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 3jqj_1_D DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 10 R N 1.696 122.191 120.500 -0.009 0.000 2.421 10 R HA 0.362 4.702 4.340 -0.000 0.000 0.305 10 R C -2.221 174.072 176.300 -0.013 0.000 1.039 10 R CA -0.847 55.247 56.100 -0.010 0.000 1.003 10 R CB 0.121 30.415 30.300 -0.010 0.000 0.959 10 R HN -0.051 nan 8.270 nan 0.000 0.427 11 P HA 0.012 nan 4.420 nan 0.000 0.267 11 P C -1.296 175.991 177.300 -0.022 0.000 1.209 11 P CA 0.310 63.398 63.100 -0.020 0.000 0.763 11 P CB 0.476 32.163 31.700 -0.022 0.000 0.816 12 R N 2.791 123.276 120.500 -0.024 0.000 2.510 12 R HA 0.508 4.848 4.340 -0.000 0.000 0.287 12 R C -0.563 175.718 176.300 -0.031 0.000 1.084 12 R CA -0.885 55.200 56.100 -0.025 0.000 0.934 12 R CB 0.982 31.273 30.300 -0.014 0.000 1.201 12 R HN 0.301 nan 8.270 nan 0.000 0.431 13 M N 2.701 122.267 119.600 -0.056 0.000 2.240 13 M HA 0.115 4.595 4.480 -0.000 0.000 0.317 13 M C -0.567 175.728 176.300 -0.008 0.000 1.087 13 M CA -0.070 55.173 55.300 -0.095 0.000 1.176 13 M CB 0.979 33.458 32.600 -0.202 0.000 1.439 13 M HN 0.556 nan 8.290 nan 0.000 0.452 14 V N 3.603 123.567 119.914 0.083 0.000 2.406 14 V HA 0.081 4.201 4.120 -0.000 0.000 0.272 14 V C -0.144 176.081 176.094 0.218 0.000 1.043 14 V CA -0.567 61.819 62.300 0.142 0.000 0.915 14 V CB 1.032 32.942 31.823 0.146 0.000 0.988 14 V HN 0.745 nan 8.190 nan 0.000 0.466 15 D N 4.012 124.478 120.400 0.109 0.000 2.382 15 D HA 0.030 4.670 4.640 -0.000 0.000 0.259 15 D C 0.252 176.583 176.300 0.053 0.000 1.224 15 D CA 0.485 54.540 54.000 0.091 0.000 0.894 15 D CB 1.577 42.402 40.800 0.042 0.000 1.127 15 D HN 0.292 nan 8.370 nan 0.000 0.487 16 V N 3.772 123.706 119.914 0.033 0.000 3.319 16 V HA -0.023 4.097 4.120 -0.000 0.000 0.317 16 V C 1.640 177.705 176.094 -0.048 0.000 1.411 16 V CA 0.364 62.624 62.300 -0.065 0.000 1.112 16 V CB 0.085 31.761 31.823 -0.244 0.000 1.031 16 V HN 0.665 nan 8.190 nan 0.000 0.448 17 T N 0.275 114.822 114.554 -0.011 0.000 2.833 17 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 17 T C 1.358 176.046 174.700 -0.020 0.000 1.054 17 T CA 1.148 63.241 62.100 -0.012 0.000 1.135 17 T CB -0.109 68.760 68.868 0.002 0.000 0.869 17 T HN 0.430 nan 8.240 nan 0.000 0.466 18 E N 1.161 121.350 120.200 -0.019 0.000 2.403 18 E HA 0.158 4.508 4.350 -0.000 0.000 0.187 18 E C 0.180 176.762 176.600 -0.030 0.000 1.073 18 E CA 0.241 56.629 56.400 -0.021 0.000 0.888 18 E CB 0.137 29.829 29.700 -0.014 0.000 1.035 18 E HN 0.540 nan 8.360 nan 0.000 0.471 19 K N 1.118 121.493 120.400 -0.042 0.000 2.208 19 K HA 0.428 4.748 4.320 -0.000 0.000 0.247 19 K C -2.566 174.001 176.600 -0.055 0.000 0.953 19 K CA -2.073 54.184 56.287 -0.050 0.000 0.837 19 K CB 1.268 33.729 32.500 -0.065 0.000 1.131 19 K HN -0.203 nan 8.250 nan 0.000 0.431 20 P HA -0.031 nan 4.420 nan 0.000 0.265 20 P C -1.021 176.233 177.300 -0.076 0.000 1.193 20 P CA 0.117 63.182 63.100 -0.058 0.000 0.765 20 P CB 0.472 32.143 31.700 -0.049 0.000 0.823 21 E N 1.788 121.933 120.200 -0.092 0.000 2.146 21 E HA 0.351 4.701 4.350 -0.000 0.000 0.282 21 E C -0.393 176.103 176.600 -0.173 0.000 0.989 21 E CA -0.318 56.009 56.400 -0.122 0.000 0.799 21 E CB 0.548 30.175 29.700 -0.122 0.000 1.088 21 E HN 0.515 nan 8.360 nan 0.000 0.397 22 T N 0.188 114.636 114.554 -0.177 0.000 2.841 22 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 22 T C -0.316 174.256 174.700 -0.213 0.000 1.166 22 T CA -0.826 61.138 62.100 -0.227 0.000 1.007 22 T CB 0.411 69.226 68.868 -0.087 0.000 1.253 22 T HN 0.204 nan 8.240 nan 0.000 0.511 23 F N 1.651 121.605 119.950 0.006 0.000 2.495 23 F HA 0.487 5.014 4.527 -0.000 0.000 0.365 23 F C 1.463 177.272 175.800 0.016 0.000 1.090 23 F CA -0.585 57.422 58.000 0.012 0.000 1.235 23 F CB 0.740 39.750 39.000 0.018 0.000 1.119 23 F HN 0.159 nan 8.300 nan 0.000 0.562 24 R N 1.547 122.168 120.500 0.201 0.000 2.711 24 R HA 0.626 4.966 4.340 -0.000 0.000 0.284 24 R C -0.694 175.680 176.300 0.123 0.000 0.968 24 R CA -0.808 55.365 56.100 0.121 0.000 0.924 24 R CB 2.015 32.352 30.300 0.063 0.000 1.162 24 R HN 0.614 nan 8.270 nan 0.000 0.465 25 T N -0.400 114.222 114.554 0.112 0.000 2.982 25 T HA 0.705 5.055 4.350 -0.000 0.000 0.321 25 T C -1.867 172.912 174.700 0.131 0.000 1.229 25 T CA -0.431 61.743 62.100 0.124 0.000 1.044 25 T CB 1.507 70.470 68.868 0.158 0.000 1.184 25 T HN 0.704 nan 8.240 nan 0.000 0.477 26 A N 2.590 125.486 122.820 0.127 0.000 2.520 26 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 26 A C -0.662 177.004 177.584 0.138 0.000 1.051 26 A CA -0.675 51.439 52.037 0.128 0.000 0.690 26 A CB 2.010 21.049 19.000 0.065 0.000 1.281 26 A HN 0.761 nan 8.150 nan 0.000 0.402 27 T N 1.050 115.709 114.554 0.175 0.000 2.881 27 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 27 T C -0.189 174.588 174.700 0.127 0.000 1.000 27 T CA 0.236 62.417 62.100 0.135 0.000 0.978 27 T CB 1.566 70.520 68.868 0.142 0.000 0.997 27 T HN 1.576 nan 8.240 nan 0.000 0.443 28 A N 2.731 125.595 122.820 0.074 0.000 2.486 28 A HA 0.980 5.300 4.320 -0.000 0.000 0.289 28 A C -0.870 176.721 177.584 0.011 0.000 1.176 28 A CA -0.871 51.203 52.037 0.062 0.000 0.757 28 A CB 1.673 20.699 19.000 0.043 0.000 1.337 28 A HN 0.887 nan 8.150 nan 0.000 0.423 29 E N -0.665 119.529 120.200 -0.009 0.000 2.433 29 E HA 0.774 5.124 4.350 -0.000 0.000 0.278 29 E C -0.970 175.544 176.600 -0.143 0.000 0.976 29 E CA -0.703 55.624 56.400 -0.122 0.000 0.793 29 E CB 1.986 31.591 29.700 -0.159 0.000 1.311 29 E HN 1.557 nan 8.360 nan 0.000 0.460 30 A N 1.027 123.653 122.820 -0.323 0.000 2.609 30 A HA 0.769 5.089 4.320 -0.000 0.000 0.291 30 A C -1.911 175.400 177.584 -0.455 0.000 1.096 30 A CA -0.793 51.126 52.037 -0.196 0.000 0.684 30 A CB 1.088 20.048 19.000 -0.066 0.000 1.282 30 A HN 0.456 nan 8.150 nan 0.000 0.412 31 F N -0.560 119.405 119.950 0.026 0.000 2.599 31 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 31 F C -0.273 175.545 175.800 0.030 0.000 1.076 31 F CA -0.759 57.257 58.000 0.027 0.000 0.937 31 F CB 2.642 41.657 39.000 0.024 0.000 1.282 31 F HN 0.304 nan 8.300 nan 0.000 0.460 32 V N 1.686 121.738 119.914 0.230 0.000 2.409 32 V HA 0.286 4.406 4.120 -0.000 0.000 0.290 32 V C -0.660 175.522 176.094 0.147 0.000 1.017 32 V CA -0.954 61.441 62.300 0.158 0.000 0.841 32 V CB 1.448 33.345 31.823 0.125 0.000 1.003 32 V HN 0.682 nan 8.190 nan 0.000 0.426 33 E N 5.301 125.573 120.200 0.121 0.000 2.259 33 E HA 0.482 4.832 4.350 -0.000 0.000 0.281 33 E C -0.931 175.715 176.600 0.076 0.000 1.037 33 E CA -0.340 56.111 56.400 0.084 0.000 0.854 33 E CB 1.505 31.237 29.700 0.053 0.000 1.051 33 E HN 0.503 nan 8.360 nan 0.000 0.409 34 L N 2.314 123.575 121.223 0.062 0.000 2.343 34 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 34 L C 0.846 177.738 176.870 0.036 0.000 1.056 34 L CA -0.836 54.034 54.840 0.050 0.000 0.804 34 L CB 1.216 43.301 42.059 0.043 0.000 1.203 34 L HN 0.559 nan 8.230 nan 0.000 0.440 35 T N -3.040 111.533 114.554 0.031 0.000 2.881 35 T HA 0.207 4.557 4.350 -0.000 0.000 0.278 35 T C 0.878 175.588 174.700 0.016 0.000 0.982 35 T CA -0.808 61.306 62.100 0.023 0.000 0.989 35 T CB 1.477 70.357 68.868 0.021 0.000 1.058 35 T HN 0.499 nan 8.240 nan 0.000 0.529 36 E N 0.879 121.086 120.200 0.012 0.000 2.118 36 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 36 E C 1.954 178.558 176.600 0.006 0.000 0.992 36 E CA 1.413 57.818 56.400 0.009 0.000 0.804 36 E CB -0.266 29.438 29.700 0.007 0.000 0.741 36 E HN 0.765 nan 8.360 nan 0.000 0.458 37 E N 1.054 121.257 120.200 0.004 0.000 2.051 37 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 37 E C 1.984 178.582 176.600 -0.003 0.000 0.991 37 E CA 1.379 57.779 56.400 -0.000 0.000 0.799 37 E CB -0.445 29.254 29.700 -0.003 0.000 0.748 37 E HN 0.279 nan 8.360 nan 0.000 0.449 38 A N 0.730 123.549 122.820 -0.001 0.000 1.898 38 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 38 A C 2.167 179.752 177.584 0.002 0.000 1.181 38 A CA 1.239 53.273 52.037 -0.004 0.000 0.620 38 A CB -0.675 18.326 19.000 0.001 0.000 0.819 38 A HN 0.256 nan 8.150 nan 0.000 0.442 39 L N -0.066 121.162 121.223 0.009 0.000 2.012 39 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 39 L C 2.604 179.478 176.870 0.007 0.000 1.073 39 L CA 2.666 57.513 54.840 0.012 0.000 0.748 39 L CB -0.903 41.164 42.059 0.014 0.000 0.891 39 L HN 0.359 nan 8.230 nan 0.000 0.431 40 S N -0.838 114.864 115.700 0.004 0.000 2.353 40 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 40 S C 2.167 176.766 174.600 -0.001 0.000 1.035 40 S CA 1.496 59.697 58.200 0.002 0.000 1.025 40 S CB -0.611 62.589 63.200 0.000 0.000 0.902 40 S HN 0.679 nan 8.310 nan 0.000 0.440 41 A N 1.465 124.282 122.820 -0.004 0.000 1.883 41 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 41 A C 2.192 179.773 177.584 -0.006 0.000 1.186 41 A CA 1.833 53.865 52.037 -0.008 0.000 0.624 41 A CB -1.062 17.929 19.000 -0.015 0.000 0.822 41 A HN 0.587 nan 8.150 nan 0.000 0.444 42 L N 0.398 121.619 121.223 -0.003 0.000 2.042 42 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 42 L C 2.075 178.946 176.870 0.002 0.000 1.076 42 L CA 2.519 57.358 54.840 -0.000 0.000 0.749 42 L CB -0.744 41.319 42.059 0.006 0.000 0.893 42 L HN 0.553 nan 8.230 nan 0.000 0.432 43 E N -0.742 119.459 120.200 0.003 0.000 2.409 43 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 43 E C 1.330 177.931 176.600 0.001 0.000 1.024 43 E CA 0.684 57.086 56.400 0.003 0.000 0.861 43 E CB -0.038 29.665 29.700 0.004 0.000 0.788 43 E HN 0.510 nan 8.360 nan 0.000 0.521 44 K N -0.606 119.794 120.400 -0.001 0.000 2.397 44 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 44 K C 0.698 177.297 176.600 -0.003 0.000 1.022 44 K CA 0.362 56.648 56.287 -0.002 0.000 1.141 44 K CB 1.214 33.712 32.500 -0.003 0.000 0.857 44 K HN 0.190 nan 8.250 nan 0.000 0.514 45 G N 0.422 109.220 108.800 -0.003 0.000 2.179 45 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 45 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 45 G C 0.418 175.314 174.900 -0.006 0.000 0.990 45 G CA -0.241 44.857 45.100 -0.004 0.000 0.646 45 G HN 0.690 nan 8.290 nan 0.000 0.517 46 G N -2.125 106.670 108.800 -0.008 0.000 2.352 46 G HA2 0.291 4.251 3.960 -0.000 0.000 0.324 46 G HA3 0.291 4.251 3.960 -0.000 0.000 0.324 46 G C 0.675 175.565 174.900 -0.016 0.000 1.249 46 G CA 1.191 46.283 45.100 -0.013 0.000 1.053 46 G HN 1.765 nan 8.290 nan 0.000 0.492 47 V N -2.470 117.431 119.914 -0.022 0.000 3.376 47 V HA 0.644 4.764 4.120 -0.000 0.000 0.313 47 V C 1.604 177.686 176.094 -0.020 0.000 1.393 47 V CA 1.402 63.688 62.300 -0.024 0.000 1.125 47 V CB -0.141 31.661 31.823 -0.036 0.000 1.037 47 V HN 2.998 nan 8.190 nan 0.000 0.440 48 G N 0.931 109.721 108.800 -0.016 0.000 2.184 48 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 48 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 48 G C 0.610 175.503 174.900 -0.012 0.000 0.995 48 G CA 0.282 45.374 45.100 -0.013 0.000 0.651 48 G HN 0.497 nan 8.290 nan 0.000 0.511 49 K N 0.210 120.601 120.400 -0.015 0.000 2.353 49 K HA 0.493 4.813 4.320 -0.000 0.000 0.195 49 K C 1.180 177.774 176.600 -0.009 0.000 1.031 49 K CA 0.681 56.960 56.287 -0.013 0.000 1.079 49 K CB 0.827 33.316 32.500 -0.018 0.000 0.857 49 K HN 1.323 nan 8.250 nan 0.000 0.535 50 G N 1.317 110.111 108.800 -0.009 0.000 2.371 50 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.663 50 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.663 50 G C -1.803 173.093 174.900 -0.006 0.000 1.311 50 G CA -0.959 44.137 45.100 -0.006 0.000 0.985 50 G HN 0.096 nan 8.290 nan 0.000 0.566 51 D N 0.890 121.288 120.400 -0.004 0.000 2.363 51 D HA 0.279 4.919 4.640 -0.000 0.000 0.263 51 D C -0.732 175.567 176.300 -0.002 0.000 1.258 51 D CA -1.194 52.804 54.000 -0.003 0.000 0.907 51 D CB 1.311 42.111 40.800 -0.001 0.000 1.107 51 D HN -0.006 nan 8.370 nan 0.000 0.495 52 P HA -0.150 nan 4.420 nan 0.000 0.216 52 P C 1.615 178.918 177.300 0.005 0.000 1.153 52 P CA 1.041 64.141 63.100 -0.000 0.000 0.858 52 P CB 0.233 31.933 31.700 -0.001 0.000 0.789 53 L N -1.737 119.488 121.223 0.004 0.000 2.109 53 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 53 L C 2.344 179.215 176.870 0.002 0.000 1.086 53 L CA 1.101 55.943 54.840 0.004 0.000 0.760 53 L CB -1.121 40.940 42.059 0.004 0.000 0.910 53 L HN -0.126 nan 8.230 nan 0.000 0.437 54 V N -0.412 119.503 119.914 0.001 0.000 2.307 54 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 54 V C 2.445 178.540 176.094 0.002 0.000 1.045 54 V CA 1.404 63.705 62.300 0.001 0.000 1.024 54 V CB -0.152 31.671 31.823 0.000 0.000 0.651 54 V HN 0.193 nan 8.190 nan 0.000 0.449 55 V N 0.322 120.238 119.914 0.003 0.000 2.427 55 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 55 V C 2.651 178.749 176.094 0.007 0.000 1.051 55 V CA 1.785 64.088 62.300 0.004 0.000 1.048 55 V CB -1.055 30.771 31.823 0.004 0.000 0.666 55 V HN 0.539 nan 8.190 nan 0.000 0.456 56 A N -0.716 122.108 122.820 0.008 0.000 1.930 56 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 56 A C 2.259 179.845 177.584 0.004 0.000 1.175 56 A CA 1.640 53.683 52.037 0.010 0.000 0.627 56 A CB -0.485 18.523 19.000 0.014 0.000 0.815 56 A HN 0.478 nan 8.150 nan 0.000 0.443 57 Q N -0.504 119.296 119.800 0.000 0.000 2.084 57 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 57 Q C 1.995 177.995 176.000 -0.001 0.000 0.978 57 Q CA 1.765 57.566 55.803 -0.003 0.000 0.844 57 Q CB -0.321 28.414 28.738 -0.005 0.000 0.898 57 Q HN 0.525 nan 8.270 nan 0.000 0.426 58 L N 0.752 121.976 121.223 0.001 0.000 2.093 58 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 58 L C 2.291 179.164 176.870 0.004 0.000 1.085 58 L CA 1.920 56.762 54.840 0.002 0.000 0.755 58 L CB -0.796 41.264 42.059 0.003 0.000 0.904 58 L HN 0.194 nan 8.230 nan 0.000 0.435 59 A N -0.623 122.201 122.820 0.006 0.000 1.933 59 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 59 A C 2.336 179.924 177.584 0.006 0.000 1.175 59 A CA 1.544 53.586 52.037 0.008 0.000 0.628 59 A CB -1.504 17.504 19.000 0.012 0.000 0.814 59 A HN 0.506 nan 8.150 nan 0.000 0.444 60 G N 0.064 108.866 108.800 0.004 0.000 2.418 60 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 60 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 60 G C 1.518 176.420 174.900 0.003 0.000 1.158 60 G CA 1.134 46.234 45.100 0.001 0.000 0.771 60 G HN 0.494 nan 8.290 nan 0.000 0.545 61 I N 0.293 120.865 120.570 0.003 0.000 2.252 61 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 61 I C 2.702 178.822 176.117 0.006 0.000 1.102 61 I CA 0.639 61.941 61.300 0.004 0.000 1.385 61 I CB -0.241 37.762 38.000 0.004 0.000 1.064 61 I HN 0.122 nan 8.210 nan 0.000 0.414 62 L N 0.606 121.833 121.223 0.006 0.000 2.083 62 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 62 L C 2.858 179.733 176.870 0.007 0.000 1.083 62 L CA 1.317 56.161 54.840 0.007 0.000 0.752 62 L CB -0.700 41.363 42.059 0.007 0.000 0.899 62 L HN 0.244 nan 8.230 nan 0.000 0.433 63 A N 0.003 122.827 122.820 0.007 0.000 1.933 63 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 63 A C 2.563 180.152 177.584 0.007 0.000 1.175 63 A CA 1.591 53.632 52.037 0.007 0.000 0.628 63 A CB -0.671 18.333 19.000 0.006 0.000 0.814 63 A HN 0.394 nan 8.150 nan 0.000 0.444 64 A N 0.256 123.081 122.820 0.008 0.000 1.892 64 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 64 A C 2.086 179.677 177.584 0.012 0.000 1.188 64 A CA 1.934 53.978 52.037 0.011 0.000 0.631 64 A CB -0.511 18.496 19.000 0.012 0.000 0.822 64 A HN 0.553 nan 8.150 nan 0.000 0.447 65 K N -0.407 119.999 120.400 0.011 0.000 2.209 65 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 65 K C 1.407 178.014 176.600 0.010 0.000 1.048 65 K CA 1.341 57.635 56.287 0.012 0.000 0.940 65 K CB -0.108 32.398 32.500 0.011 0.000 0.729 65 K HN 0.442 nan 8.250 nan 0.000 0.451 66 K N 0.182 120.587 120.400 0.008 0.000 2.374 66 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 66 K C 1.504 178.107 176.600 0.005 0.000 1.023 66 K CA 0.201 56.492 56.287 0.006 0.000 1.103 66 K CB 0.403 32.906 32.500 0.005 0.000 0.848 66 K HN 0.018 nan 8.250 nan 0.000 0.528 67 T N 1.704 116.262 114.554 0.007 0.000 2.653 67 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 67 T C 2.030 176.732 174.700 0.004 0.000 1.035 67 T CA 1.885 63.989 62.100 0.006 0.000 1.154 67 T CB -0.250 68.624 68.868 0.011 0.000 0.862 67 T HN 0.376 nan 8.240 nan 0.000 0.441 68 A N 1.566 124.390 122.820 0.007 0.000 2.076 68 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 68 A C 2.074 179.653 177.584 -0.009 0.000 1.160 68 A CA 1.629 53.666 52.037 0.001 0.000 0.653 68 A CB -0.463 18.541 19.000 0.007 0.000 0.801 68 A HN 0.481 nan 8.150 nan 0.000 0.455 69 D N -0.432 119.965 120.400 -0.005 0.000 2.249 69 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 69 D C 1.823 178.118 176.300 -0.009 0.000 0.962 69 D CA 0.847 54.843 54.000 -0.007 0.000 0.860 69 D CB 0.045 40.843 40.800 -0.003 0.000 0.955 69 D HN 0.482 nan 8.370 nan 0.000 0.505 70 L N 0.469 121.688 121.223 -0.007 0.000 2.253 70 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 70 L C 0.725 177.588 176.870 -0.011 0.000 1.078 70 L CA 0.393 55.229 54.840 -0.008 0.000 0.805 70 L CB 0.304 42.360 42.059 -0.004 0.000 0.963 70 L HN -0.102 nan 8.230 nan 0.000 0.459 71 I N 0.891 121.453 120.570 -0.012 0.000 2.291 71 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 71 I C -1.401 174.700 176.117 -0.027 0.000 1.050 71 I CA -2.316 58.974 61.300 -0.017 0.000 1.245 71 I CB 0.338 38.331 38.000 -0.012 0.000 1.405 71 I HN -0.196 nan 8.210 nan 0.000 0.478 72 P HA -0.199 nan 4.420 nan 0.000 0.218 72 P C 1.346 178.610 177.300 -0.060 0.000 1.165 72 P CA 1.740 64.817 63.100 -0.039 0.000 0.922 72 P CB 0.241 31.921 31.700 -0.032 0.000 0.794 73 L N -2.482 118.702 121.223 -0.065 0.000 2.653 73 L HA 0.151 4.491 4.340 -0.000 0.000 0.231 73 L C 0.943 177.727 176.870 -0.143 0.000 1.153 73 L CA -0.579 54.198 54.840 -0.106 0.000 0.933 73 L CB -0.519 41.494 42.059 -0.077 0.000 1.175 73 L HN 0.061 nan 8.230 nan 0.000 0.473 74 C N 0.642 119.890 119.300 -0.088 0.000 2.601 74 C HA 0.219 4.679 4.460 -0.000 0.000 0.409 74 C C 0.755 175.694 174.990 -0.084 0.000 1.293 74 C CA -0.347 58.650 59.018 -0.036 0.000 2.101 74 C CB -0.305 27.435 27.740 -0.000 0.000 2.639 74 C HN 0.378 nan 8.230 nan 0.000 0.592 75 H N 4.383 123.446 119.070 -0.011 0.000 2.610 75 H HA 0.336 4.892 4.556 -0.000 0.000 0.336 75 H C -2.107 173.217 175.328 -0.006 0.000 1.087 75 H CA -0.800 55.242 56.048 -0.009 0.000 1.405 75 H CB 0.223 29.979 29.762 -0.011 0.000 1.460 75 H HN 0.533 nan 8.280 nan 0.000 0.538 76 P HA 0.140 nan 4.420 nan 0.000 0.276 76 P C -0.777 176.562 177.300 0.065 0.000 1.243 76 P CA 0.090 63.223 63.100 0.056 0.000 0.768 76 P CB 0.566 32.285 31.700 0.032 0.000 0.856 77 L N 5.329 126.581 121.223 0.048 0.000 2.422 77 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 77 L C -2.218 174.669 176.870 0.028 0.000 0.984 77 L CA -2.172 52.690 54.840 0.037 0.000 0.819 77 L CB 2.507 44.587 42.059 0.035 0.000 1.330 77 L HN 0.241 nan 8.230 nan 0.000 0.410 78 P HA 0.278 nan 4.420 nan 0.000 0.282 78 P C -1.119 176.198 177.300 0.028 0.000 1.262 78 P CA -0.236 62.878 63.100 0.023 0.000 0.773 78 P CB 0.982 32.695 31.700 0.021 0.000 0.879 79 L N 3.085 124.324 121.223 0.028 0.000 2.292 79 L HA 0.278 4.618 4.340 -0.000 0.000 0.284 79 L C 1.736 178.626 176.870 0.034 0.000 1.065 79 L CA -0.295 54.564 54.840 0.032 0.000 0.806 79 L CB 1.249 43.324 42.059 0.027 0.000 1.175 79 L HN 0.458 nan 8.230 nan 0.000 0.431 80 T N -2.105 112.474 114.554 0.043 0.000 3.040 80 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 80 T C 0.584 175.303 174.700 0.031 0.000 1.058 80 T CA 0.139 62.265 62.100 0.043 0.000 0.988 80 T CB 0.456 69.363 68.868 0.065 0.000 0.993 80 T HN 0.698 nan 8.240 nan 0.000 0.519 81 G N 0.165 108.983 108.800 0.030 0.000 2.768 81 G HA2 0.534 4.494 3.960 -0.000 0.000 0.297 81 G HA3 0.534 4.494 3.960 -0.000 0.000 0.297 81 G C -1.997 172.915 174.900 0.020 0.000 1.430 81 G CA -0.560 44.552 45.100 0.020 0.000 1.030 81 G HN 0.254 nan 8.290 nan 0.000 0.553 82 V N 1.954 121.876 119.914 0.013 0.000 2.655 82 V HA 0.576 4.696 4.120 -0.000 0.000 0.301 82 V C -1.128 174.970 176.094 0.006 0.000 1.082 82 V CA -0.908 61.399 62.300 0.012 0.000 0.899 82 V CB 1.885 33.715 31.823 0.012 0.000 1.014 82 V HN 0.738 nan 8.190 nan 0.000 0.429 83 E N 3.195 123.398 120.200 0.005 0.000 2.234 83 E HA 0.740 5.090 4.350 -0.000 0.000 0.266 83 E C -1.436 175.162 176.600 -0.003 0.000 0.877 83 E CA -0.500 55.899 56.400 -0.001 0.000 0.758 83 E CB 2.977 32.675 29.700 -0.004 0.000 1.170 83 E HN 0.398 nan 8.360 nan 0.000 0.415 84 V N 3.068 122.978 119.914 -0.007 0.000 2.686 84 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 84 V C -0.252 175.832 176.094 -0.017 0.000 1.065 84 V CA -0.765 61.527 62.300 -0.012 0.000 0.894 84 V CB 2.400 34.217 31.823 -0.010 0.000 1.004 84 V HN 0.449 nan 8.190 nan 0.000 0.424 85 R N 2.541 123.025 120.500 -0.026 0.000 2.561 85 R HA 0.768 5.108 4.340 -0.000 0.000 0.297 85 R C -1.784 174.493 176.300 -0.037 0.000 0.969 85 R CA -0.551 55.532 56.100 -0.027 0.000 0.879 85 R CB 2.406 32.690 30.300 -0.027 0.000 1.178 85 R HN 0.513 nan 8.270 nan 0.000 0.445 86 V N 4.762 124.660 119.914 -0.028 0.000 2.376 86 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 86 V C -0.270 175.814 176.094 -0.017 0.000 1.015 86 V CA -0.679 61.604 62.300 -0.029 0.000 0.834 86 V CB 1.547 33.360 31.823 -0.017 0.000 1.001 86 V HN 0.735 nan 8.190 nan 0.000 0.428 87 E N 5.495 125.685 120.200 -0.017 0.000 2.266 87 E HA 0.498 4.848 4.350 -0.000 0.000 0.268 87 E C -1.289 175.322 176.600 0.018 0.000 0.879 87 E CA -0.908 55.492 56.400 0.001 0.000 0.762 87 E CB 3.189 32.890 29.700 0.001 0.000 1.199 87 E HN 0.500 nan 8.360 nan 0.000 0.422 88 L N 3.602 124.839 121.223 0.023 0.000 2.290 88 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 88 L C -0.637 176.257 176.870 0.041 0.000 1.078 88 L CA -0.650 54.211 54.840 0.034 0.000 0.815 88 L CB 0.334 42.409 42.059 0.025 0.000 1.162 88 L HN 0.568 nan 8.230 nan 0.000 0.435 89 L N 6.409 127.667 121.223 0.059 0.000 2.417 89 L HA 0.220 4.560 4.340 -0.000 0.000 0.258 89 L C 1.214 178.112 176.870 0.046 0.000 1.088 89 L CA -0.290 54.586 54.840 0.060 0.000 0.975 89 L CB 0.903 43.017 42.059 0.091 0.000 1.341 89 L HN 0.729 nan 8.230 nan 0.000 0.431 90 K N 2.110 122.530 120.400 0.033 0.000 2.015 90 K HA -0.269 4.051 4.320 -0.000 0.000 0.216 90 K C 2.021 178.635 176.600 0.022 0.000 1.052 90 K CA 2.144 58.446 56.287 0.025 0.000 0.937 90 K CB 0.080 32.591 32.500 0.019 0.000 0.719 90 K HN 0.691 nan 8.250 nan 0.000 0.446 91 A N 1.011 123.843 122.820 0.020 0.000 1.940 91 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 91 A C 1.670 179.262 177.584 0.014 0.000 1.176 91 A CA 1.892 53.938 52.037 0.015 0.000 0.631 91 A CB -0.430 18.577 19.000 0.013 0.000 0.814 91 A HN 0.516 nan 8.150 nan 0.000 0.446 92 E N -0.667 119.545 120.200 0.020 0.000 2.481 92 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 92 E C -0.375 176.237 176.600 0.019 0.000 1.047 92 E CA 0.146 56.554 56.400 0.014 0.000 0.867 92 E CB -0.058 29.653 29.700 0.018 0.000 0.858 92 E HN 0.550 nan 8.360 nan 0.000 0.513 93 K N 0.698 121.115 120.400 0.027 0.000 3.150 93 K HA -0.240 4.080 4.320 -0.000 0.000 0.267 93 K C -0.495 176.133 176.600 0.047 0.000 1.028 93 K CA 0.687 56.993 56.287 0.031 0.000 0.753 93 K CB -1.627 30.886 32.500 0.021 0.000 1.288 93 K HN 0.289 nan 8.250 nan 0.000 0.473 94 R N -2.591 117.950 120.500 0.068 0.000 2.692 94 R HA 0.595 4.935 4.340 -0.000 0.000 0.269 94 R C -1.214 175.164 176.300 0.130 0.000 1.030 94 R CA -1.252 54.912 56.100 0.108 0.000 0.882 94 R CB 1.297 31.677 30.300 0.133 0.000 1.250 94 R HN -0.071 nan 8.270 nan 0.000 0.465 95 V N 1.659 121.656 119.914 0.139 0.000 2.427 95 V HA 0.501 4.621 4.120 -0.000 0.000 0.286 95 V C -0.015 176.137 176.094 0.096 0.000 1.034 95 V CA -0.715 61.644 62.300 0.097 0.000 0.893 95 V CB 1.444 33.303 31.823 0.060 0.000 0.982 95 V HN 0.677 nan 8.190 nan 0.000 0.452 96 R N 4.529 125.037 120.500 0.013 0.000 2.393 96 R HA 0.738 5.078 4.340 -0.000 0.000 0.310 96 R C -1.433 174.736 176.300 -0.217 0.000 0.968 96 R CA -0.562 55.404 56.100 -0.223 0.000 0.867 96 R CB 1.218 31.433 30.300 -0.142 0.000 1.124 96 R HN 0.698 nan 8.270 nan 0.000 0.450 97 I N 3.106 123.484 120.570 -0.319 0.000 2.465 97 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 97 I C -0.576 175.421 176.117 -0.201 0.000 1.014 97 I CA -0.594 60.593 61.300 -0.188 0.000 1.093 97 I CB 2.232 40.154 38.000 -0.131 0.000 1.267 97 I HN 0.588 nan 8.210 nan 0.000 0.431 98 E N 4.573 124.701 120.200 -0.119 0.000 2.317 98 E HA 0.845 5.195 4.350 -0.000 0.000 0.270 98 E C -1.250 175.323 176.600 -0.044 0.000 0.885 98 E CA -1.065 55.285 56.400 -0.084 0.000 0.760 98 E CB 2.734 32.395 29.700 -0.066 0.000 1.227 98 E HN 0.638 nan 8.360 nan 0.000 0.434 99 A N 1.630 124.437 122.820 -0.022 0.000 2.455 99 A HA 0.684 5.004 4.320 -0.000 0.000 0.300 99 A C -0.964 176.629 177.584 0.015 0.000 1.040 99 A CA -0.611 51.422 52.037 -0.005 0.000 0.697 99 A CB 1.985 20.982 19.000 -0.005 0.000 1.265 99 A HN 0.417 nan 8.150 nan 0.000 0.407 100 T N 1.606 116.170 114.554 0.017 0.000 2.841 100 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 100 T C -0.849 173.870 174.700 0.032 0.000 0.991 100 T CA -0.290 61.830 62.100 0.033 0.000 0.966 100 T CB 1.278 70.161 68.868 0.024 0.000 0.962 100 T HN 0.607 nan 8.240 nan 0.000 0.438 101 V N 4.179 124.119 119.914 0.043 0.000 2.680 101 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 101 V C -0.278 175.847 176.094 0.052 0.000 1.052 101 V CA -0.902 61.422 62.300 0.040 0.000 0.908 101 V CB 2.096 33.941 31.823 0.035 0.000 1.001 101 V HN 0.738 nan 8.190 nan 0.000 0.431 102 K N 1.500 121.929 120.400 0.049 0.000 2.443 102 K HA 0.883 5.203 4.320 -0.000 0.000 0.251 102 K C -0.769 175.874 176.600 0.072 0.000 0.972 102 K CA -0.686 55.640 56.287 0.065 0.000 0.833 102 K CB 2.450 34.981 32.500 0.052 0.000 1.317 102 K HN 0.759 nan 8.250 nan 0.000 0.441 103 T N 0.101 114.717 114.554 0.104 0.000 2.663 103 T HA 0.278 4.628 4.350 -0.000 0.000 0.305 103 T C -2.135 172.653 174.700 0.148 0.000 1.660 103 T CA -0.906 61.255 62.100 0.103 0.000 0.976 103 T CB 1.019 69.923 68.868 0.060 0.000 1.705 103 T HN 0.529 nan 8.240 nan 0.000 0.494 104 K N 1.501 121.957 120.400 0.095 0.000 2.535 104 K HA 0.828 5.148 4.320 -0.000 0.000 0.253 104 K C -0.683 175.894 176.600 -0.038 0.000 0.953 104 K CA -0.787 55.504 56.287 0.008 0.000 0.863 104 K CB 1.732 34.209 32.500 -0.039 0.000 1.111 104 K HN 0.797 nan 8.250 nan 0.000 0.431 105 A N 2.053 124.837 122.820 -0.058 0.000 2.493 105 A HA 0.368 4.688 4.320 -0.000 0.000 0.300 105 A C -0.764 176.770 177.584 -0.082 0.000 1.152 105 A CA -0.769 51.231 52.037 -0.063 0.000 0.643 105 A CB 0.687 19.663 19.000 -0.040 0.000 1.316 105 A HN 0.585 nan 8.150 nan 0.000 0.469 106 E N 0.159 120.302 120.200 -0.095 0.000 2.479 106 E HA 0.204 4.554 4.350 -0.000 0.000 0.193 106 E C 0.300 176.814 176.600 -0.143 0.000 1.049 106 E CA 1.061 57.393 56.400 -0.113 0.000 0.870 106 E CB 0.291 29.921 29.700 -0.116 0.000 0.944 106 E HN 0.719 nan 8.360 nan 0.000 0.492 107 T N -2.722 111.744 114.554 -0.146 0.000 2.896 107 T HA 0.676 5.026 4.350 -0.000 0.000 0.297 107 T C 0.534 175.189 174.700 -0.075 0.000 1.108 107 T CA -0.775 61.233 62.100 -0.152 0.000 1.004 107 T CB 1.713 70.415 68.868 -0.277 0.000 1.159 107 T HN 0.017 nan 8.240 nan 0.000 0.499 108 G N -0.311 108.457 108.800 -0.054 0.000 2.651 108 G HA2 0.467 4.427 3.960 -0.000 0.000 0.260 108 G HA3 0.467 4.427 3.960 -0.000 0.000 0.260 108 G C 0.555 175.451 174.900 -0.007 0.000 1.216 108 G CA -0.270 44.815 45.100 -0.024 0.000 0.913 108 G HN 1.539 nan 8.290 nan 0.000 0.535 109 V N -2.246 117.673 119.914 0.008 0.000 3.006 109 V HA 0.317 4.437 4.120 -0.000 0.000 0.357 109 V C 1.090 177.192 176.094 0.014 0.000 1.377 109 V CA -0.141 62.170 62.300 0.018 0.000 1.198 109 V CB -0.005 31.837 31.823 0.031 0.000 1.216 109 V HN 0.567 nan 8.190 nan 0.000 0.520 110 E N 0.677 120.874 120.200 -0.004 0.000 2.110 110 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 110 E C 1.982 178.577 176.600 -0.008 0.000 0.988 110 E CA 1.707 58.098 56.400 -0.015 0.000 0.804 110 E CB -0.242 29.422 29.700 -0.060 0.000 0.745 110 E HN 0.427 nan 8.360 nan 0.000 0.458 111 M N 0.307 119.904 119.600 -0.006 0.000 2.175 111 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 111 M C 1.784 178.088 176.300 0.006 0.000 1.063 111 M CA 1.379 56.678 55.300 -0.001 0.000 1.119 111 M CB -0.688 31.913 32.600 0.003 0.000 1.377 111 M HN 0.004 nan 8.290 nan 0.000 0.415 112 E N 0.611 120.818 120.200 0.013 0.000 2.072 112 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 112 E C 2.149 178.757 176.600 0.015 0.000 0.985 112 E CA 1.611 58.020 56.400 0.015 0.000 0.801 112 E CB -0.389 29.324 29.700 0.020 0.000 0.750 112 E HN 0.491 nan 8.360 nan 0.000 0.452 113 A N 0.528 123.359 122.820 0.018 0.000 1.873 113 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 113 A C 2.094 179.687 177.584 0.014 0.000 1.186 113 A CA 1.395 53.444 52.037 0.021 0.000 0.616 113 A CB -0.339 18.683 19.000 0.037 0.000 0.823 113 A HN 0.123 nan 8.150 nan 0.000 0.442 114 M N -0.306 119.301 119.600 0.011 0.000 2.117 114 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 114 M C 2.196 178.498 176.300 0.003 0.000 1.065 114 M CA 2.040 57.344 55.300 0.007 0.000 1.114 114 M CB -1.844 30.756 32.600 0.001 0.000 1.361 114 M HN 0.444 nan 8.290 nan 0.000 0.408 115 T N 1.088 115.643 114.554 0.003 0.000 2.821 115 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 115 T C 1.926 176.627 174.700 0.002 0.000 1.046 115 T CA 1.473 63.574 62.100 0.002 0.000 1.139 115 T CB -0.312 68.558 68.868 0.003 0.000 0.871 115 T HN 0.475 nan 8.240 nan 0.000 0.454 116 A N 0.732 123.553 122.820 0.003 0.000 1.883 116 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 116 A C 2.702 180.283 177.584 -0.005 0.000 1.186 116 A CA 1.659 53.697 52.037 0.001 0.000 0.624 116 A CB -1.339 17.663 19.000 0.002 0.000 0.822 116 A HN 0.632 nan 8.150 nan 0.000 0.444 117 C N -1.176 118.118 119.300 -0.010 0.000 2.446 117 C HA 0.114 4.574 4.460 -0.000 0.000 0.277 117 C C 3.337 178.318 174.990 -0.014 0.000 1.275 117 C CA 0.652 59.656 59.018 -0.023 0.000 1.727 117 C CB -1.349 26.371 27.740 -0.033 0.000 2.010 117 C HN 0.707 nan 8.230 nan 0.000 0.486 118 A N 0.298 123.115 122.820 -0.005 0.000 1.902 118 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 118 A C 2.240 179.826 177.584 0.004 0.000 1.181 118 A CA 2.179 54.216 52.037 -0.000 0.000 0.623 118 A CB -0.684 18.316 19.000 -0.001 0.000 0.818 118 A HN 0.383 nan 8.150 nan 0.000 0.443 119 V N -0.422 119.494 119.914 0.005 0.000 2.667 119 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 119 V C 2.935 179.038 176.094 0.016 0.000 1.065 119 V CA 1.516 63.823 62.300 0.011 0.000 1.083 119 V CB -0.939 30.890 31.823 0.009 0.000 0.692 119 V HN 0.606 nan 8.190 nan 0.000 0.468 120 A N 0.244 123.069 122.820 0.009 0.000 1.898 120 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 120 A C 2.434 180.031 177.584 0.021 0.000 1.181 120 A CA 1.847 53.889 52.037 0.009 0.000 0.620 120 A CB -0.668 18.328 19.000 -0.006 0.000 0.819 120 A HN 0.524 nan 8.150 nan 0.000 0.442 121 A N -0.112 122.720 122.820 0.019 0.000 1.877 121 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 121 A C 2.144 179.772 177.584 0.075 0.000 1.186 121 A CA 1.503 53.563 52.037 0.039 0.000 0.620 121 A CB -0.674 18.342 19.000 0.028 0.000 0.822 121 A HN 0.463 nan 8.150 nan 0.000 0.443 122 L N -0.637 120.621 121.223 0.057 0.000 2.127 122 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 122 L C 2.670 179.621 176.870 0.134 0.000 1.089 122 L CA 1.696 56.586 54.840 0.083 0.000 0.757 122 L CB -0.666 41.417 42.059 0.040 0.000 0.899 122 L HN 0.360 nan 8.230 nan 0.000 0.434 123 T N -1.094 113.511 114.554 0.085 0.000 2.896 123 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 123 T C 2.007 176.749 174.700 0.069 0.000 1.050 123 T CA 0.860 63.001 62.100 0.069 0.000 1.140 123 T CB -0.003 68.889 68.868 0.039 0.000 0.877 123 T HN 0.043 nan 8.240 nan 0.000 0.457 124 V N 0.754 120.713 119.914 0.076 0.000 2.343 124 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 124 V C 2.011 178.153 176.094 0.079 0.000 1.051 124 V CA 1.614 63.953 62.300 0.064 0.000 1.036 124 V CB -0.684 31.180 31.823 0.069 0.000 0.654 124 V HN 0.513 nan 8.190 nan 0.000 0.451 125 Y N 1.483 121.791 120.300 0.012 0.000 2.145 125 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 125 Y C 2.359 178.265 175.900 0.010 0.000 1.145 125 Y CA 2.245 60.353 58.100 0.013 0.000 1.148 125 Y CB -0.451 38.018 38.460 0.015 0.000 0.981 125 Y HN 0.430 nan 8.280 nan 0.000 0.507 126 D N -0.685 119.747 120.400 0.054 0.000 2.144 126 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 126 D C 1.800 178.050 176.300 -0.083 0.000 0.984 126 D CA 1.607 55.592 54.000 -0.025 0.000 0.834 126 D CB -0.071 40.761 40.800 0.053 0.000 0.955 126 D HN 0.263 nan 8.370 nan 0.000 0.465 127 M N -0.464 119.105 119.600 -0.052 0.000 2.562 127 M HA 0.105 4.585 4.480 -0.000 0.000 0.257 127 M C 1.213 177.467 176.300 -0.075 0.000 1.099 127 M CA 0.691 55.962 55.300 -0.048 0.000 1.099 127 M CB -0.012 32.576 32.600 -0.019 0.000 1.427 127 M HN 0.195 nan 8.290 nan 0.000 0.489 128 L N -0.602 120.544 121.223 -0.128 0.000 3.039 128 L HA 0.073 4.413 4.340 -0.000 0.000 0.269 128 L C 1.932 178.674 176.870 -0.213 0.000 1.169 128 L CA -0.057 54.705 54.840 -0.131 0.000 0.986 128 L CB 0.083 42.093 42.059 -0.082 0.000 1.377 128 L HN 0.236 nan 8.230 nan 0.000 0.575 129 K N 1.056 121.228 120.400 -0.381 0.000 2.280 129 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 129 K C 1.766 178.236 176.600 -0.217 0.000 1.047 129 K CA 1.310 57.318 56.287 -0.465 0.000 0.942 129 K CB -0.216 31.817 32.500 -0.779 0.000 0.739 129 K HN 0.179 nan 8.250 nan 0.000 0.457 130 A N 1.367 124.097 122.820 -0.150 0.000 2.067 130 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 130 A C 2.335 179.879 177.584 -0.066 0.000 1.158 130 A CA 1.451 53.436 52.037 -0.086 0.000 0.661 130 A CB -0.469 18.492 19.000 -0.064 0.000 0.801 130 A HN 0.519 nan 8.150 nan 0.000 0.452 131 A N -1.598 121.178 122.820 -0.073 0.000 1.943 131 A HA 0.422 4.742 4.320 -0.000 0.000 0.213 131 A C 0.924 178.484 177.584 -0.040 0.000 1.181 131 A CA 1.087 53.096 52.037 -0.047 0.000 0.653 131 A CB 0.125 19.100 19.000 -0.041 0.000 0.833 131 A HN 0.392 nan 8.150 nan 0.000 0.451 132 S N -0.999 114.666 115.700 -0.058 0.000 2.689 132 S HA 0.297 4.767 4.470 -0.000 0.000 0.274 132 S C -0.221 174.356 174.600 -0.039 0.000 1.176 132 S CA -0.670 57.513 58.200 -0.028 0.000 1.014 132 S CB 1.684 64.882 63.200 -0.003 0.000 1.071 132 S HN 0.382 nan 8.310 nan 0.000 0.478 133 K N 1.305 121.708 120.400 0.005 0.000 2.459 133 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 133 K C 1.698 178.419 176.600 0.201 0.000 1.030 133 K CA 0.476 56.808 56.287 0.074 0.000 1.026 133 K CB 0.080 32.629 32.500 0.081 0.000 0.809 133 K HN 0.669 nan 8.250 nan 0.000 0.504 134 G N 1.195 110.072 108.800 0.130 0.000 2.985 134 G HA2 0.044 4.004 3.960 -0.000 0.000 0.209 134 G HA3 0.044 4.004 3.960 -0.000 0.000 0.209 134 G C 0.444 175.434 174.900 0.151 0.000 1.165 134 G CA -0.310 44.865 45.100 0.125 0.000 0.776 134 G HN 0.047 nan 8.290 nan 0.000 0.541 135 L N 1.032 122.385 121.223 0.217 0.000 2.543 135 L HA 0.137 4.477 4.340 -0.000 0.000 0.285 135 L C -0.069 176.920 176.870 0.197 0.000 1.236 135 L CA -0.029 54.940 54.840 0.215 0.000 0.871 135 L CB 0.779 42.995 42.059 0.263 0.000 1.121 135 L HN -0.175 nan 8.230 nan 0.000 0.501 136 V N 4.520 124.505 119.914 0.118 0.000 2.555 136 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 136 V C 0.158 176.292 176.094 0.066 0.000 1.038 136 V CA -0.505 61.830 62.300 0.059 0.000 0.887 136 V CB 2.057 33.904 31.823 0.040 0.000 0.991 136 V HN 0.472 nan 8.190 nan 0.000 0.434 137 I N 4.458 125.043 120.570 0.026 0.000 2.342 137 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 137 I C 0.332 176.486 176.117 0.062 0.000 1.010 137 I CA 0.363 61.693 61.300 0.050 0.000 1.308 137 I CB 1.476 39.478 38.000 0.004 0.000 1.400 137 I HN 0.812 nan 8.210 nan 0.000 0.488 138 S N 5.191 120.963 115.700 0.120 0.000 2.569 138 S HA 0.427 4.897 4.470 -0.000 0.000 0.280 138 S C -0.537 174.187 174.600 0.207 0.000 1.111 138 S CA -0.686 57.584 58.200 0.118 0.000 0.887 138 S CB 2.150 65.394 63.200 0.074 0.000 1.095 138 S HN 0.577 nan 8.310 nan 0.000 0.476 139 Q N -0.150 119.742 119.800 0.154 0.000 2.463 139 Q HA -0.106 4.234 4.340 -0.000 0.000 0.299 139 Q C -0.631 175.497 176.000 0.213 0.000 1.353 139 Q CA 0.485 56.409 55.803 0.201 0.000 0.828 139 Q CB -2.273 26.625 28.738 0.266 0.000 1.157 139 Q HN 0.771 nan 8.270 nan 0.000 0.436 140 V N 1.907 121.895 119.914 0.123 0.000 2.439 140 V HA 0.349 4.469 4.120 -0.000 0.000 0.271 140 V C 0.989 177.133 176.094 0.083 0.000 1.040 140 V CA 0.554 62.902 62.300 0.080 0.000 1.002 140 V CB 0.575 32.424 31.823 0.043 0.000 1.000 140 V HN 0.425 nan 8.190 nan 0.000 0.477 141 R N 3.940 124.496 120.500 0.094 0.000 2.710 141 R HA 0.681 5.021 4.340 -0.000 0.000 0.270 141 R C -1.741 174.633 176.300 0.124 0.000 1.021 141 R CA -1.125 55.041 56.100 0.110 0.000 0.889 141 R CB 1.568 31.957 30.300 0.149 0.000 1.243 141 R HN 0.422 nan 8.270 nan 0.000 0.464 142 L N 1.946 123.257 121.223 0.147 0.000 2.371 142 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 142 L C 0.179 177.280 176.870 0.384 0.000 1.124 142 L CA -0.108 54.854 54.840 0.203 0.000 0.816 142 L CB 1.059 43.169 42.059 0.084 0.000 1.129 142 L HN 0.813 nan 8.230 nan 0.000 0.448 143 L N 3.556 124.982 121.223 0.339 0.000 2.577 143 L HA 0.293 4.633 4.340 -0.000 0.000 0.225 143 L C 0.072 177.137 176.870 0.324 0.000 1.053 143 L CA -0.159 54.845 54.840 0.275 0.000 0.866 143 L CB 0.096 42.251 42.059 0.160 0.000 1.132 143 L HN 0.621 nan 8.230 nan 0.000 0.486 144 H N 0.997 120.243 119.070 0.294 0.000 3.037 144 H HA 0.404 4.960 4.556 -0.000 0.000 0.336 144 H C -1.833 173.670 175.328 0.292 0.000 1.323 144 H CA -0.678 55.535 56.048 0.275 0.000 1.159 144 H CB 2.369 32.196 29.762 0.107 0.000 1.882 144 H HN 0.050 nan 8.280 nan 0.000 0.535 145 K N 2.136 122.258 120.400 -0.464 0.000 2.572 145 K HA 0.762 5.082 4.320 -0.000 0.000 0.263 145 K C -2.163 174.223 176.600 -0.356 0.000 0.932 145 K CA -0.777 55.377 56.287 -0.221 0.000 0.838 145 K CB 1.920 34.400 32.500 -0.034 0.000 1.366 145 K HN 0.604 nan 8.250 nan 0.000 0.425 146 A N 1.300 124.062 122.820 -0.098 0.000 2.539 146 A HA 0.980 5.300 4.320 -0.000 0.000 0.296 146 A C 0.019 177.633 177.584 0.050 0.000 1.073 146 A CA -0.402 51.637 52.037 0.004 0.000 0.700 146 A CB 1.331 20.412 19.000 0.136 0.000 1.296 146 A HN 1.839 nan 8.150 nan 0.000 0.405 147 G N -0.653 108.179 108.800 0.052 0.000 2.662 147 G HA2 0.618 4.578 3.960 -0.000 0.000 0.686 147 G HA3 0.618 4.578 3.960 -0.000 0.000 0.686 147 G C 0.946 175.854 174.900 0.015 0.000 1.271 147 G CA 0.523 45.652 45.100 0.047 0.000 0.816 147 G HN 3.136 nan 8.290 nan 0.000 0.608 148 G N -0.495 108.305 108.800 0.000 0.000 2.746 148 G HA2 0.193 4.153 3.960 -0.000 0.000 0.685 148 G HA3 0.193 4.153 3.960 -0.000 0.000 0.685 148 G C 0.789 175.683 174.900 -0.010 0.000 1.350 148 G CA 0.576 45.666 45.100 -0.017 0.000 0.837 148 G HN 1.628 nan 8.290 nan 0.000 0.564 149 K N -0.337 120.053 120.400 -0.018 0.000 2.063 149 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 149 K C 2.571 179.169 176.600 -0.002 0.000 1.048 149 K CA 2.005 58.285 56.287 -0.011 0.000 0.928 149 K CB -0.353 32.137 32.500 -0.017 0.000 0.713 149 K HN 0.419 nan 8.250 nan 0.000 0.442 150 S N 0.233 115.929 115.700 -0.007 0.000 2.547 150 S HA 0.069 4.539 4.470 -0.000 0.000 0.235 150 S C 0.674 175.294 174.600 0.032 0.000 0.980 150 S CA 0.515 58.719 58.200 0.006 0.000 0.941 150 S CB -0.265 62.925 63.200 -0.016 0.000 0.763 150 S HN 0.711 nan 8.310 nan 0.000 0.532 151 G N 1.588 110.405 108.800 0.028 0.000 2.796 151 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 151 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 151 G C -0.441 174.493 174.900 0.058 0.000 1.381 151 G CA -0.421 44.705 45.100 0.043 0.000 0.867 151 G HN 0.419 nan 8.290 nan 0.000 0.552 152 E N -1.123 119.113 120.200 0.060 0.000 2.415 152 E HA 0.407 4.757 4.350 -0.000 0.000 0.262 152 E C -0.437 176.224 176.600 0.103 0.000 1.038 152 E CA -0.194 56.233 56.400 0.045 0.000 0.921 152 E CB 0.457 30.200 29.700 0.071 0.000 0.950 152 E HN 0.681 nan 8.360 nan 0.000 0.438 153 W N 3.643 124.823 121.300 -0.200 0.000 3.138 153 W HA 0.458 5.118 4.660 -0.000 0.000 0.331 153 W C -1.484 174.956 176.519 -0.132 0.000 1.166 153 W CA -0.826 56.440 57.345 -0.131 0.000 1.212 153 W CB 1.316 30.709 29.460 -0.113 0.000 1.399 153 W HN 0.437 nan 8.180 nan 0.000 0.514 154 R N 4.982 124.974 120.500 -0.846 0.000 2.522 154 R HA 0.376 4.715 4.340 -0.000 0.000 0.283 154 R C 0.118 175.709 176.300 -1.180 0.000 1.074 154 R CA -0.892 54.790 56.100 -0.697 0.000 0.925 154 R CB 1.745 31.935 30.300 -0.183 0.000 1.205 154 R HN 0.789 nan 8.270 nan 0.000 0.436 155 R N 0.000 119.873 120.500 -1.045 0.000 2.786 155 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 155 R CA 0.000 55.718 56.100 -0.637 0.000 0.921 155 R CB 0.000 30.215 30.300 -0.141 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535