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 1y35_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVFPWTQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 H N 2.761 121.806 119.070 -0.041 0.000 2.482 2 H HA 0.460 5.015 4.556 -0.002 0.000 0.231 2 H C -1.398 173.902 175.328 -0.046 0.000 1.612 2 H CA -0.422 55.603 56.048 -0.038 0.000 1.279 2 H CB 0.560 30.305 29.762 -0.028 0.000 1.562 2 H HN 0.466 nan 8.280 nan 0.000 0.553 3 L N 3.842 124.909 121.223 -0.260 0.000 2.260 3 L HA 0.087 4.426 4.340 -0.002 0.000 0.289 3 L C 1.004 177.666 176.870 -0.345 0.000 1.057 3 L CA -0.184 54.496 54.840 -0.265 0.000 0.811 3 L CB 1.387 43.336 42.059 -0.183 0.000 1.184 3 L HN 0.517 nan 8.230 nan 0.000 0.429 4 T N 1.500 115.843 114.554 -0.351 0.000 2.860 4 T HA 0.225 4.574 4.350 -0.002 0.000 0.299 4 T C -1.720 172.879 174.700 -0.169 0.000 1.045 4 T CA -1.381 60.558 62.100 -0.269 0.000 1.071 4 T CB 0.895 69.646 68.868 -0.195 0.000 0.985 4 T HN 0.381 nan 8.240 nan 0.000 0.537 5 P HA -0.187 nan 4.420 nan 0.000 0.216 5 P C 1.635 178.883 177.300 -0.086 0.000 1.154 5 P CA 1.314 64.358 63.100 -0.095 0.000 0.865 5 P CB 0.000 31.659 31.700 -0.070 0.000 0.789 6 E N 0.183 120.336 120.200 -0.078 0.000 2.204 6 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 6 E C 1.715 178.268 176.600 -0.077 0.000 0.989 6 E CA 1.133 57.494 56.400 -0.065 0.000 0.824 6 E CB -0.904 28.766 29.700 -0.050 0.000 0.756 6 E HN 0.417 nan 8.360 nan 0.000 0.477 7 E N 1.046 121.184 120.200 -0.102 0.000 2.112 7 E HA -0.102 4.246 4.350 -0.002 0.000 0.190 7 E C 2.056 178.572 176.600 -0.141 0.000 0.979 7 E CA 0.865 57.194 56.400 -0.119 0.000 0.814 7 E CB 0.025 29.643 29.700 -0.136 0.000 0.762 7 E HN 0.148 nan 8.360 nan 0.000 0.460 8 K N 0.872 121.189 120.400 -0.138 0.000 2.155 8 K HA -0.110 4.209 4.320 -0.002 0.000 0.203 8 K C 2.240 178.774 176.600 -0.111 0.000 1.052 8 K CA 1.429 57.630 56.287 -0.143 0.000 0.948 8 K CB -0.020 32.401 32.500 -0.132 0.000 0.728 8 K HN 0.034 nan 8.250 nan 0.000 0.448 9 S N -0.106 115.545 115.700 -0.082 0.000 2.387 9 S HA -0.028 4.440 4.470 -0.002 0.000 0.226 9 S C 2.142 176.722 174.600 -0.035 0.000 1.026 9 S CA 0.767 58.937 58.200 -0.051 0.000 0.972 9 S CB -0.220 62.956 63.200 -0.040 0.000 0.814 9 S HN 0.365 nan 8.310 nan 0.000 0.477 10 A N 1.180 123.972 122.820 -0.047 0.000 1.930 10 A HA 0.118 4.437 4.320 -0.002 0.000 0.217 10 A C 2.396 179.978 177.584 -0.003 0.000 1.175 10 A CA 1.543 53.566 52.037 -0.024 0.000 0.627 10 A CB -1.038 17.937 19.000 -0.042 0.000 0.815 10 A HN 0.469 nan 8.150 nan 0.000 0.443 11 V N -0.805 119.043 119.914 -0.110 0.000 2.307 11 V HA -0.197 3.921 4.120 -0.002 0.000 0.245 11 V C 2.753 178.871 176.094 0.040 0.000 1.045 11 V CA 2.466 64.623 62.300 -0.238 0.000 1.024 11 V CB -0.996 30.532 31.823 -0.492 0.000 0.651 11 V HN 0.579 nan 8.190 nan 0.000 0.449 12 T N -0.016 114.543 114.554 0.008 0.000 2.746 12 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 12 T C 2.006 176.784 174.700 0.129 0.000 1.039 12 T CA 1.643 63.788 62.100 0.074 0.000 1.142 12 T CB -0.327 68.538 68.868 -0.005 0.000 0.866 12 T HN 0.558 nan 8.240 nan 0.000 0.444 13 A N 0.776 123.647 122.820 0.085 0.000 1.877 13 A HA -0.001 4.318 4.320 -0.002 0.000 0.216 13 A C 2.234 179.869 177.584 0.086 0.000 1.186 13 A CA 1.360 53.441 52.037 0.073 0.000 0.620 13 A CB -0.824 18.200 19.000 0.041 0.000 0.822 13 A HN 0.457 nan 8.150 nan 0.000 0.443 14 L N -1.609 119.677 121.223 0.105 0.000 2.109 14 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 14 L C 2.291 179.215 176.870 0.090 0.000 1.086 14 L CA 1.295 56.126 54.840 -0.015 0.000 0.760 14 L CB -0.311 41.728 42.059 -0.032 0.000 0.910 14 L HN 0.691 nan 8.230 nan 0.000 0.437 15 W N 0.276 121.642 121.300 0.110 0.000 2.468 15 W HA -0.125 4.534 4.660 -0.003 0.000 0.262 15 W C 1.815 178.402 176.519 0.114 0.000 1.241 15 W CA 1.009 58.448 57.345 0.156 0.000 1.232 15 W CB -0.167 29.413 29.460 0.200 0.000 1.124 15 W HN 0.387 nan 8.180 nan 0.000 0.597 16 G N 0.627 109.528 108.800 0.169 0.000 2.422 16 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 16 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 16 G C 1.464 176.389 174.900 0.041 0.000 1.140 16 G CA 0.624 45.780 45.100 0.093 0.000 0.775 16 G HN 0.254 nan 8.290 nan 0.000 0.545 17 K N -0.128 120.311 120.400 0.064 0.000 2.426 17 K HA 0.225 4.543 4.320 -0.002 0.000 0.193 17 K C 0.228 176.918 176.600 0.149 0.000 1.028 17 K CA -0.291 56.091 56.287 0.157 0.000 1.047 17 K CB 0.772 33.487 32.500 0.360 0.000 0.821 17 K HN 0.128 nan 8.250 nan 0.000 0.513 18 V N 2.801 122.688 119.914 -0.045 0.000 2.686 18 V HA 0.003 4.122 4.120 -0.002 0.000 0.295 18 V C 0.159 176.112 176.094 -0.233 0.000 1.055 18 V CA -0.686 61.479 62.300 -0.224 0.000 1.050 18 V CB 1.005 32.357 31.823 -0.785 0.000 0.984 18 V HN 0.232 nan 8.190 nan 0.000 0.482 19 N N 3.896 122.492 118.700 -0.174 0.000 2.678 19 N HA 0.089 4.828 4.740 -0.002 0.000 0.231 19 N C 0.745 176.176 175.510 -0.131 0.000 1.038 19 N CA 0.021 53.001 53.050 -0.116 0.000 0.932 19 N CB 1.271 39.717 38.487 -0.068 0.000 1.176 19 N HN 0.522 nan 8.380 nan 0.000 0.511 20 V N 2.173 122.011 119.914 -0.126 0.000 2.453 20 V HA -0.219 3.899 4.120 -0.002 0.000 0.252 20 V C 1.303 177.383 176.094 -0.023 0.000 1.068 20 V CA 1.976 64.238 62.300 -0.063 0.000 1.070 20 V CB -0.282 31.576 31.823 0.059 0.000 0.664 20 V HN 0.459 nan 8.190 nan 0.000 0.461 21 D N 0.131 120.520 120.400 -0.018 0.000 2.103 21 D HA -0.244 4.395 4.640 -0.002 0.000 0.190 21 D C 2.065 178.354 176.300 -0.018 0.000 0.997 21 D CA 2.254 56.249 54.000 -0.009 0.000 0.833 21 D CB -0.222 40.573 40.800 -0.008 0.000 0.961 21 D HN 0.793 nan 8.370 nan 0.000 0.447 22 E N 0.379 120.563 120.200 -0.026 0.000 2.017 22 E HA -0.142 4.206 4.350 -0.002 0.000 0.193 22 E C 2.262 178.844 176.600 -0.031 0.000 0.997 22 E CA 0.913 57.304 56.400 -0.015 0.000 0.804 22 E CB 0.068 29.767 29.700 -0.001 0.000 0.757 22 E HN -0.043 nan 8.360 nan 0.000 0.448 23 V N 0.669 120.525 119.914 -0.097 0.000 2.407 23 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 23 V C 2.327 178.356 176.094 -0.108 0.000 1.055 23 V CA 1.904 64.094 62.300 -0.183 0.000 1.049 23 V CB -0.943 30.704 31.823 -0.294 0.000 0.662 23 V HN 0.544 nan 8.190 nan 0.000 0.455 24 G N 0.040 108.804 108.800 -0.060 0.000 2.446 24 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 24 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 24 G C 1.623 176.508 174.900 -0.026 0.000 1.168 24 G CA 0.987 46.069 45.100 -0.030 0.000 0.771 24 G HN 0.584 nan 8.290 nan 0.000 0.551 25 G N 0.032 108.820 108.800 -0.020 0.000 2.402 25 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.216 25 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.216 25 G C 1.637 176.527 174.900 -0.016 0.000 1.162 25 G CA 0.982 46.074 45.100 -0.012 0.000 0.777 25 G HN 0.415 nan 8.290 nan 0.000 0.539 26 E N 0.526 120.715 120.200 -0.019 0.000 2.047 26 E HA -0.065 4.283 4.350 -0.002 0.000 0.191 26 E C 2.981 179.560 176.600 -0.035 0.000 0.987 26 E CA 0.944 57.336 56.400 -0.014 0.000 0.799 26 E CB -0.184 29.525 29.700 0.014 0.000 0.752 26 E HN 0.341 nan 8.360 nan 0.000 0.449 27 A N 1.168 123.957 122.820 -0.052 0.000 1.877 27 A HA -0.167 4.151 4.320 -0.002 0.000 0.216 27 A C 2.205 179.777 177.584 -0.020 0.000 1.186 27 A CA 1.122 53.129 52.037 -0.049 0.000 0.620 27 A CB -0.656 18.299 19.000 -0.076 0.000 0.822 27 A HN 0.230 nan 8.150 nan 0.000 0.443 28 L N -0.045 121.170 121.223 -0.014 0.000 2.017 28 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 28 L C 2.486 179.343 176.870 -0.021 0.000 1.073 28 L CA 2.218 57.057 54.840 -0.002 0.000 0.745 28 L CB -0.948 41.117 42.059 0.011 0.000 0.894 28 L HN 0.334 nan 8.230 nan 0.000 0.432 29 G N -0.915 107.870 108.800 -0.025 0.000 2.459 29 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.217 29 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.217 29 G C 1.756 176.631 174.900 -0.041 0.000 1.183 29 G CA 0.840 45.922 45.100 -0.030 0.000 0.776 29 G HN 0.355 nan 8.290 nan 0.000 0.552 30 R N -0.526 119.947 120.500 -0.046 0.000 2.127 30 R HA -0.034 4.305 4.340 -0.002 0.000 0.238 30 R C 2.524 178.783 176.300 -0.068 0.000 1.134 30 R CA 1.157 57.215 56.100 -0.070 0.000 0.975 30 R CB -0.442 29.814 30.300 -0.072 0.000 0.865 30 R HN 0.402 nan 8.270 nan 0.000 0.447 31 L N 0.996 122.218 121.223 -0.003 0.000 2.017 31 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 31 L C 1.885 178.763 176.870 0.014 0.000 1.073 31 L CA 1.676 56.562 54.840 0.077 0.000 0.745 31 L CB -0.241 41.885 42.059 0.111 0.000 0.894 31 L HN 0.128 nan 8.230 nan 0.000 0.432 32 L N -1.574 119.642 121.223 -0.011 0.000 2.275 32 L HA -0.145 4.193 4.340 -0.002 0.000 0.215 32 L C 2.219 179.049 176.870 -0.066 0.000 1.119 32 L CA 0.626 55.456 54.840 -0.016 0.000 0.790 32 L CB -0.578 41.477 42.059 -0.007 0.000 0.919 32 L HN 0.195 nan 8.230 nan 0.000 0.443 33 V N -1.271 118.581 119.914 -0.103 0.000 2.492 33 V HA -0.102 4.017 4.120 -0.002 0.000 0.241 33 V C 2.294 178.247 176.094 -0.235 0.000 1.041 33 V CA 0.833 63.054 62.300 -0.131 0.000 1.057 33 V CB 0.355 32.114 31.823 -0.107 0.000 0.711 33 V HN 0.125 nan 8.190 nan 0.000 0.468 34 V N -0.819 118.866 119.914 -0.383 0.000 2.453 34 V HA -0.057 4.061 4.120 -0.002 0.000 0.247 34 V C 0.849 176.351 176.094 -0.987 0.000 1.048 34 V CA 1.474 63.338 62.300 -0.726 0.000 1.049 34 V CB -0.579 30.672 31.823 -0.953 0.000 0.672 34 V HN 0.514 nan 8.190 nan 0.000 0.457 35 F N 0.351 120.062 119.950 -0.400 0.000 2.531 35 F HA 0.430 4.955 4.527 -0.003 0.000 0.333 35 F C -1.682 173.656 175.800 -0.770 0.000 1.292 35 F CA -2.612 54.813 58.000 -0.958 0.000 1.184 35 F CB 0.445 38.709 39.000 -1.228 0.000 1.426 35 F HN 0.023 nan 8.300 nan 0.000 0.559 36 P HA -0.193 nan 4.420 nan 0.000 0.220 36 P C 1.441 178.765 177.300 0.041 0.000 1.144 36 P CA 1.420 64.488 63.100 -0.053 0.000 0.800 36 P CB -0.178 31.542 31.700 0.034 0.000 0.772 37 W N 0.855 122.214 121.300 0.099 0.000 2.392 37 W HA -0.098 4.561 4.660 -0.003 0.000 0.279 37 W C 1.671 178.209 176.519 0.032 0.000 1.225 37 W CA 1.567 58.937 57.345 0.042 0.000 1.233 37 W CB -2.508 26.973 29.460 0.034 0.000 1.122 37 W HN -0.040 nan 8.180 nan 0.000 0.561 38 T N -1.242 113.244 114.554 -0.114 0.000 3.098 38 T HA -0.152 4.196 4.350 -0.002 0.000 0.266 38 T C 1.444 176.264 174.700 0.200 0.000 1.145 38 T CA 1.400 63.553 62.100 0.087 0.000 1.092 38 T CB -0.538 68.366 68.868 0.061 0.000 0.908 38 T HN 0.494 nan 8.240 nan 0.000 0.526 39 Q N 0.874 120.745 119.800 0.119 0.000 2.488 39 Q HA 0.015 4.354 4.340 -0.002 0.000 0.211 39 Q C 2.429 178.421 176.000 -0.013 0.000 0.967 39 Q CA 0.530 56.433 55.803 0.166 0.000 0.926 39 Q CB -0.209 28.592 28.738 0.105 0.000 0.992 39 Q HN 0.764 nan 8.270 nan 0.000 0.506 40 R N -0.271 120.103 120.500 -0.211 0.000 2.193 40 R HA -0.124 4.214 4.340 -0.002 0.000 0.229 40 R C 0.968 176.890 176.300 -0.629 0.000 1.110 40 R CA 1.321 57.157 56.100 -0.441 0.000 0.988 40 R CB -0.393 29.544 30.300 -0.605 0.000 0.871 40 R HN 0.216 nan 8.270 nan 0.000 0.458 41 F N -0.100 119.575 119.950 -0.460 0.000 2.754 41 F HA 0.232 4.759 4.527 0.000 0.000 0.297 41 F C 0.479 175.635 175.800 -1.073 0.000 1.122 41 F CA 0.023 57.524 58.000 -0.832 0.000 1.400 41 F CB 0.362 38.658 39.000 -1.173 0.000 1.117 41 F HN -0.122 nan 8.300 nan 0.000 0.587 42 F N 0.334 120.156 119.950 -0.214 0.000 2.928 42 F HA 0.192 4.717 4.527 -0.003 0.000 0.337 42 F C 1.411 177.070 175.800 -0.235 0.000 1.259 42 F CA -0.606 57.088 58.000 -0.510 0.000 1.267 42 F CB -0.427 38.050 39.000 -0.871 0.000 0.986 42 F HN 0.037 nan 8.300 nan 0.000 0.507 43 E N -0.532 119.650 120.200 -0.030 0.000 2.478 43 E HA -0.117 4.232 4.350 -0.002 0.000 0.198 43 E C 1.468 178.127 176.600 0.099 0.000 1.046 43 E CA 1.141 57.562 56.400 0.035 0.000 0.870 43 E CB -0.107 29.592 29.700 -0.002 0.000 0.818 43 E HN 0.420 nan 8.360 nan 0.000 0.527 44 S N -0.465 115.324 115.700 0.149 0.000 2.556 44 S HA 0.142 4.610 4.470 -0.002 0.000 0.216 44 S C 1.265 176.087 174.600 0.370 0.000 0.970 44 S CA -0.564 57.765 58.200 0.216 0.000 0.912 44 S CB -0.621 62.698 63.200 0.199 0.000 0.790 44 S HN 0.317 nan 8.310 nan 0.000 0.504 45 F N 2.229 122.238 119.950 0.097 0.000 2.743 45 F HA 0.315 4.841 4.527 -0.002 0.000 0.297 45 F C 1.941 177.771 175.800 0.049 0.000 1.131 45 F CA 0.106 58.152 58.000 0.077 0.000 1.426 45 F CB 0.171 39.223 39.000 0.087 0.000 1.116 45 F HN 0.578 nan 8.300 nan 0.000 0.583 46 G N 0.774 109.708 108.800 0.224 0.000 2.481 46 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.230 46 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.230 46 G C -0.999 173.968 174.900 0.112 0.000 1.210 46 G CA -0.321 44.856 45.100 0.127 0.000 0.936 46 G HN 0.181 nan 8.290 nan 0.000 0.583 47 D N 1.169 121.616 120.400 0.079 0.000 2.346 47 D HA 0.471 5.110 4.640 -0.002 0.000 0.260 47 D C 1.221 177.559 176.300 0.064 0.000 1.252 47 D CA 0.172 54.207 54.000 0.060 0.000 0.895 47 D CB 0.043 40.867 40.800 0.039 0.000 1.097 47 D HN 0.492 nan 8.370 nan 0.000 0.489 48 L N 3.023 124.283 121.223 0.063 0.000 3.267 48 L HA 0.109 4.448 4.340 -0.002 0.000 0.289 48 L C 1.904 178.795 176.870 0.035 0.000 1.260 48 L CA -0.196 54.677 54.840 0.056 0.000 1.034 48 L CB 0.140 42.245 42.059 0.077 0.000 1.413 48 L HN 0.381 nan 8.230 nan 0.000 0.594 49 S N -0.904 114.814 115.700 0.029 0.000 2.419 49 S HA -0.067 4.401 4.470 -0.002 0.000 0.233 49 S C 1.045 175.651 174.600 0.011 0.000 1.016 49 S CA 1.088 59.300 58.200 0.020 0.000 0.974 49 S CB -0.466 62.745 63.200 0.019 0.000 0.786 49 S HN 0.533 nan 8.310 nan 0.000 0.492 50 T N -3.783 110.775 114.554 0.007 0.000 2.865 50 T HA 0.596 4.945 4.350 -0.002 0.000 0.294 50 T C -2.759 171.936 174.700 -0.009 0.000 1.119 50 T CA -1.707 60.391 62.100 -0.003 0.000 1.007 50 T CB 1.322 70.188 68.868 -0.003 0.000 1.225 50 T HN -0.202 nan 8.240 nan 0.000 0.515 51 P HA -0.063 nan 4.420 nan 0.000 0.215 51 P C 1.032 178.319 177.300 -0.021 0.000 1.157 51 P CA 1.162 64.245 63.100 -0.028 0.000 0.874 51 P CB 0.001 31.679 31.700 -0.036 0.000 0.790 52 D N -0.641 119.749 120.400 -0.016 0.000 2.117 52 D HA -0.094 4.544 4.640 -0.002 0.000 0.198 52 D C 1.973 178.269 176.300 -0.007 0.000 0.982 52 D CA 1.452 55.444 54.000 -0.013 0.000 0.828 52 D CB -0.534 40.259 40.800 -0.012 0.000 0.967 52 D HN 0.082 nan 8.370 nan 0.000 0.464 53 A N 0.862 123.682 122.820 -0.001 0.000 1.972 53 A HA -0.109 4.209 4.320 -0.002 0.000 0.219 53 A C 2.511 180.102 177.584 0.013 0.000 1.169 53 A CA 1.034 53.075 52.037 0.007 0.000 0.635 53 A CB -0.483 18.525 19.000 0.013 0.000 0.810 53 A HN 0.125 nan 8.150 nan 0.000 0.446 54 V N -0.411 119.508 119.914 0.008 0.000 2.300 54 V HA -0.183 3.936 4.120 -0.002 0.000 0.241 54 V C 2.582 178.676 176.094 0.000 0.000 1.034 54 V CA 1.714 64.021 62.300 0.011 0.000 1.021 54 V CB -0.582 31.241 31.823 -0.001 0.000 0.662 54 V HN 0.462 nan 8.190 nan 0.000 0.458 55 M N 0.726 120.319 119.600 -0.011 0.000 2.202 55 M HA -0.097 4.381 4.480 -0.002 0.000 0.262 55 M C 2.054 178.346 176.300 -0.013 0.000 1.063 55 M CA 2.041 57.332 55.300 -0.015 0.000 1.097 55 M CB -1.676 30.911 32.600 -0.021 0.000 1.382 55 M HN 0.454 nan 8.290 nan 0.000 0.413 56 G N -0.531 108.262 108.800 -0.011 0.000 2.887 56 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.211 56 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.211 56 G C 0.660 175.551 174.900 -0.016 0.000 1.152 56 G CA -0.281 44.811 45.100 -0.013 0.000 0.769 56 G HN 0.405 nan 8.290 nan 0.000 0.541 57 N N 1.834 120.527 118.700 -0.011 0.000 2.414 57 N HA 0.031 4.769 4.740 -0.002 0.000 0.268 57 N C -0.916 174.563 175.510 -0.051 0.000 1.286 57 N CA -1.253 51.786 53.050 -0.018 0.000 0.896 57 N CB 1.859 40.353 38.487 0.012 0.000 1.093 57 N HN 0.011 nan 8.380 nan 0.000 0.480 58 P HA -0.165 nan 4.420 nan 0.000 0.218 58 P C 0.679 177.893 177.300 -0.143 0.000 1.148 58 P CA 1.521 64.573 63.100 -0.080 0.000 0.822 58 P CB 0.379 32.040 31.700 -0.065 0.000 0.784 59 K N -0.402 119.855 120.400 -0.239 0.000 2.097 59 K HA -0.031 4.287 4.320 -0.002 0.000 0.205 59 K C 2.144 178.423 176.600 -0.535 0.000 1.050 59 K CA 0.970 56.942 56.287 -0.525 0.000 0.938 59 K CB -0.589 31.383 32.500 -0.880 0.000 0.718 59 K HN 0.010 nan 8.250 nan 0.000 0.442 60 V N 2.144 121.917 119.914 -0.236 0.000 2.427 60 V HA -0.223 3.895 4.120 -0.002 0.000 0.248 60 V C 2.047 178.144 176.094 0.004 0.000 1.051 60 V CA 1.629 63.930 62.300 0.003 0.000 1.048 60 V CB -0.348 31.506 31.823 0.051 0.000 0.666 60 V HN 0.285 nan 8.190 nan 0.000 0.456 61 K N 0.435 120.814 120.400 -0.036 0.000 2.057 61 K HA -0.089 4.229 4.320 -0.002 0.000 0.206 61 K C 2.310 178.903 176.600 -0.011 0.000 1.050 61 K CA 1.491 57.766 56.287 -0.020 0.000 0.935 61 K CB -0.388 32.094 32.500 -0.029 0.000 0.715 61 K HN 0.463 nan 8.250 nan 0.000 0.439 62 A N 0.991 123.794 122.820 -0.029 0.000 1.930 62 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 62 A C 1.961 179.574 177.584 0.048 0.000 1.175 62 A CA 1.593 53.625 52.037 -0.008 0.000 0.627 62 A CB -0.645 18.328 19.000 -0.045 0.000 0.815 62 A HN 0.322 nan 8.150 nan 0.000 0.443 63 H N -0.407 118.652 119.070 -0.019 0.000 2.357 63 H HA 0.028 4.583 4.556 -0.002 0.000 0.301 63 H C 2.228 177.613 175.328 0.094 0.000 1.082 63 H CA 1.695 57.801 56.048 0.097 0.000 1.342 63 H CB -0.548 29.369 29.762 0.260 0.000 1.389 63 H HN 0.347 nan 8.280 nan 0.000 0.511 64 G N 0.741 109.567 108.800 0.043 0.000 2.469 64 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.219 64 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.219 64 G C 1.692 176.577 174.900 -0.025 0.000 1.150 64 G CA 1.057 46.152 45.100 -0.008 0.000 0.763 64 G HN 0.491 nan 8.290 nan 0.000 0.561 65 K N 0.702 121.096 120.400 -0.010 0.000 2.097 65 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 65 K C 2.359 178.971 176.600 0.019 0.000 1.049 65 K CA 1.555 57.849 56.287 0.011 0.000 0.933 65 K CB -0.260 32.247 32.500 0.012 0.000 0.717 65 K HN 0.322 nan 8.250 nan 0.000 0.442 66 K N 0.604 120.992 120.400 -0.020 0.000 1.985 66 K HA -0.107 4.212 4.320 -0.002 0.000 0.210 66 K C 2.055 178.650 176.600 -0.008 0.000 1.047 66 K CA 1.496 57.772 56.287 -0.018 0.000 0.932 66 K CB -0.093 32.370 32.500 -0.063 0.000 0.716 66 K HN 0.013 nan 8.250 nan 0.000 0.439 67 V N 1.942 121.797 119.914 -0.098 0.000 2.252 67 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 67 V C 2.369 178.531 176.094 0.113 0.000 1.056 67 V CA 1.723 64.020 62.300 -0.005 0.000 1.022 67 V CB -0.346 31.447 31.823 -0.049 0.000 0.641 67 V HN 0.428 nan 8.190 nan 0.000 0.445 68 L N -0.085 121.198 121.223 0.100 0.000 2.275 68 L HA -0.059 4.280 4.340 -0.002 0.000 0.215 68 L C 2.408 179.463 176.870 0.308 0.000 1.119 68 L CA 1.463 56.423 54.840 0.199 0.000 0.790 68 L CB -1.035 41.109 42.059 0.140 0.000 0.919 68 L HN 0.514 nan 8.230 nan 0.000 0.443 69 G N -0.409 108.514 108.800 0.205 0.000 2.453 69 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.215 69 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.215 69 G C 1.720 176.754 174.900 0.225 0.000 1.201 69 G CA 0.781 45.998 45.100 0.195 0.000 0.784 69 G HN 0.475 nan 8.290 nan 0.000 0.545 70 A N 0.235 123.188 122.820 0.222 0.000 1.940 70 A HA 0.017 4.336 4.320 -0.002 0.000 0.219 70 A C 2.211 180.015 177.584 0.367 0.000 1.176 70 A CA 1.665 53.855 52.037 0.255 0.000 0.631 70 A CB -0.584 18.584 19.000 0.281 0.000 0.814 70 A HN 0.444 nan 8.150 nan 0.000 0.446 71 F N 1.205 121.292 119.950 0.228 0.000 2.134 71 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 71 F C 2.549 178.411 175.800 0.104 0.000 1.097 71 F CA 1.935 60.053 58.000 0.196 0.000 1.264 71 F CB -0.147 38.908 39.000 0.092 0.000 1.001 71 F HN 0.210 nan 8.300 nan 0.000 0.479 72 S N 0.242 116.170 115.700 0.380 0.000 2.368 72 S HA -0.215 4.254 4.470 -0.002 0.000 0.225 72 S C 1.464 176.104 174.600 0.067 0.000 1.030 72 S CA 1.531 59.890 58.200 0.265 0.000 0.999 72 S CB -0.506 62.996 63.200 0.502 0.000 0.844 72 S HN 0.446 nan 8.310 nan 0.000 0.459 73 D N 1.221 121.676 120.400 0.092 0.000 2.178 73 D HA -0.021 4.617 4.640 -0.002 0.000 0.201 73 D C 2.118 178.408 176.300 -0.016 0.000 0.980 73 D CA 1.126 55.151 54.000 0.042 0.000 0.842 73 D CB -0.822 39.990 40.800 0.021 0.000 0.948 73 D HN 0.452 nan 8.370 nan 0.000 0.472 74 G N 0.620 109.357 108.800 -0.105 0.000 2.422 74 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 74 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 74 G C 1.496 176.271 174.900 -0.207 0.000 1.146 74 G CA 0.106 45.107 45.100 -0.166 0.000 0.769 74 G HN 0.267 nan 8.290 nan 0.000 0.547 75 L N 0.596 121.623 121.223 -0.326 0.000 2.549 75 L HA 0.067 4.405 4.340 -0.002 0.000 0.229 75 L C 2.727 179.432 176.870 -0.275 0.000 1.158 75 L CA 0.901 55.513 54.840 -0.381 0.000 0.842 75 L CB -0.256 41.460 42.059 -0.572 0.000 0.952 75 L HN 0.374 nan 8.230 nan 0.000 0.452 76 A N -1.841 120.816 122.820 -0.272 0.000 2.348 76 A HA 0.063 4.381 4.320 -0.002 0.000 0.224 76 A C 0.461 177.586 177.584 -0.764 0.000 1.227 76 A CA 0.002 51.777 52.037 -0.437 0.000 0.885 76 A CB -0.287 18.459 19.000 -0.423 0.000 0.933 76 A HN 0.500 nan 8.150 nan 0.000 0.506 77 H N -1.386 117.589 119.070 -0.157 0.000 2.790 77 H HA 0.273 4.827 4.556 -0.002 0.000 0.232 77 H C 0.624 175.862 175.328 -0.149 0.000 1.313 77 H CA -0.478 55.479 56.048 -0.151 0.000 1.011 77 H CB 0.404 30.058 29.762 -0.180 0.000 2.105 77 H HN 0.171 nan 8.280 nan 0.000 0.580 78 L N 0.601 121.760 121.223 -0.106 0.000 2.349 78 L HA -0.143 4.196 4.340 -0.002 0.000 0.220 78 L C 1.368 178.189 176.870 -0.081 0.000 1.130 78 L CA 1.541 56.311 54.840 -0.116 0.000 0.791 78 L CB -0.162 41.801 42.059 -0.159 0.000 0.918 78 L HN 0.434 nan 8.230 nan 0.000 0.444 79 D N -1.378 118.986 120.400 -0.060 0.000 2.213 79 D HA -0.047 4.592 4.640 -0.002 0.000 0.205 79 D C 0.732 177.009 176.300 -0.038 0.000 0.961 79 D CA 0.617 54.589 54.000 -0.047 0.000 0.853 79 D CB 0.158 40.934 40.800 -0.038 0.000 0.967 79 D HN 0.159 nan 8.370 nan 0.000 0.496 80 N N 0.056 118.737 118.700 -0.031 0.000 2.733 80 N HA 0.157 4.895 4.740 -0.002 0.000 0.271 80 N C 0.503 175.970 175.510 -0.071 0.000 1.720 80 N CA -0.038 52.981 53.050 -0.052 0.000 0.803 80 N CB 0.114 38.569 38.487 -0.054 0.000 1.208 80 N HN -0.045 nan 8.380 nan 0.000 0.498 81 L N 0.409 121.605 121.223 -0.045 0.000 2.056 81 L HA -0.042 4.296 4.340 -0.002 0.000 0.207 81 L C 2.048 178.931 176.870 0.023 0.000 1.078 81 L CA 0.964 55.821 54.840 0.028 0.000 0.749 81 L CB -0.102 42.000 42.059 0.072 0.000 0.901 81 L HN 0.335 nan 8.230 nan 0.000 0.433 82 K N 0.115 120.451 120.400 -0.106 0.000 2.063 82 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 82 K C 2.129 178.602 176.600 -0.212 0.000 1.048 82 K CA 1.467 57.568 56.287 -0.310 0.000 0.928 82 K CB -0.545 31.647 32.500 -0.513 0.000 0.713 82 K HN 0.409 nan 8.250 nan 0.000 0.442 83 G N 0.919 109.630 108.800 -0.148 0.000 2.433 83 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.216 83 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.216 83 G C 1.521 176.336 174.900 -0.142 0.000 1.186 83 G CA 1.354 46.389 45.100 -0.109 0.000 0.779 83 G HN 0.211 nan 8.290 nan 0.000 0.543 84 T N 1.005 115.414 114.554 -0.242 0.000 2.635 84 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 84 T C 1.877 176.289 174.700 -0.480 0.000 1.040 84 T CA 1.284 63.112 62.100 -0.454 0.000 1.156 84 T CB -0.365 68.122 68.868 -0.635 0.000 0.863 84 T HN 0.271 nan 8.240 nan 0.000 0.430 85 F N 0.731 120.639 119.950 -0.071 0.000 2.797 85 F HA 0.415 4.941 4.527 -0.002 0.000 0.302 85 F C 2.208 178.042 175.800 0.058 0.000 1.130 85 F CA -0.281 57.701 58.000 -0.029 0.000 1.387 85 F CB -0.280 38.678 39.000 -0.071 0.000 1.107 85 F HN 0.110 nan 8.300 nan 0.000 0.577 86 A N 0.474 123.423 122.820 0.215 0.000 1.908 86 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 86 A C 2.340 180.015 177.584 0.153 0.000 1.181 86 A CA 2.450 54.654 52.037 0.279 0.000 0.627 86 A CB -1.260 17.903 19.000 0.272 0.000 0.818 86 A HN 0.392 nan 8.150 nan 0.000 0.445 87 T N -2.142 112.470 114.554 0.097 0.000 2.904 87 T HA -0.032 4.316 4.350 -0.002 0.000 0.267 87 T C 1.672 176.437 174.700 0.109 0.000 1.059 87 T CA 1.238 63.381 62.100 0.072 0.000 1.137 87 T CB -0.282 68.610 68.868 0.039 0.000 0.879 87 T HN 0.101 nan 8.240 nan 0.000 0.467 88 L N 1.682 123.004 121.223 0.166 0.000 2.056 88 L HA 0.107 4.445 4.340 -0.002 0.000 0.207 88 L C 2.913 179.955 176.870 0.286 0.000 1.078 88 L CA 1.409 56.404 54.840 0.258 0.000 0.749 88 L CB -1.261 40.978 42.059 0.300 0.000 0.901 88 L HN 0.390 nan 8.230 nan 0.000 0.433 89 S N -0.745 115.076 115.700 0.203 0.000 2.359 89 S HA -0.232 4.236 4.470 -0.002 0.000 0.224 89 S C 1.872 176.522 174.600 0.083 0.000 1.035 89 S CA 1.674 59.985 58.200 0.184 0.000 1.018 89 S CB -0.183 63.135 63.200 0.196 0.000 0.876 89 S HN 0.567 nan 8.310 nan 0.000 0.448 90 E N 0.269 120.490 120.200 0.034 0.000 2.077 90 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 90 E C 2.138 178.708 176.600 -0.050 0.000 0.989 90 E CA 1.330 57.710 56.400 -0.034 0.000 0.800 90 E CB -0.309 29.385 29.700 -0.011 0.000 0.746 90 E HN 0.479 nan 8.360 nan 0.000 0.452 91 L N 0.490 121.721 121.223 0.014 0.000 2.017 91 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 91 L C 2.108 178.918 176.870 -0.101 0.000 1.073 91 L CA 1.908 56.727 54.840 -0.036 0.000 0.745 91 L CB -0.271 41.787 42.059 -0.002 0.000 0.894 91 L HN 0.083 nan 8.230 nan 0.000 0.432 92 H N -1.944 117.115 119.070 -0.018 0.000 2.387 92 H HA -0.210 4.344 4.556 -0.003 0.000 0.299 92 H C 2.339 177.596 175.328 -0.119 0.000 1.099 92 H CA 1.895 57.973 56.048 0.050 0.000 1.315 92 H CB -0.516 29.467 29.762 0.368 0.000 1.380 92 H HN 0.575 nan 8.280 nan 0.000 0.513 93 C N 0.417 119.493 119.300 -0.375 0.000 2.610 93 C HA -0.109 4.350 4.460 -0.002 0.000 0.285 93 C C 2.329 177.129 174.990 -0.317 0.000 1.267 93 C CA 1.180 59.751 59.018 -0.745 0.000 1.716 93 C CB -0.540 26.511 27.740 -1.149 0.000 2.117 93 C HN 0.562 nan 8.230 nan 0.000 0.481 94 D N 0.067 120.325 120.400 -0.235 0.000 2.178 94 D HA -0.063 4.575 4.640 -0.002 0.000 0.202 94 D C 2.116 178.271 176.300 -0.241 0.000 0.974 94 D CA 1.337 55.264 54.000 -0.122 0.000 0.841 94 D CB -0.226 40.565 40.800 -0.014 0.000 0.953 94 D HN 0.483 nan 8.370 nan 0.000 0.478 95 K N -0.568 119.641 120.400 -0.318 0.000 2.286 95 K HA 0.272 4.590 4.320 -0.002 0.000 0.203 95 K C 2.060 178.325 176.600 -0.558 0.000 1.078 95 K CA 0.070 56.145 56.287 -0.353 0.000 0.957 95 K CB 0.257 32.647 32.500 -0.183 0.000 1.018 95 K HN -0.025 nan 8.250 nan 0.000 0.484 96 L N 0.213 121.165 121.223 -0.451 0.000 2.270 96 L HA 0.036 4.374 4.340 -0.002 0.000 0.210 96 L C -0.272 176.452 176.870 -0.244 0.000 1.104 96 L CA 0.295 54.940 54.840 -0.325 0.000 0.804 96 L CB -0.529 41.346 42.059 -0.307 0.000 0.937 96 L HN 0.423 nan 8.230 nan 0.000 0.450 97 H N -0.815 118.266 119.070 0.019 0.000 2.748 97 H HA -0.098 4.457 4.556 -0.002 0.000 0.322 97 H C -0.404 175.019 175.328 0.158 0.000 1.208 97 H CA 0.098 56.196 56.048 0.085 0.000 1.151 97 H CB -2.171 27.646 29.762 0.091 0.000 1.505 97 H HN 0.074 nan 8.280 nan 0.000 0.429 98 V N 1.623 121.625 119.914 0.147 0.000 2.364 98 V HA 0.035 4.153 4.120 -0.002 0.000 0.272 98 V C 0.981 177.072 176.094 -0.006 0.000 1.036 98 V CA -0.580 61.650 62.300 -0.116 0.000 0.880 98 V CB 1.688 33.309 31.823 -0.337 0.000 0.991 98 V HN 0.332 nan 8.190 nan 0.000 0.460 99 D N 7.964 128.372 120.400 0.015 0.000 2.472 99 D HA 0.056 4.694 4.640 -0.002 0.000 0.248 99 D C -1.460 174.576 176.300 -0.441 0.000 1.174 99 D CA -1.561 52.380 54.000 -0.099 0.000 0.883 99 D CB 1.744 42.562 40.800 0.029 0.000 1.149 99 D HN 0.233 nan 8.370 nan 0.000 0.488 100 P HA -0.143 nan 4.420 nan 0.000 0.221 100 P C 0.954 177.969 177.300 -0.475 0.000 1.145 100 P CA 0.773 63.424 63.100 -0.749 0.000 0.795 100 P CB 0.270 31.656 31.700 -0.523 0.000 0.775 101 E N 0.442 120.468 120.200 -0.290 0.000 2.209 101 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 101 E C 1.523 178.015 176.600 -0.181 0.000 0.993 101 E CA 1.486 57.791 56.400 -0.159 0.000 0.819 101 E CB -1.146 28.509 29.700 -0.075 0.000 0.745 101 E HN 0.278 nan 8.360 nan 0.000 0.477 102 N N -1.023 117.502 118.700 -0.293 0.000 2.149 102 N HA -0.156 4.583 4.740 -0.002 0.000 0.188 102 N C 1.172 176.574 175.510 -0.179 0.000 1.019 102 N CA 1.429 54.326 53.050 -0.254 0.000 0.857 102 N CB -0.238 38.051 38.487 -0.330 0.000 0.997 102 N HN 0.171 nan 8.380 nan 0.000 0.426 103 F N 1.193 121.094 119.950 -0.082 0.000 2.234 103 F HA -0.017 4.509 4.527 -0.001 0.000 0.299 103 F C 2.093 177.852 175.800 -0.068 0.000 1.087 103 F CA 0.743 58.688 58.000 -0.091 0.000 1.340 103 F CB -0.467 38.451 39.000 -0.137 0.000 1.031 103 F HN 0.059 nan 8.300 nan 0.000 0.500 104 R N 0.297 120.832 120.500 0.059 0.000 2.093 104 R HA 0.038 4.377 4.340 -0.002 0.000 0.224 104 R C 2.133 178.420 176.300 -0.022 0.000 1.101 104 R CA 0.876 56.991 56.100 0.025 0.000 0.979 104 R CB -0.956 29.346 30.300 0.003 0.000 0.877 104 R HN 0.317 nan 8.270 nan 0.000 0.441 105 L N 1.079 122.241 121.223 -0.101 0.000 2.017 105 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 105 L C 2.531 179.369 176.870 -0.054 0.000 1.073 105 L CA 0.898 55.607 54.840 -0.219 0.000 0.745 105 L CB -0.526 41.256 42.059 -0.462 0.000 0.894 105 L HN 0.124 nan 8.230 nan 0.000 0.432 106 L N 0.348 121.574 121.223 0.004 0.000 2.079 106 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 106 L C 2.320 179.211 176.870 0.035 0.000 1.081 106 L CA 2.094 56.962 54.840 0.047 0.000 0.752 106 L CB -1.002 41.105 42.059 0.080 0.000 0.896 106 L HN 0.153 nan 8.230 nan 0.000 0.433 107 G N -0.928 107.903 108.800 0.051 0.000 2.418 107 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 107 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 107 G C 1.444 176.390 174.900 0.076 0.000 1.158 107 G CA 0.772 45.913 45.100 0.070 0.000 0.771 107 G HN 0.441 nan 8.290 nan 0.000 0.545 108 N N 0.326 119.069 118.700 0.073 0.000 2.142 108 N HA -0.082 4.657 4.740 -0.002 0.000 0.186 108 N C 2.344 177.910 175.510 0.093 0.000 1.023 108 N CA 0.956 54.062 53.050 0.094 0.000 0.852 108 N CB -0.500 38.042 38.487 0.092 0.000 0.998 108 N HN 0.181 nan 8.380 nan 0.000 0.424 109 V N 1.490 121.462 119.914 0.097 0.000 2.295 109 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 109 V C 2.402 178.496 176.094 0.002 0.000 1.049 109 V CA 1.068 63.412 62.300 0.074 0.000 1.024 109 V CB -0.569 31.318 31.823 0.108 0.000 0.648 109 V HN 0.196 nan 8.190 nan 0.000 0.447 110 L N 0.052 121.264 121.223 -0.017 0.000 2.013 110 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 110 L C 2.367 179.187 176.870 -0.083 0.000 1.073 110 L CA 1.994 56.789 54.840 -0.074 0.000 0.753 110 L CB -0.555 41.428 42.059 -0.127 0.000 0.890 110 L HN 0.134 nan 8.230 nan 0.000 0.432 111 V N -1.075 118.834 119.914 -0.009 0.000 2.332 111 V HA -0.381 3.737 4.120 -0.002 0.000 0.248 111 V C 2.618 178.636 176.094 -0.126 0.000 1.055 111 V CA 1.990 64.288 62.300 -0.002 0.000 1.038 111 V CB -0.884 31.050 31.823 0.185 0.000 0.651 111 V HN 0.683 nan 8.190 nan 0.000 0.450 112 C N -0.917 118.357 119.300 -0.044 0.000 2.440 112 C HA -0.081 4.378 4.460 -0.002 0.000 0.278 112 C C 2.738 177.677 174.990 -0.085 0.000 1.295 112 C CA 0.660 59.652 59.018 -0.043 0.000 1.738 112 C CB -0.806 26.930 27.740 -0.006 0.000 1.987 112 C HN 0.448 nan 8.230 nan 0.000 0.492 113 V N 1.015 120.860 119.914 -0.115 0.000 2.307 113 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 113 V C 2.326 178.299 176.094 -0.201 0.000 1.045 113 V CA 1.836 64.064 62.300 -0.121 0.000 1.024 113 V CB -0.549 31.165 31.823 -0.181 0.000 0.651 113 V HN 0.553 nan 8.190 nan 0.000 0.449 114 L N -0.036 120.972 121.223 -0.358 0.000 2.093 114 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 114 L C 2.699 179.258 176.870 -0.519 0.000 1.085 114 L CA 1.446 56.012 54.840 -0.458 0.000 0.755 114 L CB -0.804 40.802 42.059 -0.755 0.000 0.904 114 L HN 0.359 nan 8.230 nan 0.000 0.435 115 A N -0.980 121.450 122.820 -0.649 0.000 1.898 115 A HA -0.262 4.056 4.320 -0.002 0.000 0.216 115 A C 2.254 179.843 177.584 0.008 0.000 1.181 115 A CA 1.510 53.370 52.037 -0.294 0.000 0.620 115 A CB -0.952 18.010 19.000 -0.063 0.000 0.819 115 A HN 0.486 nan 8.150 nan 0.000 0.442 116 H N -1.209 117.828 119.070 -0.056 0.000 2.319 116 H HA -0.200 4.355 4.556 -0.002 0.000 0.297 116 H C 2.045 177.374 175.328 0.002 0.000 1.097 116 H CA 2.121 58.176 56.048 0.012 0.000 1.285 116 H CB -0.137 29.669 29.762 0.073 0.000 1.368 116 H HN 0.733 nan 8.280 nan 0.000 0.495 117 H N -1.428 117.494 119.070 -0.245 0.000 2.343 117 H HA -0.084 4.471 4.556 -0.003 0.000 0.303 117 H C 1.705 176.716 175.328 -0.528 0.000 1.068 117 H CA 1.039 56.810 56.048 -0.461 0.000 1.359 117 H CB -0.018 29.413 29.762 -0.551 0.000 1.402 117 H HN 0.333 nan 8.280 nan 0.000 0.515 118 F N 0.690 120.635 119.950 -0.008 0.000 2.776 118 F HA 0.142 4.668 4.527 -0.003 0.000 0.300 118 F C 1.897 177.721 175.800 0.040 0.000 1.116 118 F CA 0.358 58.371 58.000 0.021 0.000 1.375 118 F CB 0.140 39.184 39.000 0.072 0.000 1.109 118 F HN 0.243 nan 8.300 nan 0.000 0.585 119 G N 1.531 110.410 108.800 0.132 0.000 2.652 119 G HA2 -0.481 3.478 3.960 -0.002 0.000 0.318 119 G HA3 -0.481 3.478 3.960 -0.002 0.000 0.318 119 G C 1.466 176.474 174.900 0.182 0.000 1.295 119 G CA 0.662 45.826 45.100 0.107 0.000 0.999 119 G HN 0.314 nan 8.290 nan 0.000 0.548 120 K N 1.580 122.059 120.400 0.132 0.000 2.362 120 K HA -0.129 4.190 4.320 -0.002 0.000 0.202 120 K C 2.139 178.827 176.600 0.147 0.000 1.045 120 K CA 2.526 58.887 56.287 0.123 0.000 0.936 120 K CB -0.352 32.196 32.500 0.081 0.000 0.747 120 K HN 0.739 nan 8.250 nan 0.000 0.467 121 E N -0.655 119.663 120.200 0.196 0.000 2.274 121 E HA -0.089 4.259 4.350 -0.002 0.000 0.194 121 E C -0.288 176.437 176.600 0.208 0.000 0.996 121 E CA 0.064 56.580 56.400 0.194 0.000 0.840 121 E CB 0.012 29.869 29.700 0.260 0.000 0.772 121 E HN 0.218 nan 8.360 nan 0.000 0.491 122 F N 2.401 122.408 119.950 0.096 0.000 2.541 122 F HA 0.090 4.616 4.527 -0.002 0.000 0.351 122 F C 0.208 176.048 175.800 0.067 0.000 1.209 122 F CA -0.448 57.592 58.000 0.067 0.000 1.277 122 F CB -0.198 38.854 39.000 0.088 0.000 1.632 122 F HN -0.209 nan 8.300 nan 0.000 0.619 123 T N 2.011 116.528 114.554 -0.062 0.000 2.860 123 T HA 0.186 4.534 4.350 -0.002 0.000 0.299 123 T C -1.584 173.029 174.700 -0.144 0.000 1.045 123 T CA -1.434 60.630 62.100 -0.060 0.000 1.071 123 T CB 1.125 69.971 68.868 -0.036 0.000 0.985 123 T HN 0.182 nan 8.240 nan 0.000 0.537 124 P HA -0.091 nan 4.420 nan 0.000 0.217 124 P C -1.423 175.824 177.300 -0.089 0.000 1.162 124 P CA 1.560 64.627 63.100 -0.054 0.000 0.901 124 P CB -1.190 30.503 31.700 -0.012 0.000 0.793 125 P HA -0.080 nan 4.420 nan 0.000 0.218 125 P C 1.519 178.750 177.300 -0.116 0.000 1.149 125 P CA 0.999 64.053 63.100 -0.075 0.000 0.817 125 P CB -0.368 31.300 31.700 -0.053 0.000 0.785 126 V N -0.209 119.588 119.914 -0.195 0.000 2.488 126 V HA -0.197 3.921 4.120 -0.002 0.000 0.246 126 V C 2.708 178.599 176.094 -0.338 0.000 1.046 126 V CA 1.560 63.720 62.300 -0.232 0.000 1.053 126 V CB -1.097 30.569 31.823 -0.261 0.000 0.679 126 V HN 0.172 nan 8.190 nan 0.000 0.458 127 Q N 0.460 119.911 119.800 -0.582 0.000 2.084 127 Q HA -0.227 4.111 4.340 -0.002 0.000 0.202 127 Q C 2.237 178.215 176.000 -0.037 0.000 0.978 127 Q CA 2.124 57.674 55.803 -0.422 0.000 0.844 127 Q CB -0.274 28.339 28.738 -0.208 0.000 0.898 127 Q HN 0.599 nan 8.270 nan 0.000 0.426 128 A N 0.793 123.583 122.820 -0.049 0.000 1.940 128 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 128 A C 2.265 179.851 177.584 0.004 0.000 1.176 128 A CA 1.756 53.793 52.037 0.000 0.000 0.631 128 A CB -0.898 18.096 19.000 -0.011 0.000 0.814 128 A HN 0.587 nan 8.150 nan 0.000 0.446 129 A N -1.508 121.294 122.820 -0.029 0.000 1.873 129 A HA -0.052 4.266 4.320 -0.002 0.000 0.215 129 A C 2.084 179.619 177.584 -0.082 0.000 1.186 129 A CA 1.487 53.474 52.037 -0.083 0.000 0.616 129 A CB -0.820 18.093 19.000 -0.145 0.000 0.823 129 A HN 0.549 nan 8.150 nan 0.000 0.442 130 Y N 0.391 120.703 120.300 0.020 0.000 2.224 130 Y HA -0.223 4.325 4.550 -0.002 0.000 0.289 130 Y C 2.866 178.836 175.900 0.117 0.000 1.146 130 Y CA 1.745 59.916 58.100 0.119 0.000 1.182 130 Y CB -0.088 38.541 38.460 0.282 0.000 0.983 130 Y HN 0.320 nan 8.280 nan 0.000 0.524 131 Q N 0.487 120.419 119.800 0.220 0.000 2.061 131 Q HA -0.215 4.123 4.340 -0.002 0.000 0.204 131 Q C 2.106 178.163 176.000 0.094 0.000 0.984 131 Q CA 1.552 57.447 55.803 0.155 0.000 0.846 131 Q CB -0.397 28.411 28.738 0.117 0.000 0.902 131 Q HN 0.482 nan 8.270 nan 0.000 0.421 132 K N -0.057 120.372 120.400 0.049 0.000 2.097 132 K HA -0.095 4.223 4.320 -0.002 0.000 0.206 132 K C 2.197 178.792 176.600 -0.007 0.000 1.049 132 K CA 1.195 57.489 56.287 0.013 0.000 0.933 132 K CB -0.021 32.470 32.500 -0.016 0.000 0.717 132 K HN -0.010 nan 8.250 nan 0.000 0.442 133 V N 1.084 120.984 119.914 -0.024 0.000 2.307 133 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 133 V C 2.313 178.418 176.094 0.017 0.000 1.045 133 V CA 1.818 64.080 62.300 -0.063 0.000 1.024 133 V CB -0.456 31.260 31.823 -0.179 0.000 0.651 133 V HN 0.248 nan 8.190 nan 0.000 0.449 134 V N -0.638 119.362 119.914 0.145 0.000 2.515 134 V HA -0.107 4.012 4.120 -0.002 0.000 0.250 134 V C 2.436 178.583 176.094 0.087 0.000 1.058 134 V CA 1.848 64.264 62.300 0.193 0.000 1.064 134 V CB -1.275 30.689 31.823 0.235 0.000 0.675 134 V HN 0.372 nan 8.190 nan 0.000 0.461 135 A N 1.461 124.317 122.820 0.060 0.000 1.873 135 A HA 0.110 4.429 4.320 -0.002 0.000 0.215 135 A C 2.422 180.004 177.584 -0.003 0.000 1.186 135 A CA 1.808 53.864 52.037 0.031 0.000 0.616 135 A CB -1.529 17.491 19.000 0.034 0.000 0.823 135 A HN 0.686 nan 8.150 nan 0.000 0.442 136 G N -0.436 108.351 108.800 -0.021 0.000 2.440 136 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.218 136 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.218 136 G C 1.497 176.346 174.900 -0.085 0.000 1.154 136 G CA 1.370 46.442 45.100 -0.047 0.000 0.767 136 G HN 0.327 nan 8.290 nan 0.000 0.552 137 V N 1.443 121.280 119.914 -0.129 0.000 2.358 137 V HA -0.086 4.033 4.120 -0.002 0.000 0.246 137 V C 3.305 179.207 176.094 -0.319 0.000 1.047 137 V CA 1.910 64.037 62.300 -0.287 0.000 1.035 137 V CB -0.825 30.792 31.823 -0.343 0.000 0.658 137 V HN 0.475 nan 8.190 nan 0.000 0.452 138 A N 0.453 123.185 122.820 -0.146 0.000 1.902 138 A HA -0.268 4.050 4.320 -0.002 0.000 0.217 138 A C 2.045 179.598 177.584 -0.051 0.000 1.181 138 A CA 2.286 54.278 52.037 -0.076 0.000 0.623 138 A CB -0.856 18.180 19.000 0.059 0.000 0.818 138 A HN 0.698 nan 8.150 nan 0.000 0.443 139 N N 0.070 118.749 118.700 -0.034 0.000 2.120 139 N HA -0.070 4.669 4.740 -0.002 0.000 0.188 139 N C 1.950 177.472 175.510 0.021 0.000 1.024 139 N CA 1.017 54.071 53.050 0.006 0.000 0.852 139 N CB -0.252 38.239 38.487 0.007 0.000 1.003 139 N HN 0.499 nan 8.380 nan 0.000 0.424 140 A N 1.121 123.915 122.820 -0.044 0.000 1.933 140 A HA -0.053 4.265 4.320 -0.002 0.000 0.218 140 A C 2.074 179.700 177.584 0.071 0.000 1.175 140 A CA 0.961 52.999 52.037 0.002 0.000 0.628 140 A CB -0.593 18.421 19.000 0.023 0.000 0.814 140 A HN 0.203 nan 8.150 nan 0.000 0.444 141 L N -1.217 119.882 121.223 -0.206 0.000 2.376 141 L HA -0.070 4.268 4.340 -0.002 0.000 0.219 141 L C 2.556 179.464 176.870 0.064 0.000 1.133 141 L CA 0.736 55.381 54.840 -0.325 0.000 0.816 141 L CB -0.128 41.241 42.059 -1.150 0.000 0.933 141 L HN 0.450 nan 8.230 nan 0.000 0.449 142 A N -1.302 121.604 122.820 0.143 0.000 2.303 142 A HA -0.071 4.247 4.320 -0.002 0.000 0.217 142 A C 1.854 179.611 177.584 0.289 0.000 1.205 142 A CA 0.355 52.506 52.037 0.190 0.000 0.875 142 A CB -0.612 18.397 19.000 0.016 0.000 0.910 142 A HN 0.616 nan 8.150 nan 0.000 0.501 143 H N -0.165 119.006 119.070 0.168 0.000 2.422 143 H HA 0.015 4.570 4.556 -0.002 0.000 0.298 143 H C 1.095 176.535 175.328 0.186 0.000 1.098 143 H CA 1.893 58.027 56.048 0.144 0.000 1.315 143 H CB 0.118 29.934 29.762 0.090 0.000 1.382 143 H HN 0.152 nan 8.280 nan 0.000 0.523 144 K N 0.556 120.780 120.400 -0.294 0.000 2.417 144 K HA 0.042 4.361 4.320 -0.002 0.000 0.196 144 K C -0.648 176.009 176.600 0.095 0.000 1.023 144 K CA -0.196 55.959 56.287 -0.222 0.000 1.122 144 K CB -0.004 32.319 32.500 -0.293 0.000 0.850 144 K HN 0.395 nan 8.250 nan 0.000 0.521 145 Y N 1.346 121.677 120.300 0.051 0.000 2.397 145 Y HA -0.010 4.538 4.550 -0.003 0.000 0.335 145 Y C 1.139 177.113 175.900 0.124 0.000 1.213 145 Y CA 0.167 58.314 58.100 0.078 0.000 1.391 145 Y CB 0.570 39.062 38.460 0.054 0.000 1.293 145 Y HN 0.288 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.146 119.070 0.126 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.093 56.048 0.076 0.000 1.023 146 H CB 0.000 29.777 29.762 0.025 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496