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 2wro_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 L N 0.618 121.841 121.223 -0.001 0.000 2.464 6 L HA 0.620 4.960 4.340 -0.000 0.000 0.264 6 L C 1.536 178.406 176.870 -0.001 0.000 1.199 6 L CA -0.749 54.091 54.840 -0.001 0.000 0.818 6 L CB 0.625 42.684 42.059 -0.000 0.000 1.102 6 L HN 0.413 nan 8.230 nan 0.000 0.473 7 R N 2.092 122.592 120.500 -0.000 0.000 2.092 7 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 7 R C -1.450 174.850 176.300 -0.000 0.000 1.140 7 R CA 1.110 57.210 56.100 -0.000 0.000 0.910 7 R CB -1.661 28.639 30.300 -0.000 0.000 0.822 7 R HN 0.763 nan 8.270 nan 0.000 0.433 8 P HA 0.143 nan 4.420 nan 0.000 0.260 8 P C -1.352 175.948 177.300 -0.000 0.000 1.651 8 P CA 0.421 63.521 63.100 -0.000 0.000 1.139 8 P CB 0.545 32.245 31.700 -0.000 0.000 1.756 9 N N 3.634 122.334 118.700 -0.000 0.000 2.247 9 N HA 0.004 4.744 4.740 -0.000 0.000 0.317 9 N C -0.948 174.562 175.510 -0.000 0.000 0.873 9 N CA 0.002 53.051 53.050 -0.000 0.000 0.629 9 N CB -0.877 37.610 38.487 -0.000 0.000 2.199 9 N HN -0.046 nan 8.380 nan 0.000 0.945 10 P HA -0.046 nan 4.420 nan 0.000 0.221 10 P C 0.641 177.940 177.300 -0.001 0.000 1.160 10 P CA 2.125 65.225 63.100 -0.001 0.000 0.933 10 P CB -1.007 30.693 31.700 -0.001 0.000 0.793 11 G N 0.719 109.519 108.800 -0.000 0.000 3.556 11 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.507 11 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.507 11 G C 0.316 175.216 174.900 -0.001 0.000 0.819 11 G CA -0.094 45.006 45.100 -0.000 0.000 1.238 11 G HN 0.632 nan 8.290 nan 0.000 0.566 12 A N 2.591 125.411 122.820 -0.001 0.000 2.632 12 A HA 0.267 4.587 4.320 -0.000 0.000 0.229 12 A C 1.157 178.741 177.584 -0.001 0.000 1.047 12 A CA 1.414 53.451 52.037 -0.001 0.000 0.754 12 A CB 0.089 19.089 19.000 -0.001 0.000 0.969 12 A HN 1.400 nan 8.150 nan 0.000 0.509 13 N N -0.064 118.636 118.700 -0.001 0.000 2.260 13 N HA 0.056 4.796 4.740 -0.000 0.000 0.270 13 N C 0.641 176.150 175.510 -0.001 0.000 1.281 13 N CA 0.463 53.513 53.050 -0.001 0.000 0.918 13 N CB 0.059 38.545 38.487 -0.001 0.000 1.028 13 N HN 0.579 nan 8.380 nan 0.000 0.482 14 K N 0.346 120.746 120.400 -0.001 0.000 2.665 14 K HA 0.142 4.462 4.320 -0.000 0.000 0.214 14 K C -0.180 176.419 176.600 -0.002 0.000 1.032 14 K CA 0.339 56.625 56.287 -0.001 0.000 1.198 14 K CB 0.074 32.574 32.500 -0.001 0.000 0.941 14 K HN 0.287 nan 8.250 nan 0.000 0.491 15 R N 0.391 120.890 120.500 -0.001 0.000 2.487 15 R HA -0.016 4.324 4.340 -0.000 0.000 0.159 15 R C 0.540 176.839 176.300 -0.001 0.000 1.227 15 R CA -0.020 56.079 56.100 -0.002 0.000 0.887 15 R CB -0.127 30.172 30.300 -0.002 0.000 1.348 15 R HN 0.114 nan 8.270 nan 0.000 0.623 16 R N 0.822 121.322 120.500 -0.001 0.000 2.066 16 R HA 0.168 4.508 4.340 -0.000 0.000 0.224 16 R C 0.345 176.644 176.300 -0.001 0.000 1.122 16 R CA 1.294 57.393 56.100 -0.001 0.000 0.974 16 R CB -0.153 30.147 30.300 -0.001 0.000 0.871 16 R HN 0.193 nan 8.270 nan 0.000 0.435 17 K N 0.222 120.621 120.400 -0.001 0.000 3.244 17 K HA -0.188 4.132 4.320 -0.000 0.000 0.270 17 K C 0.211 176.811 176.600 -0.000 0.000 1.016 17 K CA 0.390 56.677 56.287 -0.001 0.000 0.754 17 K CB -0.419 32.080 32.500 -0.002 0.000 1.326 17 K HN 0.284 nan 8.250 nan 0.000 0.465 18 R N 0.222 120.722 120.500 0.000 0.000 2.280 18 R HA -0.026 4.314 4.340 -0.000 0.000 0.207 18 R C 0.264 176.564 176.300 0.001 0.000 1.043 18 R CA 1.009 57.110 56.100 0.001 0.000 1.006 18 R CB 0.038 30.338 30.300 0.001 0.000 0.885 18 R HN 0.275 nan 8.270 nan 0.000 0.467 19 V N 1.368 121.282 119.914 -0.000 0.000 2.620 19 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 19 V C 1.900 177.994 176.094 0.000 0.000 0.990 19 V CA 0.424 62.723 62.300 -0.001 0.000 1.196 19 V CB -0.838 30.983 31.823 -0.003 0.000 1.075 19 V HN 0.259 nan 8.190 nan 0.000 0.473 20 G N 3.850 112.651 108.800 0.003 0.000 2.808 20 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.211 20 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.211 20 G C 0.693 175.596 174.900 0.005 0.000 1.364 20 G CA 0.669 45.772 45.100 0.005 0.000 0.824 20 G HN 0.742 nan 8.290 nan 0.000 0.630 21 R N -1.179 119.324 120.500 0.006 0.000 5.208 21 R HA 0.224 4.564 4.340 -0.000 0.000 0.288 21 R C -1.215 175.090 176.300 0.009 0.000 0.911 21 R CA 0.154 56.257 56.100 0.005 0.000 1.439 21 R CB -0.151 30.155 30.300 0.010 0.000 1.266 21 R HN 0.679 nan 8.270 nan 0.000 0.620 22 G N 3.950 112.753 108.800 0.005 0.000 2.368 22 G HA2 0.587 4.547 3.960 -0.000 0.000 0.320 22 G HA3 0.587 4.547 3.960 -0.000 0.000 0.320 22 G C -2.329 172.577 174.900 0.010 0.000 1.158 22 G CA -1.223 43.882 45.100 0.009 0.000 0.912 22 G HN 0.357 nan 8.290 nan 0.000 0.456 23 P HA 0.257 nan 4.420 nan 0.000 0.305 23 P C 0.365 177.680 177.300 0.025 0.000 1.600 23 P CA -0.148 62.965 63.100 0.021 0.000 1.319 23 P CB 1.386 33.103 31.700 0.028 0.000 1.608 24 G N 0.101 108.915 108.800 0.023 0.000 3.302 24 G HA2 0.513 4.473 3.960 -0.000 0.000 0.338 24 G HA3 0.513 4.473 3.960 -0.000 0.000 0.338 24 G C -0.064 174.851 174.900 0.025 0.000 1.405 24 G CA -0.220 44.894 45.100 0.023 0.000 1.090 24 G HN 0.230 nan 8.290 nan 0.000 0.482 25 S N 0.319 116.038 115.700 0.032 0.000 4.006 25 S HA 0.691 5.161 4.470 -0.000 0.000 0.292 25 S C 1.106 175.730 174.600 0.040 0.000 1.069 25 S CA 0.435 58.655 58.200 0.035 0.000 1.237 25 S CB 0.702 63.927 63.200 0.042 0.000 1.706 25 S HN 0.850 nan 8.310 nan 0.000 0.569 26 G N -0.385 108.447 108.800 0.052 0.000 2.828 26 G HA2 0.415 4.375 3.960 -0.000 0.000 0.201 26 G HA3 0.415 4.375 3.960 -0.000 0.000 0.201 26 G C 0.280 175.244 174.900 0.107 0.000 1.102 26 G CA 0.098 45.221 45.100 0.038 0.000 0.815 26 G HN 0.760 nan 8.290 nan 0.000 0.590 27 H N -2.435 116.635 119.070 -0.000 0.000 2.941 27 H HA 0.479 5.035 4.556 -0.000 0.000 0.344 27 H C 0.835 176.161 175.328 -0.002 0.000 1.235 27 H CA -0.443 55.604 56.048 -0.002 0.000 1.149 27 H CB 2.214 31.975 29.762 -0.002 0.000 1.885 27 H HN 0.429 nan 8.280 nan 0.000 0.558 28 G N 1.222 109.933 108.800 -0.149 0.000 4.045 28 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.261 28 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.261 28 G C -0.945 173.879 174.900 -0.127 0.000 1.772 28 G CA -0.060 44.947 45.100 -0.154 0.000 1.264 28 G HN 0.480 nan 8.290 nan 0.000 0.609 29 K N 1.110 121.485 120.400 -0.042 0.000 2.378 29 K HA 0.831 5.151 4.320 -0.000 0.000 0.252 29 K C -0.569 176.043 176.600 0.021 0.000 0.931 29 K CA 0.021 56.297 56.287 -0.019 0.000 0.794 29 K CB 2.208 34.697 32.500 -0.017 0.000 1.181 29 K HN 0.674 nan 8.250 nan 0.000 0.425 30 T N 0.257 114.833 114.554 0.036 0.000 2.802 30 T HA 0.612 4.962 4.350 -0.000 0.000 0.311 30 T C -0.202 174.523 174.700 0.041 0.000 1.405 30 T CA -0.212 61.916 62.100 0.048 0.000 1.016 30 T CB 1.599 70.512 68.868 0.075 0.000 1.352 30 T HN 0.603 nan 8.240 nan 0.000 0.498 31 A N 1.327 124.168 122.820 0.035 0.000 5.065 31 A HA -0.283 4.037 4.320 -0.000 0.000 0.353 31 A C 1.457 179.058 177.584 0.029 0.000 1.666 31 A CA 2.799 54.853 52.037 0.029 0.000 0.694 31 A CB -2.727 16.289 19.000 0.027 0.000 1.495 31 A HN 2.006 nan 8.150 nan 0.000 0.410 32 T N -1.743 112.829 114.554 0.031 0.000 4.096 32 T HA 0.412 4.762 4.350 -0.000 0.000 0.241 32 T C 0.422 175.149 174.700 0.044 0.000 0.869 32 T CA 0.868 62.987 62.100 0.033 0.000 0.909 32 T CB -0.611 68.276 68.868 0.032 0.000 1.260 32 T HN 0.966 nan 8.240 nan 0.000 0.692 33 R N 1.662 122.188 120.500 0.043 0.000 2.782 33 R HA -0.079 4.261 4.340 -0.000 0.000 0.185 33 R C 1.123 177.471 176.300 0.080 0.000 0.703 33 R CA 0.523 56.656 56.100 0.055 0.000 0.719 33 R CB -1.689 28.643 30.300 0.053 0.000 1.840 33 R HN 0.830 nan 8.270 nan 0.000 0.484 34 G N 2.908 111.739 108.800 0.051 0.000 2.888 34 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.311 34 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.311 34 G C 0.225 175.160 174.900 0.060 0.000 0.310 34 G CA 0.966 46.078 45.100 0.021 0.000 1.201 34 G HN 0.853 nan 8.290 nan 0.000 0.194 35 H N 0.415 119.487 119.070 0.004 0.000 4.696 35 H HA -0.086 4.470 4.556 -0.000 0.000 0.182 35 H C 0.712 176.043 175.328 0.006 0.000 1.437 35 H CA 0.217 56.267 56.048 0.004 0.000 0.956 35 H CB -0.620 29.145 29.762 0.004 0.000 1.672 35 H HN 0.677 nan 8.280 nan 0.000 0.444 36 K N 1.470 121.992 120.400 0.203 0.000 2.561 36 K HA 0.295 4.615 4.320 -0.000 0.000 0.280 36 K C 0.774 177.412 176.600 0.063 0.000 0.975 36 K CA 1.040 57.382 56.287 0.091 0.000 1.024 36 K CB 0.328 32.854 32.500 0.043 0.000 0.883 36 K HN 0.678 nan 8.250 nan 0.000 0.496 37 G N 1.350 110.176 108.800 0.044 0.000 3.873 37 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.232 37 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.232 37 G C 0.301 175.215 174.900 0.024 0.000 1.097 37 G CA -0.177 44.943 45.100 0.033 0.000 0.889 37 G HN 0.757 nan 8.290 nan 0.000 0.532 38 Q N -0.407 119.406 119.800 0.022 0.000 3.078 38 Q HA 0.677 5.017 4.340 -0.000 0.000 0.209 38 Q C -0.754 175.253 176.000 0.011 0.000 1.169 38 Q CA -0.454 55.358 55.803 0.015 0.000 0.335 38 Q CB 0.714 29.461 28.738 0.014 0.000 5.772 38 Q HN -0.127 nan 8.270 nan 0.000 0.311 39 K N -0.534 119.870 120.400 0.008 0.000 2.707 39 K HA 0.340 4.660 4.320 -0.000 0.000 0.283 39 K C -1.563 175.037 176.600 0.001 0.000 1.105 39 K CA -0.056 56.233 56.287 0.004 0.000 1.018 39 K CB 1.237 33.739 32.500 0.003 0.000 1.315 39 K HN 0.661 nan 8.250 nan 0.000 0.495 40 S N 2.115 117.814 115.700 -0.001 0.000 4.707 40 S HA 0.019 4.489 4.470 -0.000 0.000 0.036 40 S C -0.985 173.611 174.600 -0.007 0.000 0.861 40 S CA -0.371 57.827 58.200 -0.004 0.000 0.897 40 S CB -0.012 63.186 63.200 -0.004 0.000 0.328 40 S HN 0.459 nan 8.310 nan 0.000 0.804 41 R N 1.607 122.104 120.500 -0.006 0.000 2.639 41 R HA 0.501 4.841 4.340 -0.000 0.000 0.273 41 R C 0.277 176.574 176.300 -0.005 0.000 1.732 41 R CA -0.028 56.066 56.100 -0.011 0.000 1.586 41 R CB -0.265 30.034 30.300 -0.002 0.000 1.263 41 R HN 0.295 nan 8.270 nan 0.000 0.615 42 S N -1.755 113.940 115.700 -0.008 0.000 2.820 42 S HA 0.306 4.776 4.470 -0.000 0.000 0.265 42 S C 0.830 175.426 174.600 -0.006 0.000 1.043 42 S CA 0.051 58.248 58.200 -0.004 0.000 1.245 42 S CB 1.402 64.600 63.200 -0.003 0.000 1.187 42 S HN 0.605 nan 8.310 nan 0.000 0.673 43 G N 0.182 108.976 108.800 -0.010 0.000 2.610 43 G HA2 0.477 4.437 3.960 -0.000 0.000 0.136 43 G HA3 0.477 4.437 3.960 -0.000 0.000 0.136 43 G C 0.224 175.120 174.900 -0.008 0.000 1.070 43 G CA -0.232 44.862 45.100 -0.009 0.000 0.812 43 G HN 1.686 nan 8.290 nan 0.000 0.495 44 G N -1.104 107.690 108.800 -0.010 0.000 2.317 44 G HA2 0.553 4.513 3.960 -0.000 0.000 0.445 44 G HA3 0.553 4.513 3.960 -0.000 0.000 0.445 44 G C -1.253 173.645 174.900 -0.003 0.000 1.486 44 G CA -0.172 44.925 45.100 -0.005 0.000 0.991 44 G HN 1.366 nan 8.290 nan 0.000 0.660 45 L N -0.485 120.741 121.223 0.006 0.000 3.133 45 L HA 0.380 4.720 4.340 -0.000 0.000 0.280 45 L C 0.807 177.698 176.870 0.036 0.000 1.009 45 L CA -0.829 54.018 54.840 0.011 0.000 0.982 45 L CB 1.698 43.760 42.059 0.005 0.000 1.530 45 L HN 0.782 nan 8.230 nan 0.000 0.394 46 K N 0.357 120.784 120.400 0.045 0.000 1.993 46 K HA -0.038 4.282 4.320 -0.000 0.000 0.220 46 K C 0.459 177.167 176.600 0.180 0.000 1.014 46 K CA 2.050 58.401 56.287 0.106 0.000 1.028 46 K CB -0.039 32.501 32.500 0.066 0.000 0.862 46 K HN 0.584 nan 8.250 nan 0.000 0.446 47 D N -1.972 118.538 120.400 0.183 0.000 3.040 47 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 47 D C -1.641 174.695 176.300 0.060 0.000 1.515 47 D CA 0.173 54.250 54.000 0.129 0.000 1.379 47 D CB -0.787 40.099 40.800 0.142 0.000 0.992 47 D HN 0.284 nan 8.370 nan 0.000 0.234 48 P HA 0.301 nan 4.420 nan 0.000 0.254 48 P C 0.598 177.926 177.300 0.045 0.000 1.494 48 P CA 0.072 63.215 63.100 0.073 0.000 0.961 48 P CB 0.704 32.434 31.700 0.051 0.000 1.493 49 R N 1.716 122.218 120.500 0.003 0.000 2.457 49 R HA -0.177 4.163 4.340 -0.000 0.000 0.198 49 R C 2.350 178.620 176.300 -0.051 0.000 0.965 49 R CA 2.273 58.346 56.100 -0.045 0.000 0.807 49 R CB -0.618 29.622 30.300 -0.100 0.000 0.716 49 R HN 0.297 nan 8.270 nan 0.000 0.455 50 R N -0.084 120.327 120.500 -0.148 0.000 2.200 50 R HA 0.070 4.410 4.340 -0.000 0.000 0.208 50 R C 0.606 176.924 176.300 0.029 0.000 1.033 50 R CA 0.448 56.459 56.100 -0.147 0.000 1.000 50 R CB -0.132 29.953 30.300 -0.360 0.000 0.906 50 R HN 0.020 nan 8.270 nan 0.000 0.462 51 F N 1.945 121.894 119.950 -0.002 0.000 2.181 51 F HA 0.243 4.770 4.527 -0.000 0.000 0.285 51 F C 1.114 176.913 175.800 -0.002 0.000 1.134 51 F CA -1.412 56.587 58.000 -0.002 0.000 1.139 51 F CB -0.322 38.676 39.000 -0.003 0.000 1.614 51 F HN -0.086 nan 8.300 nan 0.000 0.519 52 E N -0.220 120.108 120.200 0.213 0.000 9.032 52 E HA -0.012 4.337 4.350 -0.000 0.000 0.403 52 E C 0.813 177.433 176.600 0.034 0.000 1.395 52 E CA 1.614 58.037 56.400 0.038 0.000 2.413 52 E CB -0.576 29.128 29.700 0.007 0.000 1.075 52 E HN 0.828 nan 8.360 nan 0.000 0.401 53 G N -1.045 107.754 108.800 -0.002 0.000 3.031 53 G HA2 0.128 4.088 3.960 -0.000 0.000 0.198 53 G HA3 0.128 4.088 3.960 -0.000 0.000 0.198 53 G C 1.136 176.025 174.900 -0.018 0.000 1.242 53 G CA 0.676 45.776 45.100 -0.000 0.000 0.878 53 G HN 1.740 nan 8.290 nan 0.000 0.493 54 G N 0.111 108.896 108.800 -0.024 0.000 2.253 54 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.209 54 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.209 54 G C 0.638 175.528 174.900 -0.017 0.000 0.997 54 G CA 1.018 46.096 45.100 -0.037 0.000 0.640 54 G HN 1.600 nan 8.290 nan 0.000 0.496 55 R N 1.213 121.711 120.500 -0.003 0.000 2.827 55 R HA 0.414 4.754 4.340 -0.000 0.000 0.269 55 R C 0.027 176.334 176.300 0.012 0.000 1.048 55 R CA 0.505 56.608 56.100 0.005 0.000 1.173 55 R CB -0.177 30.129 30.300 0.010 0.000 1.070 55 R HN 0.204 nan 8.270 nan 0.000 0.498 56 S N 2.035 117.742 115.700 0.013 0.000 2.671 56 S HA -0.028 4.442 4.470 -0.000 0.000 0.331 56 S C 0.902 175.519 174.600 0.028 0.000 1.182 56 S CA 0.612 58.823 58.200 0.018 0.000 1.276 56 S CB -0.710 62.498 63.200 0.015 0.000 1.360 56 S HN 0.773 nan 8.310 nan 0.000 0.563 57 T N 3.207 117.786 114.554 0.043 0.000 4.764 57 T HA -0.291 4.059 4.350 -0.000 0.000 0.179 57 T C 0.888 175.616 174.700 0.048 0.000 1.441 57 T CA 2.026 64.164 62.100 0.064 0.000 0.795 57 T CB -1.034 67.888 68.868 0.090 0.000 0.793 57 T HN 0.521 nan 8.240 nan 0.000 0.308 58 T N 0.870 115.452 114.554 0.046 0.000 3.488 58 T HA 0.384 4.734 4.350 -0.000 0.000 0.312 58 T C 0.907 175.622 174.700 0.025 0.000 0.931 58 T CA 0.183 62.301 62.100 0.030 0.000 0.982 58 T CB -0.102 68.783 68.868 0.028 0.000 1.198 58 T HN 0.651 nan 8.240 nan 0.000 0.545 59 L N 0.586 121.828 121.223 0.031 0.000 2.611 59 L HA 0.404 4.744 4.340 -0.000 0.000 0.229 59 L C 1.704 178.586 176.870 0.020 0.000 1.137 59 L CA 0.115 54.970 54.840 0.026 0.000 0.901 59 L CB -0.426 41.655 42.059 0.037 0.000 1.098 59 L HN 0.209 nan 8.230 nan 0.000 0.456 60 M N 0.586 120.197 119.600 0.019 0.000 2.521 60 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 60 M C 0.671 176.978 176.300 0.011 0.000 1.068 60 M CA 0.956 56.265 55.300 0.014 0.000 1.060 60 M CB -0.709 31.898 32.600 0.013 0.000 1.398 60 M HN 0.394 nan 8.290 nan 0.000 0.473 61 R N 1.999 122.505 120.500 0.010 0.000 2.784 61 R HA 0.387 4.727 4.340 -0.000 0.000 0.266 61 R C -0.321 175.983 176.300 0.007 0.000 1.044 61 R CA 0.095 56.199 56.100 0.007 0.000 1.151 61 R CB -0.088 30.215 30.300 0.006 0.000 1.037 61 R HN 0.218 nan 8.270 nan 0.000 0.478 62 L N -0.391 120.835 121.223 0.005 0.000 2.334 62 L HA 0.542 4.882 4.340 -0.000 0.000 0.276 62 L C -1.555 175.316 176.870 0.002 0.000 1.014 62 L CA -2.252 52.591 54.840 0.004 0.000 0.815 62 L CB 1.430 43.491 42.059 0.004 0.000 1.268 62 L HN 0.603 nan 8.230 nan 0.000 0.428 63 P HA -0.006 nan 4.420 nan 0.000 0.263 63 P C 0.813 178.113 177.300 -0.000 0.000 1.386 63 P CA -0.108 62.992 63.100 0.001 0.000 0.797 63 P CB 0.401 32.102 31.700 0.001 0.000 1.381 64 K N 2.484 122.884 120.400 -0.000 0.000 2.170 64 K HA -0.258 4.062 4.320 -0.000 0.000 0.217 64 K C 1.089 177.689 176.600 -0.001 0.000 0.877 64 K CA 1.721 58.007 56.287 -0.001 0.000 0.997 64 K CB -1.041 31.459 32.500 -0.001 0.000 0.964 64 K HN 0.091 nan 8.250 nan 0.000 0.519 65 R N 1.658 122.156 120.500 -0.002 0.000 3.908 65 R HA -0.039 4.301 4.340 -0.000 0.000 0.195 65 R C 0.110 176.409 176.300 -0.002 0.000 1.267 65 R CA 0.639 56.737 56.100 -0.003 0.000 0.986 65 R CB -1.510 28.788 30.300 -0.003 0.000 1.096 65 R HN 0.441 nan 8.270 nan 0.000 0.498 66 G N 0.920 109.718 108.800 -0.002 0.000 2.395 66 G HA2 0.404 4.364 3.960 -0.000 0.000 0.283 66 G HA3 0.404 4.364 3.960 -0.000 0.000 0.283 66 G C 0.190 175.089 174.900 -0.002 0.000 1.178 66 G CA -0.457 44.642 45.100 -0.001 0.000 0.837 66 G HN 0.584 nan 8.290 nan 0.000 0.518 67 M N 0.898 120.497 119.600 -0.001 0.000 3.243 67 M HA -0.104 4.376 4.480 -0.000 0.000 0.216 67 M C 0.377 176.676 176.300 -0.001 0.000 0.975 67 M CA -0.067 55.232 55.300 -0.002 0.000 0.892 67 M CB -0.880 31.719 32.600 -0.003 0.000 2.501 67 M HN 0.574 nan 8.290 nan 0.000 0.593 68 Q N 1.151 120.951 119.800 -0.000 0.000 2.424 68 Q HA 0.553 4.893 4.340 -0.000 0.000 0.204 68 Q C 0.664 176.664 176.000 0.001 0.000 0.933 68 Q CA 1.766 57.569 55.803 0.000 0.000 0.929 68 Q CB 0.867 29.605 28.738 0.000 0.000 1.037 68 Q HN 1.036 nan 8.270 nan 0.000 0.511 69 G N 0.023 108.824 108.800 0.001 0.000 3.313 69 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.659 69 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.659 69 G C -0.269 174.632 174.900 0.002 0.000 1.286 69 G CA -0.161 44.940 45.100 0.002 0.000 1.077 69 G HN 0.047 nan 8.290 nan 0.000 0.551 70 Q N 0.711 120.512 119.800 0.002 0.000 1.906 70 Q HA 0.058 4.398 4.340 -0.000 0.000 0.221 70 Q C 2.399 178.401 176.000 0.003 0.000 1.021 70 Q CA 4.320 60.125 55.803 0.003 0.000 0.880 70 Q CB -0.095 28.644 28.738 0.003 0.000 0.966 70 Q HN 1.847 nan 8.270 nan 0.000 0.418 71 V N -3.520 116.396 119.914 0.003 0.000 3.382 71 V HA 0.005 4.125 4.120 -0.000 0.000 0.214 71 V C -1.702 174.394 176.094 0.004 0.000 1.651 71 V CA 0.483 62.785 62.300 0.004 0.000 0.975 71 V CB -1.198 30.627 31.823 0.003 0.000 1.008 71 V HN 0.357 nan 8.190 nan 0.000 0.478 72 P HA 0.161 nan 4.420 nan 0.000 0.218 72 P C 0.832 178.135 177.300 0.005 0.000 1.152 72 P CA 2.537 65.640 63.100 0.005 0.000 0.857 72 P CB -0.201 31.502 31.700 0.005 0.000 0.787 73 G N -1.988 106.816 108.800 0.006 0.000 2.553 73 G HA2 0.004 3.964 3.960 -0.000 0.000 0.106 73 G HA3 0.004 3.964 3.960 -0.000 0.000 0.106 73 G C -1.586 173.319 174.900 0.007 0.000 1.126 73 G CA -0.565 44.538 45.100 0.006 0.000 1.075 73 G HN 0.202 nan 8.290 nan 0.000 0.472 74 E N -0.388 119.817 120.200 0.009 0.000 2.202 74 E HA 0.580 4.930 4.350 -0.000 0.000 0.272 74 E C -0.652 175.956 176.600 0.014 0.000 0.951 74 E CA -0.811 55.595 56.400 0.011 0.000 0.813 74 E CB 1.319 31.027 29.700 0.013 0.000 1.151 74 E HN 0.293 nan 8.360 nan 0.000 0.398 75 I N 3.649 124.227 120.570 0.013 0.000 2.471 75 I HA 0.043 4.213 4.170 -0.000 0.000 0.286 75 I C 0.556 176.687 176.117 0.022 0.000 1.079 75 I CA -0.083 61.226 61.300 0.015 0.000 1.398 75 I CB 0.585 38.590 38.000 0.010 0.000 1.403 75 I HN 0.329 nan 8.210 nan 0.000 0.530 76 K N 5.234 125.650 120.400 0.027 0.000 2.597 76 K HA -0.042 4.278 4.320 -0.000 0.000 0.228 76 K C -0.069 176.559 176.600 0.047 0.000 1.138 76 K CA 0.161 56.473 56.287 0.042 0.000 1.185 76 K CB -0.710 31.816 32.500 0.043 0.000 1.195 76 K HN 0.330 nan 8.250 nan 0.000 0.237 77 R N 2.624 123.147 120.500 0.040 0.000 2.229 77 R HA 0.299 4.639 4.340 -0.000 0.000 0.328 77 R C -2.174 174.147 176.300 0.035 0.000 1.009 77 R CA -2.118 53.997 56.100 0.024 0.000 0.864 77 R CB 0.316 30.619 30.300 0.006 0.000 1.085 77 R HN 0.227 nan 8.270 nan 0.000 0.453 78 P HA 0.023 nan 4.420 nan 0.000 0.267 78 P C -1.255 176.019 177.300 -0.043 0.000 1.201 78 P CA 0.069 63.070 63.100 -0.165 0.000 0.775 78 P CB 0.436 31.773 31.700 -0.605 0.000 0.854 79 R N 0.896 121.415 120.500 0.032 0.000 2.513 79 R HA 0.505 4.844 4.340 -0.000 0.000 0.301 79 R C -0.261 176.155 176.300 0.194 0.000 0.968 79 R CA -0.856 55.335 56.100 0.152 0.000 0.872 79 R CB 0.669 31.053 30.300 0.139 0.000 1.177 79 R HN 0.340 nan 8.270 nan 0.000 0.444 80 Y N 1.545 121.806 120.300 -0.065 0.000 2.675 80 Y HA 0.281 4.831 4.550 -0.000 0.000 0.446 80 Y C 0.261 176.162 175.900 0.002 0.000 1.418 80 Y CA -0.614 57.461 58.100 -0.041 0.000 1.932 80 Y CB 0.809 39.240 38.460 -0.048 0.000 1.777 80 Y HN 0.614 nan 8.280 nan 0.000 0.650 81 Q N -0.354 119.572 119.800 0.210 0.000 2.960 81 Q HA 0.260 4.600 4.340 -0.000 0.000 0.206 81 Q C -1.033 175.025 176.000 0.096 0.000 0.959 81 Q CA -0.195 55.676 55.803 0.114 0.000 1.181 81 Q CB 0.518 29.300 28.738 0.074 0.000 1.778 81 Q HN 0.797 nan 8.270 nan 0.000 0.567 82 G N 1.141 109.985 108.800 0.073 0.000 2.583 82 G HA2 0.549 4.509 3.960 -0.000 0.000 0.275 82 G HA3 0.549 4.509 3.960 -0.000 0.000 0.275 82 G C -0.524 174.396 174.900 0.034 0.000 1.342 82 G CA 0.356 45.487 45.100 0.052 0.000 1.030 82 G HN 1.242 nan 8.290 nan 0.000 0.520 83 V N -1.083 118.843 119.914 0.021 0.000 2.885 83 V HA 0.272 4.392 4.120 -0.000 0.000 0.254 83 V C -1.505 174.593 176.094 0.005 0.000 1.772 83 V CA -1.001 61.307 62.300 0.014 0.000 0.915 83 V CB 1.185 33.013 31.823 0.008 0.000 1.342 83 V HN 0.939 nan 8.190 nan 0.000 0.459 84 N N 4.632 123.337 118.700 0.010 0.000 2.426 84 N HA 0.510 5.250 4.740 -0.000 0.000 0.275 84 N C 0.843 176.353 175.510 -0.000 0.000 1.019 84 N CA -0.340 52.714 53.050 0.006 0.000 0.941 84 N CB 1.578 40.072 38.487 0.012 0.000 1.123 84 N HN 0.768 nan 8.380 nan 0.000 0.486 85 L N 0.547 121.765 121.223 -0.009 0.000 2.749 85 L HA 0.072 4.412 4.340 -0.000 0.000 0.245 85 L C 1.749 178.610 176.870 -0.014 0.000 1.156 85 L CA 0.808 55.635 54.840 -0.022 0.000 0.890 85 L CB -0.368 41.679 42.059 -0.020 0.000 1.036 85 L HN 0.543 nan 8.230 nan 0.000 0.441 86 K N 0.167 120.567 120.400 0.000 0.000 2.141 86 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 86 K C 1.197 177.807 176.600 0.018 0.000 1.045 86 K CA 0.779 57.070 56.287 0.007 0.000 0.971 86 K CB 0.229 32.735 32.500 0.010 0.000 0.795 86 K HN 0.330 nan 8.250 nan 0.000 0.459 87 D N 1.315 121.731 120.400 0.026 0.000 2.110 87 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 87 D C 1.935 178.283 176.300 0.081 0.000 0.975 87 D CA 0.711 54.741 54.000 0.049 0.000 0.839 87 D CB -0.155 40.673 40.800 0.047 0.000 0.996 87 D HN 0.110 nan 8.370 nan 0.000 0.464 88 L N 1.496 122.755 121.223 0.060 0.000 2.127 88 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 88 L C 1.262 178.102 176.870 -0.051 0.000 1.089 88 L CA 1.033 55.909 54.840 0.060 0.000 0.757 88 L CB -0.778 41.260 42.059 -0.035 0.000 0.899 88 L HN -0.113 nan 8.230 nan 0.000 0.434 89 A N 0.080 122.874 122.820 -0.044 0.000 3.004 89 A HA 0.027 4.347 4.320 -0.000 0.000 0.254 89 A C 1.914 179.505 177.584 0.013 0.000 1.857 89 A CA 0.296 52.294 52.037 -0.064 0.000 1.460 89 A CB -0.941 18.038 19.000 -0.036 0.000 0.963 89 A HN 0.540 nan 8.150 nan 0.000 0.624 90 R N -0.156 120.403 120.500 0.099 0.000 2.243 90 R HA 0.197 4.537 4.340 -0.000 0.000 0.193 90 R C 0.178 176.650 176.300 0.286 0.000 0.933 90 R CA 0.813 57.050 56.100 0.228 0.000 1.105 90 R CB 0.253 30.756 30.300 0.337 0.000 1.169 90 R HN 0.586 nan 8.270 nan 0.000 0.599 91 F N -0.433 119.516 119.950 -0.002 0.000 2.840 91 F HA 0.677 5.204 4.527 -0.000 0.000 0.382 91 F C -0.029 175.771 175.800 -0.001 0.000 1.304 91 F CA -1.313 56.685 58.000 -0.002 0.000 1.120 91 F CB -0.020 38.978 39.000 -0.003 0.000 1.607 91 F HN -0.198 nan 8.300 nan 0.000 0.482 92 E N -1.505 118.767 120.200 0.119 0.000 2.437 92 E HA 0.549 4.899 4.350 -0.000 0.000 0.253 92 E C -0.363 176.273 176.600 0.059 0.000 0.905 92 E CA -0.460 55.936 56.400 -0.007 0.000 0.871 92 E CB 2.217 31.935 29.700 0.030 0.000 1.649 92 E HN 1.108 nan 8.360 nan 0.000 0.422 93 G N 1.074 109.890 108.800 0.027 0.000 2.568 93 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.222 93 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.222 93 G C -0.614 174.298 174.900 0.020 0.000 1.321 93 G CA 0.080 45.209 45.100 0.049 0.000 0.893 93 G HN 0.513 nan 8.290 nan 0.000 0.569 94 E N 0.500 120.728 120.200 0.046 0.000 1.986 94 E HA 0.429 4.779 4.350 -0.000 0.000 0.264 94 E C 0.738 177.373 176.600 0.058 0.000 1.023 94 E CA -0.258 56.160 56.400 0.030 0.000 0.834 94 E CB 0.434 30.152 29.700 0.030 0.000 1.111 94 E HN 1.196 nan 8.360 nan 0.000 0.417 95 V N 2.652 122.571 119.914 0.009 0.000 2.508 95 V HA 0.543 4.663 4.120 -0.000 0.000 0.281 95 V C -0.042 176.071 176.094 0.031 0.000 1.041 95 V CA 0.193 62.526 62.300 0.055 0.000 1.016 95 V CB 0.762 32.469 31.823 -0.193 0.000 0.984 95 V HN 0.645 nan 8.190 nan 0.000 0.478 96 T N 2.862 117.457 114.554 0.070 0.000 2.762 96 T HA 0.709 5.059 4.350 -0.000 0.000 0.301 96 T C -3.180 171.532 174.700 0.021 0.000 1.299 96 T CA -1.799 60.308 62.100 0.012 0.000 1.005 96 T CB 1.716 70.586 68.868 0.003 0.000 1.377 96 T HN 0.498 nan 8.240 nan 0.000 0.504 97 P HA 0.424 nan 4.420 nan 0.000 0.275 97 P C 0.462 177.776 177.300 0.024 0.000 1.266 97 P CA 0.382 63.491 63.100 0.016 0.000 0.793 97 P CB 0.383 32.099 31.700 0.027 0.000 1.074 98 E N -1.103 119.113 120.200 0.027 0.000 5.052 98 E HA -0.275 4.075 4.350 -0.000 0.000 0.167 98 E C 0.843 177.449 176.600 0.010 0.000 1.146 98 E CA 1.766 58.176 56.400 0.015 0.000 2.262 98 E CB -2.092 27.617 29.700 0.015 0.000 1.785 98 E HN 0.269 nan 8.360 nan 0.000 0.455 99 L N -0.103 121.132 121.223 0.021 0.000 2.095 99 L HA 0.152 4.492 4.340 -0.000 0.000 0.204 99 L C 2.205 179.086 176.870 0.017 0.000 1.080 99 L CA 1.561 56.415 54.840 0.023 0.000 0.759 99 L CB -0.278 41.819 42.059 0.062 0.000 0.914 99 L HN 0.433 nan 8.230 nan 0.000 0.439 100 L N -0.166 121.082 121.223 0.041 0.000 2.261 100 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 100 L C 2.689 179.564 176.870 0.009 0.000 1.114 100 L CA 2.009 56.874 54.840 0.042 0.000 0.777 100 L CB -0.989 41.101 42.059 0.052 0.000 0.910 100 L HN 0.458 nan 8.230 nan 0.000 0.440 101 V N -0.858 119.057 119.914 0.002 0.000 2.358 101 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 101 V C 2.094 178.174 176.094 -0.024 0.000 1.047 101 V CA 1.137 63.432 62.300 -0.008 0.000 1.035 101 V CB -0.766 31.052 31.823 -0.009 0.000 0.658 101 V HN 0.391 nan 8.190 nan 0.000 0.452 102 R N 1.311 121.791 120.500 -0.034 0.000 4.902 102 R HA 0.554 4.894 4.340 -0.000 0.000 0.201 102 R C -0.014 176.231 176.300 -0.092 0.000 2.020 102 R CA 0.728 56.794 56.100 -0.057 0.000 1.674 102 R CB -0.738 29.527 30.300 -0.058 0.000 1.349 102 R HN 0.848 nan 8.270 nan 0.000 0.813 103 A N -1.601 121.177 122.820 -0.069 0.000 2.809 103 A HA 0.497 4.817 4.320 -0.000 0.000 0.310 103 A C 0.561 178.124 177.584 -0.035 0.000 1.138 103 A CA -0.412 51.578 52.037 -0.079 0.000 0.610 103 A CB -0.301 18.659 19.000 -0.068 0.000 1.432 103 A HN 0.305 nan 8.150 nan 0.000 0.597 104 G N -0.243 108.547 108.800 -0.015 0.000 2.733 104 G HA2 0.340 4.300 3.960 -0.000 0.000 0.213 104 G HA3 0.340 4.300 3.960 -0.000 0.000 0.213 104 G C 0.493 175.398 174.900 0.008 0.000 1.351 104 G CA 1.194 46.294 45.100 0.000 0.000 0.853 104 G HN 0.670 nan 8.290 nan 0.000 0.590 105 L N -0.148 121.087 121.223 0.020 0.000 2.476 105 L HA 0.509 4.849 4.340 -0.000 0.000 0.264 105 L C 0.905 177.787 176.870 0.021 0.000 1.224 105 L CA 0.378 55.231 54.840 0.021 0.000 0.821 105 L CB 0.691 42.766 42.059 0.027 0.000 1.101 105 L HN 0.426 nan 8.230 nan 0.000 0.488 106 L N -1.449 119.787 121.223 0.022 0.000 5.254 106 L HA -0.199 4.141 4.340 -0.000 0.000 0.053 106 L C -0.308 176.572 176.870 0.016 0.000 3.736 106 L CA 1.087 55.941 54.840 0.023 0.000 0.899 106 L CB -0.959 41.114 42.059 0.023 0.000 3.363 106 L HN 0.903 nan 8.230 nan 0.000 1.170 107 K N 0.589 120.994 120.400 0.007 0.000 5.934 107 K HA -0.251 4.069 4.320 -0.000 0.000 0.500 107 K C 0.138 176.736 176.600 -0.003 0.000 1.231 107 K CA 0.993 57.279 56.287 -0.001 0.000 1.388 107 K CB -1.334 31.165 32.500 -0.001 0.000 1.841 107 K HN 0.492 nan 8.250 nan 0.000 0.357 108 K N -0.489 119.902 120.400 -0.014 0.000 2.927 108 K HA -0.215 4.105 4.320 -0.000 0.000 0.265 108 K C 0.873 177.462 176.600 -0.017 0.000 1.037 108 K CA 1.676 57.943 56.287 -0.032 0.000 0.783 108 K CB -1.604 30.872 32.500 -0.041 0.000 1.211 108 K HN 0.881 nan 8.250 nan 0.000 0.470 109 G N 0.236 109.044 108.800 0.012 0.000 2.924 109 G HA2 0.103 4.063 3.960 -0.000 0.000 0.273 109 G HA3 0.103 4.063 3.960 -0.000 0.000 0.273 109 G C 0.535 175.481 174.900 0.077 0.000 0.734 109 G CA -0.029 45.099 45.100 0.046 0.000 2.065 109 G HN 0.251 nan 8.290 nan 0.000 0.580 110 Y N 1.456 121.710 120.300 -0.075 0.000 1.453 110 Y HA -0.414 4.136 4.550 -0.000 0.000 0.106 110 Y C 1.905 177.654 175.900 -0.252 0.000 0.689 110 Y CA 2.413 60.427 58.100 -0.143 0.000 0.521 110 Y CB -0.723 37.651 38.460 -0.143 0.000 0.533 110 Y HN 0.483 nan 8.280 nan 0.000 0.775 111 R N -0.587 119.833 120.500 -0.134 0.000 2.527 111 R HA 0.596 4.936 4.340 -0.000 0.000 0.236 111 R C -1.000 175.195 176.300 -0.175 0.000 1.257 111 R CA 0.078 55.832 56.100 -0.577 0.000 1.088 111 R CB 0.132 29.474 30.300 -1.596 0.000 1.396 111 R HN 0.433 nan 8.270 nan 0.000 0.571 112 L N 0.672 121.883 121.223 -0.021 0.000 2.614 112 L HA 0.375 4.715 4.340 -0.000 0.000 0.264 112 L C -1.672 175.247 176.870 0.081 0.000 0.940 112 L CA -0.367 54.517 54.840 0.073 0.000 0.903 112 L CB 1.682 43.792 42.059 0.086 0.000 1.306 112 L HN 0.584 nan 8.230 nan 0.000 0.410 113 K N 4.781 125.246 120.400 0.108 0.000 2.274 113 K HA 0.504 4.824 4.320 -0.000 0.000 0.262 113 K C -0.913 175.677 176.600 -0.016 0.000 0.961 113 K CA -0.680 55.668 56.287 0.103 0.000 0.833 113 K CB 1.966 34.597 32.500 0.217 0.000 1.102 113 K HN 0.565 nan 8.250 nan 0.000 0.436 114 I N 6.701 127.184 120.570 -0.145 0.000 2.396 114 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 114 I C -0.776 175.319 176.117 -0.035 0.000 0.999 114 I CA -0.192 61.017 61.300 -0.151 0.000 1.310 114 I CB 0.670 38.464 38.000 -0.345 0.000 1.404 114 I HN 0.773 nan 8.210 nan 0.000 0.496 115 L N 5.036 126.254 121.223 -0.008 0.000 2.834 115 L HA 1.012 5.352 4.340 -0.000 0.000 0.277 115 L C -0.137 176.742 176.870 0.015 0.000 0.944 115 L CA -0.487 54.367 54.840 0.024 0.000 1.065 115 L CB 0.767 42.845 42.059 0.031 0.000 1.623 115 L HN 1.077 nan 8.230 nan 0.000 0.347 116 G N -0.078 108.733 108.800 0.019 0.000 2.662 116 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.686 116 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.686 116 G C -1.096 173.812 174.900 0.014 0.000 1.271 116 G CA -0.147 44.962 45.100 0.014 0.000 0.816 116 G HN 0.922 nan 8.290 nan 0.000 0.608 117 E N -0.413 119.794 120.200 0.012 0.000 2.342 117 E HA 0.597 4.947 4.350 -0.000 0.000 0.257 117 E C 0.607 177.212 176.600 0.009 0.000 1.150 117 E CA 0.189 56.596 56.400 0.011 0.000 0.926 117 E CB 1.262 30.968 29.700 0.009 0.000 1.074 117 E HN 2.210 nan 8.360 nan 0.000 0.449 118 G N 1.229 110.034 108.800 0.008 0.000 2.906 118 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 118 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 118 G C -0.741 174.161 174.900 0.003 0.000 1.170 118 G CA -0.967 44.136 45.100 0.005 0.000 0.775 118 G HN 0.346 nan 8.290 nan 0.000 0.630 119 E N -0.088 120.113 120.200 0.002 0.000 2.481 119 E HA 0.382 4.732 4.350 -0.000 0.000 0.263 119 E C 0.881 177.477 176.600 -0.006 0.000 0.992 119 E CA 0.995 57.394 56.400 -0.001 0.000 0.938 119 E CB 1.074 30.773 29.700 -0.002 0.000 0.933 119 E HN 1.275 nan 8.360 nan 0.000 0.453 120 A N 3.624 126.440 122.820 -0.006 0.000 2.301 120 A HA 0.342 4.662 4.320 -0.000 0.000 0.312 120 A C -0.147 177.424 177.584 -0.021 0.000 1.182 120 A CA -0.622 51.408 52.037 -0.012 0.000 0.826 120 A CB 0.582 19.582 19.000 0.001 0.000 1.134 120 A HN 0.422 nan 8.150 nan 0.000 0.501 121 K N 2.952 123.328 120.400 -0.040 0.000 2.234 121 K HA 0.335 4.655 4.320 -0.000 0.000 0.277 121 K C -2.296 174.276 176.600 -0.047 0.000 1.038 121 K CA -1.628 54.630 56.287 -0.047 0.000 0.888 121 K CB 1.184 33.641 32.500 -0.071 0.000 1.091 121 K HN 0.317 nan 8.250 nan 0.000 0.467 122 P HA -0.177 nan 4.420 nan 0.000 0.302 122 P C -0.820 176.463 177.300 -0.027 0.000 1.472 122 P CA 0.817 63.904 63.100 -0.022 0.000 0.748 122 P CB -0.414 31.276 31.700 -0.016 0.000 1.560 123 L N -4.205 116.990 121.223 -0.047 0.000 2.334 123 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 123 L C 0.426 177.275 176.870 -0.035 0.000 1.036 123 L CA -1.555 53.253 54.840 -0.053 0.000 0.807 123 L CB 1.118 43.116 42.059 -0.101 0.000 1.231 123 L HN -0.416 nan 8.230 nan 0.000 0.438 124 K N 1.609 121.997 120.400 -0.019 0.000 2.527 124 K HA 0.144 4.464 4.320 -0.000 0.000 0.278 124 K C -0.555 176.042 176.600 -0.006 0.000 0.981 124 K CA 0.196 56.485 56.287 0.004 0.000 1.009 124 K CB 1.342 33.846 32.500 0.006 0.000 0.895 124 K HN 0.595 nan 8.250 nan 0.000 0.493 125 V N 4.586 124.518 119.914 0.030 0.000 2.881 125 V HA 0.086 4.206 4.120 -0.000 0.000 0.254 125 V C -0.787 175.314 176.094 0.011 0.000 0.880 125 V CA -0.718 61.577 62.300 -0.007 0.000 0.926 125 V CB 1.256 33.049 31.823 -0.050 0.000 1.033 125 V HN 0.421 nan 8.190 nan 0.000 0.501 126 V N 5.252 125.167 119.914 0.000 0.000 2.843 126 V HA 0.835 4.955 4.120 -0.000 0.000 0.305 126 V C 0.937 176.941 176.094 -0.150 0.000 1.065 126 V CA 1.024 63.319 62.300 -0.008 0.000 1.116 126 V CB 0.744 32.549 31.823 -0.031 0.000 0.968 126 V HN 1.223 nan 8.190 nan 0.000 0.487 127 A N 2.009 124.689 122.820 -0.232 0.000 4.812 127 A HA 0.598 4.918 4.320 -0.000 0.000 0.246 127 A C 0.438 177.726 177.584 -0.493 0.000 0.986 127 A CA -0.223 51.576 52.037 -0.398 0.000 0.616 127 A CB 0.616 19.305 19.000 -0.517 0.000 1.826 127 A HN 0.760 nan 8.150 nan 0.000 0.887 128 H N -0.996 118.035 119.070 -0.065 0.000 2.735 128 H HA 0.586 5.142 4.556 -0.000 0.000 0.250 128 H C 0.351 175.795 175.328 0.193 0.000 0.948 128 H CA 1.055 57.125 56.048 0.036 0.000 1.137 128 H CB 1.099 30.784 29.762 -0.130 0.000 1.440 128 H HN 0.957 nan 8.280 nan 0.000 0.444 129 A N 0.971 123.955 122.820 0.275 0.000 2.488 129 A HA 0.536 4.856 4.320 -0.000 0.000 0.295 129 A C -1.575 176.170 177.584 0.268 0.000 1.045 129 A CA -0.559 51.701 52.037 0.371 0.000 0.703 129 A CB 0.731 19.939 19.000 0.347 0.000 1.271 129 A HN 0.095 nan 8.150 nan 0.000 0.400 130 F N 2.115 122.104 119.950 0.065 0.000 2.436 130 F HA 0.457 4.984 4.527 -0.000 0.000 0.340 130 F C 1.256 177.076 175.800 0.034 0.000 1.113 130 F CA -0.713 57.311 58.000 0.041 0.000 1.022 130 F CB 2.139 41.152 39.000 0.021 0.000 1.128 130 F HN 0.619 nan 8.300 nan 0.000 0.466 131 S N 2.311 118.126 115.700 0.191 0.000 2.537 131 S HA 0.098 4.568 4.470 -0.000 0.000 0.286 131 S C 0.910 175.573 174.600 0.105 0.000 1.299 131 S CA -0.811 57.458 58.200 0.116 0.000 1.067 131 S CB 1.068 64.311 63.200 0.072 0.000 0.864 131 S HN 0.777 nan 8.310 nan 0.000 0.494 132 K N 2.414 122.856 120.400 0.070 0.000 2.023 132 K HA -0.244 4.076 4.320 -0.000 0.000 0.227 132 K C 2.463 179.087 176.600 0.039 0.000 1.054 132 K CA 2.052 58.365 56.287 0.043 0.000 0.977 132 K CB -0.897 31.617 32.500 0.025 0.000 0.733 132 K HN 0.675 nan 8.250 nan 0.000 0.451 133 S N 0.109 115.830 115.700 0.034 0.000 2.365 133 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 133 S C 1.934 176.557 174.600 0.038 0.000 1.039 133 S CA 1.555 59.772 58.200 0.028 0.000 1.033 133 S CB -0.302 62.912 63.200 0.023 0.000 0.887 133 S HN 0.447 nan 8.310 nan 0.000 0.447 134 A N 1.110 123.964 122.820 0.055 0.000 2.206 134 A HA 0.229 4.549 4.320 -0.000 0.000 0.211 134 A C 1.902 179.548 177.584 0.102 0.000 1.158 134 A CA 0.566 52.645 52.037 0.069 0.000 0.761 134 A CB -0.449 18.593 19.000 0.070 0.000 0.801 134 A HN 0.579 nan 8.150 nan 0.000 0.473 135 L N -0.686 120.597 121.223 0.100 0.000 2.395 135 L HA 0.050 4.390 4.340 -0.000 0.000 0.218 135 L C 0.797 177.687 176.870 0.034 0.000 1.130 135 L CA 1.438 56.331 54.840 0.088 0.000 0.826 135 L CB -0.514 41.557 42.059 0.020 0.000 0.941 135 L HN 0.305 nan 8.230 nan 0.000 0.451 136 E N -0.062 120.156 120.200 0.029 0.000 2.474 136 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 136 E C 1.360 177.971 176.600 0.018 0.000 1.039 136 E CA 0.128 56.536 56.400 0.013 0.000 0.881 136 E CB 0.328 30.033 29.700 0.007 0.000 0.970 136 E HN 0.505 nan 8.360 nan 0.000 0.486 137 K N -0.101 120.318 120.400 0.032 0.000 2.356 137 K HA 0.109 4.429 4.320 -0.000 0.000 0.195 137 K C 1.029 177.645 176.600 0.027 0.000 1.037 137 K CA 0.164 56.467 56.287 0.026 0.000 1.014 137 K CB 0.477 32.995 32.500 0.030 0.000 0.815 137 K HN -0.073 nan 8.250 nan 0.000 0.507 138 L N 0.683 121.930 121.223 0.040 0.000 2.640 138 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 138 L C 1.750 178.628 176.870 0.014 0.000 1.123 138 L CA 0.903 55.767 54.840 0.040 0.000 0.900 138 L CB 0.022 42.135 42.059 0.090 0.000 1.146 138 L HN -0.031 nan 8.230 nan 0.000 0.484 139 K N 0.736 121.140 120.400 0.006 0.000 2.148 139 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 139 K C 1.201 177.799 176.600 -0.004 0.000 1.050 139 K CA 0.969 57.252 56.287 -0.007 0.000 0.942 139 K CB 0.123 32.619 32.500 -0.007 0.000 0.724 139 K HN 0.249 nan 8.250 nan 0.000 0.446 140 A N 1.105 123.925 122.820 0.000 0.000 3.117 140 A HA 0.510 4.830 4.320 -0.000 0.000 0.255 140 A C -0.495 177.088 177.584 -0.002 0.000 1.583 140 A CA 0.359 52.395 52.037 -0.001 0.000 1.234 140 A CB -0.980 18.020 19.000 -0.000 0.000 1.076 140 A HN 0.426 nan 8.150 nan 0.000 0.653 141 A N -1.950 120.868 122.820 -0.003 0.000 2.435 141 A HA 0.460 4.780 4.320 -0.000 0.000 0.686 141 A C 0.930 178.514 177.584 0.000 0.000 0.138 141 A CA 0.427 52.462 52.037 -0.004 0.000 0.024 141 A CB -1.215 17.781 19.000 -0.006 0.000 3.974 141 A HN 2.605 nan 8.150 nan 0.000 0.548 142 G N 0.468 109.268 108.800 0.001 0.000 1.960 142 G HA2 0.734 4.694 3.960 -0.000 0.000 0.066 142 G HA3 0.734 4.694 3.960 -0.000 0.000 0.066 142 G C 0.912 175.822 174.900 0.017 0.000 0.709 142 G CA 1.441 46.546 45.100 0.009 0.000 1.109 142 G HN 3.189 nan 8.290 nan 0.000 0.343 143 G N -0.665 108.157 108.800 0.037 0.000 2.429 143 G HA2 0.481 4.441 3.960 -0.000 0.000 0.300 143 G HA3 0.481 4.441 3.960 -0.000 0.000 0.300 143 G C -1.600 173.337 174.900 0.062 0.000 1.598 143 G CA 0.399 45.522 45.100 0.039 0.000 0.863 143 G HN 0.573 nan 8.290 nan 0.000 0.614 144 E N 1.266 121.461 120.200 -0.007 0.000 3.786 144 E HA 0.312 4.662 4.350 -0.000 0.000 0.215 144 E C -2.426 174.145 176.600 -0.049 0.000 1.188 144 E CA -1.376 54.943 56.400 -0.136 0.000 1.248 144 E CB 1.130 30.680 29.700 -0.251 0.000 1.260 144 E HN 0.222 nan 8.360 nan 0.000 0.426 145 P HA 0.138 nan 4.420 nan 0.000 0.287 145 P C -0.282 177.131 177.300 0.188 0.000 1.307 145 P CA -0.149 63.020 63.100 0.115 0.000 0.777 145 P CB 1.630 33.391 31.700 0.101 0.000 0.883 146 V N 4.923 124.894 119.914 0.095 0.000 4.247 146 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 146 V C 1.098 177.245 176.094 0.089 0.000 1.349 146 V CA -0.522 61.856 62.300 0.131 0.000 0.885 146 V CB 0.746 32.604 31.823 0.059 0.000 1.296 146 V HN 0.533 nan 8.190 nan 0.000 0.458 147 L N -0.054 121.232 121.223 0.106 0.000 5.352 147 L HA -0.292 4.048 4.340 -0.000 0.000 0.053 147 L C -0.145 176.811 176.870 0.142 0.000 2.872 147 L CA 2.394 57.300 54.840 0.109 0.000 1.575 147 L CB -1.234 40.868 42.059 0.072 0.000 2.871 147 L HN 0.914 nan 8.230 nan 0.000 0.934 148 L N -1.258 120.031 121.223 0.110 0.000 0.584 148 L HA -0.077 4.263 4.340 -0.000 0.000 0.356 148 L C -0.056 176.915 176.870 0.169 0.000 0.987 148 L CA 0.436 55.358 54.840 0.136 0.000 1.223 148 L CB -0.701 41.438 42.059 0.135 0.000 0.010 148 L HN 0.844 nan 8.230 nan 0.000 0.091 149 E N -0.798 119.494 120.200 0.152 0.000 3.994 149 E HA 0.175 4.525 4.350 -0.000 0.000 0.187 149 E C -0.403 176.249 176.600 0.088 0.000 1.293 149 E CA 1.120 57.597 56.400 0.128 0.000 0.951 149 E CB -1.027 28.750 29.700 0.128 0.000 1.073 149 E HN 1.449 nan 8.360 nan 0.000 0.401 150 A N 0.000 122.862 122.820 0.070 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.068 52.037 0.051 0.000 0.836 150 A CB 0.000 19.028 19.000 0.047 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486