 0.435 123 T N 3.612 118.178 114.554 0.020 0.000 2.867 123 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 123 T C 0.201 174.909 174.700 0.014 0.000 1.000 123 T CA -0.554 61.559 62.100 0.022 0.000 1.042 123 T CB 1.538 70.425 68.868 0.031 0.000 0.973 123 T HN 0.106 nan 8.240 nan 0.000 0.465 124 L N 1.291 122.519 121.223 0.008 0.000 2.299 124 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 124 L C 0.938 177.805 176.870 -0.005 0.000 1.012 124 L CA -1.109 53.730 54.840 -0.001 0.000 0.816 124 L CB 0.569 42.621 42.059 -0.010 0.000 1.355 124 L HN 0.763 nan 8.230 nan 0.000 0.457 125 A N 0.255 123.066 122.820 -0.015 0.000 2.448 125 A HA 0.292 4.612 4.320 -0.000 0.000 0.239 125 A C 0.267 177.830 177.584 -0.034 0.000 1.080 125 A CA -0.238 51.786 52.037 -0.023 0.000 0.779 125 A CB -0.281 18.700 19.000 -0.032 0.000 1.026 125 A HN 0.546 nan 8.150 nan 0.000 0.499 126 I N 1.642 122.190 120.570 -0.037 0.000 2.683 126 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 126 I C 1.313 177.387 176.117 -0.072 0.000 1.175 126 I CA 1.777 63.048 61.300 -0.049 0.000 1.429 126 I CB -0.528 37.441 38.000 -0.052 0.000 1.371 126 I HN 1.178 nan 8.210 nan 0.000 0.569 127 G N 5.621 114.374 108.800 -0.078 0.000 2.568 127 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.222 127 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.222 127 G C 0.553 175.351 174.900 -0.169 0.000 1.321 127 G CA 0.146 45.176 45.100 -0.117 0.000 0.893 127 G HN 0.831 nan 8.290 nan 0.000 0.569 128 K N -0.270 119.953 120.400 -0.296 0.000 2.147 128 K HA 0.238 4.558 4.320 -0.000 0.000 0.205 128 K C 2.610 178.997 176.600 -0.354 0.000 1.049 128 K CA 2.328 58.310 56.287 -0.508 0.000 0.936 128 K CB -0.298 31.470 32.500 -1.221 0.000 0.722 128 K HN 1.266 nan 8.250 nan 0.000 0.446 129 A N 1.839 124.514 122.820 -0.242 0.000 1.902 129 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 129 A C 2.544 180.078 177.584 -0.083 0.000 1.181 129 A CA 1.627 53.584 52.037 -0.134 0.000 0.623 129 A CB -1.281 17.662 19.000 -0.096 0.000 0.818 129 A HN 0.536 nan 8.150 nan 0.000 0.443 130 G N -0.658 108.093 108.800 -0.082 0.000 2.408 130 G HA2 0.060 4.020 3.960 -0.000 0.000 0.217 130 G HA3 0.060 4.020 3.960 -0.000 0.000 0.217 130 G C 1.709 176.581 174.900 -0.046 0.000 1.150 130 G CA 1.336 46.406 45.100 -0.051 0.000 0.776 130 G HN 0.753 nan 8.290 nan 0.000 0.542 131 A N 1.314 124.100 122.820 -0.057 0.000 1.877 131 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 131 A C 2.834 180.401 177.584 -0.027 0.000 1.186 131 A CA 2.255 54.272 52.037 -0.033 0.000 0.620 131 A CB -0.885 18.107 19.000 -0.014 0.000 0.822 131 A HN 0.761 nan 8.150 nan 0.000 0.443 132 A N 0.124 122.939 122.820 -0.007 0.000 1.908 132 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 132 A C 1.915 179.467 177.584 -0.052 0.000 1.181 132 A CA 1.940 53.977 52.037 -0.000 0.000 0.627 132 A CB -0.638 18.398 19.000 0.060 0.000 0.818 132 A HN 0.530 nan 8.150 nan 0.000 0.445 133 N N 0.205 118.880 118.700 -0.041 0.000 2.270 133 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 133 N C 1.798 177.276 175.510 -0.055 0.000 1.016 133 N CA 1.311 54.333 53.050 -0.048 0.000 0.870 133 N CB -0.509 37.963 38.487 -0.025 0.000 0.979 133 N HN 0.465 nan 8.380 nan 0.000 0.431 134 A N 0.844 123.637 122.820 -0.045 0.000 1.933 134 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 134 A C 2.331 179.881 177.584 -0.057 0.000 1.175 134 A CA 1.828 53.842 52.037 -0.038 0.000 0.628 134 A CB -0.770 18.216 19.000 -0.024 0.000 0.814 134 A HN 0.295 nan 8.150 nan 0.000 0.444 135 A N -0.205 122.563 122.820 -0.087 0.000 1.902 135 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 135 A C 2.171 179.670 177.584 -0.142 0.000 1.181 135 A CA 1.491 53.456 52.037 -0.120 0.000 0.623 135 A CB -0.612 18.291 19.000 -0.162 0.000 0.818 135 A HN 0.471 nan 8.150 nan 0.000 0.443 136 L N -1.168 119.948 121.223 -0.178 0.000 2.046 136 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 136 L C 2.560 179.357 176.870 -0.120 0.000 1.077 136 L CA 1.175 55.884 54.840 -0.217 0.000 0.747 136 L CB -0.514 41.389 42.059 -0.260 0.000 0.896 136 L HN 0.451 nan 8.230 nan 0.000 0.432 137 L N 0.087 121.265 121.223 -0.075 0.000 2.056 137 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 137 L C 2.639 179.496 176.870 -0.022 0.000 1.078 137 L CA 1.970 56.788 54.840 -0.037 0.000 0.749 137 L CB -0.770 41.276 42.059 -0.021 0.000 0.901 137 L HN 0.146 nan 8.230 nan 0.000 0.433 138 A N -0.423 122.383 122.820 -0.023 0.000 1.908 138 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 138 A C 2.452 180.036 177.584 -0.000 0.000 1.181 138 A CA 2.013 54.051 52.037 0.003 0.000 0.627 138 A CB -1.216 17.787 19.000 0.006 0.000 0.818 138 A HN 0.569 nan 8.150 nan 0.000 0.445 139 A N -0.860 121.939 122.820 -0.036 0.000 1.933 139 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 139 A C 2.102 179.673 177.584 -0.021 0.000 1.175 139 A CA 1.603 53.618 52.037 -0.037 0.000 0.628 139 A CB -0.548 18.399 19.000 -0.090 0.000 0.814 139 A HN 0.668 nan 8.150 nan 0.000 0.444 140 Q N -0.632 119.150 119.800 -0.029 0.000 2.170 140 Q HA -0.089 4.251 4.340 -0.000 0.000 0.203 140 Q C 1.962 177.970 176.000 0.014 0.000 0.976 140 Q CA 1.343 57.140 55.803 -0.010 0.000 0.858 140 Q CB -0.300 28.430 28.738 -0.014 0.000 0.907 140 Q HN 0.748 nan 8.270 nan 0.000 0.433 141 I N 0.520 121.106 120.570 0.027 0.000 2.179 141 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 141 I C 2.118 178.290 176.117 0.092 0.000 1.088 141 I CA 1.100 62.435 61.300 0.059 0.000 1.357 141 I CB -0.197 37.842 38.000 0.064 0.000 1.051 141 I HN 0.205 nan 8.210 nan 0.000 0.409 142 L N 0.459 121.730 121.223 0.079 0.000 2.083 142 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 142 L C 2.718 179.638 176.870 0.083 0.000 1.083 142 L CA 1.247 56.142 54.840 0.092 0.000 0.752 142 L CB -0.762 41.320 42.059 0.040 0.000 0.899 142 L HN 0.254 nan 8.230 nan 0.000 0.433 143 A N -0.055 122.791 122.820 0.042 0.000 2.121 143 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 143 A C 2.215 179.795 177.584 -0.007 0.000 1.154 143 A CA 0.864 52.914 52.037 0.021 0.000 0.679 143 A CB -0.576 18.429 19.000 0.009 0.000 0.795 143 A HN 0.386 nan 8.150 nan 0.000 0.458 144 L N -1.301 119.916 121.223 -0.010 0.000 2.189 144 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 144 L C 1.251 177.887 176.870 -0.391 0.000 1.097 144 L CA 0.999 55.753 54.840 -0.142 0.000 0.764 144 L CB -0.367 41.656 42.059 -0.060 0.000 0.900 144 L HN 0.519 nan 8.230 nan 0.000 0.436 145 H N -1.869 117.222 119.070 0.035 0.000 2.637 145 H HA 0.256 4.812 4.556 -0.000 0.000 0.245 145 H C -0.759 174.584 175.328 0.025 0.000 1.190 145 H CA -0.057 56.012 56.048 0.034 0.000 0.934 145 H CB 0.689 30.481 29.762 0.051 0.000 1.950 145 H HN 0.070 nan 8.280 nan 0.000 0.614 146 D N 1.226 121.667 120.400 0.068 0.000 2.328 146 D HA 0.008 4.648 4.640 -0.000 0.000 0.243 146 D C 1.351 177.665 176.300 0.024 0.000 1.324 146 D CA -0.168 53.861 54.000 0.047 0.000 0.966 146 D CB 0.950 41.776 40.800 0.043 0.000 1.324 146 D HN 0.238 nan 8.370 nan 0.000 0.549 147 T N 0.279 114.845 114.554 0.019 0.000 2.833 147 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 147 T C 1.367 176.077 174.700 0.017 0.000 1.054 147 T CA 1.058 63.165 62.100 0.011 0.000 1.135 147 T CB -0.004 68.870 68.868 0.009 0.000 0.869 147 T HN 0.353 nan 8.240 nan 0.000 0.466 148 E N 0.833 121.044 120.200 0.019 0.000 2.051 148 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 148 E C 2.123 178.739 176.600 0.027 0.000 0.991 148 E CA 1.106 57.518 56.400 0.020 0.000 0.799 148 E CB -0.303 29.407 29.700 0.017 0.000 0.748 148 E HN 0.347 nan 8.360 nan 0.000 0.449 149 L N 1.092 122.330 121.223 0.025 0.000 2.093 149 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 149 L C 2.201 179.089 176.870 0.031 0.000 1.085 149 L CA 1.831 56.687 54.840 0.027 0.000 0.755 149 L CB -0.591 41.480 42.059 0.019 0.000 0.904 149 L HN 0.027 nan 8.230 nan 0.000 0.435 150 A N -0.343 122.492 122.820 0.026 0.000 1.908 150 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 150 A C 2.355 179.968 177.584 0.048 0.000 1.181 150 A CA 1.682 53.736 52.037 0.028 0.000 0.627 150 A CB -1.622 17.387 19.000 0.014 0.000 0.818 150 A HN 0.531 nan 8.150 nan 0.000 0.445 151 G N -0.642 108.187 108.800 0.048 0.000 2.418 151 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 151 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 151 G C 1.742 176.705 174.900 0.106 0.000 1.158 151 G CA 0.829 45.968 45.100 0.065 0.000 0.771 151 G HN 0.583 nan 8.290 nan 0.000 0.545 152 R N -0.248 120.310 120.500 0.098 0.000 2.092 152 R HA 0.100 4.440 4.340 -0.000 0.000 0.231 152 R C 2.576 179.001 176.300 0.209 0.000 1.119 152 R CA 0.682 56.873 56.100 0.152 0.000 0.970 152 R CB -0.457 29.908 30.300 0.108 0.000 0.864 152 R HN 0.331 nan 8.270 nan 0.000 0.440 153 L N 0.277 121.579 121.223 0.131 0.000 2.056 153 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 153 L C 2.701 179.687 176.870 0.194 0.000 1.078 153 L CA 1.148 56.066 54.840 0.130 0.000 0.749 153 L CB -0.532 41.552 42.059 0.041 0.000 0.901 153 L HN 0.216 nan 8.230 nan 0.000 0.433 154 A N -0.566 122.345 122.820 0.152 0.000 1.940 154 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 154 A C 2.106 179.793 177.584 0.172 0.000 1.176 154 A CA 2.091 54.211 52.037 0.139 0.000 0.631 154 A CB -0.823 18.240 19.000 0.104 0.000 0.814 154 A HN 0.560 nan 8.150 nan 0.000 0.446 155 H N -2.777 116.364 119.070 0.118 0.000 2.395 155 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 155 H C 1.758 177.167 175.328 0.135 0.000 1.070 155 H CA 1.869 57.978 56.048 0.101 0.000 1.356 155 H CB -0.408 29.408 29.762 0.090 0.000 1.401 155 H HN 0.646 nan 8.280 nan 0.000 0.524 156 W N 1.571 122.844 121.300 -0.045 0.000 2.358 156 W HA -0.133 4.527 4.660 -0.000 0.000 0.303 156 W C 2.361 178.817 176.519 -0.104 0.000 1.208 156 W CA 1.866 59.158 57.345 -0.090 0.000 1.274 156 W CB 0.005 29.469 29.460 0.007 0.000 1.138 156 W HN 0.070 nan 8.180 nan 0.000 0.515 157 R N -0.439 120.225 120.500 0.273 0.000 2.075 157 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 157 R C 2.117 178.391 176.300 -0.043 0.000 1.126 157 R CA 1.768 57.956 56.100 0.145 0.000 0.963 157 R CB -0.779 29.624 30.300 0.172 0.000 0.858 157 R HN 0.184 nan 8.270 nan 0.000 0.435 158 Q N 0.621 120.384 119.800 -0.060 0.000 2.124 158 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 158 Q C 1.903 177.792 176.000 -0.186 0.000 0.977 158 Q CA 1.985 57.731 55.803 -0.095 0.000 0.850 158 Q CB -0.033 28.671 28.738 -0.055 0.000 0.901 158 Q HN 0.126 nan 8.270 nan 0.000 0.429 159 S N 0.556 116.058 115.700 -0.330 0.000 2.368 159 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 159 S C 1.779 176.180 174.600 -0.332 0.000 1.030 159 S CA 1.383 59.364 58.200 -0.365 0.000 0.999 159 S CB -0.395 62.496 63.200 -0.515 0.000 0.844 159 S HN 0.721 nan 8.310 nan 0.000 0.459 160 Q N 0.922 120.474 119.800 -0.414 0.000 2.119 160 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 160 Q C 1.775 177.659 176.000 -0.193 0.000 0.972 160 Q CA 1.779 57.365 55.803 -0.361 0.000 0.847 160 Q CB -0.927 27.526 28.738 -0.476 0.000 0.903 160 Q HN 0.321 nan 8.270 nan 0.000 0.433 161 T N 1.637 116.105 114.554 -0.143 0.000 2.708 161 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 161 T C 1.195 175.844 174.700 -0.084 0.000 1.037 161 T CA 1.479 63.527 62.100 -0.086 0.000 1.146 161 T CB -0.397 68.436 68.868 -0.057 0.000 0.865 161 T HN 0.384 nan 8.240 nan 0.000 0.435 162 D N 1.134 121.475 120.400 -0.099 0.000 2.144 162 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 162 D C 1.900 178.151 176.300 -0.081 0.000 0.984 162 D CA 0.879 54.831 54.000 -0.080 0.000 0.834 162 D CB -0.421 40.330 40.800 -0.083 0.000 0.955 162 D HN 0.302 nan 8.370 nan 0.000 0.465 163 D N -0.047 120.289 120.400 -0.107 0.000 2.144 163 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 163 D C 2.240 178.496 176.300 -0.073 0.000 0.984 163 D CA 0.389 54.331 54.000 -0.096 0.000 0.834 163 D CB -0.123 40.602 40.800 -0.126 0.000 0.955 163 D HN 0.098 nan 8.370 nan 0.000 0.465 164 V N 0.695 120.566 119.914 -0.071 0.000 2.323 164 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 164 V C 2.560 178.630 176.094 -0.040 0.000 1.041 164 V CA 0.982 63.252 62.300 -0.051 0.000 1.025 164 V CB -0.401 31.394 31.823 -0.047 0.000 0.656 164 V HN 0.192 nan 8.190 nan 0.000 0.451 165 L N -0.083 121.116 121.223 -0.041 0.000 2.141 165 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 165 L C 2.004 178.857 176.870 -0.029 0.000 1.094 165 L CA 1.186 56.008 54.840 -0.031 0.000 0.763 165 L CB -0.606 41.435 42.059 -0.030 0.000 0.908 165 L HN 0.342 nan 8.230 nan 0.000 0.437 166 D N 0.041 120.420 120.400 -0.034 0.000 2.363 166 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 166 D C 0.225 176.510 176.300 -0.026 0.000 0.994 166 D CA 0.734 54.717 54.000 -0.029 0.000 0.890 166 D CB -0.109 40.671 40.800 -0.033 0.000 0.906 166 D HN 0.387 nan 8.370 nan 0.000 0.530 167 N N 0.449 119.132 118.700 -0.028 0.000 2.723 167 N HA 0.118 4.858 4.740 -0.000 0.000 0.290 167 N C -1.910 173.587 175.510 -0.021 0.000 1.882 167 N CA -0.698 52.338 53.050 -0.024 0.000 0.851 167 N CB 1.703 40.174 38.487 -0.027 0.000 1.234 167 N HN -0.020 nan 8.380 nan 0.000 0.491 168 P HA -0.079 nan 4.420 nan 0.000 0.225 168 P C -0.377 176.915 177.300 -0.014 0.000 1.156 168 P CA 1.107 64.197 63.100 -0.016 0.000 0.787 168 P CB 0.411 32.102 31.700 -0.014 0.000 0.802 169 D N 0.879 121.271 120.400 -0.013 0.000 2.373 169 D HA 0.132 4.772 4.640 -0.000 0.000 0.227 169 D C -1.597 174.696 176.300 -0.012 0.000 1.091 169 D CA -2.456 51.537 54.000 -0.011 0.000 0.840 169 D CB 1.697 42.492 40.800 -0.010 0.000 1.060 169 D HN -0.005 nan 8.370 nan 0.000 0.502 170 P HA -0.011 nan 4.420 nan 0.000 0.233 170 P C 0.848 178.142 177.300 -0.010 0.000 1.167 170 P CA 0.356 63.449 63.100 -0.012 0.000 0.770 170 P CB 0.465 32.158 31.700 -0.011 0.000 0.837 171 R N -0.140 120.354 120.500 -0.009 0.000 2.276 171 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 171 R C 0.819 177.115 176.300 -0.008 0.000 1.017 171 R CA 0.489 56.585 56.100 -0.008 0.000 1.010 171 R CB -0.019 30.277 30.300 -0.007 0.000 0.900 171 R HN 0.402 nan 8.270 nan 0.000 0.469 172 E N 0.989 121.184 120.200 -0.009 0.000 2.202 172 E HA 0.158 4.507 4.350 -0.000 0.000 0.272 172 E C -0.393 176.200 176.600 -0.010 0.000 0.951 172 E CA -0.590 55.805 56.400 -0.009 0.000 0.813 172 E CB 1.468 31.162 29.700 -0.009 0.000 1.151 172 E HN 0.039 nan 8.360 nan 0.000 0.398 173 E N 0.000 120.194 120.200 -0.009 0.000 2.725 173 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 173 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 173 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 173 E HN 0.000 nan 8.360 nan 0.000 0.440