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 3i20_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N -0.228 120.207 120.400 0.058 0.000 2.513 2 K HA -0.080 4.240 4.320 0.000 0.000 0.259 2 K C -0.538 176.132 176.600 0.116 0.000 1.023 2 K CA 1.113 57.443 56.287 0.072 0.000 1.111 2 K CB -0.859 31.674 32.500 0.054 0.000 0.759 2 K HN 0.588 nan 8.250 nan 0.000 0.456 3 T N 1.815 116.461 114.554 0.154 0.000 2.814 3 T HA 0.245 4.595 4.350 0.000 0.000 0.297 3 T C 0.508 175.419 174.700 0.351 0.000 0.956 3 T CA -0.916 61.352 62.100 0.280 0.000 1.123 3 T CB 0.137 69.166 68.868 0.270 0.000 0.902 3 T HN 0.428 nan 8.240 nan 0.000 0.528 4 F N 2.710 122.770 119.950 0.184 0.000 2.516 4 F HA 0.062 4.589 4.527 0.000 0.000 0.350 4 F C 0.173 175.897 175.800 -0.126 0.000 1.016 4 F CA 0.710 58.688 58.000 -0.038 0.000 1.253 4 F CB 0.151 39.020 39.000 -0.217 0.000 0.930 4 F HN 0.658 nan 8.300 nan 0.000 0.608 5 T N 6.431 120.208 114.554 -1.296 0.000 2.985 5 T HA 0.581 4.931 4.350 0.000 0.000 0.315 5 T C -0.461 173.491 174.700 -1.246 0.000 1.001 5 T CA 0.015 61.523 62.100 -0.987 0.000 1.016 5 T CB 0.744 69.429 68.868 -0.305 0.000 0.993 5 T HN 0.924 nan 8.240 nan 0.000 0.454 6 A N 4.542 126.648 122.820 -1.191 0.000 2.566 6 A HA 0.338 4.658 4.320 0.000 0.000 0.245 6 A C 0.448 177.849 177.584 -0.306 0.000 1.056 6 A CA 0.244 51.984 52.037 -0.496 0.000 0.757 6 A CB -0.063 18.870 19.000 -0.111 0.000 0.979 6 A HN 0.761 nan 8.150 nan 0.000 0.508 7 K N 3.325 123.619 120.400 -0.176 0.000 2.164 7 K HA 0.482 4.802 4.320 0.000 0.000 0.258 7 K C -2.642 173.929 176.600 -0.048 0.000 0.951 7 K CA -1.988 54.238 56.287 -0.102 0.000 0.844 7 K CB 1.474 33.930 32.500 -0.073 0.000 1.099 7 K HN 0.213 nan 8.250 nan 0.000 0.435 8 P HA -0.131 nan 4.420 nan 0.000 0.223 8 P C 0.312 177.616 177.300 0.006 0.000 1.151 8 P CA 0.981 64.072 63.100 -0.016 0.000 0.787 8 P CB 0.246 31.943 31.700 -0.005 0.000 0.788 9 E N -0.570 119.635 120.200 0.009 0.000 2.370 9 E HA 0.059 4.409 4.350 0.000 0.000 0.194 9 E C 0.604 177.218 176.600 0.023 0.000 1.057 9 E CA 0.287 56.699 56.400 0.019 0.000 1.011 9 E CB -1.024 28.687 29.700 0.018 0.000 1.132 9 E HN 0.208 nan 8.360 nan 0.000 0.450 10 T N -5.004 109.564 114.554 0.024 0.000 3.207 10 T HA 0.158 4.508 4.350 0.000 0.000 0.277 10 T C 0.448 175.171 174.700 0.039 0.000 0.865 10 T CA -0.038 62.081 62.100 0.032 0.000 0.857 10 T CB -0.324 68.564 68.868 0.034 0.000 1.240 10 T HN -0.108 nan 8.240 nan 0.000 0.618 11 V N 2.650 122.584 119.914 0.035 0.000 2.901 11 V HA 0.219 4.339 4.120 0.000 0.000 0.307 11 V C 1.700 177.827 176.094 0.055 0.000 1.084 11 V CA 0.140 62.464 62.300 0.040 0.000 1.184 11 V CB 0.998 32.836 31.823 0.025 0.000 0.941 11 V HN 0.352 nan 8.190 nan 0.000 0.493 12 K N 1.928 122.363 120.400 0.058 0.000 2.063 12 K HA 0.082 4.402 4.320 0.000 0.000 0.204 12 K C 0.946 177.610 176.600 0.107 0.000 1.039 12 K CA 0.451 56.781 56.287 0.071 0.000 0.957 12 K CB 0.135 32.668 32.500 0.055 0.000 0.764 12 K HN 0.757 nan 8.250 nan 0.000 0.447 13 R N -0.353 120.211 120.500 0.107 0.000 4.096 13 R HA -0.150 4.190 4.340 0.000 0.000 0.179 13 R C -0.749 175.655 176.300 0.174 0.000 0.257 13 R CA 1.485 57.673 56.100 0.148 0.000 0.732 13 R CB -1.951 28.511 30.300 0.270 0.000 1.004 13 R HN 0.544 nan 8.270 nan 0.000 0.555 14 D N -2.314 118.204 120.400 0.197 0.000 10.517 14 D HA -0.046 4.594 4.640 0.000 0.000 0.323 14 D C -1.211 175.104 176.300 0.026 0.000 3.166 14 D CA 0.806 54.879 54.000 0.121 0.000 2.744 14 D CB -0.749 40.080 40.800 0.048 0.000 1.278 14 D HN 0.291 nan 8.370 nan 0.000 0.959 15 W N 0.423 121.569 121.300 -0.255 0.000 2.702 15 W HA 0.657 5.317 4.660 0.000 0.000 0.331 15 W C -0.410 175.829 176.519 -0.466 0.000 1.049 15 W CA -0.238 56.996 57.345 -0.185 0.000 1.230 15 W CB 1.210 30.582 29.460 -0.146 0.000 1.408 15 W HN 0.236 nan 8.180 nan 0.000 0.492 16 Y N 0.957 121.387 120.300 0.217 0.000 2.571 16 Y HA 0.615 5.165 4.550 0.000 0.000 0.341 16 Y C -0.606 175.351 175.900 0.094 0.000 1.076 16 Y CA -1.550 56.627 58.100 0.129 0.000 1.029 16 Y CB 1.483 39.987 38.460 0.072 0.000 1.308 16 Y HN -0.051 nan 8.280 nan 0.000 0.461 17 V N 3.301 123.351 119.914 0.227 0.000 2.378 17 V HA 0.546 4.666 4.120 0.000 0.000 0.288 17 V C -0.589 175.562 176.094 0.096 0.000 1.016 17 V CA -0.792 61.571 62.300 0.105 0.000 0.840 17 V CB 1.301 33.162 31.823 0.062 0.000 0.994 17 V HN 0.567 nan 8.190 nan 0.000 0.431 18 V N 3.135 123.088 119.914 0.065 0.000 2.630 18 V HA 0.453 4.573 4.120 0.000 0.000 0.305 18 V C -0.330 175.791 176.094 0.044 0.000 1.046 18 V CA -0.556 61.773 62.300 0.049 0.000 0.934 18 V CB 2.157 33.998 31.823 0.030 0.000 1.003 18 V HN 0.893 nan 8.190 nan 0.000 0.451 19 D N 3.126 123.551 120.400 0.042 0.000 2.443 19 D HA 0.417 5.057 4.640 0.000 0.000 0.221 19 D C 0.623 176.948 176.300 0.042 0.000 1.097 19 D CA -0.419 53.607 54.000 0.043 0.000 0.865 19 D CB 1.561 42.386 40.800 0.041 0.000 1.034 19 D HN 0.637 nan 8.370 nan 0.000 0.511 20 A N 3.510 126.358 122.820 0.048 0.000 2.236 20 A HA 0.054 4.374 4.320 0.000 0.000 0.214 20 A C 1.678 179.295 177.584 0.054 0.000 1.287 20 A CA 0.171 52.238 52.037 0.050 0.000 0.909 20 A CB -0.482 18.553 19.000 0.057 0.000 0.839 20 A HN 0.569 nan 8.150 nan 0.000 0.486 21 T N 0.271 114.853 114.554 0.048 0.000 3.101 21 T HA -0.042 4.308 4.350 0.000 0.000 0.214 21 T C 1.904 176.634 174.700 0.050 0.000 1.259 21 T CA 1.634 63.763 62.100 0.048 0.000 1.832 21 T CB -0.578 68.314 68.868 0.040 0.000 1.077 21 T HN 0.521 nan 8.240 nan 0.000 0.356 22 G N 1.844 110.668 108.800 0.040 0.000 2.882 22 G HA2 0.012 3.972 3.960 0.000 0.000 0.206 22 G HA3 0.012 3.972 3.960 0.000 0.000 0.206 22 G C 0.322 175.244 174.900 0.036 0.000 1.155 22 G CA 0.087 45.210 45.100 0.037 0.000 0.800 22 G HN 0.407 nan 8.290 nan 0.000 0.524 23 K N 0.485 120.909 120.400 0.040 0.000 2.414 23 K HA 0.141 4.461 4.320 0.000 0.000 0.272 23 K C 0.168 176.793 176.600 0.042 0.000 0.993 23 K CA 0.061 56.370 56.287 0.036 0.000 0.964 23 K CB 0.697 33.219 32.500 0.036 0.000 0.925 23 K HN 0.033 nan 8.250 nan 0.000 0.487 24 T N 3.674 118.246 114.554 0.031 0.000 2.739 24 T HA 0.064 4.414 4.350 0.000 0.000 0.298 24 T C 0.200 174.926 174.700 0.044 0.000 0.929 24 T CA -0.856 61.262 62.100 0.029 0.000 1.014 24 T CB -0.031 68.843 68.868 0.011 0.000 0.914 24 T HN 0.398 nan 8.240 nan 0.000 0.509 25 L N 5.763 127.030 121.223 0.073 0.000 2.628 25 L HA 0.340 4.680 4.340 0.000 0.000 0.274 25 L C 1.166 178.085 176.870 0.082 0.000 1.209 25 L CA 2.276 57.179 54.840 0.104 0.000 0.930 25 L CB -0.652 41.523 42.059 0.192 0.000 1.183 25 L HN 1.099 nan 8.230 nan 0.000 0.492 26 G N 5.271 114.111 108.800 0.067 0.000 2.307 26 G HA2 -0.248 3.712 3.960 0.000 0.000 0.210 26 G HA3 -0.248 3.712 3.960 0.000 0.000 0.210 26 G C 1.183 176.101 174.900 0.029 0.000 1.005 26 G CA 0.315 45.446 45.100 0.051 0.000 0.634 26 G HN 0.641 nan 8.290 nan 0.000 0.496 27 R N -0.474 120.039 120.500 0.022 0.000 2.237 27 R HA 0.431 4.771 4.340 0.000 0.000 0.195 27 R C 2.400 178.705 176.300 0.008 0.000 0.956 27 R CA 0.813 56.920 56.100 0.011 0.000 1.029 27 R CB -0.004 30.301 30.300 0.008 0.000 0.972 27 R HN 0.398 nan 8.270 nan 0.000 0.493 28 L N 0.658 121.891 121.223 0.017 0.000 2.068 28 L HA 0.104 4.444 4.340 0.000 0.000 0.204 28 L C 2.220 179.095 176.870 0.008 0.000 1.076 28 L CA 1.684 56.531 54.840 0.013 0.000 0.753 28 L CB -0.456 41.619 42.059 0.027 0.000 0.910 28 L HN 0.056 nan 8.230 nan 0.000 0.439 29 A N -1.017 121.818 122.820 0.025 0.000 1.892 29 A HA -0.274 4.046 4.320 0.000 0.000 0.218 29 A C 2.310 179.895 177.584 0.002 0.000 1.188 29 A CA 2.585 54.637 52.037 0.025 0.000 0.631 29 A CB -1.470 17.559 19.000 0.049 0.000 0.822 29 A HN 0.522 nan 8.150 nan 0.000 0.447 30 T N -0.709 113.846 114.554 0.001 0.000 2.544 30 T HA -0.211 4.139 4.350 0.000 0.000 0.264 30 T C 1.941 176.618 174.700 -0.039 0.000 1.096 30 T CA 1.790 63.882 62.100 -0.013 0.000 1.181 30 T CB -0.341 68.520 68.868 -0.011 0.000 0.864 30 T HN 0.534 nan 8.240 nan 0.000 0.415 31 E N 0.517 120.690 120.200 -0.045 0.000 2.049 31 E HA -0.130 4.220 4.350 0.000 0.000 0.198 31 E C 2.428 178.964 176.600 -0.108 0.000 1.007 31 E CA 1.137 57.491 56.400 -0.077 0.000 0.809 31 E CB -0.560 29.101 29.700 -0.064 0.000 0.749 31 E HN 0.469 nan 8.360 nan 0.000 0.450 32 L N 0.310 121.484 121.223 -0.083 0.000 2.054 32 L HA -0.320 4.020 4.340 0.000 0.000 0.220 32 L C 2.609 179.409 176.870 -0.118 0.000 1.081 32 L CA 1.638 56.419 54.840 -0.098 0.000 0.780 32 L CB -0.626 41.396 42.059 -0.061 0.000 0.893 32 L HN 0.145 nan 8.230 nan 0.000 0.438 33 A N 0.606 123.375 122.820 -0.084 0.000 1.877 33 A HA -0.223 4.097 4.320 0.000 0.000 0.216 33 A C 2.300 179.814 177.584 -0.116 0.000 1.186 33 A CA 1.867 53.860 52.037 -0.074 0.000 0.620 33 A CB -0.541 18.439 19.000 -0.033 0.000 0.822 33 A HN 0.532 nan 8.150 nan 0.000 0.443 34 R N -0.273 120.142 120.500 -0.142 0.000 2.080 34 R HA -0.141 4.199 4.340 0.000 0.000 0.236 34 R C 2.263 178.361 176.300 -0.336 0.000 1.137 34 R CA 1.411 57.398 56.100 -0.188 0.000 0.943 34 R CB -0.605 29.591 30.300 -0.172 0.000 0.846 34 R HN 0.468 nan 8.270 nan 0.000 0.431 35 R N 0.749 120.969 120.500 -0.466 0.000 2.082 35 R HA -0.092 4.248 4.340 0.000 0.000 0.234 35 R C 2.282 178.390 176.300 -0.320 0.000 1.136 35 R CA 1.309 57.012 56.100 -0.661 0.000 0.935 35 R CB -0.733 29.275 30.300 -0.487 0.000 0.842 35 R HN 0.084 nan 8.270 nan 0.000 0.430 36 L N 1.066 122.151 121.223 -0.230 0.000 2.283 36 L HA -0.208 4.132 4.340 0.000 0.000 0.217 36 L C 2.127 178.908 176.870 -0.148 0.000 1.104 36 L CA 1.672 56.402 54.840 -0.184 0.000 0.772 36 L CB -0.696 41.273 42.059 -0.151 0.000 0.899 36 L HN 0.197 nan 8.230 nan 0.000 0.439 37 R N -1.418 118.998 120.500 -0.140 0.000 2.362 37 R HA 0.173 4.513 4.340 0.000 0.000 0.227 37 R C 1.355 177.629 176.300 -0.042 0.000 0.905 37 R CA 0.671 56.720 56.100 -0.084 0.000 1.067 37 R CB 0.211 30.473 30.300 -0.063 0.000 1.078 37 R HN 0.363 nan 8.270 nan 0.000 0.516 38 G N 1.482 110.267 108.800 -0.026 0.000 2.168 38 G HA2 -0.354 3.606 3.960 0.000 0.000 0.263 38 G HA3 -0.354 3.606 3.960 0.000 0.000 0.263 38 G C 0.580 175.602 174.900 0.204 0.000 0.977 38 G CA 0.573 45.765 45.100 0.154 0.000 0.659 38 G HN 0.371 nan 8.290 nan 0.000 0.533 39 K N 0.813 121.236 120.400 0.038 0.000 2.687 39 K HA -0.043 4.277 4.320 0.000 0.000 0.197 39 K C 1.053 177.733 176.600 0.134 0.000 1.018 39 K CA 1.156 57.471 56.287 0.047 0.000 1.035 39 K CB -0.503 31.981 32.500 -0.027 0.000 0.834 39 K HN 0.925 nan 8.250 nan 0.000 0.496 40 H N -2.377 116.692 119.070 -0.002 0.000 2.676 40 H HA 0.245 4.801 4.556 0.000 0.000 0.238 40 H C -0.147 175.187 175.328 0.011 0.000 1.276 40 H CA -0.729 55.318 56.048 -0.003 0.000 0.983 40 H CB 0.391 30.137 29.762 -0.026 0.000 2.000 40 H HN 0.075 nan 8.280 nan 0.000 0.584 41 K N -0.590 119.862 120.400 0.087 0.000 2.828 41 K HA 0.380 4.700 4.320 0.000 0.000 0.299 41 K C 0.308 176.949 176.600 0.069 0.000 2.714 41 K CA -0.095 56.197 56.287 0.008 0.000 1.435 41 K CB -0.231 32.217 32.500 -0.087 0.000 3.131 41 K HN -0.015 nan 8.250 nan 0.000 0.496 42 A N 1.375 124.244 122.820 0.082 0.000 2.574 42 A HA 0.148 4.468 4.320 0.000 0.000 0.283 42 A C 1.448 179.156 177.584 0.206 0.000 1.270 42 A CA 0.109 52.232 52.037 0.144 0.000 0.945 42 A CB -0.139 18.909 19.000 0.080 0.000 1.127 42 A HN 0.536 nan 8.150 nan 0.000 0.522 43 E N 0.203 120.505 120.200 0.171 0.000 2.113 43 E HA -0.279 4.071 4.350 0.000 0.000 0.210 43 E C 0.343 177.061 176.600 0.198 0.000 1.040 43 E CA 1.234 57.719 56.400 0.141 0.000 0.847 43 E CB -0.471 29.302 29.700 0.120 0.000 0.755 43 E HN 0.582 nan 8.360 nan 0.000 0.459 44 Y N 1.858 122.205 120.300 0.078 0.000 2.342 44 Y HA -0.259 4.291 4.550 0.000 0.000 0.417 44 Y C -0.459 175.491 175.900 0.083 0.000 1.139 44 Y CA 1.737 59.901 58.100 0.107 0.000 1.558 44 Y CB -1.347 37.214 38.460 0.169 0.000 1.191 44 Y HN 0.143 nan 8.280 nan 0.000 0.388 45 T N 5.678 120.413 114.554 0.301 0.000 3.699 45 T HA -0.007 4.343 4.350 0.000 0.000 0.363 45 T C -2.794 171.862 174.700 -0.074 0.000 0.725 45 T CA -0.091 62.012 62.100 0.005 0.000 1.929 45 T CB -0.425 68.328 68.868 -0.191 0.000 1.727 45 T HN 0.379 nan 8.240 nan 0.000 0.816 46 P HA 0.308 nan 4.420 nan 0.000 0.269 46 P C 0.382 177.712 177.300 0.051 0.000 1.478 46 P CA 0.031 63.146 63.100 0.025 0.000 1.045 46 P CB -0.354 31.388 31.700 0.069 0.000 1.512 47 H N -3.147 115.930 119.070 0.011 0.000 2.755 47 H HA 0.435 4.991 4.556 0.000 0.000 0.273 47 H C -0.074 175.250 175.328 -0.007 0.000 1.055 47 H CA -0.455 55.593 56.048 -0.001 0.000 1.191 47 H CB -0.072 29.687 29.762 -0.005 0.000 1.536 47 H HN -0.232 nan 8.280 nan 0.000 0.529 48 V N 1.021 120.743 119.914 -0.320 0.000 2.735 48 V HA 0.125 4.245 4.120 0.000 0.000 0.310 48 V C -0.504 175.519 176.094 -0.120 0.000 1.061 48 V CA -1.134 61.034 62.300 -0.219 0.000 0.913 48 V CB 2.123 33.757 31.823 -0.314 0.000 1.005 48 V HN 0.312 nan 8.190 nan 0.000 0.428 49 D N 2.791 123.145 120.400 -0.076 0.000 2.374 49 D HA 0.123 4.763 4.640 0.000 0.000 0.240 49 D C 1.075 177.341 176.300 -0.057 0.000 1.229 49 D CA 0.096 54.055 54.000 -0.067 0.000 0.895 49 D CB 1.421 42.175 40.800 -0.076 0.000 1.046 49 D HN 0.771 nan 8.370 nan 0.000 0.498 50 T N 0.264 114.796 114.554 -0.036 0.000 3.069 50 T HA 0.284 4.634 4.350 0.000 0.000 0.252 50 T C 1.149 175.863 174.700 0.023 0.000 1.053 50 T CA -0.418 61.683 62.100 0.001 0.000 0.964 50 T CB 0.406 69.292 68.868 0.029 0.000 1.005 50 T HN 0.258 nan 8.240 nan 0.000 0.532 51 G N 1.168 109.955 108.800 -0.022 0.000 2.667 51 G HA2 0.431 4.391 3.960 0.000 0.000 0.250 51 G HA3 0.431 4.391 3.960 0.000 0.000 0.250 51 G C -0.781 174.091 174.900 -0.047 0.000 1.212 51 G CA -0.540 44.550 45.100 -0.017 0.000 0.874 51 G HN 0.238 nan 8.290 nan 0.000 0.561 52 D N -1.111 119.291 120.400 0.003 0.000 2.340 52 D HA 0.301 4.941 4.640 0.000 0.000 0.251 52 D C -0.609 175.573 176.300 -0.196 0.000 1.080 52 D CA 0.097 54.119 54.000 0.037 0.000 0.971 52 D CB 0.910 41.889 40.800 0.298 0.000 1.137 52 D HN 0.311 nan 8.370 nan 0.000 0.475 53 Y N 0.298 120.380 120.300 -0.364 0.000 2.336 53 Y HA 0.342 4.892 4.550 0.000 0.000 0.335 53 Y C 0.480 176.117 175.900 -0.438 0.000 1.046 53 Y CA -0.862 56.819 58.100 -0.698 0.000 1.198 53 Y CB 0.880 38.263 38.460 -1.795 0.000 1.182 53 Y HN 0.179 nan 8.280 nan 0.000 0.502 54 I N 4.811 125.285 120.570 -0.161 0.000 2.533 54 I HA 0.541 4.712 4.170 0.000 0.000 0.290 54 I C -1.246 174.882 176.117 0.020 0.000 1.056 54 I CA -1.199 60.102 61.300 0.003 0.000 1.057 54 I CB 1.408 39.399 38.000 -0.015 0.000 1.240 54 I HN 0.471 nan 8.210 nan 0.000 0.423 55 I N 7.488 128.127 120.570 0.114 0.000 2.321 55 I HA 0.700 4.870 4.170 0.000 0.000 0.291 55 I C -0.720 175.444 176.117 0.079 0.000 0.998 55 I CA -0.130 61.255 61.300 0.141 0.000 1.227 55 I CB 1.262 39.348 38.000 0.144 0.000 1.368 55 I HN 0.438 nan 8.210 nan 0.000 0.466 56 V N 6.686 126.663 119.914 0.104 0.000 3.295 56 V HA 0.558 4.678 4.120 0.000 0.000 0.308 56 V C -0.046 176.113 176.094 0.108 0.000 1.068 56 V CA -0.588 61.760 62.300 0.080 0.000 1.062 56 V CB 1.482 33.343 31.823 0.062 0.000 1.162 56 V HN 0.747 nan 8.190 nan 0.000 0.456 57 L N 1.021 122.295 121.223 0.084 0.000 2.469 57 L HA 0.481 4.821 4.340 0.000 0.000 0.256 57 L C 0.061 176.979 176.870 0.080 0.000 1.006 57 L CA -0.540 54.350 54.840 0.083 0.000 0.832 57 L CB 1.332 43.418 42.059 0.044 0.000 1.421 57 L HN 0.773 nan 8.230 nan 0.000 0.410 58 N N 1.330 120.081 118.700 0.084 0.000 2.716 58 N HA -0.255 4.485 4.740 0.000 0.000 0.250 58 N C 1.180 176.731 175.510 0.068 0.000 1.033 58 N CA 0.747 53.839 53.050 0.070 0.000 0.727 58 N CB -0.399 38.121 38.487 0.054 0.000 0.950 58 N HN 0.758 nan 8.380 nan 0.000 0.541 59 A N 0.838 123.703 122.820 0.075 0.000 1.958 59 A HA -0.269 4.051 4.320 0.000 0.000 0.221 59 A C 1.870 179.484 177.584 0.050 0.000 1.178 59 A CA 2.137 54.209 52.037 0.059 0.000 0.642 59 A CB -0.384 18.643 19.000 0.044 0.000 0.816 59 A HN 0.678 nan 8.150 nan 0.000 0.453 60 D N -0.471 119.954 120.400 0.043 0.000 2.403 60 D HA -0.117 4.523 4.640 0.000 0.000 0.227 60 D C 1.016 177.350 176.300 0.057 0.000 0.995 60 D CA 1.155 55.175 54.000 0.032 0.000 0.928 60 D CB -0.304 40.511 40.800 0.026 0.000 0.887 60 D HN 0.550 nan 8.370 nan 0.000 0.529 61 K N 0.120 120.562 120.400 0.069 0.000 2.478 61 K HA 0.193 4.513 4.320 0.000 0.000 0.205 61 K C 0.072 176.731 176.600 0.099 0.000 1.033 61 K CA -0.438 55.897 56.287 0.079 0.000 1.091 61 K CB 1.645 34.181 32.500 0.060 0.000 0.844 61 K HN -0.003 nan 8.250 nan 0.000 0.507 62 V N 1.772 121.758 119.914 0.120 0.000 2.901 62 V HA 0.147 4.267 4.120 0.000 0.000 0.307 62 V C -0.079 176.123 176.094 0.181 0.000 1.084 62 V CA 0.054 62.441 62.300 0.144 0.000 1.184 62 V CB 0.728 32.649 31.823 0.164 0.000 0.941 62 V HN 0.371 nan 8.190 nan 0.000 0.493 63 A N 4.905 127.800 122.820 0.126 0.000 2.320 63 A HA 0.699 5.019 4.320 0.000 0.000 0.334 63 A C 0.343 177.943 177.584 0.027 0.000 1.147 63 A CA 0.094 52.173 52.037 0.070 0.000 0.820 63 A CB 1.966 20.988 19.000 0.038 0.000 1.218 63 A HN 1.048 nan 8.150 nan 0.000 0.482 64 V N 0.390 120.254 119.914 -0.083 0.000 3.058 64 V HA 0.318 4.438 4.120 0.000 0.000 0.233 64 V C 0.734 176.738 176.094 -0.150 0.000 1.255 64 V CA 1.862 64.041 62.300 -0.202 0.000 1.267 64 V CB -0.207 31.263 31.823 -0.589 0.000 1.049 64 V HN 1.479 nan 8.190 nan 0.000 0.486 65 T N -1.455 113.023 114.554 -0.126 0.000 0.541 65 T HA 0.174 4.524 4.350 0.000 0.000 0.774 65 T C 0.413 175.050 174.700 -0.104 0.000 0.992 65 T CA 0.357 62.403 62.100 -0.090 0.000 4.077 65 T CB -1.379 67.451 68.868 -0.064 0.000 2.303 65 T HN 2.082 nan 8.240 nan 0.000 0.398 66 G N 1.404 110.161 108.800 -0.072 0.000 2.564 66 G HA2 -0.356 3.604 3.960 0.000 0.000 0.309 66 G HA3 -0.356 3.604 3.960 0.000 0.000 0.309 66 G C 0.623 175.477 174.900 -0.077 0.000 1.320 66 G CA 1.181 46.242 45.100 -0.065 0.000 0.941 66 G HN 1.128 nan 8.290 nan 0.000 0.543 67 N N 0.121 118.780 118.700 -0.069 0.000 2.398 67 N HA 0.090 4.830 4.740 0.000 0.000 0.188 67 N C 2.057 177.508 175.510 -0.097 0.000 1.122 67 N CA 0.550 53.559 53.050 -0.069 0.000 0.866 67 N CB -0.015 38.446 38.487 -0.043 0.000 0.970 67 N HN 0.566 nan 8.380 nan 0.000 0.462 68 K N 0.586 120.908 120.400 -0.130 0.000 2.184 68 K HA -0.313 4.007 4.320 0.000 0.000 0.210 68 K C 1.782 178.248 176.600 -0.223 0.000 1.048 68 K CA 1.272 57.453 56.287 -0.177 0.000 0.931 68 K CB -0.151 32.203 32.500 -0.243 0.000 0.718 68 K HN 0.250 nan 8.250 nan 0.000 0.465 69 R N 0.625 120.965 120.500 -0.267 0.000 2.159 69 R HA -0.117 4.223 4.340 0.000 0.000 0.237 69 R C 1.284 177.575 176.300 -0.015 0.000 1.131 69 R CA 1.880 57.816 56.100 -0.273 0.000 0.982 69 R CB 0.027 30.218 30.300 -0.182 0.000 0.868 69 R HN 0.372 nan 8.270 nan 0.000 0.453 70 T N -4.258 110.288 114.554 -0.013 0.000 3.170 70 T HA 0.219 4.569 4.350 0.000 0.000 0.288 70 T C -0.251 174.461 174.700 0.020 0.000 0.992 70 T CA -0.478 61.642 62.100 0.032 0.000 0.909 70 T CB 0.622 69.502 68.868 0.021 0.000 1.133 70 T HN 0.021 nan 8.240 nan 0.000 0.530 71 D N 0.271 120.671 120.400 -0.000 0.000 2.525 71 D HA 0.224 4.864 4.640 0.000 0.000 0.231 71 D C 0.254 176.543 176.300 -0.018 0.000 1.216 71 D CA -0.310 53.684 54.000 -0.009 0.000 0.813 71 D CB 0.510 41.297 40.800 -0.021 0.000 1.108 71 D HN 0.227 nan 8.370 nan 0.000 0.524 72 K N 1.537 121.931 120.400 -0.011 0.000 2.350 72 K HA 0.115 4.435 4.320 0.000 0.000 0.279 72 K C 1.552 178.083 176.600 -0.114 0.000 1.027 72 K CA -0.125 56.121 56.287 -0.067 0.000 0.969 72 K CB 1.824 34.295 32.500 -0.048 0.000 0.954 72 K HN -0.107 nan 8.250 nan 0.000 0.474 73 V N 2.177 121.991 119.914 -0.167 0.000 2.244 73 V HA -0.255 3.865 4.120 0.000 0.000 0.235 73 V C 0.500 176.463 176.094 -0.219 0.000 1.026 73 V CA 0.915 63.123 62.300 -0.154 0.000 0.990 73 V CB -1.286 30.594 31.823 0.095 0.000 0.640 73 V HN 0.980 nan 8.190 nan 0.000 0.463 74 Y N -0.984 119.309 120.300 -0.012 0.000 3.018 74 Y HA -0.206 4.344 4.550 0.000 0.000 0.181 74 Y C -0.032 175.845 175.900 -0.038 0.000 1.542 74 Y CA 0.063 58.162 58.100 -0.001 0.000 0.975 74 Y CB -2.319 36.133 38.460 -0.013 0.000 1.379 74 Y HN 0.482 nan 8.280 nan 0.000 0.423 75 Y N 0.875 121.308 120.300 0.221 0.000 2.301 75 Y HA 0.482 5.032 4.550 0.000 0.000 0.325 75 Y C 0.781 176.829 175.900 0.246 0.000 1.203 75 Y CA 0.270 58.474 58.100 0.174 0.000 1.255 75 Y CB 0.985 39.506 38.460 0.102 0.000 1.232 75 Y HN 0.431 nan 8.280 nan 0.000 0.501 76 H N -1.244 117.969 119.070 0.237 0.000 3.014 76 H HA 0.533 5.089 4.556 0.000 0.000 0.337 76 H C -2.142 173.283 175.328 0.161 0.000 1.320 76 H CA -1.074 55.080 56.048 0.176 0.000 1.128 76 H CB 1.309 31.140 29.762 0.115 0.000 1.862 76 H HN 0.755 nan 8.280 nan 0.000 0.536 77 H N -0.016 119.033 119.070 -0.034 0.000 2.622 77 H HA 0.298 4.854 4.556 0.000 0.000 0.363 77 H C 0.631 175.963 175.328 0.006 0.000 1.151 77 H CA -0.220 55.783 56.048 -0.074 0.000 1.184 77 H CB 2.198 31.962 29.762 0.003 0.000 1.643 77 H HN 0.902 nan 8.280 nan 0.000 0.531 78 T N 0.555 115.264 114.554 0.257 0.000 3.100 78 T HA 0.194 4.544 4.350 0.000 0.000 0.253 78 T C 1.531 176.423 174.700 0.321 0.000 1.118 78 T CA 0.651 62.921 62.100 0.284 0.000 1.058 78 T CB 0.072 69.076 68.868 0.227 0.000 0.953 78 T HN 0.910 nan 8.240 nan 0.000 0.515 79 G N 0.507 109.501 108.800 0.324 0.000 2.241 79 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 79 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 79 G C 0.027 174.890 174.900 -0.060 0.000 0.998 79 G CA 0.249 45.345 45.100 -0.006 0.000 0.621 79 G HN 0.741 nan 8.290 nan 0.000 0.519 80 H N -0.786 118.383 119.070 0.164 0.000 2.523 80 H HA 0.707 5.263 4.556 0.000 0.000 0.345 80 H C 1.638 177.040 175.328 0.123 0.000 1.261 80 H CA -0.151 55.959 56.048 0.104 0.000 1.343 80 H CB 1.063 30.864 29.762 0.065 0.000 1.650 80 H HN 0.299 nan 8.280 nan 0.000 0.591 81 I N -0.129 120.577 120.570 0.228 0.000 4.891 81 I HA -0.444 3.726 4.170 0.000 0.000 0.040 81 I C 0.868 177.060 176.117 0.125 0.000 0.635 81 I CA 2.517 63.900 61.300 0.138 0.000 0.273 81 I CB -0.521 37.541 38.000 0.103 0.000 0.352 81 I HN 0.840 nan 8.210 nan 0.000 0.153 82 G N 0.330 109.181 108.800 0.086 0.000 5.077 82 G HA2 0.490 4.450 3.960 0.000 0.000 0.230 82 G HA3 0.490 4.450 3.960 0.000 0.000 0.230 82 G C 0.015 174.854 174.900 -0.102 0.000 0.924 82 G CA 0.309 45.431 45.100 0.037 0.000 0.770 82 G HN 0.978 nan 8.290 nan 0.000 0.512 83 G N 0.917 109.644 108.800 -0.123 0.000 2.821 83 G HA2 0.387 4.347 3.960 0.000 0.000 0.289 83 G HA3 0.387 4.347 3.960 0.000 0.000 0.289 83 G C -0.382 174.146 174.900 -0.619 0.000 0.771 83 G CA -0.177 44.789 45.100 -0.223 0.000 1.908 83 G HN 0.372 nan 8.290 nan 0.000 0.539 84 I N 1.820 122.098 120.570 -0.488 0.000 2.347 84 I HA 0.329 4.499 4.170 0.000 0.000 0.283 84 I C -0.214 175.765 176.117 -0.229 0.000 1.058 84 I CA -1.365 59.679 61.300 -0.427 0.000 1.202 84 I CB 0.487 38.327 38.000 -0.266 0.000 1.386 84 I HN 0.054 nan 8.210 nan 0.000 0.475 85 K N 6.758 126.967 120.400 -0.319 0.000 2.172 85 K HA 0.480 4.800 4.320 0.000 0.000 0.276 85 K C -0.620 175.910 176.600 -0.117 0.000 1.013 85 K CA -0.475 55.677 56.287 -0.224 0.000 0.913 85 K CB 1.510 33.832 32.500 -0.297 0.000 1.055 85 K HN 0.678 nan 8.250 nan 0.000 0.461 86 Q N 0.099 119.870 119.800 -0.047 0.000 2.421 86 Q HA 0.816 5.156 4.340 0.000 0.000 0.280 86 Q C -1.535 174.427 176.000 -0.064 0.000 1.085 86 Q CA -1.144 54.602 55.803 -0.095 0.000 0.807 86 Q CB 2.296 30.831 28.738 -0.339 0.000 1.405 86 Q HN 0.555 nan 8.270 nan 0.000 0.419 87 A N 0.545 123.339 122.820 -0.044 0.000 2.609 87 A HA 0.798 5.118 4.320 0.000 0.000 0.291 87 A C -0.854 176.764 177.584 0.056 0.000 1.096 87 A CA -0.559 51.477 52.037 -0.001 0.000 0.684 87 A CB 1.873 20.886 19.000 0.021 0.000 1.282 87 A HN 0.672 nan 8.150 nan 0.000 0.412 88 T N -0.770 113.828 114.554 0.072 0.000 2.862 88 T HA 0.443 4.793 4.350 0.000 0.000 0.276 88 T C 0.934 175.787 174.700 0.256 0.000 0.974 88 T CA 0.081 62.262 62.100 0.134 0.000 0.966 88 T CB 0.261 69.182 68.868 0.089 0.000 1.072 88 T HN 0.653 nan 8.240 nan 0.000 0.538 89 F N 1.184 121.230 119.950 0.158 0.000 2.128 89 F HA 0.011 4.538 4.527 0.000 0.000 0.295 89 F C 2.259 178.127 175.800 0.112 0.000 1.100 89 F CA 2.052 60.178 58.000 0.212 0.000 1.260 89 F CB -0.231 38.854 39.000 0.141 0.000 1.009 89 F HN 0.830 nan 8.300 nan 0.000 0.476 90 E N -0.231 120.202 120.200 0.388 0.000 2.110 90 E HA -0.232 4.118 4.350 0.000 0.000 0.193 90 E C 1.880 178.533 176.600 0.088 0.000 0.988 90 E CA 1.682 58.225 56.400 0.238 0.000 0.804 90 E CB -0.743 29.062 29.700 0.176 0.000 0.745 90 E HN 0.545 nan 8.360 nan 0.000 0.458 91 E N 0.405 120.647 120.200 0.070 0.000 2.110 91 E HA -0.130 4.220 4.350 0.000 0.000 0.193 91 E C 2.179 178.756 176.600 -0.038 0.000 0.988 91 E CA 1.232 57.643 56.400 0.019 0.000 0.804 91 E CB -0.051 29.663 29.700 0.025 0.000 0.745 91 E HN 0.316 nan 8.360 nan 0.000 0.458 92 M N 0.283 119.833 119.600 -0.084 0.000 2.099 92 M HA -0.132 4.348 4.480 0.000 0.000 0.262 92 M C 2.321 178.493 176.300 -0.213 0.000 1.067 92 M CA 1.000 56.182 55.300 -0.196 0.000 1.124 92 M CB -0.446 31.945 32.600 -0.348 0.000 1.353 92 M HN 0.160 nan 8.290 nan 0.000 0.410 93 I N 0.792 121.209 120.570 -0.255 0.000 2.194 93 I HA -0.263 3.908 4.170 0.000 0.000 0.246 93 I C 2.700 178.768 176.117 -0.082 0.000 1.093 93 I CA 1.571 62.762 61.300 -0.181 0.000 1.355 93 I CB -1.691 36.234 38.000 -0.125 0.000 1.046 93 I HN 0.187 nan 8.210 nan 0.000 0.413 94 A N 1.851 124.640 122.820 -0.051 0.000 1.834 94 A HA -0.194 4.126 4.320 0.000 0.000 0.216 94 A C 1.539 179.100 177.584 -0.038 0.000 1.203 94 A CA 1.454 53.475 52.037 -0.027 0.000 0.621 94 A CB -0.699 18.294 19.000 -0.011 0.000 0.841 94 A HN 0.575 nan 8.150 nan 0.000 0.446 95 R N -0.671 119.799 120.500 -0.051 0.000 2.204 95 R HA 0.563 4.903 4.340 0.000 0.000 0.341 95 R C -0.652 175.603 176.300 -0.076 0.000 1.035 95 R CA -0.510 55.559 56.100 -0.052 0.000 0.887 95 R CB 0.272 30.545 30.300 -0.044 0.000 1.114 95 R HN 0.354 nan 8.270 nan 0.000 0.473 96 R N 2.316 122.776 120.500 -0.065 0.000 2.331 96 R HA -0.094 4.246 4.340 0.000 0.000 0.335 96 R C -2.214 174.019 176.300 -0.111 0.000 1.089 96 R CA 0.067 56.121 56.100 -0.077 0.000 0.921 96 R CB -0.455 29.798 30.300 -0.079 0.000 2.657 96 R HN 0.579 nan 8.270 nan 0.000 0.496 97 P HA 0.007 nan 4.420 nan 0.000 0.234 97 P C 0.488 177.728 177.300 -0.099 0.000 1.175 97 P CA 0.499 63.524 63.100 -0.124 0.000 0.801 97 P CB 0.328 31.982 31.700 -0.077 0.000 0.891 98 E N 0.006 120.168 120.200 -0.062 0.000 2.187 98 E HA -0.233 4.117 4.350 0.000 0.000 0.199 98 E C 2.080 178.647 176.600 -0.055 0.000 1.004 98 E CA 1.121 57.496 56.400 -0.041 0.000 0.813 98 E CB -0.502 29.172 29.700 -0.042 0.000 0.736 98 E HN 0.013 nan 8.360 nan 0.000 0.468 99 R N 0.288 120.728 120.500 -0.100 0.000 2.080 99 R HA -0.150 4.190 4.340 0.000 0.000 0.236 99 R C 2.072 178.284 176.300 -0.145 0.000 1.137 99 R CA 1.338 57.360 56.100 -0.130 0.000 0.943 99 R CB -0.834 29.342 30.300 -0.206 0.000 0.846 99 R HN 0.095 nan 8.270 nan 0.000 0.431 100 V N 1.111 120.898 119.914 -0.212 0.000 2.233 100 V HA -0.355 3.765 4.120 0.000 0.000 0.252 100 V C 2.321 178.422 176.094 0.011 0.000 1.063 100 V CA 2.185 64.386 62.300 -0.163 0.000 1.032 100 V CB -0.602 31.095 31.823 -0.210 0.000 0.645 100 V HN 0.306 nan 8.190 nan 0.000 0.446 101 I N -0.420 120.163 120.570 0.022 0.000 2.226 101 I HA -0.209 3.961 4.170 0.000 0.000 0.245 101 I C 2.427 178.596 176.117 0.086 0.000 1.100 101 I CA 1.607 62.945 61.300 0.063 0.000 1.374 101 I CB -1.198 36.828 38.000 0.044 0.000 1.057 101 I HN 0.492 nan 8.210 nan 0.000 0.413 102 E N 1.176 121.429 120.200 0.088 0.000 1.997 102 E HA -0.264 4.086 4.350 0.000 0.000 0.201 102 E C 2.179 178.918 176.600 0.231 0.000 1.011 102 E CA 1.928 58.456 56.400 0.215 0.000 0.847 102 E CB -0.392 29.444 29.700 0.226 0.000 0.787 102 E HN 0.504 nan 8.360 nan 0.000 0.472 103 I N 0.146 120.777 120.570 0.101 0.000 2.290 103 I HA -0.318 3.852 4.170 0.000 0.000 0.253 103 I C 2.035 178.220 176.117 0.114 0.000 1.112 103 I CA 2.008 63.342 61.300 0.057 0.000 1.377 103 I CB -0.252 37.754 38.000 0.010 0.000 1.060 103 I HN 0.089 nan 8.210 nan 0.000 0.428 104 A N 1.047 123.951 122.820 0.141 0.000 1.832 104 A HA -0.102 4.218 4.320 0.000 0.000 0.214 104 A C 2.522 180.177 177.584 0.119 0.000 1.200 104 A CA 2.637 54.761 52.037 0.144 0.000 0.610 104 A CB -1.535 17.555 19.000 0.150 0.000 0.842 104 A HN 0.692 nan 8.150 nan 0.000 0.444 105 V N 0.088 120.080 119.914 0.130 0.000 2.407 105 V HA -0.253 3.867 4.120 0.000 0.000 0.248 105 V C 2.243 178.427 176.094 0.151 0.000 1.055 105 V CA 2.890 65.259 62.300 0.115 0.000 1.049 105 V CB -0.902 30.976 31.823 0.092 0.000 0.662 105 V HN 0.644 nan 8.190 nan 0.000 0.455 106 K N 1.113 121.646 120.400 0.220 0.000 2.034 106 K HA -0.152 4.168 4.320 0.000 0.000 0.214 106 K C 2.156 178.786 176.600 0.050 0.000 1.051 106 K CA 2.342 58.702 56.287 0.122 0.000 0.931 106 K CB -1.220 31.225 32.500 -0.090 0.000 0.715 106 K HN 0.578 nan 8.250 nan 0.000 0.446 107 G N 0.438 109.270 108.800 0.053 0.000 2.516 107 G HA2 -0.216 3.744 3.960 0.000 0.000 0.221 107 G HA3 -0.216 3.744 3.960 0.000 0.000 0.221 107 G C 1.214 176.136 174.900 0.037 0.000 1.107 107 G CA 1.129 46.254 45.100 0.042 0.000 0.747 107 G HN 0.381 nan 8.290 nan 0.000 0.567 108 M N -0.565 119.062 119.600 0.045 0.000 2.337 108 M HA 0.373 4.853 4.480 0.000 0.000 0.256 108 M C 0.113 176.427 176.300 0.025 0.000 1.075 108 M CA 0.007 55.325 55.300 0.031 0.000 1.024 108 M CB 0.594 33.210 32.600 0.028 0.000 1.429 108 M HN -0.056 nan 8.290 nan 0.000 0.497 109 L N 2.000 123.245 121.223 0.038 0.000 2.399 109 L HA 0.432 4.772 4.340 0.000 0.000 0.265 109 L C -1.929 174.951 176.870 0.017 0.000 1.089 109 L CA -1.964 52.894 54.840 0.031 0.000 0.802 109 L CB 0.252 42.348 42.059 0.062 0.000 1.180 109 L HN -0.100 nan 8.230 nan 0.000 0.454 110 P HA 0.169 nan 4.420 nan 0.000 0.276 110 P C -0.549 176.751 177.300 0.001 0.000 1.252 110 P CA -0.631 62.473 63.100 0.006 0.000 0.802 110 P CB 0.824 32.529 31.700 0.007 0.000 1.035 111 K N 0.311 120.710 120.400 -0.001 0.000 2.211 111 K HA -0.271 4.049 4.320 0.000 0.000 0.101 111 K C 1.253 177.847 176.600 -0.011 0.000 1.073 111 K CA 2.187 58.471 56.287 -0.005 0.000 0.606 111 K CB -2.341 30.159 32.500 -0.000 0.000 0.470 111 K HN 0.603 nan 8.250 nan 0.000 1.032 112 G N -1.848 106.947 108.800 -0.008 0.000 2.665 112 G HA2 0.356 4.316 3.960 0.000 0.000 0.204 112 G HA3 0.356 4.316 3.960 0.000 0.000 0.204 112 G C -1.741 173.157 174.900 -0.003 0.000 1.883 112 G CA -0.017 45.077 45.100 -0.011 0.000 0.734 112 G HN 0.449 nan 8.290 nan 0.000 0.811 113 P HA -0.194 nan 4.420 nan 0.000 0.216 113 P C 2.096 179.403 177.300 0.010 0.000 1.151 113 P CA 1.268 64.372 63.100 0.006 0.000 0.953 113 P CB -0.064 31.642 31.700 0.010 0.000 0.789 114 L N -1.416 119.815 121.223 0.013 0.000 2.046 114 L HA -0.104 4.236 4.340 0.000 0.000 0.208 114 L C 2.416 179.292 176.870 0.010 0.000 1.077 114 L CA 2.137 56.985 54.840 0.012 0.000 0.747 114 L CB -1.333 40.736 42.059 0.017 0.000 0.896 114 L HN 0.077 nan 8.230 nan 0.000 0.432 115 G N -0.359 108.448 108.800 0.011 0.000 2.545 115 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 115 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 115 G C 1.534 176.457 174.900 0.038 0.000 1.218 115 G CA 0.967 46.077 45.100 0.018 0.000 0.787 115 G HN 0.291 nan 8.290 nan 0.000 0.571 116 R N 0.564 121.076 120.500 0.020 0.000 2.134 116 R HA -0.157 4.183 4.340 0.000 0.000 0.248 116 R C 3.026 179.375 176.300 0.083 0.000 1.143 116 R CA 1.716 57.833 56.100 0.029 0.000 0.957 116 R CB -0.590 29.705 30.300 -0.010 0.000 0.867 116 R HN 0.372 nan 8.270 nan 0.000 0.441 117 A N 0.723 123.569 122.820 0.044 0.000 1.917 117 A HA -0.255 4.065 4.320 0.000 0.000 0.219 117 A C 2.171 179.759 177.584 0.008 0.000 1.182 117 A CA 2.052 54.107 52.037 0.029 0.000 0.633 117 A CB -0.551 18.454 19.000 0.007 0.000 0.819 117 A HN 0.275 nan 8.150 nan 0.000 0.448 118 M N -2.315 117.287 119.600 0.004 0.000 2.132 118 M HA -0.036 4.444 4.480 0.000 0.000 0.263 118 M C 2.203 178.482 176.300 -0.035 0.000 1.065 118 M CA 1.660 56.929 55.300 -0.051 0.000 1.122 118 M CB -0.575 32.003 32.600 -0.036 0.000 1.365 118 M HN 0.480 nan 8.290 nan 0.000 0.411 119 F N 1.802 121.701 119.950 -0.085 0.000 2.202 119 F HA -0.197 4.330 4.527 0.000 0.000 0.301 119 F C 2.368 178.125 175.800 -0.071 0.000 1.082 119 F CA 1.627 59.585 58.000 -0.070 0.000 1.313 119 F CB -0.195 38.778 39.000 -0.045 0.000 1.024 119 F HN -0.022 nan 8.300 nan 0.000 0.495 120 R N 0.383 120.924 120.500 0.068 0.000 2.159 120 R HA -0.157 4.183 4.340 0.000 0.000 0.237 120 R C 1.642 177.871 176.300 -0.118 0.000 1.131 120 R CA 1.559 57.669 56.100 0.017 0.000 0.982 120 R CB -0.357 29.985 30.300 0.071 0.000 0.868 120 R HN 0.328 nan 8.270 nan 0.000 0.453 121 K N 0.551 120.803 120.400 -0.248 0.000 2.505 121 K HA 0.010 4.330 4.320 0.000 0.000 0.192 121 K C -0.090 176.332 176.600 -0.297 0.000 1.025 121 K CA 0.087 56.161 56.287 -0.355 0.000 1.086 121 K CB 0.164 32.165 32.500 -0.831 0.000 0.840 121 K HN -0.035 nan 8.250 nan 0.000 0.514 122 L N 1.778 122.788 121.223 -0.354 0.000 2.262 122 L HA 0.222 4.562 4.340 0.000 0.000 0.288 122 L C -1.176 175.551 176.870 -0.237 0.000 1.035 122 L CA -0.412 54.214 54.840 -0.356 0.000 0.820 122 L CB 0.566 42.277 42.059 -0.579 0.000 1.204 122 L HN -0.225 nan 8.230 nan 0.000 0.424 123 K N 4.014 124.385 120.400 -0.048 0.000 2.367 123 K HA 0.369 4.689 4.320 0.000 0.000 0.263 123 K C 0.668 177.360 176.600 0.154 0.000 1.000 123 K CA -0.271 56.070 56.287 0.091 0.000 0.891 123 K CB 1.583 34.298 32.500 0.359 0.000 1.117 123 K HN 0.464 nan 8.250 nan 0.000 0.443 124 V N 0.465 120.397 119.914 0.030 0.000 2.326 124 V HA 0.261 4.381 4.120 0.000 0.000 0.237 124 V C -0.060 176.189 176.094 0.258 0.000 1.044 124 V CA 0.198 62.551 62.300 0.088 0.000 1.035 124 V CB -1.084 30.739 31.823 -0.001 0.000 0.675 124 V HN 0.755 nan 8.190 nan 0.000 0.470 125 Y N -0.620 119.699 120.300 0.032 0.000 2.526 125 Y HA 0.001 4.551 4.550 0.000 0.000 0.022 125 Y C 0.882 176.795 175.900 0.022 0.000 1.721 125 Y CA 0.226 58.346 58.100 0.033 0.000 1.405 125 Y CB -1.364 37.128 38.460 0.053 0.000 2.052 125 Y HN 0.485 nan 8.280 nan 0.000 0.257 126 A N 2.131 125.049 122.820 0.165 0.000 2.252 126 A HA 0.516 4.836 4.320 0.000 0.000 0.213 126 A C 1.351 178.995 177.584 0.100 0.000 1.188 126 A CA 0.765 52.860 52.037 0.098 0.000 0.863 126 A CB -0.217 18.811 19.000 0.047 0.000 0.893 126 A HN 1.156 nan 8.150 nan 0.000 0.495 127 G N -0.478 108.403 108.800 0.136 0.000 2.509 127 G HA2 0.258 4.218 3.960 0.000 0.000 0.269 127 G HA3 0.258 4.218 3.960 0.000 0.000 0.269 127 G C 0.334 175.271 174.900 0.063 0.000 1.416 127 G CA 0.043 45.197 45.100 0.090 0.000 1.052 127 G HN 0.286 nan 8.290 nan 0.000 0.542 128 N N -0.454 118.263 118.700 0.027 0.000 2.299 128 N HA 0.150 4.890 4.740 0.000 0.000 0.246 128 N C -0.847 174.653 175.510 -0.017 0.000 1.254 128 N CA -0.048 53.010 53.050 0.013 0.000 0.879 128 N CB 0.493 38.989 38.487 0.015 0.000 1.214 128 N HN 0.544 nan 8.380 nan 0.000 0.510 129 E N -0.169 119.993 120.200 -0.064 0.000 2.454 129 E HA 0.393 4.743 4.350 0.000 0.000 0.279 129 E C -0.972 175.442 176.600 -0.310 0.000 1.029 129 E CA -0.803 55.510 56.400 -0.146 0.000 0.831 129 E CB 0.932 30.522 29.700 -0.182 0.000 1.405 129 E HN 0.242 nan 8.360 nan 0.000 0.463 130 H N -0.747 118.048 119.070 -0.459 0.000 3.037 130 H HA 0.402 4.958 4.556 0.000 0.000 0.355 130 H C -0.926 174.165 175.328 -0.395 0.000 1.263 130 H CA -0.989 54.612 56.048 -0.745 0.000 1.129 130 H CB 0.850 29.982 29.762 -1.050 0.000 1.861 130 H HN 0.512 nan 8.280 nan 0.000 0.546 131 N N 0.569 119.058 118.700 -0.352 0.000 2.389 131 N HA -0.015 4.726 4.740 0.000 0.000 0.237 131 N C -0.293 175.109 175.510 -0.179 0.000 1.148 131 N CA -0.180 52.708 53.050 -0.269 0.000 0.854 131 N CB -0.430 37.969 38.487 -0.146 0.000 1.115 131 N HN 0.516 nan 8.380 nan 0.000 0.492 132 H N -0.434 118.698 119.070 0.104 0.000 2.486 132 H HA 0.427 4.983 4.556 0.000 0.000 0.284 132 H C 1.425 176.718 175.328 -0.057 0.000 1.103 132 H CA -0.285 55.787 56.048 0.041 0.000 1.089 132 H CB 0.366 30.181 29.762 0.087 0.000 1.603 132 H HN 0.328 nan 8.280 nan 0.000 0.557 133 A N 1.354 124.162 122.820 -0.020 0.000 1.903 133 A HA -0.257 4.063 4.320 0.000 0.000 0.219 133 A C 2.639 180.170 177.584 -0.087 0.000 1.191 133 A CA 2.132 54.134 52.037 -0.059 0.000 0.638 133 A CB -0.824 18.108 19.000 -0.113 0.000 0.823 133 A HN 0.449 nan 8.150 nan 0.000 0.451 134 A N -1.002 121.750 122.820 -0.112 0.000 1.927 134 A HA -0.289 4.031 4.320 0.000 0.000 0.220 134 A C 1.959 179.401 177.584 -0.237 0.000 1.185 134 A CA 2.093 54.041 52.037 -0.148 0.000 0.639 134 A CB -0.605 18.313 19.000 -0.138 0.000 0.820 134 A HN 0.568 nan 8.150 nan 0.000 0.451 135 Q N -0.671 118.893 119.800 -0.393 0.000 2.297 135 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 135 Q C 0.151 175.915 176.000 -0.392 0.000 0.981 135 Q CA 1.139 56.529 55.803 -0.688 0.000 0.876 135 Q CB -0.609 27.196 28.738 -1.555 0.000 0.921 135 Q HN 0.848 nan 8.270 nan 0.000 0.446 136 Q N 0.150 119.827 119.800 -0.205 0.000 2.470 136 Q HA -0.128 4.212 4.340 0.000 0.000 0.294 136 Q C -2.001 173.975 176.000 -0.041 0.000 1.356 136 Q CA 0.269 56.016 55.803 -0.093 0.000 0.805 136 Q CB -1.826 26.859 28.738 -0.089 0.000 1.157 136 Q HN 0.392 nan 8.270 nan 0.000 0.431 137 P HA -0.083 nan 4.420 nan 0.000 0.268 137 P C -0.189 177.141 177.300 0.050 0.000 1.205 137 P CA 0.485 63.647 63.100 0.104 0.000 0.771 137 P CB 0.666 32.475 31.700 0.182 0.000 0.858 138 Q N 1.201 120.997 119.800 -0.006 0.000 2.240 138 Q HA 0.595 4.935 4.340 0.000 0.000 0.260 138 Q C -0.890 175.198 176.000 0.147 0.000 1.018 138 Q CA -1.189 54.639 55.803 0.041 0.000 0.898 138 Q CB 1.501 30.241 28.738 0.003 0.000 1.301 138 Q HN 0.258 nan 8.270 nan 0.000 0.469 139 V N 2.700 122.700 119.914 0.144 0.000 2.567 139 V HA 0.613 4.733 4.120 0.000 0.000 0.289 139 V C -0.860 175.343 176.094 0.182 0.000 1.049 139 V CA -0.449 61.944 62.300 0.154 0.000 0.969 139 V CB 1.050 32.932 31.823 0.099 0.000 0.995 139 V HN 0.769 nan 8.190 nan 0.000 0.471 140 L N 4.497 125.813 121.223 0.155 0.000 2.357 140 L HA 0.877 5.217 4.340 0.000 0.000 0.244 140 L C -0.638 176.258 176.870 0.044 0.000 1.115 140 L CA -0.416 54.478 54.840 0.089 0.000 0.919 140 L CB 0.777 42.859 42.059 0.037 0.000 1.532 140 L HN 0.555 nan 8.230 nan 0.000 0.416 141 D N -0.897 119.513 120.400 0.017 0.000 2.947 141 D HA 0.647 5.287 4.640 0.000 0.000 0.211 141 D C 0.289 176.586 176.300 -0.005 0.000 1.326 141 D CA 0.026 54.033 54.000 0.012 0.000 1.095 141 D CB 1.006 41.816 40.800 0.017 0.000 1.206 141 D HN 0.694 nan 8.370 nan 0.000 0.619 142 I N 0.000 120.569 120.570 -0.001 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 142 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494