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 1fcs_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKVGVRVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 1.916 121.823 119.914 -0.012 0.000 2.623 1 V HA 0.525 4.645 4.120 -0.001 0.000 0.304 1 V C -0.893 175.182 176.094 -0.031 0.000 1.054 1 V CA -0.579 61.724 62.300 0.005 0.000 0.882 1 V CB 1.954 33.785 31.823 0.013 0.000 1.002 1 V HN 0.715 nan 8.190 nan 0.000 0.424 2 L N 3.725 124.920 121.223 -0.047 0.000 2.395 2 L HA 0.558 4.897 4.340 -0.001 0.000 0.269 2 L C 0.908 177.727 176.870 -0.085 0.000 1.133 2 L CA 0.712 55.400 54.840 -0.254 0.000 0.812 2 L CB 1.717 43.221 42.059 -0.926 0.000 1.125 2 L HN 0.900 nan 8.230 nan 0.000 0.452 3 S N 0.466 116.093 115.700 -0.121 0.000 2.652 3 S HA 0.209 4.678 4.470 -0.001 0.000 0.270 3 S C 0.910 175.563 174.600 0.089 0.000 1.243 3 S CA -0.353 57.850 58.200 0.004 0.000 0.999 3 S CB 1.139 64.326 63.200 -0.021 0.000 0.973 3 S HN 0.634 nan 8.310 nan 0.000 0.544 4 E N 1.899 122.196 120.200 0.161 0.000 2.160 4 E HA -0.024 4.325 4.350 -0.001 0.000 0.195 4 E C 1.957 178.651 176.600 0.156 0.000 0.991 4 E CA 1.876 58.408 56.400 0.221 0.000 0.810 4 E CB -1.109 28.676 29.700 0.143 0.000 0.742 4 E HN 0.864 nan 8.360 nan 0.000 0.466 5 G N 0.236 109.077 108.800 0.070 0.000 2.418 5 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 5 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 5 G C 1.398 176.302 174.900 0.007 0.000 1.158 5 G CA 0.907 46.026 45.100 0.032 0.000 0.771 5 G HN 0.380 nan 8.290 nan 0.000 0.545 6 E N -0.340 119.824 120.200 -0.060 0.000 2.047 6 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 6 E C 2.224 178.740 176.600 -0.140 0.000 0.987 6 E CA 0.788 57.093 56.400 -0.160 0.000 0.799 6 E CB -0.234 29.287 29.700 -0.298 0.000 0.752 6 E HN 0.699 nan 8.360 nan 0.000 0.449 7 W N 1.735 123.044 121.300 0.015 0.000 2.338 7 W HA -0.209 4.451 4.660 -0.001 0.000 0.304 7 W C 2.515 179.059 176.519 0.041 0.000 1.212 7 W CA 0.882 58.240 57.345 0.021 0.000 1.264 7 W CB -0.129 29.340 29.460 0.015 0.000 1.142 7 W HN 0.122 nan 8.180 nan 0.000 0.512 8 Q N 0.086 120.044 119.800 0.262 0.000 2.096 8 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 8 Q C 2.182 178.287 176.000 0.176 0.000 0.982 8 Q CA 1.613 57.527 55.803 0.186 0.000 0.850 8 Q CB -0.638 28.165 28.738 0.109 0.000 0.901 8 Q HN 0.418 nan 8.270 nan 0.000 0.422 9 L N -0.315 120.982 121.223 0.123 0.000 2.083 9 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 9 L C 2.328 179.321 176.870 0.206 0.000 1.083 9 L CA 0.700 55.616 54.840 0.127 0.000 0.752 9 L CB -0.383 41.702 42.059 0.043 0.000 0.899 9 L HN 0.087 nan 8.230 nan 0.000 0.433 10 V N 0.023 120.052 119.914 0.192 0.000 2.270 10 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 10 V C 2.318 178.586 176.094 0.290 0.000 1.043 10 V CA 1.628 64.069 62.300 0.235 0.000 1.014 10 V CB -0.328 31.619 31.823 0.207 0.000 0.645 10 V HN 0.339 nan 8.190 nan 0.000 0.447 11 L N -0.610 120.786 121.223 0.289 0.000 2.141 11 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 11 L C 2.524 179.545 176.870 0.252 0.000 1.094 11 L CA 1.742 56.742 54.840 0.267 0.000 0.763 11 L CB -0.768 41.417 42.059 0.209 0.000 0.908 11 L HN 0.470 nan 8.230 nan 0.000 0.437 12 H N 0.133 119.289 119.070 0.144 0.000 2.357 12 H HA -0.119 4.436 4.556 -0.001 0.000 0.301 12 H C 2.015 177.381 175.328 0.064 0.000 1.082 12 H CA 1.911 58.015 56.048 0.093 0.000 1.342 12 H CB 0.103 29.913 29.762 0.079 0.000 1.389 12 H HN 0.095 nan 8.280 nan 0.000 0.511 13 V N -0.792 119.183 119.914 0.102 0.000 2.453 13 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 13 V C 2.458 178.455 176.094 -0.163 0.000 1.048 13 V CA 1.574 63.836 62.300 -0.064 0.000 1.049 13 V CB -1.147 30.745 31.823 0.115 0.000 0.672 13 V HN 0.565 nan 8.190 nan 0.000 0.457 14 W N 1.459 122.674 121.300 -0.142 0.000 2.325 14 W HA -0.280 4.380 4.660 -0.001 0.000 0.299 14 W C 2.540 178.938 176.519 -0.202 0.000 1.215 14 W CA 2.488 59.736 57.345 -0.161 0.000 1.244 14 W CB -0.177 29.246 29.460 -0.062 0.000 1.140 14 W HN 0.368 nan 8.180 nan 0.000 0.523 15 A N 0.653 123.410 122.820 -0.106 0.000 1.978 15 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 15 A C 1.940 179.343 177.584 -0.301 0.000 1.170 15 A CA 1.824 53.760 52.037 -0.168 0.000 0.636 15 A CB -0.575 18.363 19.000 -0.104 0.000 0.810 15 A HN 0.128 nan 8.150 nan 0.000 0.448 16 K N -0.312 119.839 120.400 -0.415 0.000 2.103 16 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 16 K C 1.941 178.237 176.600 -0.507 0.000 1.052 16 K CA 1.139 57.167 56.287 -0.431 0.000 0.945 16 K CB -1.110 31.040 32.500 -0.583 0.000 0.722 16 K HN 0.345 nan 8.250 nan 0.000 0.443 17 V N 2.329 121.740 119.914 -0.838 0.000 2.332 17 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 17 V C 2.063 177.658 176.094 -0.832 0.000 1.055 17 V CA 1.746 63.313 62.300 -1.222 0.000 1.038 17 V CB -0.516 30.335 31.823 -1.620 0.000 0.651 17 V HN 0.384 nan 8.190 nan 0.000 0.450 18 E N 0.240 120.037 120.200 -0.672 0.000 2.331 18 E HA -0.178 4.172 4.350 -0.001 0.000 0.199 18 E C 2.201 178.682 176.600 -0.198 0.000 1.008 18 E CA 1.018 57.194 56.400 -0.374 0.000 0.843 18 E CB -0.266 29.284 29.700 -0.250 0.000 0.761 18 E HN 0.640 nan 8.360 nan 0.000 0.507 19 A N 1.432 124.150 122.820 -0.171 0.000 2.067 19 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 19 A C 1.082 178.651 177.584 -0.026 0.000 1.158 19 A CA 1.232 53.227 52.037 -0.071 0.000 0.661 19 A CB 0.215 19.192 19.000 -0.037 0.000 0.801 19 A HN 0.125 nan 8.150 nan 0.000 0.452 20 D N -1.491 118.909 120.400 -0.000 0.000 2.978 20 D HA 0.297 4.937 4.640 -0.001 0.000 0.268 20 D C 0.689 177.050 176.300 0.102 0.000 1.252 20 D CA -0.213 53.825 54.000 0.064 0.000 0.771 20 D CB 0.138 40.993 40.800 0.091 0.000 1.361 20 D HN -0.118 nan 8.370 nan 0.000 0.558 21 V N 1.431 121.339 119.914 -0.010 0.000 2.287 21 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 21 V C 2.644 178.751 176.094 0.022 0.000 1.053 21 V CA 2.316 64.597 62.300 -0.032 0.000 1.027 21 V CB -0.816 30.981 31.823 -0.043 0.000 0.646 21 V HN 0.556 nan 8.190 nan 0.000 0.447 22 A N 0.531 123.359 122.820 0.013 0.000 1.908 22 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 22 A C 2.424 180.000 177.584 -0.014 0.000 1.181 22 A CA 2.088 54.126 52.037 0.002 0.000 0.627 22 A CB -1.267 17.730 19.000 -0.005 0.000 0.818 22 A HN 0.547 nan 8.150 nan 0.000 0.445 23 G N -1.446 107.341 108.800 -0.022 0.000 2.402 23 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.216 23 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.216 23 G C 1.375 176.204 174.900 -0.118 0.000 1.162 23 G CA 1.256 46.303 45.100 -0.088 0.000 0.777 23 G HN 0.691 nan 8.290 nan 0.000 0.539 24 H N 0.145 119.160 119.070 -0.092 0.000 2.363 24 H HA 0.076 4.631 4.556 -0.001 0.000 0.301 24 H C 2.823 178.101 175.328 -0.083 0.000 1.074 24 H CA 1.156 57.146 56.048 -0.097 0.000 1.354 24 H CB -0.381 29.298 29.762 -0.139 0.000 1.397 24 H HN 0.338 nan 8.280 nan 0.000 0.516 25 G N 0.202 109.033 108.800 0.052 0.000 2.476 25 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.218 25 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.218 25 G C 1.625 176.495 174.900 -0.051 0.000 1.164 25 G CA 1.069 46.174 45.100 0.009 0.000 0.768 25 G HN 0.423 nan 8.290 nan 0.000 0.560 26 Q N -0.107 119.652 119.800 -0.068 0.000 2.050 26 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 26 Q C 2.109 178.039 176.000 -0.117 0.000 0.980 26 Q CA 1.812 57.550 55.803 -0.107 0.000 0.840 26 Q CB -0.111 28.570 28.738 -0.095 0.000 0.898 26 Q HN 0.357 nan 8.270 nan 0.000 0.424 27 D N 0.006 120.348 120.400 -0.098 0.000 2.144 27 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 27 D C 1.752 178.008 176.300 -0.074 0.000 0.984 27 D CA 1.035 54.983 54.000 -0.088 0.000 0.834 27 D CB -0.066 40.675 40.800 -0.098 0.000 0.955 27 D HN 0.355 nan 8.370 nan 0.000 0.465 28 I N 0.192 120.725 120.570 -0.061 0.000 2.252 28 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 28 I C 2.347 178.359 176.117 -0.175 0.000 1.102 28 I CA 0.585 61.852 61.300 -0.056 0.000 1.385 28 I CB -0.046 37.957 38.000 0.004 0.000 1.064 28 I HN -0.010 nan 8.210 nan 0.000 0.414 29 L N 0.271 121.325 121.223 -0.282 0.000 2.027 29 L HA -0.215 4.125 4.340 -0.001 0.000 0.206 29 L C 2.552 179.008 176.870 -0.689 0.000 1.074 29 L CA 1.590 56.051 54.840 -0.632 0.000 0.745 29 L CB -0.466 41.218 42.059 -0.624 0.000 0.898 29 L HN 0.214 nan 8.230 nan 0.000 0.433 30 I N -0.319 120.056 120.570 -0.325 0.000 2.286 30 I HA -0.307 3.863 4.170 -0.001 0.000 0.248 30 I C 2.797 178.836 176.117 -0.130 0.000 1.115 30 I CA 0.997 62.206 61.300 -0.152 0.000 1.392 30 I CB -0.234 37.713 38.000 -0.088 0.000 1.065 30 I HN 0.234 nan 8.210 nan 0.000 0.418 31 R N 1.292 121.704 120.500 -0.148 0.000 2.083 31 R HA -0.219 4.121 4.340 -0.001 0.000 0.237 31 R C 2.157 178.388 176.300 -0.115 0.000 1.137 31 R CA 1.679 57.701 56.100 -0.130 0.000 0.951 31 R CB -0.807 29.429 30.300 -0.107 0.000 0.851 31 R HN 0.243 nan 8.270 nan 0.000 0.434 32 L N -0.197 120.935 121.223 -0.152 0.000 1.970 32 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 32 L C 1.937 178.835 176.870 0.045 0.000 1.071 32 L CA 1.910 56.704 54.840 -0.077 0.000 0.751 32 L CB -0.818 41.099 42.059 -0.238 0.000 0.889 32 L HN 0.182 nan 8.230 nan 0.000 0.432 33 F N 0.237 120.177 119.950 -0.016 0.000 2.161 33 F HA -0.188 4.339 4.527 -0.001 0.000 0.300 33 F C 2.458 178.216 175.800 -0.070 0.000 1.089 33 F CA 1.266 59.245 58.000 -0.036 0.000 1.282 33 F CB -1.141 37.819 39.000 -0.067 0.000 1.010 33 F HN 0.155 nan 8.300 nan 0.000 0.485 34 K N -0.233 120.208 120.400 0.070 0.000 2.031 34 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 34 K C 2.237 178.763 176.600 -0.123 0.000 1.049 34 K CA 1.497 57.766 56.287 -0.031 0.000 0.939 34 K CB -0.384 32.078 32.500 -0.062 0.000 0.717 34 K HN 0.111 nan 8.250 nan 0.000 0.438 35 S N 0.027 115.617 115.700 -0.184 0.000 2.383 35 S HA -0.067 4.402 4.470 -0.001 0.000 0.227 35 S C 0.519 174.647 174.600 -0.787 0.000 1.026 35 S CA 0.845 58.789 58.200 -0.426 0.000 0.981 35 S CB -0.068 62.883 63.200 -0.416 0.000 0.818 35 S HN 0.329 nan 8.310 nan 0.000 0.472 36 H N -0.245 118.705 119.070 -0.199 0.000 2.488 36 H HA 0.235 4.790 4.556 -0.001 0.000 0.237 36 H C -2.437 172.840 175.328 -0.086 0.000 1.395 36 H CA -1.611 54.281 56.048 -0.259 0.000 1.491 36 H CB 0.859 30.294 29.762 -0.546 0.000 1.567 36 H HN 0.164 nan 8.280 nan 0.000 0.508 37 P HA -0.204 nan 4.420 nan 0.000 0.221 37 P C 1.702 179.034 177.300 0.053 0.000 1.145 37 P CA 1.128 64.250 63.100 0.036 0.000 0.795 37 P CB 0.379 32.074 31.700 -0.007 0.000 0.775 38 E N 0.059 120.294 120.200 0.057 0.000 2.204 38 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 38 E C 1.416 178.064 176.600 0.080 0.000 0.989 38 E CA 1.969 58.424 56.400 0.092 0.000 0.824 38 E CB -1.645 28.149 29.700 0.157 0.000 0.756 38 E HN 0.319 nan 8.360 nan 0.000 0.477 39 T N 0.032 114.584 114.554 -0.004 0.000 2.833 39 T HA -0.134 4.216 4.350 -0.001 0.000 0.269 39 T C 1.973 176.880 174.700 0.346 0.000 1.054 39 T CA 1.043 63.171 62.100 0.046 0.000 1.135 39 T CB -0.399 68.544 68.868 0.125 0.000 0.869 39 T HN 0.136 nan 8.240 nan 0.000 0.466 40 L N 1.379 122.713 121.223 0.185 0.000 2.201 40 L HA 0.090 4.429 4.340 -0.001 0.000 0.212 40 L C 2.391 179.307 176.870 0.076 0.000 1.105 40 L CA 1.532 56.311 54.840 -0.102 0.000 0.775 40 L CB -0.713 41.096 42.059 -0.417 0.000 0.913 40 L HN 0.282 nan 8.230 nan 0.000 0.440 41 E N -0.655 119.611 120.200 0.111 0.000 2.204 41 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 41 E C 1.622 178.291 176.600 0.115 0.000 0.990 41 E CA 0.592 57.055 56.400 0.105 0.000 0.821 41 E CB 0.015 29.785 29.700 0.117 0.000 0.750 41 E HN 0.372 nan 8.360 nan 0.000 0.477 42 K N 0.090 120.585 120.400 0.158 0.000 2.442 42 K HA -0.036 4.283 4.320 -0.001 0.000 0.198 42 K C 0.093 176.569 176.600 -0.207 0.000 1.042 42 K CA 0.527 56.820 56.287 0.010 0.000 0.958 42 K CB -0.050 32.469 32.500 0.033 0.000 0.766 42 K HN 0.062 nan 8.250 nan 0.000 0.474 43 F N 1.382 121.322 119.950 -0.017 0.000 2.318 43 F HA 0.133 4.659 4.527 -0.001 0.000 0.356 43 F C 0.827 176.509 175.800 -0.198 0.000 1.109 43 F CA -0.796 57.118 58.000 -0.143 0.000 1.234 43 F CB 0.910 39.827 39.000 -0.139 0.000 1.545 43 F HN -0.146 nan 8.300 nan 0.000 0.534 44 D N 0.582 120.959 120.400 -0.037 0.000 2.191 44 D HA -0.228 4.412 4.640 -0.001 0.000 0.195 44 D C 2.286 178.558 176.300 -0.047 0.000 1.003 44 D CA 1.387 55.369 54.000 -0.030 0.000 0.867 44 D CB 0.008 40.785 40.800 -0.038 0.000 0.926 44 D HN 0.410 nan 8.370 nan 0.000 0.450 45 R N -0.966 119.424 120.500 -0.183 0.000 2.081 45 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 45 R C 1.455 177.692 176.300 -0.105 0.000 1.131 45 R CA 1.146 57.075 56.100 -0.285 0.000 0.960 45 R CB -0.043 29.863 30.300 -0.657 0.000 0.856 45 R HN 0.180 nan 8.270 nan 0.000 0.436 46 F N -0.430 119.632 119.950 0.186 0.000 2.731 46 F HA 0.281 4.807 4.527 -0.001 0.000 0.298 46 F C 1.659 177.397 175.800 -0.102 0.000 1.106 46 F CA -0.381 57.620 58.000 0.002 0.000 1.329 46 F CB -0.302 38.556 39.000 -0.237 0.000 1.100 46 F HN -0.171 nan 8.300 nan 0.000 0.592 47 K N 0.687 121.168 120.400 0.134 0.000 2.148 47 K HA -0.302 4.017 4.320 -0.001 0.000 0.213 47 K C 2.239 178.863 176.600 0.040 0.000 1.050 47 K CA 2.254 58.581 56.287 0.066 0.000 0.932 47 K CB -0.485 32.068 32.500 0.088 0.000 0.717 47 K HN 0.473 nan 8.250 nan 0.000 0.462 48 H N 0.346 119.428 119.070 0.019 0.000 2.421 48 H HA -0.078 4.477 4.556 -0.001 0.000 0.298 48 H C 0.483 175.815 175.328 0.007 0.000 1.087 48 H CA 0.512 56.569 56.048 0.015 0.000 1.330 48 H CB -1.006 28.771 29.762 0.024 0.000 1.388 48 H HN 0.112 nan 8.280 nan 0.000 0.526 49 L N 2.171 123.047 121.223 -0.578 0.000 2.615 49 L HA -0.034 4.305 4.340 -0.001 0.000 0.271 49 L C 1.352 178.115 176.870 -0.178 0.000 1.183 49 L CA 0.268 54.880 54.840 -0.380 0.000 0.933 49 L CB 0.463 42.301 42.059 -0.369 0.000 1.199 49 L HN 0.185 nan 8.230 nan 0.000 0.487 50 K N 1.114 121.451 120.400 -0.105 0.000 2.168 50 K HA 0.040 4.359 4.320 -0.001 0.000 0.201 50 K C 0.829 177.397 176.600 -0.054 0.000 1.049 50 K CA 0.838 57.088 56.287 -0.061 0.000 0.974 50 K CB 0.318 32.801 32.500 -0.030 0.000 0.792 50 K HN 0.798 nan 8.250 nan 0.000 0.463 51 T N -2.536 111.986 114.554 -0.053 0.000 2.926 51 T HA 0.201 4.551 4.350 -0.001 0.000 0.289 51 T C 0.796 175.468 174.700 -0.045 0.000 1.054 51 T CA -0.906 61.169 62.100 -0.042 0.000 1.015 51 T CB 2.143 70.992 68.868 -0.032 0.000 1.167 51 T HN 0.095 nan 8.240 nan 0.000 0.526 52 E N 0.269 120.448 120.200 -0.036 0.000 2.153 52 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 52 E C 2.151 178.726 176.600 -0.041 0.000 0.988 52 E CA 1.132 57.510 56.400 -0.036 0.000 0.811 52 E CB -0.449 29.231 29.700 -0.033 0.000 0.746 52 E HN 0.765 nan 8.360 nan 0.000 0.466 53 A N 1.291 124.089 122.820 -0.037 0.000 1.902 53 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 53 A C 1.902 179.462 177.584 -0.040 0.000 1.181 53 A CA 1.627 53.643 52.037 -0.035 0.000 0.623 53 A CB -0.450 18.533 19.000 -0.027 0.000 0.818 53 A HN 0.336 nan 8.150 nan 0.000 0.443 54 E N -0.608 119.565 120.200 -0.045 0.000 2.077 54 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 54 E C 2.086 178.642 176.600 -0.074 0.000 0.989 54 E CA 1.373 57.742 56.400 -0.051 0.000 0.800 54 E CB -0.310 29.353 29.700 -0.062 0.000 0.746 54 E HN 0.654 nan 8.360 nan 0.000 0.452 55 M N 0.721 120.269 119.600 -0.086 0.000 2.108 55 M HA -0.201 4.279 4.480 -0.001 0.000 0.261 55 M C 2.170 178.412 176.300 -0.097 0.000 1.066 55 M CA 1.555 56.793 55.300 -0.104 0.000 1.107 55 M CB -0.166 32.396 32.600 -0.062 0.000 1.356 55 M HN -0.058 nan 8.290 nan 0.000 0.406 56 K N 0.064 120.421 120.400 -0.072 0.000 2.097 56 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 56 K C 1.842 178.407 176.600 -0.059 0.000 1.049 56 K CA 1.381 57.628 56.287 -0.067 0.000 0.933 56 K CB -0.167 32.300 32.500 -0.055 0.000 0.717 56 K HN 0.302 nan 8.250 nan 0.000 0.442 57 A N 0.603 123.394 122.820 -0.049 0.000 2.208 57 A HA 0.006 4.325 4.320 -0.001 0.000 0.209 57 A C 0.984 178.552 177.584 -0.026 0.000 1.161 57 A CA 0.173 52.191 52.037 -0.032 0.000 0.782 57 A CB 0.055 19.044 19.000 -0.018 0.000 0.816 57 A HN 0.145 nan 8.150 nan 0.000 0.477 58 S N 0.015 115.686 115.700 -0.048 0.000 2.430 58 S HA 0.202 4.671 4.470 -0.001 0.000 0.282 58 S C 0.904 175.481 174.600 -0.038 0.000 1.186 58 S CA -0.209 57.969 58.200 -0.037 0.000 1.060 58 S CB 0.645 63.792 63.200 -0.088 0.000 0.966 58 S HN 0.452 nan 8.310 nan 0.000 0.501 59 E N 3.744 123.948 120.200 0.006 0.000 2.150 59 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 59 E C 1.136 177.753 176.600 0.029 0.000 0.985 59 E CA 1.390 57.797 56.400 0.012 0.000 0.814 59 E CB -0.012 29.704 29.700 0.026 0.000 0.752 59 E HN 0.760 nan 8.360 nan 0.000 0.466 60 D N -0.748 119.696 120.400 0.073 0.000 2.144 60 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 60 D C 1.671 178.029 176.300 0.096 0.000 0.984 60 D CA 0.562 54.665 54.000 0.172 0.000 0.834 60 D CB -0.079 40.918 40.800 0.328 0.000 0.955 60 D HN 0.174 nan 8.370 nan 0.000 0.465 61 L N 0.825 121.913 121.223 -0.225 0.000 2.109 61 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 61 L C 1.984 178.697 176.870 -0.262 0.000 1.086 61 L CA 1.744 56.201 54.840 -0.638 0.000 0.760 61 L CB -0.559 41.070 42.059 -0.715 0.000 0.910 61 L HN -0.150 nan 8.230 nan 0.000 0.437 62 K N -0.227 120.092 120.400 -0.136 0.000 2.032 62 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 62 K C 2.071 178.664 176.600 -0.011 0.000 1.048 62 K CA 1.740 57.986 56.287 -0.068 0.000 0.927 62 K CB -0.098 32.375 32.500 -0.045 0.000 0.712 62 K HN 0.290 nan 8.250 nan 0.000 0.441 63 K N 0.071 120.488 120.400 0.028 0.000 2.063 63 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 63 K C 2.011 178.676 176.600 0.108 0.000 1.048 63 K CA 1.649 57.981 56.287 0.074 0.000 0.928 63 K CB -0.165 32.394 32.500 0.098 0.000 0.713 63 K HN 0.033 nan 8.250 nan 0.000 0.442 64 V N 0.822 120.823 119.914 0.145 0.000 2.453 64 V HA -0.137 3.982 4.120 -0.001 0.000 0.247 64 V C 2.410 178.589 176.094 0.141 0.000 1.048 64 V CA 2.064 64.491 62.300 0.212 0.000 1.049 64 V CB -0.817 31.233 31.823 0.379 0.000 0.672 64 V HN 0.483 nan 8.190 nan 0.000 0.457 65 G N -0.128 108.703 108.800 0.051 0.000 2.418 65 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 65 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 65 G C 1.673 176.609 174.900 0.059 0.000 1.158 65 G CA 1.184 46.300 45.100 0.027 0.000 0.771 65 G HN 0.372 nan 8.290 nan 0.000 0.545 66 V N 0.538 120.486 119.914 0.057 0.000 2.343 66 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 66 V C 2.942 179.090 176.094 0.089 0.000 1.051 66 V CA 2.108 64.446 62.300 0.063 0.000 1.036 66 V CB -0.440 31.413 31.823 0.051 0.000 0.654 66 V HN 0.304 nan 8.190 nan 0.000 0.451 67 R N -0.745 119.820 120.500 0.107 0.000 2.092 67 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 67 R C 2.207 178.588 176.300 0.134 0.000 1.119 67 R CA 1.162 57.336 56.100 0.124 0.000 0.970 67 R CB -0.433 29.955 30.300 0.147 0.000 0.864 67 R HN 0.386 nan 8.270 nan 0.000 0.440 68 V N 1.222 121.223 119.914 0.145 0.000 2.270 68 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 68 V C 2.239 178.405 176.094 0.120 0.000 1.043 68 V CA 1.650 64.037 62.300 0.145 0.000 1.014 68 V CB -0.348 31.571 31.823 0.160 0.000 0.645 68 V HN 0.306 nan 8.190 nan 0.000 0.447 69 L N -0.490 120.816 121.223 0.138 0.000 2.093 69 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 69 L C 2.622 179.634 176.870 0.238 0.000 1.085 69 L CA 1.887 56.856 54.840 0.216 0.000 0.755 69 L CB -1.085 41.076 42.059 0.171 0.000 0.904 69 L HN 0.382 nan 8.230 nan 0.000 0.435 70 T N 0.179 114.826 114.554 0.156 0.000 2.684 70 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 70 T C 2.016 176.775 174.700 0.097 0.000 1.036 70 T CA 1.461 63.643 62.100 0.135 0.000 1.148 70 T CB -0.211 68.716 68.868 0.098 0.000 0.863 70 T HN 0.450 nan 8.240 nan 0.000 0.436 71 A N 1.143 124.006 122.820 0.073 0.000 1.898 71 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 71 A C 2.252 179.803 177.584 -0.054 0.000 1.181 71 A CA 1.274 53.328 52.037 0.029 0.000 0.620 71 A CB -0.781 18.249 19.000 0.049 0.000 0.819 71 A HN 0.412 nan 8.150 nan 0.000 0.442 72 L N 0.152 121.322 121.223 -0.089 0.000 2.046 72 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 72 L C 2.354 179.003 176.870 -0.369 0.000 1.077 72 L CA 2.311 56.980 54.840 -0.285 0.000 0.747 72 L CB -1.023 40.870 42.059 -0.277 0.000 0.896 72 L HN 0.285 nan 8.230 nan 0.000 0.432 73 G N -0.985 107.705 108.800 -0.183 0.000 2.418 73 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 73 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 73 G C 1.597 176.383 174.900 -0.190 0.000 1.158 73 G CA 0.780 45.728 45.100 -0.252 0.000 0.771 73 G HN 0.637 nan 8.290 nan 0.000 0.545 74 A N 0.457 123.231 122.820 -0.077 0.000 1.933 74 A HA 0.101 4.420 4.320 -0.001 0.000 0.218 74 A C 2.384 179.917 177.584 -0.086 0.000 1.175 74 A CA 1.142 53.147 52.037 -0.053 0.000 0.628 74 A CB -0.287 18.709 19.000 -0.007 0.000 0.814 74 A HN 0.386 nan 8.150 nan 0.000 0.444 75 I N -0.452 120.046 120.570 -0.121 0.000 2.202 75 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 75 I C 2.321 178.374 176.117 -0.106 0.000 1.091 75 I CA 0.991 62.241 61.300 -0.083 0.000 1.368 75 I CB -0.235 37.679 38.000 -0.143 0.000 1.058 75 I HN 0.285 nan 8.210 nan 0.000 0.410 76 L N 0.385 121.468 121.223 -0.234 0.000 2.083 76 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 76 L C 2.356 179.069 176.870 -0.262 0.000 1.083 76 L CA 1.486 56.200 54.840 -0.209 0.000 0.752 76 L CB -0.561 41.261 42.059 -0.394 0.000 0.899 76 L HN 0.177 nan 8.230 nan 0.000 0.433 77 K N -0.356 119.907 120.400 -0.229 0.000 2.283 77 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 77 K C 1.859 178.325 176.600 -0.225 0.000 1.048 77 K CA 0.614 56.790 56.287 -0.184 0.000 0.948 77 K CB 0.048 32.491 32.500 -0.096 0.000 0.742 77 K HN 0.041 nan 8.250 nan 0.000 0.458 78 K N 0.979 121.252 120.400 -0.213 0.000 2.365 78 K HA -0.015 4.305 4.320 -0.001 0.000 0.199 78 K C 0.143 176.537 176.600 -0.344 0.000 1.045 78 K CA 0.573 56.752 56.287 -0.180 0.000 0.962 78 K CB 0.005 32.472 32.500 -0.056 0.000 0.759 78 K HN 0.074 nan 8.250 nan 0.000 0.469 79 K N -0.650 119.295 120.400 -0.758 0.000 3.071 79 K HA -0.252 4.068 4.320 -0.001 0.000 0.265 79 K C 0.637 176.686 176.600 -0.919 0.000 1.060 79 K CA 0.356 55.697 56.287 -1.575 0.000 0.767 79 K CB -1.740 29.972 32.500 -1.314 0.000 1.241 79 K HN 0.474 nan 8.250 nan 0.000 0.486 80 G N -0.745 107.744 108.800 -0.520 0.000 2.238 80 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 80 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 80 G C -0.187 174.223 174.900 -0.816 0.000 0.996 80 G CA 0.184 44.995 45.100 -0.481 0.000 0.632 80 G HN 0.522 nan 8.290 nan 0.000 0.503 81 H N 1.170 120.009 119.070 -0.385 0.000 2.588 81 H HA 0.463 5.019 4.556 -0.000 0.000 0.223 81 H C 1.253 176.475 175.328 -0.176 0.000 1.804 81 H CA 0.245 56.133 56.048 -0.266 0.000 1.269 81 H CB -0.364 29.294 29.762 -0.172 0.000 1.670 81 H HN 0.741 nan 8.280 nan 0.000 0.539 82 H N -0.754 118.335 119.070 0.032 0.000 2.528 82 H HA 0.144 4.699 4.556 -0.001 0.000 0.282 82 H C 0.437 175.791 175.328 0.042 0.000 1.097 82 H CA -0.242 55.825 56.048 0.031 0.000 1.121 82 H CB 0.573 30.353 29.762 0.030 0.000 1.590 82 H HN 0.272 nan 8.280 nan 0.000 0.553 83 E N 2.726 123.084 120.200 0.264 0.000 2.055 83 E HA -0.269 4.081 4.350 -0.001 0.000 0.209 83 E C 2.497 179.172 176.600 0.125 0.000 1.036 83 E CA 2.099 58.608 56.400 0.183 0.000 0.849 83 E CB -0.623 29.139 29.700 0.103 0.000 0.767 83 E HN 0.588 nan 8.360 nan 0.000 0.461 84 A N 0.711 123.589 122.820 0.097 0.000 1.917 84 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 84 A C 2.070 179.697 177.584 0.071 0.000 1.182 84 A CA 2.110 54.189 52.037 0.070 0.000 0.633 84 A CB -0.638 18.394 19.000 0.053 0.000 0.819 84 A HN 0.228 nan 8.150 nan 0.000 0.448 85 E N -0.881 119.370 120.200 0.084 0.000 2.208 85 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 85 E C 1.769 178.410 176.600 0.068 0.000 0.988 85 E CA 0.557 57.000 56.400 0.072 0.000 0.828 85 E CB -0.198 29.546 29.700 0.074 0.000 0.763 85 E HN 0.470 nan 8.360 nan 0.000 0.478 86 L N 0.720 121.983 121.223 0.067 0.000 2.109 86 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 86 L C 1.657 178.555 176.870 0.046 0.000 1.086 86 L CA 1.543 56.405 54.840 0.037 0.000 0.760 86 L CB -0.135 41.918 42.059 -0.010 0.000 0.910 86 L HN -0.055 nan 8.230 nan 0.000 0.437 87 K N -0.086 120.348 120.400 0.056 0.000 2.000 87 K HA -0.183 4.137 4.320 -0.001 0.000 0.218 87 K C -0.522 176.116 176.600 0.063 0.000 1.053 87 K CA 2.213 58.534 56.287 0.056 0.000 0.946 87 K CB -1.542 30.988 32.500 0.050 0.000 0.723 87 K HN 0.319 nan 8.250 nan 0.000 0.446 88 P HA -0.159 nan 4.420 nan 0.000 0.221 88 P C 1.343 178.708 177.300 0.109 0.000 1.150 88 P CA 1.131 64.274 63.100 0.072 0.000 0.800 88 P CB 0.055 31.795 31.700 0.066 0.000 0.787 89 L N -0.469 120.822 121.223 0.114 0.000 2.072 89 L HA -0.069 4.271 4.340 -0.001 0.000 0.205 89 L C 2.345 179.325 176.870 0.184 0.000 1.079 89 L CA 1.841 56.765 54.840 0.141 0.000 0.752 89 L CB -0.910 41.191 42.059 0.070 0.000 0.906 89 L HN -0.047 nan 8.230 nan 0.000 0.436 90 A N -0.679 122.223 122.820 0.136 0.000 1.898 90 A HA -0.288 4.031 4.320 -0.001 0.000 0.216 90 A C 2.167 179.864 177.584 0.188 0.000 1.181 90 A CA 1.733 53.902 52.037 0.219 0.000 0.620 90 A CB -0.565 18.532 19.000 0.162 0.000 0.819 90 A HN 0.593 nan 8.150 nan 0.000 0.442 91 Q N 0.322 120.183 119.800 0.101 0.000 2.050 91 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 91 Q C 2.294 178.271 176.000 -0.039 0.000 0.980 91 Q CA 2.432 58.245 55.803 0.017 0.000 0.840 91 Q CB -0.200 28.541 28.738 0.006 0.000 0.898 91 Q HN 0.788 nan 8.270 nan 0.000 0.424 92 S N -1.052 114.667 115.700 0.030 0.000 2.387 92 S HA -0.157 4.313 4.470 -0.001 0.000 0.226 92 S C 1.512 175.978 174.600 -0.223 0.000 1.026 92 S CA 1.185 59.316 58.200 -0.115 0.000 0.972 92 S CB -0.464 62.699 63.200 -0.061 0.000 0.814 92 S HN 0.511 nan 8.310 nan 0.000 0.477 93 H N 1.653 120.726 119.070 0.006 0.000 2.428 93 H HA 0.403 4.958 4.556 -0.001 0.000 0.296 93 H C 2.422 177.592 175.328 -0.263 0.000 1.062 93 H CA 1.236 57.330 56.048 0.077 0.000 1.350 93 H CB -0.459 29.459 29.762 0.260 0.000 1.403 93 H HN 0.586 nan 8.280 nan 0.000 0.533 94 A N -0.714 121.863 122.820 -0.404 0.000 1.878 94 A HA -0.098 4.221 4.320 -0.001 0.000 0.213 94 A C 2.400 179.428 177.584 -0.928 0.000 1.192 94 A CA 1.823 53.187 52.037 -1.121 0.000 0.619 94 A CB -0.642 17.826 19.000 -0.887 0.000 0.837 94 A HN 0.455 nan 8.150 nan 0.000 0.446 95 T N -2.097 112.153 114.554 -0.506 0.000 3.039 95 T HA 0.028 4.378 4.350 -0.001 0.000 0.250 95 T C 1.894 176.393 174.700 -0.335 0.000 1.052 95 T CA 1.674 63.551 62.100 -0.372 0.000 1.125 95 T CB -0.035 68.690 68.868 -0.237 0.000 0.908 95 T HN 0.356 nan 8.240 nan 0.000 0.473 96 K N -0.088 120.075 120.400 -0.395 0.000 2.172 96 K HA 0.121 4.441 4.320 -0.001 0.000 0.203 96 K C 2.076 178.431 176.600 -0.407 0.000 1.040 96 K CA 1.107 57.140 56.287 -0.423 0.000 0.974 96 K CB -0.342 31.821 32.500 -0.562 0.000 0.857 96 K HN 0.369 nan 8.250 nan 0.000 0.464 97 H N 0.608 119.496 119.070 -0.303 0.000 2.525 97 H HA 0.214 4.769 4.556 -0.001 0.000 0.275 97 H C -0.123 175.040 175.328 -0.275 0.000 0.984 97 H CA 0.596 56.455 56.048 -0.315 0.000 1.264 97 H CB 0.194 29.691 29.762 -0.442 0.000 1.432 97 H HN 0.018 nan 8.280 nan 0.000 0.549 98 K N 0.775 121.012 120.400 -0.271 0.000 3.939 98 K HA -0.114 4.206 4.320 -0.001 0.000 0.281 98 K C -1.136 175.410 176.600 -0.090 0.000 0.981 98 K CA 0.145 56.234 56.287 -0.331 0.000 0.833 98 K CB -1.294 31.099 32.500 -0.179 0.000 1.501 98 K HN 0.206 nan 8.250 nan 0.000 0.445 99 I N 2.015 122.576 120.570 -0.016 0.000 2.328 99 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 99 I C -1.870 174.419 176.117 0.286 0.000 1.012 99 I CA -2.778 58.616 61.300 0.157 0.000 1.195 99 I CB 0.883 39.068 38.000 0.309 0.000 1.350 99 I HN 0.037 nan 8.210 nan 0.000 0.464 100 P HA 0.177 nan 4.420 nan 0.000 0.272 100 P C 1.281 178.605 177.300 0.041 0.000 1.223 100 P CA -0.351 62.749 63.100 0.001 0.000 0.784 100 P CB 1.272 32.763 31.700 -0.349 0.000 0.923 101 I N 1.043 121.636 120.570 0.038 0.000 2.335 101 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 101 I C 2.123 178.160 176.117 -0.134 0.000 1.129 101 I CA 1.781 63.034 61.300 -0.078 0.000 1.402 101 I CB -1.209 36.712 38.000 -0.132 0.000 1.069 101 I HN 0.460 nan 8.210 nan 0.000 0.424 102 K N 1.222 121.509 120.400 -0.189 0.000 2.074 102 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 102 K C 2.083 178.364 176.600 -0.532 0.000 1.048 102 K CA 1.762 57.843 56.287 -0.344 0.000 0.926 102 K CB -0.449 31.880 32.500 -0.285 0.000 0.713 102 K HN 0.169 nan 8.250 nan 0.000 0.444 103 Y N 0.595 120.637 120.300 -0.430 0.000 2.373 103 Y HA -0.000 4.549 4.550 -0.001 0.000 0.293 103 Y C 1.899 177.742 175.900 -0.095 0.000 1.129 103 Y CA 0.552 58.495 58.100 -0.263 0.000 1.226 103 Y CB -0.448 38.057 38.460 0.076 0.000 1.000 103 Y HN 0.014 nan 8.280 nan 0.000 0.549 104 L N -0.510 120.767 121.223 0.090 0.000 2.217 104 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 104 L C 2.040 178.941 176.870 0.052 0.000 1.107 104 L CA 1.040 55.943 54.840 0.105 0.000 0.783 104 L CB -0.412 41.672 42.059 0.042 0.000 0.919 104 L HN 0.197 nan 8.230 nan 0.000 0.442 105 E N 0.044 120.193 120.200 -0.084 0.000 2.047 105 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 105 E C 2.146 178.783 176.600 0.062 0.000 0.987 105 E CA 1.093 57.455 56.400 -0.062 0.000 0.799 105 E CB -0.118 29.498 29.700 -0.140 0.000 0.752 105 E HN 0.306 nan 8.360 nan 0.000 0.449 106 F N 0.862 120.789 119.950 -0.039 0.000 2.161 106 F HA -0.138 4.388 4.527 -0.001 0.000 0.300 106 F C 2.289 178.073 175.800 -0.028 0.000 1.089 106 F CA 0.548 58.445 58.000 -0.171 0.000 1.282 106 F CB -0.724 38.001 39.000 -0.459 0.000 1.010 106 F HN 0.023 nan 8.300 nan 0.000 0.485 107 I N -0.917 119.783 120.570 0.217 0.000 2.439 107 I HA -0.239 3.931 4.170 -0.001 0.000 0.251 107 I C 2.224 178.431 176.117 0.151 0.000 1.139 107 I CA 0.844 62.243 61.300 0.165 0.000 1.438 107 I CB -0.207 37.894 38.000 0.168 0.000 1.085 107 I HN -0.023 nan 8.210 nan 0.000 0.427 108 S N 0.334 116.129 115.700 0.158 0.000 2.368 108 S HA -0.258 4.211 4.470 -0.001 0.000 0.225 108 S C 1.858 176.554 174.600 0.160 0.000 1.030 108 S CA 1.687 59.977 58.200 0.150 0.000 0.999 108 S CB -0.300 62.984 63.200 0.140 0.000 0.844 108 S HN 0.580 nan 8.310 nan 0.000 0.459 109 E N 1.304 121.607 120.200 0.171 0.000 2.106 109 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 109 E C 2.055 178.763 176.600 0.181 0.000 0.984 109 E CA 0.947 57.456 56.400 0.180 0.000 0.806 109 E CB -0.226 29.594 29.700 0.200 0.000 0.750 109 E HN 0.474 nan 8.360 nan 0.000 0.458 110 A N 1.053 123.966 122.820 0.154 0.000 1.930 110 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 110 A C 2.136 179.813 177.584 0.154 0.000 1.175 110 A CA 0.958 53.070 52.037 0.125 0.000 0.627 110 A CB -0.485 18.551 19.000 0.060 0.000 0.815 110 A HN 0.318 nan 8.150 nan 0.000 0.443 111 I N -0.366 120.290 120.570 0.142 0.000 2.179 111 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 111 I C 2.294 178.488 176.117 0.129 0.000 1.088 111 I CA 1.401 62.783 61.300 0.137 0.000 1.357 111 I CB -0.258 37.831 38.000 0.149 0.000 1.051 111 I HN 0.290 nan 8.210 nan 0.000 0.409 112 I N -0.106 120.576 120.570 0.188 0.000 2.286 112 I HA -0.347 3.823 4.170 -0.001 0.000 0.248 112 I C 2.599 178.843 176.117 0.212 0.000 1.115 112 I CA 1.501 62.953 61.300 0.254 0.000 1.392 112 I CB -0.427 37.767 38.000 0.323 0.000 1.065 112 I HN 0.327 nan 8.210 nan 0.000 0.418 113 H N 0.208 119.347 119.070 0.114 0.000 2.357 113 H HA -0.126 4.429 4.556 -0.001 0.000 0.301 113 H C 2.119 177.494 175.328 0.077 0.000 1.082 113 H CA 1.912 58.016 56.048 0.092 0.000 1.342 113 H CB 0.049 29.845 29.762 0.057 0.000 1.389 113 H HN 0.045 nan 8.280 nan 0.000 0.511 114 V N 0.717 120.705 119.914 0.123 0.000 2.379 114 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 114 V C 2.590 178.643 176.094 -0.068 0.000 1.044 114 V CA 1.557 63.880 62.300 0.038 0.000 1.036 114 V CB -0.491 31.384 31.823 0.087 0.000 0.664 114 V HN 0.435 nan 8.190 nan 0.000 0.453 115 L N -0.369 120.765 121.223 -0.149 0.000 2.083 115 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 115 L C 2.562 179.232 176.870 -0.333 0.000 1.083 115 L CA 2.217 56.850 54.840 -0.344 0.000 0.752 115 L CB -0.906 40.531 42.059 -1.036 0.000 0.899 115 L HN 0.481 nan 8.230 nan 0.000 0.433 116 H N -0.114 118.775 119.070 -0.301 0.000 2.352 116 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 116 H C 2.445 177.725 175.328 -0.081 0.000 1.097 116 H CA 2.010 58.067 56.048 0.016 0.000 1.311 116 H CB 0.217 30.064 29.762 0.142 0.000 1.377 116 H HN 0.137 nan 8.280 nan 0.000 0.504 117 S N -0.023 115.603 115.700 -0.123 0.000 2.348 117 S HA -0.095 4.375 4.470 -0.001 0.000 0.221 117 S C 2.052 176.517 174.600 -0.226 0.000 1.033 117 S CA 1.443 59.535 58.200 -0.178 0.000 1.010 117 S CB -0.081 63.007 63.200 -0.186 0.000 0.891 117 S HN 0.474 nan 8.310 nan 0.000 0.442 118 R N -0.027 120.295 120.500 -0.296 0.000 2.161 118 R HA 0.105 4.445 4.340 -0.001 0.000 0.213 118 R C 0.269 176.148 176.300 -0.702 0.000 1.055 118 R CA 0.782 56.575 56.100 -0.512 0.000 0.996 118 R CB 0.041 29.953 30.300 -0.646 0.000 0.901 118 R HN 0.426 nan 8.270 nan 0.000 0.456 119 H N -0.433 118.582 119.070 -0.092 0.000 2.624 119 H HA 0.190 4.746 4.556 -0.001 0.000 0.233 119 H C -1.956 173.368 175.328 -0.008 0.000 1.376 119 H CA -1.862 54.158 56.048 -0.048 0.000 1.137 119 H CB 0.907 30.637 29.762 -0.053 0.000 1.867 119 H HN 0.041 nan 8.280 nan 0.000 0.547 120 P HA -0.165 nan 4.420 nan 0.000 0.216 120 P C 1.875 179.202 177.300 0.045 0.000 1.154 120 P CA 1.573 64.644 63.100 -0.047 0.000 0.865 120 P CB -0.063 31.570 31.700 -0.113 0.000 0.789 121 G N -0.889 107.950 108.800 0.065 0.000 2.471 121 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.219 121 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.219 121 G C 1.371 176.349 174.900 0.131 0.000 1.125 121 G CA 0.386 45.534 45.100 0.081 0.000 0.775 121 G HN 0.269 nan 8.290 nan 0.000 0.548 122 N N -0.738 118.077 118.700 0.191 0.000 2.204 122 N HA 0.160 4.899 4.740 -0.001 0.000 0.219 122 N C -0.834 174.879 175.510 0.337 0.000 1.151 122 N CA -0.219 52.980 53.050 0.248 0.000 0.867 122 N CB 0.725 39.339 38.487 0.212 0.000 1.043 122 N HN 0.220 nan 8.380 nan 0.000 0.516 123 F N 0.868 120.867 119.950 0.083 0.000 2.566 123 F HA 0.430 4.956 4.527 -0.001 0.000 0.347 123 F C 0.823 176.666 175.800 0.071 0.000 1.515 123 F CA -0.886 57.166 58.000 0.086 0.000 1.103 123 F CB 0.203 39.270 39.000 0.112 0.000 1.385 123 F HN -0.179 nan 8.300 nan 0.000 0.560 124 G N 0.368 109.190 108.800 0.035 0.000 2.588 124 G HA2 0.386 4.345 3.960 -0.001 0.000 0.278 124 G HA3 0.386 4.345 3.960 -0.001 0.000 0.278 124 G C 1.067 175.899 174.900 -0.113 0.000 1.307 124 G CA -0.017 45.076 45.100 -0.011 0.000 1.016 124 G HN 0.501 nan 8.290 nan 0.000 0.503 125 A N -0.509 122.268 122.820 -0.071 0.000 1.883 125 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 125 A C 2.028 179.530 177.584 -0.137 0.000 1.186 125 A CA 2.353 54.332 52.037 -0.096 0.000 0.624 125 A CB -0.563 18.408 19.000 -0.048 0.000 0.822 125 A HN 0.542 nan 8.150 nan 0.000 0.444 126 D N -0.012 120.324 120.400 -0.106 0.000 2.097 126 D HA -0.062 4.577 4.640 -0.001 0.000 0.195 126 D C 2.250 178.462 176.300 -0.147 0.000 0.989 126 D CA 1.652 55.589 54.000 -0.105 0.000 0.827 126 D CB -0.533 40.226 40.800 -0.069 0.000 0.966 126 D HN 0.432 nan 8.370 nan 0.000 0.456 127 A N 0.675 123.392 122.820 -0.172 0.000 1.933 127 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 127 A C 2.135 179.456 177.584 -0.439 0.000 1.175 127 A CA 1.745 53.667 52.037 -0.191 0.000 0.628 127 A CB -0.665 18.297 19.000 -0.064 0.000 0.814 127 A HN 0.261 nan 8.150 nan 0.000 0.444 128 Q N -0.610 118.747 119.800 -0.739 0.000 2.119 128 Q HA -0.088 4.252 4.340 -0.001 0.000 0.201 128 Q C 2.006 177.809 176.000 -0.329 0.000 0.972 128 Q CA 1.509 56.775 55.803 -0.894 0.000 0.847 128 Q CB -0.478 27.820 28.738 -0.735 0.000 0.903 128 Q HN 0.567 nan 8.270 nan 0.000 0.433 129 G N 0.192 108.856 108.800 -0.227 0.000 2.408 129 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 129 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 129 G C 1.438 176.263 174.900 -0.125 0.000 1.150 129 G CA 0.750 45.770 45.100 -0.135 0.000 0.776 129 G HN 0.481 nan 8.290 nan 0.000 0.542 130 A N 0.401 123.135 122.820 -0.143 0.000 1.877 130 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 130 A C 2.319 179.826 177.584 -0.128 0.000 1.186 130 A CA 2.280 54.224 52.037 -0.155 0.000 0.620 130 A CB -0.395 18.524 19.000 -0.135 0.000 0.822 130 A HN 0.375 nan 8.150 nan 0.000 0.443 131 M N 0.543 120.123 119.600 -0.034 0.000 2.117 131 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 131 M C 1.717 178.048 176.300 0.053 0.000 1.065 131 M CA 2.259 57.610 55.300 0.086 0.000 1.114 131 M CB -0.878 31.932 32.600 0.351 0.000 1.361 131 M HN 0.536 nan 8.290 nan 0.000 0.408 132 N N -0.216 118.501 118.700 0.028 0.000 2.120 132 N HA -0.165 4.575 4.740 -0.001 0.000 0.188 132 N C 1.580 177.084 175.510 -0.009 0.000 1.024 132 N CA 1.683 54.750 53.050 0.029 0.000 0.852 132 N CB -0.086 38.409 38.487 0.014 0.000 1.003 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 K N -0.383 119.977 120.400 -0.066 0.000 2.057 133 K HA -0.041 4.279 4.320 -0.001 0.000 0.207 133 K C 1.987 178.530 176.600 -0.095 0.000 1.049 133 K CA 1.186 57.416 56.287 -0.096 0.000 0.931 133 K CB -0.226 32.173 32.500 -0.169 0.000 0.714 133 K HN 0.292 nan 8.250 nan 0.000 0.440 134 A N 1.184 123.919 122.820 -0.140 0.000 1.902 134 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 134 A C 2.049 179.671 177.584 0.063 0.000 1.181 134 A CA 1.251 53.230 52.037 -0.096 0.000 0.623 134 A CB -0.547 18.373 19.000 -0.134 0.000 0.818 134 A HN 0.178 nan 8.150 nan 0.000 0.443 135 L N -1.051 120.208 121.223 0.059 0.000 2.217 135 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 135 L C 2.538 179.501 176.870 0.156 0.000 1.107 135 L CA 1.136 56.051 54.840 0.125 0.000 0.783 135 L CB -0.429 41.694 42.059 0.106 0.000 0.919 135 L HN 0.480 nan 8.230 nan 0.000 0.442 136 E N 0.134 120.382 120.200 0.080 0.000 2.072 136 E HA -0.243 4.107 4.350 -0.001 0.000 0.191 136 E C 2.113 178.741 176.600 0.047 0.000 0.985 136 E CA 1.003 57.430 56.400 0.045 0.000 0.801 136 E CB -0.034 29.673 29.700 0.012 0.000 0.750 136 E HN 0.262 nan 8.360 nan 0.000 0.452 137 L N 0.600 121.869 121.223 0.077 0.000 2.046 137 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 137 L C 2.103 179.067 176.870 0.157 0.000 1.077 137 L CA 1.533 56.444 54.840 0.117 0.000 0.747 137 L CB -0.550 41.605 42.059 0.160 0.000 0.896 137 L HN 0.101 nan 8.230 nan 0.000 0.432 138 F N 0.613 120.570 119.950 0.013 0.000 2.069 138 F HA -0.224 4.304 4.527 0.000 0.000 0.298 138 F C 2.562 178.288 175.800 -0.123 0.000 1.113 138 F CA 1.881 59.822 58.000 -0.098 0.000 1.214 138 F CB -0.428 38.511 39.000 -0.102 0.000 0.978 138 F HN 0.012 nan 8.300 nan 0.000 0.474 139 R N 0.439 120.816 120.500 -0.206 0.000 2.091 139 R HA -0.207 4.133 4.340 -0.001 0.000 0.238 139 R C 2.423 178.544 176.300 -0.299 0.000 1.136 139 R CA 1.862 57.757 56.100 -0.341 0.000 0.959 139 R CB -0.567 29.652 30.300 -0.135 0.000 0.856 139 R HN 0.390 nan 8.270 nan 0.000 0.437 140 K N 0.796 121.099 120.400 -0.162 0.000 2.097 140 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 140 K C 1.064 177.581 176.600 -0.137 0.000 1.050 140 K CA 1.891 58.103 56.287 -0.124 0.000 0.938 140 K CB 0.074 32.541 32.500 -0.056 0.000 0.718 140 K HN -0.018 nan 8.250 nan 0.000 0.442 141 D N 1.083 121.406 120.400 -0.128 0.000 2.149 141 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 141 D C 1.963 178.137 176.300 -0.211 0.000 0.972 141 D CA 0.737 54.678 54.000 -0.098 0.000 0.835 141 D CB 0.020 40.849 40.800 0.048 0.000 0.966 141 D HN 0.229 nan 8.370 nan 0.000 0.476 142 I N 0.995 121.318 120.570 -0.413 0.000 2.315 142 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 142 I C 2.264 178.069 176.117 -0.519 0.000 1.117 142 I CA 0.585 61.572 61.300 -0.522 0.000 1.404 142 I CB -0.436 37.054 38.000 -0.851 0.000 1.071 142 I HN -0.095 nan 8.210 nan 0.000 0.419 143 A N 0.879 123.427 122.820 -0.453 0.000 1.902 143 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 143 A C 2.551 180.060 177.584 -0.124 0.000 1.181 143 A CA 1.823 53.659 52.037 -0.336 0.000 0.623 143 A CB -0.651 18.207 19.000 -0.236 0.000 0.818 143 A HN 0.428 nan 8.150 nan 0.000 0.443 144 A N -0.666 122.095 122.820 -0.099 0.000 1.933 144 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 144 A C 2.048 179.642 177.584 0.017 0.000 1.175 144 A CA 2.128 54.148 52.037 -0.029 0.000 0.628 144 A CB -0.313 18.671 19.000 -0.028 0.000 0.814 144 A HN 0.362 nan 8.150 nan 0.000 0.444 145 K N -1.111 119.296 120.400 0.011 0.000 2.062 145 K HA -0.019 4.300 4.320 -0.001 0.000 0.205 145 K C 1.700 178.417 176.600 0.195 0.000 1.051 145 K CA 1.018 57.349 56.287 0.074 0.000 0.941 145 K CB -0.636 31.895 32.500 0.052 0.000 0.719 145 K HN 0.510 nan 8.250 nan 0.000 0.440 146 Y N 1.329 121.641 120.300 0.019 0.000 2.114 146 Y HA -0.238 4.311 4.550 -0.002 0.000 0.282 146 Y C 2.246 178.190 175.900 0.073 0.000 1.165 146 Y CA 1.319 59.473 58.100 0.090 0.000 1.148 146 Y CB -0.588 37.947 38.460 0.126 0.000 0.972 146 Y HN 0.074 nan 8.280 nan 0.000 0.504 147 K N 0.361 120.879 120.400 0.196 0.000 2.026 147 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 147 K C 1.932 178.574 176.600 0.070 0.000 1.048 147 K CA 1.875 58.218 56.287 0.093 0.000 0.929 147 K CB -0.150 32.378 32.500 0.047 0.000 0.713 147 K HN 0.324 nan 8.250 nan 0.000 0.439 148 E N 0.162 120.403 120.200 0.069 0.000 2.153 148 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 148 E C 1.584 178.214 176.600 0.049 0.000 0.988 148 E CA 1.003 57.432 56.400 0.049 0.000 0.811 148 E CB 0.031 29.759 29.700 0.045 0.000 0.746 148 E HN 0.335 nan 8.360 nan 0.000 0.466 149 L N -0.648 120.617 121.223 0.069 0.000 2.591 149 L HA 0.165 4.505 4.340 -0.001 0.000 0.228 149 L C 1.269 178.161 176.870 0.036 0.000 1.133 149 L CA 0.314 55.180 54.840 0.044 0.000 0.880 149 L CB 0.200 42.281 42.059 0.037 0.000 1.033 149 L HN 0.269 nan 8.230 nan 0.000 0.450 150 G N -0.709 108.122 108.800 0.053 0.000 2.141 150 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.231 150 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.231 150 G C 0.363 175.314 174.900 0.084 0.000 0.984 150 G CA 0.457 45.584 45.100 0.045 0.000 0.660 150 G HN 0.360 nan 8.290 nan 0.000 0.525 151 Y N 0.206 120.457 120.300 -0.081 0.000 2.472 151 Y HA 0.399 4.950 4.550 0.002 0.000 0.288 151 Y C 1.327 177.191 175.900 -0.060 0.000 1.154 151 Y CA 1.263 59.281 58.100 -0.136 0.000 1.238 151 Y CB 0.086 38.346 38.460 -0.333 0.000 1.287 151 Y HN 0.373 nan 8.280 nan 0.000 0.524 152 Q N 1.970 121.769 119.800 -0.001 0.000 2.368 152 Q HA 0.057 4.397 4.340 -0.001 0.000 0.277 152 Q C -0.603 175.229 176.000 -0.280 0.000 1.217 152 Q CA 1.300 57.075 55.803 -0.047 0.000 0.927 152 Q CB -1.128 27.608 28.738 -0.004 0.000 1.032 152 Q HN 0.767 nan 8.270 nan 0.000 0.299 153 G N 0.000 108.549 108.800 -0.418 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.800 45.100 -0.500 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925