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 2j28_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 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 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 K N -0.949 119.390 120.400 -0.102 0.000 2.041 2 K HA 0.924 5.244 4.320 -0.000 0.000 0.277 2 K C -0.860 175.607 176.600 -0.222 0.000 0.965 2 K CA -0.890 55.322 56.287 -0.125 0.000 1.138 2 K CB 1.136 33.583 32.500 -0.089 0.000 3.194 2 K HN 0.736 nan 8.250 nan 0.000 1.085 3 T N 0.780 115.184 114.554 -0.250 0.000 3.225 3 T HA 0.264 4.614 4.350 -0.000 0.000 0.356 3 T C -0.087 174.427 174.700 -0.310 0.000 1.460 3 T CA -0.706 61.085 62.100 -0.515 0.000 1.126 3 T CB 0.255 68.608 68.868 -0.859 0.000 1.321 3 T HN 0.436 nan 8.240 nan 0.000 0.478 4 F N 2.064 122.008 119.950 -0.010 0.000 2.384 4 F HA 0.233 4.760 4.527 -0.000 0.000 0.314 4 F C 1.136 176.932 175.800 -0.008 0.000 1.495 4 F CA 1.279 59.272 58.000 -0.011 0.000 1.258 4 F CB -1.494 37.498 39.000 -0.013 0.000 0.860 4 F HN 0.702 nan 8.300 nan 0.000 0.623 5 T N -1.391 113.456 114.554 0.490 0.000 3.128 5 T HA 0.605 4.954 4.350 -0.000 0.000 0.363 5 T C -1.848 172.621 174.700 -0.386 0.000 1.610 5 T CA -0.371 61.798 62.100 0.114 0.000 1.126 5 T CB 0.549 69.442 68.868 0.042 0.000 1.416 5 T HN 1.180 nan 8.240 nan 0.000 0.480 6 A N 4.229 126.778 122.820 -0.452 0.000 2.256 6 A HA 0.744 5.064 4.320 -0.000 0.000 0.317 6 A C 0.429 177.821 177.584 -0.320 0.000 1.318 6 A CA -0.594 51.056 52.037 -0.646 0.000 0.894 6 A CB 0.332 18.973 19.000 -0.598 0.000 1.165 6 A HN 0.809 nan 8.150 nan 0.000 0.525 7 K N 3.572 123.804 120.400 -0.280 0.000 3.257 7 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 7 K C -2.364 174.123 176.600 -0.188 0.000 1.089 7 K CA -0.715 55.443 56.287 -0.216 0.000 0.959 7 K CB 0.446 32.833 32.500 -0.189 0.000 0.719 7 K HN 0.426 nan 8.250 nan 0.000 0.446 8 P HA -0.290 nan 4.420 nan 0.000 0.217 8 P C 0.872 178.107 177.300 -0.108 0.000 0.848 8 P CA 1.666 64.692 63.100 -0.122 0.000 1.049 8 P CB 0.234 31.867 31.700 -0.111 0.000 0.690 9 E N -0.903 119.230 120.200 -0.111 0.000 2.536 9 E HA 0.063 4.413 4.350 -0.000 0.000 0.220 9 E C 0.410 176.929 176.600 -0.134 0.000 0.876 9 E CA 0.912 57.246 56.400 -0.110 0.000 1.190 9 E CB 0.663 30.324 29.700 -0.065 0.000 1.191 9 E HN 0.493 nan 8.360 nan 0.000 0.557 10 T N -2.213 112.263 114.554 -0.130 0.000 0.541 10 T HA -0.279 4.071 4.350 -0.000 0.000 0.774 10 T C 0.412 175.078 174.700 -0.056 0.000 0.992 10 T CA 1.125 63.159 62.100 -0.110 0.000 4.077 10 T CB -1.144 67.621 68.868 -0.171 0.000 2.303 10 T HN 0.549 nan 8.240 nan 0.000 0.398 11 V N -0.297 119.602 119.914 -0.026 0.000 5.701 11 V HA 0.169 4.289 4.120 -0.000 0.000 0.875 11 V C -0.100 176.004 176.094 0.017 0.000 2.525 11 V CA 0.480 62.780 62.300 0.000 0.000 4.165 11 V CB -0.099 31.723 31.823 -0.001 0.000 0.793 11 V HN 1.002 nan 8.190 nan 0.000 0.590 12 K N 2.440 122.858 120.400 0.029 0.000 2.408 12 K HA 0.236 4.556 4.320 -0.000 0.000 0.231 12 K C 0.492 177.099 176.600 0.012 0.000 1.261 12 K CA 0.076 56.381 56.287 0.029 0.000 1.193 12 K CB -0.695 31.836 32.500 0.052 0.000 1.431 12 K HN 0.502 nan 8.250 nan 0.000 0.243 13 R N 1.115 121.611 120.500 -0.007 0.000 2.734 13 R HA 0.062 4.402 4.340 -0.000 0.000 0.266 13 R C 0.114 176.246 176.300 -0.280 0.000 1.044 13 R CA 0.618 56.719 56.100 0.002 0.000 1.128 13 R CB 0.492 30.695 30.300 -0.162 0.000 1.010 13 R HN 0.399 nan 8.270 nan 0.000 0.461 14 D N -0.393 119.832 120.400 -0.291 0.000 2.798 14 D HA 0.252 4.892 4.640 -0.000 0.000 0.308 14 D C -0.216 175.633 176.300 -0.753 0.000 1.187 14 D CA -0.364 53.300 54.000 -0.560 0.000 1.033 14 D CB 0.758 41.645 40.800 0.145 0.000 1.445 14 D HN 0.606 nan 8.370 nan 0.000 0.550 15 W N -1.613 119.751 121.300 0.106 0.000 1.526 15 W HA 0.258 4.918 4.660 -0.000 0.000 0.218 15 W C -0.378 176.146 176.519 0.007 0.000 0.797 15 W CA -0.642 56.707 57.345 0.006 0.000 0.997 15 W CB -0.871 28.535 29.460 -0.090 0.000 0.926 15 W HN 0.122 nan 8.180 nan 0.000 0.483 16 Y N 1.971 122.398 120.300 0.212 0.000 2.861 16 Y HA 0.007 4.557 4.550 -0.000 0.000 0.375 16 Y C 0.949 176.930 175.900 0.135 0.000 1.293 16 Y CA 0.440 58.629 58.100 0.149 0.000 1.651 16 Y CB 0.076 38.587 38.460 0.083 0.000 1.156 16 Y HN -0.246 nan 8.280 nan 0.000 0.533 17 V N 5.898 125.941 119.914 0.214 0.000 2.174 17 V HA 0.048 4.168 4.120 -0.000 0.000 0.259 17 V C -0.042 176.153 176.094 0.168 0.000 1.261 17 V CA -0.693 61.727 62.300 0.200 0.000 1.137 17 V CB -0.172 31.783 31.823 0.220 0.000 1.290 17 V HN 0.484 nan 8.190 nan 0.000 0.486 18 V N 4.473 124.486 119.914 0.165 0.000 2.393 18 V HA 0.014 4.134 4.120 -0.000 0.000 0.257 18 V C 1.397 177.549 176.094 0.097 0.000 1.040 18 V CA 0.117 62.489 62.300 0.121 0.000 1.097 18 V CB -0.207 31.674 31.823 0.097 0.000 1.101 18 V HN 0.762 nan 8.190 nan 0.000 0.479 19 D N 5.333 125.780 120.400 0.079 0.000 2.087 19 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 19 D C 1.710 178.041 176.300 0.051 0.000 0.993 19 D CA 1.467 55.502 54.000 0.057 0.000 0.828 19 D CB -0.085 40.735 40.800 0.033 0.000 0.968 19 D HN 0.834 nan 8.370 nan 0.000 0.448 20 A N 0.513 123.360 122.820 0.044 0.000 2.748 20 A HA -0.214 4.106 4.320 -0.000 0.000 0.297 20 A C 1.404 179.008 177.584 0.033 0.000 1.508 20 A CA 1.487 53.547 52.037 0.038 0.000 0.799 20 A CB -2.521 16.504 19.000 0.043 0.000 1.011 20 A HN 0.444 nan 8.150 nan 0.000 0.500 21 T N -3.474 111.096 114.554 0.027 0.000 3.308 21 T HA 0.443 4.793 4.350 -0.000 0.000 0.255 21 T C 1.118 175.828 174.700 0.016 0.000 1.162 21 T CA 1.274 63.386 62.100 0.019 0.000 1.031 21 T CB -0.001 68.873 68.868 0.010 0.000 0.973 21 T HN 1.777 nan 8.240 nan 0.000 0.544 22 G N 0.551 109.362 108.800 0.018 0.000 3.265 22 G HA2 0.344 4.304 3.960 -0.000 0.000 0.171 22 G HA3 0.344 4.304 3.960 -0.000 0.000 0.171 22 G C 0.221 175.132 174.900 0.018 0.000 1.110 22 G CA -0.777 44.333 45.100 0.015 0.000 0.855 22 G HN 0.069 nan 8.290 nan 0.000 0.658 23 K N 0.852 121.261 120.400 0.015 0.000 2.574 23 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 23 K C 0.588 177.199 176.600 0.018 0.000 1.035 23 K CA 0.840 57.136 56.287 0.016 0.000 0.982 23 K CB -0.266 32.241 32.500 0.012 0.000 0.795 23 K HN 0.454 nan 8.250 nan 0.000 0.491 24 T N 1.309 115.875 114.554 0.020 0.000 2.992 24 T HA 0.277 4.627 4.350 -0.000 0.000 0.299 24 T C 0.271 174.987 174.700 0.026 0.000 1.027 24 T CA -0.611 61.501 62.100 0.021 0.000 1.001 24 T CB -0.156 68.724 68.868 0.021 0.000 1.005 24 T HN -0.069 nan 8.240 nan 0.000 0.599 25 L N 0.079 121.318 121.223 0.026 0.000 2.183 25 L HA 0.966 5.306 4.340 -0.000 0.000 0.253 25 L C 1.174 178.062 176.870 0.030 0.000 1.048 25 L CA -0.677 54.182 54.840 0.033 0.000 0.890 25 L CB 0.096 42.177 42.059 0.038 0.000 1.476 25 L HN 0.730 nan 8.230 nan 0.000 0.455 26 G N 1.276 110.097 108.800 0.035 0.000 2.686 26 G HA2 -0.406 3.553 3.960 -0.000 0.000 0.329 26 G HA3 -0.406 3.553 3.960 -0.000 0.000 0.329 26 G C 1.212 176.125 174.900 0.023 0.000 1.187 26 G CA 1.358 46.475 45.100 0.028 0.000 0.965 26 G HN 1.054 nan 8.290 nan 0.000 0.549 27 R N 0.944 121.453 120.500 0.016 0.000 2.153 27 R HA -0.123 4.217 4.340 -0.000 0.000 0.252 27 R C 2.550 178.857 176.300 0.012 0.000 1.158 27 R CA 1.953 58.059 56.100 0.011 0.000 0.975 27 R CB -1.055 29.250 30.300 0.008 0.000 0.871 27 R HN 0.723 nan 8.270 nan 0.000 0.450 28 L N 1.417 122.650 121.223 0.016 0.000 2.129 28 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 28 L C 2.311 179.192 176.870 0.017 0.000 1.087 28 L CA 2.240 57.090 54.840 0.017 0.000 0.757 28 L CB -0.991 41.081 42.059 0.023 0.000 0.896 28 L HN 0.309 nan 8.230 nan 0.000 0.434 29 A N 0.072 122.907 122.820 0.024 0.000 1.908 29 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 29 A C 2.354 179.947 177.584 0.015 0.000 1.181 29 A CA 2.675 54.729 52.037 0.028 0.000 0.627 29 A CB -1.177 17.848 19.000 0.042 0.000 0.818 29 A HN 0.674 nan 8.150 nan 0.000 0.445 30 T N -1.867 112.693 114.554 0.009 0.000 2.685 30 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 30 T C 1.626 176.317 174.700 -0.015 0.000 1.034 30 T CA 1.946 64.045 62.100 -0.001 0.000 1.149 30 T CB -0.428 68.438 68.868 -0.003 0.000 0.860 30 T HN 0.530 nan 8.240 nan 0.000 0.449 31 E N 0.916 121.106 120.200 -0.017 0.000 2.072 31 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 31 E C 2.159 178.731 176.600 -0.046 0.000 0.985 31 E CA 0.888 57.268 56.400 -0.033 0.000 0.801 31 E CB -0.406 29.278 29.700 -0.026 0.000 0.750 31 E HN 0.550 nan 8.360 nan 0.000 0.452 32 L N -0.264 120.942 121.223 -0.028 0.000 2.141 32 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 32 L C 2.307 179.147 176.870 -0.050 0.000 1.094 32 L CA 0.952 55.771 54.840 -0.036 0.000 0.763 32 L CB -0.341 41.711 42.059 -0.012 0.000 0.908 32 L HN 0.166 nan 8.230 nan 0.000 0.437 33 A N -0.133 122.668 122.820 -0.032 0.000 1.855 33 A HA -0.109 4.211 4.320 -0.000 0.000 0.213 33 A C 2.424 179.968 177.584 -0.066 0.000 1.195 33 A CA 0.885 52.904 52.037 -0.031 0.000 0.610 33 A CB -0.363 18.635 19.000 -0.003 0.000 0.837 33 A HN 0.208 nan 8.150 nan 0.000 0.444 34 R N -1.154 119.307 120.500 -0.066 0.000 2.096 34 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 34 R C 2.137 178.354 176.300 -0.139 0.000 1.127 34 R CA 1.377 57.424 56.100 -0.088 0.000 0.968 34 R CB -0.163 30.098 30.300 -0.064 0.000 0.861 34 R HN 0.246 nan 8.270 nan 0.000 0.440 35 R N 0.300 120.714 120.500 -0.143 0.000 2.307 35 R HA 0.000 4.340 4.340 -0.000 0.000 0.199 35 R C 1.408 177.567 176.300 -0.236 0.000 1.000 35 R CA 0.525 56.506 56.100 -0.198 0.000 1.023 35 R CB -0.139 30.041 30.300 -0.200 0.000 0.908 35 R HN 0.074 nan 8.270 nan 0.000 0.473 36 L N -0.519 120.581 121.223 -0.205 0.000 2.202 36 L HA 0.137 4.476 4.340 -0.000 0.000 0.205 36 L C 1.820 178.505 176.870 -0.309 0.000 1.083 36 L CA 1.349 56.056 54.840 -0.223 0.000 0.790 36 L CB -0.223 41.751 42.059 -0.142 0.000 0.942 36 L HN -0.001 nan 8.230 nan 0.000 0.452 37 R N -0.188 120.134 120.500 -0.297 0.000 2.210 37 R HA 0.297 4.637 4.340 -0.000 0.000 0.203 37 R C 0.307 176.172 176.300 -0.724 0.000 1.010 37 R CA 0.786 56.661 56.100 -0.374 0.000 1.008 37 R CB -0.185 30.010 30.300 -0.174 0.000 0.923 37 R HN 0.325 nan 8.270 nan 0.000 0.469 38 G N 2.138 110.602 108.800 -0.559 0.000 2.721 38 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.462 38 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.462 38 G C 0.219 174.977 174.900 -0.238 0.000 1.062 38 G CA 0.209 44.993 45.100 -0.527 0.000 1.233 38 G HN 0.280 nan 8.290 nan 0.000 0.545 39 K N 0.735 121.045 120.400 -0.149 0.000 2.078 39 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 39 K C 1.860 178.465 176.600 0.009 0.000 1.043 39 K CA 0.849 57.099 56.287 -0.062 0.000 0.960 39 K CB -0.141 32.327 32.500 -0.053 0.000 0.761 39 K HN 0.661 nan 8.250 nan 0.000 0.448 40 H N 0.762 119.782 119.070 -0.083 0.000 2.387 40 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 40 H C -0.314 174.998 175.328 -0.027 0.000 1.090 40 H CA 1.365 57.384 56.048 -0.049 0.000 1.332 40 H CB 0.303 30.034 29.762 -0.052 0.000 1.386 40 H HN 0.064 nan 8.280 nan 0.000 0.516 41 K N -0.599 119.729 120.400 -0.119 0.000 6.098 41 K HA -0.169 4.151 4.320 -0.000 0.000 0.538 41 K C 0.365 176.832 176.600 -0.222 0.000 1.338 41 K CA 0.410 56.625 56.287 -0.119 0.000 1.473 41 K CB -1.010 31.461 32.500 -0.049 0.000 1.815 41 K HN 0.500 nan 8.250 nan 0.000 0.359 42 A N 3.640 126.373 122.820 -0.145 0.000 2.167 42 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 42 A C 1.201 178.747 177.584 -0.063 0.000 1.151 42 A CA 1.696 53.657 52.037 -0.127 0.000 0.735 42 A CB -0.282 18.701 19.000 -0.029 0.000 0.802 42 A HN 0.888 nan 8.150 nan 0.000 0.467 43 E N -4.802 115.383 120.200 -0.025 0.000 1.669 43 E HA -0.001 4.349 4.350 -0.000 0.000 0.205 43 E C 0.254 176.847 176.600 -0.011 0.000 0.997 43 E CA -0.635 55.749 56.400 -0.028 0.000 1.175 43 E CB -0.537 29.139 29.700 -0.041 0.000 4.216 43 E HN 0.207 nan 8.360 nan 0.000 0.831 44 Y N 2.498 122.745 120.300 -0.089 0.000 2.221 44 Y HA 0.098 4.647 4.550 -0.000 0.000 0.361 44 Y C 0.106 175.965 175.900 -0.068 0.000 1.237 44 Y CA 1.907 59.955 58.100 -0.087 0.000 1.560 44 Y CB 0.544 38.949 38.460 -0.092 0.000 1.334 44 Y HN 0.068 nan 8.280 nan 0.000 0.743 45 T N 2.434 117.100 114.554 0.186 0.000 3.709 45 T HA 0.145 4.495 4.350 -0.000 0.000 0.378 45 T C -2.278 172.555 174.700 0.221 0.000 1.352 45 T CA -0.764 61.422 62.100 0.143 0.000 1.144 45 T CB 1.534 70.424 68.868 0.037 0.000 1.289 45 T HN 0.303 nan 8.240 nan 0.000 0.476 46 P HA -0.233 nan 4.420 nan 0.000 0.220 46 P C 0.945 178.324 177.300 0.133 0.000 1.149 46 P CA 1.504 64.701 63.100 0.162 0.000 0.829 46 P CB 0.022 31.783 31.700 0.102 0.000 0.772 47 H N -2.412 116.693 119.070 0.058 0.000 2.595 47 H HA 0.182 4.738 4.556 -0.000 0.000 0.265 47 H C 0.287 175.593 175.328 -0.036 0.000 0.953 47 H CA 0.047 56.100 56.048 0.009 0.000 1.197 47 H CB -0.327 29.426 29.762 -0.016 0.000 1.438 47 H HN -0.182 nan 8.280 nan 0.000 0.531 48 V N 2.972 122.279 119.914 -1.013 0.000 2.904 48 V HA 0.105 4.225 4.120 -0.000 0.000 0.305 48 V C 0.506 176.339 176.094 -0.435 0.000 1.067 48 V CA -0.572 61.176 62.300 -0.921 0.000 1.044 48 V CB 1.390 32.706 31.823 -0.844 0.000 1.050 48 V HN 0.503 nan 8.190 nan 0.000 0.475 49 D N 0.628 120.856 120.400 -0.286 0.000 2.314 49 D HA 0.165 4.805 4.640 -0.000 0.000 0.252 49 D C -0.279 176.031 176.300 0.017 0.000 1.295 49 D CA 0.065 54.011 54.000 -0.090 0.000 0.995 49 D CB 0.138 40.891 40.800 -0.078 0.000 1.125 49 D HN 0.689 nan 8.370 nan 0.000 0.537 50 T N -1.683 112.880 114.554 0.015 0.000 1.707 50 T HA 0.079 4.429 4.350 -0.000 0.000 0.639 50 T C 0.642 175.307 174.700 -0.058 0.000 0.934 50 T CA 0.170 62.263 62.100 -0.011 0.000 3.388 50 T CB -1.344 67.589 68.868 0.108 0.000 1.984 50 T HN 0.776 nan 8.240 nan 0.000 0.452 51 G N 1.425 110.061 108.800 -0.274 0.000 2.985 51 G HA2 0.385 4.345 3.960 -0.000 0.000 0.209 51 G HA3 0.385 4.345 3.960 -0.000 0.000 0.209 51 G C 0.051 174.726 174.900 -0.375 0.000 1.165 51 G CA 0.214 45.137 45.100 -0.296 0.000 0.776 51 G HN 1.016 nan 8.290 nan 0.000 0.541 52 D N -0.898 119.230 120.400 -0.452 0.000 3.133 52 D HA -0.171 4.469 4.640 -0.000 0.000 0.239 52 D C -0.382 175.764 176.300 -0.258 0.000 1.136 52 D CA 0.255 54.060 54.000 -0.326 0.000 0.898 52 D CB -2.169 38.475 40.800 -0.260 0.000 0.959 52 D HN 0.525 nan 8.370 nan 0.000 0.415 53 Y N -0.407 119.847 120.300 -0.076 0.000 3.121 53 Y HA -0.086 4.464 4.550 -0.000 0.000 0.357 53 Y C 1.579 177.488 175.900 0.015 0.000 1.250 53 Y CA 0.488 58.559 58.100 -0.048 0.000 1.594 53 Y CB 0.045 38.463 38.460 -0.071 0.000 1.145 53 Y HN 0.262 nan 8.280 nan 0.000 0.604 54 I N 4.076 124.730 120.570 0.140 0.000 2.969 54 I HA 0.480 4.650 4.170 -0.000 0.000 0.307 54 I C -0.722 175.472 176.117 0.129 0.000 1.149 54 I CA -1.016 60.364 61.300 0.133 0.000 1.008 54 I CB 2.494 40.520 38.000 0.043 0.000 1.232 54 I HN 0.410 nan 8.210 nan 0.000 0.435 55 I N 4.635 125.296 120.570 0.151 0.000 2.517 55 I HA 0.238 4.407 4.170 -0.000 0.000 0.280 55 I C -0.786 175.432 176.117 0.170 0.000 1.061 55 I CA -0.621 60.780 61.300 0.168 0.000 1.091 55 I CB 1.842 39.938 38.000 0.161 0.000 1.205 55 I HN 0.097 nan 8.210 nan 0.000 0.459 56 V N 6.723 126.726 119.914 0.149 0.000 2.389 56 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 56 V C 0.327 176.517 176.094 0.160 0.000 1.049 56 V CA -0.256 62.118 62.300 0.125 0.000 0.932 56 V CB 1.037 32.910 31.823 0.084 0.000 1.011 56 V HN 0.406 nan 8.190 nan 0.000 0.475 57 L N 5.718 127.017 121.223 0.125 0.000 2.456 57 L HA 0.455 4.795 4.340 -0.000 0.000 0.257 57 L C 1.083 178.000 176.870 0.079 0.000 1.162 57 L CA 0.900 55.800 54.840 0.100 0.000 0.808 57 L CB 0.535 42.613 42.059 0.032 0.000 1.136 57 L HN 0.794 nan 8.230 nan 0.000 0.466 58 N N 1.548 120.286 118.700 0.064 0.000 3.600 58 N HA -0.415 4.325 4.740 -0.000 0.000 0.201 58 N C 1.068 176.610 175.510 0.054 0.000 0.245 58 N CA 3.532 56.605 53.050 0.039 0.000 2.387 58 N CB -1.466 37.033 38.487 0.021 0.000 1.323 58 N HN 1.076 nan 8.380 nan 0.000 0.383 59 A N -0.958 121.893 122.820 0.052 0.000 2.617 59 A HA -0.353 3.967 4.320 -0.000 0.000 0.236 59 A C 1.040 178.645 177.584 0.035 0.000 0.514 59 A CA 2.770 54.837 52.037 0.050 0.000 1.126 59 A CB -2.643 16.395 19.000 0.064 0.000 1.393 59 A HN 0.990 nan 8.150 nan 0.000 0.693 60 D N -0.848 119.568 120.400 0.027 0.000 2.400 60 D HA 0.048 4.688 4.640 -0.000 0.000 0.242 60 D C 0.439 176.746 176.300 0.013 0.000 1.077 60 D CA 1.172 55.181 54.000 0.014 0.000 0.943 60 D CB -0.014 40.789 40.800 0.004 0.000 0.882 60 D HN 0.430 nan 8.370 nan 0.000 0.529 61 K N 0.744 121.156 120.400 0.019 0.000 2.565 61 K HA 0.352 4.672 4.320 -0.000 0.000 0.249 61 K C -1.310 175.304 176.600 0.023 0.000 0.958 61 K CA -0.885 55.413 56.287 0.018 0.000 0.806 61 K CB 2.392 34.899 32.500 0.012 0.000 1.194 61 K HN 0.040 nan 8.250 nan 0.000 0.434 62 V N -0.065 119.864 119.914 0.025 0.000 2.882 62 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 62 V C 0.612 176.721 176.094 0.026 0.000 1.273 62 V CA -0.702 61.614 62.300 0.028 0.000 0.949 62 V CB 1.267 33.112 31.823 0.037 0.000 1.071 62 V HN 0.579 nan 8.190 nan 0.000 0.432 63 A N 3.010 125.843 122.820 0.022 0.000 2.121 63 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 63 A C 1.195 178.793 177.584 0.022 0.000 1.154 63 A CA 1.410 53.458 52.037 0.019 0.000 0.679 63 A CB -0.536 18.472 19.000 0.015 0.000 0.795 63 A HN 2.124 nan 8.150 nan 0.000 0.458 64 V N -2.161 117.770 119.914 0.028 0.000 1.682 64 V HA -0.314 3.806 4.120 -0.000 0.000 0.237 64 V C 1.373 177.480 176.094 0.022 0.000 0.757 64 V CA 1.213 63.532 62.300 0.032 0.000 2.960 64 V CB -2.177 29.669 31.823 0.039 0.000 1.020 64 V HN 1.087 nan 8.190 nan 0.000 0.217 65 T N -0.797 113.768 114.554 0.018 0.000 4.842 65 T HA 0.360 4.710 4.350 -0.000 0.000 0.411 65 T C 1.317 176.021 174.700 0.007 0.000 1.089 65 T CA 0.976 63.082 62.100 0.010 0.000 0.931 65 T CB -0.205 68.665 68.868 0.004 0.000 1.582 65 T HN 2.044 nan 8.240 nan 0.000 0.470 66 G N -0.397 108.405 108.800 0.003 0.000 2.683 66 G HA2 0.121 4.080 3.960 -0.000 0.000 0.213 66 G HA3 0.121 4.080 3.960 -0.000 0.000 0.213 66 G C 1.012 175.912 174.900 -0.000 0.000 1.142 66 G CA 0.167 45.267 45.100 0.001 0.000 0.793 66 G HN 0.677 nan 8.290 nan 0.000 0.534 67 N N -1.338 117.362 118.700 -0.000 0.000 1.903 67 N HA 0.045 4.785 4.740 -0.000 0.000 0.220 67 N C 0.853 176.363 175.510 -0.000 0.000 1.427 67 N CA -0.224 52.824 53.050 -0.003 0.000 0.697 67 N CB 0.275 38.757 38.487 -0.009 0.000 1.097 67 N HN -0.163 nan 8.380 nan 0.000 0.564 68 K N 0.624 121.027 120.400 0.006 0.000 2.630 68 K HA 0.214 4.534 4.320 -0.000 0.000 0.204 68 K C 1.359 177.980 176.600 0.036 0.000 1.024 68 K CA 0.016 56.310 56.287 0.012 0.000 1.157 68 K CB 0.136 32.638 32.500 0.004 0.000 0.899 68 K HN 0.204 nan 8.250 nan 0.000 0.501 69 R N -0.492 120.025 120.500 0.028 0.000 2.140 69 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 69 R C 0.812 177.135 176.300 0.038 0.000 1.059 69 R CA 1.043 57.166 56.100 0.039 0.000 1.000 69 R CB 0.542 30.856 30.300 0.024 0.000 0.910 69 R HN 0.035 nan 8.270 nan 0.000 0.455 70 T N -0.503 114.056 114.554 0.008 0.000 2.969 70 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 70 T C 0.245 174.907 174.700 -0.062 0.000 1.021 70 T CA 0.216 62.296 62.100 -0.033 0.000 1.003 70 T CB 0.428 69.260 68.868 -0.061 0.000 1.040 70 T HN 0.068 nan 8.240 nan 0.000 0.492 71 D N 1.553 121.943 120.400 -0.017 0.000 2.398 71 D HA 0.119 4.758 4.640 -0.000 0.000 0.210 71 D C 0.497 176.823 176.300 0.044 0.000 1.094 71 D CA 0.215 54.208 54.000 -0.011 0.000 0.839 71 D CB 0.344 41.129 40.800 -0.023 0.000 0.963 71 D HN 0.481 nan 8.370 nan 0.000 0.506 72 K N 0.330 120.771 120.400 0.067 0.000 2.274 72 K HA 0.521 4.841 4.320 -0.000 0.000 0.262 72 K C -0.405 176.204 176.600 0.016 0.000 0.961 72 K CA -0.751 55.540 56.287 0.006 0.000 0.833 72 K CB 2.517 34.981 32.500 -0.060 0.000 1.102 72 K HN -0.190 nan 8.250 nan 0.000 0.436 73 V N 3.618 123.432 119.914 -0.168 0.000 3.556 73 V HA 0.226 4.346 4.120 -0.000 0.000 0.292 73 V C -0.278 175.569 176.094 -0.411 0.000 1.030 73 V CA 0.083 62.182 62.300 -0.335 0.000 1.009 73 V CB 0.932 32.248 31.823 -0.846 0.000 1.242 73 V HN 0.935 nan 8.190 nan 0.000 0.431 74 Y N -0.337 119.701 120.300 -0.437 0.000 2.723 74 Y HA 0.433 4.983 4.550 -0.000 0.000 0.272 74 Y C -0.252 175.512 175.900 -0.228 0.000 1.142 74 Y CA -0.147 57.766 58.100 -0.313 0.000 1.217 74 Y CB 0.068 38.350 38.460 -0.296 0.000 1.391 74 Y HN 0.612 nan 8.280 nan 0.000 0.479 75 Y N 1.182 121.420 120.300 -0.103 0.000 2.642 75 Y HA -0.323 4.227 4.550 0.000 0.000 0.036 75 Y C 0.579 176.399 175.900 -0.133 0.000 1.839 75 Y CA 0.133 58.180 58.100 -0.089 0.000 1.317 75 Y CB -0.576 37.842 38.460 -0.070 0.000 1.971 75 Y HN 0.380 nan 8.280 nan 0.000 0.275 76 H N 1.522 120.723 119.070 0.217 0.000 2.545 76 H HA 0.037 4.593 4.556 -0.000 0.000 0.251 76 H C 0.393 175.826 175.328 0.175 0.000 0.934 76 H CA 1.068 57.207 56.048 0.151 0.000 1.116 76 H CB 0.390 30.211 29.762 0.099 0.000 1.439 76 H HN 0.765 nan 8.280 nan 0.000 0.445 77 H N 0.764 119.929 119.070 0.158 0.000 3.675 77 H HA -0.209 4.347 4.556 -0.000 0.000 0.277 77 H C 1.087 176.461 175.328 0.076 0.000 0.717 77 H CA 0.479 56.571 56.048 0.073 0.000 0.819 77 H CB 0.162 29.942 29.762 0.030 0.000 1.377 77 H HN 0.485 nan 8.280 nan 0.000 0.307 78 T N 1.919 116.298 114.554 -0.291 0.000 2.577 78 T HA 0.247 4.597 4.350 -0.000 0.000 0.241 78 T C 1.721 176.386 174.700 -0.059 0.000 1.163 78 T CA 1.764 63.785 62.100 -0.131 0.000 1.401 78 T CB -0.389 68.422 68.868 -0.096 0.000 0.956 78 T HN 1.228 nan 8.240 nan 0.000 0.397 79 G N -0.617 108.117 108.800 -0.110 0.000 4.109 79 G HA2 0.071 4.031 3.960 -0.000 0.000 0.191 79 G HA3 0.071 4.031 3.960 -0.000 0.000 0.191 79 G C 0.341 175.195 174.900 -0.075 0.000 1.163 79 G CA -0.193 44.909 45.100 0.003 0.000 0.953 79 G HN 0.620 nan 8.290 nan 0.000 0.502 80 H N 1.427 120.448 119.070 -0.083 0.000 3.383 80 H HA 0.386 4.942 4.556 -0.000 0.000 0.283 80 H C 1.511 176.808 175.328 -0.052 0.000 1.218 80 H CA 0.060 56.077 56.048 -0.051 0.000 1.223 80 H CB -0.661 29.071 29.762 -0.050 0.000 1.352 80 H HN 0.425 nan 8.280 nan 0.000 0.654 81 I N 0.670 121.255 120.570 0.025 0.000 4.908 81 I HA -0.449 3.721 4.170 -0.000 0.000 0.038 81 I C 1.946 178.078 176.117 0.026 0.000 0.635 81 I CA 2.303 63.636 61.300 0.055 0.000 0.222 81 I CB -0.930 37.108 38.000 0.063 0.000 0.327 81 I HN 0.667 nan 8.210 nan 0.000 0.154 82 G N 0.152 108.973 108.800 0.035 0.000 2.233 82 G HA2 0.039 3.999 3.960 -0.000 0.000 0.270 82 G HA3 0.039 3.999 3.960 -0.000 0.000 0.270 82 G C 1.457 176.367 174.900 0.016 0.000 1.011 82 G CA 1.183 46.297 45.100 0.022 0.000 0.762 82 G HN 2.531 nan 8.290 nan 0.000 0.511 83 G N -0.801 108.020 108.800 0.034 0.000 2.451 83 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.296 83 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.296 83 G C 1.070 175.977 174.900 0.013 0.000 0.922 83 G CA 1.015 46.141 45.100 0.043 0.000 1.074 83 G HN 1.569 nan 8.290 nan 0.000 0.509 84 I N -1.402 119.151 120.570 -0.028 0.000 2.110 84 I HA 0.213 4.383 4.170 -0.000 0.000 0.236 84 I C 1.366 177.466 176.117 -0.027 0.000 1.068 84 I CA 0.638 61.915 61.300 -0.038 0.000 1.333 84 I CB -0.689 37.270 38.000 -0.068 0.000 1.054 84 I HN 0.399 nan 8.210 nan 0.000 0.402 85 K N 2.140 122.502 120.400 -0.063 0.000 5.934 85 K HA -0.221 4.099 4.320 -0.000 0.000 0.500 85 K C -0.156 176.461 176.600 0.027 0.000 1.231 85 K CA 1.135 57.431 56.287 0.016 0.000 1.388 85 K CB -1.161 31.376 32.500 0.062 0.000 1.841 85 K HN 0.801 nan 8.250 nan 0.000 0.357 86 Q N 2.353 122.184 119.800 0.051 0.000 2.352 86 Q HA 0.577 4.917 4.340 -0.000 0.000 0.260 86 Q C -0.399 175.686 176.000 0.142 0.000 0.976 86 Q CA -0.001 55.848 55.803 0.076 0.000 0.881 86 Q CB 1.574 30.361 28.738 0.082 0.000 1.235 86 Q HN 0.681 nan 8.270 nan 0.000 0.419 87 A N 2.383 125.252 122.820 0.082 0.000 2.427 87 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 87 A C -0.801 176.641 177.584 -0.238 0.000 1.036 87 A CA -0.325 51.748 52.037 0.060 0.000 0.701 87 A CB 2.020 21.137 19.000 0.196 0.000 1.250 87 A HN 0.890 nan 8.150 nan 0.000 0.412 88 T N -0.296 114.058 114.554 -0.334 0.000 2.952 88 T HA 0.752 5.102 4.350 -0.000 0.000 0.305 88 T C -0.462 173.970 174.700 -0.447 0.000 1.064 88 T CA -0.513 61.324 62.100 -0.438 0.000 1.008 88 T CB 0.538 69.314 68.868 -0.154 0.000 1.078 88 T HN 0.388 nan 8.240 nan 0.000 0.459 89 F N 1.013 120.979 119.950 0.027 0.000 2.291 89 F HA 0.527 5.054 4.527 -0.000 0.000 0.305 89 F C 2.133 177.965 175.800 0.054 0.000 1.171 89 F CA -1.046 56.970 58.000 0.027 0.000 1.090 89 F CB 0.484 39.488 39.000 0.006 0.000 1.436 89 F HN 0.766 nan 8.300 nan 0.000 0.509 90 E N 0.007 120.368 120.200 0.268 0.000 2.060 90 E HA -0.123 4.227 4.350 -0.000 0.000 0.189 90 E C 1.726 178.397 176.600 0.117 0.000 0.974 90 E CA 0.631 57.132 56.400 0.168 0.000 0.808 90 E CB -0.010 29.788 29.700 0.162 0.000 0.768 90 E HN 0.610 nan 8.360 nan 0.000 0.453 91 E N -0.005 120.267 120.200 0.120 0.000 2.331 91 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 91 E C 1.613 178.268 176.600 0.091 0.000 1.008 91 E CA 0.630 57.078 56.400 0.079 0.000 0.843 91 E CB 0.044 29.774 29.700 0.051 0.000 0.761 91 E HN 0.398 nan 8.360 nan 0.000 0.507 92 M N 0.153 119.839 119.600 0.144 0.000 2.561 92 M HA 0.061 4.541 4.480 -0.000 0.000 0.238 92 M C 0.768 177.103 176.300 0.057 0.000 1.131 92 M CA 0.416 55.794 55.300 0.131 0.000 1.046 92 M CB 0.209 32.937 32.600 0.214 0.000 1.532 92 M HN -0.038 nan 8.290 nan 0.000 0.497 93 I N 0.641 121.233 120.570 0.036 0.000 2.293 93 I HA 0.061 4.231 4.170 -0.000 0.000 0.280 93 I C 1.268 177.384 176.117 -0.002 0.000 1.075 93 I CA -0.255 61.040 61.300 -0.007 0.000 1.702 93 I CB -0.196 37.782 38.000 -0.036 0.000 1.477 93 I HN 0.093 nan 8.210 nan 0.000 0.733 94 A N 1.799 124.623 122.820 0.006 0.000 2.252 94 A HA 0.160 4.480 4.320 -0.000 0.000 0.213 94 A C 2.130 179.713 177.584 -0.001 0.000 1.188 94 A CA 0.110 52.151 52.037 0.005 0.000 0.863 94 A CB 0.066 19.074 19.000 0.013 0.000 0.893 94 A HN 0.356 nan 8.150 nan 0.000 0.495 95 R N -0.707 119.790 120.500 -0.005 0.000 2.210 95 R HA 0.225 4.565 4.340 -0.000 0.000 0.203 95 R C 0.999 177.292 176.300 -0.012 0.000 1.010 95 R CA 0.909 57.004 56.100 -0.007 0.000 1.008 95 R CB -0.013 30.282 30.300 -0.008 0.000 0.923 95 R HN 0.356 nan 8.270 nan 0.000 0.469 96 R N -0.798 119.692 120.500 -0.018 0.000 2.714 96 R HA 0.178 4.518 4.340 -0.000 0.000 0.214 96 R C -2.374 173.910 176.300 -0.027 0.000 1.474 96 R CA -0.826 55.261 56.100 -0.021 0.000 1.435 96 R CB 0.624 30.909 30.300 -0.025 0.000 1.517 96 R HN -0.057 nan 8.270 nan 0.000 0.748 97 P HA -0.188 nan 4.420 nan 0.000 0.218 97 P C 0.302 177.596 177.300 -0.010 0.000 1.146 97 P CA 1.275 64.365 63.100 -0.017 0.000 0.813 97 P CB 0.381 32.078 31.700 -0.004 0.000 0.778 98 E N -0.618 119.580 120.200 -0.002 0.000 2.097 98 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 98 E C 1.998 178.607 176.600 0.014 0.000 1.000 98 E CA 1.067 57.472 56.400 0.008 0.000 0.804 98 E CB -0.755 28.941 29.700 -0.007 0.000 0.740 98 E HN 0.185 nan 8.360 nan 0.000 0.454 99 R N 0.738 121.235 120.500 -0.004 0.000 2.143 99 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 99 R C 1.196 177.496 176.300 0.000 0.000 1.126 99 R CA 1.399 57.497 56.100 -0.003 0.000 0.927 99 R CB -0.704 29.566 30.300 -0.049 0.000 0.860 99 R HN 0.201 nan 8.270 nan 0.000 0.433 100 V N 0.434 120.311 119.914 -0.061 0.000 3.672 100 V HA -0.180 3.939 4.120 -0.000 0.000 0.301 100 V C 1.508 177.635 176.094 0.055 0.000 1.123 100 V CA 1.060 63.334 62.300 -0.044 0.000 1.210 100 V CB 0.436 32.220 31.823 -0.064 0.000 1.089 100 V HN 0.622 nan 8.190 nan 0.000 0.491 101 I N -0.529 120.099 120.570 0.097 0.000 4.407 101 I HA -0.288 3.882 4.170 -0.000 0.000 0.066 101 I C 1.850 178.054 176.117 0.145 0.000 0.591 101 I CA 2.100 63.463 61.300 0.105 0.000 1.050 101 I CB -2.118 35.928 38.000 0.076 0.000 0.939 101 I HN 0.807 nan 8.210 nan 0.000 0.169 102 E N 1.044 121.351 120.200 0.177 0.000 2.106 102 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 102 E C 2.222 179.042 176.600 0.366 0.000 0.984 102 E CA 1.310 57.922 56.400 0.354 0.000 0.806 102 E CB -0.019 29.937 29.700 0.426 0.000 0.750 102 E HN 0.579 nan 8.360 nan 0.000 0.458 103 I N 1.540 122.234 120.570 0.205 0.000 2.142 103 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 103 I C 2.456 178.681 176.117 0.179 0.000 1.078 103 I CA 1.174 62.572 61.300 0.164 0.000 1.343 103 I CB -1.496 36.610 38.000 0.176 0.000 1.046 103 I HN -0.013 nan 8.210 nan 0.000 0.405 104 A N 0.662 123.597 122.820 0.192 0.000 1.865 104 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 104 A C 2.551 180.207 177.584 0.120 0.000 1.191 104 A CA 2.015 54.140 52.037 0.146 0.000 0.623 104 A CB -1.328 17.752 19.000 0.133 0.000 0.826 104 A HN 0.256 nan 8.150 nan 0.000 0.444 105 V N 0.091 120.091 119.914 0.143 0.000 2.794 105 V HA -0.142 3.978 4.120 -0.000 0.000 0.260 105 V C 1.294 177.482 176.094 0.156 0.000 1.103 105 V CA 1.706 64.087 62.300 0.135 0.000 1.125 105 V CB -0.681 31.226 31.823 0.140 0.000 0.702 105 V HN 0.464 nan 8.190 nan 0.000 0.494 106 K N -1.280 119.220 120.400 0.166 0.000 2.155 106 K HA 0.415 4.735 4.320 -0.000 0.000 0.237 106 K C 1.337 177.972 176.600 0.057 0.000 1.040 106 K CA 0.433 56.782 56.287 0.104 0.000 0.912 106 K CB 0.741 33.239 32.500 -0.003 0.000 1.137 106 K HN 0.316 nan 8.250 nan 0.000 0.498 107 G N 0.792 109.610 108.800 0.029 0.000 2.562 107 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.241 107 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.241 107 G C 0.813 175.727 174.900 0.024 0.000 1.120 107 G CA 0.776 45.888 45.100 0.020 0.000 0.673 107 G HN 0.581 nan 8.290 nan 0.000 0.519 108 M N 1.252 120.873 119.600 0.034 0.000 2.691 108 M HA 0.304 4.784 4.480 -0.000 0.000 0.227 108 M C 0.538 176.853 176.300 0.025 0.000 1.120 108 M CA 0.399 55.715 55.300 0.026 0.000 1.034 108 M CB -0.301 32.316 32.600 0.028 0.000 1.675 108 M HN 0.426 nan 8.290 nan 0.000 0.514 109 L N -3.236 118.006 121.223 0.031 0.000 2.375 109 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 109 L C -1.918 174.965 176.870 0.022 0.000 1.058 109 L CA -2.113 52.745 54.840 0.030 0.000 0.803 109 L CB -1.221 40.867 42.059 0.048 0.000 1.212 109 L HN -0.208 nan 8.230 nan 0.000 0.451 110 P HA -0.185 nan 4.420 nan 0.000 0.219 110 P C -0.821 176.491 177.300 0.020 0.000 1.144 110 P CA 1.092 64.206 63.100 0.023 0.000 0.806 110 P CB -0.080 31.637 31.700 0.029 0.000 0.771 111 K N -1.401 119.010 120.400 0.018 0.000 6.692 111 K HA 0.050 4.370 4.320 -0.000 0.000 0.775 111 K C 0.374 176.982 176.600 0.013 0.000 2.128 111 K CA 0.419 56.714 56.287 0.012 0.000 1.684 111 K CB -1.690 30.816 32.500 0.009 0.000 1.997 111 K HN 0.494 nan 8.250 nan 0.000 0.306 112 G N 2.042 110.849 108.800 0.011 0.000 2.315 112 G HA2 0.007 3.967 3.960 -0.000 0.000 0.296 112 G HA3 0.007 3.967 3.960 -0.000 0.000 0.296 112 G C -2.636 172.273 174.900 0.015 0.000 1.289 112 G CA -0.530 44.577 45.100 0.013 0.000 0.996 112 G HN 0.225 nan 8.290 nan 0.000 0.487 113 P HA -0.051 nan 4.420 nan 0.000 0.213 113 P C 2.301 179.614 177.300 0.021 0.000 1.170 113 P CA 1.633 64.744 63.100 0.018 0.000 0.902 113 P CB 0.066 31.777 31.700 0.019 0.000 0.789 114 L N -0.118 121.118 121.223 0.022 0.000 1.944 114 L HA -0.116 4.224 4.340 -0.000 0.000 0.218 114 L C 2.313 179.197 176.870 0.023 0.000 1.075 114 L CA 2.665 57.516 54.840 0.017 0.000 0.767 114 L CB -1.784 40.285 42.059 0.017 0.000 0.890 114 L HN 0.003 nan 8.230 nan 0.000 0.434 115 G N -1.890 106.926 108.800 0.028 0.000 2.535 115 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 115 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 115 G C 1.699 176.629 174.900 0.050 0.000 1.122 115 G CA 0.792 45.913 45.100 0.035 0.000 0.769 115 G HN 0.302 nan 8.290 nan 0.000 0.549 116 R N 0.806 121.329 120.500 0.039 0.000 2.055 116 R HA 0.223 4.563 4.340 -0.000 0.000 0.226 116 R C 2.396 178.739 176.300 0.071 0.000 1.135 116 R CA 1.265 57.389 56.100 0.039 0.000 0.959 116 R CB -0.542 29.768 30.300 0.017 0.000 0.854 116 R HN 0.146 nan 8.270 nan 0.000 0.431 117 A N -0.612 122.241 122.820 0.056 0.000 2.359 117 A HA 0.132 4.452 4.320 -0.000 0.000 0.240 117 A C 0.811 178.427 177.584 0.054 0.000 1.306 117 A CA 0.270 52.344 52.037 0.062 0.000 0.898 117 A CB -0.152 18.872 19.000 0.039 0.000 0.956 117 A HN 0.199 nan 8.150 nan 0.000 0.497 118 M N -2.473 117.168 119.600 0.068 0.000 2.379 118 M HA 0.274 4.754 4.480 -0.000 0.000 0.265 118 M C 1.255 177.585 176.300 0.051 0.000 1.095 118 M CA -0.320 54.994 55.300 0.023 0.000 1.075 118 M CB -0.828 31.778 32.600 0.009 0.000 1.443 118 M HN 0.582 nan 8.290 nan 0.000 0.519 119 F N 0.785 120.720 119.950 -0.027 0.000 2.146 119 F HA -0.106 4.421 4.527 0.000 0.000 0.298 119 F C 2.283 178.080 175.800 -0.004 0.000 1.096 119 F CA 1.535 59.526 58.000 -0.015 0.000 1.275 119 F CB -0.101 38.898 39.000 -0.002 0.000 1.008 119 F HN 0.051 nan 8.300 nan 0.000 0.480 120 R N 0.936 121.446 120.500 0.017 0.000 2.261 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 120 R C 1.070 177.292 176.300 -0.129 0.000 1.141 120 R CA 1.102 57.154 56.100 -0.079 0.000 1.001 120 R CB -0.306 30.041 30.300 0.077 0.000 0.866 120 R HN 0.082 nan 8.270 nan 0.000 0.468 121 K N -0.141 120.176 120.400 -0.138 0.000 2.743 121 K HA 0.038 4.358 4.320 -0.000 0.000 0.219 121 K C 0.738 177.273 176.600 -0.107 0.000 1.003 121 K CA 0.288 56.520 56.287 -0.093 0.000 1.156 121 K CB 0.073 32.422 32.500 -0.252 0.000 0.932 121 K HN 0.234 nan 8.250 nan 0.000 0.490 122 L N -0.555 120.542 121.223 -0.210 0.000 2.519 122 L HA 0.146 4.486 4.340 -0.000 0.000 0.194 122 L C -0.524 176.301 176.870 -0.075 0.000 1.072 122 L CA -0.219 54.505 54.840 -0.194 0.000 0.845 122 L CB 0.363 42.175 42.059 -0.411 0.000 1.138 122 L HN 0.099 nan 8.230 nan 0.000 0.487 123 K N -0.127 120.202 120.400 -0.120 0.000 6.692 123 K HA -0.146 4.174 4.320 -0.000 0.000 0.775 123 K C 0.463 177.047 176.600 -0.026 0.000 2.128 123 K CA 0.693 56.953 56.287 -0.044 0.000 1.684 123 K CB -1.289 31.320 32.500 0.181 0.000 1.997 123 K HN 0.227 nan 8.250 nan 0.000 0.306 124 V N 0.753 120.579 119.914 -0.147 0.000 2.231 124 V HA -0.144 3.976 4.120 -0.000 0.000 0.239 124 V C 0.728 176.853 176.094 0.052 0.000 1.035 124 V CA 1.021 63.280 62.300 -0.068 0.000 0.989 124 V CB -0.892 30.879 31.823 -0.087 0.000 0.636 124 V HN 0.843 nan 8.190 nan 0.000 0.457 125 Y N 0.082 120.406 120.300 0.039 0.000 2.600 125 Y HA 0.152 4.702 4.550 -0.000 0.000 0.035 125 Y C 0.137 176.050 175.900 0.022 0.000 1.792 125 Y CA 0.175 58.302 58.100 0.045 0.000 1.349 125 Y CB -1.421 37.087 38.460 0.080 0.000 1.999 125 Y HN 0.903 nan 8.280 nan 0.000 0.269 126 A N 3.380 126.294 122.820 0.157 0.000 2.978 126 A HA 0.741 5.060 4.320 -0.000 0.000 0.341 126 A C 0.711 178.295 177.584 -0.001 0.000 1.105 126 A CA 0.268 52.343 52.037 0.063 0.000 0.819 126 A CB 0.261 19.278 19.000 0.028 0.000 1.080 126 A HN 1.918 nan 8.150 nan 0.000 0.476 127 G N 2.397 111.179 108.800 -0.030 0.000 3.937 127 G HA2 0.384 4.344 3.960 -0.000 0.000 0.232 127 G HA3 0.384 4.344 3.960 -0.000 0.000 0.232 127 G C -0.077 174.711 174.900 -0.186 0.000 3.605 127 G CA 0.170 45.148 45.100 -0.202 0.000 0.702 127 G HN 1.664 nan 8.290 nan 0.000 0.296 128 N N -0.505 118.164 118.700 -0.050 0.000 1.302 128 N HA -0.316 4.424 4.740 -0.000 0.000 0.094 128 N C -0.016 175.495 175.510 0.001 0.000 0.767 128 N CA 1.096 54.136 53.050 -0.017 0.000 0.827 128 N CB -0.484 37.999 38.487 -0.006 0.000 0.888 128 N HN 0.189 nan 8.380 nan 0.000 0.726 129 E N 1.501 121.679 120.200 -0.038 0.000 2.070 129 E HA -0.045 4.305 4.350 -0.000 0.000 0.249 129 E C -0.518 176.090 176.600 0.015 0.000 1.247 129 E CA 0.988 57.295 56.400 -0.156 0.000 1.009 129 E CB -1.140 28.448 29.700 -0.187 0.000 1.093 129 E HN 0.417 nan 8.360 nan 0.000 0.443 130 H N 0.578 119.530 119.070 -0.196 0.000 2.895 130 H HA 0.216 4.772 4.556 -0.000 0.000 0.373 130 H C 0.186 175.444 175.328 -0.116 0.000 1.174 130 H CA -0.888 55.104 56.048 -0.094 0.000 1.144 130 H CB 1.026 30.785 29.762 -0.006 0.000 1.793 130 H HN 0.116 nan 8.280 nan 0.000 0.551 131 N N 0.985 119.720 118.700 0.058 0.000 2.693 131 N HA -0.242 4.498 4.740 -0.000 0.000 0.255 131 N C 0.371 175.883 175.510 0.004 0.000 0.975 131 N CA 0.646 53.756 53.050 0.100 0.000 0.792 131 N CB -0.984 37.677 38.487 0.289 0.000 0.931 131 N HN 0.603 nan 8.380 nan 0.000 0.541 132 H N -0.504 118.439 119.070 -0.211 0.000 2.570 132 H HA 0.183 4.738 4.556 -0.000 0.000 0.280 132 H C 1.697 176.971 175.328 -0.089 0.000 1.038 132 H CA 0.930 56.826 56.048 -0.254 0.000 1.186 132 H CB -0.137 29.514 29.762 -0.184 0.000 1.339 132 H HN 0.460 nan 8.280 nan 0.000 0.615 133 A N 0.299 123.141 122.820 0.037 0.000 2.084 133 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 133 A C 2.622 180.227 177.584 0.034 0.000 1.161 133 A CA 1.268 53.326 52.037 0.034 0.000 0.653 133 A CB -1.009 18.027 19.000 0.060 0.000 0.802 133 A HN 0.523 nan 8.150 nan 0.000 0.457 134 A N -2.344 120.530 122.820 0.090 0.000 2.093 134 A HA -0.120 4.200 4.320 -0.000 0.000 0.222 134 A C 1.606 179.197 177.584 0.011 0.000 1.162 134 A CA 2.267 54.373 52.037 0.114 0.000 0.655 134 A CB -0.152 19.019 19.000 0.286 0.000 0.805 134 A HN 0.578 nan 8.150 nan 0.000 0.461 135 Q N -2.298 117.462 119.800 -0.067 0.000 2.407 135 Q HA 0.110 4.450 4.340 -0.000 0.000 0.231 135 Q C 0.522 176.454 176.000 -0.114 0.000 0.668 135 Q CA 0.301 56.074 55.803 -0.052 0.000 1.042 135 Q CB -0.988 27.752 28.738 0.005 0.000 1.413 135 Q HN 0.371 nan 8.270 nan 0.000 0.350 136 Q N 0.562 120.305 119.800 -0.095 0.000 2.156 136 Q HA -0.077 4.262 4.340 -0.000 0.000 0.211 136 Q C -1.065 174.883 176.000 -0.087 0.000 0.995 136 Q CA 2.905 58.670 55.803 -0.064 0.000 0.877 136 Q CB -0.664 28.059 28.738 -0.024 0.000 0.920 136 Q HN 0.458 nan 8.270 nan 0.000 0.416 137 P HA -0.149 nan 4.420 nan 0.000 0.205 137 P C -0.294 176.830 177.300 -0.293 0.000 1.164 137 P CA 1.384 64.386 63.100 -0.163 0.000 0.938 137 P CB 0.042 31.660 31.700 -0.136 0.000 0.777 138 Q N -0.691 118.816 119.800 -0.488 0.000 2.306 138 Q HA 0.551 4.891 4.340 -0.000 0.000 0.265 138 Q C -0.193 175.436 176.000 -0.619 0.000 1.022 138 Q CA -0.669 54.600 55.803 -0.890 0.000 0.853 138 Q CB 2.420 29.922 28.738 -2.060 0.000 1.327 138 Q HN 0.074 nan 8.270 nan 0.000 0.449 139 V N -1.859 117.744 119.914 -0.518 0.000 3.121 139 V HA 0.695 4.814 4.120 -0.000 0.000 0.308 139 V C -1.407 174.614 176.094 -0.121 0.000 1.492 139 V CA -0.885 61.347 62.300 -0.113 0.000 1.034 139 V CB 2.258 34.080 31.823 -0.001 0.000 1.066 139 V HN 0.611 nan 8.190 nan 0.000 0.472 140 L N 0.000 121.201 121.223 -0.037 0.000 2.949 140 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 140 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 140 L CB 0.000 41.868 42.059 -0.318 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502