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 1aep_1_A DATA FIRST_RESID 6 DATA SEQUENCE NIAEAVQQLN HTIVNAAHEL HETLGLPTPD EALNLLTEQA NAFKTKIAEV DATA SEQUENCE TTSLKQEAEK HQGSVAEQLN AFARNLNNSI HDAATSLNLQ DQLNSLQSAL DATA SEQUENCE TNVGHQWQDI ATKTQASAQE AWAPVQSALQ EAAEKTKEAA ANLQNSIQSA DATA SEQUENCE VQK 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.504 175.510 -0.010 0.000 1.280 6 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 6 N CB 0.000 38.489 38.487 0.003 0.000 1.341 7 I N 2.518 123.086 120.570 -0.003 0.000 2.226 7 I HA -0.187 3.987 4.170 0.006 0.000 0.245 7 I C 2.556 178.666 176.117 -0.010 0.000 1.100 7 I CA 1.602 62.902 61.300 0.000 0.000 1.374 7 I CB -0.181 37.831 38.000 0.019 0.000 1.057 7 I HN 0.279 nan 8.210 nan 0.000 0.413 8 A N 0.134 122.946 122.820 -0.014 0.000 1.884 8 A HA -0.330 3.993 4.320 0.006 0.000 0.219 8 A C 2.317 179.891 177.584 -0.016 0.000 1.197 8 A CA 2.242 54.270 52.037 -0.014 0.000 0.637 8 A CB -0.788 18.201 19.000 -0.018 0.000 0.827 8 A HN 0.484 nan 8.150 nan 0.000 0.450 9 E N -0.556 119.631 120.200 -0.022 0.000 2.012 9 E HA -0.187 4.167 4.350 0.006 0.000 0.197 9 E C 2.402 178.978 176.600 -0.040 0.000 1.007 9 E CA 1.175 57.559 56.400 -0.027 0.000 0.816 9 E CB -0.332 29.352 29.700 -0.026 0.000 0.762 9 E HN 0.530 nan 8.360 nan 0.000 0.451 10 A N 0.756 123.543 122.820 -0.055 0.000 1.896 10 A HA -0.232 4.091 4.320 0.006 0.000 0.220 10 A C 2.471 179.981 177.584 -0.123 0.000 1.206 10 A CA 2.106 54.085 52.037 -0.097 0.000 0.647 10 A CB -1.034 17.892 19.000 -0.123 0.000 0.828 10 A HN 0.249 nan 8.150 nan 0.000 0.455 11 V N -0.238 119.619 119.914 -0.095 0.000 2.594 11 V HA -0.253 3.871 4.120 0.006 0.000 0.253 11 V C 2.645 178.731 176.094 -0.013 0.000 1.069 11 V CA 2.074 64.338 62.300 -0.061 0.000 1.082 11 V CB -0.647 31.206 31.823 0.051 0.000 0.680 11 V HN 0.605 nan 8.190 nan 0.000 0.469 12 Q N -0.795 118.999 119.800 -0.010 0.000 2.123 12 Q HA -0.175 4.169 4.340 0.006 0.000 0.199 12 Q C 2.338 178.347 176.000 0.015 0.000 0.966 12 Q CA 1.276 57.084 55.803 0.008 0.000 0.845 12 Q CB 0.000 28.735 28.738 -0.006 0.000 0.907 12 Q HN 0.671 nan 8.270 nan 0.000 0.439 13 Q N 0.195 119.990 119.800 -0.009 0.000 2.172 13 Q HA -0.084 4.259 4.340 0.006 0.000 0.200 13 Q C 2.171 178.183 176.000 0.020 0.000 0.964 13 Q CA 0.525 56.334 55.803 0.009 0.000 0.855 13 Q CB 0.083 28.808 28.738 -0.022 0.000 0.918 13 Q HN 0.306 nan 8.270 nan 0.000 0.444 14 L N 1.208 122.411 121.223 -0.034 0.000 2.017 14 L HA -0.241 4.103 4.340 0.006 0.000 0.208 14 L C 2.403 179.278 176.870 0.009 0.000 1.073 14 L CA 1.226 56.034 54.840 -0.054 0.000 0.745 14 L CB -0.410 41.565 42.059 -0.139 0.000 0.894 14 L HN 0.331 nan 8.230 nan 0.000 0.432 15 N N -0.692 118.032 118.700 0.041 0.000 2.069 15 N HA -0.333 4.410 4.740 0.006 0.000 0.191 15 N C 1.997 177.557 175.510 0.084 0.000 1.031 15 N CA 2.077 55.169 53.050 0.069 0.000 0.852 15 N CB -0.415 38.125 38.487 0.089 0.000 1.018 15 N HN 0.574 nan 8.380 nan 0.000 0.423 16 H N -0.012 119.055 119.070 -0.005 0.000 2.319 16 H HA -0.086 4.473 4.556 0.006 0.000 0.299 16 H C 1.413 176.733 175.328 -0.013 0.000 1.092 16 H CA 2.056 58.098 56.048 -0.010 0.000 1.302 16 H CB -0.021 29.732 29.762 -0.015 0.000 1.373 16 H HN 0.269 nan 8.280 nan 0.000 0.497 17 T N 1.900 116.435 114.554 -0.031 0.000 2.580 17 T HA -0.194 4.160 4.350 0.006 0.000 0.265 17 T C 2.260 176.899 174.700 -0.102 0.000 1.063 17 T CA 1.849 63.894 62.100 -0.091 0.000 1.170 17 T CB -0.429 68.428 68.868 -0.018 0.000 0.863 17 T HN 0.303 nan 8.240 nan 0.000 0.418 18 I N 0.811 121.352 120.570 -0.048 0.000 2.145 18 I HA -0.214 3.959 4.170 0.006 0.000 0.244 18 I C 2.561 178.629 176.117 -0.081 0.000 1.075 18 I CA 1.229 62.497 61.300 -0.052 0.000 1.332 18 I CB -0.817 37.173 38.000 -0.016 0.000 1.033 18 I HN 0.110 nan 8.210 nan 0.000 0.410 19 V N 1.334 121.204 119.914 -0.073 0.000 2.282 19 V HA -0.324 3.800 4.120 0.006 0.000 0.249 19 V C 2.249 178.294 176.094 -0.083 0.000 1.057 19 V CA 2.250 64.512 62.300 -0.064 0.000 1.032 19 V CB -0.844 30.959 31.823 -0.033 0.000 0.645 19 V HN 0.457 nan 8.190 nan 0.000 0.447 20 N N 0.359 118.963 118.700 -0.159 0.000 2.058 20 N HA -0.134 4.609 4.740 0.006 0.000 0.191 20 N C 1.936 177.406 175.510 -0.067 0.000 1.037 20 N CA 1.816 54.780 53.050 -0.143 0.000 0.848 20 N CB -0.843 37.484 38.487 -0.266 0.000 1.021 20 N HN 0.463 nan 8.380 nan 0.000 0.422 21 A N 1.048 123.810 122.820 -0.098 0.000 1.915 21 A HA -0.192 4.132 4.320 0.006 0.000 0.220 21 A C 2.357 179.870 177.584 -0.119 0.000 1.198 21 A CA 2.668 54.645 52.037 -0.100 0.000 0.647 21 A CB -1.168 17.761 19.000 -0.119 0.000 0.825 21 A HN 0.376 nan 8.150 nan 0.000 0.456 22 A N -1.467 121.277 122.820 -0.127 0.000 1.933 22 A HA -0.171 4.152 4.320 0.006 0.000 0.218 22 A C 1.979 179.438 177.584 -0.209 0.000 1.175 22 A CA 2.162 54.096 52.037 -0.171 0.000 0.628 22 A CB -0.904 18.009 19.000 -0.146 0.000 0.814 22 A HN 0.803 nan 8.150 nan 0.000 0.444 23 H N -0.036 118.926 119.070 -0.180 0.000 2.319 23 H HA -0.132 4.427 4.556 0.005 0.000 0.297 23 H C 1.975 177.220 175.328 -0.137 0.000 1.097 23 H CA 2.162 58.134 56.048 -0.126 0.000 1.285 23 H CB -0.057 29.679 29.762 -0.044 0.000 1.368 23 H HN 0.554 nan 8.280 nan 0.000 0.495 24 E N -0.395 119.782 120.200 -0.038 0.000 2.204 24 E HA -0.140 4.213 4.350 0.006 0.000 0.195 24 E C 2.101 178.626 176.600 -0.125 0.000 0.990 24 E CA 0.583 56.947 56.400 -0.061 0.000 0.821 24 E CB -0.022 29.667 29.700 -0.017 0.000 0.750 24 E HN 0.339 nan 8.360 nan 0.000 0.477 25 L N 0.591 121.689 121.223 -0.208 0.000 2.051 25 L HA -0.232 4.111 4.340 0.006 0.000 0.214 25 L C 1.857 178.634 176.870 -0.156 0.000 1.076 25 L CA 1.858 56.574 54.840 -0.208 0.000 0.758 25 L CB -1.103 40.788 42.059 -0.280 0.000 0.890 25 L HN 0.280 nan 8.230 nan 0.000 0.433 26 H N -1.567 117.432 119.070 -0.118 0.000 2.518 26 H HA -0.105 4.454 4.556 0.005 0.000 0.289 26 H C 1.617 176.881 175.328 -0.106 0.000 1.051 26 H CA 0.757 56.730 56.048 -0.126 0.000 1.280 26 H CB 0.172 29.821 29.762 -0.189 0.000 1.380 26 H HN 0.448 nan 8.280 nan 0.000 0.566 27 E N 0.090 120.295 120.200 0.009 0.000 2.489 27 E HA -0.048 4.306 4.350 0.006 0.000 0.193 27 E C 1.496 178.092 176.600 -0.007 0.000 1.057 27 E CA 0.547 56.946 56.400 -0.002 0.000 0.866 27 E CB 0.396 30.091 29.700 -0.009 0.000 0.916 27 E HN 0.534 nan 8.360 nan 0.000 0.500 28 T N -1.331 113.217 114.554 -0.011 0.000 3.035 28 T HA -0.057 4.297 4.350 0.006 0.000 0.268 28 T C 1.634 176.330 174.700 -0.007 0.000 1.109 28 T CA 0.329 62.420 62.100 -0.014 0.000 1.119 28 T CB -0.041 68.813 68.868 -0.024 0.000 0.900 28 T HN 0.048 nan 8.240 nan 0.000 0.503 29 L N 1.215 122.438 121.223 0.000 0.000 2.465 29 L HA 0.303 4.647 4.340 0.006 0.000 0.224 29 L C 2.572 179.438 176.870 -0.006 0.000 1.145 29 L CA 0.996 55.834 54.840 -0.002 0.000 0.834 29 L CB -0.372 41.687 42.059 0.000 0.000 0.944 29 L HN 0.454 nan 8.230 nan 0.000 0.451 30 G N -1.263 107.533 108.800 -0.006 0.000 3.042 30 G HA2 0.129 4.092 3.960 0.006 0.000 0.212 30 G HA3 0.129 4.092 3.960 0.006 0.000 0.212 30 G C 0.518 175.415 174.900 -0.006 0.000 1.166 30 G CA -0.264 44.833 45.100 -0.006 0.000 0.767 30 G HN -0.008 nan 8.290 nan 0.000 0.546 31 L N 0.805 122.024 121.223 -0.006 0.000 2.473 31 L HA 0.277 4.621 4.340 0.006 0.000 0.268 31 L C -0.572 176.295 176.870 -0.005 0.000 1.215 31 L CA -1.684 53.152 54.840 -0.006 0.000 0.823 31 L CB 0.936 42.991 42.059 -0.007 0.000 1.099 31 L HN -0.085 nan 8.230 nan 0.000 0.483 32 P HA -0.117 nan 4.420 nan 0.000 0.214 32 P C -0.034 177.264 177.300 -0.005 0.000 1.172 32 P CA 1.417 64.515 63.100 -0.004 0.000 0.925 32 P CB -0.074 31.624 31.700 -0.004 0.000 0.793 33 T N -0.844 113.707 114.554 -0.005 0.000 2.940 33 T HA 0.352 4.705 4.350 0.006 0.000 0.288 33 T C -2.076 172.621 174.700 -0.006 0.000 1.033 33 T CA -1.420 60.677 62.100 -0.005 0.000 1.033 33 T CB 1.591 70.456 68.868 -0.005 0.000 1.079 33 T HN -0.036 nan 8.240 nan 0.000 0.496 34 P HA 0.147 nan 4.420 nan 0.000 0.245 34 P C 0.228 177.524 177.300 -0.006 0.000 1.212 34 P CA 0.574 63.671 63.100 -0.006 0.000 0.774 34 P CB 0.328 32.024 31.700 -0.006 0.000 0.999 35 D N -0.477 119.919 120.400 -0.006 0.000 2.269 35 D HA -0.065 4.579 4.640 0.006 0.000 0.220 35 D C 1.983 178.279 176.300 -0.006 0.000 0.962 35 D CA 0.528 54.525 54.000 -0.006 0.000 0.884 35 D CB -0.047 40.750 40.800 -0.005 0.000 1.023 35 D HN 0.011 nan 8.370 nan 0.000 0.484 36 E N 0.265 120.461 120.200 -0.006 0.000 2.049 36 E HA -0.263 4.090 4.350 0.006 0.000 0.198 36 E C 1.920 178.516 176.600 -0.008 0.000 1.007 36 E CA 1.470 57.866 56.400 -0.006 0.000 0.809 36 E CB -0.094 29.603 29.700 -0.006 0.000 0.749 36 E HN 0.251 nan 8.360 nan 0.000 0.450 37 A N 0.602 123.417 122.820 -0.008 0.000 1.877 37 A HA -0.183 4.141 4.320 0.006 0.000 0.216 37 A C 2.160 179.736 177.584 -0.013 0.000 1.186 37 A CA 1.482 53.513 52.037 -0.011 0.000 0.620 37 A CB -0.786 18.207 19.000 -0.010 0.000 0.822 37 A HN 0.396 nan 8.150 nan 0.000 0.443 38 L N 0.558 121.775 121.223 -0.011 0.000 2.079 38 L HA -0.185 4.158 4.340 0.006 0.000 0.210 38 L C 1.879 178.742 176.870 -0.011 0.000 1.081 38 L CA 2.196 57.029 54.840 -0.012 0.000 0.752 38 L CB -0.822 41.231 42.059 -0.010 0.000 0.896 38 L HN 0.414 nan 8.230 nan 0.000 0.433 39 N N -0.640 118.054 118.700 -0.009 0.000 2.216 39 N HA -0.146 4.598 4.740 0.006 0.000 0.183 39 N C 1.870 177.375 175.510 -0.008 0.000 1.017 39 N CA 1.451 54.497 53.050 -0.008 0.000 0.861 39 N CB -0.049 38.434 38.487 -0.006 0.000 0.986 39 N HN 0.421 nan 8.380 nan 0.000 0.428 40 L N 1.156 122.373 121.223 -0.009 0.000 1.970 40 L HA -0.137 4.207 4.340 0.006 0.000 0.212 40 L C 2.083 178.945 176.870 -0.014 0.000 1.071 40 L CA 1.454 56.288 54.840 -0.010 0.000 0.751 40 L CB -0.838 41.214 42.059 -0.012 0.000 0.889 40 L HN -0.025 nan 8.230 nan 0.000 0.432 41 L N 0.034 121.244 121.223 -0.020 0.000 1.990 41 L HA -0.245 4.098 4.340 0.006 0.000 0.213 41 L C 2.610 179.468 176.870 -0.021 0.000 1.072 41 L CA 2.544 57.367 54.840 -0.028 0.000 0.755 41 L CB -1.466 40.575 42.059 -0.031 0.000 0.889 41 L HN 0.424 nan 8.230 nan 0.000 0.432 42 T N -1.237 113.308 114.554 -0.015 0.000 2.699 42 T HA -0.267 4.086 4.350 0.006 0.000 0.268 42 T C 1.791 176.491 174.700 -0.001 0.000 1.036 42 T CA 1.618 63.712 62.100 -0.010 0.000 1.147 42 T CB -0.127 68.735 68.868 -0.010 0.000 0.862 42 T HN 0.428 nan 8.240 nan 0.000 0.446 43 E N 0.358 120.558 120.200 -0.000 0.000 2.017 43 E HA -0.194 4.160 4.350 0.006 0.000 0.193 43 E C 2.446 179.057 176.600 0.019 0.000 0.997 43 E CA 0.993 57.398 56.400 0.008 0.000 0.804 43 E CB 0.013 29.716 29.700 0.005 0.000 0.757 43 E HN 0.274 nan 8.360 nan 0.000 0.448 44 Q N 0.103 119.910 119.800 0.012 0.000 2.061 44 Q HA -0.186 4.157 4.340 0.006 0.000 0.204 44 Q C 2.163 178.194 176.000 0.051 0.000 0.984 44 Q CA 1.598 57.415 55.803 0.022 0.000 0.846 44 Q CB -0.708 28.023 28.738 -0.012 0.000 0.902 44 Q HN 0.406 nan 8.270 nan 0.000 0.421 45 A N 1.528 124.361 122.820 0.022 0.000 1.940 45 A HA -0.217 4.106 4.320 0.006 0.000 0.219 45 A C 1.935 179.586 177.584 0.112 0.000 1.176 45 A CA 1.701 53.768 52.037 0.050 0.000 0.631 45 A CB -0.483 18.521 19.000 0.007 0.000 0.814 45 A HN 0.319 nan 8.150 nan 0.000 0.446 46 N N 0.096 118.835 118.700 0.066 0.000 2.216 46 N HA -0.051 4.693 4.740 0.006 0.000 0.183 46 N C 1.894 177.449 175.510 0.075 0.000 1.017 46 N CA 1.342 54.427 53.050 0.057 0.000 0.861 46 N CB -0.452 38.050 38.487 0.025 0.000 0.986 46 N HN 0.468 nan 8.380 nan 0.000 0.428 47 A N 0.394 123.267 122.820 0.087 0.000 1.902 47 A HA -0.123 4.200 4.320 0.006 0.000 0.217 47 A C 2.088 179.739 177.584 0.113 0.000 1.181 47 A CA 0.833 52.920 52.037 0.084 0.000 0.623 47 A CB -0.827 18.221 19.000 0.080 0.000 0.818 47 A HN 0.252 nan 8.150 nan 0.000 0.443 48 F N 0.629 120.578 119.950 -0.001 0.000 2.051 48 F HA -0.130 4.400 4.527 0.005 0.000 0.296 48 F C 2.228 178.035 175.800 0.012 0.000 1.122 48 F CA 2.204 60.207 58.000 0.004 0.000 1.201 48 F CB -0.379 38.620 39.000 -0.001 0.000 0.978 48 F HN 0.213 nan 8.300 nan 0.000 0.472 49 K N -0.529 119.963 120.400 0.152 0.000 2.089 49 K HA -0.222 4.102 4.320 0.006 0.000 0.210 49 K C 1.993 178.569 176.600 -0.039 0.000 1.048 49 K CA 2.246 58.563 56.287 0.050 0.000 0.926 49 K CB -0.540 32.020 32.500 0.099 0.000 0.714 49 K HN 0.282 nan 8.250 nan 0.000 0.448 50 T N 1.023 115.568 114.554 -0.017 0.000 2.684 50 T HA -0.109 4.244 4.350 0.006 0.000 0.267 50 T C 1.657 176.320 174.700 -0.062 0.000 1.036 50 T CA 1.267 63.353 62.100 -0.023 0.000 1.148 50 T CB -0.041 68.826 68.868 -0.001 0.000 0.863 50 T HN 0.208 nan 8.240 nan 0.000 0.436 51 K N 0.855 121.188 120.400 -0.112 0.000 2.025 51 K HA 0.087 4.410 4.320 0.006 0.000 0.207 51 K C 2.278 178.775 176.600 -0.172 0.000 1.049 51 K CA 0.786 56.991 56.287 -0.137 0.000 0.933 51 K CB -0.571 31.832 32.500 -0.162 0.000 0.714 51 K HN 0.311 nan 8.250 nan 0.000 0.438 52 I N 1.257 121.652 120.570 -0.292 0.000 2.264 52 I HA -0.231 3.943 4.170 0.006 0.000 0.248 52 I C 2.289 178.333 176.117 -0.122 0.000 1.111 52 I CA 1.118 62.276 61.300 -0.237 0.000 1.382 52 I CB -0.944 36.861 38.000 -0.325 0.000 1.060 52 I HN 0.032 nan 8.210 nan 0.000 0.418 53 A N 0.033 122.797 122.820 -0.093 0.000 2.014 53 A HA -0.199 4.124 4.320 0.006 0.000 0.218 53 A C 2.273 179.831 177.584 -0.043 0.000 1.163 53 A CA 1.281 53.286 52.037 -0.054 0.000 0.652 53 A CB -0.458 18.532 19.000 -0.018 0.000 0.808 53 A HN 0.423 nan 8.150 nan 0.000 0.449 54 E N -0.368 119.806 120.200 -0.043 0.000 2.051 54 E HA -0.125 4.228 4.350 0.006 0.000 0.192 54 E C 1.936 178.530 176.600 -0.009 0.000 0.991 54 E CA 1.381 57.767 56.400 -0.023 0.000 0.799 54 E CB -0.135 29.551 29.700 -0.023 0.000 0.748 54 E HN 0.334 nan 8.360 nan 0.000 0.449 55 V N 0.396 120.306 119.914 -0.008 0.000 2.255 55 V HA -0.310 3.814 4.120 0.006 0.000 0.247 55 V C 2.351 178.453 176.094 0.013 0.000 1.051 55 V CA 2.260 64.580 62.300 0.033 0.000 1.018 55 V CB -0.857 31.004 31.823 0.064 0.000 0.641 55 V HN 0.385 nan 8.190 nan 0.000 0.445 56 T N -0.373 114.155 114.554 -0.045 0.000 2.685 56 T HA -0.262 4.092 4.350 0.006 0.000 0.268 56 T C 1.902 176.579 174.700 -0.038 0.000 1.034 56 T CA 2.383 64.433 62.100 -0.084 0.000 1.149 56 T CB -0.390 68.413 68.868 -0.109 0.000 0.860 56 T HN 0.598 nan 8.240 nan 0.000 0.449 57 T N 1.453 115.993 114.554 -0.022 0.000 2.821 57 T HA -0.079 4.275 4.350 0.006 0.000 0.267 57 T C 2.395 177.103 174.700 0.012 0.000 1.046 57 T CA 1.476 63.571 62.100 -0.008 0.000 1.139 57 T CB -0.334 68.528 68.868 -0.009 0.000 0.871 57 T HN 0.610 nan 8.240 nan 0.000 0.454 58 S N 0.906 116.621 115.700 0.025 0.000 2.436 58 S HA 0.054 4.528 4.470 0.006 0.000 0.228 58 S C 1.903 176.542 174.600 0.066 0.000 1.014 58 S CA 0.307 58.533 58.200 0.043 0.000 0.950 58 S CB -0.377 62.852 63.200 0.049 0.000 0.784 58 S HN 0.162 nan 8.310 nan 0.000 0.504 59 L N 1.381 122.649 121.223 0.075 0.000 2.179 59 L HA 0.337 4.680 4.340 0.006 0.000 0.208 59 L C 2.434 179.356 176.870 0.086 0.000 1.096 59 L CA 1.348 56.253 54.840 0.109 0.000 0.779 59 L CB -0.917 41.215 42.059 0.122 0.000 0.922 59 L HN 0.250 nan 8.230 nan 0.000 0.443 60 K N -0.992 119.436 120.400 0.047 0.000 2.097 60 K HA -0.213 4.111 4.320 0.006 0.000 0.206 60 K C 2.106 178.728 176.600 0.037 0.000 1.049 60 K CA 1.235 57.542 56.287 0.034 0.000 0.933 60 K CB -0.043 32.462 32.500 0.007 0.000 0.717 60 K HN 0.308 nan 8.250 nan 0.000 0.442 61 Q N 0.520 120.342 119.800 0.037 0.000 2.124 61 Q HA -0.228 4.115 4.340 0.006 0.000 0.202 61 Q C 1.866 177.890 176.000 0.040 0.000 0.977 61 Q CA 1.603 57.424 55.803 0.029 0.000 0.850 61 Q CB 0.119 28.875 28.738 0.029 0.000 0.901 61 Q HN 0.177 nan 8.270 nan 0.000 0.429 62 E N 0.361 120.607 120.200 0.077 0.000 2.051 62 E HA -0.133 4.221 4.350 0.006 0.000 0.192 62 E C 1.704 178.397 176.600 0.155 0.000 0.991 62 E CA 1.530 58.004 56.400 0.124 0.000 0.799 62 E CB -0.364 29.432 29.700 0.160 0.000 0.748 62 E HN 0.407 nan 8.360 nan 0.000 0.449 63 A N 0.892 123.789 122.820 0.129 0.000 1.986 63 A HA -0.215 4.109 4.320 0.006 0.000 0.220 63 A C 2.014 179.631 177.584 0.055 0.000 1.171 63 A CA 1.795 53.901 52.037 0.115 0.000 0.640 63 A CB -0.654 18.391 19.000 0.075 0.000 0.811 63 A HN 0.189 nan 8.150 nan 0.000 0.451 64 E N 0.144 120.353 120.200 0.015 0.000 2.333 64 E HA -0.121 4.233 4.350 0.006 0.000 0.198 64 E C 1.632 178.178 176.600 -0.090 0.000 1.007 64 E CA 1.061 57.444 56.400 -0.027 0.000 0.845 64 E CB -0.139 29.546 29.700 -0.025 0.000 0.766 64 E HN 0.769 nan 8.360 nan 0.000 0.507 65 K N -0.473 119.822 120.400 -0.174 0.000 2.379 65 K HA 0.070 4.394 4.320 0.006 0.000 0.194 65 K C 0.684 176.879 176.600 -0.675 0.000 1.031 65 K CA 0.242 56.282 56.287 -0.411 0.000 1.037 65 K CB 0.409 32.564 32.500 -0.576 0.000 0.824 65 K HN 0.159 nan 8.250 nan 0.000 0.516 66 H N 0.600 119.648 119.070 -0.037 0.000 2.615 66 H HA 0.352 4.911 4.556 0.006 0.000 0.346 66 H C -0.407 174.884 175.328 -0.063 0.000 1.200 66 H CA -0.584 55.429 56.048 -0.057 0.000 1.264 66 H CB 1.377 31.090 29.762 -0.083 0.000 1.699 66 H HN -0.179 nan 8.280 nan 0.000 0.567 67 Q N -0.871 118.962 119.800 0.055 0.000 2.378 67 Q HA 0.506 4.850 4.340 0.006 0.000 0.276 67 Q C 0.223 176.203 176.000 -0.033 0.000 1.083 67 Q CA 0.156 55.957 55.803 -0.004 0.000 0.856 67 Q CB 2.287 31.018 28.738 -0.012 0.000 1.383 67 Q HN 1.020 nan 8.270 nan 0.000 0.458 68 G N 0.025 108.801 108.800 -0.040 0.000 2.568 68 G HA2 -0.252 3.711 3.960 0.006 0.000 0.222 68 G HA3 -0.252 3.711 3.960 0.006 0.000 0.222 68 G C 0.405 175.261 174.900 -0.073 0.000 1.321 68 G CA 0.121 45.185 45.100 -0.059 0.000 0.893 68 G HN 1.006 nan 8.290 nan 0.000 0.569 69 S N -0.992 114.652 115.700 -0.095 0.000 2.527 69 S HA 0.219 4.692 4.470 0.006 0.000 0.222 69 S C 2.249 176.752 174.600 -0.163 0.000 0.985 69 S CA 1.708 59.855 58.200 -0.088 0.000 0.921 69 S CB 0.428 63.596 63.200 -0.054 0.000 0.772 69 S HN 1.293 nan 8.310 nan 0.000 0.529 70 V N 2.396 122.124 119.914 -0.311 0.000 2.307 70 V HA -0.092 4.031 4.120 0.006 0.000 0.245 70 V C 3.161 179.042 176.094 -0.356 0.000 1.045 70 V CA 1.765 63.691 62.300 -0.623 0.000 1.024 70 V CB -1.436 29.876 31.823 -0.852 0.000 0.651 70 V HN 0.651 nan 8.190 nan 0.000 0.449 71 A N -0.506 122.207 122.820 -0.178 0.000 1.902 71 A HA -0.272 4.051 4.320 0.006 0.000 0.217 71 A C 2.161 179.734 177.584 -0.020 0.000 1.181 71 A CA 2.117 54.123 52.037 -0.051 0.000 0.623 71 A CB -0.507 18.488 19.000 -0.009 0.000 0.818 71 A HN 0.598 nan 8.150 nan 0.000 0.443 72 E N -0.482 119.699 120.200 -0.030 0.000 2.017 72 E HA -0.216 4.137 4.350 0.006 0.000 0.193 72 E C 2.344 178.967 176.600 0.039 0.000 0.997 72 E CA 1.609 58.010 56.400 0.002 0.000 0.804 72 E CB -0.178 29.520 29.700 -0.004 0.000 0.757 72 E HN 0.686 nan 8.360 nan 0.000 0.448 73 Q N -0.143 119.686 119.800 0.048 0.000 2.170 73 Q HA -0.179 4.165 4.340 0.006 0.000 0.203 73 Q C 2.218 178.354 176.000 0.226 0.000 0.976 73 Q CA 0.729 56.621 55.803 0.148 0.000 0.858 73 Q CB -0.058 28.816 28.738 0.227 0.000 0.907 73 Q HN 0.213 nan 8.270 nan 0.000 0.433 74 L N 1.252 122.577 121.223 0.170 0.000 2.027 74 L HA -0.142 4.202 4.340 0.006 0.000 0.206 74 L C 1.910 178.900 176.870 0.200 0.000 1.074 74 L CA 1.704 56.686 54.840 0.236 0.000 0.745 74 L CB -0.802 41.344 42.059 0.145 0.000 0.898 74 L HN 0.183 nan 8.230 nan 0.000 0.433 75 N N -0.179 118.589 118.700 0.113 0.000 2.104 75 N HA -0.199 4.544 4.740 0.006 0.000 0.190 75 N C 1.753 177.301 175.510 0.064 0.000 1.024 75 N CA 1.501 54.593 53.050 0.070 0.000 0.853 75 N CB 0.057 38.568 38.487 0.040 0.000 1.008 75 N HN 0.507 nan 8.380 nan 0.000 0.424 76 A N 0.950 123.822 122.820 0.088 0.000 1.865 76 A HA -0.192 4.132 4.320 0.006 0.000 0.217 76 A C 2.109 179.750 177.584 0.096 0.000 1.191 76 A CA 1.359 53.444 52.037 0.079 0.000 0.623 76 A CB -1.269 17.789 19.000 0.097 0.000 0.826 76 A HN 0.437 nan 8.150 nan 0.000 0.444 77 F N 1.242 121.175 119.950 -0.028 0.000 2.091 77 F HA -0.192 4.337 4.527 0.004 0.000 0.299 77 F C 2.508 178.240 175.800 -0.113 0.000 1.103 77 F CA 1.354 59.296 58.000 -0.096 0.000 1.228 77 F CB -0.822 38.098 39.000 -0.132 0.000 0.984 77 F HN 0.269 nan 8.300 nan 0.000 0.477 78 A N 0.751 123.441 122.820 -0.216 0.000 1.865 78 A HA -0.239 4.085 4.320 0.006 0.000 0.217 78 A C 2.408 179.841 177.584 -0.252 0.000 1.191 78 A CA 2.026 53.862 52.037 -0.334 0.000 0.623 78 A CB -0.962 17.968 19.000 -0.116 0.000 0.826 78 A HN 0.479 nan 8.150 nan 0.000 0.444 79 R N -0.475 119.947 120.500 -0.130 0.000 2.096 79 R HA -0.165 4.179 4.340 0.006 0.000 0.240 79 R C 2.146 178.376 176.300 -0.116 0.000 1.139 79 R CA 1.667 57.707 56.100 -0.100 0.000 0.952 79 R CB -0.459 29.809 30.300 -0.054 0.000 0.854 79 R HN 0.621 nan 8.270 nan 0.000 0.436 80 N N 0.666 119.294 118.700 -0.119 0.000 2.084 80 N HA -0.163 4.581 4.740 0.006 0.000 0.190 80 N C 1.968 177.389 175.510 -0.149 0.000 1.030 80 N CA 1.078 54.068 53.050 -0.100 0.000 0.849 80 N CB -0.151 38.305 38.487 -0.050 0.000 1.012 80 N HN 0.204 nan 8.380 nan 0.000 0.423 81 L N 1.166 122.202 121.223 -0.310 0.000 2.043 81 L HA -0.228 4.116 4.340 0.006 0.000 0.212 81 L C 2.144 178.926 176.870 -0.148 0.000 1.075 81 L CA 1.181 55.842 54.840 -0.299 0.000 0.752 81 L CB -0.446 41.320 42.059 -0.488 0.000 0.891 81 L HN 0.199 nan 8.230 nan 0.000 0.432 82 N N 0.332 118.944 118.700 -0.147 0.000 2.223 82 N HA -0.190 4.553 4.740 0.006 0.000 0.185 82 N C 1.428 176.917 175.510 -0.036 0.000 1.016 82 N CA 1.542 54.541 53.050 -0.084 0.000 0.863 82 N CB -0.116 38.306 38.487 -0.109 0.000 0.983 82 N HN 0.365 nan 8.380 nan 0.000 0.429 83 N N -1.174 117.500 118.700 -0.044 0.000 2.331 83 N HA -0.072 4.672 4.740 0.006 0.000 0.180 83 N C 1.078 176.609 175.510 0.035 0.000 1.019 83 N CA 1.004 54.051 53.050 -0.005 0.000 0.881 83 N CB -0.033 38.444 38.487 -0.016 0.000 0.972 83 N HN 0.301 nan 8.380 nan 0.000 0.435 84 S N 0.514 116.230 115.700 0.026 0.000 2.562 84 S HA 0.023 4.496 4.470 0.006 0.000 0.221 84 S C 1.611 176.261 174.600 0.083 0.000 0.975 84 S CA 0.234 58.465 58.200 0.052 0.000 0.918 84 S CB -0.296 62.935 63.200 0.051 0.000 0.772 84 S HN 0.375 nan 8.310 nan 0.000 0.531 85 I N -2.579 118.049 120.570 0.096 0.000 3.718 85 I HA 0.404 4.577 4.170 0.006 0.000 0.297 85 I C 1.963 178.160 176.117 0.133 0.000 1.220 85 I CA 0.254 61.631 61.300 0.129 0.000 1.381 85 I CB -1.029 37.061 38.000 0.150 0.000 1.238 85 I HN 0.043 nan 8.210 nan 0.000 0.448 86 H N 2.371 121.454 119.070 0.021 0.000 2.312 86 H HA -0.219 4.340 4.556 0.005 0.000 0.285 86 H C 0.241 175.581 175.328 0.020 0.000 1.120 86 H CA 2.335 58.392 56.048 0.014 0.000 1.179 86 H CB -0.359 29.405 29.762 0.004 0.000 1.349 86 H HN 0.372 nan 8.280 nan 0.000 0.473 87 D N -1.091 119.329 120.400 0.034 0.000 2.622 87 D HA 0.395 5.038 4.640 0.006 0.000 0.262 87 D C 0.135 176.433 176.300 -0.003 0.000 1.189 87 D CA 0.595 54.579 54.000 -0.027 0.000 0.985 87 D CB 0.704 41.513 40.800 0.014 0.000 0.994 87 D HN 0.502 nan 8.370 nan 0.000 0.513 88 A N 0.093 122.906 122.820 -0.011 0.000 2.427 88 A HA 0.437 4.761 4.320 0.006 0.000 0.225 88 A C 1.259 178.838 177.584 -0.009 0.000 1.257 88 A CA 0.037 52.077 52.037 0.006 0.000 0.985 88 A CB 0.762 19.787 19.000 0.041 0.000 1.136 88 A HN 0.300 nan 8.150 nan 0.000 0.538 89 A N 0.231 123.038 122.820 -0.022 0.000 2.631 89 A HA 0.427 4.751 4.320 0.006 0.000 0.294 89 A C 1.435 179.001 177.584 -0.030 0.000 1.156 89 A CA 0.893 52.917 52.037 -0.022 0.000 0.963 89 A CB -0.805 18.186 19.000 -0.016 0.000 1.202 89 A HN 0.434 nan 8.150 nan 0.000 0.523 90 T N -3.141 111.394 114.554 -0.032 0.000 2.939 90 T HA 0.085 4.439 4.350 0.006 0.000 0.254 90 T C 1.176 175.864 174.700 -0.020 0.000 1.041 90 T CA 0.771 62.852 62.100 -0.031 0.000 1.142 90 T CB -0.465 68.382 68.868 -0.035 0.000 0.874 90 T HN 0.179 nan 8.240 nan 0.000 0.452 91 S N 1.584 117.275 115.700 -0.015 0.000 2.571 91 S HA 0.071 4.544 4.470 0.006 0.000 0.298 91 S C 0.845 175.439 174.600 -0.011 0.000 1.280 91 S CA -0.411 57.782 58.200 -0.011 0.000 1.052 91 S CB 0.081 63.276 63.200 -0.008 0.000 0.799 91 S HN 0.264 nan 8.310 nan 0.000 0.501 92 L N 2.689 123.907 121.223 -0.009 0.000 2.592 92 L HA 0.234 4.578 4.340 0.006 0.000 0.227 92 L C 0.569 177.435 176.870 -0.007 0.000 1.127 92 L CA 0.579 55.414 54.840 -0.008 0.000 0.884 92 L CB -2.006 40.050 42.059 -0.006 0.000 1.065 92 L HN 0.708 nan 8.230 nan 0.000 0.457 93 N N -2.545 116.150 118.700 -0.007 0.000 2.284 93 N HA 0.218 4.961 4.740 0.006 0.000 0.289 93 N C 0.451 175.957 175.510 -0.007 0.000 1.179 93 N CA -0.709 52.337 53.050 -0.007 0.000 0.774 93 N CB 1.029 39.513 38.487 -0.005 0.000 1.548 93 N HN -0.212 nan 8.380 nan 0.000 0.473 94 L N 0.463 121.682 121.223 -0.007 0.000 2.010 94 L HA -0.249 4.094 4.340 0.006 0.000 0.219 94 L C 2.366 179.233 176.870 -0.006 0.000 1.077 94 L CA 2.099 56.935 54.840 -0.008 0.000 0.773 94 L CB -0.836 41.219 42.059 -0.007 0.000 0.892 94 L HN 0.901 nan 8.230 nan 0.000 0.436 95 Q N -0.890 118.908 119.800 -0.003 0.000 1.985 95 Q HA -0.273 4.070 4.340 0.006 0.000 0.207 95 Q C 1.850 177.850 176.000 -0.001 0.000 0.996 95 Q CA 2.429 58.232 55.803 0.000 0.000 0.851 95 Q CB -0.228 28.510 28.738 -0.000 0.000 0.921 95 Q HN 0.614 nan 8.270 nan 0.000 0.418 96 D N -0.219 120.180 120.400 -0.003 0.000 2.144 96 D HA -0.172 4.471 4.640 0.006 0.000 0.199 96 D C 1.934 178.229 176.300 -0.008 0.000 0.984 96 D CA 1.025 55.023 54.000 -0.003 0.000 0.834 96 D CB -0.228 40.571 40.800 -0.003 0.000 0.955 96 D HN 0.240 nan 8.370 nan 0.000 0.465 97 Q N 0.643 120.436 119.800 -0.011 0.000 2.096 97 Q HA -0.079 4.264 4.340 0.006 0.000 0.204 97 Q C 2.180 178.164 176.000 -0.027 0.000 0.982 97 Q CA 0.939 56.731 55.803 -0.018 0.000 0.850 97 Q CB -0.521 28.206 28.738 -0.018 0.000 0.901 97 Q HN 0.290 nan 8.270 nan 0.000 0.422 98 L N -0.215 120.995 121.223 -0.022 0.000 2.072 98 L HA -0.138 4.206 4.340 0.006 0.000 0.205 98 L C 1.764 178.616 176.870 -0.031 0.000 1.079 98 L CA 1.502 56.325 54.840 -0.030 0.000 0.752 98 L CB -0.271 41.784 42.059 -0.007 0.000 0.906 98 L HN 0.341 nan 8.230 nan 0.000 0.436 99 N N -1.604 117.090 118.700 -0.011 0.000 2.084 99 N HA -0.223 4.520 4.740 0.006 0.000 0.190 99 N C 1.922 177.423 175.510 -0.016 0.000 1.030 99 N CA 1.310 54.357 53.050 -0.005 0.000 0.849 99 N CB -0.192 38.298 38.487 0.006 0.000 1.012 99 N HN 0.155 nan 8.380 nan 0.000 0.423 100 S N 0.789 116.480 115.700 -0.016 0.000 2.365 100 S HA -0.081 4.392 4.470 0.006 0.000 0.225 100 S C 1.846 176.428 174.600 -0.031 0.000 1.039 100 S CA 0.904 59.095 58.200 -0.015 0.000 1.033 100 S CB -0.323 62.870 63.200 -0.011 0.000 0.887 100 S HN 0.232 nan 8.310 nan 0.000 0.447 101 L N 0.880 122.070 121.223 -0.055 0.000 1.994 101 L HA -0.151 4.193 4.340 0.006 0.000 0.208 101 L C 2.816 179.612 176.870 -0.122 0.000 1.071 101 L CA 1.728 56.509 54.840 -0.099 0.000 0.745 101 L CB -0.552 41.431 42.059 -0.128 0.000 0.892 101 L HN 0.447 nan 8.230 nan 0.000 0.431 102 Q N -0.930 118.804 119.800 -0.110 0.000 2.197 102 Q HA -0.262 4.082 4.340 0.006 0.000 0.207 102 Q C 2.313 178.267 176.000 -0.076 0.000 0.984 102 Q CA 2.121 57.858 55.803 -0.112 0.000 0.869 102 Q CB 0.003 28.686 28.738 -0.092 0.000 0.906 102 Q HN 0.572 nan 8.270 nan 0.000 0.426 103 S N -0.638 115.036 115.700 -0.044 0.000 2.371 103 S HA -0.022 4.451 4.470 0.006 0.000 0.221 103 S C 2.085 176.677 174.600 -0.013 0.000 1.036 103 S CA 0.749 58.940 58.200 -0.016 0.000 0.965 103 S CB -0.255 62.949 63.200 0.006 0.000 0.845 103 S HN 0.408 nan 8.310 nan 0.000 0.475 104 A N 2.212 125.026 122.820 -0.009 0.000 1.903 104 A HA -0.025 4.299 4.320 0.006 0.000 0.219 104 A C 2.378 179.981 177.584 0.031 0.000 1.191 104 A CA 1.855 53.910 52.037 0.030 0.000 0.638 104 A CB -1.178 17.850 19.000 0.047 0.000 0.823 104 A HN 0.605 nan 8.150 nan 0.000 0.451 105 L N -0.906 120.274 121.223 -0.072 0.000 2.012 105 L HA -0.189 4.155 4.340 0.006 0.000 0.210 105 L C 2.844 179.678 176.870 -0.059 0.000 1.073 105 L CA 1.918 56.698 54.840 -0.099 0.000 0.748 105 L CB -0.953 40.973 42.059 -0.221 0.000 0.891 105 L HN 0.403 nan 8.230 nan 0.000 0.431 106 T N -0.785 113.709 114.554 -0.100 0.000 2.746 106 T HA -0.164 4.189 4.350 0.006 0.000 0.267 106 T C 1.562 176.103 174.700 -0.265 0.000 1.039 106 T CA 1.713 63.693 62.100 -0.201 0.000 1.142 106 T CB -0.452 68.335 68.868 -0.135 0.000 0.866 106 T HN 0.443 nan 8.240 nan 0.000 0.444 107 N N 0.530 119.191 118.700 -0.065 0.000 2.244 107 N HA -0.044 4.699 4.740 0.006 0.000 0.183 107 N C 1.776 177.328 175.510 0.069 0.000 1.016 107 N CA 0.535 53.599 53.050 0.024 0.000 0.866 107 N CB -0.161 38.365 38.487 0.065 0.000 0.980 107 N HN 0.124 nan 8.380 nan 0.000 0.430 108 V N 0.771 120.750 119.914 0.108 0.000 2.427 108 V HA -0.129 3.994 4.120 0.006 0.000 0.248 108 V C 2.387 178.669 176.094 0.313 0.000 1.051 108 V CA 1.957 64.390 62.300 0.221 0.000 1.048 108 V CB -0.945 31.066 31.823 0.314 0.000 0.666 108 V HN 0.416 nan 8.190 nan 0.000 0.456 109 G N -1.196 107.701 108.800 0.160 0.000 2.402 109 G HA2 -0.231 3.733 3.960 0.006 0.000 0.216 109 G HA3 -0.231 3.733 3.960 0.006 0.000 0.216 109 G C 1.328 176.367 174.900 0.232 0.000 1.162 109 G CA 0.908 46.106 45.100 0.163 0.000 0.777 109 G HN 0.631 nan 8.290 nan 0.000 0.539 110 H N -0.446 118.725 119.070 0.167 0.000 2.357 110 H HA -0.005 4.555 4.556 0.006 0.000 0.301 110 H C 2.801 178.201 175.328 0.119 0.000 1.082 110 H CA 1.146 57.266 56.048 0.120 0.000 1.342 110 H CB 0.176 29.986 29.762 0.081 0.000 1.389 110 H HN 0.336 nan 8.280 nan 0.000 0.511 111 Q N -0.366 119.589 119.800 0.258 0.000 2.167 111 Q HA -0.178 4.166 4.340 0.006 0.000 0.202 111 Q C 1.547 177.639 176.000 0.153 0.000 0.970 111 Q CA 1.164 57.083 55.803 0.192 0.000 0.855 111 Q CB 0.021 28.850 28.738 0.153 0.000 0.911 111 Q HN 0.549 nan 8.270 nan 0.000 0.438 112 W N 0.665 122.111 121.300 0.244 0.000 2.409 112 W HA -0.129 4.536 4.660 0.008 0.000 0.299 112 W C 2.237 178.754 176.519 -0.002 0.000 1.203 112 W CA 0.786 58.216 57.345 0.142 0.000 1.298 112 W CB 0.191 29.739 29.460 0.148 0.000 1.127 112 W HN 0.184 nan 8.180 nan 0.000 0.528 113 Q N -0.101 119.861 119.800 0.271 0.000 2.050 113 Q HA -0.220 4.124 4.340 0.006 0.000 0.202 113 Q C 1.577 177.584 176.000 0.013 0.000 0.980 113 Q CA 1.728 57.614 55.803 0.139 0.000 0.840 113 Q CB -0.527 28.302 28.738 0.153 0.000 0.898 113 Q HN 0.195 nan 8.270 nan 0.000 0.424 114 D N 0.803 121.198 120.400 -0.010 0.000 2.137 114 D HA -0.194 4.450 4.640 0.006 0.000 0.189 114 D C 1.685 177.844 176.300 -0.235 0.000 0.998 114 D CA 1.070 55.014 54.000 -0.094 0.000 0.839 114 D CB -0.212 40.545 40.800 -0.071 0.000 0.962 114 D HN 0.077 nan 8.370 nan 0.000 0.446 115 I N 0.189 120.514 120.570 -0.407 0.000 2.335 115 I HA -0.263 3.910 4.170 0.006 0.000 0.251 115 I C 2.035 177.810 176.117 -0.570 0.000 1.129 115 I CA 1.245 62.133 61.300 -0.688 0.000 1.402 115 I CB -0.205 37.038 38.000 -1.262 0.000 1.069 115 I HN 0.038 nan 8.210 nan 0.000 0.424 116 A N -1.045 121.598 122.820 -0.295 0.000 1.877 116 A HA -0.217 4.107 4.320 0.006 0.000 0.216 116 A C 2.384 179.833 177.584 -0.224 0.000 1.186 116 A CA 2.407 54.332 52.037 -0.187 0.000 0.620 116 A CB -1.308 17.677 19.000 -0.026 0.000 0.822 116 A HN 0.401 nan 8.150 nan 0.000 0.443 117 T N -0.426 114.019 114.554 -0.181 0.000 2.720 117 T HA -0.156 4.197 4.350 0.006 0.000 0.268 117 T C 2.032 176.604 174.700 -0.214 0.000 1.037 117 T CA 1.969 63.978 62.100 -0.152 0.000 1.144 117 T CB -0.200 68.604 68.868 -0.107 0.000 0.864 117 T HN 0.482 nan 8.240 nan 0.000 0.444 118 K N 0.674 120.882 120.400 -0.319 0.000 2.001 118 K HA -0.141 4.183 4.320 0.006 0.000 0.214 118 K C 2.627 178.929 176.600 -0.497 0.000 1.050 118 K CA 1.963 58.026 56.287 -0.375 0.000 0.934 118 K CB -0.652 31.514 32.500 -0.557 0.000 0.718 118 K HN 0.536 nan 8.250 nan 0.000 0.443 119 T N -1.156 112.891 114.554 -0.844 0.000 2.803 119 T HA -0.221 4.132 4.350 0.006 0.000 0.269 119 T C 1.884 176.451 174.700 -0.223 0.000 1.052 119 T CA 1.376 63.028 62.100 -0.747 0.000 1.136 119 T CB -0.246 68.269 68.868 -0.588 0.000 0.864 119 T HN 0.255 nan 8.240 nan 0.000 0.467 120 Q N 0.486 120.172 119.800 -0.189 0.000 2.123 120 Q HA 0.183 4.527 4.340 0.006 0.000 0.199 120 Q C 2.631 178.604 176.000 -0.046 0.000 0.966 120 Q CA 1.199 56.950 55.803 -0.086 0.000 0.845 120 Q CB -0.301 28.390 28.738 -0.078 0.000 0.907 120 Q HN 0.758 nan 8.270 nan 0.000 0.439 121 A N 0.434 123.219 122.820 -0.057 0.000 2.206 121 A HA -0.008 4.315 4.320 0.006 0.000 0.211 121 A C 1.204 178.803 177.584 0.025 0.000 1.158 121 A CA 0.254 52.280 52.037 -0.018 0.000 0.761 121 A CB 0.063 19.046 19.000 -0.028 0.000 0.801 121 A HN 0.144 nan 8.150 nan 0.000 0.473 122 S N 0.367 116.104 115.700 0.061 0.000 2.485 122 S HA 0.464 4.938 4.470 0.006 0.000 0.312 122 S C 1.148 175.799 174.600 0.085 0.000 1.102 122 S CA 0.025 58.300 58.200 0.125 0.000 1.066 122 S CB 0.436 63.812 63.200 0.295 0.000 1.102 122 S HN 0.582 nan 8.310 nan 0.000 0.519 123 A N 4.734 127.587 122.820 0.055 0.000 2.066 123 A HA -0.056 4.268 4.320 0.006 0.000 0.218 123 A C 2.194 179.800 177.584 0.036 0.000 1.157 123 A CA 0.901 52.960 52.037 0.037 0.000 0.670 123 A CB -0.267 18.748 19.000 0.026 0.000 0.804 123 A HN 0.929 nan 8.150 nan 0.000 0.453 124 Q N -0.544 119.281 119.800 0.041 0.000 2.482 124 Q HA -0.011 4.333 4.340 0.006 0.000 0.209 124 Q C -0.395 175.625 176.000 0.034 0.000 0.961 124 Q CA 0.882 56.703 55.803 0.029 0.000 0.945 124 Q CB -0.451 28.300 28.738 0.023 0.000 1.012 124 Q HN 0.694 nan 8.270 nan 0.000 0.515 125 E N -0.286 119.950 120.200 0.059 0.000 2.476 125 E HA -0.267 4.087 4.350 0.006 0.000 0.251 125 E C 0.708 177.348 176.600 0.067 0.000 1.130 125 E CA 0.239 56.684 56.400 0.074 0.000 0.736 125 E CB -1.085 28.644 29.700 0.049 0.000 1.298 125 E HN 0.588 nan 8.360 nan 0.000 0.400 126 A N -0.717 122.141 122.820 0.063 0.000 1.978 126 A HA -0.169 4.155 4.320 0.006 0.000 0.220 126 A C 1.456 178.926 177.584 -0.191 0.000 1.170 126 A CA 1.545 53.539 52.037 -0.072 0.000 0.636 126 A CB -0.474 18.454 19.000 -0.120 0.000 0.810 126 A HN 0.539 nan 8.150 nan 0.000 0.448 127 W N -0.734 120.535 121.300 -0.052 0.000 3.003 127 W HA 0.343 5.005 4.660 0.005 0.000 0.257 127 W C 2.411 178.886 176.519 -0.073 0.000 1.308 127 W CA 0.254 57.557 57.345 -0.068 0.000 1.529 127 W CB -0.107 29.317 29.460 -0.059 0.000 1.115 127 W HN 0.377 nan 8.180 nan 0.000 0.659 128 A N 1.585 124.474 122.820 0.114 0.000 1.927 128 A HA -0.230 4.094 4.320 0.006 0.000 0.220 128 A C -0.164 177.420 177.584 0.000 0.000 1.185 128 A CA 1.894 53.966 52.037 0.059 0.000 0.639 128 A CB -1.893 17.127 19.000 0.032 0.000 0.820 128 A HN 0.123 nan 8.150 nan 0.000 0.451 129 P HA -0.047 nan 4.420 nan 0.000 0.225 129 P C 0.903 178.069 177.300 -0.223 0.000 1.148 129 P CA 1.583 64.591 63.100 -0.153 0.000 0.779 129 P CB -0.111 31.455 31.700 -0.223 0.000 0.780 130 V N -4.896 114.921 119.914 -0.162 0.000 3.253 130 V HA 0.210 4.333 4.120 0.006 0.000 0.320 130 V C 1.960 178.099 176.094 0.074 0.000 1.442 130 V CA -0.121 62.130 62.300 -0.082 0.000 1.097 130 V CB -0.104 31.655 31.823 -0.107 0.000 1.008 130 V HN -0.067 nan 8.190 nan 0.000 0.463 131 Q N 1.571 121.419 119.800 0.080 0.000 2.077 131 Q HA -0.206 4.138 4.340 0.006 0.000 0.206 131 Q C 2.179 178.234 176.000 0.092 0.000 0.989 131 Q CA 2.613 58.477 55.803 0.101 0.000 0.853 131 Q CB -0.225 28.561 28.738 0.080 0.000 0.907 131 Q HN 0.696 nan 8.270 nan 0.000 0.418 132 S N 0.354 116.098 115.700 0.073 0.000 2.359 132 S HA -0.201 4.272 4.470 0.006 0.000 0.223 132 S C 1.961 176.616 174.600 0.091 0.000 1.039 132 S CA 1.406 59.648 58.200 0.070 0.000 1.042 132 S CB -0.449 62.787 63.200 0.059 0.000 0.915 132 S HN 0.598 nan 8.310 nan 0.000 0.439 133 A N 1.307 124.193 122.820 0.111 0.000 1.883 133 A HA -0.091 4.232 4.320 0.006 0.000 0.217 133 A C 2.160 179.861 177.584 0.195 0.000 1.186 133 A CA 1.442 53.563 52.037 0.140 0.000 0.624 133 A CB -0.896 18.193 19.000 0.148 0.000 0.822 133 A HN 0.472 nan 8.150 nan 0.000 0.444 134 L N -1.153 120.205 121.223 0.226 0.000 2.042 134 L HA -0.284 4.059 4.340 0.006 0.000 0.210 134 L C 2.958 179.993 176.870 0.276 0.000 1.076 134 L CA 2.071 57.114 54.840 0.338 0.000 0.749 134 L CB -0.503 41.726 42.059 0.283 0.000 0.893 134 L HN 0.628 nan 8.230 nan 0.000 0.432 135 Q N 0.382 120.267 119.800 0.141 0.000 2.050 135 Q HA -0.266 4.077 4.340 0.006 0.000 0.202 135 Q C 2.062 178.072 176.000 0.016 0.000 0.980 135 Q CA 2.166 57.997 55.803 0.047 0.000 0.840 135 Q CB -0.073 28.685 28.738 0.033 0.000 0.898 135 Q HN 0.583 nan 8.270 nan 0.000 0.424 136 E N -0.373 119.860 120.200 0.055 0.000 2.077 136 E HA -0.230 4.124 4.350 0.006 0.000 0.193 136 E C 1.877 178.498 176.600 0.035 0.000 0.989 136 E CA 1.221 57.643 56.400 0.036 0.000 0.800 136 E CB -0.440 29.288 29.700 0.047 0.000 0.746 136 E HN 0.395 nan 8.360 nan 0.000 0.452 137 A N 1.642 124.532 122.820 0.117 0.000 1.940 137 A HA -0.080 4.244 4.320 0.006 0.000 0.219 137 A C 2.499 180.084 177.584 0.003 0.000 1.176 137 A CA 2.035 54.182 52.037 0.184 0.000 0.631 137 A CB -0.831 18.432 19.000 0.439 0.000 0.814 137 A HN 0.488 nan 8.150 nan 0.000 0.446 138 A N -0.566 122.087 122.820 -0.279 0.000 1.969 138 A HA -0.131 4.193 4.320 0.006 0.000 0.218 138 A C 1.924 179.264 177.584 -0.407 0.000 1.169 138 A CA 1.655 53.221 52.037 -0.785 0.000 0.635 138 A CB -0.413 18.058 19.000 -0.882 0.000 0.810 138 A HN 0.627 nan 8.150 nan 0.000 0.445 139 E N -0.264 119.813 120.200 -0.205 0.000 2.072 139 E HA -0.125 4.229 4.350 0.006 0.000 0.191 139 E C 1.995 178.538 176.600 -0.095 0.000 0.985 139 E CA 1.028 57.352 56.400 -0.126 0.000 0.801 139 E CB -0.050 29.607 29.700 -0.071 0.000 0.750 139 E HN 0.473 nan 8.360 nan 0.000 0.452 140 K N -0.057 120.300 120.400 -0.071 0.000 2.147 140 K HA -0.095 4.229 4.320 0.006 0.000 0.205 140 K C 2.118 178.678 176.600 -0.066 0.000 1.049 140 K CA 1.395 57.654 56.287 -0.046 0.000 0.936 140 K CB -0.086 32.404 32.500 -0.017 0.000 0.722 140 K HN 0.132 nan 8.250 nan 0.000 0.446 141 T N 1.237 115.733 114.554 -0.098 0.000 2.857 141 T HA -0.089 4.264 4.350 0.006 0.000 0.266 141 T C 1.803 176.470 174.700 -0.054 0.000 1.048 141 T CA 0.846 62.889 62.100 -0.094 0.000 1.139 141 T CB 0.052 68.858 68.868 -0.103 0.000 0.874 141 T HN 0.186 nan 8.240 nan 0.000 0.455 142 K N 0.904 121.244 120.400 -0.101 0.000 2.032 142 K HA -0.176 4.148 4.320 0.006 0.000 0.209 142 K C 2.357 178.954 176.600 -0.004 0.000 1.048 142 K CA 1.547 57.800 56.287 -0.055 0.000 0.927 142 K CB -0.140 32.307 32.500 -0.089 0.000 0.712 142 K HN 0.167 nan 8.250 nan 0.000 0.441 143 E N 0.460 120.652 120.200 -0.014 0.000 2.051 143 E HA -0.131 4.223 4.350 0.006 0.000 0.192 143 E C 1.675 178.298 176.600 0.039 0.000 0.991 143 E CA 1.611 58.014 56.400 0.006 0.000 0.799 143 E CB -0.287 29.410 29.700 -0.006 0.000 0.748 143 E HN 0.357 nan 8.360 nan 0.000 0.449 144 A N 0.742 123.588 122.820 0.042 0.000 1.883 144 A HA -0.159 4.164 4.320 0.006 0.000 0.217 144 A C 2.447 180.190 177.584 0.266 0.000 1.186 144 A CA 2.513 54.613 52.037 0.105 0.000 0.624 144 A CB -1.145 17.819 19.000 -0.060 0.000 0.822 144 A HN 0.378 nan 8.150 nan 0.000 0.444 145 A N -0.546 122.451 122.820 0.295 0.000 1.969 145 A HA 0.225 4.548 4.320 0.006 0.000 0.218 145 A C 2.455 180.081 177.584 0.070 0.000 1.169 145 A CA 1.940 54.105 52.037 0.215 0.000 0.635 145 A CB -0.854 18.250 19.000 0.173 0.000 0.810 145 A HN 1.044 nan 8.150 nan 0.000 0.445 146 A N 0.105 122.956 122.820 0.051 0.000 1.897 146 A HA -0.165 4.159 4.320 0.006 0.000 0.215 146 A C 1.919 179.516 177.584 0.021 0.000 1.181 146 A CA 1.514 53.562 52.037 0.018 0.000 0.620 146 A CB -0.765 18.242 19.000 0.013 0.000 0.821 146 A HN 0.692 nan 8.150 nan 0.000 0.443 147 N N -0.471 118.254 118.700 0.041 0.000 2.069 147 N HA -0.172 4.571 4.740 0.006 0.000 0.191 147 N C 1.784 177.314 175.510 0.033 0.000 1.031 147 N CA 1.347 54.420 53.050 0.038 0.000 0.852 147 N CB -0.231 38.288 38.487 0.053 0.000 1.018 147 N HN 0.455 nan 8.380 nan 0.000 0.423 148 L N 1.626 122.878 121.223 0.048 0.000 2.012 148 L HA -0.283 4.061 4.340 0.006 0.000 0.210 148 L C 2.652 179.509 176.870 -0.022 0.000 1.073 148 L CA 1.606 56.453 54.840 0.010 0.000 0.748 148 L CB -0.377 41.664 42.059 -0.030 0.000 0.891 148 L HN 0.249 nan 8.230 nan 0.000 0.431 149 Q N -0.604 119.180 119.800 -0.026 0.000 2.061 149 Q HA -0.267 4.077 4.340 0.006 0.000 0.204 149 Q C 1.955 177.944 176.000 -0.019 0.000 0.984 149 Q CA 2.073 57.856 55.803 -0.034 0.000 0.846 149 Q CB -0.109 28.607 28.738 -0.037 0.000 0.902 149 Q HN 0.533 nan 8.270 nan 0.000 0.421 150 N N 0.054 118.749 118.700 -0.008 0.000 2.137 150 N HA -0.145 4.598 4.740 0.006 0.000 0.190 150 N C 1.815 177.322 175.510 -0.004 0.000 1.017 150 N CA 1.686 54.734 53.050 -0.003 0.000 0.859 150 N CB -0.383 38.106 38.487 0.003 0.000 1.002 150 N HN 0.219 nan 8.380 nan 0.000 0.428 151 S N 0.866 116.564 115.700 -0.004 0.000 2.345 151 S HA 0.006 4.480 4.470 0.006 0.000 0.220 151 S C 2.063 176.656 174.600 -0.011 0.000 1.031 151 S CA 0.637 58.834 58.200 -0.005 0.000 0.996 151 S CB -0.267 62.932 63.200 -0.002 0.000 0.882 151 S HN 0.253 nan 8.310 nan 0.000 0.445 152 I N 1.501 122.058 120.570 -0.021 0.000 2.530 152 I HA -0.200 3.973 4.170 0.006 0.000 0.257 152 I C 2.675 178.783 176.117 -0.016 0.000 1.179 152 I CA 1.065 62.350 61.300 -0.025 0.000 1.440 152 I CB -0.207 37.768 38.000 -0.042 0.000 1.087 152 I HN 0.334 nan 8.210 nan 0.000 0.440 153 Q N -0.626 119.167 119.800 -0.011 0.000 2.134 153 Q HA -0.084 4.259 4.340 0.006 0.000 0.195 153 Q C 2.366 178.365 176.000 -0.002 0.000 0.958 153 Q CA 1.070 56.871 55.803 -0.004 0.000 0.840 153 Q CB 0.168 28.904 28.738 -0.003 0.000 0.918 153 Q HN 0.309 nan 8.270 nan 0.000 0.467 154 S N -0.262 115.436 115.700 -0.003 0.000 2.453 154 S HA 0.010 4.483 4.470 0.006 0.000 0.231 154 S C 1.446 176.045 174.600 -0.002 0.000 1.005 154 S CA 0.762 58.961 58.200 -0.001 0.000 0.949 154 S CB 0.067 63.267 63.200 -0.000 0.000 0.774 154 S HN 0.414 nan 8.310 nan 0.000 0.510 155 A N 0.018 122.836 122.820 -0.004 0.000 2.307 155 A HA 0.350 4.673 4.320 0.006 0.000 0.218 155 A C 1.100 178.682 177.584 -0.004 0.000 1.228 155 A CA 0.140 52.174 52.037 -0.004 0.000 0.857 155 A CB 0.170 19.166 19.000 -0.006 0.000 0.897 155 A HN 0.344 nan 8.150 nan 0.000 0.495 156 V N -0.064 119.848 119.914 -0.003 0.000 3.346 156 V HA 0.026 4.150 4.120 0.006 0.000 0.309 156 V C 1.369 177.463 176.094 0.001 0.000 1.457 156 V CA 0.691 62.990 62.300 -0.002 0.000 1.069 156 V CB -0.139 31.683 31.823 -0.002 0.000 0.944 156 V HN 0.828 nan 8.190 nan 0.000 0.449 157 Q N -0.219 119.582 119.800 0.001 0.000 2.185 157 Q HA 0.449 4.793 4.340 0.006 0.000 0.234 157 Q C 0.417 176.418 176.000 0.001 0.000 0.819 157 Q CA -0.075 55.730 55.803 0.002 0.000 0.961 157 Q CB 1.258 29.997 28.738 0.003 0.000 1.140 157 Q HN 0.311 nan 8.270 nan 0.000 0.492 158 K N 0.000 120.400 120.400 0.000 0.000 2.780 158 K HA 0.000 4.324 4.320 0.006 0.000 0.191 158 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 158 K CB 0.000 32.500 32.500 0.000 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543