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 1r6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 L N 4.251 125.481 121.223 0.012 0.000 2.360 2 L HA 0.368 4.708 4.340 0.000 0.000 0.276 2 L C 0.733 177.613 176.870 0.017 0.000 1.121 2 L CA -0.684 54.164 54.840 0.014 0.000 0.845 2 L CB 0.249 42.318 42.059 0.016 0.000 1.143 2 L HN 0.827 nan 8.230 nan 0.000 0.452 3 N N 2.372 121.083 118.700 0.018 0.000 2.371 3 N HA -0.079 4.661 4.740 0.000 0.000 0.243 3 N C 0.576 176.100 175.510 0.023 0.000 1.287 3 N CA -0.319 52.742 53.050 0.019 0.000 0.911 3 N CB 0.583 39.081 38.487 0.018 0.000 1.142 3 N HN 0.593 nan 8.380 nan 0.000 0.451 4 Q N 0.102 119.915 119.800 0.022 0.000 2.077 4 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 4 Q C 1.192 177.210 176.000 0.029 0.000 0.989 4 Q CA 2.177 57.994 55.803 0.024 0.000 0.853 4 Q CB -0.203 28.548 28.738 0.021 0.000 0.907 4 Q HN 0.789 nan 8.270 nan 0.000 0.418 5 E N -0.539 119.679 120.200 0.030 0.000 2.150 5 E HA -0.151 4.199 4.350 0.000 0.000 0.193 5 E C 1.891 178.515 176.600 0.040 0.000 0.985 5 E CA 0.895 57.316 56.400 0.034 0.000 0.814 5 E CB -0.145 29.575 29.700 0.033 0.000 0.752 5 E HN 0.326 nan 8.360 nan 0.000 0.466 6 L N 1.527 122.773 121.223 0.038 0.000 2.072 6 L HA -0.106 4.234 4.340 0.000 0.000 0.205 6 L C 1.976 178.876 176.870 0.051 0.000 1.079 6 L CA 1.784 56.649 54.840 0.042 0.000 0.752 6 L CB -0.236 41.843 42.059 0.033 0.000 0.906 6 L HN -0.028 nan 8.230 nan 0.000 0.436 7 E N -0.866 119.361 120.200 0.045 0.000 2.110 7 E HA -0.245 4.105 4.350 0.000 0.000 0.193 7 E C 2.097 178.734 176.600 0.061 0.000 0.988 7 E CA 1.273 57.704 56.400 0.051 0.000 0.804 7 E CB -0.199 29.524 29.700 0.040 0.000 0.745 7 E HN 0.354 nan 8.360 nan 0.000 0.458 8 L N 0.576 121.831 121.223 0.054 0.000 2.046 8 L HA -0.149 4.191 4.340 0.000 0.000 0.208 8 L C 2.172 179.084 176.870 0.070 0.000 1.077 8 L CA 1.695 56.569 54.840 0.056 0.000 0.747 8 L CB -0.549 41.536 42.059 0.044 0.000 0.896 8 L HN -0.054 nan 8.230 nan 0.000 0.432 9 S N -0.553 115.190 115.700 0.072 0.000 2.356 9 S HA -0.152 4.318 4.470 0.000 0.000 0.223 9 S C 1.933 176.606 174.600 0.120 0.000 1.032 9 S CA 1.633 59.885 58.200 0.087 0.000 1.005 9 S CB -0.395 62.852 63.200 0.079 0.000 0.867 9 S HN 0.431 nan 8.310 nan 0.000 0.449 10 L N 1.673 122.971 121.223 0.126 0.000 2.017 10 L HA -0.130 4.210 4.340 0.000 0.000 0.208 10 L C 2.335 179.311 176.870 0.178 0.000 1.073 10 L CA 1.070 56.013 54.840 0.172 0.000 0.745 10 L CB -0.660 41.492 42.059 0.154 0.000 0.894 10 L HN 0.332 nan 8.230 nan 0.000 0.432 11 N N -0.189 118.596 118.700 0.142 0.000 2.188 11 N HA -0.142 4.598 4.740 0.000 0.000 0.184 11 N C 1.920 177.524 175.510 0.157 0.000 1.018 11 N CA 1.370 54.516 53.050 0.161 0.000 0.858 11 N CB -0.074 38.482 38.487 0.114 0.000 0.989 11 N HN 0.382 nan 8.380 nan 0.000 0.426 12 M N 0.486 120.156 119.600 0.117 0.000 2.200 12 M HA -0.036 4.444 4.480 0.000 0.000 0.265 12 M C 2.317 178.679 176.300 0.104 0.000 1.066 12 M CA 0.875 56.227 55.300 0.087 0.000 1.127 12 M CB -0.157 32.484 32.600 0.069 0.000 1.379 12 M HN 0.105 nan 8.290 nan 0.000 0.420 13 A N 0.057 122.969 122.820 0.154 0.000 1.898 13 A HA -0.181 4.139 4.320 0.000 0.000 0.216 13 A C 1.934 179.638 177.584 0.199 0.000 1.181 13 A CA 1.274 53.425 52.037 0.191 0.000 0.620 13 A CB -0.866 18.275 19.000 0.235 0.000 0.819 13 A HN 0.473 nan 8.150 nan 0.000 0.442 14 F N 1.005 120.965 119.950 0.017 0.000 2.146 14 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 14 F C 2.506 178.278 175.800 -0.047 0.000 1.096 14 F CA 0.746 58.718 58.000 -0.046 0.000 1.275 14 F CB -0.610 38.359 39.000 -0.051 0.000 1.008 14 F HN 0.243 nan 8.300 nan 0.000 0.480 15 A N 0.455 123.232 122.820 -0.071 0.000 1.930 15 A HA -0.155 4.165 4.320 0.000 0.000 0.217 15 A C 2.384 179.845 177.584 -0.204 0.000 1.175 15 A CA 1.502 53.430 52.037 -0.183 0.000 0.627 15 A CB -0.614 18.342 19.000 -0.073 0.000 0.815 15 A HN 0.414 nan 8.150 nan 0.000 0.443 16 R N -0.564 119.867 120.500 -0.114 0.000 2.092 16 R HA -0.025 4.315 4.340 0.000 0.000 0.231 16 R C 2.462 178.657 176.300 -0.175 0.000 1.119 16 R CA 1.089 57.099 56.100 -0.150 0.000 0.970 16 R CB -0.427 29.879 30.300 0.010 0.000 0.864 16 R HN 0.502 nan 8.270 nan 0.000 0.440 17 A N 1.239 124.015 122.820 -0.073 0.000 1.933 17 A HA -0.161 4.159 4.320 0.000 0.000 0.218 17 A C 2.090 179.519 177.584 -0.259 0.000 1.175 17 A CA 1.170 53.150 52.037 -0.094 0.000 0.628 17 A CB -0.310 18.657 19.000 -0.056 0.000 0.814 17 A HN 0.196 nan 8.150 nan 0.000 0.444 18 R N -0.435 119.845 120.500 -0.366 0.000 2.092 18 R HA -0.089 4.251 4.340 0.000 0.000 0.231 18 R C 2.053 178.179 176.300 -0.289 0.000 1.119 18 R CA 1.489 57.365 56.100 -0.372 0.000 0.970 18 R CB -0.238 29.764 30.300 -0.498 0.000 0.864 18 R HN 0.665 nan 8.270 nan 0.000 0.440 19 E N -0.668 119.334 120.200 -0.329 0.000 2.204 19 E HA -0.166 4.184 4.350 0.000 0.000 0.194 19 E C 1.169 177.559 176.600 -0.350 0.000 0.989 19 E CA 1.008 57.206 56.400 -0.337 0.000 0.824 19 E CB 0.015 29.480 29.700 -0.391 0.000 0.756 19 E HN 0.585 nan 8.360 nan 0.000 0.477 20 H N -0.334 118.573 119.070 -0.271 0.000 2.539 20 H HA 0.193 4.749 4.556 -0.000 0.000 0.267 20 H C -0.009 175.178 175.328 -0.235 0.000 0.982 20 H CA -0.267 55.586 56.048 -0.325 0.000 1.146 20 H CB 0.430 29.795 29.762 -0.661 0.000 1.382 20 H HN -0.087 nan 8.280 nan 0.000 0.577 21 R N 0.332 120.770 120.500 -0.103 0.000 3.651 21 R HA -0.208 4.132 4.340 0.000 0.000 0.292 21 R C -1.109 175.226 176.300 0.059 0.000 1.161 21 R CA 0.332 56.406 56.100 -0.043 0.000 0.787 21 R CB -3.246 27.044 30.300 -0.017 0.000 1.249 21 R HN 0.672 nan 8.270 nan 0.000 0.476 22 H N 0.244 119.300 119.070 -0.022 0.000 2.764 22 H HA 0.045 4.601 4.556 0.000 0.000 0.341 22 H C 1.438 176.678 175.328 -0.145 0.000 1.072 22 H CA 0.117 56.148 56.048 -0.028 0.000 1.444 22 H CB 1.038 30.832 29.762 0.054 0.000 1.458 22 H HN 0.237 nan 8.280 nan 0.000 0.572 23 E N 3.061 123.196 120.200 -0.109 0.000 2.152 23 E HA -0.071 4.279 4.350 0.000 0.000 0.192 23 E C -0.600 175.574 176.600 -0.710 0.000 0.983 23 E CA 0.760 56.876 56.400 -0.474 0.000 0.818 23 E CB 0.401 29.702 29.700 -0.665 0.000 0.758 23 E HN 0.337 nan 8.360 nan 0.000 0.467 24 F N -0.171 119.777 119.950 -0.003 0.000 2.576 24 F HA 0.356 4.883 4.527 -0.000 0.000 0.313 24 F C -0.162 175.526 175.800 -0.187 0.000 1.078 24 F CA -1.223 56.746 58.000 -0.051 0.000 0.921 24 F CB 1.626 40.614 39.000 -0.021 0.000 1.232 24 F HN -0.163 nan 8.300 nan 0.000 0.459 25 M N 3.240 122.822 119.600 -0.031 0.000 2.055 25 M HA 0.424 4.904 4.480 0.000 0.000 0.347 25 M C -0.223 175.979 176.300 -0.164 0.000 1.123 25 M CA -0.152 54.938 55.300 -0.349 0.000 1.035 25 M CB 0.451 32.855 32.600 -0.327 0.000 1.484 25 M HN 0.701 nan 8.290 nan 0.000 0.428 26 T N 1.081 115.707 114.554 0.120 0.000 2.897 26 T HA 0.468 4.818 4.350 0.000 0.000 0.278 26 T C 0.929 175.919 174.700 0.482 0.000 0.981 26 T CA -0.902 61.416 62.100 0.364 0.000 0.973 26 T CB 0.848 69.990 68.868 0.456 0.000 1.092 26 T HN 0.400 nan 8.240 nan 0.000 0.543 27 V N 1.016 121.152 119.914 0.371 0.000 2.759 27 V HA -0.054 4.066 4.120 0.000 0.000 0.256 27 V C 2.489 178.710 176.094 0.211 0.000 1.080 27 V CA 1.695 64.156 62.300 0.268 0.000 1.101 27 V CB -1.168 30.724 31.823 0.115 0.000 0.698 27 V HN 0.815 nan 8.190 nan 0.000 0.477 28 E N -0.551 119.792 120.200 0.237 0.000 2.112 28 E HA -0.105 4.245 4.350 0.000 0.000 0.190 28 E C 2.089 178.789 176.600 0.167 0.000 0.979 28 E CA 0.941 57.436 56.400 0.159 0.000 0.814 28 E CB -0.365 29.450 29.700 0.191 0.000 0.762 28 E HN 0.708 nan 8.360 nan 0.000 0.460 29 H N -0.254 118.940 119.070 0.207 0.000 2.353 29 H HA -0.088 4.468 4.556 0.000 0.000 0.300 29 H C 1.835 177.286 175.328 0.205 0.000 1.090 29 H CA 1.347 57.519 56.048 0.206 0.000 1.327 29 H CB -0.141 29.755 29.762 0.223 0.000 1.383 29 H HN 0.066 nan 8.280 nan 0.000 0.508 30 L N 0.105 121.565 121.223 0.395 0.000 1.994 30 L HA -0.120 4.220 4.340 0.000 0.000 0.208 30 L C 2.114 179.075 176.870 0.153 0.000 1.071 30 L CA 1.371 56.398 54.840 0.311 0.000 0.745 30 L CB -0.804 41.433 42.059 0.297 0.000 0.892 30 L HN 0.274 nan 8.230 nan 0.000 0.431 31 L N -0.862 120.419 121.223 0.097 0.000 2.083 31 L HA -0.160 4.180 4.340 0.000 0.000 0.209 31 L C 2.314 179.203 176.870 0.032 0.000 1.083 31 L CA 1.818 56.674 54.840 0.026 0.000 0.752 31 L CB -0.944 41.100 42.059 -0.026 0.000 0.899 31 L HN 0.431 nan 8.230 nan 0.000 0.433 32 L N -0.132 121.126 121.223 0.059 0.000 2.046 32 L HA -0.096 4.244 4.340 0.000 0.000 0.208 32 L C 2.466 179.375 176.870 0.066 0.000 1.077 32 L CA 2.087 56.957 54.840 0.050 0.000 0.747 32 L CB -1.046 41.047 42.059 0.057 0.000 0.896 32 L HN 0.270 nan 8.230 nan 0.000 0.432 33 A N -0.686 122.196 122.820 0.103 0.000 1.930 33 A HA -0.119 4.201 4.320 0.000 0.000 0.217 33 A C 2.213 179.840 177.584 0.070 0.000 1.175 33 A CA 1.710 53.809 52.037 0.103 0.000 0.627 33 A CB -0.843 18.246 19.000 0.147 0.000 0.815 33 A HN 0.505 nan 8.150 nan 0.000 0.443 34 L N -0.261 120.996 121.223 0.058 0.000 2.275 34 L HA -0.102 4.238 4.340 0.000 0.000 0.215 34 L C 2.129 179.009 176.870 0.017 0.000 1.119 34 L CA 0.391 55.253 54.840 0.036 0.000 0.790 34 L CB -0.476 41.597 42.059 0.024 0.000 0.919 34 L HN 0.390 nan 8.230 nan 0.000 0.443 35 L N -0.452 120.776 121.223 0.009 0.000 2.191 35 L HA -0.155 4.185 4.340 0.000 0.000 0.212 35 L C 2.250 179.120 176.870 0.001 0.000 1.103 35 L CA 1.474 56.309 54.840 -0.009 0.000 0.769 35 L CB -0.522 41.526 42.059 -0.018 0.000 0.908 35 L HN 0.401 nan 8.230 nan 0.000 0.438 36 S N -2.500 113.210 115.700 0.017 0.000 2.539 36 S HA 0.031 4.501 4.470 0.000 0.000 0.221 36 S C 0.665 175.282 174.600 0.027 0.000 0.987 36 S CA -0.574 57.639 58.200 0.021 0.000 0.929 36 S CB -0.306 62.910 63.200 0.026 0.000 0.832 36 S HN 0.350 nan 8.310 nan 0.000 0.492 37 N N 2.784 121.502 118.700 0.030 0.000 2.411 37 N HA 0.196 4.936 4.740 0.000 0.000 0.259 37 N C -2.071 173.459 175.510 0.033 0.000 1.103 37 N CA -1.522 51.550 53.050 0.036 0.000 0.954 37 N CB 1.422 39.934 38.487 0.041 0.000 1.085 37 N HN -0.056 nan 8.380 nan 0.000 0.485 38 P HA -0.201 nan 4.420 nan 0.000 0.215 38 P C 1.561 178.895 177.300 0.055 0.000 1.163 38 P CA 1.311 64.435 63.100 0.040 0.000 0.894 38 P CB 0.176 31.900 31.700 0.040 0.000 0.791 39 S N -1.014 114.724 115.700 0.064 0.000 2.353 39 S HA -0.218 4.252 4.470 0.000 0.000 0.222 39 S C 1.987 176.645 174.600 0.096 0.000 1.035 39 S CA 1.772 60.027 58.200 0.092 0.000 1.025 39 S CB -1.118 62.129 63.200 0.078 0.000 0.902 39 S HN 0.101 nan 8.310 nan 0.000 0.440 40 A N 1.622 124.478 122.820 0.060 0.000 1.929 40 A HA 0.047 4.367 4.320 0.000 0.000 0.216 40 A C 2.252 179.832 177.584 -0.006 0.000 1.176 40 A CA 1.382 53.441 52.037 0.038 0.000 0.628 40 A CB -0.760 18.258 19.000 0.030 0.000 0.816 40 A HN 0.635 nan 8.150 nan 0.000 0.444 41 R N -0.272 120.225 120.500 -0.005 0.000 2.083 41 R HA -0.173 4.167 4.340 0.000 0.000 0.237 41 R C 1.833 178.091 176.300 -0.070 0.000 1.137 41 R CA 1.749 57.830 56.100 -0.031 0.000 0.951 41 R CB -0.216 30.078 30.300 -0.010 0.000 0.851 41 R HN 0.434 nan 8.270 nan 0.000 0.434 42 E N 0.311 120.486 120.200 -0.042 0.000 2.118 42 E HA -0.172 4.178 4.350 0.000 0.000 0.195 42 E C 1.838 178.171 176.600 -0.445 0.000 0.992 42 E CA 1.360 57.708 56.400 -0.087 0.000 0.804 42 E CB -0.319 29.459 29.700 0.129 0.000 0.741 42 E HN 0.480 nan 8.360 nan 0.000 0.458 43 A N 0.971 123.527 122.820 -0.439 0.000 1.898 43 A HA -0.096 4.224 4.320 0.000 0.000 0.216 43 A C 2.386 179.683 177.584 -0.478 0.000 1.181 43 A CA 0.968 52.550 52.037 -0.760 0.000 0.620 43 A CB -0.622 18.283 19.000 -0.159 0.000 0.819 43 A HN 0.186 nan 8.150 nan 0.000 0.442 44 L N -0.787 120.288 121.223 -0.246 0.000 2.093 44 L HA -0.161 4.179 4.340 0.000 0.000 0.208 44 L C 2.474 179.241 176.870 -0.171 0.000 1.085 44 L CA 1.383 56.126 54.840 -0.162 0.000 0.755 44 L CB -0.520 41.472 42.059 -0.112 0.000 0.904 44 L HN 0.455 nan 8.230 nan 0.000 0.435 45 E N 0.247 120.333 120.200 -0.191 0.000 2.150 45 E HA -0.150 4.200 4.350 0.000 0.000 0.193 45 E C 2.227 178.730 176.600 -0.162 0.000 0.985 45 E CA 0.957 57.272 56.400 -0.142 0.000 0.814 45 E CB -0.103 29.534 29.700 -0.105 0.000 0.752 45 E HN 0.476 nan 8.360 nan 0.000 0.466 46 A N 0.184 122.824 122.820 -0.300 0.000 2.119 46 A HA -0.096 4.224 4.320 0.000 0.000 0.217 46 A C 1.876 179.371 177.584 -0.148 0.000 1.153 46 A CA 0.560 52.444 52.037 -0.255 0.000 0.692 46 A CB -0.179 18.504 19.000 -0.529 0.000 0.799 46 A HN 0.315 nan 8.150 nan 0.000 0.458 47 C N 0.042 119.251 119.300 -0.152 0.000 2.693 47 C HA 0.342 4.802 4.460 0.000 0.000 0.286 47 C C 1.201 176.167 174.990 -0.040 0.000 1.277 47 C CA 0.240 59.215 59.018 -0.071 0.000 1.705 47 C CB -1.662 26.044 27.740 -0.056 0.000 1.879 47 C HN 0.615 nan 8.230 nan 0.000 0.607 48 S N 0.063 115.734 115.700 -0.048 0.000 3.641 48 S HA -0.140 4.330 4.470 0.000 0.000 0.346 48 S C 0.150 174.744 174.600 -0.010 0.000 1.074 48 S CA 0.247 58.433 58.200 -0.024 0.000 1.026 48 S CB -1.653 61.542 63.200 -0.007 0.000 0.908 48 S HN 0.542 nan 8.310 nan 0.000 0.479 49 V N 1.982 121.875 119.914 -0.034 0.000 2.530 49 V HA 0.191 4.311 4.120 0.000 0.000 0.282 49 V C 0.798 176.861 176.094 -0.052 0.000 1.048 49 V CA -0.460 61.815 62.300 -0.041 0.000 0.997 49 V CB 1.285 33.039 31.823 -0.114 0.000 0.987 49 V HN 0.432 nan 8.190 nan 0.000 0.477 50 D N 4.438 124.832 120.400 -0.009 0.000 2.416 50 D HA 0.103 4.743 4.640 0.000 0.000 0.240 50 D C 1.014 177.260 176.300 -0.089 0.000 1.250 50 D CA 0.187 54.184 54.000 -0.006 0.000 0.967 50 D CB 0.626 41.474 40.800 0.079 0.000 1.059 50 D HN 0.495 nan 8.370 nan 0.000 0.512 51 L N 2.981 124.152 121.223 -0.087 0.000 2.201 51 L HA -0.144 4.196 4.340 0.000 0.000 0.212 51 L C 2.331 179.163 176.870 -0.064 0.000 1.105 51 L CA 0.358 55.138 54.840 -0.099 0.000 0.775 51 L CB -0.064 41.952 42.059 -0.072 0.000 0.913 51 L HN 0.297 nan 8.230 nan 0.000 0.440 52 V N -0.011 119.884 119.914 -0.031 0.000 2.307 52 V HA -0.246 3.874 4.120 0.000 0.000 0.245 52 V C 2.723 178.817 176.094 0.000 0.000 1.045 52 V CA 1.812 64.106 62.300 -0.010 0.000 1.024 52 V CB -0.717 31.107 31.823 0.001 0.000 0.651 52 V HN 0.472 nan 8.190 nan 0.000 0.449 53 A N -0.242 122.588 122.820 0.017 0.000 1.898 53 A HA -0.157 4.163 4.320 0.000 0.000 0.216 53 A C 2.135 179.750 177.584 0.051 0.000 1.181 53 A CA 1.871 53.944 52.037 0.060 0.000 0.620 53 A CB -0.557 18.523 19.000 0.133 0.000 0.819 53 A HN 0.435 nan 8.150 nan 0.000 0.442 54 L N 0.090 121.276 121.223 -0.062 0.000 2.083 54 L HA -0.103 4.237 4.340 0.000 0.000 0.209 54 L C 2.414 179.252 176.870 -0.054 0.000 1.083 54 L CA 2.389 57.146 54.840 -0.137 0.000 0.752 54 L CB -0.676 41.142 42.059 -0.403 0.000 0.899 54 L HN 0.504 nan 8.230 nan 0.000 0.433 55 R N -0.874 119.599 120.500 -0.044 0.000 2.073 55 R HA -0.202 4.138 4.340 0.000 0.000 0.234 55 R C 2.269 178.575 176.300 0.009 0.000 1.134 55 R CA 2.020 58.111 56.100 -0.015 0.000 0.952 55 R CB -0.300 29.994 30.300 -0.010 0.000 0.850 55 R HN 0.535 nan 8.270 nan 0.000 0.433 56 Q N -0.008 119.803 119.800 0.018 0.000 2.084 56 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 56 Q C 2.003 178.031 176.000 0.047 0.000 0.978 56 Q CA 2.021 57.842 55.803 0.030 0.000 0.844 56 Q CB 0.011 28.768 28.738 0.031 0.000 0.898 56 Q HN 0.529 nan 8.270 nan 0.000 0.426 57 E N 0.437 120.672 120.200 0.059 0.000 2.106 57 E HA -0.151 4.199 4.350 0.000 0.000 0.192 57 E C 1.972 178.628 176.600 0.094 0.000 0.984 57 E CA 0.754 57.203 56.400 0.082 0.000 0.806 57 E CB 0.010 29.766 29.700 0.094 0.000 0.750 57 E HN 0.289 nan 8.360 nan 0.000 0.458 58 L N 0.767 122.026 121.223 0.060 0.000 2.072 58 L HA -0.167 4.173 4.340 0.000 0.000 0.205 58 L C 2.302 179.222 176.870 0.083 0.000 1.079 58 L CA 1.182 56.063 54.840 0.068 0.000 0.752 58 L CB -0.217 41.855 42.059 0.021 0.000 0.906 58 L HN 0.105 nan 8.230 nan 0.000 0.436 59 E N 0.019 120.245 120.200 0.043 0.000 2.077 59 E HA -0.223 4.127 4.350 0.000 0.000 0.193 59 E C 2.270 178.882 176.600 0.019 0.000 0.989 59 E CA 1.163 57.571 56.400 0.015 0.000 0.800 59 E CB -0.158 29.546 29.700 0.007 0.000 0.746 59 E HN 0.497 nan 8.360 nan 0.000 0.452 60 A N 0.883 123.734 122.820 0.051 0.000 1.898 60 A HA -0.177 4.143 4.320 0.000 0.000 0.216 60 A C 1.981 179.601 177.584 0.060 0.000 1.181 60 A CA 1.048 53.114 52.037 0.047 0.000 0.620 60 A CB -0.716 18.322 19.000 0.064 0.000 0.819 60 A HN 0.354 nan 8.150 nan 0.000 0.442 61 F N 0.548 120.484 119.950 -0.023 0.000 2.102 61 F HA -0.144 4.383 4.527 0.000 0.000 0.298 61 F C 1.949 177.715 175.800 -0.057 0.000 1.105 61 F CA 1.775 59.760 58.000 -0.024 0.000 1.239 61 F CB -0.181 38.818 39.000 -0.002 0.000 0.991 61 F HN 0.172 nan 8.300 nan 0.000 0.474 62 I N 0.221 120.774 120.570 -0.029 0.000 2.208 62 I HA -0.281 3.889 4.170 0.000 0.000 0.245 62 I C 2.301 178.259 176.117 -0.265 0.000 1.097 62 I CA 1.741 62.918 61.300 -0.205 0.000 1.363 62 I CB -0.425 37.430 38.000 -0.242 0.000 1.051 62 I HN 0.166 nan 8.210 nan 0.000 0.413 63 E N 0.572 120.672 120.200 -0.166 0.000 2.106 63 E HA -0.214 4.136 4.350 0.000 0.000 0.192 63 E C 2.154 178.660 176.600 -0.155 0.000 0.984 63 E CA 1.233 57.553 56.400 -0.133 0.000 0.806 63 E CB 0.052 29.708 29.700 -0.073 0.000 0.750 63 E HN 0.443 nan 8.360 nan 0.000 0.458 64 Q N -1.249 118.440 119.800 -0.185 0.000 2.187 64 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 64 Q C 1.630 177.482 176.000 -0.246 0.000 0.957 64 Q CA 1.633 57.328 55.803 -0.179 0.000 0.857 64 Q CB 0.375 29.027 28.738 -0.143 0.000 0.929 64 Q HN 0.386 nan 8.270 nan 0.000 0.453 65 T N -3.973 110.336 114.554 -0.409 0.000 2.985 65 T HA 0.117 4.467 4.350 0.000 0.000 0.254 65 T C 0.722 175.263 174.700 -0.265 0.000 1.021 65 T CA -0.242 61.612 62.100 -0.410 0.000 0.957 65 T CB 0.343 68.759 68.868 -0.754 0.000 1.047 65 T HN -0.139 nan 8.240 nan 0.000 0.511 66 T N 4.939 119.337 114.554 -0.260 0.000 2.729 66 T HA 0.466 4.816 4.350 0.000 0.000 0.296 66 T C -2.628 171.995 174.700 -0.129 0.000 0.928 66 T CA -1.006 60.993 62.100 -0.168 0.000 1.045 66 T CB 1.023 69.697 68.868 -0.325 0.000 0.902 66 T HN 0.176 nan 8.240 nan 0.000 0.500 67 P HA 0.230 nan 4.420 nan 0.000 0.268 67 P C -0.784 176.502 177.300 -0.023 0.000 1.205 67 P CA -0.424 62.671 63.100 -0.008 0.000 0.771 67 P CB 0.492 32.220 31.700 0.047 0.000 0.858 68 V N 4.431 124.343 119.914 -0.003 0.000 2.427 68 V HA 0.221 4.341 4.120 0.000 0.000 0.286 68 V C 0.505 176.593 176.094 -0.010 0.000 1.034 68 V CA -0.715 61.604 62.300 0.033 0.000 0.893 68 V CB 1.099 32.958 31.823 0.059 0.000 0.982 68 V HN 0.393 nan 8.190 nan 0.000 0.452 69 L N 6.930 128.136 121.223 -0.028 0.000 2.453 69 L HA 0.271 4.611 4.340 0.000 0.000 0.272 69 L C -1.979 174.872 176.870 -0.032 0.000 1.182 69 L CA -1.302 53.506 54.840 -0.052 0.000 0.858 69 L CB 0.417 42.430 42.059 -0.076 0.000 1.120 69 L HN 0.459 nan 8.230 nan 0.000 0.474 70 P HA 0.067 nan 4.420 nan 0.000 0.272 70 P C 0.070 177.354 177.300 -0.026 0.000 1.223 70 P CA -0.303 62.783 63.100 -0.023 0.000 0.784 70 P CB 0.892 32.579 31.700 -0.021 0.000 0.923 71 A N 1.768 124.575 122.820 -0.021 0.000 2.067 71 A HA -0.148 4.172 4.320 0.000 0.000 0.219 71 A C 2.066 179.636 177.584 -0.024 0.000 1.158 71 A CA 1.884 53.907 52.037 -0.023 0.000 0.661 71 A CB -1.488 17.501 19.000 -0.019 0.000 0.801 71 A HN 0.617 nan 8.150 nan 0.000 0.452 72 S N -0.203 115.484 115.700 -0.021 0.000 2.383 72 S HA -0.114 4.356 4.470 0.000 0.000 0.227 72 S C 0.874 175.461 174.600 -0.022 0.000 1.026 72 S CA 0.754 58.942 58.200 -0.019 0.000 0.981 72 S CB -0.386 62.804 63.200 -0.016 0.000 0.818 72 S HN 0.657 nan 8.310 nan 0.000 0.472 73 E N 1.299 121.483 120.200 -0.026 0.000 2.257 73 E HA 0.160 4.510 4.350 0.000 0.000 0.278 73 E C -0.005 176.575 176.600 -0.034 0.000 1.049 73 E CA -0.042 56.340 56.400 -0.030 0.000 0.876 73 E CB 0.511 30.190 29.700 -0.035 0.000 1.035 73 E HN 0.497 nan 8.360 nan 0.000 0.419 74 E N 3.375 123.557 120.200 -0.029 0.000 2.714 74 E HA 0.051 4.401 4.350 0.000 0.000 0.219 74 E C 0.280 176.863 176.600 -0.028 0.000 0.979 74 E CA 0.083 56.464 56.400 -0.031 0.000 1.092 74 E CB 0.564 30.248 29.700 -0.026 0.000 1.049 74 E HN 0.591 nan 8.360 nan 0.000 0.487 75 E N -0.113 120.071 120.200 -0.026 0.000 2.244 75 E HA 0.129 4.479 4.350 0.000 0.000 0.196 75 E C 0.554 177.141 176.600 -0.023 0.000 0.939 75 E CA 0.060 56.447 56.400 -0.021 0.000 0.884 75 E CB 0.786 30.477 29.700 -0.015 0.000 0.850 75 E HN -0.092 nan 8.360 nan 0.000 0.481 76 R N 0.968 121.448 120.500 -0.033 0.000 2.532 76 R HA 0.193 4.533 4.340 0.000 0.000 0.295 76 R C -1.029 175.235 176.300 -0.059 0.000 0.968 76 R CA -0.323 55.753 56.100 -0.040 0.000 0.916 76 R CB 1.150 31.423 30.300 -0.046 0.000 1.124 76 R HN -0.100 nan 8.270 nan 0.000 0.463 77 D N 0.262 120.629 120.400 -0.055 0.000 2.687 77 D HA 0.261 4.901 4.640 0.000 0.000 0.264 77 D C -0.808 175.443 176.300 -0.082 0.000 1.091 77 D CA -0.359 53.595 54.000 -0.076 0.000 1.123 77 D CB 1.955 42.718 40.800 -0.062 0.000 1.407 77 D HN 0.425 nan 8.370 nan 0.000 0.591 78 T N 1.138 115.629 114.554 -0.105 0.000 2.866 78 T HA 0.232 4.582 4.350 0.000 0.000 0.293 78 T C 0.124 174.905 174.700 0.135 0.000 1.005 78 T CA 0.399 62.458 62.100 -0.068 0.000 1.162 78 T CB -0.034 68.725 68.868 -0.182 0.000 0.968 78 T HN 0.275 nan 8.240 nan 0.000 0.530 79 Q N 2.915 122.766 119.800 0.086 0.000 2.423 79 Q HA 0.630 4.970 4.340 0.000 0.000 0.278 79 Q C -3.189 172.889 176.000 0.130 0.000 1.097 79 Q CA -2.710 53.173 55.803 0.132 0.000 0.809 79 Q CB 2.013 30.814 28.738 0.105 0.000 1.391 79 Q HN 0.206 nan 8.270 nan 0.000 0.428 80 P HA 0.078 nan 4.420 nan 0.000 0.274 80 P C -0.455 176.880 177.300 0.059 0.000 1.231 80 P CA -0.050 62.959 63.100 -0.151 0.000 0.790 80 P CB 0.788 32.348 31.700 -0.233 0.000 0.951 81 T N -0.714 113.880 114.554 0.066 0.000 2.828 81 T HA 0.220 4.570 4.350 0.000 0.000 0.290 81 T C 1.491 176.238 174.700 0.079 0.000 1.019 81 T CA -0.623 61.488 62.100 0.018 0.000 1.031 81 T CB 0.083 68.935 68.868 -0.027 0.000 1.001 81 T HN 0.173 nan 8.240 nan 0.000 0.531 82 L N 0.772 122.006 121.223 0.018 0.000 2.083 82 L HA -0.102 4.239 4.340 0.000 0.000 0.209 82 L C 3.116 180.015 176.870 0.049 0.000 1.083 82 L CA 1.455 56.314 54.840 0.031 0.000 0.752 82 L CB -0.714 41.343 42.059 -0.004 0.000 0.899 82 L HN 0.893 nan 8.230 nan 0.000 0.433 83 S N -0.375 115.354 115.700 0.048 0.000 2.382 83 S HA -0.211 4.259 4.470 0.000 0.000 0.228 83 S C 1.915 176.564 174.600 0.082 0.000 1.027 83 S CA 1.106 59.334 58.200 0.047 0.000 0.991 83 S CB -0.275 62.950 63.200 0.042 0.000 0.823 83 S HN 0.418 nan 8.310 nan 0.000 0.469 84 F N 2.099 122.045 119.950 -0.005 0.000 2.102 84 F HA -0.068 4.459 4.527 0.000 0.000 0.298 84 F C 2.363 178.155 175.800 -0.013 0.000 1.105 84 F CA 1.880 59.883 58.000 0.004 0.000 1.239 84 F CB -0.625 38.388 39.000 0.022 0.000 0.991 84 F HN 0.268 nan 8.300 nan 0.000 0.474 85 Q N -0.025 119.923 119.800 0.246 0.000 2.096 85 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 85 Q C 2.365 178.351 176.000 -0.023 0.000 0.982 85 Q CA 1.795 57.670 55.803 0.119 0.000 0.850 85 Q CB -0.323 28.482 28.738 0.112 0.000 0.901 85 Q HN 0.434 nan 8.270 nan 0.000 0.422 86 R N -0.049 120.434 120.500 -0.029 0.000 2.081 86 R HA -0.126 4.214 4.340 0.000 0.000 0.235 86 R C 2.330 178.562 176.300 -0.113 0.000 1.131 86 R CA 1.316 57.376 56.100 -0.067 0.000 0.960 86 R CB -0.361 29.908 30.300 -0.052 0.000 0.856 86 R HN 0.123 nan 8.270 nan 0.000 0.436 87 V N 1.161 120.987 119.914 -0.146 0.000 2.295 87 V HA -0.240 3.880 4.120 0.000 0.000 0.246 87 V C 2.176 178.147 176.094 -0.206 0.000 1.049 87 V CA 1.543 63.734 62.300 -0.181 0.000 1.024 87 V CB -0.371 31.318 31.823 -0.223 0.000 0.648 87 V HN 0.183 nan 8.190 nan 0.000 0.447 88 L N -0.480 120.579 121.223 -0.274 0.000 2.046 88 L HA -0.192 4.148 4.340 0.000 0.000 0.208 88 L C 2.535 179.340 176.870 -0.109 0.000 1.077 88 L CA 1.834 56.549 54.840 -0.209 0.000 0.747 88 L CB -0.858 41.062 42.059 -0.232 0.000 0.896 88 L HN 0.362 nan 8.230 nan 0.000 0.432 89 Q N -1.259 118.485 119.800 -0.093 0.000 2.119 89 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 89 Q C 2.360 178.326 176.000 -0.056 0.000 0.972 89 Q CA 1.370 57.141 55.803 -0.054 0.000 0.847 89 Q CB -0.188 28.517 28.738 -0.056 0.000 0.903 89 Q HN 0.366 nan 8.270 nan 0.000 0.433 90 R N 0.314 120.737 120.500 -0.128 0.000 2.092 90 R HA -0.117 4.223 4.340 0.000 0.000 0.231 90 R C 2.122 178.269 176.300 -0.255 0.000 1.119 90 R CA 1.171 57.131 56.100 -0.233 0.000 0.970 90 R CB -0.184 29.942 30.300 -0.290 0.000 0.864 90 R HN 0.242 nan 8.270 nan 0.000 0.440 91 A N 0.128 122.870 122.820 -0.129 0.000 1.902 91 A HA -0.096 4.224 4.320 0.000 0.000 0.217 91 A C 2.220 179.819 177.584 0.025 0.000 1.181 91 A CA 1.534 53.553 52.037 -0.029 0.000 0.623 91 A CB -0.513 18.474 19.000 -0.023 0.000 0.818 91 A HN 0.216 nan 8.150 nan 0.000 0.443 92 V N -1.198 118.727 119.914 0.018 0.000 2.343 92 V HA -0.232 3.888 4.120 0.000 0.000 0.247 92 V C 2.283 178.425 176.094 0.081 0.000 1.051 92 V CA 2.091 64.416 62.300 0.041 0.000 1.036 92 V CB -0.961 30.882 31.823 0.034 0.000 0.654 92 V HN 0.639 nan 8.190 nan 0.000 0.451 93 F N 0.738 120.661 119.950 -0.045 0.000 2.102 93 F HA -0.209 4.318 4.527 0.000 0.000 0.298 93 F C 2.386 178.233 175.800 0.079 0.000 1.105 93 F CA 2.149 60.142 58.000 -0.012 0.000 1.239 93 F CB -0.525 38.442 39.000 -0.055 0.000 0.991 93 F HN 0.257 nan 8.300 nan 0.000 0.474 94 H N -1.305 117.801 119.070 0.060 0.000 2.319 94 H HA -0.167 4.389 4.556 0.000 0.000 0.299 94 H C 2.351 177.611 175.328 -0.113 0.000 1.092 94 H CA 1.438 57.463 56.048 -0.038 0.000 1.302 94 H CB -0.234 29.566 29.762 0.063 0.000 1.373 94 H HN 0.190 nan 8.280 nan 0.000 0.497 95 V N 0.907 120.861 119.914 0.067 0.000 2.358 95 V HA -0.241 3.879 4.120 0.000 0.000 0.246 95 V C 2.149 178.209 176.094 -0.057 0.000 1.047 95 V CA 1.679 63.980 62.300 0.001 0.000 1.035 95 V CB -0.386 31.446 31.823 0.015 0.000 0.658 95 V HN 0.476 nan 8.190 nan 0.000 0.452 96 Q N 0.250 119.998 119.800 -0.086 0.000 2.224 96 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 96 Q C 2.343 178.235 176.000 -0.180 0.000 0.970 96 Q CA 1.705 57.440 55.803 -0.113 0.000 0.865 96 Q CB -0.258 28.424 28.738 -0.094 0.000 0.922 96 Q HN 0.784 nan 8.270 nan 0.000 0.445 97 S N -0.087 115.437 115.700 -0.293 0.000 2.555 97 S HA -0.048 4.422 4.470 0.000 0.000 0.230 97 S C 1.770 176.266 174.600 -0.174 0.000 0.978 97 S CA 0.858 58.866 58.200 -0.320 0.000 0.934 97 S CB -0.002 62.878 63.200 -0.534 0.000 0.766 97 S HN 0.310 nan 8.310 nan 0.000 0.533 98 S N -0.416 115.207 115.700 -0.129 0.000 2.540 98 S HA 0.518 4.988 4.470 0.000 0.000 0.218 98 S C 1.473 176.029 174.600 -0.073 0.000 0.977 98 S CA 0.333 58.479 58.200 -0.091 0.000 0.918 98 S CB -0.236 62.917 63.200 -0.078 0.000 0.806 98 S HN 1.411 nan 8.310 nan 0.000 0.496 99 G N 1.352 110.106 108.800 -0.076 0.000 2.157 99 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 99 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 99 G C 0.127 175.000 174.900 -0.045 0.000 0.979 99 G CA -0.012 45.054 45.100 -0.057 0.000 0.650 99 G HN 0.604 nan 8.290 nan 0.000 0.529 100 R N -0.773 119.700 120.500 -0.046 0.000 2.810 100 R HA 0.633 4.973 4.340 0.000 0.000 0.245 100 R C 0.596 176.880 176.300 -0.027 0.000 1.168 100 R CA -0.598 55.482 56.100 -0.034 0.000 1.096 100 R CB 0.500 30.781 30.300 -0.032 0.000 1.259 100 R HN 0.114 nan 8.270 nan 0.000 0.518 101 N N 0.005 118.694 118.700 -0.018 0.000 2.266 101 N HA -0.037 4.703 4.740 0.000 0.000 0.217 101 N C -0.471 175.037 175.510 -0.004 0.000 1.211 101 N CA 0.058 53.102 53.050 -0.011 0.000 0.881 101 N CB 1.012 39.494 38.487 -0.008 0.000 1.153 101 N HN 0.528 nan 8.380 nan 0.000 0.489 102 E N 2.474 122.671 120.200 -0.005 0.000 2.166 102 E HA 0.176 4.526 4.350 0.000 0.000 0.279 102 E C -0.806 175.797 176.600 0.006 0.000 1.095 102 E CA -0.078 56.322 56.400 0.001 0.000 0.888 102 E CB 0.741 30.440 29.700 -0.001 0.000 1.041 102 E HN -0.168 nan 8.360 nan 0.000 0.414 103 V N 5.076 124.996 119.914 0.011 0.000 2.370 103 V HA 0.217 4.337 4.120 0.000 0.000 0.279 103 V C 0.633 176.740 176.094 0.021 0.000 1.029 103 V CA -0.506 61.804 62.300 0.017 0.000 0.870 103 V CB 1.199 33.030 31.823 0.015 0.000 0.984 103 V HN 0.797 nan 8.190 nan 0.000 0.451 104 T N 1.519 116.090 114.554 0.028 0.000 2.938 104 T HA 0.531 4.881 4.350 0.000 0.000 0.285 104 T C 1.400 176.125 174.700 0.040 0.000 1.028 104 T CA 0.078 62.199 62.100 0.035 0.000 1.005 104 T CB 1.703 70.595 68.868 0.040 0.000 1.157 104 T HN 0.649 nan 8.240 nan 0.000 0.550 105 G N -0.083 108.743 108.800 0.045 0.000 2.450 105 G HA2 0.005 3.965 3.960 0.000 0.000 0.220 105 G HA3 0.005 3.965 3.960 0.000 0.000 0.220 105 G C 1.671 176.605 174.900 0.058 0.000 1.130 105 G CA 0.811 45.938 45.100 0.045 0.000 0.760 105 G HN 1.098 nan 8.290 nan 0.000 0.557 106 A N 1.324 124.191 122.820 0.078 0.000 1.933 106 A HA -0.066 4.254 4.320 0.000 0.000 0.218 106 A C 2.168 179.817 177.584 0.108 0.000 1.175 106 A CA 1.801 53.903 52.037 0.108 0.000 0.628 106 A CB -0.534 18.556 19.000 0.150 0.000 0.814 106 A HN 0.485 nan 8.150 nan 0.000 0.444 107 N N -0.197 118.556 118.700 0.087 0.000 2.166 107 N HA -0.096 4.644 4.740 0.000 0.000 0.186 107 N C 1.421 176.991 175.510 0.100 0.000 1.019 107 N CA 1.353 54.462 53.050 0.098 0.000 0.856 107 N CB -0.219 38.314 38.487 0.077 0.000 0.993 107 N HN 0.258 nan 8.380 nan 0.000 0.426 108 V N 1.224 121.171 119.914 0.056 0.000 2.427 108 V HA -0.152 3.968 4.120 0.000 0.000 0.248 108 V C 2.169 178.283 176.094 0.033 0.000 1.051 108 V CA 1.157 63.465 62.300 0.014 0.000 1.048 108 V CB -0.508 31.300 31.823 -0.025 0.000 0.666 108 V HN 0.373 nan 8.190 nan 0.000 0.456 109 L N -0.292 120.971 121.223 0.066 0.000 2.012 109 L HA -0.177 4.163 4.340 0.000 0.000 0.210 109 L C 2.490 179.493 176.870 0.222 0.000 1.073 109 L CA 1.572 56.464 54.840 0.086 0.000 0.748 109 L CB -0.218 41.910 42.059 0.115 0.000 0.891 109 L HN 0.200 nan 8.230 nan 0.000 0.431 110 V N 0.010 120.086 119.914 0.270 0.000 2.332 110 V HA -0.315 3.805 4.120 0.000 0.000 0.248 110 V C 2.698 179.028 176.094 0.393 0.000 1.055 110 V CA 1.795 64.312 62.300 0.362 0.000 1.038 110 V CB -0.839 31.119 31.823 0.226 0.000 0.651 110 V HN 0.568 nan 8.190 nan 0.000 0.450 111 A N -0.503 122.463 122.820 0.244 0.000 2.015 111 A HA -0.119 4.201 4.320 0.000 0.000 0.219 111 A C 2.142 179.776 177.584 0.084 0.000 1.163 111 A CA 1.432 53.555 52.037 0.144 0.000 0.646 111 A CB -0.531 18.470 19.000 0.001 0.000 0.806 111 A HN 0.533 nan 8.150 nan 0.000 0.448 112 I N -1.504 119.082 120.570 0.027 0.000 2.361 112 I HA -0.256 3.914 4.170 0.000 0.000 0.251 112 I C 1.882 177.930 176.117 -0.115 0.000 1.133 112 I CA 1.220 62.456 61.300 -0.107 0.000 1.413 112 I CB -0.385 37.475 38.000 -0.233 0.000 1.073 112 I HN 0.329 nan 8.210 nan 0.000 0.424 113 F N 0.512 120.480 119.950 0.030 0.000 2.333 113 F HA -0.168 4.359 4.527 0.000 0.000 0.300 113 F C 2.557 178.379 175.800 0.036 0.000 1.083 113 F CA 0.986 59.007 58.000 0.034 0.000 1.395 113 F CB -0.529 38.495 39.000 0.040 0.000 1.056 113 F HN -0.051 nan 8.300 nan 0.000 0.529 114 S N -1.303 114.514 115.700 0.194 0.000 2.562 114 S HA -0.022 4.448 4.470 0.000 0.000 0.221 114 S C 0.686 175.322 174.600 0.060 0.000 0.975 114 S CA 0.364 58.638 58.200 0.123 0.000 0.918 114 S CB -0.184 63.082 63.200 0.111 0.000 0.772 114 S HN 0.147 nan 8.310 nan 0.000 0.531 115 E N 2.010 122.230 120.200 0.033 0.000 1.932 115 E HA 0.159 4.509 4.350 0.000 0.000 0.259 115 E C 0.387 176.997 176.600 0.016 0.000 1.099 115 E CA -0.049 56.356 56.400 0.009 0.000 0.970 115 E CB 0.285 29.978 29.700 -0.011 0.000 1.143 115 E HN 0.509 nan 8.360 nan 0.000 0.441 116 Q N 0.579 120.398 119.800 0.032 0.000 2.291 116 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 116 Q C 0.752 176.768 176.000 0.026 0.000 0.976 116 Q CA 0.953 56.781 55.803 0.041 0.000 0.875 116 Q CB 0.270 29.037 28.738 0.048 0.000 0.927 116 Q HN 0.390 nan 8.270 nan 0.000 0.450 117 E N 0.517 120.724 120.200 0.011 0.000 2.451 117 E HA 0.046 4.396 4.350 0.000 0.000 0.194 117 E C -0.417 176.180 176.600 -0.005 0.000 1.027 117 E CA -0.226 56.174 56.400 -0.000 0.000 0.914 117 E CB 0.675 30.373 29.700 -0.003 0.000 1.054 117 E HN 0.151 nan 8.360 nan 0.000 0.461 118 S N -0.303 115.393 115.700 -0.006 0.000 2.585 118 S HA 0.128 4.599 4.470 0.000 0.000 0.277 118 S C 0.883 175.447 174.600 -0.060 0.000 1.241 118 S CA -0.673 57.515 58.200 -0.020 0.000 1.041 118 S CB 2.260 65.449 63.200 -0.019 0.000 0.987 118 S HN -0.017 nan 8.310 nan 0.000 0.512 119 Q N 2.521 122.226 119.800 -0.158 0.000 2.167 119 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 119 Q C 2.083 177.971 176.000 -0.186 0.000 0.970 119 Q CA 1.919 57.535 55.803 -0.312 0.000 0.855 119 Q CB -0.822 27.264 28.738 -1.088 0.000 0.911 119 Q HN 0.976 nan 8.270 nan 0.000 0.438 120 A N 0.237 122.956 122.820 -0.168 0.000 1.902 120 A HA -0.096 4.224 4.320 0.000 0.000 0.217 120 A C 2.275 179.750 177.584 -0.180 0.000 1.181 120 A CA 1.844 53.792 52.037 -0.148 0.000 0.623 120 A CB -1.166 17.767 19.000 -0.112 0.000 0.818 120 A HN 0.512 nan 8.150 nan 0.000 0.443 121 A N -1.514 121.207 122.820 -0.165 0.000 1.930 121 A HA -0.061 4.259 4.320 0.000 0.000 0.217 121 A C 2.131 179.671 177.584 -0.073 0.000 1.175 121 A CA 1.628 53.541 52.037 -0.206 0.000 0.627 121 A CB -0.798 18.134 19.000 -0.113 0.000 0.815 121 A HN 0.801 nan 8.150 nan 0.000 0.443 122 Y N 0.631 120.862 120.300 -0.115 0.000 2.181 122 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 122 Y C 1.839 177.704 175.900 -0.057 0.000 1.146 122 Y CA 1.847 59.902 58.100 -0.075 0.000 1.164 122 Y CB -0.388 38.012 38.460 -0.100 0.000 0.982 122 Y HN 0.200 nan 8.280 nan 0.000 0.515 123 L N -0.502 120.553 121.223 -0.279 0.000 2.093 123 L HA -0.213 4.127 4.340 0.000 0.000 0.208 123 L C 2.489 179.300 176.870 -0.099 0.000 1.085 123 L CA 1.095 55.774 54.840 -0.267 0.000 0.755 123 L CB -0.576 41.424 42.059 -0.097 0.000 0.904 123 L HN 0.296 nan 8.230 nan 0.000 0.435 124 L N -0.605 120.548 121.223 -0.118 0.000 2.046 124 L HA -0.194 4.146 4.340 0.000 0.000 0.208 124 L C 2.757 179.666 176.870 0.065 0.000 1.077 124 L CA 1.330 56.145 54.840 -0.042 0.000 0.747 124 L CB -0.397 41.526 42.059 -0.228 0.000 0.896 124 L HN 0.183 nan 8.230 nan 0.000 0.432 125 R N -0.396 120.117 120.500 0.021 0.000 2.148 125 R HA -0.127 4.213 4.340 0.000 0.000 0.223 125 R C 2.234 178.488 176.300 -0.076 0.000 1.088 125 R CA 0.662 56.788 56.100 0.043 0.000 0.985 125 R CB -0.142 30.200 30.300 0.069 0.000 0.880 125 R HN 0.255 nan 8.270 nan 0.000 0.451 126 K N 0.250 120.510 120.400 -0.234 0.000 2.155 126 K HA -0.101 4.219 4.320 0.000 0.000 0.203 126 K C 0.932 177.367 176.600 -0.274 0.000 1.052 126 K CA 1.008 57.095 56.287 -0.334 0.000 0.948 126 K CB 0.171 32.320 32.500 -0.586 0.000 0.728 126 K HN 0.334 nan 8.250 nan 0.000 0.448 127 H N 1.040 120.036 119.070 -0.124 0.000 2.555 127 H HA 0.064 4.620 4.556 0.000 0.000 0.283 127 H C -0.461 174.845 175.328 -0.037 0.000 1.037 127 H CA 0.384 56.388 56.048 -0.072 0.000 1.169 127 H CB 0.213 29.935 29.762 -0.067 0.000 1.375 127 H HN 0.312 nan 8.280 nan 0.000 0.582 128 E N -0.157 120.063 120.200 0.033 0.000 2.476 128 E HA -0.147 4.203 4.350 0.000 0.000 0.251 128 E C -0.782 175.852 176.600 0.057 0.000 1.130 128 E CA 0.104 56.523 56.400 0.031 0.000 0.736 128 E CB -1.321 28.384 29.700 0.009 0.000 1.298 128 E HN 0.076 nan 8.360 nan 0.000 0.400 129 V N 1.331 121.309 119.914 0.107 0.000 2.417 129 V HA 0.424 4.544 4.120 0.000 0.000 0.291 129 V C 0.500 176.685 176.094 0.150 0.000 1.024 129 V CA -0.013 62.367 62.300 0.133 0.000 0.861 129 V CB 1.794 33.745 31.823 0.213 0.000 0.985 129 V HN 0.330 nan 8.190 nan 0.000 0.436 130 S N 4.695 120.352 115.700 -0.071 0.000 2.681 130 S HA 0.517 4.987 4.470 0.000 0.000 0.299 130 S C 0.939 175.017 174.600 -0.871 0.000 1.113 130 S CA -0.643 57.355 58.200 -0.336 0.000 1.013 130 S CB 1.921 65.008 63.200 -0.189 0.000 1.076 130 S HN 0.702 nan 8.310 nan 0.000 0.534 131 R N -0.385 119.336 120.500 -1.299 0.000 2.091 131 R HA -0.092 4.248 4.340 0.000 0.000 0.238 131 R C 1.952 177.981 176.300 -0.452 0.000 1.136 131 R CA 1.546 56.958 56.100 -1.147 0.000 0.959 131 R CB -0.658 29.265 30.300 -0.628 0.000 0.856 131 R HN 0.666 nan 8.270 nan 0.000 0.437 132 L N 1.472 122.516 121.223 -0.298 0.000 2.131 132 L HA -0.152 4.188 4.340 0.000 0.000 0.210 132 L C 1.294 178.110 176.870 -0.091 0.000 1.092 132 L CA 1.879 56.631 54.840 -0.146 0.000 0.759 132 L CB -0.498 41.501 42.059 -0.101 0.000 0.903 132 L HN 0.188 nan 8.230 nan 0.000 0.435 133 D N -0.929 119.403 120.400 -0.113 0.000 2.123 133 D HA -0.164 4.476 4.640 0.000 0.000 0.196 133 D C 2.294 178.609 176.300 0.025 0.000 0.992 133 D CA 1.692 55.672 54.000 -0.033 0.000 0.833 133 D CB -0.196 40.579 40.800 -0.041 0.000 0.954 133 D HN 0.275 nan 8.370 nan 0.000 0.455 134 V N 0.497 120.405 119.914 -0.011 0.000 2.379 134 V HA -0.164 3.956 4.120 0.000 0.000 0.245 134 V C 2.657 178.817 176.094 0.110 0.000 1.044 134 V CA 0.847 63.198 62.300 0.085 0.000 1.036 134 V CB -0.430 31.457 31.823 0.108 0.000 0.664 134 V HN 0.044 nan 8.190 nan 0.000 0.453 135 V N 0.675 120.602 119.914 0.022 0.000 2.343 135 V HA -0.243 3.877 4.120 0.000 0.000 0.247 135 V C 2.374 178.471 176.094 0.006 0.000 1.051 135 V CA 2.060 64.359 62.300 -0.001 0.000 1.036 135 V CB -0.841 30.953 31.823 -0.049 0.000 0.654 135 V HN 0.556 nan 8.190 nan 0.000 0.451 136 N N -0.475 118.258 118.700 0.055 0.000 2.223 136 N HA -0.156 4.584 4.740 0.000 0.000 0.185 136 N C 1.682 177.268 175.510 0.126 0.000 1.016 136 N CA 1.467 54.592 53.050 0.125 0.000 0.863 136 N CB -0.323 38.252 38.487 0.147 0.000 0.983 136 N HN 0.553 nan 8.380 nan 0.000 0.429 137 F N 1.638 121.593 119.950 0.008 0.000 2.163 137 F HA 0.057 4.584 4.527 -0.000 0.000 0.297 137 F C 2.128 177.913 175.800 -0.025 0.000 1.094 137 F CA 0.790 58.794 58.000 0.007 0.000 1.290 137 F CB -0.315 38.691 39.000 0.010 0.000 1.017 137 F HN -0.098 nan 8.300 nan 0.000 0.483 138 I N -0.501 120.023 120.570 -0.075 0.000 2.226 138 I HA -0.315 3.855 4.170 0.000 0.000 0.245 138 I C 2.272 178.216 176.117 -0.289 0.000 1.100 138 I CA 1.590 62.779 61.300 -0.185 0.000 1.374 138 I CB -0.590 37.386 38.000 -0.039 0.000 1.057 138 I HN 0.098 nan 8.210 nan 0.000 0.413 139 S N -1.034 114.470 115.700 -0.327 0.000 2.406 139 S HA -0.034 4.436 4.470 0.000 0.000 0.224 139 S C 1.513 175.682 174.600 -0.719 0.000 1.030 139 S CA 0.764 58.626 58.200 -0.564 0.000 0.958 139 S CB -0.061 62.673 63.200 -0.777 0.000 0.811 139 S HN 0.474 nan 8.310 nan 0.000 0.489 140 H N -0.340 118.651 119.070 -0.133 0.000 3.170 140 H HA 0.358 4.914 4.556 -0.000 0.000 0.264 140 H C 1.522 176.763 175.328 -0.145 0.000 1.113 140 H CA 0.477 56.459 56.048 -0.110 0.000 1.194 140 H CB 0.270 30.000 29.762 -0.054 0.000 1.553 140 H HN 0.433 nan 8.280 nan 0.000 0.538 141 G N 1.604 110.271 108.800 -0.221 0.000 2.527 141 G HA2 -0.329 3.631 3.960 0.000 0.000 0.268 141 G HA3 -0.329 3.631 3.960 0.000 0.000 0.268 141 G C -0.117 174.828 174.900 0.074 0.000 1.175 141 G CA 0.767 45.693 45.100 -0.290 0.000 0.962 141 G HN 0.585 nan 8.290 nan 0.000 0.560 142 T N 0.000 114.624 114.554 0.116 0.000 3.816 142 T HA 0.000 4.350 4.350 0.000 0.000 0.228 142 T CA 0.000 62.194 62.100 0.156 0.000 1.349 142 T CB 0.000 68.948 68.868 0.133 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658