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 1qxe_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY 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 0.000 176.154 176.094 0.101 0.000 1.182 1 V CA 0.000 62.335 62.300 0.058 0.000 1.235 1 V CB 0.000 31.841 31.823 0.030 0.000 1.184 2 H N 7.239 126.299 119.070 -0.016 0.000 2.623 2 H HA 0.639 5.195 4.556 0.000 0.000 0.299 2 H C -1.382 173.927 175.328 -0.033 0.000 1.052 2 H CA -0.828 55.206 56.048 -0.022 0.000 1.231 2 H CB 1.249 31.002 29.762 -0.015 0.000 1.389 2 H HN 0.658 nan 8.280 nan 0.000 0.469 3 L N 5.290 126.587 121.223 0.124 0.000 2.307 3 L HA 0.216 4.556 4.340 0.000 0.000 0.284 3 L C 0.939 177.824 176.870 0.024 0.000 1.023 3 L CA -0.864 53.947 54.840 -0.047 0.000 0.810 3 L CB 1.899 43.923 42.059 -0.058 0.000 1.231 3 L HN 0.720 nan 8.230 nan 0.000 0.423 4 T N -0.342 114.152 114.554 -0.099 0.000 2.795 4 T HA 0.116 4.467 4.350 0.000 0.000 0.314 4 T C -1.861 172.842 174.700 0.004 0.000 1.069 4 T CA -1.162 60.937 62.100 -0.003 0.000 1.071 4 T CB 0.726 69.562 68.868 -0.053 0.000 0.988 4 T HN 0.353 nan 8.240 nan 0.000 0.543 5 P HA -0.079 nan 4.420 nan 0.000 0.216 5 P C 1.529 178.818 177.300 -0.018 0.000 1.150 5 P CA 1.105 64.205 63.100 0.000 0.000 0.837 5 P CB 0.056 31.759 31.700 0.005 0.000 0.786 6 E N 0.152 120.339 120.200 -0.022 0.000 2.051 6 E HA -0.226 4.124 4.350 0.000 0.000 0.192 6 E C 1.794 178.367 176.600 -0.045 0.000 0.991 6 E CA 1.175 57.557 56.400 -0.030 0.000 0.799 6 E CB -0.221 29.461 29.700 -0.029 0.000 0.748 6 E HN 0.275 nan 8.360 nan 0.000 0.449 7 E N 0.515 120.678 120.200 -0.061 0.000 2.077 7 E HA -0.212 4.138 4.350 0.000 0.000 0.193 7 E C 2.145 178.685 176.600 -0.101 0.000 0.989 7 E CA 1.052 57.399 56.400 -0.088 0.000 0.800 7 E CB -0.085 29.549 29.700 -0.109 0.000 0.746 7 E HN 0.134 nan 8.360 nan 0.000 0.452 8 K N 0.709 121.059 120.400 -0.083 0.000 2.103 8 K HA -0.141 4.179 4.320 0.000 0.000 0.207 8 K C 2.189 178.747 176.600 -0.071 0.000 1.048 8 K CA 1.560 57.794 56.287 -0.088 0.000 0.930 8 K CB 0.055 32.520 32.500 -0.058 0.000 0.716 8 K HN -0.065 nan 8.250 nan 0.000 0.444 9 S N 0.228 115.900 115.700 -0.046 0.000 2.387 9 S HA -0.061 4.409 4.470 0.000 0.000 0.226 9 S C 1.946 176.534 174.600 -0.020 0.000 1.026 9 S CA 0.955 59.139 58.200 -0.027 0.000 0.972 9 S CB -0.072 63.117 63.200 -0.018 0.000 0.814 9 S HN 0.512 nan 8.310 nan 0.000 0.477 10 A N 1.123 123.924 122.820 -0.032 0.000 1.929 10 A HA 0.022 4.342 4.320 0.000 0.000 0.216 10 A C 2.292 179.883 177.584 0.011 0.000 1.176 10 A CA 1.138 53.166 52.037 -0.015 0.000 0.628 10 A CB -0.757 18.226 19.000 -0.028 0.000 0.816 10 A HN 0.330 nan 8.150 nan 0.000 0.444 11 V N -0.325 119.549 119.914 -0.067 0.000 2.343 11 V HA -0.213 3.907 4.120 0.000 0.000 0.247 11 V C 2.736 178.852 176.094 0.037 0.000 1.051 11 V CA 2.471 64.680 62.300 -0.152 0.000 1.036 11 V CB -1.200 30.338 31.823 -0.474 0.000 0.654 11 V HN 0.582 nan 8.190 nan 0.000 0.451 12 T N 0.307 114.866 114.554 0.007 0.000 2.708 12 T HA -0.137 4.213 4.350 0.000 0.000 0.266 12 T C 2.083 176.863 174.700 0.133 0.000 1.037 12 T CA 1.601 63.746 62.100 0.075 0.000 1.146 12 T CB -0.421 68.460 68.868 0.021 0.000 0.865 12 T HN 0.564 nan 8.240 nan 0.000 0.435 13 A N 1.192 124.060 122.820 0.079 0.000 1.883 13 A HA -0.055 4.265 4.320 0.000 0.000 0.217 13 A C 2.265 179.888 177.584 0.064 0.000 1.186 13 A CA 1.495 53.570 52.037 0.063 0.000 0.624 13 A CB -0.958 18.059 19.000 0.027 0.000 0.822 13 A HN 0.417 nan 8.150 nan 0.000 0.444 14 L N -1.297 119.961 121.223 0.059 0.000 2.017 14 L HA -0.157 4.183 4.340 0.000 0.000 0.208 14 L C 2.375 179.277 176.870 0.053 0.000 1.073 14 L CA 1.904 56.688 54.840 -0.094 0.000 0.745 14 L CB -0.435 41.573 42.059 -0.086 0.000 0.894 14 L HN 0.697 nan 8.230 nan 0.000 0.432 15 W N 0.243 121.595 121.300 0.087 0.000 2.374 15 W HA -0.145 4.515 4.660 0.000 0.000 0.288 15 W C 1.894 178.477 176.519 0.108 0.000 1.218 15 W CA 1.270 58.700 57.345 0.141 0.000 1.245 15 W CB -0.320 29.246 29.460 0.177 0.000 1.126 15 W HN 0.393 nan 8.180 nan 0.000 0.545 16 G N 0.468 109.396 108.800 0.213 0.000 2.509 16 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 16 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 16 G C 1.456 176.392 174.900 0.059 0.000 1.124 16 G CA 0.528 45.699 45.100 0.118 0.000 0.776 16 G HN 0.262 nan 8.290 nan 0.000 0.547 17 K N -0.206 120.244 120.400 0.082 0.000 2.367 17 K HA 0.211 4.531 4.320 0.000 0.000 0.194 17 K C 0.279 176.972 176.600 0.155 0.000 1.027 17 K CA -0.309 56.068 56.287 0.151 0.000 1.075 17 K CB 0.950 33.620 32.500 0.285 0.000 0.845 17 K HN 0.101 nan 8.250 nan 0.000 0.529 18 V N 3.331 123.259 119.914 0.023 0.000 2.585 18 V HA -0.063 4.057 4.120 0.000 0.000 0.296 18 V C 0.471 176.452 176.094 -0.187 0.000 1.035 18 V CA -0.395 61.814 62.300 -0.152 0.000 1.084 18 V CB 0.440 31.897 31.823 -0.610 0.000 0.953 18 V HN 0.297 nan 8.190 nan 0.000 0.483 19 N N 4.468 123.083 118.700 -0.141 0.000 2.406 19 N HA 0.004 4.744 4.740 0.000 0.000 0.265 19 N C 0.732 176.163 175.510 -0.132 0.000 1.203 19 N CA 0.252 53.240 53.050 -0.103 0.000 0.945 19 N CB 1.485 39.934 38.487 -0.063 0.000 1.165 19 N HN 0.505 nan 8.380 nan 0.000 0.485 20 V N 3.280 123.125 119.914 -0.115 0.000 2.867 20 V HA -0.130 3.990 4.120 0.000 0.000 0.260 20 V C 0.924 176.992 176.094 -0.044 0.000 1.099 20 V CA 1.550 63.797 62.300 -0.088 0.000 1.122 20 V CB -0.147 31.651 31.823 -0.041 0.000 0.708 20 V HN 0.599 nan 8.190 nan 0.000 0.490 21 D N -1.138 119.238 120.400 -0.039 0.000 2.367 21 D HA 0.029 4.669 4.640 0.000 0.000 0.207 21 D C 1.810 178.097 176.300 -0.023 0.000 1.034 21 D CA 0.319 54.306 54.000 -0.022 0.000 0.861 21 D CB 0.508 41.297 40.800 -0.018 0.000 0.943 21 D HN 0.468 nan 8.370 nan 0.000 0.515 22 E N -0.046 120.133 120.200 -0.035 0.000 2.354 22 E HA 0.058 4.408 4.350 0.000 0.000 0.203 22 E C 2.321 178.897 176.600 -0.040 0.000 0.841 22 E CA 0.119 56.506 56.400 -0.022 0.000 1.046 22 E CB 0.140 29.839 29.700 -0.002 0.000 1.040 22 E HN -0.021 nan 8.360 nan 0.000 0.504 23 V N 1.601 121.456 119.914 -0.100 0.000 2.392 23 V HA -0.201 3.919 4.120 0.000 0.000 0.249 23 V C 2.324 178.346 176.094 -0.119 0.000 1.059 23 V CA 2.246 64.435 62.300 -0.186 0.000 1.051 23 V CB -0.987 30.641 31.823 -0.325 0.000 0.658 23 V HN 0.325 nan 8.190 nan 0.000 0.455 24 G N -0.045 108.723 108.800 -0.053 0.000 2.421 24 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 24 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 24 G C 1.632 176.544 174.900 0.019 0.000 1.171 24 G CA 0.860 45.970 45.100 0.016 0.000 0.775 24 G HN 0.581 nan 8.290 nan 0.000 0.543 25 G N 0.059 108.866 108.800 0.011 0.000 2.432 25 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 25 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 25 G C 1.605 176.506 174.900 0.002 0.000 1.135 25 G CA 0.988 46.099 45.100 0.019 0.000 0.767 25 G HN 0.411 nan 8.290 nan 0.000 0.550 26 E N 0.501 120.692 120.200 -0.016 0.000 2.072 26 E HA -0.059 4.291 4.350 0.000 0.000 0.191 26 E C 2.948 179.525 176.600 -0.038 0.000 0.985 26 E CA 0.910 57.298 56.400 -0.020 0.000 0.801 26 E CB -0.149 29.544 29.700 -0.012 0.000 0.750 26 E HN 0.341 nan 8.360 nan 0.000 0.452 27 A N 1.272 124.062 122.820 -0.049 0.000 1.858 27 A HA -0.177 4.143 4.320 0.000 0.000 0.216 27 A C 2.201 179.785 177.584 -0.001 0.000 1.190 27 A CA 1.270 53.283 52.037 -0.039 0.000 0.617 27 A CB -0.706 18.263 19.000 -0.051 0.000 0.827 27 A HN 0.274 nan 8.150 nan 0.000 0.443 28 L N 0.218 121.452 121.223 0.018 0.000 2.046 28 L HA -0.030 4.310 4.340 0.000 0.000 0.208 28 L C 2.386 179.224 176.870 -0.052 0.000 1.077 28 L CA 2.459 57.300 54.840 0.002 0.000 0.747 28 L CB -1.110 40.966 42.059 0.028 0.000 0.896 28 L HN 0.304 nan 8.230 nan 0.000 0.432 29 G N -0.840 107.938 108.800 -0.036 0.000 2.440 29 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 29 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 29 G C 1.769 176.633 174.900 -0.059 0.000 1.154 29 G CA 0.817 45.890 45.100 -0.045 0.000 0.767 29 G HN 0.407 nan 8.290 nan 0.000 0.552 30 R N -0.615 119.851 120.500 -0.056 0.000 2.115 30 R HA 0.050 4.390 4.340 0.000 0.000 0.230 30 R C 2.489 178.744 176.300 -0.074 0.000 1.111 30 R CA 0.923 56.976 56.100 -0.079 0.000 0.976 30 R CB -0.429 29.823 30.300 -0.081 0.000 0.870 30 R HN 0.388 nan 8.270 nan 0.000 0.445 31 L N 1.127 122.342 121.223 -0.014 0.000 2.012 31 L HA -0.165 4.175 4.340 0.000 0.000 0.210 31 L C 1.895 178.747 176.870 -0.029 0.000 1.073 31 L CA 1.715 56.591 54.840 0.061 0.000 0.748 31 L CB -0.261 41.846 42.059 0.081 0.000 0.891 31 L HN 0.130 nan 8.230 nan 0.000 0.431 32 L N -1.675 119.504 121.223 -0.074 0.000 2.201 32 L HA -0.153 4.187 4.340 0.000 0.000 0.212 32 L C 2.307 179.109 176.870 -0.115 0.000 1.105 32 L CA 0.697 55.484 54.840 -0.089 0.000 0.775 32 L CB -0.600 41.408 42.059 -0.086 0.000 0.913 32 L HN 0.179 nan 8.230 nan 0.000 0.440 33 V N -1.034 118.804 119.914 -0.128 0.000 2.379 33 V HA -0.131 3.989 4.120 0.000 0.000 0.243 33 V C 2.307 178.262 176.094 -0.232 0.000 1.035 33 V CA 0.965 63.180 62.300 -0.143 0.000 1.035 33 V CB 0.293 32.045 31.823 -0.119 0.000 0.673 33 V HN 0.151 nan 8.190 nan 0.000 0.457 34 V N -1.354 118.349 119.914 -0.352 0.000 2.548 34 V HA -0.093 4.027 4.120 0.000 0.000 0.249 34 V C 0.690 176.250 176.094 -0.891 0.000 1.055 34 V CA 1.271 63.189 62.300 -0.637 0.000 1.065 34 V CB -0.571 30.725 31.823 -0.879 0.000 0.681 34 V HN 0.619 nan 8.190 nan 0.000 0.462 35 Y N -1.038 119.002 120.300 -0.433 0.000 2.658 35 Y HA 0.398 4.948 4.550 0.000 0.000 0.362 35 Y C -1.860 173.477 175.900 -0.938 0.000 1.017 35 Y CA -2.975 54.512 58.100 -1.021 0.000 1.134 35 Y CB 0.408 38.173 38.460 -1.157 0.000 1.144 35 Y HN 0.156 nan 8.280 nan 0.000 0.655 36 P HA -0.237 nan 4.420 nan 0.000 0.218 36 P C 1.285 178.591 177.300 0.009 0.000 1.150 36 P CA 2.085 65.118 63.100 -0.111 0.000 0.841 36 P CB -0.056 31.655 31.700 0.019 0.000 0.784 37 W N -0.139 121.245 121.300 0.140 0.000 2.421 37 W HA -0.108 4.552 4.660 0.000 0.000 0.270 37 W C 1.634 178.270 176.519 0.196 0.000 1.233 37 W CA 1.527 58.948 57.345 0.127 0.000 1.226 37 W CB -2.540 26.989 29.460 0.115 0.000 1.121 37 W HN -0.042 nan 8.180 nan 0.000 0.579 38 T N -1.640 112.886 114.554 -0.046 0.000 3.007 38 T HA -0.170 4.181 4.350 0.000 0.000 0.270 38 T C 1.547 176.484 174.700 0.395 0.000 1.107 38 T CA 1.495 63.756 62.100 0.269 0.000 1.118 38 T CB -0.550 68.376 68.868 0.097 0.000 0.889 38 T HN 0.473 nan 8.240 nan 0.000 0.506 39 Q N 0.532 120.461 119.800 0.214 0.000 2.226 39 Q HA -0.033 4.307 4.340 0.000 0.000 0.204 39 Q C 2.460 178.552 176.000 0.152 0.000 0.975 39 Q CA 1.068 56.991 55.803 0.199 0.000 0.866 39 Q CB -0.264 28.532 28.738 0.098 0.000 0.915 39 Q HN 0.542 nan 8.270 nan 0.000 0.440 40 R N 0.014 120.561 120.500 0.078 0.000 2.159 40 R HA -0.153 4.187 4.340 0.000 0.000 0.237 40 R C 1.279 177.418 176.300 -0.268 0.000 1.131 40 R CA 1.208 57.238 56.100 -0.117 0.000 0.982 40 R CB -0.030 30.137 30.300 -0.221 0.000 0.868 40 R HN 0.191 nan 8.270 nan 0.000 0.453 41 F N -1.567 118.323 119.950 -0.101 0.000 2.710 41 F HA 0.054 4.581 4.527 0.000 0.000 0.298 41 F C 0.600 175.950 175.800 -0.751 0.000 1.137 41 F CA 0.585 58.338 58.000 -0.412 0.000 1.444 41 F CB 0.375 39.042 39.000 -0.554 0.000 1.111 41 F HN -0.050 nan 8.300 nan 0.000 0.580 42 F N -0.873 118.990 119.950 -0.145 0.000 2.764 42 F HA 0.215 4.742 4.527 0.000 0.000 0.310 42 F C 1.406 177.042 175.800 -0.274 0.000 1.124 42 F CA -0.508 57.208 58.000 -0.472 0.000 1.252 42 F CB -0.506 38.041 39.000 -0.754 0.000 1.010 42 F HN -0.099 nan 8.300 nan 0.000 0.518 43 E N 0.270 120.470 120.200 -0.000 0.000 2.267 43 E HA -0.200 4.150 4.350 0.000 0.000 0.197 43 E C 2.188 178.853 176.600 0.108 0.000 0.998 43 E CA 1.506 57.937 56.400 0.052 0.000 0.830 43 E CB -0.060 29.647 29.700 0.012 0.000 0.751 43 E HN 0.390 nan 8.360 nan 0.000 0.491 44 S N 0.077 115.850 115.700 0.121 0.000 2.555 44 S HA -0.071 4.399 4.470 0.000 0.000 0.230 44 S C 1.437 176.270 174.600 0.388 0.000 0.978 44 S CA 0.245 58.567 58.200 0.204 0.000 0.934 44 S CB -0.223 63.087 63.200 0.184 0.000 0.766 44 S HN 0.102 nan 8.310 nan 0.000 0.533 45 F N 2.711 122.720 119.950 0.097 0.000 2.604 45 F HA 0.356 4.883 4.527 0.000 0.000 0.298 45 F C 2.016 177.849 175.800 0.055 0.000 1.131 45 F CA -0.301 57.749 58.000 0.084 0.000 1.457 45 F CB -0.933 38.127 39.000 0.099 0.000 1.095 45 F HN 0.523 nan 8.300 nan 0.000 0.574 46 G N -0.192 108.747 108.800 0.231 0.000 2.513 46 G HA2 -0.241 3.720 3.960 0.000 0.000 0.227 46 G HA3 -0.241 3.720 3.960 0.000 0.000 0.227 46 G C -0.696 174.270 174.900 0.110 0.000 1.176 46 G CA -0.285 44.895 45.100 0.132 0.000 0.967 46 G HN 0.138 nan 8.290 nan 0.000 0.587 47 D N 1.486 121.934 120.400 0.080 0.000 2.358 47 D HA 0.450 5.090 4.640 0.000 0.000 0.258 47 D C 1.072 177.412 176.300 0.067 0.000 1.223 47 D CA 0.207 54.243 54.000 0.061 0.000 0.886 47 D CB 0.215 41.039 40.800 0.040 0.000 1.120 47 D HN 0.451 nan 8.370 nan 0.000 0.482 48 L N 2.951 124.211 121.223 0.061 0.000 3.358 48 L HA 0.048 4.388 4.340 0.000 0.000 0.301 48 L C 1.826 178.716 176.870 0.032 0.000 1.276 48 L CA -0.163 54.708 54.840 0.052 0.000 1.028 48 L CB 0.310 42.410 42.059 0.068 0.000 1.421 48 L HN 0.306 nan 8.230 nan 0.000 0.604 49 S N -1.152 114.565 115.700 0.028 0.000 2.474 49 S HA -0.033 4.437 4.470 0.000 0.000 0.235 49 S C 0.966 175.572 174.600 0.010 0.000 0.997 49 S CA 0.883 59.095 58.200 0.019 0.000 0.949 49 S CB -0.443 62.768 63.200 0.019 0.000 0.766 49 S HN 0.523 nan 8.310 nan 0.000 0.517 50 T N -3.961 110.596 114.554 0.005 0.000 2.843 50 T HA 0.546 4.896 4.350 0.000 0.000 0.302 50 T C -2.876 171.817 174.700 -0.012 0.000 1.232 50 T CA -1.581 60.517 62.100 -0.004 0.000 1.009 50 T CB 1.408 70.274 68.868 -0.004 0.000 1.254 50 T HN -0.243 nan 8.240 nan 0.000 0.504 51 P HA -0.102 nan 4.420 nan 0.000 0.215 51 P C 1.009 178.295 177.300 -0.024 0.000 1.163 51 P CA 1.289 64.370 63.100 -0.032 0.000 0.894 51 P CB -0.024 31.652 31.700 -0.041 0.000 0.791 52 D N -0.981 119.408 120.400 -0.018 0.000 2.144 52 D HA -0.125 4.516 4.640 0.000 0.000 0.199 52 D C 1.988 178.283 176.300 -0.007 0.000 0.984 52 D CA 1.582 55.573 54.000 -0.014 0.000 0.834 52 D CB -0.785 40.008 40.800 -0.012 0.000 0.955 52 D HN 0.082 nan 8.370 nan 0.000 0.465 53 A N 0.594 123.413 122.820 -0.002 0.000 1.933 53 A HA -0.122 4.198 4.320 0.000 0.000 0.218 53 A C 2.534 180.125 177.584 0.013 0.000 1.175 53 A CA 1.142 53.183 52.037 0.007 0.000 0.628 53 A CB -0.651 18.357 19.000 0.013 0.000 0.814 53 A HN 0.139 nan 8.150 nan 0.000 0.444 54 V N 0.170 120.089 119.914 0.008 0.000 2.237 54 V HA -0.290 3.831 4.120 0.000 0.000 0.245 54 V C 2.631 178.729 176.094 0.007 0.000 1.046 54 V CA 2.058 64.366 62.300 0.012 0.000 1.007 54 V CB -0.739 31.079 31.823 -0.008 0.000 0.638 54 V HN 0.515 nan 8.190 nan 0.000 0.445 55 M N 0.706 120.301 119.600 -0.007 0.000 2.267 55 M HA -0.053 4.427 4.480 0.000 0.000 0.263 55 M C 1.970 178.268 176.300 -0.004 0.000 1.063 55 M CA 1.838 57.133 55.300 -0.009 0.000 1.090 55 M CB -1.662 30.928 32.600 -0.016 0.000 1.392 55 M HN 0.460 nan 8.290 nan 0.000 0.422 56 G N -0.098 108.701 108.800 -0.002 0.000 3.088 56 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 56 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 56 G C 0.484 175.383 174.900 -0.001 0.000 1.159 56 G CA -0.310 44.788 45.100 -0.004 0.000 0.760 56 G HN 0.381 nan 8.290 nan 0.000 0.550 57 N N 1.291 119.995 118.700 0.007 0.000 2.452 57 N HA 0.133 4.873 4.740 0.000 0.000 0.266 57 N C -1.511 173.987 175.510 -0.019 0.000 1.175 57 N CA -1.422 51.633 53.050 0.008 0.000 0.945 57 N CB 2.094 40.607 38.487 0.044 0.000 1.063 57 N HN -0.120 nan 8.380 nan 0.000 0.472 58 P HA -0.110 nan 4.420 nan 0.000 0.216 58 P C 0.727 177.957 177.300 -0.116 0.000 1.150 58 P CA 1.598 64.663 63.100 -0.058 0.000 0.837 58 P CB 0.351 32.020 31.700 -0.051 0.000 0.786 59 K N -0.785 119.491 120.400 -0.206 0.000 2.155 59 K HA -0.036 4.284 4.320 0.000 0.000 0.203 59 K C 1.918 178.225 176.600 -0.489 0.000 1.052 59 K CA 0.862 56.858 56.287 -0.484 0.000 0.948 59 K CB -0.628 31.377 32.500 -0.824 0.000 0.728 59 K HN 0.007 nan 8.250 nan 0.000 0.448 60 V N 1.911 121.737 119.914 -0.146 0.000 2.358 60 V HA -0.258 3.862 4.120 0.000 0.000 0.246 60 V C 2.358 178.489 176.094 0.062 0.000 1.047 60 V CA 1.682 64.041 62.300 0.099 0.000 1.035 60 V CB -0.347 31.541 31.823 0.107 0.000 0.658 60 V HN 0.319 nan 8.190 nan 0.000 0.452 61 K N 0.296 120.698 120.400 0.004 0.000 2.026 61 K HA -0.174 4.146 4.320 0.000 0.000 0.208 61 K C 2.201 178.810 176.600 0.014 0.000 1.048 61 K CA 1.604 57.896 56.287 0.008 0.000 0.929 61 K CB -0.353 32.141 32.500 -0.009 0.000 0.713 61 K HN 0.398 nan 8.250 nan 0.000 0.439 62 A N 0.606 123.417 122.820 -0.014 0.000 1.858 62 A HA -0.237 4.083 4.320 0.000 0.000 0.216 62 A C 2.016 179.636 177.584 0.059 0.000 1.190 62 A CA 2.040 54.076 52.037 -0.001 0.000 0.617 62 A CB -1.109 17.866 19.000 -0.043 0.000 0.827 62 A HN 0.617 nan 8.150 nan 0.000 0.443 63 H N -0.290 118.780 119.070 0.001 0.000 2.387 63 H HA -0.043 4.513 4.556 0.000 0.000 0.299 63 H C 2.139 177.563 175.328 0.159 0.000 1.099 63 H CA 1.709 57.846 56.048 0.148 0.000 1.315 63 H CB -0.582 29.403 29.762 0.371 0.000 1.380 63 H HN 0.372 nan 8.280 nan 0.000 0.513 64 G N 0.451 109.320 108.800 0.116 0.000 2.469 64 G HA2 -0.313 3.648 3.960 0.000 0.000 0.220 64 G HA3 -0.313 3.648 3.960 0.000 0.000 0.220 64 G C 1.638 176.560 174.900 0.036 0.000 1.136 64 G CA 0.953 46.093 45.100 0.067 0.000 0.759 64 G HN 0.410 nan 8.290 nan 0.000 0.562 65 K N 0.281 120.697 120.400 0.026 0.000 2.097 65 K HA -0.059 4.261 4.320 0.000 0.000 0.206 65 K C 2.559 179.185 176.600 0.043 0.000 1.049 65 K CA 1.192 57.499 56.287 0.034 0.000 0.933 65 K CB -0.113 32.402 32.500 0.026 0.000 0.717 65 K HN 0.251 nan 8.250 nan 0.000 0.442 66 K N 0.467 120.860 120.400 -0.012 0.000 2.057 66 K HA -0.082 4.238 4.320 0.000 0.000 0.206 66 K C 2.090 178.708 176.600 0.030 0.000 1.050 66 K CA 1.064 57.343 56.287 -0.015 0.000 0.935 66 K CB -0.071 32.370 32.500 -0.098 0.000 0.715 66 K HN -0.073 nan 8.250 nan 0.000 0.439 67 V N 1.742 121.659 119.914 0.006 0.000 2.287 67 V HA -0.249 3.871 4.120 0.000 0.000 0.248 67 V C 2.217 178.520 176.094 0.348 0.000 1.053 67 V CA 1.487 63.880 62.300 0.156 0.000 1.027 67 V CB -0.396 31.546 31.823 0.198 0.000 0.646 67 V HN 0.242 nan 8.190 nan 0.000 0.447 68 L N 1.152 122.562 121.223 0.312 0.000 2.079 68 L HA -0.073 4.267 4.340 0.000 0.000 0.210 68 L C 2.358 179.501 176.870 0.456 0.000 1.081 68 L CA 2.316 57.407 54.840 0.419 0.000 0.752 68 L CB -1.183 41.002 42.059 0.211 0.000 0.896 68 L HN 0.308 nan 8.230 nan 0.000 0.433 69 G N -1.371 107.597 108.800 0.279 0.000 2.418 69 G HA2 -0.261 3.700 3.960 0.000 0.000 0.217 69 G HA3 -0.261 3.700 3.960 0.000 0.000 0.217 69 G C 1.614 176.646 174.900 0.220 0.000 1.158 69 G CA 0.741 45.980 45.100 0.230 0.000 0.771 69 G HN 0.595 nan 8.290 nan 0.000 0.545 70 A N 0.232 123.169 122.820 0.195 0.000 1.933 70 A HA 0.135 4.455 4.320 0.000 0.000 0.218 70 A C 2.154 179.860 177.584 0.205 0.000 1.175 70 A CA 1.258 53.394 52.037 0.165 0.000 0.628 70 A CB -0.507 18.600 19.000 0.178 0.000 0.814 70 A HN 0.281 nan 8.150 nan 0.000 0.444 71 F N 0.668 120.776 119.950 0.264 0.000 2.134 71 F HA -0.132 4.395 4.527 0.000 0.000 0.299 71 F C 2.835 178.642 175.800 0.012 0.000 1.097 71 F CA 1.670 59.770 58.000 0.167 0.000 1.264 71 F CB -0.418 38.701 39.000 0.197 0.000 1.001 71 F HN 0.145 nan 8.300 nan 0.000 0.479 72 S N -0.205 115.698 115.700 0.339 0.000 2.368 72 S HA -0.197 4.273 4.470 0.000 0.000 0.225 72 S C 1.624 176.261 174.600 0.061 0.000 1.030 72 S CA 1.533 59.863 58.200 0.216 0.000 0.999 72 S CB -0.387 63.077 63.200 0.439 0.000 0.844 72 S HN 0.348 nan 8.310 nan 0.000 0.459 73 D N 1.120 121.564 120.400 0.074 0.000 2.144 73 D HA -0.034 4.606 4.640 0.000 0.000 0.199 73 D C 2.127 178.429 176.300 0.003 0.000 0.984 73 D CA 1.167 55.181 54.000 0.023 0.000 0.834 73 D CB -0.844 39.907 40.800 -0.083 0.000 0.955 73 D HN 0.458 nan 8.370 nan 0.000 0.465 74 G N 0.928 109.740 108.800 0.019 0.000 2.421 74 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 74 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 74 G C 1.745 176.642 174.900 -0.004 0.000 1.171 74 G CA 0.257 45.421 45.100 0.107 0.000 0.775 74 G HN 0.264 nan 8.290 nan 0.000 0.543 75 L N 0.678 121.830 121.223 -0.118 0.000 2.191 75 L HA -0.026 4.314 4.340 0.000 0.000 0.212 75 L C 3.108 179.859 176.870 -0.197 0.000 1.103 75 L CA 0.796 55.503 54.840 -0.220 0.000 0.769 75 L CB -0.163 41.630 42.059 -0.443 0.000 0.908 75 L HN 0.334 nan 8.230 nan 0.000 0.438 76 A N -2.181 120.505 122.820 -0.223 0.000 2.218 76 A HA -0.019 4.302 4.320 0.000 0.000 0.209 76 A C 0.874 178.055 177.584 -0.673 0.000 1.168 76 A CA 0.448 52.247 52.037 -0.397 0.000 0.804 76 A CB -0.176 18.568 19.000 -0.426 0.000 0.834 76 A HN 0.435 nan 8.150 nan 0.000 0.482 77 H N -0.589 118.428 119.070 -0.088 0.000 2.779 77 H HA 0.251 4.807 4.556 0.000 0.000 0.230 77 H C 0.638 175.929 175.328 -0.063 0.000 1.365 77 H CA -0.334 55.663 56.048 -0.086 0.000 1.086 77 H CB -0.082 29.603 29.762 -0.128 0.000 2.038 77 H HN 0.288 nan 8.280 nan 0.000 0.558 78 L N 0.299 121.524 121.223 0.003 0.000 2.261 78 L HA -0.208 4.132 4.340 0.000 0.000 0.216 78 L C 1.785 178.667 176.870 0.021 0.000 1.114 78 L CA 1.752 56.596 54.840 0.007 0.000 0.777 78 L CB -0.185 41.856 42.059 -0.028 0.000 0.910 78 L HN 0.345 nan 8.230 nan 0.000 0.440 79 D N -1.402 119.010 120.400 0.020 0.000 2.194 79 D HA -0.166 4.474 4.640 0.000 0.000 0.204 79 D C 1.118 177.425 176.300 0.010 0.000 0.964 79 D CA 0.605 54.612 54.000 0.012 0.000 0.846 79 D CB -0.205 40.599 40.800 0.007 0.000 0.962 79 D HN 0.161 nan 8.370 nan 0.000 0.490 80 N N -0.532 118.180 118.700 0.020 0.000 2.765 80 N HA 0.127 4.867 4.740 0.000 0.000 0.277 80 N C 0.001 175.491 175.510 -0.033 0.000 1.750 80 N CA -0.255 52.782 53.050 -0.021 0.000 0.827 80 N CB 0.366 38.820 38.487 -0.055 0.000 1.200 80 N HN -0.083 nan 8.380 nan 0.000 0.494 81 L N 0.992 122.228 121.223 0.021 0.000 2.027 81 L HA 0.035 4.375 4.340 0.000 0.000 0.206 81 L C 2.043 178.961 176.870 0.080 0.000 1.074 81 L CA 1.470 56.375 54.840 0.109 0.000 0.745 81 L CB -0.351 41.797 42.059 0.148 0.000 0.898 81 L HN 0.344 nan 8.230 nan 0.000 0.433 82 K N -0.367 120.012 120.400 -0.035 0.000 2.001 82 K HA -0.144 4.176 4.320 0.000 0.000 0.214 82 K C 2.058 178.556 176.600 -0.170 0.000 1.050 82 K CA 1.617 57.802 56.287 -0.169 0.000 0.934 82 K CB -1.385 30.910 32.500 -0.341 0.000 0.718 82 K HN 0.422 nan 8.250 nan 0.000 0.443 83 G N 0.764 109.462 108.800 -0.171 0.000 2.459 83 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 83 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 83 G C 1.603 176.368 174.900 -0.225 0.000 1.183 83 G CA 1.708 46.701 45.100 -0.179 0.000 0.776 83 G HN 0.311 nan 8.290 nan 0.000 0.552 84 T N 0.806 115.178 114.554 -0.303 0.000 2.737 84 T HA -0.113 4.237 4.350 0.000 0.000 0.269 84 T C 1.593 175.931 174.700 -0.604 0.000 1.040 84 T CA 1.142 62.933 62.100 -0.514 0.000 1.142 84 T CB -0.271 68.198 68.868 -0.666 0.000 0.861 84 T HN 0.250 nan 8.240 nan 0.000 0.456 85 F N 0.335 120.177 119.950 -0.180 0.000 2.664 85 F HA 0.556 5.083 4.527 0.000 0.000 0.303 85 F C 1.948 177.646 175.800 -0.170 0.000 1.092 85 F CA -0.798 57.087 58.000 -0.190 0.000 1.305 85 F CB -0.537 38.317 39.000 -0.243 0.000 1.054 85 F HN 0.064 nan 8.300 nan 0.000 0.565 86 A N 0.114 122.908 122.820 -0.044 0.000 1.873 86 A HA -0.232 4.088 4.320 0.000 0.000 0.218 86 A C 2.339 179.908 177.584 -0.026 0.000 1.193 86 A CA 2.723 54.730 52.037 -0.049 0.000 0.629 86 A CB -1.164 17.788 19.000 -0.080 0.000 0.826 86 A HN 0.313 nan 8.150 nan 0.000 0.447 87 T N 0.423 114.957 114.554 -0.033 0.000 2.674 87 T HA -0.096 4.254 4.350 0.000 0.000 0.265 87 T C 1.828 176.542 174.700 0.024 0.000 1.039 87 T CA 1.510 63.602 62.100 -0.013 0.000 1.150 87 T CB -0.448 68.407 68.868 -0.022 0.000 0.864 87 T HN 0.364 nan 8.240 nan 0.000 0.427 88 L N 0.923 122.181 121.223 0.059 0.000 2.127 88 L HA -0.130 4.210 4.340 0.000 0.000 0.211 88 L C 2.851 179.786 176.870 0.109 0.000 1.089 88 L CA 1.004 55.926 54.840 0.137 0.000 0.757 88 L CB -0.583 41.562 42.059 0.143 0.000 0.899 88 L HN 0.285 nan 8.230 nan 0.000 0.434 89 S N -0.405 115.287 115.700 -0.014 0.000 2.368 89 S HA -0.244 4.226 4.470 0.000 0.000 0.224 89 S C 1.953 176.507 174.600 -0.077 0.000 1.029 89 S CA 1.606 59.749 58.200 -0.095 0.000 0.988 89 S CB -0.071 63.070 63.200 -0.098 0.000 0.838 89 S HN 0.471 nan 8.310 nan 0.000 0.462 90 E N -0.018 120.153 120.200 -0.048 0.000 2.077 90 E HA -0.169 4.181 4.350 0.000 0.000 0.193 90 E C 2.101 178.663 176.600 -0.063 0.000 0.989 90 E CA 1.324 57.683 56.400 -0.067 0.000 0.800 90 E CB -0.260 29.416 29.700 -0.040 0.000 0.746 90 E HN 0.471 nan 8.360 nan 0.000 0.452 91 L N 0.620 121.837 121.223 -0.011 0.000 1.970 91 L HA -0.194 4.146 4.340 0.000 0.000 0.212 91 L C 2.002 178.821 176.870 -0.084 0.000 1.071 91 L CA 2.221 57.036 54.840 -0.042 0.000 0.751 91 L CB -0.706 41.343 42.059 -0.017 0.000 0.889 91 L HN 0.185 nan 8.230 nan 0.000 0.432 92 H N -1.803 117.239 119.070 -0.046 0.000 2.423 92 H HA -0.050 4.506 4.556 0.000 0.000 0.297 92 H C 2.137 177.471 175.328 0.010 0.000 1.075 92 H CA 1.726 57.796 56.048 0.036 0.000 1.342 92 H CB -0.339 29.520 29.762 0.163 0.000 1.395 92 H HN 0.425 nan 8.280 nan 0.000 0.530 93 C N -0.288 118.977 119.300 -0.059 0.000 2.684 93 C HA -0.001 4.459 4.460 0.000 0.000 0.283 93 C C 2.244 177.010 174.990 -0.372 0.000 1.346 93 C CA 0.225 59.014 59.018 -0.382 0.000 1.707 93 C CB -0.111 27.006 27.740 -1.039 0.000 2.137 93 C HN 0.566 nan 8.230 nan 0.000 0.544 94 D N 1.133 121.345 120.400 -0.313 0.000 2.178 94 D HA -0.092 4.549 4.640 0.000 0.000 0.201 94 D C 2.023 178.085 176.300 -0.396 0.000 0.980 94 D CA 1.222 55.060 54.000 -0.269 0.000 0.842 94 D CB -0.220 40.502 40.800 -0.130 0.000 0.948 94 D HN 0.597 nan 8.370 nan 0.000 0.472 95 K N -0.183 120.024 120.400 -0.321 0.000 2.216 95 K HA 0.199 4.519 4.320 0.000 0.000 0.207 95 K C 2.241 178.727 176.600 -0.191 0.000 1.041 95 K CA 0.059 56.218 56.287 -0.214 0.000 0.966 95 K CB 0.172 32.615 32.500 -0.096 0.000 0.955 95 K HN 0.018 nan 8.250 nan 0.000 0.468 96 L N 0.335 121.474 121.223 -0.141 0.000 2.341 96 L HA 0.044 4.384 4.340 0.000 0.000 0.214 96 L C -0.242 176.763 176.870 0.226 0.000 1.115 96 L CA 0.466 55.338 54.840 0.053 0.000 0.820 96 L CB -0.698 41.342 42.059 -0.031 0.000 0.944 96 L HN 0.377 nan 8.230 nan 0.000 0.452 97 H N -1.770 117.416 119.070 0.193 0.000 2.713 97 H HA -0.114 4.442 4.556 0.000 0.000 0.311 97 H C -0.204 175.268 175.328 0.240 0.000 1.175 97 H CA -0.069 56.135 56.048 0.260 0.000 1.143 97 H CB -2.105 27.777 29.762 0.199 0.000 1.434 97 H HN 0.022 nan 8.280 nan 0.000 0.418 98 V N 0.912 120.929 119.914 0.172 0.000 2.479 98 V HA -0.026 4.095 4.120 0.000 0.000 0.281 98 V C 1.083 177.071 176.094 -0.176 0.000 1.031 98 V CA 0.100 62.314 62.300 -0.143 0.000 1.038 98 V CB 0.967 32.582 31.823 -0.345 0.000 0.981 98 V HN 0.484 nan 8.190 nan 0.000 0.478 99 D N 7.894 128.193 120.400 -0.168 0.000 2.458 99 D HA 0.065 4.706 4.640 0.000 0.000 0.243 99 D C -0.955 175.057 176.300 -0.481 0.000 1.146 99 D CA -0.966 52.881 54.000 -0.255 0.000 0.877 99 D CB 1.182 41.894 40.800 -0.146 0.000 1.176 99 D HN 0.321 nan 8.370 nan 0.000 0.461 100 P HA -0.223 nan 4.420 nan 0.000 0.218 100 P C 0.983 178.146 177.300 -0.230 0.000 1.146 100 P CA 0.949 63.822 63.100 -0.380 0.000 0.813 100 P CB 0.277 32.002 31.700 0.042 0.000 0.778 101 E N 0.820 120.919 120.200 -0.168 0.000 2.160 101 E HA -0.175 4.175 4.350 0.000 0.000 0.195 101 E C 1.834 178.385 176.600 -0.081 0.000 0.991 101 E CA 1.327 57.680 56.400 -0.078 0.000 0.810 101 E CB -0.918 28.745 29.700 -0.063 0.000 0.742 101 E HN 0.164 nan 8.360 nan 0.000 0.466 102 N N -0.379 118.226 118.700 -0.158 0.000 2.244 102 N HA -0.120 4.621 4.740 0.000 0.000 0.183 102 N C 1.382 176.881 175.510 -0.017 0.000 1.016 102 N CA 0.904 53.895 53.050 -0.099 0.000 0.866 102 N CB -0.290 38.137 38.487 -0.100 0.000 0.980 102 N HN 0.225 nan 8.380 nan 0.000 0.430 103 F N 1.831 121.787 119.950 0.010 0.000 2.134 103 F HA -0.001 4.527 4.527 0.000 0.000 0.299 103 F C 2.398 178.208 175.800 0.017 0.000 1.097 103 F CA 0.660 58.656 58.000 -0.007 0.000 1.264 103 F CB -0.616 38.360 39.000 -0.041 0.000 1.001 103 F HN -0.034 nan 8.300 nan 0.000 0.479 104 R N 0.148 120.762 120.500 0.189 0.000 2.092 104 R HA -0.106 4.234 4.340 0.000 0.000 0.231 104 R C 2.239 178.585 176.300 0.075 0.000 1.119 104 R CA 1.166 57.339 56.100 0.122 0.000 0.970 104 R CB -0.762 29.586 30.300 0.080 0.000 0.864 104 R HN 0.328 nan 8.270 nan 0.000 0.440 105 L N 0.424 121.647 121.223 -0.001 0.000 2.046 105 L HA -0.194 4.146 4.340 0.000 0.000 0.208 105 L C 2.446 179.341 176.870 0.041 0.000 1.077 105 L CA 0.739 55.520 54.840 -0.099 0.000 0.747 105 L CB -0.468 41.321 42.059 -0.450 0.000 0.896 105 L HN 0.164 nan 8.230 nan 0.000 0.432 106 L N 0.324 121.608 121.223 0.101 0.000 2.046 106 L HA -0.063 4.277 4.340 0.000 0.000 0.208 106 L C 2.351 179.317 176.870 0.160 0.000 1.077 106 L CA 2.076 57.012 54.840 0.159 0.000 0.747 106 L CB -1.090 41.107 42.059 0.229 0.000 0.896 106 L HN 0.134 nan 8.230 nan 0.000 0.432 107 G N -0.752 108.166 108.800 0.196 0.000 2.418 107 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 107 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 107 G C 1.434 176.392 174.900 0.096 0.000 1.158 107 G CA 0.830 46.036 45.100 0.176 0.000 0.771 107 G HN 0.450 nan 8.290 nan 0.000 0.545 108 N N 0.217 118.979 118.700 0.105 0.000 2.244 108 N HA -0.063 4.678 4.740 0.000 0.000 0.183 108 N C 2.288 177.844 175.510 0.076 0.000 1.016 108 N CA 0.738 53.847 53.050 0.099 0.000 0.866 108 N CB -0.269 38.284 38.487 0.110 0.000 0.980 108 N HN 0.201 nan 8.380 nan 0.000 0.430 109 V N 1.674 121.639 119.914 0.085 0.000 2.307 109 V HA -0.137 3.983 4.120 0.000 0.000 0.245 109 V C 2.424 178.497 176.094 -0.034 0.000 1.045 109 V CA 0.964 63.295 62.300 0.053 0.000 1.024 109 V CB -0.473 31.405 31.823 0.092 0.000 0.651 109 V HN 0.312 nan 8.190 nan 0.000 0.449 110 L N -0.067 121.117 121.223 -0.064 0.000 2.013 110 L HA -0.212 4.128 4.340 0.000 0.000 0.212 110 L C 2.458 179.219 176.870 -0.181 0.000 1.073 110 L CA 1.889 56.629 54.840 -0.166 0.000 0.753 110 L CB -0.246 41.627 42.059 -0.309 0.000 0.890 110 L HN 0.218 nan 8.230 nan 0.000 0.432 111 V N -0.822 119.033 119.914 -0.099 0.000 2.407 111 V HA -0.352 3.769 4.120 0.000 0.000 0.248 111 V C 2.613 178.576 176.094 -0.219 0.000 1.055 111 V CA 1.913 64.154 62.300 -0.098 0.000 1.049 111 V CB -0.621 31.277 31.823 0.126 0.000 0.662 111 V HN 0.601 nan 8.190 nan 0.000 0.455 112 C N -0.773 118.460 119.300 -0.110 0.000 2.435 112 C HA -0.078 4.382 4.460 0.000 0.000 0.279 112 C C 2.724 177.618 174.990 -0.159 0.000 1.321 112 C CA 0.731 59.687 59.018 -0.104 0.000 1.752 112 C CB -0.760 26.950 27.740 -0.050 0.000 1.959 112 C HN 0.454 nan 8.230 nan 0.000 0.500 113 V N 0.895 120.694 119.914 -0.192 0.000 2.358 113 V HA -0.195 3.925 4.120 0.000 0.000 0.246 113 V C 2.332 178.224 176.094 -0.337 0.000 1.047 113 V CA 1.692 63.868 62.300 -0.207 0.000 1.035 113 V CB -0.612 31.053 31.823 -0.264 0.000 0.658 113 V HN 0.541 nan 8.190 nan 0.000 0.452 114 L N 0.210 121.152 121.223 -0.468 0.000 2.012 114 L HA -0.192 4.148 4.340 0.000 0.000 0.210 114 L C 2.781 179.315 176.870 -0.559 0.000 1.073 114 L CA 1.738 56.268 54.840 -0.517 0.000 0.748 114 L CB -0.879 40.706 42.059 -0.790 0.000 0.891 114 L HN 0.368 nan 8.230 nan 0.000 0.431 115 A N -1.082 121.207 122.820 -0.885 0.000 1.908 115 A HA -0.292 4.028 4.320 0.000 0.000 0.218 115 A C 2.251 179.803 177.584 -0.053 0.000 1.181 115 A CA 1.800 53.569 52.037 -0.445 0.000 0.627 115 A CB -1.058 17.826 19.000 -0.194 0.000 0.818 115 A HN 0.532 nan 8.150 nan 0.000 0.445 116 H N -1.409 117.580 119.070 -0.136 0.000 2.319 116 H HA -0.191 4.366 4.556 0.000 0.000 0.299 116 H C 2.045 177.360 175.328 -0.021 0.000 1.092 116 H CA 2.043 58.068 56.048 -0.038 0.000 1.302 116 H CB -0.132 29.633 29.762 0.005 0.000 1.373 116 H HN 0.750 nan 8.280 nan 0.000 0.497 117 H N -1.459 117.382 119.070 -0.382 0.000 2.372 117 H HA -0.081 4.475 4.556 0.000 0.000 0.301 117 H C 1.483 176.435 175.328 -0.627 0.000 1.065 117 H CA 0.947 56.627 56.048 -0.613 0.000 1.364 117 H CB 0.117 29.390 29.762 -0.817 0.000 1.406 117 H HN 0.332 nan 8.280 nan 0.000 0.521 118 F N 0.448 120.395 119.950 -0.004 0.000 2.749 118 F HA 0.180 4.707 4.527 0.000 0.000 0.300 118 F C 1.909 177.737 175.800 0.047 0.000 1.103 118 F CA 0.439 58.453 58.000 0.024 0.000 1.342 118 F CB -0.019 39.026 39.000 0.074 0.000 1.098 118 F HN 0.208 nan 8.300 nan 0.000 0.586 119 G N 2.074 110.965 108.800 0.152 0.000 2.652 119 G HA2 -0.483 3.477 3.960 0.000 0.000 0.318 119 G HA3 -0.483 3.477 3.960 0.000 0.000 0.318 119 G C 1.448 176.463 174.900 0.190 0.000 1.295 119 G CA 0.995 46.174 45.100 0.131 0.000 0.999 119 G HN 0.478 nan 8.290 nan 0.000 0.548 120 K N 0.657 121.136 120.400 0.133 0.000 2.286 120 K HA -0.093 4.228 4.320 0.000 0.000 0.203 120 K C 2.116 178.798 176.600 0.135 0.000 1.045 120 K CA 2.181 58.540 56.287 0.119 0.000 0.935 120 K CB -0.171 32.375 32.500 0.077 0.000 0.737 120 K HN 0.627 nan 8.250 nan 0.000 0.460 121 E N 0.329 120.635 120.200 0.176 0.000 2.268 121 E HA -0.134 4.216 4.350 0.000 0.000 0.195 121 E C -0.281 176.425 176.600 0.177 0.000 0.995 121 E CA 0.232 56.726 56.400 0.158 0.000 0.836 121 E CB 0.034 29.848 29.700 0.191 0.000 0.763 121 E HN 0.377 nan 8.360 nan 0.000 0.491 122 F N 2.621 122.623 119.950 0.087 0.000 2.626 122 F HA 0.107 4.634 4.527 0.000 0.000 0.353 122 F C 0.228 176.062 175.800 0.056 0.000 1.230 122 F CA -0.379 57.658 58.000 0.062 0.000 1.298 122 F CB -0.393 38.667 39.000 0.100 0.000 1.670 122 F HN -0.181 nan 8.300 nan 0.000 0.633 123 T N 1.668 116.156 114.554 -0.111 0.000 2.748 123 T HA 0.185 4.535 4.350 0.000 0.000 0.304 123 T C -1.618 172.960 174.700 -0.204 0.000 1.041 123 T CA -1.319 60.720 62.100 -0.103 0.000 1.033 123 T CB 1.053 69.882 68.868 -0.064 0.000 0.995 123 T HN 0.184 nan 8.240 nan 0.000 0.536 124 P HA 0.014 nan 4.420 nan 0.000 0.215 124 P C -1.497 175.726 177.300 -0.129 0.000 1.153 124 P CA 1.085 64.123 63.100 -0.104 0.000 0.853 124 P CB -1.018 30.656 31.700 -0.044 0.000 0.788 125 P HA -0.083 nan 4.420 nan 0.000 0.217 125 P C 1.565 178.788 177.300 -0.128 0.000 1.151 125 P CA 1.002 64.043 63.100 -0.097 0.000 0.828 125 P CB -0.371 31.286 31.700 -0.072 0.000 0.788 126 V N -0.008 119.798 119.914 -0.180 0.000 2.427 126 V HA -0.257 3.863 4.120 0.000 0.000 0.248 126 V C 2.682 178.625 176.094 -0.253 0.000 1.051 126 V CA 1.822 64.013 62.300 -0.181 0.000 1.048 126 V CB -1.191 30.504 31.823 -0.212 0.000 0.666 126 V HN 0.196 nan 8.190 nan 0.000 0.456 127 Q N 0.172 119.652 119.800 -0.533 0.000 2.050 127 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 127 Q C 2.282 178.250 176.000 -0.054 0.000 0.980 127 Q CA 2.049 57.591 55.803 -0.436 0.000 0.840 127 Q CB -0.298 28.224 28.738 -0.360 0.000 0.898 127 Q HN 0.606 nan 8.270 nan 0.000 0.424 128 A N 0.918 123.694 122.820 -0.074 0.000 1.908 128 A HA -0.190 4.130 4.320 0.000 0.000 0.218 128 A C 2.295 179.863 177.584 -0.026 0.000 1.181 128 A CA 1.933 53.952 52.037 -0.030 0.000 0.627 128 A CB -1.038 17.933 19.000 -0.050 0.000 0.818 128 A HN 0.594 nan 8.150 nan 0.000 0.445 129 A N -1.649 121.138 122.820 -0.055 0.000 1.877 129 A HA -0.086 4.234 4.320 0.000 0.000 0.216 129 A C 2.099 179.623 177.584 -0.100 0.000 1.186 129 A CA 1.576 53.551 52.037 -0.103 0.000 0.620 129 A CB -0.814 18.094 19.000 -0.153 0.000 0.822 129 A HN 0.573 nan 8.150 nan 0.000 0.443 130 Y N 0.295 120.592 120.300 -0.004 0.000 2.293 130 Y HA -0.186 4.365 4.550 0.000 0.000 0.291 130 Y C 2.795 178.740 175.900 0.074 0.000 1.137 130 Y CA 1.662 59.804 58.100 0.070 0.000 1.202 130 Y CB -0.018 38.562 38.460 0.201 0.000 0.990 130 Y HN 0.331 nan 8.280 nan 0.000 0.537 131 Q N 0.381 120.295 119.800 0.190 0.000 2.170 131 Q HA -0.176 4.165 4.340 0.000 0.000 0.203 131 Q C 1.956 178.008 176.000 0.087 0.000 0.976 131 Q CA 1.306 57.192 55.803 0.139 0.000 0.858 131 Q CB -0.240 28.560 28.738 0.102 0.000 0.907 131 Q HN 0.518 nan 8.270 nan 0.000 0.433 132 K N -0.027 120.396 120.400 0.039 0.000 2.057 132 K HA -0.065 4.256 4.320 0.000 0.000 0.206 132 K C 2.234 178.847 176.600 0.023 0.000 1.050 132 K CA 1.066 57.361 56.287 0.014 0.000 0.935 132 K CB -0.041 32.442 32.500 -0.028 0.000 0.715 132 K HN -0.034 nan 8.250 nan 0.000 0.439 133 V N 1.512 121.431 119.914 0.008 0.000 2.261 133 V HA -0.233 3.887 4.120 0.000 0.000 0.246 133 V C 2.393 178.548 176.094 0.102 0.000 1.047 133 V CA 2.019 64.329 62.300 0.017 0.000 1.015 133 V CB -0.532 31.254 31.823 -0.062 0.000 0.642 133 V HN 0.260 nan 8.190 nan 0.000 0.446 134 V N -0.908 119.106 119.914 0.167 0.000 2.626 134 V HA -0.069 4.051 4.120 0.000 0.000 0.252 134 V C 2.385 178.558 176.094 0.132 0.000 1.067 134 V CA 1.777 64.211 62.300 0.223 0.000 1.081 134 V CB -1.202 30.762 31.823 0.236 0.000 0.686 134 V HN 0.380 nan 8.190 nan 0.000 0.468 135 A N 1.335 124.214 122.820 0.097 0.000 1.929 135 A HA 0.149 4.469 4.320 0.000 0.000 0.216 135 A C 2.360 179.972 177.584 0.047 0.000 1.176 135 A CA 1.639 53.721 52.037 0.075 0.000 0.628 135 A CB -1.341 17.700 19.000 0.068 0.000 0.816 135 A HN 0.667 nan 8.150 nan 0.000 0.444 136 G N -0.569 108.252 108.800 0.035 0.000 2.402 136 G HA2 -0.067 3.893 3.960 0.000 0.000 0.216 136 G HA3 -0.067 3.893 3.960 0.000 0.000 0.216 136 G C 1.494 176.361 174.900 -0.054 0.000 1.162 136 G CA 1.153 46.263 45.100 0.017 0.000 0.777 136 G HN 0.281 nan 8.290 nan 0.000 0.539 137 V N 1.533 121.380 119.914 -0.111 0.000 2.295 137 V HA -0.134 3.987 4.120 0.000 0.000 0.246 137 V C 3.328 179.142 176.094 -0.466 0.000 1.049 137 V CA 2.075 64.130 62.300 -0.407 0.000 1.024 137 V CB -0.787 30.763 31.823 -0.455 0.000 0.648 137 V HN 0.464 nan 8.190 nan 0.000 0.447 138 A N 0.301 122.995 122.820 -0.210 0.000 1.933 138 A HA -0.282 4.039 4.320 0.000 0.000 0.218 138 A C 2.049 179.589 177.584 -0.074 0.000 1.175 138 A CA 2.279 54.238 52.037 -0.130 0.000 0.628 138 A CB -0.864 18.192 19.000 0.093 0.000 0.814 138 A HN 0.645 nan 8.150 nan 0.000 0.444 139 N N 0.279 118.979 118.700 0.001 0.000 2.084 139 N HA -0.105 4.635 4.740 0.000 0.000 0.190 139 N C 1.742 177.274 175.510 0.038 0.000 1.030 139 N CA 2.150 55.268 53.050 0.113 0.000 0.849 139 N CB -0.374 38.188 38.487 0.126 0.000 1.012 139 N HN 0.338 nan 8.380 nan 0.000 0.423 140 A N -0.087 122.687 122.820 -0.076 0.000 1.933 140 A HA -0.051 4.269 4.320 0.000 0.000 0.218 140 A C 2.146 179.607 177.584 -0.206 0.000 1.175 140 A CA 0.998 52.983 52.037 -0.088 0.000 0.628 140 A CB -0.775 18.203 19.000 -0.037 0.000 0.814 140 A HN 0.355 nan 8.150 nan 0.000 0.444 141 L N -0.768 120.173 121.223 -0.470 0.000 2.141 141 L HA -0.046 4.294 4.340 0.000 0.000 0.209 141 L C 2.619 179.214 176.870 -0.459 0.000 1.094 141 L CA 1.689 56.106 54.840 -0.705 0.000 0.763 141 L CB -0.361 40.824 42.059 -1.456 0.000 0.908 141 L HN 0.368 nan 8.230 nan 0.000 0.437 142 A N -2.597 120.108 122.820 -0.192 0.000 2.251 142 A HA -0.097 4.224 4.320 0.000 0.000 0.209 142 A C 2.040 179.353 177.584 -0.451 0.000 1.187 142 A CA 0.097 52.158 52.037 0.040 0.000 0.823 142 A CB -0.963 18.231 19.000 0.323 0.000 0.846 142 A HN 0.504 nan 8.150 nan 0.000 0.486 143 H N 0.942 119.739 119.070 -0.455 0.000 2.390 143 H HA -0.132 4.424 4.556 0.000 0.000 0.298 143 H C 1.092 176.239 175.328 -0.302 0.000 1.106 143 H CA 1.771 57.573 56.048 -0.411 0.000 1.297 143 H CB 0.210 29.878 29.762 -0.157 0.000 1.375 143 H HN 0.253 nan 8.280 nan 0.000 0.509 144 K N 0.449 120.674 120.400 -0.292 0.000 2.360 144 K HA -0.133 4.188 4.320 0.000 0.000 0.201 144 K C 1.526 177.979 176.600 -0.246 0.000 1.046 144 K CA 0.669 56.788 56.287 -0.280 0.000 0.945 144 K CB -0.328 31.996 32.500 -0.294 0.000 0.750 144 K HN 0.483 nan 8.250 nan 0.000 0.464 145 Y N -0.154 120.047 120.300 -0.166 0.000 2.511 145 Y HA 0.038 4.589 4.550 0.000 0.000 0.279 145 Y C 1.026 176.973 175.900 0.078 0.000 1.157 145 Y CA -0.199 57.880 58.100 -0.034 0.000 1.300 145 Y CB -0.150 38.325 38.460 0.024 0.000 1.052 145 Y HN 0.042 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.078 119.070 0.013 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.016 56.048 -0.054 0.000 1.023 146 H CB 0.000 29.697 29.762 -0.109 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496