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 1qsh_1_D 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 0.000 176.097 176.094 0.004 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 1 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 2 H N 4.925 123.967 119.070 -0.046 0.000 2.761 2 H HA 0.677 5.240 4.556 0.011 0.000 0.284 2 H C -1.613 173.686 175.328 -0.047 0.000 1.105 2 H CA -0.382 55.640 56.048 -0.043 0.000 1.352 2 H CB 1.231 30.973 29.762 -0.033 0.000 1.423 2 H HN 0.729 nan 8.280 nan 0.000 0.464 3 L N 4.744 125.655 121.223 -0.520 0.000 2.334 3 L HA 0.197 4.544 4.340 0.011 0.000 0.276 3 L C 0.919 177.473 176.870 -0.527 0.000 1.014 3 L CA -0.888 53.676 54.840 -0.460 0.000 0.815 3 L CB 2.151 44.056 42.059 -0.257 0.000 1.268 3 L HN 0.687 nan 8.230 nan 0.000 0.428 4 T N -0.776 113.545 114.554 -0.389 0.000 2.813 4 T HA 0.204 4.560 4.350 0.011 0.000 0.297 4 T C -1.873 172.742 174.700 -0.142 0.000 1.036 4 T CA -1.367 60.602 62.100 -0.218 0.000 1.044 4 T CB 1.172 69.971 68.868 -0.115 0.000 0.993 4 T HN 0.334 nan 8.240 nan 0.000 0.535 5 P HA -0.194 nan 4.420 nan 0.000 0.216 5 P C 1.705 178.965 177.300 -0.066 0.000 1.157 5 P CA 1.364 64.426 63.100 -0.063 0.000 0.880 5 P CB 0.006 31.684 31.700 -0.036 0.000 0.791 6 E N 0.450 120.615 120.200 -0.059 0.000 2.085 6 E HA -0.219 4.138 4.350 0.011 0.000 0.194 6 E C 1.799 178.359 176.600 -0.067 0.000 0.994 6 E CA 1.443 57.812 56.400 -0.052 0.000 0.801 6 E CB -1.223 28.453 29.700 -0.040 0.000 0.743 6 E HN 0.445 nan 8.360 nan 0.000 0.453 7 E N 1.062 121.207 120.200 -0.092 0.000 2.072 7 E HA -0.124 4.232 4.350 0.011 0.000 0.191 7 E C 2.155 178.676 176.600 -0.132 0.000 0.985 7 E CA 0.951 57.283 56.400 -0.113 0.000 0.801 7 E CB -0.103 29.512 29.700 -0.142 0.000 0.750 7 E HN 0.214 nan 8.360 nan 0.000 0.452 8 K N 0.909 121.230 120.400 -0.132 0.000 2.026 8 K HA -0.150 4.177 4.320 0.011 0.000 0.208 8 K C 2.416 178.959 176.600 -0.095 0.000 1.048 8 K CA 1.434 57.642 56.287 -0.132 0.000 0.929 8 K CB -0.146 32.284 32.500 -0.118 0.000 0.713 8 K HN -0.070 nan 8.250 nan 0.000 0.439 9 S N -0.149 115.510 115.700 -0.068 0.000 2.370 9 S HA -0.178 4.299 4.470 0.011 0.000 0.226 9 S C 1.922 176.510 174.600 -0.021 0.000 1.033 9 S CA 1.389 59.566 58.200 -0.038 0.000 1.011 9 S CB -0.378 62.803 63.200 -0.031 0.000 0.852 9 S HN 0.491 nan 8.310 nan 0.000 0.457 10 A N 0.658 123.461 122.820 -0.029 0.000 1.877 10 A HA -0.017 4.309 4.320 0.011 0.000 0.216 10 A C 2.361 179.977 177.584 0.054 0.000 1.186 10 A CA 1.829 53.868 52.037 0.004 0.000 0.620 10 A CB -1.110 17.879 19.000 -0.018 0.000 0.822 10 A HN 0.439 nan 8.150 nan 0.000 0.443 11 V N -0.312 119.568 119.914 -0.057 0.000 2.295 11 V HA -0.236 3.891 4.120 0.011 0.000 0.246 11 V C 2.788 178.924 176.094 0.071 0.000 1.049 11 V CA 2.554 64.764 62.300 -0.150 0.000 1.024 11 V CB -1.202 30.360 31.823 -0.436 0.000 0.648 11 V HN 0.620 nan 8.190 nan 0.000 0.447 12 T N 0.229 114.796 114.554 0.021 0.000 2.708 12 T HA -0.149 4.208 4.350 0.011 0.000 0.266 12 T C 2.061 176.843 174.700 0.138 0.000 1.037 12 T CA 1.610 63.759 62.100 0.081 0.000 1.146 12 T CB -0.467 68.409 68.868 0.014 0.000 0.865 12 T HN 0.566 nan 8.240 nan 0.000 0.435 13 A N 1.267 124.141 122.820 0.090 0.000 1.883 13 A HA -0.063 4.264 4.320 0.011 0.000 0.217 13 A C 2.268 179.897 177.584 0.076 0.000 1.186 13 A CA 1.531 53.610 52.037 0.070 0.000 0.624 13 A CB -0.945 18.078 19.000 0.038 0.000 0.822 13 A HN 0.411 nan 8.150 nan 0.000 0.444 14 L N -1.346 119.942 121.223 0.108 0.000 2.046 14 L HA -0.129 4.218 4.340 0.011 0.000 0.208 14 L C 2.308 179.240 176.870 0.104 0.000 1.077 14 L CA 1.770 56.612 54.840 0.003 0.000 0.747 14 L CB -0.505 41.596 42.059 0.070 0.000 0.896 14 L HN 0.675 nan 8.230 nan 0.000 0.432 15 W N 0.176 121.538 121.300 0.103 0.000 2.392 15 W HA -0.156 4.510 4.660 0.010 0.000 0.279 15 W C 1.956 178.528 176.519 0.089 0.000 1.225 15 W CA 1.055 58.483 57.345 0.138 0.000 1.233 15 W CB -0.244 29.321 29.460 0.176 0.000 1.122 15 W HN 0.409 nan 8.180 nan 0.000 0.561 16 G N 0.598 109.493 108.800 0.158 0.000 2.448 16 G HA2 -0.281 3.685 3.960 0.011 0.000 0.219 16 G HA3 -0.281 3.685 3.960 0.011 0.000 0.219 16 G C 1.420 176.327 174.900 0.013 0.000 1.127 16 G CA 0.740 45.882 45.100 0.070 0.000 0.766 16 G HN 0.268 nan 8.290 nan 0.000 0.552 17 K N -0.316 120.092 120.400 0.013 0.000 2.393 17 K HA 0.237 4.564 4.320 0.011 0.000 0.193 17 K C 0.125 176.802 176.600 0.128 0.000 1.026 17 K CA -0.300 56.047 56.287 0.100 0.000 1.064 17 K CB 0.949 33.564 32.500 0.192 0.000 0.833 17 K HN 0.118 nan 8.250 nan 0.000 0.521 18 V N 2.952 122.807 119.914 -0.098 0.000 2.530 18 V HA 0.015 4.141 4.120 0.011 0.000 0.282 18 V C 0.138 176.044 176.094 -0.313 0.000 1.048 18 V CA -0.772 61.360 62.300 -0.281 0.000 0.997 18 V CB 1.001 32.327 31.823 -0.829 0.000 0.987 18 V HN 0.253 nan 8.190 nan 0.000 0.477 19 N N 4.756 123.294 118.700 -0.269 0.000 2.521 19 N HA 0.115 4.862 4.740 0.011 0.000 0.236 19 N C 0.776 176.152 175.510 -0.223 0.000 1.067 19 N CA -0.030 52.899 53.050 -0.201 0.000 0.939 19 N CB 1.526 39.916 38.487 -0.160 0.000 1.201 19 N HN 0.389 nan 8.380 nan 0.000 0.511 20 V N 2.979 122.778 119.914 -0.191 0.000 2.332 20 V HA -0.259 3.868 4.120 0.011 0.000 0.248 20 V C 1.499 177.557 176.094 -0.059 0.000 1.055 20 V CA 1.760 63.994 62.300 -0.111 0.000 1.038 20 V CB -0.306 31.526 31.823 0.015 0.000 0.651 20 V HN 0.581 nan 8.190 nan 0.000 0.450 21 D N -0.179 120.190 120.400 -0.052 0.000 2.087 21 D HA -0.185 4.461 4.640 0.011 0.000 0.192 21 D C 2.223 178.487 176.300 -0.060 0.000 0.993 21 D CA 1.487 55.465 54.000 -0.036 0.000 0.828 21 D CB -0.273 40.510 40.800 -0.028 0.000 0.968 21 D HN 0.404 nan 8.370 nan 0.000 0.448 22 E N 0.225 120.369 120.200 -0.093 0.000 2.051 22 E HA -0.088 4.268 4.350 0.011 0.000 0.192 22 E C 2.291 178.807 176.600 -0.140 0.000 0.991 22 E CA 0.276 56.609 56.400 -0.113 0.000 0.799 22 E CB -0.330 29.291 29.700 -0.131 0.000 0.748 22 E HN 0.040 nan 8.360 nan 0.000 0.449 23 V N 0.121 119.920 119.914 -0.192 0.000 2.343 23 V HA -0.198 3.929 4.120 0.011 0.000 0.247 23 V C 2.183 178.211 176.094 -0.109 0.000 1.051 23 V CA 1.939 64.120 62.300 -0.199 0.000 1.036 23 V CB -1.025 30.632 31.823 -0.277 0.000 0.654 23 V HN 0.430 nan 8.190 nan 0.000 0.451 24 G N 0.128 108.884 108.800 -0.072 0.000 2.459 24 G HA2 -0.185 3.781 3.960 0.011 0.000 0.217 24 G HA3 -0.185 3.781 3.960 0.011 0.000 0.217 24 G C 1.658 176.538 174.900 -0.034 0.000 1.183 24 G CA 0.977 46.058 45.100 -0.031 0.000 0.776 24 G HN 0.577 nan 8.290 nan 0.000 0.552 25 G N 0.163 108.941 108.800 -0.037 0.000 2.440 25 G HA2 -0.175 3.791 3.960 0.011 0.000 0.218 25 G HA3 -0.175 3.791 3.960 0.011 0.000 0.218 25 G C 1.651 176.529 174.900 -0.038 0.000 1.154 25 G CA 1.153 46.236 45.100 -0.028 0.000 0.767 25 G HN 0.406 nan 8.290 nan 0.000 0.552 26 E N 0.548 120.717 120.200 -0.052 0.000 2.047 26 E HA -0.071 4.286 4.350 0.011 0.000 0.191 26 E C 3.007 179.577 176.600 -0.050 0.000 0.987 26 E CA 1.013 57.382 56.400 -0.052 0.000 0.799 26 E CB -0.283 29.382 29.700 -0.059 0.000 0.752 26 E HN 0.320 nan 8.360 nan 0.000 0.449 27 A N 1.158 123.946 122.820 -0.053 0.000 1.877 27 A HA -0.179 4.147 4.320 0.011 0.000 0.216 27 A C 2.227 179.792 177.584 -0.031 0.000 1.186 27 A CA 1.244 53.253 52.037 -0.046 0.000 0.620 27 A CB -0.683 18.282 19.000 -0.058 0.000 0.822 27 A HN 0.256 nan 8.150 nan 0.000 0.443 28 L N 0.037 121.243 121.223 -0.029 0.000 2.046 28 L HA -0.025 4.322 4.340 0.011 0.000 0.208 28 L C 2.458 179.296 176.870 -0.053 0.000 1.077 28 L CA 2.183 57.006 54.840 -0.028 0.000 0.747 28 L CB -0.955 41.094 42.059 -0.017 0.000 0.896 28 L HN 0.332 nan 8.230 nan 0.000 0.432 29 G N -0.956 107.814 108.800 -0.049 0.000 2.446 29 G HA2 -0.271 3.695 3.960 0.011 0.000 0.217 29 G HA3 -0.271 3.695 3.960 0.011 0.000 0.217 29 G C 1.775 176.638 174.900 -0.063 0.000 1.168 29 G CA 0.800 45.868 45.100 -0.054 0.000 0.771 29 G HN 0.363 nan 8.290 nan 0.000 0.551 30 R N -0.587 119.877 120.500 -0.060 0.000 2.092 30 R HA 0.051 4.397 4.340 0.011 0.000 0.231 30 R C 2.514 178.771 176.300 -0.072 0.000 1.119 30 R CA 0.949 57.003 56.100 -0.078 0.000 0.970 30 R CB -0.474 29.781 30.300 -0.075 0.000 0.864 30 R HN 0.377 nan 8.270 nan 0.000 0.440 31 L N 1.220 122.431 121.223 -0.021 0.000 2.012 31 L HA -0.180 4.166 4.340 0.011 0.000 0.210 31 L C 1.902 178.757 176.870 -0.025 0.000 1.073 31 L CA 1.747 56.612 54.840 0.042 0.000 0.748 31 L CB -0.291 41.803 42.059 0.059 0.000 0.891 31 L HN 0.134 nan 8.230 nan 0.000 0.431 32 L N -1.767 119.424 121.223 -0.054 0.000 2.201 32 L HA -0.150 4.196 4.340 0.011 0.000 0.212 32 L C 2.278 179.085 176.870 -0.105 0.000 1.105 32 L CA 0.593 55.392 54.840 -0.068 0.000 0.775 32 L CB -0.592 41.427 42.059 -0.067 0.000 0.913 32 L HN 0.174 nan 8.230 nan 0.000 0.440 33 V N -0.982 118.858 119.914 -0.123 0.000 2.331 33 V HA -0.144 3.982 4.120 0.011 0.000 0.242 33 V C 2.345 178.300 176.094 -0.231 0.000 1.034 33 V CA 1.090 63.305 62.300 -0.142 0.000 1.027 33 V CB 0.141 31.894 31.823 -0.118 0.000 0.667 33 V HN 0.141 nan 8.190 nan 0.000 0.457 34 V N -1.267 118.443 119.914 -0.340 0.000 2.427 34 V HA -0.149 3.978 4.120 0.011 0.000 0.248 34 V C 0.843 176.380 176.094 -0.927 0.000 1.051 34 V CA 1.434 63.355 62.300 -0.633 0.000 1.048 34 V CB -0.640 30.718 31.823 -0.775 0.000 0.666 34 V HN 0.619 nan 8.190 nan 0.000 0.456 35 Y N 0.193 120.217 120.300 -0.459 0.000 2.837 35 Y HA 0.394 4.951 4.550 0.011 0.000 0.356 35 Y C -1.666 173.668 175.900 -0.944 0.000 1.035 35 Y CA -3.072 54.368 58.100 -1.099 0.000 1.165 35 Y CB 0.263 38.063 38.460 -1.099 0.000 1.147 35 Y HN 0.152 nan 8.280 nan 0.000 0.628 36 P HA -0.201 nan 4.420 nan 0.000 0.220 36 P C 1.144 178.451 177.300 0.012 0.000 1.144 36 P CA 1.566 64.595 63.100 -0.119 0.000 0.800 36 P CB -0.073 31.634 31.700 0.011 0.000 0.772 37 W N 0.902 122.248 121.300 0.076 0.000 2.525 37 W HA -0.061 4.605 4.660 0.010 0.000 0.259 37 W C 1.603 178.135 176.519 0.022 0.000 1.253 37 W CA 1.452 58.813 57.345 0.027 0.000 1.262 37 W CB -2.433 27.041 29.460 0.023 0.000 1.122 37 W HN -0.051 nan 8.180 nan 0.000 0.607 38 T N -1.604 112.901 114.554 -0.082 0.000 3.007 38 T HA -0.171 4.185 4.350 0.011 0.000 0.270 38 T C 1.509 176.339 174.700 0.217 0.000 1.107 38 T CA 1.432 63.602 62.100 0.116 0.000 1.118 38 T CB -0.540 68.377 68.868 0.082 0.000 0.889 38 T HN 0.473 nan 8.240 nan 0.000 0.506 39 Q N 1.006 120.879 119.800 0.122 0.000 2.364 39 Q HA -0.079 4.268 4.340 0.011 0.000 0.209 39 Q C 2.546 178.565 176.000 0.032 0.000 0.977 39 Q CA 0.974 56.874 55.803 0.161 0.000 0.885 39 Q CB -0.288 28.500 28.738 0.085 0.000 0.941 39 Q HN 0.759 nan 8.270 nan 0.000 0.464 40 R N -0.000 120.398 120.500 -0.170 0.000 2.200 40 R HA -0.143 4.204 4.340 0.011 0.000 0.234 40 R C 1.013 176.972 176.300 -0.569 0.000 1.127 40 R CA 1.394 57.260 56.100 -0.389 0.000 0.989 40 R CB -0.426 29.545 30.300 -0.548 0.000 0.869 40 R HN 0.228 nan 8.270 nan 0.000 0.459 41 F N -0.281 119.481 119.950 -0.313 0.000 2.797 41 F HA 0.233 4.765 4.527 0.009 0.000 0.302 41 F C 0.410 175.564 175.800 -1.077 0.000 1.130 41 F CA 0.063 57.629 58.000 -0.724 0.000 1.387 41 F CB 0.367 38.751 39.000 -1.026 0.000 1.107 41 F HN -0.108 nan 8.300 nan 0.000 0.577 42 F N -0.528 119.307 119.950 -0.190 0.000 2.818 42 F HA 0.243 4.776 4.527 0.010 0.000 0.369 42 F C 1.310 177.004 175.800 -0.176 0.000 1.327 42 F CA -0.445 57.279 58.000 -0.460 0.000 1.211 42 F CB 0.048 38.636 39.000 -0.685 0.000 1.036 42 F HN -0.176 nan 8.300 nan 0.000 0.510 43 E N 0.296 120.507 120.200 0.019 0.000 2.204 43 E HA -0.156 4.201 4.350 0.011 0.000 0.195 43 E C 2.058 178.740 176.600 0.137 0.000 0.990 43 E CA 1.452 57.891 56.400 0.065 0.000 0.821 43 E CB -0.051 29.661 29.700 0.020 0.000 0.750 43 E HN 0.417 nan 8.360 nan 0.000 0.477 44 S N -0.872 114.949 115.700 0.202 0.000 2.575 44 S HA 0.120 4.597 4.470 0.011 0.000 0.215 44 S C 1.479 176.314 174.600 0.392 0.000 0.966 44 S CA -0.344 58.007 58.200 0.251 0.000 0.911 44 S CB -0.554 62.776 63.200 0.216 0.000 0.780 44 S HN 0.148 nan 8.310 nan 0.000 0.514 45 F N 2.413 122.424 119.950 0.101 0.000 2.748 45 F HA 0.288 4.819 4.527 0.008 0.000 0.299 45 F C 1.914 177.741 175.800 0.046 0.000 1.154 45 F CA 0.203 58.251 58.000 0.080 0.000 1.446 45 F CB -0.006 39.050 39.000 0.094 0.000 1.112 45 F HN 0.591 nan 8.300 nan 0.000 0.584 46 G N 0.513 109.437 108.800 0.208 0.000 2.466 46 G HA2 -0.284 3.682 3.960 0.011 0.000 0.218 46 G HA3 -0.284 3.682 3.960 0.011 0.000 0.218 46 G C -1.102 173.860 174.900 0.104 0.000 1.237 46 G CA -0.429 44.738 45.100 0.112 0.000 0.954 46 G HN 0.142 nan 8.290 nan 0.000 0.580 47 D N 0.933 121.374 120.400 0.068 0.000 2.358 47 D HA 0.483 5.130 4.640 0.011 0.000 0.258 47 D C 1.133 177.465 176.300 0.054 0.000 1.223 47 D CA 0.170 54.201 54.000 0.052 0.000 0.886 47 D CB 0.179 40.998 40.800 0.031 0.000 1.120 47 D HN 0.492 nan 8.370 nan 0.000 0.482 48 L N 3.059 124.314 121.223 0.052 0.000 3.366 48 L HA 0.097 4.444 4.340 0.011 0.000 0.304 48 L C 1.813 178.698 176.870 0.024 0.000 1.292 48 L CA -0.192 54.673 54.840 0.041 0.000 1.012 48 L CB 0.218 42.312 42.059 0.059 0.000 1.414 48 L HN 0.369 nan 8.230 nan 0.000 0.603 49 S N -1.013 114.700 115.700 0.021 0.000 2.383 49 S HA -0.051 4.426 4.470 0.011 0.000 0.227 49 S C 1.085 175.688 174.600 0.005 0.000 1.026 49 S CA 1.077 59.285 58.200 0.014 0.000 0.981 49 S CB -0.318 62.891 63.200 0.015 0.000 0.818 49 S HN 0.486 nan 8.310 nan 0.000 0.472 50 T N -2.785 111.768 114.554 -0.000 0.000 2.906 50 T HA 0.611 4.967 4.350 0.011 0.000 0.295 50 T C -2.684 172.007 174.700 -0.016 0.000 1.075 50 T CA -1.912 60.183 62.100 -0.009 0.000 1.005 50 T CB 1.600 70.463 68.868 -0.008 0.000 1.136 50 T HN -0.182 nan 8.240 nan 0.000 0.498 51 P HA -0.086 nan 4.420 nan 0.000 0.216 51 P C 1.079 178.362 177.300 -0.028 0.000 1.153 51 P CA 1.099 64.177 63.100 -0.035 0.000 0.858 51 P CB 0.053 31.727 31.700 -0.044 0.000 0.789 52 D N -0.884 119.503 120.400 -0.022 0.000 2.144 52 D HA -0.102 4.545 4.640 0.011 0.000 0.200 52 D C 1.947 178.239 176.300 -0.013 0.000 0.978 52 D CA 1.458 55.447 54.000 -0.018 0.000 0.833 52 D CB -0.337 40.454 40.800 -0.015 0.000 0.961 52 D HN 0.091 nan 8.370 nan 0.000 0.470 53 A N 0.892 123.707 122.820 -0.008 0.000 1.898 53 A HA -0.107 4.219 4.320 0.011 0.000 0.216 53 A C 2.570 180.154 177.584 0.000 0.000 1.181 53 A CA 0.957 52.994 52.037 -0.001 0.000 0.620 53 A CB -0.708 18.295 19.000 0.006 0.000 0.819 53 A HN 0.103 nan 8.150 nan 0.000 0.442 54 V N 0.327 120.238 119.914 -0.005 0.000 2.261 54 V HA -0.303 3.824 4.120 0.011 0.000 0.246 54 V C 2.720 178.807 176.094 -0.013 0.000 1.047 54 V CA 2.127 64.423 62.300 -0.006 0.000 1.015 54 V CB -0.706 31.104 31.823 -0.022 0.000 0.642 54 V HN 0.521 nan 8.190 nan 0.000 0.446 55 M N 0.538 120.125 119.600 -0.022 0.000 2.159 55 M HA -0.066 4.421 4.480 0.011 0.000 0.263 55 M C 2.138 178.427 176.300 -0.019 0.000 1.063 55 M CA 2.082 57.367 55.300 -0.025 0.000 1.110 55 M CB -1.679 30.904 32.600 -0.029 0.000 1.374 55 M HN 0.456 nan 8.290 nan 0.000 0.411 56 G N 0.163 108.954 108.800 -0.016 0.000 2.985 56 G HA2 -0.082 3.885 3.960 0.011 0.000 0.209 56 G HA3 -0.082 3.885 3.960 0.011 0.000 0.209 56 G C 0.603 175.494 174.900 -0.015 0.000 1.165 56 G CA -0.248 44.843 45.100 -0.016 0.000 0.776 56 G HN 0.388 nan 8.290 nan 0.000 0.541 57 N N 1.486 120.180 118.700 -0.010 0.000 2.452 57 N HA 0.086 4.833 4.740 0.011 0.000 0.266 57 N C -1.079 174.411 175.510 -0.033 0.000 1.209 57 N CA -1.557 51.486 53.050 -0.011 0.000 0.929 57 N CB 2.136 40.633 38.487 0.016 0.000 1.063 57 N HN -0.027 nan 8.380 nan 0.000 0.472 58 P HA -0.098 nan 4.420 nan 0.000 0.218 58 P C 0.585 177.812 177.300 -0.121 0.000 1.149 58 P CA 1.385 64.444 63.100 -0.068 0.000 0.817 58 P CB 0.446 32.109 31.700 -0.062 0.000 0.785 59 K N -0.473 119.799 120.400 -0.215 0.000 2.217 59 K HA -0.006 4.320 4.320 0.011 0.000 0.202 59 K C 2.070 178.464 176.600 -0.344 0.000 1.051 59 K CA 0.666 56.660 56.287 -0.488 0.000 0.952 59 K CB -0.493 31.424 32.500 -0.973 0.000 0.736 59 K HN -0.033 nan 8.250 nan 0.000 0.453 60 V N 1.766 121.638 119.914 -0.069 0.000 2.307 60 V HA -0.247 3.880 4.120 0.011 0.000 0.245 60 V C 1.995 178.130 176.094 0.068 0.000 1.045 60 V CA 1.679 64.047 62.300 0.112 0.000 1.024 60 V CB -0.312 31.552 31.823 0.069 0.000 0.651 60 V HN 0.261 nan 8.190 nan 0.000 0.449 61 K N 0.208 120.612 120.400 0.008 0.000 2.057 61 K HA -0.150 4.176 4.320 0.011 0.000 0.207 61 K C 2.315 178.927 176.600 0.019 0.000 1.049 61 K CA 1.499 57.788 56.287 0.002 0.000 0.931 61 K CB -0.434 32.056 32.500 -0.018 0.000 0.714 61 K HN 0.473 nan 8.250 nan 0.000 0.440 62 A N 0.935 123.761 122.820 0.010 0.000 1.877 62 A HA -0.236 4.090 4.320 0.011 0.000 0.216 62 A C 1.976 179.628 177.584 0.114 0.000 1.186 62 A CA 1.882 53.938 52.037 0.032 0.000 0.620 62 A CB -0.776 18.218 19.000 -0.009 0.000 0.822 62 A HN 0.347 nan 8.150 nan 0.000 0.443 63 H N -0.405 118.706 119.070 0.068 0.000 2.357 63 H HA 0.004 4.567 4.556 0.012 0.000 0.301 63 H C 2.208 177.623 175.328 0.144 0.000 1.082 63 H CA 1.633 57.791 56.048 0.184 0.000 1.342 63 H CB -0.619 29.381 29.762 0.397 0.000 1.389 63 H HN 0.353 nan 8.280 nan 0.000 0.511 64 G N 0.395 109.240 108.800 0.076 0.000 2.442 64 G HA2 -0.343 3.624 3.960 0.011 0.000 0.219 64 G HA3 -0.343 3.624 3.960 0.011 0.000 0.219 64 G C 1.723 176.618 174.900 -0.009 0.000 1.141 64 G CA 0.933 46.032 45.100 -0.002 0.000 0.763 64 G HN 0.462 nan 8.290 nan 0.000 0.554 65 K N 0.555 120.963 120.400 0.013 0.000 2.057 65 K HA -0.087 4.239 4.320 0.011 0.000 0.207 65 K C 2.410 179.036 176.600 0.043 0.000 1.049 65 K CA 1.601 57.904 56.287 0.027 0.000 0.931 65 K CB -0.203 32.313 32.500 0.028 0.000 0.714 65 K HN 0.283 nan 8.250 nan 0.000 0.440 66 K N 0.277 120.691 120.400 0.024 0.000 2.026 66 K HA -0.114 4.213 4.320 0.011 0.000 0.208 66 K C 1.847 178.462 176.600 0.025 0.000 1.048 66 K CA 1.528 57.835 56.287 0.033 0.000 0.929 66 K CB -0.002 32.526 32.500 0.046 0.000 0.713 66 K HN 0.013 nan 8.250 nan 0.000 0.439 67 V N 0.970 120.842 119.914 -0.070 0.000 2.307 67 V HA -0.209 3.917 4.120 0.011 0.000 0.245 67 V C 2.209 178.384 176.094 0.135 0.000 1.045 67 V CA 1.472 63.773 62.300 0.002 0.000 1.024 67 V CB -0.394 31.377 31.823 -0.086 0.000 0.651 67 V HN 0.311 nan 8.190 nan 0.000 0.449 68 L N 0.928 122.229 121.223 0.130 0.000 2.275 68 L HA 0.044 4.391 4.340 0.011 0.000 0.215 68 L C 2.278 179.367 176.870 0.365 0.000 1.119 68 L CA 1.859 56.853 54.840 0.257 0.000 0.790 68 L CB -0.975 41.199 42.059 0.190 0.000 0.919 68 L HN 0.307 nan 8.230 nan 0.000 0.443 69 G N -1.340 107.603 108.800 0.238 0.000 2.402 69 G HA2 -0.220 3.746 3.960 0.011 0.000 0.216 69 G HA3 -0.220 3.746 3.960 0.011 0.000 0.216 69 G C 1.617 176.660 174.900 0.239 0.000 1.162 69 G CA 0.630 45.864 45.100 0.223 0.000 0.777 69 G HN 0.512 nan 8.290 nan 0.000 0.539 70 A N 0.281 123.245 122.820 0.239 0.000 1.930 70 A HA 0.132 4.458 4.320 0.011 0.000 0.217 70 A C 2.140 179.945 177.584 0.368 0.000 1.175 70 A CA 1.382 53.573 52.037 0.257 0.000 0.627 70 A CB -0.525 18.638 19.000 0.272 0.000 0.815 70 A HN 0.389 nan 8.150 nan 0.000 0.443 71 F N 1.486 121.579 119.950 0.239 0.000 2.095 71 F HA -0.208 4.325 4.527 0.010 0.000 0.298 71 F C 2.528 178.401 175.800 0.120 0.000 1.104 71 F CA 2.019 60.136 58.000 0.194 0.000 1.232 71 F CB -0.258 38.799 39.000 0.095 0.000 0.987 71 F HN 0.209 nan 8.300 nan 0.000 0.475 72 S N 0.326 116.197 115.700 0.285 0.000 2.370 72 S HA -0.229 4.247 4.470 0.011 0.000 0.226 72 S C 1.519 176.117 174.600 -0.004 0.000 1.033 72 S CA 1.540 59.850 58.200 0.184 0.000 1.011 72 S CB -0.554 62.961 63.200 0.524 0.000 0.852 72 S HN 0.479 nan 8.310 nan 0.000 0.457 73 D N 1.196 121.621 120.400 0.043 0.000 2.178 73 D HA -0.042 4.605 4.640 0.011 0.000 0.201 73 D C 2.096 178.352 176.300 -0.074 0.000 0.980 73 D CA 1.178 55.171 54.000 -0.012 0.000 0.842 73 D CB -0.834 39.965 40.800 -0.003 0.000 0.948 73 D HN 0.490 nan 8.370 nan 0.000 0.472 74 G N 0.368 109.096 108.800 -0.120 0.000 2.443 74 G HA2 -0.179 3.787 3.960 0.011 0.000 0.219 74 G HA3 -0.179 3.787 3.960 0.011 0.000 0.219 74 G C 1.526 176.301 174.900 -0.208 0.000 1.131 74 G CA 0.109 45.147 45.100 -0.104 0.000 0.775 74 G HN 0.166 nan 8.290 nan 0.000 0.547 75 L N 1.066 122.073 121.223 -0.361 0.000 2.201 75 L HA 0.164 4.511 4.340 0.011 0.000 0.212 75 L C 3.005 179.700 176.870 -0.293 0.000 1.105 75 L CA 1.348 55.944 54.840 -0.407 0.000 0.775 75 L CB -0.508 41.204 42.059 -0.579 0.000 0.913 75 L HN 0.271 nan 8.230 nan 0.000 0.440 76 A N -2.123 120.516 122.820 -0.302 0.000 2.167 76 A HA -0.065 4.262 4.320 0.011 0.000 0.214 76 A C 0.585 177.759 177.584 -0.682 0.000 1.151 76 A CA 0.659 52.425 52.037 -0.451 0.000 0.735 76 A CB -0.710 17.986 19.000 -0.507 0.000 0.802 76 A HN 0.588 nan 8.150 nan 0.000 0.467 77 H N -1.241 117.739 119.070 -0.150 0.000 2.674 77 H HA 0.375 4.937 4.556 0.011 0.000 0.235 77 H C 0.744 175.997 175.328 -0.124 0.000 1.330 77 H CA -0.397 55.571 56.048 -0.133 0.000 1.052 77 H CB 0.181 29.849 29.762 -0.156 0.000 1.954 77 H HN 0.212 nan 8.280 nan 0.000 0.566 78 L N -0.128 121.049 121.223 -0.077 0.000 2.261 78 L HA -0.164 4.183 4.340 0.011 0.000 0.216 78 L C 1.251 178.093 176.870 -0.048 0.000 1.114 78 L CA 1.120 55.907 54.840 -0.088 0.000 0.777 78 L CB 0.060 42.035 42.059 -0.139 0.000 0.910 78 L HN 0.453 nan 8.230 nan 0.000 0.440 79 D N -0.488 119.896 120.400 -0.026 0.000 2.347 79 D HA -0.059 4.588 4.640 0.011 0.000 0.215 79 D C 0.593 176.888 176.300 -0.009 0.000 0.976 79 D CA 0.808 54.800 54.000 -0.013 0.000 0.884 79 D CB 0.062 40.858 40.800 -0.007 0.000 0.915 79 D HN 0.120 nan 8.370 nan 0.000 0.526 80 N N 0.066 118.765 118.700 -0.002 0.000 2.700 80 N HA 0.103 4.850 4.740 0.011 0.000 0.242 80 N C 0.789 176.283 175.510 -0.027 0.000 1.541 80 N CA -0.057 52.978 53.050 -0.026 0.000 0.764 80 N CB 0.124 38.587 38.487 -0.041 0.000 1.319 80 N HN -0.053 nan 8.380 nan 0.000 0.518 81 L N 0.514 121.739 121.223 0.003 0.000 2.056 81 L HA -0.072 4.275 4.340 0.011 0.000 0.207 81 L C 2.032 178.965 176.870 0.106 0.000 1.078 81 L CA 1.146 56.044 54.840 0.095 0.000 0.749 81 L CB -0.023 42.087 42.059 0.085 0.000 0.901 81 L HN 0.260 nan 8.230 nan 0.000 0.433 82 K N 0.000 120.395 120.400 -0.008 0.000 2.032 82 K HA -0.151 4.176 4.320 0.011 0.000 0.209 82 K C 2.093 178.693 176.600 -0.000 0.000 1.048 82 K CA 1.473 57.735 56.287 -0.042 0.000 0.927 82 K CB -0.523 31.832 32.500 -0.243 0.000 0.712 82 K HN 0.394 nan 8.250 nan 0.000 0.441 83 G N 0.137 108.909 108.800 -0.047 0.000 2.408 83 G HA2 -0.209 3.758 3.960 0.011 0.000 0.217 83 G HA3 -0.209 3.758 3.960 0.011 0.000 0.217 83 G C 1.439 176.259 174.900 -0.133 0.000 1.150 83 G CA 1.157 46.215 45.100 -0.070 0.000 0.776 83 G HN 0.221 nan 8.290 nan 0.000 0.542 84 T N 0.682 115.112 114.554 -0.206 0.000 2.746 84 T HA -0.041 4.316 4.350 0.011 0.000 0.267 84 T C 1.676 176.092 174.700 -0.473 0.000 1.039 84 T CA 0.827 62.668 62.100 -0.431 0.000 1.142 84 T CB -0.274 68.244 68.868 -0.583 0.000 0.866 84 T HN 0.293 nan 8.240 nan 0.000 0.444 85 F N 0.605 120.506 119.950 -0.082 0.000 2.693 85 F HA 0.471 5.004 4.527 0.010 0.000 0.303 85 F C 2.113 177.902 175.800 -0.019 0.000 1.097 85 F CA -0.437 57.526 58.000 -0.061 0.000 1.330 85 F CB -0.249 38.693 39.000 -0.097 0.000 1.067 85 F HN 0.084 nan 8.300 nan 0.000 0.565 86 A N 0.378 123.266 122.820 0.113 0.000 1.859 86 A HA -0.241 4.086 4.320 0.011 0.000 0.217 86 A C 2.310 179.951 177.584 0.095 0.000 1.198 86 A CA 2.699 54.801 52.037 0.109 0.000 0.629 86 A CB -1.239 17.801 19.000 0.067 0.000 0.830 86 A HN 0.309 nan 8.150 nan 0.000 0.446 87 T N 0.450 115.038 114.554 0.057 0.000 2.684 87 T HA -0.133 4.224 4.350 0.011 0.000 0.267 87 T C 1.810 176.569 174.700 0.099 0.000 1.036 87 T CA 1.621 63.752 62.100 0.053 0.000 1.148 87 T CB -0.434 68.446 68.868 0.021 0.000 0.863 87 T HN 0.360 nan 8.240 nan 0.000 0.436 88 L N 0.794 122.108 121.223 0.151 0.000 2.141 88 L HA -0.072 4.275 4.340 0.011 0.000 0.209 88 L C 2.870 179.921 176.870 0.303 0.000 1.094 88 L CA 0.839 55.829 54.840 0.250 0.000 0.763 88 L CB -0.558 41.685 42.059 0.308 0.000 0.908 88 L HN 0.288 nan 8.230 nan 0.000 0.437 89 S N -0.022 115.802 115.700 0.207 0.000 2.359 89 S HA -0.282 4.194 4.470 0.011 0.000 0.224 89 S C 1.972 176.659 174.600 0.146 0.000 1.035 89 S CA 1.883 60.209 58.200 0.211 0.000 1.018 89 S CB -0.123 63.203 63.200 0.210 0.000 0.876 89 S HN 0.488 nan 8.310 nan 0.000 0.448 90 E N -0.138 120.114 120.200 0.088 0.000 2.077 90 E HA -0.176 4.181 4.350 0.011 0.000 0.193 90 E C 2.131 178.719 176.600 -0.021 0.000 0.989 90 E CA 1.328 57.734 56.400 0.009 0.000 0.800 90 E CB -0.273 29.437 29.700 0.018 0.000 0.746 90 E HN 0.515 nan 8.360 nan 0.000 0.452 91 L N 0.377 121.616 121.223 0.028 0.000 2.017 91 L HA -0.173 4.174 4.340 0.011 0.000 0.208 91 L C 1.990 178.790 176.870 -0.117 0.000 1.073 91 L CA 2.078 56.894 54.840 -0.040 0.000 0.745 91 L CB -0.457 41.592 42.059 -0.017 0.000 0.894 91 L HN 0.174 nan 8.230 nan 0.000 0.432 92 H N -2.071 116.994 119.070 -0.008 0.000 2.421 92 H HA -0.162 4.403 4.556 0.014 0.000 0.298 92 H C 2.332 177.596 175.328 -0.107 0.000 1.087 92 H CA 1.741 57.823 56.048 0.057 0.000 1.330 92 H CB -0.376 29.608 29.762 0.370 0.000 1.388 92 H HN 0.576 nan 8.280 nan 0.000 0.526 93 C N 0.322 119.422 119.300 -0.333 0.000 2.587 93 C HA -0.087 4.380 4.460 0.011 0.000 0.282 93 C C 2.276 177.059 174.990 -0.345 0.000 1.277 93 C CA 0.995 59.578 59.018 -0.725 0.000 1.702 93 C CB -0.473 26.496 27.740 -1.285 0.000 2.113 93 C HN 0.527 nan 8.230 nan 0.000 0.490 94 D N 0.496 120.750 120.400 -0.242 0.000 2.117 94 D HA -0.068 4.579 4.640 0.011 0.000 0.197 94 D C 2.238 178.372 176.300 -0.276 0.000 0.987 94 D CA 1.246 55.159 54.000 -0.144 0.000 0.829 94 D CB -0.250 40.533 40.800 -0.029 0.000 0.961 94 D HN 0.512 nan 8.370 nan 0.000 0.460 95 K N -0.354 119.845 120.400 -0.336 0.000 2.329 95 K HA 0.240 4.567 4.320 0.011 0.000 0.198 95 K C 2.105 178.388 176.600 -0.529 0.000 1.085 95 K CA 0.118 56.193 56.287 -0.354 0.000 0.961 95 K CB 0.322 32.714 32.500 -0.181 0.000 0.971 95 K HN 0.185 nan 8.250 nan 0.000 0.502 96 L N 0.354 121.298 121.223 -0.464 0.000 2.513 96 L HA 0.133 4.479 4.340 0.011 0.000 0.222 96 L C -0.267 176.487 176.870 -0.193 0.000 1.096 96 L CA 0.034 54.690 54.840 -0.308 0.000 0.857 96 L CB -0.458 41.431 42.059 -0.283 0.000 1.026 96 L HN 0.282 nan 8.230 nan 0.000 0.469 97 H N -0.669 118.414 119.070 0.023 0.000 2.756 97 H HA -0.104 4.457 4.556 0.009 0.000 0.315 97 H C -0.326 175.096 175.328 0.157 0.000 1.210 97 H CA 0.137 56.240 56.048 0.092 0.000 1.150 97 H CB -2.117 27.704 29.762 0.098 0.000 1.463 97 H HN 0.077 nan 8.280 nan 0.000 0.427 98 V N 1.407 121.392 119.914 0.118 0.000 2.407 98 V HA 0.057 4.183 4.120 0.011 0.000 0.278 98 V C 0.980 177.068 176.094 -0.011 0.000 1.037 98 V CA -0.618 61.579 62.300 -0.171 0.000 0.900 98 V CB 1.931 33.518 31.823 -0.392 0.000 0.983 98 V HN 0.299 nan 8.190 nan 0.000 0.459 99 D N 7.379 127.775 120.400 -0.005 0.000 2.450 99 D HA 0.084 4.731 4.640 0.011 0.000 0.247 99 D C -1.577 174.454 176.300 -0.448 0.000 1.162 99 D CA -1.631 52.312 54.000 -0.095 0.000 0.879 99 D CB 1.821 42.642 40.800 0.035 0.000 1.163 99 D HN 0.229 nan 8.370 nan 0.000 0.472 100 P HA -0.111 nan 4.420 nan 0.000 0.225 100 P C 0.924 177.919 177.300 -0.509 0.000 1.148 100 P CA 0.669 63.306 63.100 -0.771 0.000 0.779 100 P CB 0.284 31.690 31.700 -0.491 0.000 0.780 101 E N 0.383 120.399 120.200 -0.306 0.000 2.160 101 E HA -0.196 4.161 4.350 0.011 0.000 0.195 101 E C 1.745 178.231 176.600 -0.190 0.000 0.991 101 E CA 1.281 57.581 56.400 -0.167 0.000 0.810 101 E CB -0.958 28.695 29.700 -0.077 0.000 0.742 101 E HN 0.157 nan 8.360 nan 0.000 0.466 102 N N -0.378 118.137 118.700 -0.308 0.000 2.223 102 N HA -0.145 4.601 4.740 0.011 0.000 0.185 102 N C 1.367 176.763 175.510 -0.190 0.000 1.016 102 N CA 1.093 53.999 53.050 -0.241 0.000 0.863 102 N CB -0.277 38.040 38.487 -0.283 0.000 0.983 102 N HN 0.242 nan 8.380 nan 0.000 0.429 103 F N 1.706 121.608 119.950 -0.080 0.000 2.134 103 F HA -0.024 4.509 4.527 0.009 0.000 0.299 103 F C 2.457 178.212 175.800 -0.074 0.000 1.097 103 F CA 0.685 58.627 58.000 -0.096 0.000 1.264 103 F CB -0.704 38.213 39.000 -0.138 0.000 1.001 103 F HN -0.051 nan 8.300 nan 0.000 0.479 104 R N 0.149 120.691 120.500 0.070 0.000 2.075 104 R HA -0.101 4.246 4.340 0.011 0.000 0.232 104 R C 2.251 178.538 176.300 -0.021 0.000 1.126 104 R CA 1.241 57.354 56.100 0.023 0.000 0.963 104 R CB -0.689 29.606 30.300 -0.008 0.000 0.858 104 R HN 0.309 nan 8.270 nan 0.000 0.435 105 L N 0.315 121.487 121.223 -0.084 0.000 2.027 105 L HA -0.178 4.169 4.340 0.011 0.000 0.206 105 L C 2.424 179.264 176.870 -0.051 0.000 1.074 105 L CA 0.720 55.454 54.840 -0.177 0.000 0.745 105 L CB -0.467 41.381 42.059 -0.350 0.000 0.898 105 L HN 0.178 nan 8.230 nan 0.000 0.433 106 L N 0.422 121.643 121.223 -0.003 0.000 2.042 106 L HA -0.102 4.245 4.340 0.011 0.000 0.210 106 L C 2.369 179.241 176.870 0.003 0.000 1.076 106 L CA 2.121 56.975 54.840 0.024 0.000 0.749 106 L CB -1.092 41.001 42.059 0.057 0.000 0.893 106 L HN 0.157 nan 8.230 nan 0.000 0.432 107 G N -0.697 108.114 108.800 0.018 0.000 2.491 107 G HA2 -0.351 3.616 3.960 0.011 0.000 0.218 107 G HA3 -0.351 3.616 3.960 0.011 0.000 0.218 107 G C 1.470 176.398 174.900 0.046 0.000 1.180 107 G CA 0.970 46.086 45.100 0.027 0.000 0.774 107 G HN 0.458 nan 8.290 nan 0.000 0.562 108 N N 0.186 118.917 118.700 0.052 0.000 2.142 108 N HA -0.078 4.669 4.740 0.011 0.000 0.186 108 N C 2.325 177.880 175.510 0.076 0.000 1.023 108 N CA 0.983 54.078 53.050 0.076 0.000 0.852 108 N CB -0.507 38.025 38.487 0.074 0.000 0.998 108 N HN 0.190 nan 8.380 nan 0.000 0.424 109 V N 1.352 121.309 119.914 0.071 0.000 2.427 109 V HA -0.162 3.965 4.120 0.011 0.000 0.248 109 V C 2.338 178.433 176.094 0.002 0.000 1.051 109 V CA 0.913 63.247 62.300 0.057 0.000 1.048 109 V CB -0.478 31.392 31.823 0.080 0.000 0.666 109 V HN 0.199 nan 8.190 nan 0.000 0.456 110 L N 0.031 121.244 121.223 -0.016 0.000 2.042 110 L HA -0.137 4.209 4.340 0.011 0.000 0.210 110 L C 2.368 179.206 176.870 -0.054 0.000 1.076 110 L CA 1.937 56.744 54.840 -0.055 0.000 0.749 110 L CB -0.575 41.415 42.059 -0.116 0.000 0.893 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 V N -1.061 118.858 119.914 0.009 0.000 2.287 111 V HA -0.387 3.740 4.120 0.011 0.000 0.248 111 V C 2.667 178.702 176.094 -0.097 0.000 1.053 111 V CA 1.991 64.311 62.300 0.032 0.000 1.027 111 V CB -0.937 31.008 31.823 0.204 0.000 0.646 111 V HN 0.665 nan 8.190 nan 0.000 0.447 112 C N -0.701 118.581 119.300 -0.029 0.000 2.413 112 C HA -0.124 4.343 4.460 0.011 0.000 0.276 112 C C 2.759 177.702 174.990 -0.079 0.000 1.248 112 C CA 1.041 60.038 59.018 -0.034 0.000 1.742 112 C CB -0.866 26.868 27.740 -0.011 0.000 2.017 112 C HN 0.456 nan 8.230 nan 0.000 0.481 113 V N 0.792 120.654 119.914 -0.086 0.000 2.358 113 V HA -0.195 3.932 4.120 0.011 0.000 0.246 113 V C 2.328 178.345 176.094 -0.128 0.000 1.047 113 V CA 1.745 64.005 62.300 -0.066 0.000 1.035 113 V CB -0.603 31.176 31.823 -0.072 0.000 0.658 113 V HN 0.548 nan 8.190 nan 0.000 0.452 114 L N 0.124 121.185 121.223 -0.271 0.000 2.046 114 L HA -0.180 4.166 4.340 0.011 0.000 0.208 114 L C 2.754 179.313 176.870 -0.518 0.000 1.077 114 L CA 1.675 56.291 54.840 -0.373 0.000 0.747 114 L CB -0.866 40.762 42.059 -0.719 0.000 0.896 114 L HN 0.373 nan 8.230 nan 0.000 0.432 115 A N -1.059 121.304 122.820 -0.762 0.000 1.902 115 A HA -0.276 4.050 4.320 0.011 0.000 0.217 115 A C 2.249 179.809 177.584 -0.040 0.000 1.181 115 A CA 1.677 53.504 52.037 -0.350 0.000 0.623 115 A CB -0.990 17.972 19.000 -0.063 0.000 0.818 115 A HN 0.522 nan 8.150 nan 0.000 0.443 116 H N -2.033 116.959 119.070 -0.131 0.000 2.321 116 H HA -0.235 4.327 4.556 0.011 0.000 0.300 116 H C 2.175 177.435 175.328 -0.112 0.000 1.087 116 H CA 2.149 58.143 56.048 -0.090 0.000 1.319 116 H CB -0.067 29.644 29.762 -0.084 0.000 1.379 116 H HN 0.733 nan 8.280 nan 0.000 0.501 117 H N -0.716 118.157 119.070 -0.329 0.000 2.372 117 H HA -0.052 4.511 4.556 0.012 0.000 0.301 117 H C 1.626 176.590 175.328 -0.606 0.000 1.065 117 H CA 1.858 57.565 56.048 -0.568 0.000 1.364 117 H CB -0.160 29.183 29.762 -0.698 0.000 1.406 117 H HN 0.246 nan 8.280 nan 0.000 0.521 118 F N -0.165 119.719 119.950 -0.110 0.000 2.698 118 F HA 0.196 4.730 4.527 0.011 0.000 0.295 118 F C 1.996 177.774 175.800 -0.037 0.000 1.124 118 F CA 0.361 58.318 58.000 -0.072 0.000 1.426 118 F CB 0.098 39.127 39.000 0.047 0.000 1.120 118 F HN 0.474 nan 8.300 nan 0.000 0.583 119 G N 1.705 110.555 108.800 0.084 0.000 2.574 119 G HA2 -0.460 3.506 3.960 0.011 0.000 0.286 119 G HA3 -0.460 3.506 3.960 0.011 0.000 0.286 119 G C 1.380 176.379 174.900 0.165 0.000 1.212 119 G CA 0.548 45.698 45.100 0.083 0.000 0.979 119 G HN 0.310 nan 8.290 nan 0.000 0.557 120 K N 1.634 122.103 120.400 0.115 0.000 2.218 120 K HA -0.170 4.157 4.320 0.011 0.000 0.205 120 K C 2.144 178.820 176.600 0.127 0.000 1.046 120 K CA 2.636 58.988 56.287 0.108 0.000 0.933 120 K CB -0.374 32.166 32.500 0.066 0.000 0.728 120 K HN 0.775 nan 8.250 nan 0.000 0.454 121 E N -0.371 119.925 120.200 0.160 0.000 2.268 121 E HA -0.138 4.219 4.350 0.011 0.000 0.195 121 E C -0.024 176.683 176.600 0.180 0.000 0.995 121 E CA 0.189 56.678 56.400 0.148 0.000 0.836 121 E CB -0.109 29.689 29.700 0.165 0.000 0.763 121 E HN 0.297 nan 8.360 nan 0.000 0.491 122 F N 2.908 122.906 119.950 0.080 0.000 2.640 122 F HA 0.113 4.647 4.527 0.011 0.000 0.354 122 F C 0.159 175.998 175.800 0.065 0.000 1.213 122 F CA -0.285 57.756 58.000 0.069 0.000 1.314 122 F CB -0.419 38.643 39.000 0.103 0.000 1.679 122 F HN -0.150 nan 8.300 nan 0.000 0.622 123 T N 1.362 115.860 114.554 -0.093 0.000 2.748 123 T HA 0.185 4.542 4.350 0.011 0.000 0.304 123 T C -1.561 173.027 174.700 -0.187 0.000 1.041 123 T CA -1.337 60.711 62.100 -0.088 0.000 1.033 123 T CB 1.043 69.880 68.868 -0.051 0.000 0.995 123 T HN 0.164 nan 8.240 nan 0.000 0.536 124 P HA -0.033 nan 4.420 nan 0.000 0.214 124 P C -1.443 175.790 177.300 -0.111 0.000 1.163 124 P CA 1.358 64.406 63.100 -0.085 0.000 0.889 124 P CB -1.127 30.555 31.700 -0.030 0.000 0.790 125 P HA -0.102 nan 4.420 nan 0.000 0.217 125 P C 1.556 178.791 177.300 -0.108 0.000 1.150 125 P CA 1.053 64.106 63.100 -0.078 0.000 0.832 125 P CB -0.463 31.205 31.700 -0.054 0.000 0.787 126 V N 0.044 119.857 119.914 -0.168 0.000 2.358 126 V HA -0.263 3.864 4.120 0.011 0.000 0.246 126 V C 2.741 178.686 176.094 -0.248 0.000 1.047 126 V CA 1.893 64.087 62.300 -0.176 0.000 1.035 126 V CB -1.248 30.462 31.823 -0.189 0.000 0.658 126 V HN 0.196 nan 8.190 nan 0.000 0.452 127 Q N 0.211 119.678 119.800 -0.556 0.000 2.061 127 Q HA -0.241 4.106 4.340 0.011 0.000 0.204 127 Q C 2.256 178.235 176.000 -0.035 0.000 0.984 127 Q CA 2.180 57.726 55.803 -0.428 0.000 0.846 127 Q CB -0.308 28.243 28.738 -0.311 0.000 0.902 127 Q HN 0.610 nan 8.270 nan 0.000 0.421 128 A N 0.778 123.564 122.820 -0.057 0.000 1.940 128 A HA -0.147 4.180 4.320 0.011 0.000 0.219 128 A C 2.278 179.862 177.584 -0.000 0.000 1.176 128 A CA 1.820 53.852 52.037 -0.007 0.000 0.631 128 A CB -0.963 18.022 19.000 -0.024 0.000 0.814 128 A HN 0.591 nan 8.150 nan 0.000 0.446 129 A N -1.744 121.061 122.820 -0.026 0.000 1.898 129 A HA -0.047 4.280 4.320 0.011 0.000 0.216 129 A C 2.083 179.609 177.584 -0.097 0.000 1.181 129 A CA 1.460 53.445 52.037 -0.086 0.000 0.620 129 A CB -0.752 18.171 19.000 -0.129 0.000 0.819 129 A HN 0.565 nan 8.150 nan 0.000 0.442 130 Y N 0.129 120.448 120.300 0.031 0.000 2.293 130 Y HA -0.190 4.366 4.550 0.011 0.000 0.291 130 Y C 2.815 178.785 175.900 0.116 0.000 1.137 130 Y CA 1.710 59.885 58.100 0.124 0.000 1.202 130 Y CB -0.006 38.618 38.460 0.273 0.000 0.990 130 Y HN 0.300 nan 8.280 nan 0.000 0.537 131 Q N 0.442 120.374 119.800 0.220 0.000 2.124 131 Q HA -0.186 4.161 4.340 0.011 0.000 0.202 131 Q C 2.032 178.084 176.000 0.086 0.000 0.977 131 Q CA 1.370 57.264 55.803 0.153 0.000 0.850 131 Q CB -0.251 28.555 28.738 0.114 0.000 0.901 131 Q HN 0.507 nan 8.270 nan 0.000 0.429 132 K N -0.107 120.314 120.400 0.035 0.000 2.057 132 K HA -0.087 4.239 4.320 0.011 0.000 0.207 132 K C 2.209 178.799 176.600 -0.017 0.000 1.049 132 K CA 1.192 57.477 56.287 -0.004 0.000 0.931 132 K CB -0.053 32.421 32.500 -0.043 0.000 0.714 132 K HN -0.009 nan 8.250 nan 0.000 0.440 133 V N 1.431 121.322 119.914 -0.039 0.000 2.261 133 V HA -0.233 3.893 4.120 0.011 0.000 0.246 133 V C 2.416 178.536 176.094 0.043 0.000 1.047 133 V CA 1.961 64.224 62.300 -0.062 0.000 1.015 133 V CB -0.545 31.175 31.823 -0.171 0.000 0.642 133 V HN 0.260 nan 8.190 nan 0.000 0.446 134 V N -0.455 119.554 119.914 0.158 0.000 2.407 134 V HA -0.160 3.967 4.120 0.011 0.000 0.248 134 V C 2.442 178.593 176.094 0.094 0.000 1.055 134 V CA 2.016 64.436 62.300 0.200 0.000 1.049 134 V CB -1.363 30.584 31.823 0.207 0.000 0.662 134 V HN 0.389 nan 8.190 nan 0.000 0.455 135 A N 1.217 124.075 122.820 0.063 0.000 1.930 135 A HA 0.103 4.430 4.320 0.011 0.000 0.217 135 A C 2.382 179.967 177.584 0.003 0.000 1.175 135 A CA 1.830 53.887 52.037 0.034 0.000 0.627 135 A CB -1.436 17.583 19.000 0.032 0.000 0.815 135 A HN 0.714 nan 8.150 nan 0.000 0.443 136 G N -0.513 108.278 108.800 -0.015 0.000 2.404 136 G HA2 -0.096 3.871 3.960 0.011 0.000 0.215 136 G HA3 -0.096 3.871 3.960 0.011 0.000 0.215 136 G C 1.511 176.359 174.900 -0.087 0.000 1.174 136 G CA 1.202 46.276 45.100 -0.044 0.000 0.780 136 G HN 0.294 nan 8.290 nan 0.000 0.537 137 V N 1.611 121.452 119.914 -0.122 0.000 2.343 137 V HA -0.138 3.988 4.120 0.011 0.000 0.247 137 V C 3.335 179.238 176.094 -0.318 0.000 1.051 137 V CA 2.061 64.185 62.300 -0.293 0.000 1.036 137 V CB -0.850 30.819 31.823 -0.258 0.000 0.654 137 V HN 0.476 nan 8.190 nan 0.000 0.451 138 A N -0.148 122.588 122.820 -0.141 0.000 1.902 138 A HA -0.258 4.068 4.320 0.011 0.000 0.217 138 A C 2.191 179.745 177.584 -0.051 0.000 1.181 138 A CA 2.025 54.023 52.037 -0.065 0.000 0.623 138 A CB -0.762 18.282 19.000 0.073 0.000 0.818 138 A HN 0.581 nan 8.150 nan 0.000 0.443 139 N N 0.146 118.824 118.700 -0.036 0.000 2.104 139 N HA -0.161 4.586 4.740 0.011 0.000 0.190 139 N C 1.982 177.499 175.510 0.011 0.000 1.024 139 N CA 1.482 54.534 53.050 0.002 0.000 0.853 139 N CB -0.230 38.256 38.487 -0.003 0.000 1.008 139 N HN 0.432 nan 8.380 nan 0.000 0.424 140 A N 1.285 124.068 122.820 -0.061 0.000 1.902 140 A HA -0.070 4.257 4.320 0.011 0.000 0.217 140 A C 2.328 179.901 177.584 -0.018 0.000 1.181 140 A CA 0.907 52.925 52.037 -0.031 0.000 0.623 140 A CB -0.684 18.309 19.000 -0.011 0.000 0.818 140 A HN 0.273 nan 8.150 nan 0.000 0.443 141 L N -1.104 119.973 121.223 -0.244 0.000 2.291 141 L HA -0.075 4.272 4.340 0.011 0.000 0.214 141 L C 2.742 179.627 176.870 0.024 0.000 1.120 141 L CA 0.731 55.366 54.840 -0.341 0.000 0.799 141 L CB -0.225 41.165 42.059 -1.116 0.000 0.925 141 L HN 0.444 nan 8.230 nan 0.000 0.446 142 A N -1.909 120.961 122.820 0.083 0.000 2.132 142 A HA -0.137 4.190 4.320 0.011 0.000 0.213 142 A C 2.094 179.845 177.584 0.279 0.000 1.154 142 A CA 0.256 52.373 52.037 0.132 0.000 0.753 142 A CB -0.669 18.349 19.000 0.030 0.000 0.826 142 A HN 0.402 nan 8.150 nan 0.000 0.469 143 H N 0.583 119.750 119.070 0.162 0.000 2.353 143 H HA -0.087 4.476 4.556 0.011 0.000 0.298 143 H C 0.512 175.955 175.328 0.192 0.000 1.103 143 H CA 1.556 57.690 56.048 0.144 0.000 1.293 143 H CB 0.275 30.090 29.762 0.089 0.000 1.372 143 H HN 0.198 nan 8.280 nan 0.000 0.501 144 K N 0.410 120.925 120.400 0.192 0.000 2.446 144 K HA 0.038 4.364 4.320 0.011 0.000 0.203 144 K C -0.562 176.150 176.600 0.186 0.000 1.027 144 K CA -0.202 56.146 56.287 0.101 0.000 1.166 144 K CB -0.439 32.118 32.500 0.096 0.000 0.869 144 K HN 0.298 nan 8.250 nan 0.000 0.504 145 Y N 1.480 121.845 120.300 0.108 0.000 2.346 145 Y HA 0.014 4.571 4.550 0.012 0.000 0.330 145 Y C 1.161 177.152 175.900 0.152 0.000 1.178 145 Y CA 0.081 58.261 58.100 0.134 0.000 1.331 145 Y CB 0.553 39.067 38.460 0.089 0.000 1.253 145 Y HN 0.300 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.130 119.070 0.100 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496