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 1shr_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKTA VNALWGKVNV DAVGGEALGR LLVVYPWTQR FFESFGDLSS DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLARNFGK EFTPQMQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 H N 6.097 125.151 119.070 -0.026 0.000 2.489 2 H HA 0.761 5.317 4.556 0.001 0.000 0.322 2 H C -1.668 173.636 175.328 -0.040 0.000 1.091 2 H CA -0.389 55.641 56.048 -0.031 0.000 1.291 2 H CB 1.601 31.350 29.762 -0.021 0.000 1.436 2 H HN 0.603 nan 8.280 nan 0.000 0.480 3 L N 4.537 125.402 121.223 -0.597 0.000 2.386 3 L HA 0.193 4.534 4.340 0.001 0.000 0.271 3 L C 0.621 177.144 176.870 -0.578 0.000 0.993 3 L CA -1.037 53.562 54.840 -0.400 0.000 0.819 3 L CB 2.273 44.186 42.059 -0.244 0.000 1.294 3 L HN 0.733 nan 8.230 nan 0.000 0.414 4 T N -0.975 113.416 114.554 -0.270 0.000 2.900 4 T HA 0.139 4.490 4.350 0.001 0.000 0.307 4 T C -1.892 172.725 174.700 -0.139 0.000 1.065 4 T CA -1.178 60.839 62.100 -0.139 0.000 1.105 4 T CB 0.922 69.795 68.868 0.007 0.000 0.979 4 T HN 0.346 nan 8.240 nan 0.000 0.544 5 P HA -0.129 nan 4.420 nan 0.000 0.217 5 P C 1.237 178.497 177.300 -0.066 0.000 1.151 5 P CA 1.181 64.234 63.100 -0.079 0.000 0.849 5 P CB 0.047 31.719 31.700 -0.048 0.000 0.787 6 E N -0.466 119.702 120.200 -0.052 0.000 2.072 6 E HA -0.159 4.192 4.350 0.001 0.000 0.191 6 E C 1.925 178.490 176.600 -0.059 0.000 0.985 6 E CA 1.134 57.508 56.400 -0.044 0.000 0.801 6 E CB -0.752 28.930 29.700 -0.030 0.000 0.750 6 E HN 0.429 nan 8.360 nan 0.000 0.452 7 E N 0.527 120.682 120.200 -0.075 0.000 2.072 7 E HA -0.169 4.182 4.350 0.001 0.000 0.191 7 E C 1.990 178.516 176.600 -0.124 0.000 0.985 7 E CA 0.952 57.294 56.400 -0.097 0.000 0.801 7 E CB -0.063 29.575 29.700 -0.104 0.000 0.750 7 E HN 0.079 nan 8.360 nan 0.000 0.452 8 K N 0.519 120.840 120.400 -0.132 0.000 2.063 8 K HA -0.141 4.180 4.320 0.001 0.000 0.208 8 K C 2.134 178.676 176.600 -0.096 0.000 1.048 8 K CA 1.727 57.932 56.287 -0.136 0.000 0.928 8 K CB -0.014 32.405 32.500 -0.135 0.000 0.713 8 K HN -0.009 nan 8.250 nan 0.000 0.442 9 T N 0.433 114.945 114.554 -0.070 0.000 2.746 9 T HA -0.112 4.238 4.350 0.001 0.000 0.267 9 T C 1.811 176.493 174.700 -0.029 0.000 1.039 9 T CA 1.284 63.359 62.100 -0.042 0.000 1.142 9 T CB -0.306 68.542 68.868 -0.033 0.000 0.866 9 T HN 0.412 nan 8.240 nan 0.000 0.444 10 A N 0.934 123.730 122.820 -0.039 0.000 1.877 10 A HA -0.044 4.277 4.320 0.001 0.000 0.216 10 A C 2.590 180.176 177.584 0.004 0.000 1.186 10 A CA 1.360 53.384 52.037 -0.023 0.000 0.620 10 A CB -1.056 17.922 19.000 -0.038 0.000 0.822 10 A HN 0.337 nan 8.150 nan 0.000 0.443 11 V N 1.122 121.001 119.914 -0.058 0.000 2.261 11 V HA -0.267 3.854 4.120 0.001 0.000 0.246 11 V C 2.252 178.384 176.094 0.063 0.000 1.047 11 V CA 2.202 64.438 62.300 -0.106 0.000 1.015 11 V CB -0.913 30.669 31.823 -0.401 0.000 0.642 11 V HN 0.567 nan 8.190 nan 0.000 0.446 12 N N 0.254 118.964 118.700 0.016 0.000 2.309 12 N HA -0.070 4.671 4.740 0.001 0.000 0.182 12 N C 1.822 177.410 175.510 0.131 0.000 1.018 12 N CA 1.437 54.541 53.050 0.089 0.000 0.876 12 N CB -0.337 38.163 38.487 0.021 0.000 0.972 12 N HN 0.506 nan 8.380 nan 0.000 0.434 13 A N 0.904 123.771 122.820 0.078 0.000 1.898 13 A HA -0.067 4.254 4.320 0.001 0.000 0.216 13 A C 2.261 179.882 177.584 0.061 0.000 1.181 13 A CA 0.855 52.928 52.037 0.060 0.000 0.620 13 A CB -0.592 18.424 19.000 0.027 0.000 0.819 13 A HN 0.203 nan 8.150 nan 0.000 0.442 14 L N -1.420 119.840 121.223 0.062 0.000 2.044 14 L HA -0.071 4.270 4.340 0.001 0.000 0.205 14 L C 2.294 179.189 176.870 0.041 0.000 1.075 14 L CA 1.585 56.372 54.840 -0.088 0.000 0.747 14 L CB -0.505 41.480 42.059 -0.124 0.000 0.903 14 L HN 0.681 nan 8.230 nan 0.000 0.435 15 W N 0.279 121.619 121.300 0.068 0.000 2.364 15 W HA -0.145 4.516 4.660 0.000 0.000 0.281 15 W C 1.841 178.418 176.519 0.097 0.000 1.219 15 W CA 1.273 58.690 57.345 0.120 0.000 1.220 15 W CB -0.271 29.285 29.460 0.159 0.000 1.127 15 W HN 0.388 nan 8.180 nan 0.000 0.556 16 G N 0.347 109.262 108.800 0.190 0.000 2.559 16 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 16 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 16 G C 1.441 176.368 174.900 0.045 0.000 1.126 16 G CA 0.460 45.622 45.100 0.103 0.000 0.778 16 G HN 0.248 nan 8.290 nan 0.000 0.543 17 K N -0.198 120.242 120.400 0.066 0.000 2.353 17 K HA 0.221 4.541 4.320 0.001 0.000 0.195 17 K C 0.163 176.832 176.600 0.115 0.000 1.031 17 K CA -0.295 56.066 56.287 0.122 0.000 1.079 17 K CB 1.146 33.803 32.500 0.260 0.000 0.857 17 K HN 0.091 nan 8.250 nan 0.000 0.535 18 V N 3.300 123.208 119.914 -0.010 0.000 2.529 18 V HA -0.046 4.075 4.120 0.001 0.000 0.292 18 V C 0.384 176.352 176.094 -0.210 0.000 1.028 18 V CA -0.375 61.831 62.300 -0.156 0.000 1.074 18 V CB 0.529 32.005 31.823 -0.579 0.000 0.958 18 V HN 0.284 nan 8.190 nan 0.000 0.481 19 N N 4.724 123.313 118.700 -0.186 0.000 2.482 19 N HA 0.055 4.795 4.740 0.001 0.000 0.242 19 N C 1.003 176.412 175.510 -0.168 0.000 1.100 19 N CA -0.079 52.879 53.050 -0.154 0.000 0.946 19 N CB 1.608 40.010 38.487 -0.142 0.000 1.227 19 N HN 0.575 nan 8.380 nan 0.000 0.508 20 V N 0.952 120.772 119.914 -0.157 0.000 2.469 20 V HA -0.175 3.946 4.120 0.001 0.000 0.251 20 V C 1.506 177.552 176.094 -0.080 0.000 1.064 20 V CA 1.486 63.710 62.300 -0.127 0.000 1.066 20 V CB -0.279 31.502 31.823 -0.071 0.000 0.667 20 V HN 0.413 nan 8.190 nan 0.000 0.461 21 D N 1.199 121.557 120.400 -0.070 0.000 2.117 21 D HA -0.085 4.556 4.640 0.001 0.000 0.197 21 D C 2.236 178.497 176.300 -0.064 0.000 0.987 21 D CA 2.015 55.983 54.000 -0.053 0.000 0.829 21 D CB -0.021 40.750 40.800 -0.047 0.000 0.961 21 D HN 0.630 nan 8.370 nan 0.000 0.460 22 A N 0.537 123.303 122.820 -0.089 0.000 1.861 22 A HA -0.021 4.300 4.320 0.001 0.000 0.212 22 A C 2.521 180.040 177.584 -0.109 0.000 1.199 22 A CA 0.558 52.536 52.037 -0.099 0.000 0.613 22 A CB -0.620 18.309 19.000 -0.119 0.000 0.846 22 A HN 0.087 nan 8.150 nan 0.000 0.446 23 V N 0.325 120.157 119.914 -0.137 0.000 2.343 23 V HA -0.174 3.947 4.120 0.001 0.000 0.247 23 V C 2.787 178.821 176.094 -0.100 0.000 1.051 23 V CA 1.959 64.171 62.300 -0.146 0.000 1.036 23 V CB -1.422 30.282 31.823 -0.199 0.000 0.654 23 V HN 0.602 nan 8.190 nan 0.000 0.451 24 G N 0.117 108.874 108.800 -0.072 0.000 2.421 24 G HA2 -0.154 3.807 3.960 0.001 0.000 0.216 24 G HA3 -0.154 3.807 3.960 0.001 0.000 0.216 24 G C 1.642 176.533 174.900 -0.015 0.000 1.171 24 G CA 0.917 46.004 45.100 -0.022 0.000 0.775 24 G HN 0.577 nan 8.290 nan 0.000 0.543 25 G N 0.234 109.019 108.800 -0.026 0.000 2.422 25 G HA2 -0.158 3.802 3.960 0.001 0.000 0.218 25 G HA3 -0.158 3.802 3.960 0.001 0.000 0.218 25 G C 1.553 176.431 174.900 -0.036 0.000 1.146 25 G CA 1.178 46.266 45.100 -0.020 0.000 0.769 25 G HN 0.541 nan 8.290 nan 0.000 0.547 26 E N 0.398 120.563 120.200 -0.057 0.000 2.106 26 E HA 0.006 4.356 4.350 0.001 0.000 0.192 26 E C 2.739 179.301 176.600 -0.063 0.000 0.984 26 E CA 0.885 57.243 56.400 -0.069 0.000 0.806 26 E CB -0.193 29.452 29.700 -0.092 0.000 0.750 26 E HN 0.333 nan 8.360 nan 0.000 0.458 27 A N 1.111 123.897 122.820 -0.057 0.000 1.873 27 A HA -0.151 4.170 4.320 0.001 0.000 0.215 27 A C 2.127 179.702 177.584 -0.016 0.000 1.186 27 A CA 1.238 53.250 52.037 -0.041 0.000 0.616 27 A CB -0.677 18.297 19.000 -0.043 0.000 0.823 27 A HN 0.376 nan 8.150 nan 0.000 0.442 28 L N 0.159 121.379 121.223 -0.006 0.000 2.093 28 L HA 0.016 4.357 4.340 0.001 0.000 0.208 28 L C 2.370 179.198 176.870 -0.069 0.000 1.085 28 L CA 2.213 57.041 54.840 -0.020 0.000 0.755 28 L CB -1.056 41.003 42.059 -0.000 0.000 0.904 28 L HN 0.307 nan 8.230 nan 0.000 0.435 29 G N -0.827 107.939 108.800 -0.058 0.000 2.421 29 G HA2 -0.258 3.702 3.960 0.001 0.000 0.216 29 G HA3 -0.258 3.702 3.960 0.001 0.000 0.216 29 G C 1.770 176.624 174.900 -0.077 0.000 1.171 29 G CA 0.721 45.781 45.100 -0.067 0.000 0.775 29 G HN 0.378 nan 8.290 nan 0.000 0.543 30 R N -0.600 119.856 120.500 -0.073 0.000 2.096 30 R HA 0.027 4.368 4.340 0.001 0.000 0.235 30 R C 2.474 178.713 176.300 -0.101 0.000 1.127 30 R CA 0.940 56.985 56.100 -0.092 0.000 0.968 30 R CB -0.456 29.794 30.300 -0.084 0.000 0.861 30 R HN 0.376 nan 8.270 nan 0.000 0.440 31 L N 0.810 122.009 121.223 -0.040 0.000 1.989 31 L HA -0.188 4.153 4.340 0.001 0.000 0.211 31 L C 1.771 178.611 176.870 -0.051 0.000 1.071 31 L CA 1.767 56.626 54.840 0.031 0.000 0.749 31 L CB -0.384 41.713 42.059 0.064 0.000 0.890 31 L HN 0.056 nan 8.230 nan 0.000 0.431 32 L N -1.297 119.874 121.223 -0.086 0.000 2.141 32 L HA -0.119 4.222 4.340 0.001 0.000 0.209 32 L C 2.367 179.164 176.870 -0.122 0.000 1.094 32 L CA 1.181 55.962 54.840 -0.098 0.000 0.763 32 L CB -0.954 41.046 42.059 -0.099 0.000 0.908 32 L HN 0.132 nan 8.230 nan 0.000 0.437 33 V N -1.957 117.876 119.914 -0.135 0.000 2.446 33 V HA -0.108 4.013 4.120 0.001 0.000 0.244 33 V C 2.272 178.235 176.094 -0.219 0.000 1.039 33 V CA 0.894 63.110 62.300 -0.140 0.000 1.045 33 V CB 0.065 31.819 31.823 -0.115 0.000 0.681 33 V HN 0.175 nan 8.190 nan 0.000 0.459 34 V N -1.323 118.388 119.914 -0.339 0.000 2.453 34 V HA -0.104 4.016 4.120 0.001 0.000 0.247 34 V C 0.755 176.355 176.094 -0.823 0.000 1.048 34 V CA 1.314 63.257 62.300 -0.596 0.000 1.049 34 V CB -0.531 30.806 31.823 -0.810 0.000 0.672 34 V HN 0.606 nan 8.190 nan 0.000 0.457 35 Y N -0.896 119.180 120.300 -0.372 0.000 2.747 35 Y HA 0.398 4.947 4.550 -0.002 0.000 0.362 35 Y C -1.736 173.633 175.900 -0.885 0.000 1.026 35 Y CA -3.255 54.314 58.100 -0.885 0.000 1.135 35 Y CB 0.268 38.102 38.460 -1.044 0.000 1.175 35 Y HN 0.161 nan 8.280 nan 0.000 0.643 36 P HA -0.266 nan 4.420 nan 0.000 0.220 36 P C 1.375 178.668 177.300 -0.012 0.000 1.155 36 P CA 2.428 65.469 63.100 -0.100 0.000 0.880 36 P CB -0.059 31.670 31.700 0.048 0.000 0.790 37 W N -0.233 121.144 121.300 0.129 0.000 2.421 37 W HA -0.111 4.550 4.660 0.003 0.000 0.270 37 W C 1.623 178.245 176.519 0.172 0.000 1.233 37 W CA 1.563 58.972 57.345 0.107 0.000 1.226 37 W CB -2.531 26.984 29.460 0.092 0.000 1.121 37 W HN -0.045 nan 8.180 nan 0.000 0.579 38 T N -1.531 112.927 114.554 -0.160 0.000 2.977 38 T HA -0.199 4.151 4.350 0.001 0.000 0.271 38 T C 1.526 176.452 174.700 0.378 0.000 1.105 38 T CA 1.583 63.821 62.100 0.229 0.000 1.116 38 T CB -0.577 68.328 68.868 0.061 0.000 0.878 38 T HN 0.479 nan 8.240 nan 0.000 0.509 39 Q N 0.559 120.473 119.800 0.189 0.000 2.226 39 Q HA -0.053 4.288 4.340 0.001 0.000 0.204 39 Q C 2.480 178.565 176.000 0.141 0.000 0.975 39 Q CA 1.149 57.063 55.803 0.185 0.000 0.866 39 Q CB -0.267 28.523 28.738 0.087 0.000 0.915 39 Q HN 0.582 nan 8.270 nan 0.000 0.440 40 R N 0.210 120.735 120.500 0.043 0.000 2.105 40 R HA -0.166 4.175 4.340 0.001 0.000 0.239 40 R C 1.500 177.647 176.300 -0.255 0.000 1.135 40 R CA 1.389 57.405 56.100 -0.141 0.000 0.967 40 R CB -0.123 30.009 30.300 -0.279 0.000 0.861 40 R HN 0.198 nan 8.270 nan 0.000 0.442 41 F N -0.855 119.016 119.950 -0.133 0.000 2.451 41 F HA -0.035 4.492 4.527 0.001 0.000 0.299 41 F C 0.808 176.160 175.800 -0.747 0.000 1.101 41 F CA 0.738 58.481 58.000 -0.429 0.000 1.436 41 F CB 0.145 38.796 39.000 -0.583 0.000 1.074 41 F HN -0.035 nan 8.300 nan 0.000 0.553 42 F N -0.454 119.413 119.950 -0.139 0.000 2.772 42 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 42 F C 1.441 177.110 175.800 -0.219 0.000 1.136 42 F CA -0.623 57.106 58.000 -0.452 0.000 1.322 42 F CB -0.717 37.864 39.000 -0.698 0.000 0.967 42 F HN -0.059 nan 8.300 nan 0.000 0.513 43 E N 0.342 120.542 120.200 0.000 0.000 2.130 43 E HA -0.227 4.124 4.350 0.001 0.000 0.196 43 E C 2.225 178.895 176.600 0.116 0.000 0.998 43 E CA 1.806 58.236 56.400 0.050 0.000 0.806 43 E CB -0.107 29.596 29.700 0.005 0.000 0.738 43 E HN 0.415 nan 8.360 nan 0.000 0.459 44 S N 0.175 115.958 115.700 0.139 0.000 2.507 44 S HA -0.089 4.381 4.470 0.001 0.000 0.235 44 S C 1.489 176.316 174.600 0.378 0.000 0.988 44 S CA 0.390 58.719 58.200 0.216 0.000 0.944 44 S CB -0.250 63.071 63.200 0.200 0.000 0.762 44 S HN 0.095 nan 8.310 nan 0.000 0.526 45 F N 2.692 122.698 119.950 0.094 0.000 2.661 45 F HA 0.370 4.898 4.527 0.002 0.000 0.298 45 F C 1.981 177.812 175.800 0.053 0.000 1.137 45 F CA -0.273 57.777 58.000 0.083 0.000 1.454 45 F CB -0.761 38.304 39.000 0.109 0.000 1.103 45 F HN 0.528 nan 8.300 nan 0.000 0.577 46 G N -0.351 108.586 108.800 0.229 0.000 2.516 46 G HA2 -0.223 3.738 3.960 0.001 0.000 0.220 46 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 46 G C -0.792 174.172 174.900 0.107 0.000 1.165 46 G CA -0.346 44.831 45.100 0.128 0.000 1.013 46 G HN 0.089 nan 8.290 nan 0.000 0.590 47 D N 1.510 121.955 120.400 0.075 0.000 2.358 47 D HA 0.442 5.083 4.640 0.001 0.000 0.258 47 D C 1.051 177.386 176.300 0.059 0.000 1.223 47 D CA 0.233 54.266 54.000 0.056 0.000 0.886 47 D CB 0.238 41.060 40.800 0.036 0.000 1.120 47 D HN 0.449 nan 8.370 nan 0.000 0.482 48 L N 2.927 124.182 121.223 0.053 0.000 3.431 48 L HA 0.044 4.385 4.340 0.001 0.000 0.316 48 L C 1.845 178.731 176.870 0.027 0.000 1.305 48 L CA -0.198 54.668 54.840 0.043 0.000 0.995 48 L CB 0.330 42.423 42.059 0.057 0.000 1.411 48 L HN 0.273 nan 8.230 nan 0.000 0.610 49 S N -0.901 114.813 115.700 0.024 0.000 2.447 49 S HA -0.015 4.456 4.470 0.001 0.000 0.233 49 S C 0.917 175.521 174.600 0.008 0.000 1.006 49 S CA 0.581 58.791 58.200 0.017 0.000 0.957 49 S CB -0.129 63.080 63.200 0.016 0.000 0.773 49 S HN 0.484 nan 8.310 nan 0.000 0.507 50 S N -0.516 115.185 115.700 0.003 0.000 2.607 50 S HA 0.613 5.084 4.470 0.001 0.000 0.273 50 S C -2.864 171.728 174.600 -0.013 0.000 1.148 50 S CA -1.416 56.781 58.200 -0.006 0.000 0.833 50 S CB 1.346 64.543 63.200 -0.005 0.000 1.130 50 S HN -0.091 nan 8.310 nan 0.000 0.470 51 P HA -0.101 nan 4.420 nan 0.000 0.215 51 P C 0.532 177.816 177.300 -0.027 0.000 1.157 51 P CA 1.518 64.599 63.100 -0.032 0.000 0.874 51 P CB -0.075 31.604 31.700 -0.036 0.000 0.790 52 D N -1.009 119.378 120.400 -0.021 0.000 2.117 52 D HA -0.117 4.523 4.640 0.001 0.000 0.197 52 D C 2.027 178.319 176.300 -0.014 0.000 0.987 52 D CA 1.572 55.560 54.000 -0.019 0.000 0.829 52 D CB -0.921 39.869 40.800 -0.016 0.000 0.961 52 D HN 0.045 nan 8.370 nan 0.000 0.460 53 A N 0.463 123.279 122.820 -0.008 0.000 1.902 53 A HA -0.141 4.179 4.320 0.001 0.000 0.217 53 A C 2.509 180.095 177.584 0.003 0.000 1.181 53 A CA 1.336 53.374 52.037 0.001 0.000 0.623 53 A CB -0.789 18.216 19.000 0.008 0.000 0.818 53 A HN 0.143 nan 8.150 nan 0.000 0.443 54 V N 0.070 119.982 119.914 -0.002 0.000 2.261 54 V HA -0.286 3.835 4.120 0.001 0.000 0.246 54 V C 2.658 178.745 176.094 -0.012 0.000 1.047 54 V CA 2.075 64.373 62.300 -0.004 0.000 1.015 54 V CB -0.686 31.123 31.823 -0.022 0.000 0.642 54 V HN 0.511 nan 8.190 nan 0.000 0.446 55 M N 0.515 120.101 119.600 -0.023 0.000 2.296 55 M HA -0.013 4.468 4.480 0.001 0.000 0.265 55 M C 2.065 178.351 176.300 -0.023 0.000 1.064 55 M CA 1.780 57.063 55.300 -0.029 0.000 1.109 55 M CB -1.630 30.947 32.600 -0.038 0.000 1.396 55 M HN 0.438 nan 8.290 nan 0.000 0.430 56 G N -0.028 108.762 108.800 -0.017 0.000 3.042 56 G HA2 -0.067 3.893 3.960 0.001 0.000 0.212 56 G HA3 -0.067 3.893 3.960 0.001 0.000 0.212 56 G C 0.601 175.495 174.900 -0.011 0.000 1.166 56 G CA -0.294 44.797 45.100 -0.016 0.000 0.767 56 G HN 0.405 nan 8.290 nan 0.000 0.546 57 N N 1.266 119.965 118.700 -0.002 0.000 2.438 57 N HA 0.093 4.834 4.740 0.001 0.000 0.267 57 N C -1.522 173.979 175.510 -0.015 0.000 1.222 57 N CA -1.227 51.826 53.050 0.005 0.000 0.930 57 N CB 1.936 40.447 38.487 0.040 0.000 1.083 57 N HN -0.105 nan 8.380 nan 0.000 0.476 58 P HA -0.133 nan 4.420 nan 0.000 0.215 58 P C 1.100 178.341 177.300 -0.097 0.000 1.153 58 P CA 1.313 64.380 63.100 -0.054 0.000 0.853 58 P CB 0.372 32.040 31.700 -0.053 0.000 0.788 59 K N -0.540 119.754 120.400 -0.176 0.000 2.097 59 K HA -0.037 4.284 4.320 0.001 0.000 0.205 59 K C 2.034 178.461 176.600 -0.288 0.000 1.050 59 K CA 0.943 56.975 56.287 -0.424 0.000 0.938 59 K CB -1.170 30.821 32.500 -0.848 0.000 0.718 59 K HN 0.090 nan 8.250 nan 0.000 0.442 60 V N 1.931 121.832 119.914 -0.023 0.000 2.295 60 V HA -0.252 3.868 4.120 0.001 0.000 0.246 60 V C 2.279 178.420 176.094 0.078 0.000 1.049 60 V CA 1.727 64.109 62.300 0.136 0.000 1.024 60 V CB -0.358 31.515 31.823 0.082 0.000 0.648 60 V HN 0.333 nan 8.190 nan 0.000 0.447 61 K N 0.272 120.682 120.400 0.017 0.000 2.026 61 K HA -0.147 4.174 4.320 0.001 0.000 0.208 61 K C 2.332 178.943 176.600 0.018 0.000 1.048 61 K CA 1.573 57.864 56.287 0.006 0.000 0.929 61 K CB -0.479 32.011 32.500 -0.016 0.000 0.713 61 K HN 0.464 nan 8.250 nan 0.000 0.439 62 A N 0.964 123.787 122.820 0.005 0.000 1.902 62 A HA -0.227 4.093 4.320 0.001 0.000 0.217 62 A C 1.975 179.602 177.584 0.071 0.000 1.181 62 A CA 1.844 53.891 52.037 0.016 0.000 0.623 62 A CB -0.769 18.220 19.000 -0.018 0.000 0.818 62 A HN 0.370 nan 8.150 nan 0.000 0.443 63 H N -0.455 118.635 119.070 0.034 0.000 2.389 63 H HA 0.017 4.574 4.556 0.001 0.000 0.299 63 H C 2.162 177.581 175.328 0.151 0.000 1.081 63 H CA 1.574 57.714 56.048 0.153 0.000 1.345 63 H CB -0.463 29.513 29.762 0.357 0.000 1.393 63 H HN 0.365 nan 8.280 nan 0.000 0.520 64 G N 0.262 109.125 108.800 0.105 0.000 2.450 64 G HA2 -0.327 3.634 3.960 0.001 0.000 0.220 64 G HA3 -0.327 3.634 3.960 0.001 0.000 0.220 64 G C 1.693 176.608 174.900 0.025 0.000 1.130 64 G CA 0.852 45.982 45.100 0.051 0.000 0.760 64 G HN 0.438 nan 8.290 nan 0.000 0.557 65 K N 0.534 120.944 120.400 0.017 0.000 2.097 65 K HA -0.040 4.281 4.320 0.001 0.000 0.205 65 K C 2.418 179.041 176.600 0.040 0.000 1.050 65 K CA 1.187 57.490 56.287 0.026 0.000 0.938 65 K CB -0.133 32.377 32.500 0.017 0.000 0.718 65 K HN 0.222 nan 8.250 nan 0.000 0.442 66 K N 0.123 120.514 120.400 -0.015 0.000 2.097 66 K HA -0.082 4.239 4.320 0.001 0.000 0.205 66 K C 1.957 178.569 176.600 0.020 0.000 1.050 66 K CA 1.255 57.532 56.287 -0.017 0.000 0.938 66 K CB 0.035 32.475 32.500 -0.100 0.000 0.718 66 K HN -0.017 nan 8.250 nan 0.000 0.442 67 V N 1.423 121.331 119.914 -0.010 0.000 2.343 67 V HA -0.226 3.895 4.120 0.001 0.000 0.247 67 V C 2.129 178.420 176.094 0.328 0.000 1.051 67 V CA 1.390 63.770 62.300 0.134 0.000 1.036 67 V CB -0.357 31.567 31.823 0.168 0.000 0.654 67 V HN 0.199 nan 8.190 nan 0.000 0.451 68 L N 1.106 122.506 121.223 0.295 0.000 2.131 68 L HA -0.025 4.316 4.340 0.001 0.000 0.210 68 L C 2.432 179.576 176.870 0.457 0.000 1.092 68 L CA 2.096 57.190 54.840 0.424 0.000 0.759 68 L CB -1.303 40.896 42.059 0.233 0.000 0.903 68 L HN 0.340 nan 8.230 nan 0.000 0.435 69 G N -1.483 107.488 108.800 0.285 0.000 2.422 69 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 69 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 69 G C 1.661 176.716 174.900 0.257 0.000 1.146 69 G CA 0.728 45.977 45.100 0.248 0.000 0.769 69 G HN 0.515 nan 8.290 nan 0.000 0.547 70 A N 0.269 123.232 122.820 0.238 0.000 1.930 70 A HA 0.166 4.487 4.320 0.001 0.000 0.217 70 A C 2.144 179.862 177.584 0.224 0.000 1.175 70 A CA 1.139 53.316 52.037 0.232 0.000 0.627 70 A CB -0.504 18.553 19.000 0.096 0.000 0.815 70 A HN 0.282 nan 8.150 nan 0.000 0.443 71 F N 0.638 120.693 119.950 0.174 0.000 2.171 71 F HA -0.133 4.394 4.527 0.000 0.000 0.300 71 F C 2.818 178.587 175.800 -0.052 0.000 1.090 71 F CA 1.646 59.683 58.000 0.061 0.000 1.293 71 F CB -0.251 38.788 39.000 0.064 0.000 1.013 71 F HN 0.146 nan 8.300 nan 0.000 0.486 72 S N -0.258 115.615 115.700 0.290 0.000 2.368 72 S HA -0.194 4.277 4.470 0.001 0.000 0.225 72 S C 1.622 176.253 174.600 0.053 0.000 1.030 72 S CA 1.504 59.811 58.200 0.178 0.000 0.999 72 S CB -0.352 63.091 63.200 0.406 0.000 0.844 72 S HN 0.343 nan 8.310 nan 0.000 0.459 73 D N 0.986 121.454 120.400 0.114 0.000 2.178 73 D HA -0.028 4.612 4.640 0.001 0.000 0.201 73 D C 2.054 178.366 176.300 0.020 0.000 0.980 73 D CA 1.077 55.121 54.000 0.074 0.000 0.842 73 D CB -0.706 40.136 40.800 0.070 0.000 0.948 73 D HN 0.471 nan 8.370 nan 0.000 0.472 74 G N 0.706 109.551 108.800 0.075 0.000 2.404 74 G HA2 -0.167 3.793 3.960 0.001 0.000 0.215 74 G HA3 -0.167 3.793 3.960 0.001 0.000 0.215 74 G C 1.755 176.616 174.900 -0.064 0.000 1.174 74 G CA 0.081 45.222 45.100 0.069 0.000 0.780 74 G HN 0.250 nan 8.290 nan 0.000 0.537 75 L N 0.690 121.822 121.223 -0.152 0.000 2.191 75 L HA -0.026 4.314 4.340 0.001 0.000 0.212 75 L C 3.149 179.874 176.870 -0.242 0.000 1.103 75 L CA 0.849 55.545 54.840 -0.240 0.000 0.769 75 L CB -0.159 41.657 42.059 -0.404 0.000 0.908 75 L HN 0.326 nan 8.230 nan 0.000 0.438 76 A N -1.977 120.657 122.820 -0.309 0.000 2.169 76 A HA -0.032 4.289 4.320 0.001 0.000 0.212 76 A C 0.810 177.947 177.584 -0.745 0.000 1.153 76 A CA 0.532 52.262 52.037 -0.511 0.000 0.756 76 A CB -0.169 18.465 19.000 -0.610 0.000 0.813 76 A HN 0.459 nan 8.150 nan 0.000 0.471 77 H N -0.721 118.275 119.070 -0.123 0.000 2.825 77 H HA 0.260 4.816 4.556 0.001 0.000 0.226 77 H C 0.512 175.765 175.328 -0.125 0.000 1.414 77 H CA -0.386 55.583 56.048 -0.132 0.000 1.198 77 H CB -0.232 29.422 29.762 -0.179 0.000 2.013 77 H HN 0.263 nan 8.280 nan 0.000 0.530 78 L N 0.657 121.851 121.223 -0.049 0.000 2.349 78 L HA -0.176 4.165 4.340 0.001 0.000 0.220 78 L C 1.723 178.578 176.870 -0.025 0.000 1.130 78 L CA 1.453 56.266 54.840 -0.045 0.000 0.791 78 L CB -0.030 41.982 42.059 -0.079 0.000 0.918 78 L HN 0.314 nan 8.230 nan 0.000 0.444 79 D N -2.287 118.102 120.400 -0.018 0.000 2.339 79 D HA -0.095 4.546 4.640 0.001 0.000 0.217 79 D C 0.793 177.079 176.300 -0.022 0.000 1.050 79 D CA 0.216 54.208 54.000 -0.013 0.000 0.856 79 D CB -0.194 40.599 40.800 -0.011 0.000 0.922 79 D HN 0.173 nan 8.370 nan 0.000 0.518 80 N N -0.039 118.640 118.700 -0.035 0.000 2.622 80 N HA 0.147 4.887 4.740 0.001 0.000 0.293 80 N C 0.656 176.085 175.510 -0.135 0.000 1.788 80 N CA -0.165 52.836 53.050 -0.081 0.000 0.860 80 N CB -0.039 38.383 38.487 -0.107 0.000 1.388 80 N HN -0.032 nan 8.380 nan 0.000 0.496 81 L N 0.097 121.267 121.223 -0.088 0.000 2.046 81 L HA -0.099 4.242 4.340 0.001 0.000 0.208 81 L C 1.940 178.760 176.870 -0.083 0.000 1.077 81 L CA 1.159 55.955 54.840 -0.075 0.000 0.747 81 L CB -0.149 41.951 42.059 0.068 0.000 0.896 81 L HN 0.275 nan 8.230 nan 0.000 0.432 82 K N -0.138 120.199 120.400 -0.106 0.000 2.148 82 K HA -0.081 4.240 4.320 0.001 0.000 0.204 82 K C 2.125 178.590 176.600 -0.226 0.000 1.050 82 K CA 1.153 57.314 56.287 -0.210 0.000 0.942 82 K CB -0.341 32.018 32.500 -0.235 0.000 0.724 82 K HN 0.392 nan 8.250 nan 0.000 0.446 83 G N 0.543 109.231 108.800 -0.186 0.000 2.394 83 G HA2 -0.187 3.774 3.960 0.001 0.000 0.215 83 G HA3 -0.187 3.774 3.960 0.001 0.000 0.215 83 G C 1.480 176.238 174.900 -0.236 0.000 1.165 83 G CA 0.895 45.888 45.100 -0.177 0.000 0.784 83 G HN 0.167 nan 8.290 nan 0.000 0.535 84 T N 1.079 115.418 114.554 -0.358 0.000 2.746 84 T HA -0.073 4.278 4.350 0.001 0.000 0.267 84 T C 1.529 175.907 174.700 -0.536 0.000 1.039 84 T CA 0.942 62.714 62.100 -0.547 0.000 1.142 84 T CB -0.262 68.106 68.868 -0.833 0.000 0.866 84 T HN 0.226 nan 8.240 nan 0.000 0.444 85 F N 1.196 121.042 119.950 -0.173 0.000 2.664 85 F HA 0.267 4.795 4.527 0.002 0.000 0.303 85 F C 2.281 177.987 175.800 -0.157 0.000 1.092 85 F CA -0.593 57.300 58.000 -0.178 0.000 1.305 85 F CB -0.635 38.218 39.000 -0.246 0.000 1.054 85 F HN 0.125 nan 8.300 nan 0.000 0.565 86 S N -0.130 115.559 115.700 -0.018 0.000 2.370 86 S HA -0.289 4.182 4.470 0.001 0.000 0.226 86 S C 1.856 176.505 174.600 0.082 0.000 1.033 86 S CA 1.390 59.601 58.200 0.020 0.000 1.011 86 S CB -0.467 62.739 63.200 0.011 0.000 0.852 86 S HN 0.380 nan 8.310 nan 0.000 0.457 87 Q N 1.174 121.007 119.800 0.055 0.000 2.084 87 Q HA 0.166 4.507 4.340 0.001 0.000 0.202 87 Q C 2.309 178.372 176.000 0.106 0.000 0.978 87 Q CA 1.449 57.292 55.803 0.067 0.000 0.844 87 Q CB -0.561 28.204 28.738 0.044 0.000 0.898 87 Q HN 0.491 nan 8.270 nan 0.000 0.426 88 L N 0.405 121.707 121.223 0.133 0.000 2.046 88 L HA -0.212 4.129 4.340 0.001 0.000 0.208 88 L C 2.422 179.412 176.870 0.199 0.000 1.077 88 L CA 1.630 56.581 54.840 0.186 0.000 0.747 88 L CB -0.586 41.568 42.059 0.157 0.000 0.896 88 L HN 0.410 nan 8.230 nan 0.000 0.432 89 S N -0.948 114.805 115.700 0.089 0.000 2.368 89 S HA -0.224 4.246 4.470 0.001 0.000 0.225 89 S C 1.666 176.372 174.600 0.177 0.000 1.030 89 S CA 1.186 59.433 58.200 0.078 0.000 0.999 89 S CB -0.344 62.923 63.200 0.112 0.000 0.844 89 S HN 0.457 nan 8.310 nan 0.000 0.459 90 E N 0.865 121.162 120.200 0.161 0.000 2.051 90 E HA -0.105 4.245 4.350 0.001 0.000 0.192 90 E C 2.070 178.729 176.600 0.099 0.000 0.991 90 E CA 1.276 57.752 56.400 0.128 0.000 0.799 90 E CB -0.353 29.405 29.700 0.096 0.000 0.748 90 E HN 0.482 nan 8.360 nan 0.000 0.449 91 L N 0.623 121.905 121.223 0.099 0.000 1.989 91 L HA -0.209 4.132 4.340 0.001 0.000 0.211 91 L C 1.958 178.812 176.870 -0.026 0.000 1.071 91 L CA 2.076 56.928 54.840 0.020 0.000 0.749 91 L CB -0.507 41.555 42.059 0.006 0.000 0.890 91 L HN 0.100 nan 8.230 nan 0.000 0.431 92 H N -1.876 117.221 119.070 0.044 0.000 2.389 92 H HA -0.144 4.412 4.556 0.001 0.000 0.299 92 H C 2.336 177.722 175.328 0.097 0.000 1.081 92 H CA 1.777 57.877 56.048 0.087 0.000 1.345 92 H CB -0.533 29.359 29.762 0.216 0.000 1.393 92 H HN 0.599 nan 8.280 nan 0.000 0.520 93 C N 0.286 119.722 119.300 0.226 0.000 2.668 93 C HA -0.051 4.410 4.460 0.001 0.000 0.283 93 C C 2.232 177.272 174.990 0.083 0.000 1.317 93 C CA 0.734 59.856 59.018 0.173 0.000 1.696 93 C CB -0.391 27.460 27.740 0.185 0.000 2.138 93 C HN 0.525 nan 8.230 nan 0.000 0.520 94 D N 0.608 121.040 120.400 0.054 0.000 2.183 94 D HA -0.063 4.578 4.640 0.001 0.000 0.203 94 D C 2.097 178.305 176.300 -0.152 0.000 0.969 94 D CA 1.057 55.067 54.000 0.017 0.000 0.842 94 D CB -0.290 40.538 40.800 0.047 0.000 0.957 94 D HN 0.536 nan 8.370 nan 0.000 0.484 95 K N 0.239 120.523 120.400 -0.194 0.000 2.214 95 K HA 0.184 4.504 4.320 0.001 0.000 0.201 95 K C 2.215 178.542 176.600 -0.455 0.000 1.049 95 K CA 0.169 56.293 56.287 -0.272 0.000 0.978 95 K CB 0.062 32.484 32.500 -0.131 0.000 0.842 95 K HN 0.183 nan 8.250 nan 0.000 0.474 96 L N -0.184 120.840 121.223 -0.332 0.000 2.554 96 L HA 0.137 4.478 4.340 0.001 0.000 0.225 96 L C -0.377 176.481 176.870 -0.020 0.000 1.104 96 L CA 0.104 54.827 54.840 -0.194 0.000 0.866 96 L CB -0.557 41.403 42.059 -0.166 0.000 1.047 96 L HN 0.366 nan 8.230 nan 0.000 0.468 97 H N -1.662 117.481 119.070 0.122 0.000 2.770 97 H HA -0.120 4.436 4.556 0.001 0.000 0.309 97 H C -0.204 175.243 175.328 0.198 0.000 1.206 97 H CA -0.244 55.891 56.048 0.146 0.000 1.147 97 H CB -1.986 27.856 29.762 0.133 0.000 1.422 97 H HN 0.043 nan 8.280 nan 0.000 0.420 98 V N 1.069 121.047 119.914 0.105 0.000 2.427 98 V HA 0.019 4.139 4.120 0.001 0.000 0.268 98 V C 0.906 176.887 176.094 -0.189 0.000 1.046 98 V CA -0.147 62.030 62.300 -0.204 0.000 0.970 98 V CB 1.191 32.745 31.823 -0.448 0.000 1.001 98 V HN 0.389 nan 8.190 nan 0.000 0.476 99 D N 6.509 126.835 120.400 -0.123 0.000 2.458 99 D HA 0.128 4.769 4.640 0.001 0.000 0.243 99 D C -1.432 174.623 176.300 -0.408 0.000 1.146 99 D CA -1.034 52.878 54.000 -0.147 0.000 0.877 99 D CB 1.495 42.263 40.800 -0.055 0.000 1.176 99 D HN 0.274 nan 8.370 nan 0.000 0.461 100 P HA -0.212 nan 4.420 nan 0.000 0.217 100 P C 0.911 178.060 177.300 -0.252 0.000 1.151 100 P CA 1.026 63.955 63.100 -0.286 0.000 0.849 100 P CB 0.156 31.883 31.700 0.044 0.000 0.787 101 E N -0.040 120.065 120.200 -0.159 0.000 2.130 101 E HA -0.225 4.126 4.350 0.001 0.000 0.196 101 E C 1.687 178.217 176.600 -0.117 0.000 0.998 101 E CA 1.553 57.900 56.400 -0.087 0.000 0.806 101 E CB -1.068 28.598 29.700 -0.057 0.000 0.738 101 E HN 0.205 nan 8.360 nan 0.000 0.459 102 N N -0.471 118.095 118.700 -0.223 0.000 2.309 102 N HA -0.129 4.611 4.740 0.001 0.000 0.182 102 N C 1.377 176.804 175.510 -0.139 0.000 1.018 102 N CA 0.976 53.910 53.050 -0.193 0.000 0.876 102 N CB -0.280 38.078 38.487 -0.215 0.000 0.972 102 N HN 0.239 nan 8.380 nan 0.000 0.434 103 F N 1.495 121.427 119.950 -0.029 0.000 2.186 103 F HA 0.005 4.535 4.527 0.004 0.000 0.299 103 F C 2.547 178.345 175.800 -0.002 0.000 1.090 103 F CA 0.517 58.493 58.000 -0.041 0.000 1.307 103 F CB -0.689 38.259 39.000 -0.087 0.000 1.019 103 F HN 0.002 nan 8.300 nan 0.000 0.489 104 R N 0.726 121.322 120.500 0.160 0.000 2.092 104 R HA -0.113 4.228 4.340 0.001 0.000 0.231 104 R C 2.097 178.436 176.300 0.066 0.000 1.119 104 R CA 1.106 57.270 56.100 0.107 0.000 0.970 104 R CB -0.387 29.953 30.300 0.067 0.000 0.864 104 R HN 0.304 nan 8.270 nan 0.000 0.440 105 L N 0.611 121.822 121.223 -0.019 0.000 2.083 105 L HA -0.185 4.156 4.340 0.001 0.000 0.209 105 L C 2.435 179.335 176.870 0.050 0.000 1.083 105 L CA 0.577 55.346 54.840 -0.118 0.000 0.752 105 L CB -0.471 41.294 42.059 -0.491 0.000 0.899 105 L HN 0.264 nan 8.230 nan 0.000 0.433 106 L N 0.371 121.654 121.223 0.101 0.000 2.093 106 L HA -0.014 4.327 4.340 0.001 0.000 0.208 106 L C 2.342 179.309 176.870 0.161 0.000 1.085 106 L CA 1.958 56.894 54.840 0.160 0.000 0.755 106 L CB -1.137 41.052 42.059 0.217 0.000 0.904 106 L HN 0.108 nan 8.230 nan 0.000 0.435 107 G N -0.541 108.375 108.800 0.193 0.000 2.418 107 G HA2 -0.308 3.652 3.960 0.001 0.000 0.217 107 G HA3 -0.308 3.652 3.960 0.001 0.000 0.217 107 G C 1.436 176.405 174.900 0.115 0.000 1.158 107 G CA 0.810 46.023 45.100 0.188 0.000 0.771 107 G HN 0.456 nan 8.290 nan 0.000 0.545 108 N N 0.335 119.106 118.700 0.119 0.000 2.244 108 N HA -0.078 4.663 4.740 0.001 0.000 0.183 108 N C 2.308 177.872 175.510 0.090 0.000 1.016 108 N CA 0.926 54.044 53.050 0.113 0.000 0.866 108 N CB -0.365 38.200 38.487 0.129 0.000 0.980 108 N HN 0.205 nan 8.380 nan 0.000 0.430 109 V N 1.428 121.404 119.914 0.104 0.000 2.358 109 V HA -0.162 3.959 4.120 0.001 0.000 0.246 109 V C 2.357 178.439 176.094 -0.019 0.000 1.047 109 V CA 0.949 63.286 62.300 0.062 0.000 1.035 109 V CB -0.508 31.371 31.823 0.094 0.000 0.658 109 V HN 0.187 nan 8.190 nan 0.000 0.452 110 L N 0.089 121.289 121.223 -0.038 0.000 2.042 110 L HA -0.119 4.222 4.340 0.001 0.000 0.210 110 L C 2.348 179.129 176.870 -0.148 0.000 1.076 110 L CA 1.877 56.643 54.840 -0.124 0.000 0.749 110 L CB -0.570 41.341 42.059 -0.246 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.231 118.634 119.914 -0.081 0.000 2.407 111 V HA -0.342 3.778 4.120 0.001 0.000 0.248 111 V C 2.623 178.573 176.094 -0.240 0.000 1.055 111 V CA 1.845 64.084 62.300 -0.101 0.000 1.049 111 V CB -0.769 31.116 31.823 0.103 0.000 0.662 111 V HN 0.646 nan 8.190 nan 0.000 0.455 112 C N -0.844 118.380 119.300 -0.127 0.000 2.440 112 C HA -0.073 4.387 4.460 0.001 0.000 0.278 112 C C 2.730 177.600 174.990 -0.200 0.000 1.295 112 C CA 0.691 59.630 59.018 -0.131 0.000 1.738 112 C CB -0.712 26.994 27.740 -0.056 0.000 1.987 112 C HN 0.445 nan 8.230 nan 0.000 0.492 113 V N 0.962 120.759 119.914 -0.194 0.000 2.358 113 V HA -0.193 3.928 4.120 0.001 0.000 0.246 113 V C 2.315 178.249 176.094 -0.267 0.000 1.047 113 V CA 1.701 63.882 62.300 -0.198 0.000 1.035 113 V CB -0.577 31.150 31.823 -0.159 0.000 0.658 113 V HN 0.550 nan 8.190 nan 0.000 0.452 114 L N 0.083 121.080 121.223 -0.377 0.000 2.046 114 L HA -0.153 4.188 4.340 0.001 0.000 0.208 114 L C 2.732 179.266 176.870 -0.560 0.000 1.077 114 L CA 1.559 56.139 54.840 -0.433 0.000 0.747 114 L CB -0.802 40.814 42.059 -0.739 0.000 0.896 114 L HN 0.364 nan 8.230 nan 0.000 0.432 115 A N -0.097 122.221 122.820 -0.836 0.000 1.902 115 A HA -0.229 4.091 4.320 0.001 0.000 0.217 115 A C 2.454 179.942 177.584 -0.160 0.000 1.181 115 A CA 1.590 53.345 52.037 -0.469 0.000 0.623 115 A CB -0.535 18.310 19.000 -0.257 0.000 0.818 115 A HN 0.305 nan 8.150 nan 0.000 0.443 116 R N -0.310 120.082 120.500 -0.180 0.000 2.092 116 R HA -0.081 4.260 4.340 0.001 0.000 0.231 116 R C 1.668 177.873 176.300 -0.158 0.000 1.119 116 R CA 1.480 57.501 56.100 -0.131 0.000 0.970 116 R CB -0.233 29.988 30.300 -0.132 0.000 0.864 116 R HN 0.588 nan 8.270 nan 0.000 0.440 117 N N -0.760 117.798 118.700 -0.236 0.000 2.376 117 N HA -0.080 4.661 4.740 0.001 0.000 0.177 117 N C 0.765 175.964 175.510 -0.519 0.000 1.024 117 N CA 0.939 53.749 53.050 -0.399 0.000 0.893 117 N CB 0.185 38.346 38.487 -0.544 0.000 0.980 117 N HN 0.165 nan 8.380 nan 0.000 0.439 118 F N 0.349 120.241 119.950 -0.098 0.000 2.720 118 F HA 0.277 4.805 4.527 0.001 0.000 0.301 118 F C 1.854 177.669 175.800 0.025 0.000 1.103 118 F CA 0.156 58.145 58.000 -0.020 0.000 1.291 118 F CB 0.001 39.020 39.000 0.032 0.000 1.086 118 F HN -0.050 nan 8.300 nan 0.000 0.592 119 G N 1.347 110.233 108.800 0.143 0.000 2.634 119 G HA2 -0.388 3.573 3.960 0.001 0.000 0.309 119 G HA3 -0.388 3.573 3.960 0.001 0.000 0.309 119 G C 1.392 176.393 174.900 0.168 0.000 1.265 119 G CA 0.559 45.729 45.100 0.117 0.000 0.998 119 G HN 0.145 nan 8.290 nan 0.000 0.551 120 K N 1.021 121.492 120.400 0.118 0.000 2.160 120 K HA -0.153 4.168 4.320 0.001 0.000 0.206 120 K C 2.298 178.970 176.600 0.119 0.000 1.047 120 K CA 1.883 58.232 56.287 0.104 0.000 0.930 120 K CB -0.373 32.168 32.500 0.069 0.000 0.720 120 K HN 0.773 nan 8.250 nan 0.000 0.450 121 E N 0.110 120.403 120.200 0.154 0.000 2.204 121 E HA -0.153 4.198 4.350 0.001 0.000 0.195 121 E C 0.049 176.734 176.600 0.141 0.000 0.990 121 E CA 0.300 56.783 56.400 0.139 0.000 0.821 121 E CB -0.038 29.770 29.700 0.181 0.000 0.750 121 E HN 0.130 nan 8.360 nan 0.000 0.477 122 F N 2.930 122.913 119.950 0.056 0.000 2.626 122 F HA 0.116 4.643 4.527 0.001 0.000 0.353 122 F C 0.203 176.022 175.800 0.033 0.000 1.230 122 F CA -0.278 57.737 58.000 0.025 0.000 1.298 122 F CB -0.440 38.587 39.000 0.044 0.000 1.670 122 F HN -0.123 nan 8.300 nan 0.000 0.633 123 T N 1.268 115.748 114.554 -0.124 0.000 2.748 123 T HA 0.143 4.493 4.350 0.001 0.000 0.304 123 T C -1.562 173.032 174.700 -0.177 0.000 1.041 123 T CA -1.237 60.804 62.100 -0.098 0.000 1.033 123 T CB 0.832 69.657 68.868 -0.072 0.000 0.995 123 T HN 0.167 nan 8.240 nan 0.000 0.536 124 P HA -0.076 nan 4.420 nan 0.000 0.216 124 P C 1.646 178.884 177.300 -0.103 0.000 1.150 124 P CA 1.029 64.087 63.100 -0.070 0.000 0.837 124 P CB 0.005 31.691 31.700 -0.023 0.000 0.786 125 Q N -1.669 118.071 119.800 -0.099 0.000 2.079 125 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 125 Q C 2.146 178.065 176.000 -0.135 0.000 0.974 125 Q CA 1.421 57.171 55.803 -0.089 0.000 0.840 125 Q CB -1.035 27.664 28.738 -0.065 0.000 0.898 125 Q HN 0.175 nan 8.270 nan 0.000 0.430 126 M N 0.371 119.838 119.600 -0.222 0.000 2.117 126 M HA -0.189 4.291 4.480 0.001 0.000 0.262 126 M C 2.041 178.114 176.300 -0.378 0.000 1.065 126 M CA 1.744 56.873 55.300 -0.286 0.000 1.114 126 M CB -0.274 32.073 32.600 -0.421 0.000 1.361 126 M HN 0.269 nan 8.290 nan 0.000 0.408 127 Q N -0.548 118.892 119.800 -0.600 0.000 2.050 127 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 127 Q C 1.951 177.938 176.000 -0.021 0.000 0.980 127 Q CA 1.964 57.555 55.803 -0.353 0.000 0.840 127 Q CB -0.312 28.333 28.738 -0.155 0.000 0.898 127 Q HN 0.631 nan 8.270 nan 0.000 0.424 128 A N 0.827 123.619 122.820 -0.046 0.000 1.917 128 A HA -0.192 4.129 4.320 0.001 0.000 0.219 128 A C 2.266 179.855 177.584 0.008 0.000 1.182 128 A CA 1.940 53.977 52.037 0.001 0.000 0.633 128 A CB -0.997 17.994 19.000 -0.014 0.000 0.819 128 A HN 0.586 nan 8.150 nan 0.000 0.448 129 A N -1.873 120.931 122.820 -0.027 0.000 1.898 129 A HA -0.029 4.292 4.320 0.001 0.000 0.216 129 A C 2.086 179.617 177.584 -0.089 0.000 1.181 129 A CA 1.444 53.437 52.037 -0.075 0.000 0.620 129 A CB -0.742 18.177 19.000 -0.134 0.000 0.819 129 A HN 0.560 nan 8.150 nan 0.000 0.442 130 Y N 0.329 120.632 120.300 0.005 0.000 2.293 130 Y HA -0.179 4.372 4.550 0.001 0.000 0.291 130 Y C 2.778 178.736 175.900 0.096 0.000 1.137 130 Y CA 1.616 59.766 58.100 0.083 0.000 1.202 130 Y CB 0.013 38.604 38.460 0.219 0.000 0.990 130 Y HN 0.318 nan 8.280 nan 0.000 0.537 131 Q N 0.490 120.416 119.800 0.210 0.000 2.124 131 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 131 Q C 1.988 178.052 176.000 0.108 0.000 0.977 131 Q CA 1.357 57.256 55.803 0.160 0.000 0.850 131 Q CB -0.269 28.543 28.738 0.123 0.000 0.901 131 Q HN 0.518 nan 8.270 nan 0.000 0.429 132 K N 0.049 120.487 120.400 0.063 0.000 2.057 132 K HA -0.071 4.250 4.320 0.001 0.000 0.207 132 K C 2.235 178.854 176.600 0.032 0.000 1.049 132 K CA 1.159 57.470 56.287 0.039 0.000 0.931 132 K CB -0.111 32.398 32.500 0.015 0.000 0.714 132 K HN 0.006 nan 8.250 nan 0.000 0.440 133 V N 1.729 121.648 119.914 0.008 0.000 2.261 133 V HA -0.221 3.900 4.120 0.001 0.000 0.246 133 V C 2.482 178.643 176.094 0.112 0.000 1.047 133 V CA 1.952 64.257 62.300 0.008 0.000 1.015 133 V CB -0.565 31.202 31.823 -0.094 0.000 0.642 133 V HN 0.232 nan 8.190 nan 0.000 0.446 134 V N -0.789 119.241 119.914 0.193 0.000 2.515 134 V HA -0.099 4.022 4.120 0.001 0.000 0.250 134 V C 2.425 178.615 176.094 0.160 0.000 1.058 134 V CA 1.807 64.269 62.300 0.270 0.000 1.064 134 V CB -1.302 30.683 31.823 0.269 0.000 0.675 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.392 124.280 122.820 0.113 0.000 1.930 135 A HA 0.109 4.430 4.320 0.001 0.000 0.217 135 A C 2.381 179.993 177.584 0.047 0.000 1.175 135 A CA 1.780 53.865 52.037 0.080 0.000 0.627 135 A CB -1.417 17.626 19.000 0.072 0.000 0.815 135 A HN 0.676 nan 8.150 nan 0.000 0.443 136 G N -0.481 108.342 108.800 0.039 0.000 2.421 136 G HA2 -0.105 3.856 3.960 0.001 0.000 0.216 136 G HA3 -0.105 3.856 3.960 0.001 0.000 0.216 136 G C 1.513 176.397 174.900 -0.026 0.000 1.171 136 G CA 1.246 46.355 45.100 0.016 0.000 0.775 136 G HN 0.299 nan 8.290 nan 0.000 0.543 137 V N 1.601 121.477 119.914 -0.063 0.000 2.295 137 V HA -0.130 3.991 4.120 0.001 0.000 0.246 137 V C 3.345 179.232 176.094 -0.344 0.000 1.049 137 V CA 2.052 64.185 62.300 -0.277 0.000 1.024 137 V CB -0.902 30.636 31.823 -0.476 0.000 0.648 137 V HN 0.472 nan 8.190 nan 0.000 0.447 138 A N 0.097 122.820 122.820 -0.162 0.000 1.908 138 A HA -0.283 4.037 4.320 0.001 0.000 0.218 138 A C 2.039 179.569 177.584 -0.089 0.000 1.181 138 A CA 2.416 54.391 52.037 -0.102 0.000 0.627 138 A CB -0.827 18.221 19.000 0.080 0.000 0.818 138 A HN 0.598 nan 8.150 nan 0.000 0.445 139 N N -0.241 118.435 118.700 -0.041 0.000 2.188 139 N HA -0.011 4.729 4.740 0.001 0.000 0.184 139 N C 1.736 177.220 175.510 -0.044 0.000 1.018 139 N CA 1.375 54.423 53.050 -0.003 0.000 0.858 139 N CB -0.266 38.234 38.487 0.022 0.000 0.989 139 N HN 0.430 nan 8.380 nan 0.000 0.426 140 A N 0.024 122.776 122.820 -0.114 0.000 1.929 140 A HA -0.008 4.313 4.320 0.001 0.000 0.216 140 A C 2.135 179.579 177.584 -0.232 0.000 1.176 140 A CA 0.814 52.771 52.037 -0.134 0.000 0.628 140 A CB -0.553 18.447 19.000 -0.000 0.000 0.816 140 A HN 0.278 nan 8.150 nan 0.000 0.444 141 L N -1.002 119.946 121.223 -0.458 0.000 2.179 141 L HA -0.089 4.252 4.340 0.001 0.000 0.208 141 L C 2.991 179.599 176.870 -0.435 0.000 1.096 141 L CA 0.813 55.229 54.840 -0.707 0.000 0.779 141 L CB -0.313 40.862 42.059 -1.474 0.000 0.922 141 L HN 0.440 nan 8.230 nan 0.000 0.443 142 A N -1.643 121.081 122.820 -0.161 0.000 1.930 142 A HA -0.243 4.078 4.320 0.001 0.000 0.217 142 A C 1.009 178.717 177.584 0.206 0.000 1.175 142 A CA 0.732 52.902 52.037 0.222 0.000 0.627 142 A CB -0.713 18.436 19.000 0.248 0.000 0.815 142 A HN 0.646 nan 8.150 nan 0.000 0.443 143 H N -1.007 118.078 119.070 0.025 0.000 2.496 143 H HA -0.136 4.421 4.556 0.001 0.000 0.323 143 H C -0.849 174.521 175.328 0.069 0.000 1.054 143 H CA -0.078 56.017 56.048 0.078 0.000 1.095 143 H CB -0.649 29.187 29.762 0.124 0.000 1.595 143 H HN 0.163 nan 8.280 nan 0.000 0.388 144 K N 3.102 123.557 120.400 0.092 0.000 2.187 144 K HA 0.103 4.423 4.320 0.001 0.000 0.242 144 K C -0.361 176.065 176.600 -0.291 0.000 1.179 144 K CA -0.160 56.036 56.287 -0.152 0.000 1.097 144 K CB -0.770 31.666 32.500 -0.108 0.000 1.634 144 K HN 0.355 nan 8.250 nan 0.000 0.335 145 Y N -1.151 118.986 120.300 -0.271 0.000 2.260 145 Y HA 0.359 4.910 4.550 0.002 0.000 0.339 145 Y C 0.663 176.269 175.900 -0.489 0.000 1.317 145 Y CA -0.487 57.417 58.100 -0.326 0.000 1.514 145 Y CB 0.454 38.782 38.460 -0.219 0.000 1.382 145 Y HN 0.305 nan 8.280 nan 0.000 0.581 146 H N 0.000 119.187 119.070 0.196 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.102 56.048 0.090 0.000 1.023 146 H CB 0.000 29.803 29.762 0.068 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496