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 3mha_1_B DATA FIRST_RESID 34 DATA SEQUENCE HHGPLPDAKP LVEEATAQTK ALKSAHMVLT VNGKIPGLSL KTLSGDLTTN DATA SEQUENCE PTAATGNVKL TLGGSDIDAD FVVFDGILYA TLTPNQWSDF GPAADIYDPA DATA SEQUENCE QVLNPDTGLA NVLANFADAK AEGRDTINGQ NTIRISGKVS AQAVNQIAPP DATA SEQUENCE FNATQPVPAT VWIQETGDHQ LAQAQLDRGS GNSVQMTLSK WGEKV 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 34 H HA 0.000 nan 4.556 nan 0.000 0.296 34 H C 0.000 175.239 175.328 -0.149 0.000 0.993 34 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 34 H CB 0.000 29.771 29.762 0.015 0.000 1.292 35 H N -0.064 119.094 119.070 0.147 0.000 2.665 35 H HA 0.283 4.886 4.556 0.079 0.000 0.248 35 H C 0.749 176.119 175.328 0.070 0.000 1.175 35 H CA 0.389 56.487 56.048 0.082 0.000 0.952 35 H CB 0.676 30.468 29.762 0.049 0.000 1.883 35 H HN 0.704 nan 8.280 nan 0.000 0.623 36 G N 1.562 110.450 108.800 0.147 0.000 2.525 36 G HA2 0.203 4.211 3.960 0.079 0.000 0.276 36 G HA3 0.203 4.211 3.960 0.079 0.000 0.276 36 G C -1.886 173.058 174.900 0.074 0.000 1.388 36 G CA -0.739 44.421 45.100 0.100 0.000 1.050 36 G HN 0.054 nan 8.290 nan 0.000 0.520 37 P HA 0.178 nan 4.420 nan 0.000 0.269 37 P C -0.364 176.954 177.300 0.029 0.000 1.211 37 P CA -0.007 63.114 63.100 0.036 0.000 0.781 37 P CB 0.455 32.170 31.700 0.024 0.000 0.877 38 L N 3.197 124.433 121.223 0.022 0.000 2.357 38 L HA 0.424 4.812 4.340 0.079 0.000 0.273 38 L C -1.460 175.412 176.870 0.003 0.000 1.080 38 L CA -1.900 52.948 54.840 0.013 0.000 0.803 38 L CB 0.447 42.512 42.059 0.011 0.000 1.174 38 L HN 0.376 nan 8.230 nan 0.000 0.443 39 P HA 0.052 nan 4.420 nan 0.000 0.274 39 P C -1.054 176.234 177.300 -0.020 0.000 1.256 39 P CA -0.508 62.583 63.100 -0.015 0.000 0.795 39 P CB 0.595 32.279 31.700 -0.027 0.000 1.038 40 D N -0.392 119.993 120.400 -0.025 0.000 2.390 40 D HA 0.151 4.839 4.640 0.079 0.000 0.249 40 D C 1.126 177.408 176.300 -0.030 0.000 1.144 40 D CA -0.036 53.950 54.000 -0.023 0.000 0.880 40 D CB 1.293 42.079 40.800 -0.024 0.000 1.182 40 D HN 0.329 nan 8.370 nan 0.000 0.451 41 A N 5.597 128.407 122.820 -0.017 0.000 1.930 41 A HA -0.156 4.212 4.320 0.079 0.000 0.217 41 A C 1.992 179.572 177.584 -0.008 0.000 1.175 41 A CA 0.952 52.982 52.037 -0.011 0.000 0.627 41 A CB -0.179 18.833 19.000 0.020 0.000 0.815 41 A HN 0.543 nan 8.150 nan 0.000 0.443 42 K N -0.302 120.097 120.400 -0.001 0.000 2.009 42 K HA -0.122 4.245 4.320 0.079 0.000 0.210 42 K C -0.449 176.137 176.600 -0.024 0.000 1.049 42 K CA 1.830 58.119 56.287 0.002 0.000 0.929 42 K CB -1.928 30.573 32.500 0.001 0.000 0.714 42 K HN 0.347 nan 8.250 nan 0.000 0.440 43 P HA -0.095 nan 4.420 nan 0.000 0.219 43 P C 1.537 178.770 177.300 -0.112 0.000 1.150 43 P CA 0.615 63.674 63.100 -0.069 0.000 0.814 43 P CB 0.073 31.729 31.700 -0.074 0.000 0.787 44 L N -0.548 120.599 121.223 -0.126 0.000 2.027 44 L HA -0.090 4.297 4.340 0.079 0.000 0.206 44 L C 2.212 179.008 176.870 -0.124 0.000 1.074 44 L CA 1.710 56.444 54.840 -0.177 0.000 0.745 44 L CB -1.220 40.751 42.059 -0.145 0.000 0.898 44 L HN -0.201 nan 8.230 nan 0.000 0.433 45 V N -0.527 119.338 119.914 -0.082 0.000 2.469 45 V HA -0.288 3.879 4.120 0.079 0.000 0.251 45 V C 2.499 178.561 176.094 -0.053 0.000 1.064 45 V CA 1.747 64.003 62.300 -0.073 0.000 1.066 45 V CB -0.526 31.284 31.823 -0.021 0.000 0.667 45 V HN 0.445 nan 8.190 nan 0.000 0.461 46 E N 0.017 120.190 120.200 -0.045 0.000 2.072 46 E HA -0.197 4.201 4.350 0.079 0.000 0.191 46 E C 2.255 178.829 176.600 -0.043 0.000 0.985 46 E CA 1.387 57.766 56.400 -0.035 0.000 0.801 46 E CB -0.142 29.539 29.700 -0.032 0.000 0.750 46 E HN 0.678 nan 8.360 nan 0.000 0.452 47 E N 0.072 120.229 120.200 -0.072 0.000 2.106 47 E HA -0.149 4.248 4.350 0.079 0.000 0.192 47 E C 2.017 178.599 176.600 -0.030 0.000 0.984 47 E CA 0.865 57.230 56.400 -0.058 0.000 0.806 47 E CB -0.119 29.507 29.700 -0.123 0.000 0.750 47 E HN 0.264 nan 8.360 nan 0.000 0.458 48 A N 0.963 123.756 122.820 -0.045 0.000 1.902 48 A HA -0.196 4.172 4.320 0.079 0.000 0.217 48 A C 2.362 179.928 177.584 -0.029 0.000 1.181 48 A CA 1.942 53.957 52.037 -0.037 0.000 0.623 48 A CB -0.958 18.009 19.000 -0.056 0.000 0.818 48 A HN 0.201 nan 8.150 nan 0.000 0.443 49 T N 0.587 115.123 114.554 -0.029 0.000 2.652 49 T HA -0.091 4.306 4.350 0.079 0.000 0.267 49 T C 2.242 176.940 174.700 -0.004 0.000 1.039 49 T CA 1.877 63.970 62.100 -0.013 0.000 1.153 49 T CB -0.618 68.245 68.868 -0.007 0.000 0.863 49 T HN 0.617 nan 8.240 nan 0.000 0.428 50 A N 1.092 123.908 122.820 -0.007 0.000 1.908 50 A HA -0.178 4.190 4.320 0.079 0.000 0.218 50 A C 2.325 179.909 177.584 -0.001 0.000 1.181 50 A CA 1.893 53.929 52.037 -0.002 0.000 0.627 50 A CB -0.785 18.213 19.000 -0.003 0.000 0.818 50 A HN 0.393 nan 8.150 nan 0.000 0.445 51 Q N -0.510 119.285 119.800 -0.009 0.000 2.084 51 Q HA -0.101 4.287 4.340 0.079 0.000 0.202 51 Q C 2.060 178.057 176.000 -0.005 0.000 0.978 51 Q CA 2.361 58.151 55.803 -0.021 0.000 0.844 51 Q CB -0.769 27.937 28.738 -0.053 0.000 0.898 51 Q HN 0.609 nan 8.270 nan 0.000 0.426 52 T N 0.583 115.141 114.554 0.006 0.000 2.915 52 T HA -0.051 4.346 4.350 0.079 0.000 0.269 52 T C 1.398 176.125 174.700 0.045 0.000 1.071 52 T CA 0.898 63.022 62.100 0.041 0.000 1.132 52 T CB 0.002 68.897 68.868 0.044 0.000 0.878 52 T HN 0.229 nan 8.240 nan 0.000 0.479 53 K N 1.496 121.913 120.400 0.028 0.000 2.148 53 K HA 0.105 4.473 4.320 0.079 0.000 0.204 53 K C 2.368 178.987 176.600 0.030 0.000 1.050 53 K CA 1.073 57.376 56.287 0.027 0.000 0.942 53 K CB -0.244 32.267 32.500 0.018 0.000 0.724 53 K HN 0.336 nan 8.250 nan 0.000 0.446 54 A N 1.171 124.008 122.820 0.029 0.000 2.208 54 A HA 0.089 4.456 4.320 0.079 0.000 0.209 54 A C 1.023 178.635 177.584 0.046 0.000 1.161 54 A CA -0.018 52.037 52.037 0.030 0.000 0.782 54 A CB -0.196 18.815 19.000 0.019 0.000 0.816 54 A HN 0.116 nan 8.150 nan 0.000 0.477 55 L N 0.220 121.481 121.223 0.065 0.000 2.490 55 L HA 0.029 4.417 4.340 0.079 0.000 0.274 55 L C 1.623 178.540 176.870 0.079 0.000 1.201 55 L CA 0.098 54.996 54.840 0.098 0.000 0.869 55 L CB 0.751 42.896 42.059 0.143 0.000 1.123 55 L HN 0.380 nan 8.230 nan 0.000 0.484 56 K N 1.297 121.745 120.400 0.080 0.000 2.287 56 K HA 0.081 4.449 4.320 0.079 0.000 0.199 56 K C 0.275 176.912 176.600 0.062 0.000 1.061 56 K CA 0.496 56.820 56.287 0.061 0.000 0.976 56 K CB 0.605 33.135 32.500 0.051 0.000 0.898 56 K HN 0.736 nan 8.250 nan 0.000 0.492 57 S N -0.793 114.953 115.700 0.077 0.000 2.596 57 S HA 0.820 5.337 4.470 0.079 0.000 0.270 57 S C -1.251 173.382 174.600 0.055 0.000 1.155 57 S CA -0.592 57.642 58.200 0.057 0.000 0.827 57 S CB 2.197 65.422 63.200 0.042 0.000 1.130 57 S HN 0.246 nan 8.310 nan 0.000 0.467 58 A N 0.953 123.772 122.820 -0.000 0.000 2.583 58 A HA 0.628 4.996 4.320 0.079 0.000 0.292 58 A C -1.540 175.995 177.584 -0.080 0.000 1.045 58 A CA -0.702 51.275 52.037 -0.100 0.000 0.672 58 A CB 0.646 19.561 19.000 -0.142 0.000 1.283 58 A HN 1.060 nan 8.150 nan 0.000 0.419 59 H N 1.775 120.701 119.070 -0.239 0.000 2.487 59 H HA 0.715 5.318 4.556 0.079 0.000 0.333 59 H C -0.872 174.356 175.328 -0.166 0.000 1.114 59 H CA -0.024 55.922 56.048 -0.170 0.000 1.310 59 H CB 1.190 30.843 29.762 -0.181 0.000 1.462 59 H HN 0.786 nan 8.280 nan 0.000 0.516 60 M N 5.190 124.473 119.600 -0.528 0.000 2.386 60 M HA 0.326 4.854 4.480 0.079 0.000 0.293 60 M C -2.044 174.089 176.300 -0.278 0.000 1.120 60 M CA -0.858 54.283 55.300 -0.265 0.000 0.909 60 M CB 1.690 34.217 32.600 -0.122 0.000 1.661 60 M HN 0.267 nan 8.290 nan 0.000 0.452 61 V N 5.250 125.110 119.914 -0.091 0.000 2.409 61 V HA 0.526 4.693 4.120 0.079 0.000 0.291 61 V C -1.030 175.060 176.094 -0.006 0.000 1.020 61 V CA -0.755 61.529 62.300 -0.027 0.000 0.848 61 V CB 1.595 33.433 31.823 0.024 0.000 0.990 61 V HN 0.776 nan 8.190 nan 0.000 0.430 62 L N 5.771 126.999 121.223 0.008 0.000 2.313 62 L HA 0.893 5.280 4.340 0.079 0.000 0.283 62 L C 0.117 176.988 176.870 0.002 0.000 1.013 62 L CA 0.337 55.184 54.840 0.011 0.000 0.816 62 L CB 2.037 44.109 42.059 0.022 0.000 1.236 62 L HN 0.858 nan 8.230 nan 0.000 0.419 63 T N 2.136 116.690 114.554 -0.000 0.000 2.886 63 T HA 0.641 5.038 4.350 0.079 0.000 0.292 63 T C -0.875 173.827 174.700 0.002 0.000 1.012 63 T CA -0.735 61.363 62.100 -0.002 0.000 0.982 63 T CB 1.504 70.370 68.868 -0.003 0.000 1.018 63 T HN 0.475 nan 8.240 nan 0.000 0.451 64 V N 3.259 123.171 119.914 -0.004 0.000 2.472 64 V HA 0.571 4.739 4.120 0.079 0.000 0.290 64 V C -0.874 175.224 176.094 0.007 0.000 1.037 64 V CA -0.763 61.538 62.300 0.002 0.000 0.908 64 V CB 1.507 33.321 31.823 -0.015 0.000 0.985 64 V HN 0.976 nan 8.190 nan 0.000 0.454 65 N N 3.735 122.446 118.700 0.019 0.000 2.319 65 N HA 0.660 5.447 4.740 0.079 0.000 0.305 65 N C 0.458 175.975 175.510 0.013 0.000 1.103 65 N CA 0.499 53.560 53.050 0.018 0.000 0.815 65 N CB 1.845 40.350 38.487 0.030 0.000 1.288 65 N HN 1.031 nan 8.380 nan 0.000 0.493 66 G N 1.644 110.448 108.800 0.007 0.000 2.622 66 G HA2 -0.321 3.686 3.960 0.079 0.000 0.307 66 G HA3 -0.321 3.686 3.960 0.079 0.000 0.307 66 G C -0.904 173.989 174.900 -0.011 0.000 1.226 66 G CA 0.650 45.750 45.100 -0.001 0.000 0.997 66 G HN 0.608 nan 8.290 nan 0.000 0.551 67 K N -1.009 119.379 120.400 -0.020 0.000 2.550 67 K HA 0.676 5.044 4.320 0.079 0.000 0.252 67 K C -0.847 175.723 176.600 -0.051 0.000 0.943 67 K CA -0.592 55.676 56.287 -0.032 0.000 0.806 67 K CB 2.227 34.708 32.500 -0.031 0.000 1.289 67 K HN 0.512 nan 8.250 nan 0.000 0.435 68 I N 3.816 124.348 120.570 -0.063 0.000 2.566 68 I HA 0.330 4.548 4.170 0.079 0.000 0.303 68 I C -1.475 174.578 176.117 -0.107 0.000 0.983 68 I CA -2.239 58.998 61.300 -0.105 0.000 1.235 68 I CB 1.323 39.260 38.000 -0.104 0.000 1.386 68 I HN 0.582 nan 8.210 nan 0.000 0.494 69 P HA 0.152 nan 4.420 nan 0.000 0.263 69 P C 0.244 177.490 177.300 -0.089 0.000 1.386 69 P CA 0.523 63.558 63.100 -0.108 0.000 0.797 69 P CB 0.140 31.763 31.700 -0.128 0.000 1.381 70 G N 0.654 109.402 108.800 -0.086 0.000 3.125 70 G HA2 0.175 4.182 3.960 0.079 0.000 0.136 70 G HA3 0.175 4.182 3.960 0.079 0.000 0.136 70 G C -0.356 174.503 174.900 -0.069 0.000 1.411 70 G CA -0.381 44.678 45.100 -0.068 0.000 1.130 70 G HN 0.245 nan 8.290 nan 0.000 0.701 71 L N 2.582 123.757 121.223 -0.079 0.000 2.737 71 L HA 0.333 4.721 4.340 0.079 0.000 0.275 71 L C 1.001 177.821 176.870 -0.084 0.000 1.179 71 L CA 0.736 55.516 54.840 -0.099 0.000 0.970 71 L CB 0.149 42.127 42.059 -0.134 0.000 1.268 71 L HN 0.166 nan 8.230 nan 0.000 0.485 72 S N 3.089 118.741 115.700 -0.080 0.000 2.603 72 S HA 0.260 4.777 4.470 0.079 0.000 0.220 72 S C 0.577 175.139 174.600 -0.064 0.000 0.967 72 S CA -0.026 58.136 58.200 -0.064 0.000 0.920 72 S CB -0.777 62.389 63.200 -0.057 0.000 0.773 72 S HN 0.678 nan 8.310 nan 0.000 0.529 73 L N -0.693 120.481 121.223 -0.082 0.000 2.418 73 L HA 0.525 4.913 4.340 0.079 0.000 0.265 73 L C 0.751 177.588 176.870 -0.055 0.000 1.143 73 L CA -0.263 54.533 54.840 -0.073 0.000 0.809 73 L CB 0.599 42.598 42.059 -0.099 0.000 1.124 73 L HN -0.260 nan 8.230 nan 0.000 0.456 74 K N 0.420 120.799 120.400 -0.036 0.000 2.262 74 K HA 0.200 4.567 4.320 0.079 0.000 0.200 74 K C 0.044 176.634 176.600 -0.017 0.000 1.058 74 K CA 1.018 57.291 56.287 -0.024 0.000 0.974 74 K CB 0.388 32.879 32.500 -0.015 0.000 0.910 74 K HN 0.950 nan 8.250 nan 0.000 0.484 75 T N -1.176 113.372 114.554 -0.010 0.000 2.868 75 T HA 0.625 5.022 4.350 0.079 0.000 0.306 75 T C -1.340 173.372 174.700 0.020 0.000 1.224 75 T CA -0.925 61.177 62.100 0.003 0.000 1.012 75 T CB 1.857 70.733 68.868 0.014 0.000 1.221 75 T HN 0.066 nan 8.240 nan 0.000 0.499 76 L N 0.691 121.936 121.223 0.037 0.000 2.482 76 L HA 0.795 5.182 4.340 0.079 0.000 0.263 76 L C -1.377 175.548 176.870 0.092 0.000 0.957 76 L CA -0.312 54.580 54.840 0.087 0.000 0.836 76 L CB 2.263 44.363 42.059 0.069 0.000 1.324 76 L HN 0.906 nan 8.230 nan 0.000 0.406 77 S N 2.007 117.788 115.700 0.135 0.000 2.521 77 S HA 0.974 5.492 4.470 0.079 0.000 0.295 77 S C -0.438 174.189 174.600 0.044 0.000 1.098 77 S CA -0.271 57.953 58.200 0.041 0.000 0.999 77 S CB 1.868 65.125 63.200 0.094 0.000 1.034 77 S HN 0.994 nan 8.310 nan 0.000 0.483 78 G N 1.178 109.858 108.800 -0.199 0.000 2.646 78 G HA2 0.570 4.577 3.960 0.079 0.000 0.291 78 G HA3 0.570 4.577 3.960 0.079 0.000 0.291 78 G C -2.373 172.376 174.900 -0.252 0.000 1.445 78 G CA -0.682 44.356 45.100 -0.104 0.000 0.814 78 G HN 0.529 nan 8.290 nan 0.000 0.495 79 D N 0.646 121.000 120.400 -0.077 0.000 2.308 79 D HA 0.507 5.194 4.640 0.079 0.000 0.242 79 D C -0.364 175.933 176.300 -0.005 0.000 1.059 79 D CA -0.019 53.972 54.000 -0.015 0.000 0.830 79 D CB 2.404 43.228 40.800 0.041 0.000 1.161 79 D HN 0.194 nan 8.370 nan 0.000 0.494 80 L N 1.119 122.342 121.223 -0.001 0.000 2.365 80 L HA 0.569 4.956 4.340 0.079 0.000 0.273 80 L C 0.313 177.196 176.870 0.022 0.000 1.000 80 L CA -0.556 54.295 54.840 0.018 0.000 0.819 80 L CB 2.295 44.361 42.059 0.012 0.000 1.284 80 L HN 0.198 nan 8.230 nan 0.000 0.418 81 T N 0.513 115.085 114.554 0.030 0.000 2.883 81 T HA 0.747 5.145 4.350 0.079 0.000 0.296 81 T C -0.934 173.788 174.700 0.037 0.000 1.117 81 T CA -0.302 61.817 62.100 0.032 0.000 1.006 81 T CB 2.020 70.903 68.868 0.026 0.000 1.191 81 T HN 0.776 nan 8.240 nan 0.000 0.508 82 T N 0.799 115.375 114.554 0.037 0.000 2.893 82 T HA 0.575 4.972 4.350 0.079 0.000 0.293 82 T C -0.863 173.859 174.700 0.035 0.000 1.027 82 T CA -0.872 61.249 62.100 0.036 0.000 0.988 82 T CB 1.007 69.896 68.868 0.034 0.000 1.043 82 T HN 0.716 nan 8.240 nan 0.000 0.461 83 N N 1.108 119.830 118.700 0.036 0.000 2.641 83 N HA -0.089 4.699 4.740 0.079 0.000 0.267 83 N C -2.752 172.777 175.510 0.033 0.000 1.087 83 N CA 0.193 53.263 53.050 0.033 0.000 0.731 83 N CB -1.335 37.168 38.487 0.027 0.000 0.886 83 N HN 0.649 nan 8.380 nan 0.000 0.547 84 P HA 0.226 nan 4.420 nan 0.000 0.280 84 P C -0.109 177.228 177.300 0.063 0.000 1.244 84 P CA 0.041 63.175 63.100 0.057 0.000 0.784 84 P CB 0.766 32.508 31.700 0.070 0.000 0.913 85 T N 1.923 116.519 114.554 0.070 0.000 2.771 85 T HA 0.647 5.045 4.350 0.079 0.000 0.291 85 T C -0.116 174.645 174.700 0.101 0.000 0.954 85 T CA -0.029 62.111 62.100 0.066 0.000 1.045 85 T CB 0.623 69.518 68.868 0.045 0.000 0.917 85 T HN 0.564 nan 8.240 nan 0.000 0.484 86 A N 2.015 124.888 122.820 0.088 0.000 2.610 86 A HA 0.928 5.296 4.320 0.079 0.000 0.291 86 A C -1.541 176.094 177.584 0.085 0.000 1.086 86 A CA -0.818 51.285 52.037 0.111 0.000 0.677 86 A CB 1.293 20.351 19.000 0.096 0.000 1.278 86 A HN 1.176 nan 8.150 nan 0.000 0.414 87 A N 0.146 123.030 122.820 0.108 0.000 2.547 87 A HA 0.947 5.314 4.320 0.079 0.000 0.297 87 A C -0.495 177.115 177.584 0.044 0.000 1.056 87 A CA 0.159 52.266 52.037 0.116 0.000 0.688 87 A CB 1.368 20.505 19.000 0.229 0.000 1.282 87 A HN 2.343 nan 8.150 nan 0.000 0.400 88 T N -0.956 113.518 114.554 -0.133 0.000 2.916 88 T HA 0.947 5.344 4.350 0.079 0.000 0.305 88 T C 0.014 174.312 174.700 -0.670 0.000 1.119 88 T CA -0.017 61.837 62.100 -0.410 0.000 1.008 88 T CB 1.593 70.340 68.868 -0.203 0.000 1.129 88 T HN 2.479 nan 8.240 nan 0.000 0.480 89 G N 1.630 109.768 108.800 -1.103 0.000 2.392 89 G HA2 0.528 4.536 3.960 0.079 0.000 0.260 89 G HA3 0.528 4.536 3.960 0.079 0.000 0.260 89 G C -2.164 172.481 174.900 -0.426 0.000 1.226 89 G CA -0.468 44.248 45.100 -0.640 0.000 0.913 89 G HN 1.249 nan 8.290 nan 0.000 0.483 90 N N -1.864 116.879 118.700 0.071 0.000 2.416 90 N HA 0.721 5.508 4.740 0.079 0.000 0.276 90 N C -1.490 174.223 175.510 0.338 0.000 1.261 90 N CA -0.817 52.374 53.050 0.236 0.000 0.790 90 N CB 2.716 41.263 38.487 0.099 0.000 1.554 90 N HN 1.053 nan 8.380 nan 0.000 0.481 91 V N -0.598 119.472 119.914 0.261 0.000 2.841 91 V HA 0.584 4.751 4.120 0.079 0.000 0.310 91 V C -1.351 174.785 176.094 0.070 0.000 1.090 91 V CA -0.833 61.555 62.300 0.147 0.000 0.930 91 V CB 1.939 33.814 31.823 0.085 0.000 1.014 91 V HN 0.856 nan 8.190 nan 0.000 0.425 92 K N 6.264 126.685 120.400 0.034 0.000 2.367 92 K HA 0.658 5.025 4.320 0.079 0.000 0.263 92 K C -1.543 175.051 176.600 -0.010 0.000 1.000 92 K CA -0.546 55.748 56.287 0.012 0.000 0.891 92 K CB 1.089 33.596 32.500 0.012 0.000 1.117 92 K HN 0.698 nan 8.250 nan 0.000 0.443 93 L N 2.350 123.563 121.223 -0.017 0.000 2.334 93 L HA 0.509 4.896 4.340 0.079 0.000 0.270 93 L C -0.229 176.625 176.870 -0.027 0.000 1.018 93 L CA -0.921 53.898 54.840 -0.034 0.000 0.811 93 L CB 2.194 44.225 42.059 -0.046 0.000 1.271 93 L HN 0.575 nan 8.230 nan 0.000 0.443 94 T N 1.980 116.514 114.554 -0.033 0.000 2.833 94 T HA 0.506 4.904 4.350 0.079 0.000 0.297 94 T C -0.467 174.217 174.700 -0.027 0.000 1.015 94 T CA -0.310 61.774 62.100 -0.026 0.000 0.963 94 T CB 0.997 69.849 68.868 -0.025 0.000 0.955 94 T HN 0.169 nan 8.240 nan 0.000 0.449 95 L N 4.039 125.250 121.223 -0.020 0.000 2.287 95 L HA 0.553 4.941 4.340 0.079 0.000 0.280 95 L C 1.222 178.085 176.870 -0.012 0.000 1.055 95 L CA 0.744 55.575 54.840 -0.016 0.000 0.863 95 L CB -0.092 41.962 42.059 -0.010 0.000 1.245 95 L HN 1.028 nan 8.230 nan 0.000 0.432 96 G N 3.036 111.828 108.800 -0.014 0.000 2.889 96 G HA2 -0.353 3.654 3.960 0.079 0.000 0.308 96 G HA3 -0.353 3.654 3.960 0.079 0.000 0.308 96 G C 0.839 175.732 174.900 -0.012 0.000 1.248 96 G CA 0.302 45.395 45.100 -0.011 0.000 0.982 96 G HN 0.809 nan 8.290 nan 0.000 0.571 97 G N -0.010 108.785 108.800 -0.009 0.000 2.743 97 G HA2 0.438 4.445 3.960 0.079 0.000 0.206 97 G HA3 0.438 4.445 3.960 0.079 0.000 0.206 97 G C 0.848 175.743 174.900 -0.008 0.000 1.115 97 G CA 1.391 46.486 45.100 -0.008 0.000 0.782 97 G HN 1.315 nan 8.290 nan 0.000 0.524 98 S N 1.751 117.447 115.700 -0.007 0.000 2.560 98 S HA 0.218 4.736 4.470 0.079 0.000 0.284 98 S C -0.626 173.969 174.600 -0.008 0.000 1.327 98 S CA -0.049 58.147 58.200 -0.006 0.000 1.055 98 S CB 1.158 64.356 63.200 -0.003 0.000 0.868 98 S HN 0.289 nan 8.310 nan 0.000 0.506 99 D N 1.564 121.960 120.400 -0.007 0.000 2.163 99 D HA 0.469 5.156 4.640 0.079 0.000 0.248 99 D C -0.472 175.824 176.300 -0.006 0.000 1.035 99 D CA -0.140 53.856 54.000 -0.008 0.000 0.872 99 D CB 1.431 42.227 40.800 -0.007 0.000 1.183 99 D HN 0.332 nan 8.370 nan 0.000 0.445 100 I N 1.902 122.468 120.570 -0.007 0.000 2.500 100 I HA 0.093 4.311 4.170 0.079 0.000 0.286 100 I C -0.922 175.193 176.117 -0.002 0.000 1.063 100 I CA -0.788 60.508 61.300 -0.006 0.000 1.062 100 I CB 1.971 39.967 38.000 -0.008 0.000 1.223 100 I HN 0.010 nan 8.210 nan 0.000 0.435 101 D N 6.114 126.513 120.400 -0.001 0.000 2.249 101 D HA 0.669 5.356 4.640 0.079 0.000 0.246 101 D C -0.349 175.952 176.300 0.002 0.000 1.114 101 D CA 0.092 54.095 54.000 0.006 0.000 0.854 101 D CB 1.947 42.749 40.800 0.003 0.000 1.132 101 D HN 0.591 nan 8.370 nan 0.000 0.461 102 A N 2.485 125.320 122.820 0.025 0.000 2.449 102 A HA 0.516 4.883 4.320 0.079 0.000 0.302 102 A C -0.850 176.776 177.584 0.070 0.000 1.048 102 A CA -0.873 51.176 52.037 0.020 0.000 0.708 102 A CB 1.409 20.430 19.000 0.035 0.000 1.274 102 A HN 0.301 nan 8.150 nan 0.000 0.410 103 D N 0.540 120.932 120.400 -0.013 0.000 2.312 103 D HA 0.694 5.382 4.640 0.079 0.000 0.248 103 D C -0.543 175.904 176.300 0.245 0.000 1.086 103 D CA 0.560 54.587 54.000 0.044 0.000 0.948 103 D CB 1.094 41.850 40.800 -0.074 0.000 1.162 103 D HN 0.457 nan 8.370 nan 0.000 0.446 104 F N -0.735 119.397 119.950 0.303 0.000 2.626 104 F HA 0.702 5.275 4.527 0.076 0.000 0.311 104 F C -1.561 174.495 175.800 0.426 0.000 1.088 104 F CA -1.167 57.091 58.000 0.431 0.000 0.949 104 F CB 1.215 40.354 39.000 0.232 0.000 1.322 104 F HN 0.129 nan 8.300 nan 0.000 0.461 105 V N 2.687 122.941 119.914 0.567 0.000 2.851 105 V HA 0.776 4.944 4.120 0.079 0.000 0.307 105 V C -2.026 174.337 176.094 0.447 0.000 1.129 105 V CA -0.640 61.826 62.300 0.277 0.000 0.932 105 V CB 2.174 33.979 31.823 -0.030 0.000 1.024 105 V HN 0.916 nan 8.190 nan 0.000 0.426 106 V N 7.367 127.498 119.914 0.361 0.000 2.409 106 V HA 0.643 4.810 4.120 0.079 0.000 0.291 106 V C -0.796 175.492 176.094 0.322 0.000 1.020 106 V CA -0.451 62.034 62.300 0.309 0.000 0.848 106 V CB 1.377 33.324 31.823 0.207 0.000 0.990 106 V HN 0.798 nan 8.190 nan 0.000 0.430 107 F N 4.538 124.588 119.950 0.167 0.000 2.573 107 F HA 0.596 5.097 4.527 -0.043 0.000 0.316 107 F C 0.046 175.912 175.800 0.109 0.000 1.148 107 F CA -1.198 56.862 58.000 0.101 0.000 0.940 107 F CB 1.604 40.633 39.000 0.050 0.000 1.214 107 F HN 0.619 nan 8.300 nan 0.000 0.448 108 D N 4.439 124.603 120.400 -0.394 0.000 2.772 108 D HA -0.122 4.565 4.640 0.079 0.000 0.233 108 D C 1.166 177.316 176.300 -0.251 0.000 1.143 108 D CA 2.254 55.944 54.000 -0.518 0.000 0.700 108 D CB -1.086 39.067 40.800 -1.078 0.000 1.076 108 D HN 1.639 nan 8.370 nan 0.000 0.430 109 G N -1.512 107.222 108.800 -0.110 0.000 2.205 109 G HA2 -0.289 3.719 3.960 0.079 0.000 0.261 109 G HA3 -0.289 3.719 3.960 0.079 0.000 0.261 109 G C 0.315 175.174 174.900 -0.069 0.000 0.980 109 G CA 0.376 45.434 45.100 -0.071 0.000 0.632 109 G HN 0.511 nan 8.290 nan 0.000 0.533 110 I N 0.898 121.422 120.570 -0.077 0.000 2.377 110 I HA 0.558 4.776 4.170 0.079 0.000 0.293 110 I C 0.225 176.246 176.117 -0.160 0.000 0.987 110 I CA -1.662 59.542 61.300 -0.160 0.000 1.185 110 I CB 1.301 39.141 38.000 -0.267 0.000 1.341 110 I HN 0.113 nan 8.210 nan 0.000 0.455 111 L N 8.364 129.486 121.223 -0.168 0.000 2.290 111 L HA 0.393 4.780 4.340 0.079 0.000 0.284 111 L C -1.234 175.609 176.870 -0.045 0.000 1.078 111 L CA 0.167 55.012 54.840 0.008 0.000 0.815 111 L CB 0.228 42.328 42.059 0.067 0.000 1.162 111 L HN 0.306 nan 8.230 nan 0.000 0.435 112 Y N 3.974 124.508 120.300 0.390 0.000 2.485 112 Y HA 0.851 5.453 4.550 0.087 0.000 0.345 112 Y C 0.161 176.525 175.900 0.774 0.000 0.998 112 Y CA -0.582 57.835 58.100 0.529 0.000 1.059 112 Y CB 2.044 40.703 38.460 0.331 0.000 1.234 112 Y HN 0.760 nan 8.280 nan 0.000 0.461 113 A N 0.291 123.719 122.820 1.013 0.000 2.589 113 A HA 0.594 4.961 4.320 0.079 0.000 0.296 113 A C -0.804 176.961 177.584 0.301 0.000 1.062 113 A CA -0.854 51.583 52.037 0.666 0.000 0.686 113 A CB 0.860 20.113 19.000 0.423 0.000 1.282 113 A HN 0.753 nan 8.150 nan 0.000 0.404 114 T N 0.919 115.360 114.554 -0.188 0.000 3.162 114 T HA 0.357 4.755 4.350 0.079 0.000 0.316 114 T C 0.814 175.464 174.700 -0.084 0.000 1.182 114 T CA -0.300 61.605 62.100 -0.326 0.000 1.015 114 T CB 0.089 68.562 68.868 -0.658 0.000 1.089 114 T HN 0.731 nan 8.240 nan 0.000 0.646 115 L N 3.705 124.961 121.223 0.056 0.000 2.131 115 L HA 0.139 4.526 4.340 0.079 0.000 0.210 115 L C 1.214 178.092 176.870 0.013 0.000 1.092 115 L CA 1.586 56.472 54.840 0.077 0.000 0.759 115 L CB -0.605 41.562 42.059 0.180 0.000 0.903 115 L HN 0.916 nan 8.230 nan 0.000 0.435 116 T N -3.094 111.449 114.554 -0.018 0.000 2.885 116 T HA 0.556 4.953 4.350 0.079 0.000 0.285 116 T C -2.716 171.930 174.700 -0.090 0.000 1.019 116 T CA -2.367 59.710 62.100 -0.038 0.000 1.010 116 T CB 1.363 70.219 68.868 -0.019 0.000 1.022 116 T HN -0.193 nan 8.240 nan 0.000 0.466 117 P HA 0.114 nan 4.420 nan 0.000 0.261 117 P C 0.536 177.759 177.300 -0.129 0.000 1.173 117 P CA 0.693 63.730 63.100 -0.106 0.000 0.760 117 P CB 0.001 31.664 31.700 -0.062 0.000 0.783 118 N N 0.645 119.227 118.700 -0.197 0.000 2.678 118 N HA -0.255 4.533 4.740 0.079 0.000 0.250 118 N C -0.441 174.961 175.510 -0.180 0.000 1.136 118 N CA 1.107 54.045 53.050 -0.186 0.000 0.757 118 N CB -1.104 37.348 38.487 -0.059 0.000 1.135 118 N HN 0.429 nan 8.380 nan 0.000 0.565 119 Q N -0.075 119.582 119.800 -0.239 0.000 2.413 119 Q HA 0.404 4.792 4.340 0.079 0.000 0.258 119 Q C -1.426 174.485 176.000 -0.148 0.000 1.037 119 Q CA -0.409 55.327 55.803 -0.112 0.000 0.764 119 Q CB 0.333 29.041 28.738 -0.050 0.000 1.217 119 Q HN 0.304 nan 8.270 nan 0.000 0.490 120 W N 2.553 123.892 121.300 0.065 0.000 2.345 120 W HA 0.399 5.128 4.660 0.115 0.000 0.308 120 W C 0.150 176.726 176.519 0.096 0.000 1.273 120 W CA -0.273 57.135 57.345 0.106 0.000 1.243 120 W CB 1.179 30.684 29.460 0.075 0.000 1.260 120 W HN 0.407 nan 8.180 nan 0.000 0.509 121 S N 2.355 118.244 115.700 0.316 0.000 2.525 121 S HA 0.101 4.618 4.470 0.079 0.000 0.290 121 S C -0.714 173.877 174.600 -0.015 0.000 1.152 121 S CA -0.739 57.463 58.200 0.003 0.000 1.072 121 S CB 1.124 64.124 63.200 -0.332 0.000 1.027 121 S HN 0.387 nan 8.310 nan 0.000 0.500 122 D N 1.486 121.797 120.400 -0.148 0.000 2.359 122 D HA 0.221 4.909 4.640 0.079 0.000 0.230 122 D C -0.651 175.412 176.300 -0.396 0.000 1.118 122 D CA -0.521 53.377 54.000 -0.170 0.000 0.844 122 D CB 0.169 40.969 40.800 0.000 0.000 1.059 122 D HN 0.384 nan 8.370 nan 0.000 0.493 123 F N 2.494 122.380 119.950 -0.106 0.000 2.645 123 F HA 0.333 4.908 4.527 0.080 0.000 0.300 123 F C 1.782 177.522 175.800 -0.099 0.000 1.115 123 F CA 0.275 58.237 58.000 -0.062 0.000 1.355 123 F CB 0.163 39.152 39.000 -0.017 0.000 1.026 123 F HN 0.607 nan 8.300 nan 0.000 0.536 124 G N 0.880 109.644 108.800 -0.060 0.000 2.698 124 G HA2 -0.245 3.762 3.960 0.079 0.000 0.233 124 G HA3 -0.245 3.762 3.960 0.079 0.000 0.233 124 G C -2.658 172.201 174.900 -0.068 0.000 1.352 124 G CA -1.425 43.632 45.100 -0.071 0.000 0.879 124 G HN 0.049 nan 8.290 nan 0.000 0.567 125 P HA 0.267 nan 4.420 nan 0.000 0.257 125 P C 0.961 178.242 177.300 -0.030 0.000 1.162 125 P CA 1.168 64.241 63.100 -0.045 0.000 0.762 125 P CB 0.387 32.069 31.700 -0.029 0.000 0.753 126 A N 5.148 127.944 122.820 -0.040 0.000 1.978 126 A HA -0.178 4.189 4.320 0.079 0.000 0.220 126 A C 2.136 179.694 177.584 -0.042 0.000 1.170 126 A CA 1.960 53.973 52.037 -0.040 0.000 0.636 126 A CB -1.271 17.700 19.000 -0.047 0.000 0.810 126 A HN 0.534 nan 8.150 nan 0.000 0.448 127 A N -0.057 122.743 122.820 -0.033 0.000 1.972 127 A HA -0.135 4.232 4.320 0.079 0.000 0.219 127 A C 1.307 178.896 177.584 0.008 0.000 1.169 127 A CA 1.667 53.694 52.037 -0.018 0.000 0.635 127 A CB -0.409 18.583 19.000 -0.014 0.000 0.810 127 A HN 0.415 nan 8.150 nan 0.000 0.446 128 D N -1.000 119.404 120.400 0.006 0.000 2.323 128 D HA 0.226 4.914 4.640 0.079 0.000 0.239 128 D C 1.078 177.391 176.300 0.021 0.000 1.129 128 D CA 0.348 54.358 54.000 0.016 0.000 0.865 128 D CB 0.271 41.080 40.800 0.015 0.000 0.913 128 D HN 0.545 nan 8.370 nan 0.000 0.517 129 I N -1.839 118.745 120.570 0.024 0.000 3.357 129 I HA 0.109 4.326 4.170 0.079 0.000 0.267 129 I C -0.902 175.278 176.117 0.105 0.000 1.061 129 I CA -0.208 61.107 61.300 0.024 0.000 1.727 129 I CB 1.275 39.259 38.000 -0.026 0.000 1.756 129 I HN -0.205 nan 8.210 nan 0.000 0.402 130 Y N 1.664 121.911 120.300 -0.089 0.000 2.318 130 Y HA 0.301 4.900 4.550 0.082 0.000 0.317 130 Y C -2.056 173.784 175.900 -0.101 0.000 1.290 130 Y CA -1.568 56.476 58.100 -0.093 0.000 1.177 130 Y CB 0.912 39.298 38.460 -0.123 0.000 1.307 130 Y HN 0.074 nan 8.280 nan 0.000 0.428 131 D N 8.455 128.488 120.400 -0.612 0.000 2.477 131 D HA 0.442 5.130 4.640 0.079 0.000 0.239 131 D C -2.161 173.703 176.300 -0.727 0.000 1.102 131 D CA -2.488 51.209 54.000 -0.506 0.000 0.901 131 D CB 1.850 42.513 40.800 -0.229 0.000 1.026 131 D HN 0.320 nan 8.370 nan 0.000 0.515 132 P HA -0.128 nan 4.420 nan 0.000 0.218 132 P C 1.050 178.224 177.300 -0.209 0.000 1.146 132 P CA 1.036 63.824 63.100 -0.520 0.000 0.813 132 P CB 0.277 31.865 31.700 -0.186 0.000 0.778 133 A N -0.073 122.666 122.820 -0.135 0.000 2.019 133 A HA -0.224 4.143 4.320 0.079 0.000 0.219 133 A C 2.307 179.860 177.584 -0.052 0.000 1.164 133 A CA 1.211 53.220 52.037 -0.047 0.000 0.644 133 A CB -1.227 17.768 19.000 -0.007 0.000 0.805 133 A HN 0.135 nan 8.150 nan 0.000 0.449 134 Q N 0.684 120.426 119.800 -0.097 0.000 2.297 134 Q HA -0.134 4.253 4.340 0.079 0.000 0.208 134 Q C 1.918 177.909 176.000 -0.015 0.000 0.981 134 Q CA 1.943 57.714 55.803 -0.054 0.000 0.876 134 Q CB -0.520 28.177 28.738 -0.070 0.000 0.921 134 Q HN 0.753 nan 8.270 nan 0.000 0.446 135 V N -1.511 118.398 119.914 -0.008 0.000 2.720 135 V HA -0.126 4.042 4.120 0.079 0.000 0.256 135 V C 1.825 177.940 176.094 0.036 0.000 1.082 135 V CA 1.247 63.565 62.300 0.030 0.000 1.101 135 V CB -0.565 31.288 31.823 0.049 0.000 0.693 135 V HN 0.287 nan 8.190 nan 0.000 0.479 136 L N 1.005 122.245 121.223 0.028 0.000 2.628 136 L HA 0.305 4.693 4.340 0.079 0.000 0.229 136 L C 0.898 177.787 176.870 0.032 0.000 1.137 136 L CA -0.054 54.810 54.840 0.040 0.000 0.909 136 L CB -0.531 41.555 42.059 0.044 0.000 1.137 136 L HN 0.367 nan 8.230 nan 0.000 0.470 137 N N 1.654 120.368 118.700 0.022 0.000 2.442 137 N HA 0.079 4.867 4.740 0.079 0.000 0.265 137 N C -1.849 173.675 175.510 0.023 0.000 1.138 137 N CA -1.490 51.571 53.050 0.019 0.000 0.956 137 N CB 1.763 40.257 38.487 0.011 0.000 1.067 137 N HN -0.130 nan 8.380 nan 0.000 0.474 138 P HA 0.020 nan 4.420 nan 0.000 0.221 138 P C 0.069 177.381 177.300 0.019 0.000 1.150 138 P CA 0.986 64.100 63.100 0.023 0.000 0.800 138 P CB 0.471 32.184 31.700 0.021 0.000 0.787 139 D N -2.437 117.973 120.400 0.017 0.000 2.366 139 D HA 0.026 4.714 4.640 0.079 0.000 0.205 139 D C 1.416 177.725 176.300 0.016 0.000 1.022 139 D CA 1.038 55.047 54.000 0.015 0.000 0.868 139 D CB 0.178 40.986 40.800 0.013 0.000 0.953 139 D HN 0.126 nan 8.370 nan 0.000 0.514 140 T N -0.988 113.576 114.554 0.017 0.000 2.986 140 T HA 0.284 4.682 4.350 0.079 0.000 0.264 140 T C 0.850 175.562 174.700 0.021 0.000 0.964 140 T CA 0.212 62.323 62.100 0.018 0.000 0.895 140 T CB 0.544 69.421 68.868 0.016 0.000 1.163 140 T HN 0.126 nan 8.240 nan 0.000 0.517 141 G N 0.686 109.500 108.800 0.024 0.000 2.945 141 G HA2 0.452 4.460 3.960 0.079 0.000 0.156 141 G HA3 0.452 4.460 3.960 0.079 0.000 0.156 141 G C 0.848 175.767 174.900 0.031 0.000 1.375 141 G CA -0.423 44.694 45.100 0.029 0.000 1.039 141 G HN 0.295 nan 8.290 nan 0.000 0.586 142 L N 0.480 121.727 121.223 0.039 0.000 2.129 142 L HA -0.151 4.236 4.340 0.079 0.000 0.212 142 L C 3.308 180.196 176.870 0.030 0.000 1.087 142 L CA 1.415 56.278 54.840 0.040 0.000 0.757 142 L CB -0.403 41.692 42.059 0.059 0.000 0.896 142 L HN 0.517 nan 8.230 nan 0.000 0.434 143 A N 0.055 122.894 122.820 0.032 0.000 1.933 143 A HA -0.252 4.115 4.320 0.079 0.000 0.218 143 A C 2.056 179.653 177.584 0.021 0.000 1.175 143 A CA 2.175 54.226 52.037 0.024 0.000 0.628 143 A CB -0.635 18.381 19.000 0.026 0.000 0.814 143 A HN 0.485 nan 8.150 nan 0.000 0.444 144 N N -0.302 118.413 118.700 0.024 0.000 2.207 144 N HA -0.095 4.692 4.740 0.079 0.000 0.182 144 N C 1.467 176.996 175.510 0.032 0.000 1.020 144 N CA 1.450 54.515 53.050 0.025 0.000 0.858 144 N CB -0.247 38.253 38.487 0.022 0.000 0.991 144 N HN 0.122 nan 8.380 nan 0.000 0.427 145 V N 1.101 121.033 119.914 0.031 0.000 2.252 145 V HA -0.257 3.910 4.120 0.079 0.000 0.249 145 V C 2.324 178.461 176.094 0.072 0.000 1.056 145 V CA 1.564 63.891 62.300 0.044 0.000 1.022 145 V CB -0.659 31.182 31.823 0.030 0.000 0.641 145 V HN 0.365 nan 8.190 nan 0.000 0.445 146 L N -0.064 121.175 121.223 0.027 0.000 2.083 146 L HA -0.167 4.220 4.340 0.079 0.000 0.209 146 L C 2.625 179.536 176.870 0.067 0.000 1.083 146 L CA 1.529 56.370 54.840 0.003 0.000 0.752 146 L CB -0.720 41.310 42.059 -0.048 0.000 0.899 146 L HN 0.386 nan 8.230 nan 0.000 0.433 147 A N -0.611 122.240 122.820 0.052 0.000 2.067 147 A HA -0.115 4.253 4.320 0.079 0.000 0.219 147 A C 1.467 179.091 177.584 0.068 0.000 1.158 147 A CA 1.217 53.284 52.037 0.051 0.000 0.661 147 A CB -0.285 18.734 19.000 0.032 0.000 0.801 147 A HN 0.465 nan 8.150 nan 0.000 0.452 148 N N -1.115 117.637 118.700 0.087 0.000 2.401 148 N HA 0.173 4.960 4.740 0.079 0.000 0.264 148 N C -1.180 174.399 175.510 0.115 0.000 1.238 148 N CA -0.124 52.970 53.050 0.074 0.000 0.889 148 N CB 0.352 38.866 38.487 0.045 0.000 1.196 148 N HN 0.386 nan 8.380 nan 0.000 0.511 149 F N 2.257 122.195 119.950 -0.021 0.000 2.350 149 F HA 0.513 5.088 4.527 0.079 0.000 0.365 149 F C 0.145 175.929 175.800 -0.027 0.000 1.122 149 F CA -0.961 57.023 58.000 -0.026 0.000 1.139 149 F CB 0.402 39.386 39.000 -0.028 0.000 1.220 149 F HN -0.038 nan 8.300 nan 0.000 0.499 150 A N 3.759 126.396 122.820 -0.305 0.000 2.282 150 A HA 0.530 4.898 4.320 0.079 0.000 0.319 150 A C 0.113 177.494 177.584 -0.338 0.000 1.121 150 A CA -0.398 51.504 52.037 -0.225 0.000 0.836 150 A CB 0.344 19.257 19.000 -0.146 0.000 1.146 150 A HN 0.779 nan 8.150 nan 0.000 0.494 151 D N -1.315 118.974 120.400 -0.185 0.000 2.870 151 D HA -0.148 4.539 4.640 0.079 0.000 0.228 151 D C 0.372 176.576 176.300 -0.161 0.000 1.147 151 D CA 1.384 55.287 54.000 -0.161 0.000 0.757 151 D CB -1.849 38.845 40.800 -0.176 0.000 1.091 151 D HN 1.117 nan 8.370 nan 0.000 0.429 152 A N 0.625 123.391 122.820 -0.090 0.000 2.545 152 A HA 0.259 4.626 4.320 0.079 0.000 0.253 152 A C 0.689 178.294 177.584 0.034 0.000 1.074 152 A CA 0.670 52.749 52.037 0.069 0.000 0.760 152 A CB 0.332 19.471 19.000 0.230 0.000 1.005 152 A HN 0.232 nan 8.150 nan 0.000 0.506 153 K N 2.704 123.125 120.400 0.035 0.000 2.541 153 K HA 0.569 4.936 4.320 0.079 0.000 0.250 153 K C -0.464 176.135 176.600 -0.001 0.000 0.950 153 K CA -0.435 55.854 56.287 0.003 0.000 0.805 153 K CB 1.575 34.063 32.500 -0.020 0.000 1.166 153 K HN 0.859 nan 8.250 nan 0.000 0.430 154 A N 3.781 126.596 122.820 -0.009 0.000 2.491 154 A HA 0.130 4.498 4.320 0.079 0.000 0.261 154 A C 0.369 177.938 177.584 -0.025 0.000 1.101 154 A CA 0.021 52.044 52.037 -0.025 0.000 0.772 154 A CB 0.257 19.246 19.000 -0.018 0.000 1.043 154 A HN 0.910 nan 8.150 nan 0.000 0.501 155 E N 1.803 121.977 120.200 -0.044 0.000 2.330 155 E HA 0.253 4.650 4.350 0.079 0.000 0.200 155 E C 0.967 177.563 176.600 -0.006 0.000 0.922 155 E CA 1.081 57.463 56.400 -0.029 0.000 0.935 155 E CB 0.799 30.469 29.700 -0.050 0.000 0.917 155 E HN 0.892 nan 8.360 nan 0.000 0.491 156 G N 0.231 109.025 108.800 -0.010 0.000 2.427 156 G HA2 0.455 4.463 3.960 0.079 0.000 0.306 156 G HA3 0.455 4.463 3.960 0.079 0.000 0.306 156 G C -1.418 173.501 174.900 0.032 0.000 1.280 156 G CA -0.914 44.201 45.100 0.025 0.000 0.837 156 G HN -0.089 nan 8.290 nan 0.000 0.482 157 R N 0.092 120.623 120.500 0.051 0.000 2.599 157 R HA 0.582 4.970 4.340 0.079 0.000 0.295 157 R C -1.712 174.655 176.300 0.111 0.000 0.963 157 R CA -0.676 55.460 56.100 0.061 0.000 0.883 157 R CB 1.897 32.192 30.300 -0.010 0.000 1.171 157 R HN 0.477 nan 8.270 nan 0.000 0.450 158 D N 0.821 121.331 120.400 0.183 0.000 2.732 158 D HA 0.210 4.898 4.640 0.079 0.000 0.229 158 D C -0.950 175.423 176.300 0.121 0.000 1.152 158 D CA -0.354 53.759 54.000 0.188 0.000 0.854 158 D CB 2.618 43.624 40.800 0.345 0.000 1.590 158 D HN 0.305 nan 8.370 nan 0.000 0.468 159 T N 2.131 116.720 114.554 0.059 0.000 2.743 159 T HA 0.373 4.770 4.350 0.079 0.000 0.293 159 T C 0.228 174.925 174.700 -0.005 0.000 0.945 159 T CA -0.407 61.714 62.100 0.035 0.000 1.030 159 T CB 0.330 69.211 68.868 0.023 0.000 0.912 159 T HN 0.143 nan 8.240 nan 0.000 0.483 160 I N 4.268 124.839 120.570 0.002 0.000 2.389 160 I HA 0.306 4.524 4.170 0.079 0.000 0.288 160 I C 0.490 176.613 176.117 0.010 0.000 0.999 160 I CA -0.759 60.517 61.300 -0.041 0.000 1.129 160 I CB 1.194 39.158 38.000 -0.060 0.000 1.288 160 I HN 0.637 nan 8.210 nan 0.000 0.444 161 N N 5.211 123.904 118.700 -0.011 0.000 2.701 161 N HA -0.231 4.557 4.740 0.079 0.000 0.250 161 N C 1.155 176.680 175.510 0.024 0.000 1.046 161 N CA 1.281 54.333 53.050 0.003 0.000 0.733 161 N CB -0.819 37.671 38.487 0.006 0.000 0.973 161 N HN 1.142 nan 8.380 nan 0.000 0.541 162 G N -1.444 107.369 108.800 0.021 0.000 2.199 162 G HA2 -0.322 3.686 3.960 0.079 0.000 0.254 162 G HA3 -0.322 3.686 3.960 0.079 0.000 0.254 162 G C -0.121 174.803 174.900 0.041 0.000 0.982 162 G CA 0.616 45.732 45.100 0.028 0.000 0.632 162 G HN 0.569 nan 8.290 nan 0.000 0.529 163 Q N 0.280 120.114 119.800 0.056 0.000 2.266 163 Q HA 0.534 4.922 4.340 0.079 0.000 0.261 163 Q C -0.637 175.400 176.000 0.061 0.000 0.985 163 Q CA -1.078 54.761 55.803 0.061 0.000 0.873 163 Q CB 0.940 29.727 28.738 0.081 0.000 1.306 163 Q HN 0.178 nan 8.270 nan 0.000 0.447 164 N N 2.247 120.979 118.700 0.053 0.000 2.452 164 N HA 0.090 4.877 4.740 0.079 0.000 0.266 164 N C -0.559 174.996 175.510 0.075 0.000 1.209 164 N CA 0.244 53.329 53.050 0.059 0.000 0.929 164 N CB 0.780 39.295 38.487 0.047 0.000 1.063 164 N HN 0.636 nan 8.380 nan 0.000 0.472 165 T N -1.052 113.569 114.554 0.112 0.000 2.916 165 T HA 0.585 4.983 4.350 0.079 0.000 0.292 165 T C -0.236 174.555 174.700 0.151 0.000 1.055 165 T CA -0.920 61.272 62.100 0.153 0.000 1.009 165 T CB 1.230 70.246 68.868 0.246 0.000 1.118 165 T HN 0.089 nan 8.240 nan 0.000 0.497 166 I N 2.000 122.636 120.570 0.112 0.000 2.321 166 I HA 0.408 4.625 4.170 0.079 0.000 0.291 166 I C 0.644 176.739 176.117 -0.036 0.000 0.998 166 I CA -0.719 60.607 61.300 0.043 0.000 1.227 166 I CB 1.234 39.238 38.000 0.007 0.000 1.368 166 I HN 0.794 nan 8.210 nan 0.000 0.466 167 R N 7.154 127.584 120.500 -0.117 0.000 2.267 167 R HA 0.594 4.981 4.340 0.079 0.000 0.319 167 R C -1.125 174.960 176.300 -0.358 0.000 1.067 167 R CA -0.202 55.603 56.100 -0.491 0.000 0.936 167 R CB 0.580 30.662 30.300 -0.362 0.000 1.006 167 R HN 0.574 nan 8.270 nan 0.000 0.452 168 I N 3.643 123.957 120.570 -0.427 0.000 2.499 168 I HA 0.186 4.403 4.170 0.079 0.000 0.288 168 I C -0.141 175.954 176.117 -0.037 0.000 1.048 168 I CA -0.805 60.397 61.300 -0.162 0.000 1.062 168 I CB 2.244 40.190 38.000 -0.090 0.000 1.238 168 I HN 0.682 nan 8.210 nan 0.000 0.426 169 S N 3.964 119.678 115.700 0.023 0.000 2.616 169 S HA 0.961 5.479 4.470 0.079 0.000 0.277 169 S C -0.089 174.494 174.600 -0.028 0.000 1.234 169 S CA -0.269 57.949 58.200 0.030 0.000 1.028 169 S CB 2.119 65.291 63.200 -0.045 0.000 0.988 169 S HN 1.021 nan 8.310 nan 0.000 0.522 170 G N 1.035 109.657 108.800 -0.296 0.000 2.341 170 G HA2 0.501 4.509 3.960 0.079 0.000 0.299 170 G HA3 0.501 4.509 3.960 0.079 0.000 0.299 170 G C -2.180 172.322 174.900 -0.664 0.000 1.274 170 G CA -1.016 43.588 45.100 -0.826 0.000 0.853 170 G HN 0.728 nan 8.290 nan 0.000 0.493 171 K N -0.134 119.852 120.400 -0.690 0.000 2.471 171 K HA 0.617 4.985 4.320 0.079 0.000 0.252 171 K C -1.040 175.401 176.600 -0.264 0.000 0.938 171 K CA -0.675 55.411 56.287 -0.334 0.000 0.796 171 K CB 2.950 35.329 32.500 -0.202 0.000 1.161 171 K HN 0.323 nan 8.250 nan 0.000 0.425 172 V N 2.226 122.079 119.914 -0.101 0.000 2.481 172 V HA 0.189 4.357 4.120 0.079 0.000 0.286 172 V C 0.437 176.517 176.094 -0.023 0.000 1.042 172 V CA -0.733 61.560 62.300 -0.011 0.000 0.928 172 V CB 1.505 33.359 31.823 0.051 0.000 0.986 172 V HN 0.975 nan 8.190 nan 0.000 0.462 173 S N 3.841 119.534 115.700 -0.011 0.000 2.569 173 S HA 0.258 4.776 4.470 0.079 0.000 0.274 173 S C 1.392 175.990 174.600 -0.003 0.000 1.353 173 S CA 0.147 58.343 58.200 -0.007 0.000 1.023 173 S CB 1.048 64.249 63.200 0.001 0.000 0.876 173 S HN 1.163 nan 8.310 nan 0.000 0.540 174 A N 1.652 124.479 122.820 0.011 0.000 1.883 174 A HA -0.150 4.217 4.320 0.079 0.000 0.217 174 A C 2.375 179.973 177.584 0.023 0.000 1.186 174 A CA 1.818 53.874 52.037 0.030 0.000 0.624 174 A CB -1.218 17.808 19.000 0.043 0.000 0.822 174 A HN 0.939 nan 8.150 nan 0.000 0.444 175 Q N -0.932 118.879 119.800 0.018 0.000 2.014 175 Q HA -0.215 4.172 4.340 0.079 0.000 0.207 175 Q C 2.480 178.484 176.000 0.008 0.000 0.993 175 Q CA 1.757 57.571 55.803 0.017 0.000 0.850 175 Q CB -0.406 28.341 28.738 0.015 0.000 0.916 175 Q HN 0.674 nan 8.270 nan 0.000 0.417 176 A N -0.018 122.803 122.820 0.002 0.000 1.948 176 A HA -0.179 4.188 4.320 0.079 0.000 0.220 176 A C 2.262 179.827 177.584 -0.031 0.000 1.177 176 A CA 1.640 53.675 52.037 -0.003 0.000 0.636 176 A CB -0.792 18.213 19.000 0.009 0.000 0.815 176 A HN 0.281 nan 8.150 nan 0.000 0.449 177 V N 0.887 120.760 119.914 -0.067 0.000 2.295 177 V HA -0.276 3.891 4.120 0.079 0.000 0.246 177 V C 2.318 178.331 176.094 -0.135 0.000 1.049 177 V CA 2.168 64.359 62.300 -0.182 0.000 1.024 177 V CB -0.969 30.689 31.823 -0.275 0.000 0.648 177 V HN 0.574 nan 8.190 nan 0.000 0.447 178 N N 0.227 118.913 118.700 -0.025 0.000 2.094 178 N HA -0.225 4.563 4.740 0.079 0.000 0.191 178 N C 1.904 177.437 175.510 0.039 0.000 1.023 178 N CA 1.627 54.704 53.050 0.045 0.000 0.857 178 N CB -0.376 38.148 38.487 0.061 0.000 1.013 178 N HN 0.624 nan 8.380 nan 0.000 0.426 179 Q N -0.019 119.794 119.800 0.022 0.000 2.119 179 Q HA 0.037 4.424 4.340 0.079 0.000 0.201 179 Q C 1.945 177.972 176.000 0.046 0.000 0.972 179 Q CA 0.744 56.567 55.803 0.033 0.000 0.847 179 Q CB 0.007 28.759 28.738 0.024 0.000 0.903 179 Q HN 0.301 nan 8.270 nan 0.000 0.433 180 I N -0.520 120.065 120.570 0.025 0.000 2.876 180 I HA -0.013 4.204 4.170 0.079 0.000 0.264 180 I C -0.001 176.161 176.117 0.075 0.000 1.204 180 I CA 0.291 61.620 61.300 0.049 0.000 1.485 180 I CB 0.483 38.492 38.000 0.014 0.000 1.103 180 I HN 0.017 nan 8.210 nan 0.000 0.446 181 A N -0.045 122.793 122.820 0.029 0.000 2.855 181 A HA 0.513 4.881 4.320 0.079 0.000 0.313 181 A C -2.130 175.526 177.584 0.120 0.000 1.173 181 A CA -0.877 51.194 52.037 0.057 0.000 0.753 181 A CB 0.081 19.093 19.000 0.021 0.000 1.200 181 A HN -0.016 nan 8.150 nan 0.000 0.442 182 P HA -0.040 nan 4.420 nan 0.000 0.218 182 P C -1.608 175.754 177.300 0.104 0.000 1.149 182 P CA 1.244 64.406 63.100 0.103 0.000 0.817 182 P CB -0.601 31.152 31.700 0.088 0.000 0.785 183 P HA 0.010 nan 4.420 nan 0.000 0.279 183 P C -0.361 176.983 177.300 0.072 0.000 1.451 183 P CA 0.404 63.530 63.100 0.044 0.000 0.783 183 P CB -0.794 30.900 31.700 -0.010 0.000 1.490 184 F N 0.784 120.724 119.950 -0.016 0.000 2.422 184 F HA 0.190 4.764 4.527 0.079 0.000 0.333 184 F C 1.666 177.464 175.800 -0.004 0.000 1.095 184 F CA -0.603 57.391 58.000 -0.009 0.000 1.038 184 F CB 1.173 40.173 39.000 0.000 0.000 1.156 184 F HN -0.137 nan 8.300 nan 0.000 0.483 185 N N 3.020 121.678 118.700 -0.071 0.000 2.080 185 N HA 0.003 4.791 4.740 0.079 0.000 0.189 185 N C 0.331 175.915 175.510 0.122 0.000 1.036 185 N CA 0.588 53.633 53.050 -0.007 0.000 0.846 185 N CB -0.549 37.877 38.487 -0.103 0.000 1.015 185 N HN 0.642 nan 8.380 nan 0.000 0.423 186 A N 0.242 123.222 122.820 0.267 0.000 1.747 186 A HA -0.165 4.202 4.320 0.079 0.000 0.344 186 A C 1.160 178.811 177.584 0.111 0.000 0.717 186 A CA 1.202 53.376 52.037 0.229 0.000 1.562 186 A CB -0.851 18.298 19.000 0.248 0.000 0.611 186 A HN 0.706 nan 8.150 nan 0.000 0.187 187 T N -0.902 113.697 114.554 0.075 0.000 2.971 187 T HA 0.292 4.689 4.350 0.079 0.000 0.252 187 T C 0.587 175.310 174.700 0.037 0.000 1.022 187 T CA 0.507 62.635 62.100 0.046 0.000 0.980 187 T CB 0.309 69.194 68.868 0.029 0.000 1.044 187 T HN 0.704 nan 8.240 nan 0.000 0.501 188 Q N 1.250 121.077 119.800 0.044 0.000 2.416 188 Q HA 0.507 4.895 4.340 0.079 0.000 0.279 188 Q C -3.011 173.008 176.000 0.033 0.000 1.101 188 Q CA -2.601 53.220 55.803 0.030 0.000 0.830 188 Q CB 1.231 29.983 28.738 0.023 0.000 1.402 188 Q HN 0.056 nan 8.270 nan 0.000 0.445 189 P HA -0.031 nan 4.420 nan 0.000 0.263 189 P C -0.731 176.575 177.300 0.010 0.000 1.175 189 P CA 0.281 63.379 63.100 -0.003 0.000 0.761 189 P CB 0.341 32.023 31.700 -0.028 0.000 0.794 190 V N 6.827 126.748 119.914 0.011 0.000 2.370 190 V HA 0.261 4.429 4.120 0.079 0.000 0.279 190 V C -2.025 174.073 176.094 0.006 0.000 1.029 190 V CA -2.070 60.255 62.300 0.041 0.000 0.870 190 V CB 1.209 33.059 31.823 0.046 0.000 0.984 190 V HN 0.487 nan 8.190 nan 0.000 0.451 191 P HA 0.346 nan 4.420 nan 0.000 0.264 191 P C -0.468 176.855 177.300 0.039 0.000 1.193 191 P CA 0.449 63.549 63.100 0.000 0.000 0.763 191 P CB 0.718 32.429 31.700 0.019 0.000 0.810 192 A N 2.730 125.575 122.820 0.041 0.000 2.569 192 A HA 0.855 5.222 4.320 0.079 0.000 0.290 192 A C -1.009 176.678 177.584 0.173 0.000 1.136 192 A CA -0.396 51.727 52.037 0.144 0.000 0.710 192 A CB 1.300 20.445 19.000 0.242 0.000 1.303 192 A HN 0.378 nan 8.150 nan 0.000 0.413 193 T N 0.652 115.289 114.554 0.138 0.000 2.916 193 T HA 0.633 5.030 4.350 0.079 0.000 0.298 193 T C -0.593 174.003 174.700 -0.174 0.000 1.031 193 T CA -0.286 61.755 62.100 -0.098 0.000 0.993 193 T CB 1.251 69.899 68.868 -0.367 0.000 1.045 193 T HN 1.725 nan 8.240 nan 0.000 0.454 194 V N -0.509 119.185 119.914 -0.367 0.000 2.769 194 V HA 0.774 4.942 4.120 0.079 0.000 0.312 194 V C -1.369 174.536 176.094 -0.315 0.000 1.061 194 V CA -1.041 61.114 62.300 -0.242 0.000 0.931 194 V CB 2.193 33.760 31.823 -0.427 0.000 1.010 194 V HN 0.918 nan 8.190 nan 0.000 0.433 195 W N 3.696 124.974 121.300 -0.037 0.000 2.532 195 W HA 0.733 5.441 4.660 0.079 0.000 0.321 195 W C -0.933 175.580 176.519 -0.010 0.000 1.037 195 W CA -0.650 56.691 57.345 -0.006 0.000 1.220 195 W CB 2.161 31.637 29.460 0.027 0.000 1.361 195 W HN 0.544 nan 8.180 nan 0.000 0.468 196 I N 2.476 123.135 120.570 0.148 0.000 2.509 196 I HA 0.134 4.351 4.170 0.079 0.000 0.293 196 I C 0.267 176.437 176.117 0.089 0.000 1.020 196 I CA -1.063 60.284 61.300 0.078 0.000 1.088 196 I CB 2.164 40.165 38.000 0.001 0.000 1.267 196 I HN 0.213 nan 8.210 nan 0.000 0.430 197 Q N 4.234 124.062 119.800 0.046 0.000 2.286 197 Q HA -0.073 4.314 4.340 0.079 0.000 0.290 197 Q C 0.880 176.941 176.000 0.101 0.000 1.049 197 Q CA 0.383 56.200 55.803 0.023 0.000 0.923 197 Q CB 0.981 29.650 28.738 -0.115 0.000 1.183 197 Q HN 0.582 nan 8.270 nan 0.000 0.383 198 E N 1.683 121.933 120.200 0.082 0.000 2.152 198 E HA -0.120 4.277 4.350 0.079 0.000 0.192 198 E C 0.398 177.091 176.600 0.155 0.000 0.983 198 E CA 1.319 57.789 56.400 0.116 0.000 0.818 198 E CB 0.474 30.212 29.700 0.063 0.000 0.758 198 E HN 0.749 nan 8.360 nan 0.000 0.467 199 T N -4.440 110.102 114.554 -0.020 0.000 2.724 199 T HA 0.641 5.039 4.350 0.079 0.000 0.274 199 T C 0.951 175.380 174.700 -0.451 0.000 0.984 199 T CA -0.345 61.658 62.100 -0.162 0.000 1.024 199 T CB 1.407 70.223 68.868 -0.087 0.000 1.320 199 T HN 0.269 nan 8.240 nan 0.000 0.555 200 G N 0.921 109.485 108.800 -0.394 0.000 2.561 200 G HA2 -0.275 3.733 3.960 0.079 0.000 0.289 200 G HA3 -0.275 3.733 3.960 0.079 0.000 0.289 200 G C 0.336 174.930 174.900 -0.510 0.000 1.169 200 G CA 0.654 45.543 45.100 -0.351 0.000 0.980 200 G HN 0.795 nan 8.290 nan 0.000 0.550 201 D N 1.431 121.589 120.400 -0.404 0.000 2.347 201 D HA 0.119 4.807 4.640 0.079 0.000 0.213 201 D C 0.878 177.007 176.300 -0.285 0.000 0.985 201 D CA 1.062 54.871 54.000 -0.319 0.000 0.879 201 D CB -0.258 40.386 40.800 -0.260 0.000 0.919 201 D HN 0.617 nan 8.370 nan 0.000 0.526 202 H N 0.313 119.272 119.070 -0.186 0.000 2.770 202 H HA -0.137 4.466 4.556 0.079 0.000 0.309 202 H C 0.007 175.198 175.328 -0.228 0.000 1.206 202 H CA 0.479 56.426 56.048 -0.168 0.000 1.147 202 H CB -1.915 27.781 29.762 -0.111 0.000 1.422 202 H HN 0.307 nan 8.280 nan 0.000 0.420 203 Q N 0.413 120.010 119.800 -0.338 0.000 2.417 203 Q HA 0.219 4.606 4.340 0.079 0.000 0.241 203 Q C 0.974 176.848 176.000 -0.209 0.000 1.008 203 Q CA -0.710 54.804 55.803 -0.482 0.000 0.901 203 Q CB 1.224 29.138 28.738 -1.374 0.000 1.259 203 Q HN 0.336 nan 8.270 nan 0.000 0.489 204 L N 1.266 122.465 121.223 -0.039 0.000 2.385 204 L HA 0.186 4.574 4.340 0.079 0.000 0.281 204 L C 0.670 177.722 176.870 0.304 0.000 1.106 204 L CA 0.477 55.383 54.840 0.110 0.000 0.856 204 L CB 0.344 42.467 42.059 0.107 0.000 1.186 204 L HN 0.740 nan 8.230 nan 0.000 0.453 205 A N 4.523 127.521 122.820 0.296 0.000 1.975 205 A HA 0.096 4.463 4.320 0.079 0.000 0.215 205 A C 0.848 178.587 177.584 0.258 0.000 1.170 205 A CA 0.798 53.071 52.037 0.394 0.000 0.656 205 A CB -0.091 19.090 19.000 0.302 0.000 0.821 205 A HN 0.766 nan 8.150 nan 0.000 0.449 206 Q N -2.508 117.450 119.800 0.263 0.000 2.527 206 Q HA 0.583 4.970 4.340 0.079 0.000 0.280 206 Q C -1.937 174.294 176.000 0.384 0.000 0.977 206 Q CA -0.304 55.625 55.803 0.210 0.000 0.837 206 Q CB 1.710 30.404 28.738 -0.073 0.000 1.454 206 Q HN 0.538 nan 8.270 nan 0.000 0.387 207 A N 2.344 125.336 122.820 0.287 0.000 2.515 207 A HA 0.713 5.081 4.320 0.079 0.000 0.298 207 A C -1.783 175.977 177.584 0.292 0.000 1.059 207 A CA -0.499 51.716 52.037 0.296 0.000 0.698 207 A CB 2.384 21.468 19.000 0.140 0.000 1.289 207 A HN 0.625 nan 8.150 nan 0.000 0.404 208 Q N 0.980 120.974 119.800 0.323 0.000 2.305 208 Q HA 0.646 5.034 4.340 0.079 0.000 0.271 208 Q C -2.216 173.890 176.000 0.175 0.000 1.046 208 Q CA -0.670 55.288 55.803 0.259 0.000 0.798 208 Q CB 1.670 30.631 28.738 0.371 0.000 1.286 208 Q HN 0.606 nan 8.270 nan 0.000 0.435 209 L N 3.295 124.596 121.223 0.129 0.000 2.325 209 L HA 0.435 4.823 4.340 0.079 0.000 0.281 209 L C -0.802 176.184 176.870 0.192 0.000 1.004 209 L CA -0.299 54.598 54.840 0.095 0.000 0.823 209 L CB 1.724 43.733 42.059 -0.084 0.000 1.236 209 L HN 0.640 nan 8.230 nan 0.000 0.415 210 D N 1.706 122.218 120.400 0.187 0.000 2.168 210 D HA 0.569 5.256 4.640 0.079 0.000 0.246 210 D C 0.352 176.801 176.300 0.248 0.000 1.050 210 D CA -0.462 53.652 54.000 0.189 0.000 0.857 210 D CB 0.991 41.865 40.800 0.123 0.000 1.169 210 D HN 0.540 nan 8.370 nan 0.000 0.453 211 R N 2.112 122.728 120.500 0.193 0.000 2.615 211 R HA 0.577 4.965 4.340 0.079 0.000 0.448 211 R C 0.126 176.429 176.300 0.006 0.000 1.009 211 R CA -0.693 55.475 56.100 0.113 0.000 1.111 211 R CB 0.498 30.736 30.300 -0.102 0.000 1.461 211 R HN 0.420 nan 8.270 nan 0.000 0.587 212 G N -0.213 108.603 108.800 0.027 0.000 2.333 212 G HA2 -0.031 3.977 3.960 0.079 0.000 0.330 212 G HA3 -0.031 3.977 3.960 0.079 0.000 0.330 212 G C -1.135 173.773 174.900 0.013 0.000 1.465 212 G CA -1.012 44.091 45.100 0.004 0.000 0.996 212 G HN -0.022 nan 8.290 nan 0.000 0.655 213 S N 0.719 116.425 115.700 0.008 0.000 2.711 213 S HA 0.392 4.910 4.470 0.079 0.000 0.335 213 S C 1.639 176.247 174.600 0.014 0.000 1.175 213 S CA 1.896 60.104 58.200 0.014 0.000 1.372 213 S CB -0.222 62.983 63.200 0.009 0.000 1.337 213 S HN 2.475 nan 8.310 nan 0.000 0.572 214 G N 3.929 112.744 108.800 0.025 0.000 2.199 214 G HA2 -0.255 3.752 3.960 0.079 0.000 0.254 214 G HA3 -0.255 3.752 3.960 0.079 0.000 0.254 214 G C -0.139 174.775 174.900 0.022 0.000 0.982 214 G CA -0.303 44.813 45.100 0.026 0.000 0.632 214 G HN 0.658 nan 8.290 nan 0.000 0.529 215 N N 1.228 119.936 118.700 0.014 0.000 2.401 215 N HA 0.504 5.291 4.740 0.079 0.000 0.255 215 N C -0.115 175.423 175.510 0.047 0.000 1.110 215 N CA 0.684 53.736 53.050 0.003 0.000 0.949 215 N CB 1.055 39.516 38.487 -0.042 0.000 1.110 215 N HN 0.613 nan 8.380 nan 0.000 0.490 216 S N 1.243 116.984 115.700 0.069 0.000 2.565 216 S HA 0.398 4.915 4.470 0.079 0.000 0.274 216 S C -1.683 172.987 174.600 0.115 0.000 1.144 216 S CA -0.871 57.406 58.200 0.128 0.000 0.849 216 S CB 1.574 64.845 63.200 0.119 0.000 1.103 216 S HN 0.220 nan 8.310 nan 0.000 0.455 217 V N 3.257 123.258 119.914 0.146 0.000 2.709 217 V HA 0.824 4.991 4.120 0.079 0.000 0.308 217 V C -1.111 175.037 176.094 0.091 0.000 1.062 217 V CA -0.194 62.165 62.300 0.098 0.000 0.901 217 V CB 1.594 33.475 31.823 0.096 0.000 1.003 217 V HN 1.214 nan 8.190 nan 0.000 0.425 218 Q N 6.182 126.021 119.800 0.065 0.000 2.377 218 Q HA 0.734 5.121 4.340 0.079 0.000 0.271 218 Q C -1.235 174.789 176.000 0.039 0.000 1.077 218 Q CA -0.882 54.962 55.803 0.067 0.000 0.820 218 Q CB 2.651 31.422 28.738 0.054 0.000 1.347 218 Q HN 0.819 nan 8.270 nan 0.000 0.444 219 M N 2.180 121.811 119.600 0.051 0.000 2.321 219 M HA 0.459 4.986 4.480 0.079 0.000 0.315 219 M C -1.528 174.789 176.300 0.029 0.000 1.052 219 M CA -0.311 55.012 55.300 0.038 0.000 0.936 219 M CB 2.527 35.161 32.600 0.057 0.000 1.639 219 M HN 0.852 nan 8.290 nan 0.000 0.433 220 T N 5.730 120.285 114.554 0.002 0.000 2.792 220 T HA 0.612 5.009 4.350 0.079 0.000 0.280 220 T C -0.665 174.028 174.700 -0.011 0.000 0.990 220 T CA -0.536 61.560 62.100 -0.007 0.000 0.960 220 T CB 0.991 69.832 68.868 -0.047 0.000 0.939 220 T HN 0.555 nan 8.240 nan 0.000 0.439 221 L N 2.893 124.122 121.223 0.010 0.000 2.331 221 L HA 0.836 5.223 4.340 0.079 0.000 0.275 221 L C 0.384 176.978 176.870 -0.460 0.000 1.022 221 L CA -0.555 54.212 54.840 -0.123 0.000 0.812 221 L CB 1.773 43.884 42.059 0.087 0.000 1.257 221 L HN 0.826 nan 8.230 nan 0.000 0.435 222 S N -0.418 114.752 115.700 -0.883 0.000 2.643 222 S HA 0.483 5.001 4.470 0.079 0.000 0.270 222 S C -0.795 173.160 174.600 -1.075 0.000 1.166 222 S CA -1.140 56.350 58.200 -1.182 0.000 0.815 222 S CB 1.546 64.480 63.200 -0.444 0.000 1.139 222 S HN 0.594 nan 8.310 nan 0.000 0.472 223 K N 0.259 120.262 120.400 -0.660 0.000 3.077 223 K HA -0.120 4.247 4.320 0.079 0.000 0.264 223 K C -0.747 175.765 176.600 -0.147 0.000 1.008 223 K CA 0.857 56.999 56.287 -0.242 0.000 0.740 223 K CB -1.413 30.987 32.500 -0.167 0.000 1.273 223 K HN 0.613 nan 8.250 nan 0.000 0.477 224 W N 0.906 122.225 121.300 0.032 0.000 2.347 224 W HA 0.061 4.769 4.660 0.080 0.000 0.333 224 W C 1.431 177.962 176.519 0.019 0.000 1.383 224 W CA 1.468 58.829 57.345 0.028 0.000 1.283 224 W CB 0.172 29.644 29.460 0.021 0.000 1.253 224 W HN 0.675 nan 8.180 nan 0.000 0.563 225 G N 1.836 110.753 108.800 0.195 0.000 2.179 225 G HA2 -0.333 3.675 3.960 0.079 0.000 0.260 225 G HA3 -0.333 3.675 3.960 0.079 0.000 0.260 225 G C 0.370 175.314 174.900 0.074 0.000 0.977 225 G CA 0.344 45.517 45.100 0.121 0.000 0.641 225 G HN 0.674 nan 8.290 nan 0.000 0.533 226 E N 0.564 120.797 120.200 0.054 0.000 2.458 226 E HA 0.299 4.697 4.350 0.079 0.000 0.264 226 E C 0.603 177.215 176.600 0.020 0.000 1.097 226 E CA 0.222 56.636 56.400 0.024 0.000 0.973 226 E CB 0.319 30.019 29.700 -0.000 0.000 0.963 226 E HN 0.641 nan 8.360 nan 0.000 0.451 227 K N 0.875 121.280 120.400 0.009 0.000 2.234 227 K HA 0.371 4.738 4.320 0.079 0.000 0.282 227 K C -0.781 175.818 176.600 -0.002 0.000 1.039 227 K CA -0.843 55.446 56.287 0.004 0.000 0.928 227 K CB 1.430 33.929 32.500 -0.002 0.000 1.039 227 K HN 0.336 nan 8.250 nan 0.000 0.470 228 V N 0.000 119.912 119.914 -0.003 0.000 2.409 228 V HA 0.000 4.167 4.120 0.079 0.000 0.244 228 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 228 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556