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 3msy_1_B DATA FIRST_RESID 28 DATA SEQUENCE IPXVAPLARE FRGSHXXXTH RATIVTRVHT DAGIIGEAYT GDEHETXFDI DATA SEQUENCE DRIIHEELAP TLIGQDAXAI ERLWDSGYKV TFDILRDRRL GLVALAAVNT DATA SEQUENCE AIWDAVGKAL KXPLWKLWGG YRNELPXIAI GGYYGEPLGS IADEXHNYQE DATA SEQUENCE LGLAGVKFKV GGLSAAEDAA RITAAREAAG DDFIICIDAN QGYKPAVAVD DATA SEQUENCE LSRRIADLNI RWFEEPVEWH NDKRSXRDVR YQGSVPVCAG QTEFSASGCR DATA SEQUENCE DLXETGAIDV CNFDSSWSGG PTAWLRTAAI ATSYDVQXGH HEEPQVSTHL DATA SEQUENCE LASQPHGTIA ECFHPDRDPF WWNXITNRPK LNNGTLTLSD RPGLGWDLNW DATA SEQUENCE DYID 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.119 176.117 0.003 0.000 1.063 28 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 28 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 32 A N 0.081 122.965 122.820 0.107 0.000 2.586 32 A HA 0.824 5.144 4.320 0.001 0.000 0.298 32 A C -3.612 174.131 177.584 0.265 0.000 1.013 32 A CA -0.567 51.539 52.037 0.115 0.000 0.707 32 A CB 1.270 20.254 19.000 -0.025 0.000 1.276 32 A HN 0.187 nan 8.150 nan 0.000 0.414 33 P HA 0.625 nan 4.420 nan 0.000 0.306 33 P C -1.246 176.232 177.300 0.297 0.000 1.385 33 P CA -0.443 62.796 63.100 0.232 0.000 0.915 33 P CB 1.542 33.324 31.700 0.136 0.000 1.013 34 L N 2.951 124.359 121.223 0.308 0.000 2.329 34 L HA 0.903 5.243 4.340 0.001 0.000 0.279 34 L C -1.172 175.851 176.870 0.255 0.000 1.014 34 L CA -0.976 54.050 54.840 0.311 0.000 0.814 34 L CB 1.152 43.434 42.059 0.371 0.000 1.257 34 L HN 0.413 nan 8.230 nan 0.000 0.424 35 A N 5.130 128.126 122.820 0.294 0.000 2.355 35 A HA 0.884 5.204 4.320 0.001 0.000 0.317 35 A C -0.541 177.180 177.584 0.228 0.000 1.094 35 A CA -0.716 51.468 52.037 0.244 0.000 0.764 35 A CB 1.020 20.181 19.000 0.268 0.000 1.230 35 A HN 0.758 nan 8.150 nan 0.000 0.448 36 R N 2.149 122.766 120.500 0.195 0.000 2.545 36 R HA 0.254 4.595 4.340 0.001 0.000 0.289 36 R C -1.115 175.292 176.300 0.178 0.000 1.327 36 R CA -0.270 55.915 56.100 0.141 0.000 1.040 36 R CB 1.638 31.983 30.300 0.074 0.000 1.176 36 R HN 0.887 nan 8.270 nan 0.000 0.518 37 E N 4.131 124.472 120.200 0.235 0.000 2.331 37 E HA 0.386 4.736 4.350 0.001 0.000 0.272 37 E C -0.391 176.477 176.600 0.448 0.000 1.036 37 E CA -0.314 56.276 56.400 0.316 0.000 0.864 37 E CB 0.968 30.793 29.700 0.209 0.000 1.035 37 E HN 0.405 nan 8.360 nan 0.000 0.408 38 F N -1.356 118.625 119.950 0.051 0.000 2.688 38 F HA 0.576 5.103 4.527 0.000 0.000 0.308 38 F C -0.960 174.888 175.800 0.079 0.000 1.117 38 F CA -1.468 56.561 58.000 0.047 0.000 0.976 38 F CB 1.383 40.384 39.000 0.002 0.000 1.291 38 F HN 0.175 nan 8.300 nan 0.000 0.439 39 R N 1.061 121.615 120.500 0.089 0.000 2.828 39 R HA 0.886 5.226 4.340 0.001 0.000 0.264 39 R C -0.730 175.591 176.300 0.036 0.000 1.022 39 R CA -1.326 54.748 56.100 -0.044 0.000 1.021 39 R CB 2.223 32.457 30.300 -0.110 0.000 1.163 39 R HN 1.029 nan 8.270 nan 0.000 0.494 40 G N 0.028 108.844 108.800 0.027 0.000 2.753 40 G HA2 0.395 4.356 3.960 0.001 0.000 0.297 40 G HA3 0.395 4.356 3.960 0.001 0.000 0.297 40 G C -1.119 173.771 174.900 -0.017 0.000 1.430 40 G CA -0.608 44.549 45.100 0.096 0.000 1.040 40 G HN 0.529 nan 8.290 nan 0.000 0.530 41 S N 1.081 116.780 115.700 -0.002 0.000 2.651 41 S HA 0.696 5.166 4.470 0.001 0.000 0.291 41 S C -0.115 174.415 174.600 -0.117 0.000 1.141 41 S CA -0.980 57.127 58.200 -0.155 0.000 1.027 41 S CB 1.418 64.577 63.200 -0.069 0.000 1.043 41 S HN 0.636 nan 8.310 nan 0.000 0.530 47 H N -0.137 118.599 119.070 -0.556 0.000 2.931 47 H HA 0.865 5.421 4.556 0.000 0.000 0.331 47 H C -0.834 174.049 175.328 -0.741 0.000 1.273 47 H CA -0.896 54.643 56.048 -0.849 0.000 1.171 47 H CB 0.968 30.374 29.762 -0.592 0.000 1.898 47 H HN -0.055 nan 8.280 nan 0.000 0.562 48 R N 0.755 120.948 120.500 -0.510 0.000 2.393 48 R HA 0.820 5.160 4.340 0.001 0.000 0.315 48 R C -1.185 174.817 176.300 -0.497 0.000 0.952 48 R CA -0.664 55.095 56.100 -0.568 0.000 0.842 48 R CB 1.287 31.059 30.300 -0.880 0.000 1.163 48 R HN 0.802 nan 8.270 nan 0.000 0.450 49 A N 1.408 124.007 122.820 -0.368 0.000 2.430 49 A HA 0.856 5.177 4.320 0.001 0.000 0.300 49 A C -0.751 176.858 177.584 0.043 0.000 1.124 49 A CA -0.570 51.370 52.037 -0.161 0.000 0.766 49 A CB 2.216 21.073 19.000 -0.239 0.000 1.328 49 A HN 0.573 nan 8.150 nan 0.000 0.424 50 T N -0.302 114.300 114.554 0.080 0.000 2.843 50 T HA 0.433 4.783 4.350 0.001 0.000 0.337 50 T C -1.985 172.841 174.700 0.210 0.000 1.754 50 T CA -0.427 61.780 62.100 0.180 0.000 1.052 50 T CB 0.428 69.516 68.868 0.367 0.000 1.588 50 T HN 0.631 nan 8.240 nan 0.000 0.493 51 I N 3.136 123.860 120.570 0.257 0.000 2.406 51 I HA 0.508 4.678 4.170 0.001 0.000 0.290 51 I C -0.152 176.161 176.117 0.327 0.000 0.999 51 I CA -1.037 60.430 61.300 0.279 0.000 1.124 51 I CB 1.957 40.063 38.000 0.175 0.000 1.289 51 I HN 0.333 nan 8.210 nan 0.000 0.441 52 V N 5.314 125.439 119.914 0.350 0.000 2.465 52 V HA 0.378 4.498 4.120 0.001 0.000 0.279 52 V C 0.244 176.472 176.094 0.223 0.000 1.045 52 V CA -0.153 62.325 62.300 0.297 0.000 0.938 52 V CB 1.504 33.451 31.823 0.207 0.000 0.986 52 V HN 0.726 nan 8.190 nan 0.000 0.467 53 T N 5.764 120.439 114.554 0.201 0.000 2.841 53 T HA 0.592 4.943 4.350 0.001 0.000 0.283 53 T C -0.418 174.368 174.700 0.144 0.000 1.000 53 T CA -0.693 61.501 62.100 0.157 0.000 0.977 53 T CB 1.189 70.132 68.868 0.125 0.000 0.979 53 T HN 0.618 nan 8.240 nan 0.000 0.446 54 R N 1.781 122.354 120.500 0.121 0.000 2.476 54 R HA 0.627 4.968 4.340 0.001 0.000 0.305 54 R C -1.350 174.936 176.300 -0.023 0.000 0.965 54 R CA -0.811 55.308 56.100 0.032 0.000 0.867 54 R CB 1.953 32.261 30.300 0.013 0.000 1.176 54 R HN 0.341 nan 8.270 nan 0.000 0.447 55 V N 4.210 124.089 119.914 -0.058 0.000 2.328 55 V HA 0.235 4.355 4.120 0.001 0.000 0.278 55 V C 0.182 176.231 176.094 -0.076 0.000 1.021 55 V CA -0.793 61.507 62.300 -0.001 0.000 0.838 55 V CB 0.927 32.774 31.823 0.039 0.000 0.999 55 V HN 0.691 nan 8.190 nan 0.000 0.447 56 H N 2.913 122.017 119.070 0.056 0.000 2.525 56 H HA 0.483 5.039 4.556 0.001 0.000 0.339 56 H C 0.369 175.716 175.328 0.031 0.000 1.109 56 H CA -0.143 55.930 56.048 0.043 0.000 1.352 56 H CB 1.989 31.773 29.762 0.038 0.000 1.461 56 H HN 0.704 nan 8.280 nan 0.000 0.533 57 T N -1.611 113.021 114.554 0.129 0.000 2.950 57 T HA 0.033 4.383 4.350 0.001 0.000 0.288 57 T C 1.020 175.759 174.700 0.067 0.000 1.035 57 T CA -0.928 61.217 62.100 0.075 0.000 1.028 57 T CB 1.525 70.417 68.868 0.041 0.000 1.109 57 T HN 0.583 nan 8.240 nan 0.000 0.514 58 D N 0.364 120.790 120.400 0.043 0.000 2.350 58 D HA 0.070 4.710 4.640 0.001 0.000 0.216 58 D C 0.997 177.313 176.300 0.027 0.000 0.968 58 D CA 0.285 54.304 54.000 0.031 0.000 0.894 58 D CB -0.591 40.222 40.800 0.021 0.000 0.909 58 D HN 0.747 nan 8.370 nan 0.000 0.520 59 A N 0.126 122.962 122.820 0.027 0.000 2.257 59 A HA 0.586 4.907 4.320 0.001 0.000 0.290 59 A C 1.523 179.126 177.584 0.031 0.000 1.201 59 A CA -0.105 51.944 52.037 0.022 0.000 0.863 59 A CB 0.189 19.197 19.000 0.015 0.000 1.256 59 A HN 0.156 nan 8.150 nan 0.000 0.506 60 G N -0.843 107.972 108.800 0.026 0.000 3.181 60 G HA2 0.369 4.329 3.960 0.001 0.000 0.219 60 G HA3 0.369 4.329 3.960 0.001 0.000 0.219 60 G C 0.199 175.120 174.900 0.035 0.000 1.182 60 G CA -0.056 45.064 45.100 0.033 0.000 0.791 60 G HN 0.473 nan 8.290 nan 0.000 0.537 61 I N 1.049 121.637 120.570 0.030 0.000 2.396 61 I HA 0.370 4.540 4.170 0.001 0.000 0.292 61 I C -0.294 175.831 176.117 0.013 0.000 0.999 61 I CA -0.472 60.840 61.300 0.020 0.000 1.310 61 I CB 1.744 39.748 38.000 0.008 0.000 1.404 61 I HN -0.118 nan 8.210 nan 0.000 0.496 62 I N 4.675 125.240 120.570 -0.008 0.000 2.447 62 I HA 0.356 4.527 4.170 0.001 0.000 0.287 62 I C 0.416 176.509 176.117 -0.040 0.000 1.023 62 I CA -0.528 60.726 61.300 -0.076 0.000 1.083 62 I CB 1.871 39.790 38.000 -0.135 0.000 1.245 62 I HN 0.602 nan 8.210 nan 0.000 0.434 63 G N 5.560 114.336 108.800 -0.040 0.000 2.339 63 G HA2 0.550 4.510 3.960 0.001 0.000 0.287 63 G HA3 0.550 4.510 3.960 0.001 0.000 0.287 63 G C -0.588 174.333 174.900 0.035 0.000 1.163 63 G CA -0.179 44.930 45.100 0.014 0.000 0.872 63 G HN 0.749 nan 8.290 nan 0.000 0.464 64 E N 0.739 120.989 120.200 0.083 0.000 2.356 64 E HA 0.732 5.083 4.350 0.001 0.000 0.275 64 E C -1.059 175.642 176.600 0.167 0.000 0.904 64 E CA -1.257 55.220 56.400 0.128 0.000 0.757 64 E CB 2.295 32.091 29.700 0.160 0.000 1.232 64 E HN 0.918 nan 8.360 nan 0.000 0.442 65 A N 1.472 124.408 122.820 0.193 0.000 2.590 65 A HA 0.517 4.837 4.320 0.001 0.000 0.294 65 A C -2.013 175.725 177.584 0.256 0.000 1.046 65 A CA -0.972 51.194 52.037 0.215 0.000 0.684 65 A CB 0.752 19.854 19.000 0.170 0.000 1.279 65 A HN 0.734 nan 8.150 nan 0.000 0.415 66 Y N -0.595 119.799 120.300 0.156 0.000 2.446 66 Y HA 0.927 5.478 4.550 0.001 0.000 0.338 66 Y C -0.099 175.900 175.900 0.165 0.000 1.055 66 Y CA -0.620 57.579 58.100 0.164 0.000 1.101 66 Y CB 1.985 40.542 38.460 0.162 0.000 1.221 66 Y HN 0.613 nan 8.280 nan 0.000 0.460 67 T N 1.873 116.557 114.554 0.217 0.000 2.889 67 T HA 0.636 4.987 4.350 0.001 0.000 0.315 67 T C 0.156 174.946 174.700 0.150 0.000 1.291 67 T CA -0.056 62.111 62.100 0.113 0.000 1.028 67 T CB 1.372 70.301 68.868 0.103 0.000 1.235 67 T HN 1.528 nan 8.240 nan 0.000 0.491 68 G N 1.866 110.727 108.800 0.102 0.000 3.035 68 G HA2 0.073 4.033 3.960 0.001 0.000 0.242 68 G HA3 0.073 4.033 3.960 0.001 0.000 0.242 68 G C -0.478 174.431 174.900 0.014 0.000 1.524 68 G CA 1.216 46.352 45.100 0.060 0.000 1.038 68 G HN 1.514 nan 8.290 nan 0.000 0.561 69 D N -0.035 120.375 120.400 0.018 0.000 2.640 69 D HA 0.071 4.711 4.640 0.001 0.000 0.119 69 D C -0.325 175.943 176.300 -0.052 0.000 0.962 69 D CA 1.291 55.273 54.000 -0.031 0.000 0.878 69 D CB -1.294 39.466 40.800 -0.067 0.000 0.753 69 D HN 0.864 nan 8.370 nan 0.000 0.427 70 E N 1.302 121.496 120.200 -0.011 0.000 2.149 70 E HA 0.261 4.611 4.350 0.001 0.000 0.255 70 E C 0.218 176.838 176.600 0.034 0.000 0.888 70 E CA -0.683 55.723 56.400 0.011 0.000 0.742 70 E CB 0.935 30.652 29.700 0.030 0.000 1.164 70 E HN 0.626 nan 8.360 nan 0.000 0.422 71 H N 3.131 122.149 119.070 -0.088 0.000 2.268 71 H HA -0.009 4.547 4.556 0.001 0.000 0.313 71 H C 0.829 176.082 175.328 -0.124 0.000 1.056 71 H CA 0.810 56.783 56.048 -0.125 0.000 1.369 71 H CB 0.655 30.340 29.762 -0.129 0.000 1.422 71 H HN 0.312 nan 8.280 nan 0.000 0.520 72 E N 0.636 120.772 120.200 -0.105 0.000 2.153 72 E HA -0.081 4.270 4.350 0.001 0.000 0.194 72 E C 1.246 177.820 176.600 -0.043 0.000 0.988 72 E CA 1.089 57.402 56.400 -0.144 0.000 0.811 72 E CB -0.334 29.300 29.700 -0.111 0.000 0.746 72 E HN 0.545 nan 8.360 nan 0.000 0.466 76 D N 1.291 121.806 120.400 0.191 0.000 2.117 76 D HA -0.050 4.590 4.640 0.001 0.000 0.197 76 D C 2.253 178.609 176.300 0.093 0.000 0.987 76 D CA 1.684 55.758 54.000 0.124 0.000 0.829 76 D CB 0.003 40.853 40.800 0.084 0.000 0.961 76 D HN 0.281 nan 8.370 nan 0.000 0.460 77 I N 0.046 120.661 120.570 0.074 0.000 2.252 77 I HA -0.202 3.968 4.170 0.001 0.000 0.245 77 I C 1.891 178.045 176.117 0.062 0.000 1.102 77 I CA 1.110 62.443 61.300 0.054 0.000 1.385 77 I CB -0.149 37.878 38.000 0.046 0.000 1.064 77 I HN -0.034 nan 8.210 nan 0.000 0.414 78 D N 0.657 121.118 120.400 0.103 0.000 2.218 78 D HA -0.212 4.428 4.640 0.001 0.000 0.204 78 D C 2.327 178.737 176.300 0.184 0.000 0.976 78 D CA 0.967 55.049 54.000 0.137 0.000 0.853 78 D CB 0.074 41.020 40.800 0.243 0.000 0.939 78 D HN 0.070 nan 8.370 nan 0.000 0.481 79 R N -0.140 120.465 120.500 0.175 0.000 2.073 79 R HA -0.025 4.315 4.340 0.001 0.000 0.229 79 R C 2.271 178.635 176.300 0.108 0.000 1.120 79 R CA 0.936 57.133 56.100 0.161 0.000 0.967 79 R CB -0.149 30.226 30.300 0.126 0.000 0.862 79 R HN 0.277 nan 8.270 nan 0.000 0.436 80 I N 0.598 121.205 120.570 0.061 0.000 2.179 80 I HA -0.299 3.872 4.170 0.001 0.000 0.242 80 I C 2.244 178.359 176.117 -0.003 0.000 1.088 80 I CA 1.257 62.568 61.300 0.019 0.000 1.357 80 I CB -0.248 37.747 38.000 -0.007 0.000 1.051 80 I HN 0.224 nan 8.210 nan 0.000 0.409 81 I N 0.134 120.685 120.570 -0.032 0.000 2.151 81 I HA -0.358 3.812 4.170 0.001 0.000 0.243 81 I C 2.672 178.717 176.117 -0.120 0.000 1.080 81 I CA 1.523 62.757 61.300 -0.110 0.000 1.339 81 I CB -0.646 37.233 38.000 -0.202 0.000 1.039 81 I HN 0.337 nan 8.210 nan 0.000 0.409 82 H N 0.615 119.715 119.070 0.049 0.000 2.343 82 H HA -0.037 4.519 4.556 0.001 0.000 0.303 82 H C 1.954 177.300 175.328 0.030 0.000 1.068 82 H CA 1.298 57.373 56.048 0.045 0.000 1.359 82 H CB -0.050 29.744 29.762 0.054 0.000 1.402 82 H HN 0.467 nan 8.280 nan 0.000 0.515 83 E N 0.098 120.387 120.200 0.149 0.000 2.385 83 E HA -0.020 4.331 4.350 0.001 0.000 0.194 83 E C 1.419 178.046 176.600 0.045 0.000 1.013 83 E CA 0.343 56.794 56.400 0.084 0.000 0.866 83 E CB 0.430 30.172 29.700 0.070 0.000 0.832 83 E HN 0.575 nan 8.360 nan 0.000 0.500 84 E N 0.161 120.377 120.200 0.027 0.000 2.288 84 E HA 0.100 4.450 4.350 0.001 0.000 0.200 84 E C 1.974 178.564 176.600 -0.015 0.000 0.880 84 E CA 0.012 56.411 56.400 -0.003 0.000 0.971 84 E CB 0.312 29.997 29.700 -0.025 0.000 0.954 84 E HN 0.066 nan 8.360 nan 0.000 0.489 85 L N 1.092 122.302 121.223 -0.022 0.000 2.102 85 L HA 0.056 4.396 4.340 0.001 0.000 0.202 85 L C 2.639 179.507 176.870 -0.003 0.000 1.076 85 L CA 0.872 55.693 54.840 -0.031 0.000 0.761 85 L CB -0.395 41.633 42.059 -0.050 0.000 0.921 85 L HN 0.107 nan 8.230 nan 0.000 0.444 86 A N 0.898 123.730 122.820 0.019 0.000 1.903 86 A HA -0.181 4.139 4.320 0.001 0.000 0.219 86 A C -0.168 177.441 177.584 0.042 0.000 1.191 86 A CA 2.079 54.145 52.037 0.048 0.000 0.638 86 A CB -1.987 17.075 19.000 0.104 0.000 0.823 86 A HN 0.280 nan 8.150 nan 0.000 0.451 87 P HA -0.089 nan 4.420 nan 0.000 0.226 87 P C 1.212 178.524 177.300 0.020 0.000 1.146 87 P CA 1.775 64.893 63.100 0.028 0.000 0.773 87 P CB -0.167 31.548 31.700 0.025 0.000 0.772 88 T N -5.439 109.123 114.554 0.013 0.000 3.069 88 T HA 0.230 4.581 4.350 0.001 0.000 0.252 88 T C 1.218 175.926 174.700 0.013 0.000 1.053 88 T CA 0.092 62.198 62.100 0.009 0.000 0.964 88 T CB -0.548 68.318 68.868 -0.004 0.000 1.005 88 T HN 0.013 nan 8.240 nan 0.000 0.532 89 L N -0.534 120.700 121.223 0.019 0.000 2.526 89 L HA 0.494 4.835 4.340 0.001 0.000 0.210 89 L C 0.195 177.083 176.870 0.030 0.000 1.048 89 L CA -0.459 54.396 54.840 0.024 0.000 0.852 89 L CB 0.033 42.108 42.059 0.028 0.000 1.128 89 L HN 0.157 nan 8.230 nan 0.000 0.482 90 I N 1.342 121.933 120.570 0.036 0.000 2.752 90 I HA 0.105 4.275 4.170 0.001 0.000 0.289 90 I C 1.411 177.544 176.117 0.027 0.000 1.197 90 I CA 1.387 62.709 61.300 0.037 0.000 1.432 90 I CB 0.285 38.309 38.000 0.039 0.000 1.359 90 I HN 0.376 nan 8.210 nan 0.000 0.571 91 G N 3.649 112.464 108.800 0.026 0.000 2.284 91 G HA2 -0.215 3.746 3.960 0.001 0.000 0.247 91 G HA3 -0.215 3.746 3.960 0.001 0.000 0.247 91 G C 0.475 175.385 174.900 0.017 0.000 1.012 91 G CA -0.283 44.828 45.100 0.020 0.000 0.618 91 G HN 0.526 nan 8.290 nan 0.000 0.521 92 Q N 0.853 120.664 119.800 0.018 0.000 2.396 92 Q HA 0.463 4.804 4.340 0.001 0.000 0.221 92 Q C -0.355 175.650 176.000 0.008 0.000 1.025 92 Q CA -0.231 55.580 55.803 0.013 0.000 0.946 92 Q CB 0.747 29.493 28.738 0.014 0.000 1.224 92 Q HN 0.421 nan 8.270 nan 0.000 0.539 93 D N -0.177 120.225 120.400 0.002 0.000 2.295 93 D HA 0.398 5.038 4.640 0.001 0.000 0.248 93 D C -0.590 175.698 176.300 -0.020 0.000 1.154 93 D CA -0.188 53.808 54.000 -0.007 0.000 0.857 93 D CB 0.739 41.534 40.800 -0.008 0.000 1.117 93 D HN 0.544 nan 8.370 nan 0.000 0.468 97 I N 0.384 120.868 120.570 -0.143 0.000 2.145 97 I HA -0.238 3.932 4.170 0.001 0.000 0.244 97 I C 2.347 178.471 176.117 0.012 0.000 1.075 97 I CA 1.738 62.936 61.300 -0.169 0.000 1.332 97 I CB -0.884 36.853 38.000 -0.439 0.000 1.033 97 I HN 0.524 nan 8.210 nan 0.000 0.410 98 E N 0.368 120.580 120.200 0.020 0.000 2.118 98 E HA -0.222 4.128 4.350 0.001 0.000 0.195 98 E C 2.281 178.963 176.600 0.136 0.000 0.992 98 E CA 1.006 57.453 56.400 0.079 0.000 0.804 98 E CB -0.350 29.374 29.700 0.040 0.000 0.741 98 E HN 0.481 nan 8.360 nan 0.000 0.458 99 R N 0.401 120.952 120.500 0.085 0.000 2.062 99 R HA -0.006 4.335 4.340 0.001 0.000 0.229 99 R C 2.565 178.922 176.300 0.095 0.000 1.128 99 R CA 0.741 56.890 56.100 0.082 0.000 0.960 99 R CB -0.129 30.198 30.300 0.045 0.000 0.855 99 R HN 0.115 nan 8.270 nan 0.000 0.432 100 L N -0.394 120.880 121.223 0.085 0.000 2.093 100 L HA -0.199 4.142 4.340 0.001 0.000 0.208 100 L C 2.468 179.401 176.870 0.106 0.000 1.085 100 L CA 0.980 55.862 54.840 0.071 0.000 0.755 100 L CB -0.755 41.331 42.059 0.045 0.000 0.904 100 L HN 0.478 nan 8.230 nan 0.000 0.435 101 W N 2.275 123.580 121.300 0.008 0.000 2.378 101 W HA -0.247 4.413 4.660 0.001 0.000 0.313 101 W C 2.054 178.601 176.519 0.048 0.000 1.197 101 W CA 2.091 59.458 57.345 0.036 0.000 1.304 101 W CB -0.348 29.135 29.460 0.039 0.000 1.148 101 W HN 0.300 nan 8.180 nan 0.000 0.494 102 D N 0.400 120.973 120.400 0.288 0.000 2.158 102 D HA -0.229 4.411 4.640 0.001 0.000 0.197 102 D C 2.384 178.724 176.300 0.068 0.000 0.995 102 D CA 2.854 56.968 54.000 0.190 0.000 0.846 102 D CB -0.251 40.661 40.800 0.187 0.000 0.941 102 D HN 0.143 nan 8.370 nan 0.000 0.456 103 S N -1.572 114.148 115.700 0.032 0.000 2.446 103 S HA 0.087 4.558 4.470 0.001 0.000 0.225 103 S C 2.200 176.759 174.600 -0.069 0.000 1.016 103 S CA 0.626 58.830 58.200 0.007 0.000 0.943 103 S CB -0.329 62.882 63.200 0.018 0.000 0.786 103 S HN 0.283 nan 8.310 nan 0.000 0.508 104 G N 0.067 108.782 108.800 -0.142 0.000 2.430 104 G HA2 -0.116 3.845 3.960 0.001 0.000 0.216 104 G HA3 -0.116 3.845 3.960 0.001 0.000 0.216 104 G C 1.151 175.848 174.900 -0.338 0.000 1.146 104 G CA 0.412 45.378 45.100 -0.224 0.000 0.793 104 G HN 0.539 nan 8.290 nan 0.000 0.537 105 Y N 2.575 122.519 120.300 -0.593 0.000 2.556 105 Y HA -0.197 4.353 4.550 0.001 0.000 0.290 105 Y C 2.704 178.144 175.900 -0.766 0.000 1.149 105 Y CA 1.630 59.329 58.100 -0.668 0.000 1.329 105 Y CB 0.028 38.161 38.460 -0.545 0.000 0.975 105 Y HN 0.381 nan 8.280 nan 0.000 0.561 106 K N -0.113 119.943 120.400 -0.574 0.000 2.209 106 K HA -0.145 4.176 4.320 0.001 0.000 0.204 106 K C 1.617 177.839 176.600 -0.631 0.000 1.048 106 K CA 1.798 57.680 56.287 -0.675 0.000 0.940 106 K CB -1.041 31.372 32.500 -0.144 0.000 0.729 106 K HN 0.324 nan 8.250 nan 0.000 0.451 107 V N 0.240 119.868 119.914 -0.477 0.000 3.241 107 V HA -0.116 4.004 4.120 0.001 0.000 0.269 107 V C 2.031 177.885 176.094 -0.401 0.000 1.151 107 V CA 1.716 63.815 62.300 -0.335 0.000 1.158 107 V CB -1.192 30.485 31.823 -0.244 0.000 0.764 107 V HN 0.566 nan 8.190 nan 0.000 0.508 108 T N -4.357 109.782 114.554 -0.691 0.000 3.107 108 T HA 0.183 4.533 4.350 0.001 0.000 0.249 108 T C 1.211 175.693 174.700 -0.363 0.000 1.096 108 T CA 0.259 61.993 62.100 -0.610 0.000 1.012 108 T CB -0.398 67.937 68.868 -0.889 0.000 0.977 108 T HN 0.379 nan 8.240 nan 0.000 0.527 109 F N 1.724 121.513 119.950 -0.269 0.000 2.512 109 F HA 0.321 4.848 4.527 0.000 0.000 0.296 109 F C 1.212 176.939 175.800 -0.123 0.000 1.110 109 F CA -1.413 56.482 58.000 -0.175 0.000 1.446 109 F CB -0.829 38.093 39.000 -0.128 0.000 1.092 109 F HN 0.178 nan 8.300 nan 0.000 0.554 110 D N 1.552 121.981 120.400 0.048 0.000 2.586 110 D HA -0.101 4.539 4.640 0.001 0.000 0.234 110 D C 1.303 177.602 176.300 -0.001 0.000 1.132 110 D CA 0.346 54.353 54.000 0.011 0.000 0.860 110 D CB 0.699 41.484 40.800 -0.026 0.000 1.159 110 D HN -0.026 nan 8.370 nan 0.000 0.490 111 I N 4.138 124.711 120.570 0.005 0.000 3.226 111 I HA -0.111 4.059 4.170 0.001 0.000 0.277 111 I C 1.703 177.816 176.117 -0.006 0.000 1.243 111 I CA 0.539 61.838 61.300 -0.002 0.000 1.459 111 I CB -0.301 37.698 38.000 -0.000 0.000 1.093 111 I HN 0.436 nan 8.210 nan 0.000 0.453 112 L N 1.674 122.893 121.223 -0.007 0.000 2.685 112 L HA 0.200 4.541 4.340 0.001 0.000 0.233 112 L C 0.678 177.543 176.870 -0.009 0.000 1.173 112 L CA -0.047 54.790 54.840 -0.005 0.000 0.961 112 L CB -0.330 41.729 42.059 -0.001 0.000 1.217 112 L HN 0.284 nan 8.230 nan 0.000 0.478 113 R N -2.117 118.371 120.500 -0.021 0.000 2.710 113 R HA 0.293 4.633 4.340 0.001 0.000 0.270 113 R C -1.218 175.052 176.300 -0.049 0.000 1.021 113 R CA -0.964 55.121 56.100 -0.025 0.000 0.889 113 R CB 1.043 31.329 30.300 -0.024 0.000 1.243 113 R HN -0.225 nan 8.270 nan 0.000 0.464 114 D N 1.266 121.641 120.400 -0.041 0.000 2.531 114 D HA -0.052 4.588 4.640 0.001 0.000 0.239 114 D C 0.678 176.884 176.300 -0.157 0.000 1.144 114 D CA 0.414 54.374 54.000 -0.067 0.000 0.869 114 D CB 0.909 41.700 40.800 -0.014 0.000 1.160 114 D HN 0.590 nan 8.370 nan 0.000 0.484 115 R N 3.214 123.532 120.500 -0.304 0.000 2.241 115 R HA -0.101 4.239 4.340 0.001 0.000 0.224 115 R C 1.730 177.754 176.300 -0.460 0.000 1.101 115 R CA 0.585 56.411 56.100 -0.455 0.000 0.995 115 R CB 0.218 30.076 30.300 -0.736 0.000 0.870 115 R HN 0.344 nan 8.270 nan 0.000 0.463 116 R N 0.499 120.775 120.500 -0.373 0.000 2.096 116 R HA -0.100 4.240 4.340 0.001 0.000 0.235 116 R C 2.204 178.483 176.300 -0.035 0.000 1.127 116 R CA 0.946 56.943 56.100 -0.172 0.000 0.968 116 R CB -0.717 29.609 30.300 0.044 0.000 0.861 116 R HN 0.302 nan 8.270 nan 0.000 0.440 117 L N -0.593 120.610 121.223 -0.034 0.000 1.978 117 L HA -0.189 4.151 4.340 0.001 0.000 0.218 117 L C 2.513 179.359 176.870 -0.039 0.000 1.075 117 L CA 1.929 56.765 54.840 -0.005 0.000 0.767 117 L CB -1.212 40.838 42.059 -0.015 0.000 0.890 117 L HN 0.306 nan 8.230 nan 0.000 0.434 118 G N -0.288 108.448 108.800 -0.105 0.000 2.432 118 G HA2 -0.189 3.772 3.960 0.001 0.000 0.219 118 G HA3 -0.189 3.772 3.960 0.001 0.000 0.219 118 G C 1.653 176.467 174.900 -0.145 0.000 1.135 118 G CA 0.527 45.539 45.100 -0.146 0.000 0.767 118 G HN 0.225 nan 8.290 nan 0.000 0.550 119 L N 0.085 121.230 121.223 -0.130 0.000 2.093 119 L HA -0.040 4.300 4.340 0.001 0.000 0.208 119 L C 2.925 179.822 176.870 0.045 0.000 1.085 119 L CA 0.319 55.125 54.840 -0.057 0.000 0.755 119 L CB -0.267 41.757 42.059 -0.059 0.000 0.904 119 L HN 0.091 nan 8.230 nan 0.000 0.435 120 V N -0.219 119.744 119.914 0.082 0.000 2.453 120 V HA -0.212 3.908 4.120 0.001 0.000 0.247 120 V C 2.664 178.811 176.094 0.088 0.000 1.048 120 V CA 1.622 64.005 62.300 0.139 0.000 1.049 120 V CB -0.596 31.333 31.823 0.177 0.000 0.672 120 V HN 0.453 nan 8.190 nan 0.000 0.457 121 A N -0.153 122.688 122.820 0.034 0.000 1.898 121 A HA -0.172 4.148 4.320 0.001 0.000 0.216 121 A C 2.138 179.720 177.584 -0.002 0.000 1.181 121 A CA 1.910 53.953 52.037 0.009 0.000 0.620 121 A CB -0.540 18.446 19.000 -0.024 0.000 0.819 121 A HN 0.448 nan 8.150 nan 0.000 0.442 122 L N -0.332 120.865 121.223 -0.043 0.000 2.083 122 L HA -0.042 4.298 4.340 0.001 0.000 0.209 122 L C 2.599 179.503 176.870 0.057 0.000 1.083 122 L CA 2.043 56.830 54.840 -0.089 0.000 0.752 122 L CB -0.560 41.340 42.059 -0.266 0.000 0.899 122 L HN 0.333 nan 8.230 nan 0.000 0.433 123 A N -0.664 122.236 122.820 0.133 0.000 1.929 123 A HA -0.004 4.317 4.320 0.001 0.000 0.216 123 A C 2.452 180.158 177.584 0.202 0.000 1.176 123 A CA 1.408 53.587 52.037 0.236 0.000 0.628 123 A CB -1.039 18.096 19.000 0.225 0.000 0.816 123 A HN 0.533 nan 8.150 nan 0.000 0.444 124 A N -0.227 122.679 122.820 0.144 0.000 1.883 124 A HA -0.052 4.269 4.320 0.001 0.000 0.217 124 A C 2.179 179.844 177.584 0.135 0.000 1.186 124 A CA 2.128 54.245 52.037 0.133 0.000 0.624 124 A CB -0.948 18.112 19.000 0.100 0.000 0.822 124 A HN 0.586 nan 8.150 nan 0.000 0.444 125 V N 0.206 120.185 119.914 0.109 0.000 2.488 125 V HA -0.154 3.966 4.120 0.001 0.000 0.246 125 V C 2.245 178.434 176.094 0.159 0.000 1.046 125 V CA 1.913 64.274 62.300 0.103 0.000 1.053 125 V CB -1.306 30.547 31.823 0.050 0.000 0.679 125 V HN 0.676 nan 8.190 nan 0.000 0.458 126 N N 1.039 119.875 118.700 0.227 0.000 2.166 126 N HA -0.168 4.572 4.740 0.001 0.000 0.186 126 N C 1.730 177.504 175.510 0.440 0.000 1.019 126 N CA 2.155 55.417 53.050 0.353 0.000 0.856 126 N CB -0.294 38.525 38.487 0.553 0.000 0.993 126 N HN 0.471 nan 8.380 nan 0.000 0.426 127 T N -0.395 114.386 114.554 0.379 0.000 2.737 127 T HA 0.021 4.371 4.350 0.001 0.000 0.265 127 T C 1.874 176.773 174.700 0.332 0.000 1.038 127 T CA 1.211 63.547 62.100 0.395 0.000 1.144 127 T CB -0.626 68.405 68.868 0.270 0.000 0.866 127 T HN 0.412 nan 8.240 nan 0.000 0.434 128 A N 1.466 124.424 122.820 0.230 0.000 1.883 128 A HA -0.055 4.265 4.320 0.001 0.000 0.217 128 A C 2.290 179.963 177.584 0.148 0.000 1.186 128 A CA 1.354 53.492 52.037 0.167 0.000 0.624 128 A CB -0.915 18.161 19.000 0.125 0.000 0.822 128 A HN 0.510 nan 8.150 nan 0.000 0.444 129 I N -2.499 118.150 120.570 0.131 0.000 2.151 129 I HA -0.339 3.831 4.170 0.001 0.000 0.243 129 I C 2.505 178.655 176.117 0.054 0.000 1.080 129 I CA 1.694 63.023 61.300 0.047 0.000 1.339 129 I CB -0.440 37.548 38.000 -0.020 0.000 1.039 129 I HN 0.554 nan 8.210 nan 0.000 0.409 130 W N 1.266 122.648 121.300 0.136 0.000 2.342 130 W HA -0.272 4.388 4.660 0.001 0.000 0.297 130 W C 2.319 178.839 176.519 0.002 0.000 1.213 130 W CA 1.579 59.010 57.345 0.143 0.000 1.251 130 W CB -0.306 29.364 29.460 0.350 0.000 1.136 130 W HN 0.228 nan 8.180 nan 0.000 0.526 131 D N -0.531 120.010 120.400 0.236 0.000 2.219 131 D HA -0.145 4.496 4.640 0.001 0.000 0.205 131 D C 2.099 178.412 176.300 0.021 0.000 0.970 131 D CA 1.673 55.708 54.000 0.059 0.000 0.851 131 D CB -0.190 40.649 40.800 0.066 0.000 0.943 131 D HN 0.023 nan 8.370 nan 0.000 0.488 132 A N 0.112 122.956 122.820 0.040 0.000 1.854 132 A HA -0.045 4.276 4.320 0.001 0.000 0.214 132 A C 2.496 180.074 177.584 -0.010 0.000 1.192 132 A CA 1.776 53.817 52.037 0.007 0.000 0.611 132 A CB -1.136 17.867 19.000 0.004 0.000 0.832 132 A HN 0.328 nan 8.150 nan 0.000 0.442 133 V N -1.304 118.604 119.914 -0.010 0.000 2.515 133 V HA 0.007 4.127 4.120 0.001 0.000 0.250 133 V C 2.200 178.285 176.094 -0.015 0.000 1.058 133 V CA 2.117 64.403 62.300 -0.023 0.000 1.064 133 V CB -1.505 30.281 31.823 -0.061 0.000 0.675 133 V HN 0.408 nan 8.190 nan 0.000 0.461 134 G N 0.432 109.224 108.800 -0.013 0.000 2.446 134 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 134 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 134 G C 1.634 176.468 174.900 -0.110 0.000 1.168 134 G CA 1.096 46.133 45.100 -0.105 0.000 0.771 134 G HN 0.561 nan 8.290 nan 0.000 0.551 135 K N 0.576 120.926 120.400 -0.083 0.000 2.057 135 K HA 0.087 4.407 4.320 0.001 0.000 0.207 135 K C 2.790 179.360 176.600 -0.049 0.000 1.049 135 K CA 0.970 57.217 56.287 -0.067 0.000 0.931 135 K CB -0.202 32.271 32.500 -0.044 0.000 0.714 135 K HN 0.262 nan 8.250 nan 0.000 0.440 136 A N 0.687 123.485 122.820 -0.038 0.000 2.172 136 A HA -0.025 4.295 4.320 0.001 0.000 0.216 136 A C 1.662 179.226 177.584 -0.034 0.000 1.154 136 A CA 0.974 52.994 52.037 -0.029 0.000 0.701 136 A CB -0.264 18.723 19.000 -0.022 0.000 0.789 136 A HN 0.181 nan 8.150 nan 0.000 0.465 137 L N -1.801 119.394 121.223 -0.047 0.000 2.766 137 L HA 0.188 4.528 4.340 0.001 0.000 0.242 137 L C 0.158 176.988 176.870 -0.067 0.000 1.136 137 L CA -0.267 54.542 54.840 -0.050 0.000 0.933 137 L CB -0.083 41.947 42.059 -0.049 0.000 1.241 137 L HN 0.262 nan 8.230 nan 0.000 0.522 141 L N 1.002 121.697 121.223 -0.880 0.000 2.081 141 L HA -0.117 4.223 4.340 0.001 0.000 0.212 141 L C 2.526 178.883 176.870 -0.856 0.000 1.080 141 L CA 1.945 56.047 54.840 -1.230 0.000 0.754 141 L CB -1.155 39.828 42.059 -1.793 0.000 0.893 141 L HN 0.701 nan 8.230 nan 0.000 0.433 142 W N -0.340 120.851 121.300 -0.182 0.000 2.374 142 W HA -0.200 4.460 4.660 0.000 0.000 0.288 142 W C 2.082 178.617 176.519 0.026 0.000 1.218 142 W CA 1.168 58.572 57.345 0.098 0.000 1.245 142 W CB -0.894 28.679 29.460 0.188 0.000 1.126 142 W HN 0.236 nan 8.180 nan 0.000 0.545 143 K N 0.732 120.460 120.400 -1.119 0.000 2.067 143 K HA -0.114 4.206 4.320 0.001 0.000 0.203 143 K C 2.316 178.658 176.600 -0.430 0.000 1.048 143 K CA 0.930 56.635 56.287 -0.970 0.000 0.954 143 K CB -0.377 31.308 32.500 -1.359 0.000 0.737 143 K HN 0.034 nan 8.250 nan 0.000 0.444 144 L N 0.506 121.449 121.223 -0.467 0.000 2.127 144 L HA -0.145 4.195 4.340 0.001 0.000 0.211 144 L C 1.314 178.151 176.870 -0.054 0.000 1.089 144 L CA 1.529 56.208 54.840 -0.268 0.000 0.757 144 L CB -0.336 41.520 42.059 -0.338 0.000 0.899 144 L HN 0.351 nan 8.230 nan 0.000 0.434 145 W N -0.691 120.520 121.300 -0.148 0.000 3.256 145 W HA 0.428 5.088 4.660 0.000 0.000 0.269 145 W C 1.579 178.099 176.519 0.002 0.000 1.310 145 W CA 0.621 57.896 57.345 -0.117 0.000 1.673 145 W CB -0.446 28.911 29.460 -0.172 0.000 1.115 145 W HN 0.413 nan 8.180 nan 0.000 0.686 146 G N -1.625 107.302 108.800 0.211 0.000 3.819 146 G HA2 0.029 3.989 3.960 0.001 0.000 0.210 146 G HA3 0.029 3.989 3.960 0.001 0.000 0.210 146 G C 0.948 175.969 174.900 0.200 0.000 1.018 146 G CA -0.115 45.110 45.100 0.209 0.000 0.882 146 G HN 0.437 nan 8.290 nan 0.000 0.377 147 G N -0.106 108.837 108.800 0.239 0.000 2.249 147 G HA2 -0.296 3.664 3.960 0.001 0.000 0.273 147 G HA3 -0.296 3.664 3.960 0.001 0.000 0.273 147 G C 0.772 175.907 174.900 0.392 0.000 1.036 147 G CA 1.162 46.437 45.100 0.291 0.000 0.824 147 G HN 1.471 nan 8.290 nan 0.000 0.504 148 Y N 0.864 121.332 120.300 0.281 0.000 2.145 148 Y HA 0.030 4.581 4.550 0.000 0.000 0.286 148 Y C 1.684 177.701 175.900 0.195 0.000 1.145 148 Y CA 2.389 60.614 58.100 0.208 0.000 1.148 148 Y CB 0.161 38.733 38.460 0.186 0.000 0.981 148 Y HN 0.766 nan 8.280 nan 0.000 0.507 149 R N -0.962 119.654 120.500 0.193 0.000 2.766 149 R HA 0.294 4.635 4.340 0.001 0.000 0.270 149 R C -0.822 175.376 176.300 -0.171 0.000 1.035 149 R CA -0.206 55.874 56.100 -0.032 0.000 0.911 149 R CB 0.278 30.541 30.300 -0.061 0.000 1.243 149 R HN 0.149 nan 8.270 nan 0.000 0.460 150 N N -0.223 118.196 118.700 -0.469 0.000 2.241 150 N HA 0.105 4.846 4.740 0.001 0.000 0.238 150 N C -0.980 174.206 175.510 -0.539 0.000 1.244 150 N CA -0.366 52.108 53.050 -0.959 0.000 0.880 150 N CB 1.027 38.578 38.487 -1.560 0.000 1.179 150 N HN 0.717 nan 8.380 nan 0.000 0.513 151 E N 0.860 120.886 120.200 -0.289 0.000 2.308 151 E HA 0.497 4.848 4.350 0.001 0.000 0.275 151 E C -1.750 174.792 176.600 -0.097 0.000 0.890 151 E CA -0.769 55.523 56.400 -0.180 0.000 0.754 151 E CB 1.502 31.118 29.700 -0.140 0.000 1.207 151 E HN 0.170 nan 8.360 nan 0.000 0.426 152 L N 0.525 121.699 121.223 -0.080 0.000 2.671 152 L HA 0.717 5.057 4.340 0.001 0.000 0.259 152 L C -2.970 173.866 176.870 -0.056 0.000 1.021 152 L CA -2.191 52.622 54.840 -0.045 0.000 0.871 152 L CB 0.464 42.507 42.059 -0.027 0.000 1.472 152 L HN 0.332 nan 8.230 nan 0.000 0.410 156 A N 4.395 126.975 122.820 -0.399 0.000 2.303 156 A HA 0.843 5.163 4.320 0.001 0.000 0.317 156 A C -0.507 176.824 177.584 -0.421 0.000 1.149 156 A CA -0.624 51.136 52.037 -0.462 0.000 0.822 156 A CB 0.846 19.306 19.000 -0.900 0.000 1.131 156 A HN 0.643 nan 8.150 nan 0.000 0.493 157 I N 2.965 123.373 120.570 -0.270 0.000 2.282 157 I HA 0.438 4.608 4.170 0.001 0.000 0.290 157 I C 0.901 177.002 176.117 -0.027 0.000 1.090 157 I CA 0.262 61.469 61.300 -0.155 0.000 1.231 157 I CB 0.694 38.593 38.000 -0.167 0.000 1.434 157 I HN 0.783 nan 8.210 nan 0.000 0.487 158 G N 2.725 111.432 108.800 -0.155 0.000 3.247 158 G HA2 0.568 4.529 3.960 0.001 0.000 0.199 158 G HA3 0.568 4.529 3.960 0.001 0.000 0.199 158 G C 0.484 175.122 174.900 -0.437 0.000 1.172 158 G CA -0.277 44.741 45.100 -0.137 0.000 0.844 158 G HN 0.699 nan 8.290 nan 0.000 0.619 159 G N -1.553 107.087 108.800 -0.267 0.000 2.198 159 G HA2 -0.227 3.733 3.960 0.001 0.000 0.257 159 G HA3 -0.227 3.733 3.960 0.001 0.000 0.257 159 G C -0.006 174.382 174.900 -0.853 0.000 1.042 159 G CA 0.360 44.994 45.100 -0.776 0.000 0.791 159 G HN 0.648 nan 8.290 nan 0.000 0.502 160 Y N -0.630 119.467 120.300 -0.338 0.000 2.610 160 Y HA 0.390 4.940 4.550 0.001 0.000 0.332 160 Y C 1.244 176.989 175.900 -0.258 0.000 1.201 160 Y CA -0.307 57.625 58.100 -0.279 0.000 1.465 160 Y CB 0.256 38.638 38.460 -0.130 0.000 1.283 160 Y HN 0.266 nan 8.280 nan 0.000 0.563 161 Y N 1.109 121.433 120.300 0.040 0.000 2.511 161 Y HA 0.300 4.851 4.550 0.001 0.000 0.332 161 Y C 1.343 177.259 175.900 0.028 0.000 1.177 161 Y CA 0.780 58.884 58.100 0.007 0.000 1.422 161 Y CB 0.513 38.978 38.460 0.007 0.000 1.271 161 Y HN 0.838 nan 8.280 nan 0.000 0.550 162 G N 0.928 109.838 108.800 0.184 0.000 2.213 162 G HA2 -0.287 3.673 3.960 0.001 0.000 0.226 162 G HA3 -0.287 3.673 3.960 0.001 0.000 0.226 162 G C 0.191 175.123 174.900 0.053 0.000 0.992 162 G CA -0.051 45.106 45.100 0.094 0.000 0.632 162 G HN 0.749 nan 8.290 nan 0.000 0.511 163 E N -0.746 119.487 120.200 0.054 0.000 2.252 163 E HA -0.200 4.150 4.350 0.001 0.000 0.218 163 E C -1.060 175.536 176.600 -0.006 0.000 1.253 163 E CA 0.542 56.956 56.400 0.023 0.000 0.705 163 E CB -0.837 28.875 29.700 0.021 0.000 1.172 163 E HN 0.580 nan 8.360 nan 0.000 0.369 164 P HA -0.124 nan 4.420 nan 0.000 0.239 164 P C 0.586 177.818 177.300 -0.113 0.000 1.184 164 P CA 1.016 64.070 63.100 -0.075 0.000 0.760 164 P CB 0.216 31.841 31.700 -0.126 0.000 0.884 165 L N -1.619 119.547 121.223 -0.096 0.000 3.289 165 L HA 0.466 4.807 4.340 0.001 0.000 0.291 165 L C 1.011 177.809 176.870 -0.121 0.000 1.279 165 L CA -0.158 54.580 54.840 -0.169 0.000 1.025 165 L CB 0.345 42.273 42.059 -0.218 0.000 1.413 165 L HN 0.062 nan 8.230 nan 0.000 0.593 166 G N 0.787 109.542 108.800 -0.075 0.000 2.548 166 G HA2 -0.219 3.741 3.960 0.001 0.000 0.208 166 G HA3 -0.219 3.741 3.960 0.001 0.000 0.208 166 G C -0.208 174.674 174.900 -0.030 0.000 1.308 166 G CA -0.230 44.838 45.100 -0.053 0.000 0.924 166 G HN 0.348 nan 8.290 nan 0.000 0.540 167 S N -0.862 114.822 115.700 -0.027 0.000 2.645 167 S HA 0.607 5.078 4.470 0.001 0.000 0.266 167 S C 1.807 176.401 174.600 -0.011 0.000 1.258 167 S CA 0.096 58.290 58.200 -0.010 0.000 0.990 167 S CB 1.108 64.299 63.200 -0.015 0.000 0.967 167 S HN 0.995 nan 8.310 nan 0.000 0.556 168 I N 1.168 121.754 120.570 0.026 0.000 2.335 168 I HA -0.176 3.995 4.170 0.001 0.000 0.251 168 I C 2.776 178.849 176.117 -0.073 0.000 1.129 168 I CA 1.555 62.892 61.300 0.061 0.000 1.402 168 I CB -0.889 37.186 38.000 0.124 0.000 1.069 168 I HN 0.839 nan 8.210 nan 0.000 0.424 169 A N 0.740 123.477 122.820 -0.138 0.000 1.855 169 A HA -0.204 4.116 4.320 0.001 0.000 0.215 169 A C 2.011 179.348 177.584 -0.411 0.000 1.191 169 A CA 1.839 53.683 52.037 -0.322 0.000 0.613 169 A CB -0.604 18.268 19.000 -0.212 0.000 0.829 169 A HN 0.320 nan 8.150 nan 0.000 0.442 170 D N 0.238 120.530 120.400 -0.179 0.000 2.133 170 D HA -0.116 4.524 4.640 0.001 0.000 0.195 170 D C 1.160 177.375 176.300 -0.142 0.000 0.997 170 D CA 0.854 54.794 54.000 -0.099 0.000 0.840 170 D CB -0.350 40.415 40.800 -0.057 0.000 0.947 170 D HN 0.663 nan 8.370 nan 0.000 0.452 174 N N 1.217 119.894 118.700 -0.038 0.000 2.137 174 N HA -0.159 4.581 4.740 0.001 0.000 0.190 174 N C 1.171 176.650 175.510 -0.051 0.000 1.017 174 N CA 1.790 54.778 53.050 -0.104 0.000 0.859 174 N CB -0.067 38.293 38.487 -0.212 0.000 1.002 174 N HN 0.316 nan 8.380 nan 0.000 0.428 175 Y N 1.169 121.550 120.300 0.135 0.000 2.314 175 Y HA 0.069 4.619 4.550 0.000 0.000 0.293 175 Y C 2.544 178.559 175.900 0.192 0.000 1.129 175 Y CA 0.636 58.849 58.100 0.189 0.000 1.201 175 Y CB -0.458 38.191 38.460 0.315 0.000 0.999 175 Y HN 0.189 nan 8.280 nan 0.000 0.541 176 Q N -0.387 119.560 119.800 0.244 0.000 2.123 176 Q HA -0.191 4.150 4.340 0.001 0.000 0.199 176 Q C 1.995 178.061 176.000 0.110 0.000 0.966 176 Q CA 1.389 57.288 55.803 0.160 0.000 0.845 176 Q CB -0.048 28.676 28.738 -0.023 0.000 0.907 176 Q HN 0.278 nan 8.270 nan 0.000 0.439 177 E N 1.143 121.384 120.200 0.069 0.000 2.204 177 E HA -0.115 4.235 4.350 0.001 0.000 0.194 177 E C 1.482 178.115 176.600 0.054 0.000 0.989 177 E CA 0.864 57.284 56.400 0.034 0.000 0.824 177 E CB -0.094 29.606 29.700 -0.000 0.000 0.756 177 E HN 0.316 nan 8.360 nan 0.000 0.477 178 L N -1.184 120.093 121.223 0.091 0.000 2.552 178 L HA 0.182 4.522 4.340 0.001 0.000 0.227 178 L C 1.530 178.498 176.870 0.163 0.000 1.146 178 L CA 0.545 55.449 54.840 0.107 0.000 0.858 178 L CB -0.119 42.007 42.059 0.113 0.000 0.969 178 L HN 0.424 nan 8.230 nan 0.000 0.451 179 G N -0.009 108.886 108.800 0.158 0.000 2.157 179 G HA2 -0.252 3.709 3.960 0.001 0.000 0.239 179 G HA3 -0.252 3.709 3.960 0.001 0.000 0.239 179 G C 0.200 175.196 174.900 0.160 0.000 0.982 179 G CA -0.356 44.830 45.100 0.145 0.000 0.650 179 G HN 0.178 nan 8.290 nan 0.000 0.527 180 L N 0.286 121.634 121.223 0.209 0.000 2.439 180 L HA 0.514 4.854 4.340 0.001 0.000 0.269 180 L C 1.992 178.935 176.870 0.122 0.000 1.179 180 L CA 0.170 55.104 54.840 0.155 0.000 0.828 180 L CB 0.993 43.154 42.059 0.170 0.000 1.106 180 L HN 0.217 nan 8.230 nan 0.000 0.467 181 A N 2.031 124.835 122.820 -0.026 0.000 2.119 181 A HA 0.388 4.708 4.320 0.001 0.000 0.216 181 A C 0.944 178.281 177.584 -0.413 0.000 1.152 181 A CA 1.200 53.173 52.037 -0.108 0.000 0.708 181 A CB -0.262 18.659 19.000 -0.133 0.000 0.805 181 A HN 0.934 nan 8.150 nan 0.000 0.460 182 G N -2.615 105.827 108.800 -0.597 0.000 2.392 182 G HA2 0.437 4.397 3.960 0.001 0.000 0.260 182 G HA3 0.437 4.397 3.960 0.001 0.000 0.260 182 G C -1.358 173.098 174.900 -0.740 0.000 1.226 182 G CA 0.294 44.592 45.100 -1.337 0.000 0.913 182 G HN 1.045 nan 8.290 nan 0.000 0.483 183 V N -0.177 119.369 119.914 -0.613 0.000 3.120 183 V HA 0.782 4.903 4.120 0.001 0.000 0.303 183 V C -1.471 174.472 176.094 -0.252 0.000 1.238 183 V CA -0.861 61.237 62.300 -0.338 0.000 1.008 183 V CB 2.162 33.949 31.823 -0.061 0.000 1.064 183 V HN 0.817 nan 8.190 nan 0.000 0.434 184 K N 4.742 125.028 120.400 -0.190 0.000 2.347 184 K HA 0.344 4.665 4.320 0.001 0.000 0.262 184 K C -1.461 175.126 176.600 -0.021 0.000 1.052 184 K CA -0.431 55.788 56.287 -0.113 0.000 0.946 184 K CB 0.746 33.191 32.500 -0.090 0.000 1.220 184 K HN 0.591 nan 8.250 nan 0.000 0.450 185 F N 4.445 124.302 119.950 -0.155 0.000 2.467 185 F HA 0.170 4.697 4.527 0.001 0.000 0.362 185 F C 0.455 176.157 175.800 -0.162 0.000 1.090 185 F CA -0.194 57.712 58.000 -0.156 0.000 1.202 185 F CB 0.628 39.555 39.000 -0.121 0.000 1.113 185 F HN 0.227 nan 8.300 nan 0.000 0.541 186 K N 5.870 125.929 120.400 -0.569 0.000 2.379 186 K HA 0.392 4.712 4.320 0.001 0.000 0.284 186 K C -0.081 176.219 176.600 -0.500 0.000 1.044 186 K CA -0.012 55.992 56.287 -0.471 0.000 0.974 186 K CB 0.976 33.125 32.500 -0.584 0.000 0.962 186 K HN 0.547 nan 8.250 nan 0.000 0.474 187 V N -1.841 117.998 119.914 -0.124 0.000 3.247 187 V HA 0.820 4.940 4.120 0.001 0.000 0.310 187 V C 0.789 176.961 176.094 0.130 0.000 1.409 187 V CA -0.141 62.216 62.300 0.095 0.000 1.013 187 V CB 0.958 32.932 31.823 0.252 0.000 1.118 187 V HN 0.770 nan 8.190 nan 0.000 0.480 188 G N -1.135 107.593 108.800 -0.122 0.000 2.176 188 G HA2 -0.066 3.894 3.960 0.001 0.000 0.253 188 G HA3 -0.066 3.894 3.960 0.001 0.000 0.253 188 G C 0.892 175.581 174.900 -0.351 0.000 0.979 188 G CA 0.551 45.173 45.100 -0.796 0.000 0.641 188 G HN 1.961 nan 8.290 nan 0.000 0.530 189 G N -0.699 108.082 108.800 -0.030 0.000 2.781 189 G HA2 0.593 4.553 3.960 0.001 0.000 0.208 189 G HA3 0.593 4.553 3.960 0.001 0.000 0.208 189 G C 0.691 175.505 174.900 -0.142 0.000 1.099 189 G CA 0.641 45.612 45.100 -0.215 0.000 0.776 189 G HN 0.554 nan 8.290 nan 0.000 0.532 190 L N 0.166 121.428 121.223 0.065 0.000 2.216 190 L HA 0.536 4.876 4.340 0.001 0.000 0.260 190 L C 0.788 177.804 176.870 0.244 0.000 1.036 190 L CA -1.101 53.805 54.840 0.109 0.000 0.914 190 L CB 1.432 43.555 42.059 0.106 0.000 1.501 190 L HN 0.087 nan 8.230 nan 0.000 0.485 191 S N -0.238 115.556 115.700 0.157 0.000 2.589 191 S HA 0.257 4.727 4.470 0.001 0.000 0.265 191 S C 0.982 175.649 174.600 0.111 0.000 1.342 191 S CA 0.012 58.288 58.200 0.126 0.000 1.005 191 S CB 1.309 64.553 63.200 0.073 0.000 0.909 191 S HN 0.690 nan 8.310 nan 0.000 0.555 192 A N 2.128 124.958 122.820 0.015 0.000 1.908 192 A HA 0.110 4.430 4.320 0.001 0.000 0.218 192 A C 2.451 180.045 177.584 0.016 0.000 1.181 192 A CA 1.982 53.993 52.037 -0.043 0.000 0.627 192 A CB -1.755 17.189 19.000 -0.093 0.000 0.818 192 A HN 1.403 nan 8.150 nan 0.000 0.445 193 A N -0.165 122.670 122.820 0.025 0.000 1.877 193 A HA -0.187 4.134 4.320 0.001 0.000 0.216 193 A C 1.930 179.547 177.584 0.055 0.000 1.186 193 A CA 1.715 53.771 52.037 0.031 0.000 0.620 193 A CB -0.584 18.432 19.000 0.027 0.000 0.822 193 A HN 0.651 nan 8.150 nan 0.000 0.443 194 E N -0.123 120.123 120.200 0.077 0.000 2.031 194 E HA -0.187 4.164 4.350 0.001 0.000 0.193 194 E C 1.459 178.142 176.600 0.140 0.000 0.994 194 E CA 1.221 57.683 56.400 0.102 0.000 0.800 194 E CB -0.265 29.502 29.700 0.112 0.000 0.752 194 E HN 0.505 nan 8.360 nan 0.000 0.447 195 D N 0.299 120.808 120.400 0.181 0.000 2.263 195 D HA -0.092 4.549 4.640 0.001 0.000 0.208 195 D C 1.755 178.144 176.300 0.148 0.000 0.971 195 D CA 0.930 55.069 54.000 0.231 0.000 0.867 195 D CB -0.054 40.943 40.800 0.329 0.000 0.929 195 D HN 0.160 nan 8.370 nan 0.000 0.492 196 A N 0.955 123.825 122.820 0.083 0.000 1.929 196 A HA 0.047 4.368 4.320 0.001 0.000 0.216 196 A C 2.313 179.911 177.584 0.023 0.000 1.176 196 A CA 1.657 53.712 52.037 0.029 0.000 0.628 196 A CB -0.401 18.604 19.000 0.008 0.000 0.816 196 A HN 0.220 nan 8.150 nan 0.000 0.444 197 A N -0.040 122.806 122.820 0.045 0.000 1.898 197 A HA -0.113 4.207 4.320 0.001 0.000 0.216 197 A C 2.214 179.822 177.584 0.039 0.000 1.181 197 A CA 1.347 53.404 52.037 0.033 0.000 0.620 197 A CB -0.437 18.590 19.000 0.044 0.000 0.819 197 A HN 0.530 nan 8.150 nan 0.000 0.442 198 R N -0.357 120.204 120.500 0.101 0.000 2.091 198 R HA -0.103 4.238 4.340 0.001 0.000 0.238 198 R C 1.964 178.267 176.300 0.005 0.000 1.136 198 R CA 1.768 57.966 56.100 0.164 0.000 0.959 198 R CB -0.546 29.960 30.300 0.344 0.000 0.856 198 R HN 0.588 nan 8.270 nan 0.000 0.437 199 I N 0.098 120.635 120.570 -0.055 0.000 2.252 199 I HA -0.231 3.939 4.170 0.001 0.000 0.245 199 I C 2.037 178.001 176.117 -0.255 0.000 1.102 199 I CA 1.305 62.424 61.300 -0.303 0.000 1.385 199 I CB -0.548 37.352 38.000 -0.168 0.000 1.064 199 I HN 0.171 nan 8.210 nan 0.000 0.414 200 T N 1.015 115.491 114.554 -0.129 0.000 2.759 200 T HA -0.178 4.173 4.350 0.001 0.000 0.269 200 T C 2.085 176.720 174.700 -0.109 0.000 1.042 200 T CA 1.452 63.493 62.100 -0.099 0.000 1.140 200 T CB -0.306 68.530 68.868 -0.053 0.000 0.864 200 T HN 0.494 nan 8.240 nan 0.000 0.455 201 A N 1.571 124.327 122.820 -0.107 0.000 1.858 201 A HA 0.115 4.435 4.320 0.001 0.000 0.216 201 A C 2.681 180.171 177.584 -0.157 0.000 1.190 201 A CA 1.910 53.889 52.037 -0.097 0.000 0.617 201 A CB -1.213 17.759 19.000 -0.048 0.000 0.827 201 A HN 0.513 nan 8.150 nan 0.000 0.443 202 A N -1.051 121.608 122.820 -0.269 0.000 1.933 202 A HA -0.155 4.165 4.320 0.001 0.000 0.218 202 A C 2.274 179.742 177.584 -0.193 0.000 1.175 202 A CA 1.708 53.563 52.037 -0.303 0.000 0.628 202 A CB -0.466 18.145 19.000 -0.647 0.000 0.814 202 A HN 0.353 nan 8.150 nan 0.000 0.444 203 R N -0.078 120.317 120.500 -0.175 0.000 2.066 203 R HA -0.092 4.248 4.340 0.001 0.000 0.232 203 R C 2.065 178.321 176.300 -0.073 0.000 1.131 203 R CA 1.622 57.666 56.100 -0.092 0.000 0.955 203 R CB -0.649 29.596 30.300 -0.091 0.000 0.851 203 R HN 0.703 nan 8.270 nan 0.000 0.432 204 E N -0.064 120.087 120.200 -0.081 0.000 2.204 204 E HA -0.116 4.234 4.350 0.001 0.000 0.195 204 E C 1.419 177.984 176.600 -0.059 0.000 0.990 204 E CA 1.178 57.542 56.400 -0.059 0.000 0.821 204 E CB 0.166 29.835 29.700 -0.053 0.000 0.750 204 E HN 0.322 nan 8.360 nan 0.000 0.477 205 A N 0.607 123.366 122.820 -0.102 0.000 1.943 205 A HA 0.205 4.525 4.320 0.001 0.000 0.213 205 A C 2.255 179.785 177.584 -0.090 0.000 1.181 205 A CA 1.102 53.066 52.037 -0.123 0.000 0.653 205 A CB -0.222 18.604 19.000 -0.290 0.000 0.833 205 A HN 0.297 nan 8.150 nan 0.000 0.451 206 A N -1.215 121.494 122.820 -0.184 0.000 1.975 206 A HA 0.460 4.780 4.320 0.001 0.000 0.215 206 A C 1.570 179.063 177.584 -0.153 0.000 1.170 206 A CA 1.525 53.373 52.037 -0.315 0.000 0.656 206 A CB -0.895 17.755 19.000 -0.584 0.000 0.821 206 A HN 2.093 nan 8.150 nan 0.000 0.449 207 G N -1.024 107.740 108.800 -0.060 0.000 2.685 207 G HA2 -0.120 3.841 3.960 0.001 0.000 0.387 207 G HA3 -0.120 3.841 3.960 0.001 0.000 0.387 207 G C -0.221 174.695 174.900 0.027 0.000 1.324 207 G CA 0.098 45.189 45.100 -0.016 0.000 0.878 207 G HN 0.099 nan 8.290 nan 0.000 0.527 208 D N 0.503 120.920 120.400 0.029 0.000 2.194 208 D HA 0.028 4.668 4.640 0.001 0.000 0.204 208 D C 1.718 178.060 176.300 0.070 0.000 0.964 208 D CA 1.449 55.473 54.000 0.040 0.000 0.846 208 D CB -0.156 40.655 40.800 0.020 0.000 0.962 208 D HN 0.651 nan 8.370 nan 0.000 0.490 209 D N 0.071 120.519 120.400 0.080 0.000 2.977 209 D HA -0.045 4.595 4.640 0.001 0.000 0.241 209 D C -0.423 176.004 176.300 0.211 0.000 1.206 209 D CA -0.232 53.828 54.000 0.100 0.000 0.902 209 D CB -0.842 40.001 40.800 0.071 0.000 1.131 209 D HN 0.001 nan 8.370 nan 0.000 0.447 210 F N 0.136 120.068 119.950 -0.030 0.000 2.591 210 F HA 0.442 4.970 4.527 0.000 0.000 0.309 210 F C -1.022 174.737 175.800 -0.069 0.000 1.098 210 F CA -1.512 56.465 58.000 -0.038 0.000 0.937 210 F CB 1.612 40.596 39.000 -0.027 0.000 1.250 210 F HN -0.171 nan 8.300 nan 0.000 0.447 211 I N 6.052 126.324 120.570 -0.497 0.000 2.365 211 I HA 0.387 4.558 4.170 0.001 0.000 0.291 211 I C -0.653 175.163 176.117 -0.501 0.000 1.004 211 I CA -0.381 60.664 61.300 -0.423 0.000 1.311 211 I CB 1.068 38.819 38.000 -0.415 0.000 1.401 211 I HN 0.359 nan 8.210 nan 0.000 0.491 212 I N 5.992 126.365 120.570 -0.328 0.000 2.478 212 I HA 0.350 4.520 4.170 0.001 0.000 0.287 212 I C -0.776 175.159 176.117 -0.304 0.000 1.042 212 I CA -0.359 60.769 61.300 -0.286 0.000 1.067 212 I CB 1.785 39.678 38.000 -0.179 0.000 1.233 212 I HN 0.522 nan 8.210 nan 0.000 0.431 213 C N 6.334 125.434 119.300 -0.333 0.000 2.529 213 C HA 0.714 5.175 4.460 0.001 0.000 0.329 213 C C 0.023 174.952 174.990 -0.103 0.000 1.194 213 C CA -0.705 58.104 59.018 -0.349 0.000 1.779 213 C CB 1.582 28.907 27.740 -0.692 0.000 2.322 213 C HN 0.679 nan 8.230 nan 0.000 0.500 214 I N -0.337 120.236 120.570 0.005 0.000 2.530 214 I HA 0.656 4.826 4.170 0.001 0.000 0.297 214 I C -1.145 175.108 176.117 0.226 0.000 1.011 214 I CA -0.038 61.305 61.300 0.072 0.000 1.107 214 I CB 1.758 39.704 38.000 -0.090 0.000 1.285 214 I HN 0.407 nan 8.210 nan 0.000 0.436 215 D N 4.345 124.863 120.400 0.197 0.000 2.505 215 D HA 0.528 5.168 4.640 0.001 0.000 0.250 215 D C 0.299 176.721 176.300 0.202 0.000 1.164 215 D CA -0.422 53.720 54.000 0.236 0.000 0.870 215 D CB 2.301 43.196 40.800 0.159 0.000 1.160 215 D HN 0.762 nan 8.370 nan 0.000 0.549 216 A N 3.667 126.659 122.820 0.286 0.000 2.195 216 A HA 0.071 4.392 4.320 0.001 0.000 0.210 216 A C 0.957 178.574 177.584 0.055 0.000 1.165 216 A CA -0.034 52.094 52.037 0.152 0.000 0.806 216 A CB -0.201 18.939 19.000 0.233 0.000 0.847 216 A HN 0.749 nan 8.150 nan 0.000 0.482 217 N N 0.240 118.998 118.700 0.097 0.000 2.721 217 N HA -0.225 4.515 4.740 0.001 0.000 0.249 217 N C -0.660 174.886 175.510 0.059 0.000 1.072 217 N CA 1.231 54.330 53.050 0.081 0.000 0.710 217 N CB -1.465 37.078 38.487 0.093 0.000 0.993 217 N HN 0.792 nan 8.380 nan 0.000 0.547 218 Q N -3.697 116.130 119.800 0.044 0.000 2.487 218 Q HA -0.221 4.119 4.340 0.001 0.000 0.279 218 Q C 1.112 177.137 176.000 0.041 0.000 1.228 218 Q CA 0.871 56.704 55.803 0.049 0.000 0.873 218 Q CB -1.904 26.898 28.738 0.107 0.000 1.260 218 Q HN 0.671 nan 8.270 nan 0.000 0.471 219 G N -1.259 107.513 108.800 -0.047 0.000 2.719 219 G HA2 0.114 4.074 3.960 0.001 0.000 0.211 219 G HA3 0.114 4.074 3.960 0.001 0.000 0.211 219 G C 0.031 174.881 174.900 -0.084 0.000 1.140 219 G CA 0.096 45.132 45.100 -0.107 0.000 0.790 219 G HN 0.220 nan 8.290 nan 0.000 0.529 220 Y N 0.640 120.993 120.300 0.088 0.000 2.432 220 Y HA 0.529 5.080 4.550 0.001 0.000 0.322 220 Y C 0.713 176.628 175.900 0.024 0.000 1.246 220 Y CA -1.190 56.953 58.100 0.071 0.000 1.268 220 Y CB 1.005 39.526 38.460 0.102 0.000 1.276 220 Y HN -0.196 nan 8.280 nan 0.000 0.499 221 K N 2.115 122.651 120.400 0.227 0.000 2.154 221 K HA 0.197 4.517 4.320 0.001 0.000 0.264 221 K C -1.888 174.751 176.600 0.065 0.000 1.008 221 K CA -1.477 54.870 56.287 0.100 0.000 0.937 221 K CB 0.522 33.069 32.500 0.078 0.000 1.002 221 K HN 0.295 nan 8.250 nan 0.000 0.469 222 P HA -0.279 nan 4.420 nan 0.000 0.216 222 P C 0.917 178.208 177.300 -0.016 0.000 1.157 222 P CA 1.642 64.727 63.100 -0.025 0.000 0.880 222 P CB 0.128 31.802 31.700 -0.044 0.000 0.791 223 A N -0.823 121.993 122.820 -0.006 0.000 1.908 223 A HA -0.193 4.127 4.320 0.001 0.000 0.218 223 A C 2.329 179.897 177.584 -0.026 0.000 1.181 223 A CA 2.106 54.138 52.037 -0.008 0.000 0.627 223 A CB -1.741 17.259 19.000 0.000 0.000 0.818 223 A HN 0.059 nan 8.150 nan 0.000 0.445 224 V N -0.343 119.549 119.914 -0.038 0.000 2.358 224 V HA -0.195 3.925 4.120 0.001 0.000 0.246 224 V C 3.023 178.973 176.094 -0.240 0.000 1.047 224 V CA 1.800 64.026 62.300 -0.123 0.000 1.035 224 V CB -1.244 30.524 31.823 -0.091 0.000 0.658 224 V HN 0.620 nan 8.190 nan 0.000 0.452 225 A N -0.102 122.622 122.820 -0.160 0.000 1.902 225 A HA -0.150 4.170 4.320 0.001 0.000 0.217 225 A C 2.382 180.022 177.584 0.093 0.000 1.181 225 A CA 2.028 54.046 52.037 -0.032 0.000 0.623 225 A CB -0.679 18.316 19.000 -0.010 0.000 0.818 225 A HN 0.330 nan 8.150 nan 0.000 0.443 226 V N 0.684 120.615 119.914 0.028 0.000 2.427 226 V HA -0.224 3.897 4.120 0.001 0.000 0.248 226 V C 2.372 178.487 176.094 0.034 0.000 1.051 226 V CA 2.356 64.684 62.300 0.047 0.000 1.048 226 V CB -0.726 31.109 31.823 0.020 0.000 0.666 226 V HN 0.716 nan 8.190 nan 0.000 0.456 227 D N 0.129 120.526 120.400 -0.005 0.000 2.084 227 D HA -0.177 4.463 4.640 0.001 0.000 0.194 227 D C 2.017 178.306 176.300 -0.019 0.000 0.990 227 D CA 1.465 55.455 54.000 -0.016 0.000 0.826 227 D CB -0.226 40.553 40.800 -0.036 0.000 0.971 227 D HN 0.252 nan 8.370 nan 0.000 0.453 228 L N 0.504 121.696 121.223 -0.051 0.000 1.990 228 L HA -0.151 4.189 4.340 0.001 0.000 0.213 228 L C 2.448 179.305 176.870 -0.021 0.000 1.072 228 L CA 2.289 57.092 54.840 -0.060 0.000 0.755 228 L CB -1.424 40.556 42.059 -0.133 0.000 0.889 228 L HN 0.074 nan 8.230 nan 0.000 0.432 229 S N -0.809 114.927 115.700 0.060 0.000 2.380 229 S HA -0.261 4.209 4.470 0.001 0.000 0.229 229 S C 2.150 176.775 174.600 0.043 0.000 1.043 229 S CA 1.735 59.989 58.200 0.089 0.000 1.038 229 S CB -0.255 63.076 63.200 0.218 0.000 0.872 229 S HN 0.569 nan 8.310 nan 0.000 0.456 230 R N 0.017 120.538 120.500 0.035 0.000 2.090 230 R HA 0.088 4.428 4.340 0.001 0.000 0.228 230 R C 2.713 179.016 176.300 0.006 0.000 1.110 230 R CA 1.161 57.275 56.100 0.023 0.000 0.973 230 R CB -0.220 30.093 30.300 0.021 0.000 0.869 230 R HN 0.377 nan 8.270 nan 0.000 0.440 231 R N 1.001 121.499 120.500 -0.004 0.000 2.075 231 R HA -0.051 4.290 4.340 0.001 0.000 0.232 231 R C 2.191 178.478 176.300 -0.020 0.000 1.126 231 R CA 1.413 57.506 56.100 -0.012 0.000 0.963 231 R CB -0.322 29.968 30.300 -0.016 0.000 0.858 231 R HN 0.334 nan 8.270 nan 0.000 0.435 232 I N -2.268 118.282 120.570 -0.034 0.000 3.749 232 I HA 0.243 4.414 4.170 0.001 0.000 0.314 232 I C 1.623 177.720 176.117 -0.033 0.000 1.267 232 I CA 0.223 61.494 61.300 -0.048 0.000 1.169 232 I CB 0.066 38.015 38.000 -0.085 0.000 1.009 232 I HN -0.063 nan 8.210 nan 0.000 0.444 233 A N 1.431 124.243 122.820 -0.013 0.000 2.024 233 A HA -0.187 4.133 4.320 0.001 0.000 0.220 233 A C 1.512 179.093 177.584 -0.004 0.000 1.164 233 A CA 1.847 53.884 52.037 0.000 0.000 0.643 233 A CB -0.469 18.538 19.000 0.011 0.000 0.806 233 A HN 0.489 nan 8.150 nan 0.000 0.451 234 D N -0.899 119.494 120.400 -0.011 0.000 2.340 234 D HA 0.185 4.825 4.640 0.001 0.000 0.217 234 D C 1.008 177.296 176.300 -0.020 0.000 1.081 234 D CA 0.218 54.211 54.000 -0.012 0.000 0.842 234 D CB 0.212 41.006 40.800 -0.010 0.000 0.934 234 D HN 0.434 nan 8.370 nan 0.000 0.511 235 L N -0.055 121.150 121.223 -0.031 0.000 2.628 235 L HA 0.161 4.501 4.340 0.001 0.000 0.229 235 L C 0.181 177.026 176.870 -0.042 0.000 1.137 235 L CA -0.323 54.492 54.840 -0.043 0.000 0.909 235 L CB -0.465 41.555 42.059 -0.065 0.000 1.137 235 L HN -0.080 nan 8.230 nan 0.000 0.470 236 N N 2.063 120.745 118.700 -0.030 0.000 2.642 236 N HA -0.200 4.541 4.740 0.001 0.000 0.269 236 N C -0.569 174.912 175.510 -0.049 0.000 1.073 236 N CA 0.267 53.301 53.050 -0.027 0.000 0.748 236 N CB -0.564 37.911 38.487 -0.021 0.000 0.894 236 N HN 0.102 nan 8.380 nan 0.000 0.548 237 I N 1.282 121.822 120.570 -0.049 0.000 2.395 237 I HA 0.143 4.313 4.170 0.001 0.000 0.289 237 I C 1.835 177.921 176.117 -0.052 0.000 1.023 237 I CA -0.214 61.041 61.300 -0.075 0.000 1.350 237 I CB 1.289 39.245 38.000 -0.073 0.000 1.409 237 I HN 0.403 nan 8.210 nan 0.000 0.507 238 R N 6.830 127.253 120.500 -0.128 0.000 2.070 238 R HA -0.108 4.233 4.340 0.001 0.000 0.232 238 R C -0.505 175.842 176.300 0.078 0.000 1.138 238 R CA 1.677 57.705 56.100 -0.120 0.000 0.936 238 R CB 0.067 30.146 30.300 -0.369 0.000 0.839 238 R HN 0.747 nan 8.270 nan 0.000 0.429 239 W N -2.855 118.461 121.300 0.026 0.000 3.146 239 W HA 0.347 5.007 4.660 0.000 0.000 0.319 239 W C -1.859 174.747 176.519 0.145 0.000 1.258 239 W CA -2.154 55.239 57.345 0.080 0.000 1.189 239 W CB -0.014 29.487 29.460 0.069 0.000 1.412 239 W HN -0.106 nan 8.180 nan 0.000 0.567 240 F N 3.260 123.450 119.950 0.400 0.000 2.293 240 F HA 0.344 4.872 4.527 0.000 0.000 0.370 240 F C 0.384 176.331 175.800 0.245 0.000 1.090 240 F CA -0.830 57.336 58.000 0.276 0.000 1.133 240 F CB 0.621 39.719 39.000 0.163 0.000 1.360 240 F HN 0.590 nan 8.300 nan 0.000 0.489 241 E N 5.430 126.042 120.200 0.687 0.000 2.290 241 E HA 0.028 4.378 4.350 0.001 0.000 0.277 241 E C -0.178 176.552 176.600 0.216 0.000 1.035 241 E CA -0.115 56.489 56.400 0.340 0.000 0.873 241 E CB 0.576 30.513 29.700 0.395 0.000 1.029 241 E HN 0.646 nan 8.360 nan 0.000 0.419 242 E N 3.644 123.859 120.200 0.026 0.000 2.202 242 E HA -0.197 4.153 4.350 0.001 0.000 0.169 242 E C -1.845 174.718 176.600 -0.061 0.000 1.536 242 E CA -0.003 56.376 56.400 -0.034 0.000 0.664 242 E CB -0.252 29.454 29.700 0.010 0.000 1.064 242 E HN 0.555 nan 8.360 nan 0.000 0.327 243 P HA -0.115 nan 4.420 nan 0.000 0.216 243 P C 0.868 178.105 177.300 -0.104 0.000 1.153 243 P CA 1.339 64.164 63.100 -0.459 0.000 0.844 243 P CB 0.042 30.955 31.700 -1.312 0.000 0.787 244 V N -2.988 116.847 119.914 -0.131 0.000 2.966 244 V HA 0.425 4.545 4.120 0.001 0.000 0.317 244 V C 0.216 176.275 176.094 -0.058 0.000 1.070 244 V CA -1.338 60.920 62.300 -0.070 0.000 1.008 244 V CB 0.862 32.604 31.823 -0.134 0.000 1.070 244 V HN -0.086 nan 8.190 nan 0.000 0.457 245 E N 2.414 122.576 120.200 -0.063 0.000 2.436 245 E HA -0.048 4.302 4.350 0.001 0.000 0.262 245 E C 0.902 177.415 176.600 -0.144 0.000 1.063 245 E CA 0.616 56.991 56.400 -0.042 0.000 0.944 245 E CB 0.445 30.116 29.700 -0.049 0.000 0.950 245 E HN 0.939 nan 8.360 nan 0.000 0.444 246 W N 3.740 124.988 121.300 -0.087 0.000 2.363 246 W HA -0.258 4.402 4.660 0.000 0.000 0.296 246 W C 1.556 177.998 176.519 -0.128 0.000 1.212 246 W CA 1.680 58.967 57.345 -0.096 0.000 1.260 246 W CB -0.988 28.455 29.460 -0.028 0.000 1.131 246 W HN 0.816 nan 8.180 nan 0.000 0.530 247 H N 0.736 119.187 119.070 -1.031 0.000 2.352 247 H HA -0.112 4.444 4.556 0.001 0.000 0.299 247 H C 1.342 176.449 175.328 -0.368 0.000 1.097 247 H CA 1.931 57.423 56.048 -0.926 0.000 1.311 247 H CB -1.010 28.044 29.762 -1.180 0.000 1.377 247 H HN 0.189 nan 8.280 nan 0.000 0.504 248 N N 0.382 118.666 118.700 -0.694 0.000 2.351 248 N HA -0.022 4.718 4.740 0.001 0.000 0.254 248 N C 0.617 175.948 175.510 -0.299 0.000 1.241 248 N CA 0.332 53.169 53.050 -0.355 0.000 0.883 248 N CB 0.105 38.421 38.487 -0.286 0.000 1.202 248 N HN 0.468 nan 8.380 nan 0.000 0.512 249 D N 0.350 120.582 120.400 -0.281 0.000 2.133 249 D HA -0.286 4.354 4.640 0.001 0.000 0.192 249 D C 1.382 177.577 176.300 -0.175 0.000 1.001 249 D CA 1.403 55.282 54.000 -0.202 0.000 0.844 249 D CB -0.043 40.681 40.800 -0.128 0.000 0.944 249 D HN 0.273 nan 8.370 nan 0.000 0.447 250 K N 0.244 120.552 120.400 -0.153 0.000 1.987 250 K HA -0.147 4.173 4.320 0.001 0.000 0.216 250 K C 2.659 179.164 176.600 -0.158 0.000 1.051 250 K CA 1.834 58.031 56.287 -0.150 0.000 0.942 250 K CB -0.030 32.395 32.500 -0.125 0.000 0.722 250 K HN 0.096 nan 8.250 nan 0.000 0.444 251 R N 0.342 120.758 120.500 -0.141 0.000 2.073 251 R HA 0.020 4.360 4.340 0.001 0.000 0.229 251 R C 1.385 177.599 176.300 -0.143 0.000 1.120 251 R CA 0.394 56.417 56.100 -0.128 0.000 0.967 251 R CB -0.160 30.082 30.300 -0.096 0.000 0.862 251 R HN 0.063 nan 8.270 nan 0.000 0.436 255 D N 1.168 121.433 120.400 -0.226 0.000 2.117 255 D HA -0.107 4.533 4.640 0.001 0.000 0.198 255 D C 1.661 177.911 176.300 -0.083 0.000 0.982 255 D CA 1.635 55.573 54.000 -0.104 0.000 0.828 255 D CB -0.016 40.751 40.800 -0.054 0.000 0.967 255 D HN 0.128 nan 8.370 nan 0.000 0.464 256 V N 0.917 120.759 119.914 -0.121 0.000 2.720 256 V HA -0.188 3.933 4.120 0.001 0.000 0.256 256 V C 2.273 178.333 176.094 -0.056 0.000 1.082 256 V CA 1.612 63.861 62.300 -0.085 0.000 1.101 256 V CB -0.215 31.513 31.823 -0.159 0.000 0.693 256 V HN 0.040 nan 8.190 nan 0.000 0.479 257 R N -1.736 118.680 120.500 -0.140 0.000 2.100 257 R HA -0.056 4.284 4.340 0.001 0.000 0.220 257 R C 2.047 178.382 176.300 0.059 0.000 1.091 257 R CA 1.540 57.572 56.100 -0.113 0.000 0.986 257 R CB -0.212 29.902 30.300 -0.309 0.000 0.888 257 R HN 0.586 nan 8.270 nan 0.000 0.444 258 Y N 0.153 120.450 120.300 -0.005 0.000 2.490 258 Y HA 0.159 4.710 4.550 0.001 0.000 0.285 258 Y C 1.709 177.612 175.900 0.005 0.000 1.117 258 Y CA 0.356 58.456 58.100 -0.000 0.000 1.262 258 Y CB 0.059 38.515 38.460 -0.008 0.000 1.043 258 Y HN 0.136 nan 8.280 nan 0.000 0.553 259 Q N -0.686 119.204 119.800 0.151 0.000 2.391 259 Q HA 0.187 4.528 4.340 0.001 0.000 0.211 259 Q C 1.442 177.488 176.000 0.077 0.000 0.908 259 Q CA 0.370 56.227 55.803 0.091 0.000 0.920 259 Q CB 0.339 29.112 28.738 0.059 0.000 1.056 259 Q HN 0.356 nan 8.270 nan 0.000 0.523 260 G N -0.347 108.504 108.800 0.085 0.000 2.510 260 G HA2 0.189 4.149 3.960 0.001 0.000 0.280 260 G HA3 0.189 4.149 3.960 0.001 0.000 0.280 260 G C 0.334 175.292 174.900 0.096 0.000 1.386 260 G CA -0.313 44.843 45.100 0.094 0.000 1.047 260 G HN 0.062 nan 8.290 nan 0.000 0.527 261 S N -1.605 114.155 115.700 0.100 0.000 2.549 261 S HA 0.215 4.685 4.470 0.001 0.000 0.225 261 S C 0.516 175.174 174.600 0.096 0.000 1.039 261 S CA 0.262 58.512 58.200 0.084 0.000 0.942 261 S CB 0.519 63.754 63.200 0.058 0.000 0.881 261 S HN 0.866 nan 8.310 nan 0.000 0.503 262 V N 1.612 121.605 119.914 0.131 0.000 2.815 262 V HA 0.699 4.819 4.120 0.001 0.000 0.314 262 V C -3.017 173.187 176.094 0.183 0.000 1.064 262 V CA -2.606 59.782 62.300 0.146 0.000 0.952 262 V CB 1.745 33.652 31.823 0.140 0.000 1.020 262 V HN -0.076 nan 8.190 nan 0.000 0.439 263 P HA 0.232 nan 4.420 nan 0.000 0.269 263 P C -0.616 176.808 177.300 0.206 0.000 1.209 263 P CA 0.074 63.276 63.100 0.170 0.000 0.776 263 P CB 1.125 32.929 31.700 0.173 0.000 0.876 264 V N 2.451 122.415 119.914 0.083 0.000 2.630 264 V HA 0.402 4.522 4.120 0.001 0.000 0.305 264 V C 0.510 176.531 176.094 -0.122 0.000 1.046 264 V CA -0.410 61.899 62.300 0.015 0.000 0.934 264 V CB 1.735 33.504 31.823 -0.091 0.000 1.003 264 V HN 0.861 nan 8.190 nan 0.000 0.451 265 C N 3.897 123.073 119.300 -0.207 0.000 2.626 265 C HA 1.009 5.469 4.460 0.001 0.000 0.310 265 C C -0.138 174.687 174.990 -0.274 0.000 1.191 265 C CA 0.343 59.105 59.018 -0.428 0.000 1.517 265 C CB 0.422 27.512 27.740 -1.084 0.000 2.102 265 C HN 1.480 nan 8.230 nan 0.000 0.479 266 A N 2.747 125.415 122.820 -0.253 0.000 2.567 266 A HA 0.838 5.158 4.320 0.001 0.000 0.291 266 A C 0.113 177.614 177.584 -0.140 0.000 1.048 266 A CA 0.216 52.155 52.037 -0.164 0.000 0.661 266 A CB 0.207 19.119 19.000 -0.147 0.000 1.288 266 A HN 2.529 nan 8.150 nan 0.000 0.424 267 G N -0.850 107.903 108.800 -0.078 0.000 3.246 267 G HA2 -0.064 3.896 3.960 0.001 0.000 0.218 267 G HA3 -0.064 3.896 3.960 0.001 0.000 0.218 267 G C 0.862 175.831 174.900 0.116 0.000 0.978 267 G CA 1.008 46.105 45.100 -0.006 0.000 0.825 267 G HN 1.382 nan 8.290 nan 0.000 0.546 268 Q N 0.205 120.028 119.800 0.039 0.000 2.119 268 Q HA 0.018 4.358 4.340 0.001 0.000 0.201 268 Q C 1.920 177.926 176.000 0.010 0.000 0.972 268 Q CA 1.975 57.813 55.803 0.059 0.000 0.847 268 Q CB -0.696 27.988 28.738 -0.090 0.000 0.903 268 Q HN 0.243 nan 8.270 nan 0.000 0.433 269 T N 1.050 115.562 114.554 -0.071 0.000 3.072 269 T HA -0.010 4.341 4.350 0.001 0.000 0.266 269 T C 0.160 174.628 174.700 -0.387 0.000 1.127 269 T CA 0.506 62.469 62.100 -0.229 0.000 1.107 269 T CB -0.013 68.769 68.868 -0.144 0.000 0.910 269 T HN 0.279 nan 8.240 nan 0.000 0.513 270 E N 0.817 120.898 120.200 -0.199 0.000 2.354 270 E HA 0.163 4.513 4.350 0.001 0.000 0.269 270 E C 0.176 176.769 176.600 -0.012 0.000 1.036 270 E CA -0.278 56.027 56.400 -0.159 0.000 0.876 270 E CB 0.601 30.291 29.700 -0.017 0.000 1.009 270 E HN 0.188 nan 8.360 nan 0.000 0.416 271 F N 0.232 120.192 119.950 0.017 0.000 2.512 271 F HA -0.031 4.497 4.527 0.001 0.000 0.296 271 F C 1.414 177.361 175.800 0.246 0.000 1.110 271 F CA 0.118 58.136 58.000 0.030 0.000 1.446 271 F CB -0.006 38.984 39.000 -0.017 0.000 1.092 271 F HN 0.267 nan 8.300 nan 0.000 0.554 272 S N -1.980 113.971 115.700 0.418 0.000 2.656 272 S HA 0.698 5.168 4.470 0.001 0.000 0.273 272 S C 0.729 175.238 174.600 -0.152 0.000 1.168 272 S CA -0.394 58.003 58.200 0.328 0.000 0.817 272 S CB 1.151 64.523 63.200 0.288 0.000 1.146 272 S HN -0.006 nan 8.310 nan 0.000 0.475 273 A N 1.406 124.083 122.820 -0.239 0.000 1.940 273 A HA 0.010 4.330 4.320 0.001 0.000 0.219 273 A C 2.161 179.576 177.584 -0.281 0.000 1.176 273 A CA 2.341 54.111 52.037 -0.445 0.000 0.631 273 A CB -1.582 17.257 19.000 -0.268 0.000 0.814 273 A HN 0.889 nan 8.150 nan 0.000 0.446 274 S N -0.534 115.092 115.700 -0.124 0.000 2.382 274 S HA -0.053 4.417 4.470 0.001 0.000 0.228 274 S C 2.058 176.599 174.600 -0.097 0.000 1.027 274 S CA 1.074 59.230 58.200 -0.074 0.000 0.991 274 S CB -0.607 62.596 63.200 0.005 0.000 0.823 274 S HN 0.783 nan 8.310 nan 0.000 0.469 275 G N 0.233 108.978 108.800 -0.093 0.000 2.422 275 G HA2 -0.201 3.759 3.960 0.001 0.000 0.218 275 G HA3 -0.201 3.759 3.960 0.001 0.000 0.218 275 G C 1.498 176.290 174.900 -0.180 0.000 1.146 275 G CA 1.073 46.111 45.100 -0.103 0.000 0.769 275 G HN 0.568 nan 8.290 nan 0.000 0.547 276 C N -0.320 118.810 119.300 -0.284 0.000 2.446 276 C HA 0.149 4.609 4.460 0.001 0.000 0.279 276 C C 2.753 177.557 174.990 -0.311 0.000 1.366 276 C CA 0.573 59.388 59.018 -0.338 0.000 1.763 276 C CB -0.699 26.718 27.740 -0.539 0.000 1.929 276 C HN 0.550 nan 8.230 nan 0.000 0.509 277 R N 1.138 121.483 120.500 -0.260 0.000 2.092 277 R HA -0.119 4.221 4.340 0.001 0.000 0.231 277 R C 1.531 177.693 176.300 -0.231 0.000 1.119 277 R CA 1.728 57.694 56.100 -0.223 0.000 0.970 277 R CB -0.326 29.917 30.300 -0.094 0.000 0.864 277 R HN 0.422 nan 8.270 nan 0.000 0.440 278 D N 0.789 121.088 120.400 -0.168 0.000 2.097 278 D HA -0.123 4.517 4.640 0.001 0.000 0.195 278 D C 0.924 177.113 176.300 -0.186 0.000 0.989 278 D CA 0.569 54.487 54.000 -0.137 0.000 0.827 278 D CB -0.313 40.426 40.800 -0.100 0.000 0.966 278 D HN 0.048 nan 8.370 nan 0.000 0.456 282 T N -0.181 114.303 114.554 -0.116 0.000 3.055 282 T HA 0.279 4.629 4.350 0.001 0.000 0.265 282 T C 1.336 175.987 174.700 -0.082 0.000 1.111 282 T CA 1.129 63.178 62.100 -0.086 0.000 1.118 282 T CB -0.028 68.772 68.868 -0.114 0.000 0.909 282 T HN 0.581 nan 8.240 nan 0.000 0.501 283 G N 0.737 109.471 108.800 -0.110 0.000 2.149 283 G HA2 -0.167 3.794 3.960 0.001 0.000 0.235 283 G HA3 -0.167 3.794 3.960 0.001 0.000 0.235 283 G C 0.851 175.610 174.900 -0.235 0.000 1.018 283 G CA 0.289 45.338 45.100 -0.085 0.000 0.728 283 G HN 0.642 nan 8.290 nan 0.000 0.508 284 A N -0.650 122.029 122.820 -0.235 0.000 1.970 284 A HA 0.597 4.917 4.320 0.001 0.000 0.216 284 A C 1.374 178.815 177.584 -0.239 0.000 1.170 284 A CA 1.517 53.397 52.037 -0.261 0.000 0.645 284 A CB -0.154 18.712 19.000 -0.223 0.000 0.816 284 A HN 1.608 nan 8.150 nan 0.000 0.447 285 I N -5.725 114.718 120.570 -0.212 0.000 2.846 285 I HA 0.522 4.692 4.170 0.001 0.000 0.307 285 I C -0.626 175.409 176.117 -0.138 0.000 1.053 285 I CA -0.818 60.370 61.300 -0.187 0.000 1.050 285 I CB 1.834 39.705 38.000 -0.215 0.000 1.239 285 I HN -0.132 nan 8.210 nan 0.000 0.439 286 D N 2.115 122.444 120.400 -0.118 0.000 2.422 286 D HA 0.215 4.855 4.640 0.001 0.000 0.218 286 D C -0.011 176.229 176.300 -0.101 0.000 1.047 286 D CA 0.994 54.959 54.000 -0.059 0.000 0.885 286 D CB 1.736 42.539 40.800 0.006 0.000 1.035 286 D HN 0.305 nan 8.370 nan 0.000 0.502 287 V N 1.057 120.843 119.914 -0.214 0.000 2.733 287 V HA 0.205 4.325 4.120 0.001 0.000 0.306 287 V C -0.650 175.237 176.094 -0.344 0.000 1.084 287 V CA -1.058 61.054 62.300 -0.314 0.000 0.905 287 V CB 2.635 34.105 31.823 -0.588 0.000 1.010 287 V HN 0.116 nan 8.190 nan 0.000 0.424 288 C N 5.297 124.438 119.300 -0.266 0.000 2.255 288 C HA 0.540 5.000 4.460 0.001 0.000 0.326 288 C C 0.919 175.821 174.990 -0.148 0.000 1.258 288 C CA -0.522 58.364 59.018 -0.220 0.000 1.676 288 C CB -0.083 27.519 27.740 -0.229 0.000 2.314 288 C HN 0.990 nan 8.230 nan 0.000 0.509 289 N N 4.298 122.935 118.700 -0.105 0.000 2.451 289 N HA 0.071 4.811 4.740 0.001 0.000 0.264 289 N C -0.377 175.199 175.510 0.111 0.000 1.167 289 N CA -0.658 52.397 53.050 0.008 0.000 0.898 289 N CB -0.404 38.066 38.487 -0.030 0.000 1.176 289 N HN 0.599 nan 8.380 nan 0.000 0.507 290 F N 2.044 121.958 119.950 -0.059 0.000 2.604 290 F HA -0.016 4.511 4.527 0.000 0.000 0.393 290 F C 0.492 176.280 175.800 -0.021 0.000 1.043 290 F CA -0.067 57.913 58.000 -0.034 0.000 1.227 290 F CB 0.350 39.277 39.000 -0.121 0.000 1.016 290 F HN 0.105 nan 8.300 nan 0.000 0.556 291 D N 4.328 124.514 120.400 -0.356 0.000 2.380 291 D HA 0.053 4.693 4.640 0.001 0.000 0.230 291 D C 1.173 177.275 176.300 -0.329 0.000 1.154 291 D CA 0.425 54.179 54.000 -0.409 0.000 0.859 291 D CB 1.347 42.186 40.800 0.066 0.000 1.045 291 D HN 0.633 nan 8.370 nan 0.000 0.495 292 S N 2.860 118.495 115.700 -0.108 0.000 2.372 292 S HA -0.228 4.242 4.470 0.001 0.000 0.227 292 S C 1.716 176.398 174.600 0.137 0.000 1.044 292 S CA 1.900 60.183 58.200 0.139 0.000 1.050 292 S CB -0.095 63.245 63.200 0.233 0.000 0.901 292 S HN 0.402 nan 8.310 nan 0.000 0.447 293 S N -0.714 115.093 115.700 0.178 0.000 2.453 293 S HA 0.021 4.491 4.470 0.001 0.000 0.231 293 S C 1.022 175.769 174.600 0.245 0.000 1.005 293 S CA 0.761 59.069 58.200 0.181 0.000 0.949 293 S CB -0.353 62.931 63.200 0.140 0.000 0.774 293 S HN 0.799 nan 8.310 nan 0.000 0.510 294 W N 2.535 123.831 121.300 -0.006 0.000 3.114 294 W HA 0.300 4.961 4.660 0.000 0.000 0.279 294 W C 0.359 176.877 176.519 -0.001 0.000 1.277 294 W CA -0.194 57.153 57.345 0.003 0.000 1.630 294 W CB -0.037 29.422 29.460 -0.001 0.000 1.087 294 W HN 0.191 nan 8.180 nan 0.000 0.637 295 S N -1.431 114.326 115.700 0.096 0.000 2.569 295 S HA 0.550 5.020 4.470 0.001 0.000 0.215 295 S C 0.603 175.356 174.600 0.255 0.000 1.096 295 S CA -0.044 58.202 58.200 0.077 0.000 1.183 295 S CB 0.285 63.458 63.200 -0.046 0.000 1.324 295 S HN 0.343 nan 8.310 nan 0.000 0.421 296 G N 0.185 109.168 108.800 0.306 0.000 2.339 296 G HA2 0.330 4.291 3.960 0.001 0.000 0.209 296 G HA3 0.330 4.291 3.960 0.001 0.000 0.209 296 G C 0.857 176.162 174.900 0.676 0.000 1.015 296 G CA 0.221 45.669 45.100 0.580 0.000 0.635 296 G HN 2.180 nan 8.290 nan 0.000 0.499 297 G N -0.442 108.618 108.800 0.433 0.000 2.498 297 G HA2 0.305 4.265 3.960 0.001 0.000 0.651 297 G HA3 0.305 4.265 3.960 0.001 0.000 0.651 297 G C -1.291 173.761 174.900 0.255 0.000 1.284 297 G CA 0.278 45.598 45.100 0.366 0.000 0.950 297 G HN 0.570 nan 8.290 nan 0.000 0.511 298 P HA -0.096 nan 4.420 nan 0.000 0.217 298 P C 2.072 179.257 177.300 -0.193 0.000 1.151 298 P CA 2.637 65.593 63.100 -0.240 0.000 0.849 298 P CB -0.051 31.233 31.700 -0.693 0.000 0.787 299 T N -1.167 113.376 114.554 -0.018 0.000 2.788 299 T HA -0.143 4.207 4.350 0.001 0.000 0.268 299 T C 1.809 176.266 174.700 -0.406 0.000 1.044 299 T CA 1.692 63.659 62.100 -0.223 0.000 1.139 299 T CB -0.740 67.835 68.868 -0.490 0.000 0.867 299 T HN 0.089 nan 8.240 nan 0.000 0.454 300 A N -0.293 122.335 122.820 -0.319 0.000 1.935 300 A HA 0.042 4.363 4.320 0.001 0.000 0.214 300 A C 2.005 179.694 177.584 0.176 0.000 1.178 300 A CA 0.820 52.830 52.037 -0.045 0.000 0.640 300 A CB -0.949 18.240 19.000 0.316 0.000 0.825 300 A HN 0.660 nan 8.150 nan 0.000 0.447 301 W N 0.844 122.196 121.300 0.086 0.000 2.355 301 W HA -0.163 4.497 4.660 0.000 0.000 0.309 301 W C 1.730 178.218 176.519 -0.053 0.000 1.206 301 W CA 1.980 59.407 57.345 0.138 0.000 1.284 301 W CB -0.269 29.202 29.460 0.018 0.000 1.145 301 W HN 0.249 nan 8.180 nan 0.000 0.502 302 L N 0.337 121.598 121.223 0.063 0.000 2.079 302 L HA -0.250 4.091 4.340 0.001 0.000 0.210 302 L C 2.641 179.386 176.870 -0.209 0.000 1.081 302 L CA 1.620 56.399 54.840 -0.101 0.000 0.752 302 L CB -0.811 41.133 42.059 -0.192 0.000 0.896 302 L HN -0.017 nan 8.230 nan 0.000 0.433 303 R N -0.842 119.537 120.500 -0.202 0.000 2.081 303 R HA -0.122 4.218 4.340 0.001 0.000 0.235 303 R C 2.274 178.417 176.300 -0.262 0.000 1.131 303 R CA 1.842 57.820 56.100 -0.202 0.000 0.960 303 R CB -0.688 29.497 30.300 -0.191 0.000 0.856 303 R HN 0.301 nan 8.270 nan 0.000 0.436 304 T N 0.943 115.269 114.554 -0.379 0.000 2.788 304 T HA -0.129 4.222 4.350 0.001 0.000 0.268 304 T C 1.922 176.351 174.700 -0.452 0.000 1.044 304 T CA 1.342 63.147 62.100 -0.493 0.000 1.139 304 T CB -0.199 68.215 68.868 -0.758 0.000 0.867 304 T HN 0.384 nan 8.240 nan 0.000 0.454 305 A N 1.393 123.873 122.820 -0.568 0.000 1.902 305 A HA 0.139 4.459 4.320 0.001 0.000 0.217 305 A C 2.626 180.177 177.584 -0.054 0.000 1.181 305 A CA 1.808 53.604 52.037 -0.402 0.000 0.623 305 A CB -1.021 17.663 19.000 -0.526 0.000 0.818 305 A HN 0.510 nan 8.150 nan 0.000 0.443 306 A N -0.062 122.686 122.820 -0.120 0.000 1.930 306 A HA -0.027 4.293 4.320 0.001 0.000 0.217 306 A C 2.069 179.603 177.584 -0.083 0.000 1.175 306 A CA 1.396 53.381 52.037 -0.087 0.000 0.627 306 A CB -0.586 18.361 19.000 -0.089 0.000 0.815 306 A HN 0.501 nan 8.150 nan 0.000 0.443 307 I N -0.178 120.338 120.570 -0.091 0.000 2.361 307 I HA -0.259 3.912 4.170 0.001 0.000 0.251 307 I C 2.860 179.019 176.117 0.071 0.000 1.133 307 I CA 0.948 62.234 61.300 -0.024 0.000 1.413 307 I CB -0.314 37.657 38.000 -0.049 0.000 1.073 307 I HN 0.354 nan 8.210 nan 0.000 0.424 308 A N 1.064 123.890 122.820 0.012 0.000 1.930 308 A HA -0.199 4.121 4.320 0.001 0.000 0.217 308 A C 2.477 180.086 177.584 0.041 0.000 1.175 308 A CA 2.161 54.239 52.037 0.068 0.000 0.627 308 A CB -1.115 17.927 19.000 0.071 0.000 0.815 308 A HN 0.521 nan 8.150 nan 0.000 0.443 309 T N -2.388 112.095 114.554 -0.119 0.000 2.788 309 T HA -0.131 4.219 4.350 0.001 0.000 0.268 309 T C 1.896 176.510 174.700 -0.143 0.000 1.044 309 T CA 1.939 63.871 62.100 -0.280 0.000 1.139 309 T CB -0.653 67.994 68.868 -0.368 0.000 0.867 309 T HN 0.296 nan 8.240 nan 0.000 0.454 310 S N 0.462 116.095 115.700 -0.111 0.000 2.447 310 S HA 0.061 4.531 4.470 0.001 0.000 0.233 310 S C 1.036 175.509 174.600 -0.212 0.000 1.006 310 S CA 0.576 58.670 58.200 -0.177 0.000 0.957 310 S CB -0.414 62.640 63.200 -0.243 0.000 0.773 310 S HN 0.702 nan 8.310 nan 0.000 0.507 311 Y N 1.105 121.357 120.300 -0.080 0.000 2.467 311 Y HA 0.203 4.753 4.550 0.000 0.000 0.250 311 Y C 0.137 176.008 175.900 -0.048 0.000 1.155 311 Y CA -0.628 57.435 58.100 -0.061 0.000 1.249 311 Y CB 0.188 38.608 38.460 -0.066 0.000 1.146 311 Y HN 0.017 nan 8.280 nan 0.000 0.524 312 D N 0.136 120.578 120.400 0.071 0.000 2.772 312 D HA -0.146 4.494 4.640 0.001 0.000 0.233 312 D C -0.779 175.558 176.300 0.063 0.000 1.143 312 D CA 0.505 54.529 54.000 0.040 0.000 0.700 312 D CB -1.280 39.541 40.800 0.034 0.000 1.076 312 D HN 0.009 nan 8.370 nan 0.000 0.430 313 V N 0.567 120.528 119.914 0.079 0.000 2.472 313 V HA 0.237 4.357 4.120 0.001 0.000 0.290 313 V C 0.948 177.098 176.094 0.093 0.000 1.037 313 V CA -0.606 61.719 62.300 0.042 0.000 0.908 313 V CB 2.086 33.894 31.823 -0.025 0.000 0.985 313 V HN 0.014 nan 8.190 nan 0.000 0.454 317 H N -0.080 119.101 119.070 0.185 0.000 3.188 317 H HA 0.204 4.760 4.556 0.000 0.000 0.325 317 H C -1.359 174.033 175.328 0.108 0.000 1.033 317 H CA -0.464 55.688 56.048 0.173 0.000 1.443 317 H CB 0.907 30.671 29.762 0.005 0.000 1.968 317 H HN 0.689 nan 8.280 nan 0.000 0.449 318 H N 5.792 124.930 119.070 0.114 0.000 3.191 318 H HA 0.053 4.610 4.556 0.000 0.000 0.261 318 H C 0.075 175.485 175.328 0.138 0.000 1.013 318 H CA 1.641 57.749 56.048 0.101 0.000 1.457 318 H CB 0.248 30.044 29.762 0.058 0.000 1.535 318 H HN 0.884 nan 8.280 nan 0.000 0.518 319 E N 2.726 122.753 120.200 -0.289 0.000 3.509 319 E HA -0.293 4.058 4.350 0.001 0.000 0.270 319 E C -0.244 176.207 176.600 -0.248 0.000 1.485 319 E CA 0.681 56.836 56.400 -0.409 0.000 2.150 319 E CB -0.607 28.791 29.700 -0.504 0.000 2.030 319 E HN 0.756 nan 8.360 nan 0.000 0.478 320 E N -0.483 119.579 120.200 -0.230 0.000 2.252 320 E HA -0.186 4.164 4.350 0.001 0.000 0.218 320 E C -1.574 174.779 176.600 -0.411 0.000 1.253 320 E CA 1.114 57.376 56.400 -0.231 0.000 0.705 320 E CB -1.184 28.449 29.700 -0.112 0.000 1.172 320 E HN 0.418 nan 8.360 nan 0.000 0.369 321 P HA -0.263 nan 4.420 nan 0.000 0.217 321 P C 1.591 178.568 177.300 -0.538 0.000 1.148 321 P CA 1.596 64.204 63.100 -0.820 0.000 0.828 321 P CB 0.029 30.757 31.700 -1.619 0.000 0.783 322 Q N -0.075 119.584 119.800 -0.235 0.000 2.368 322 Q HA -0.065 4.275 4.340 0.001 0.000 0.210 322 Q C 1.571 177.754 176.000 0.306 0.000 0.982 322 Q CA 1.530 57.402 55.803 0.115 0.000 0.884 322 Q CB -0.888 27.736 28.738 -0.189 0.000 0.933 322 Q HN 0.198 nan 8.270 nan 0.000 0.460 323 V N 0.739 120.654 119.914 0.001 0.000 3.137 323 V HA -0.092 4.029 4.120 0.001 0.000 0.236 323 V C 2.430 178.418 176.094 -0.177 0.000 1.260 323 V CA 0.953 63.272 62.300 0.032 0.000 1.244 323 V CB 0.401 32.190 31.823 -0.057 0.000 1.016 323 V HN 0.482 nan 8.190 nan 0.000 0.477 324 S N 1.721 117.111 115.700 -0.516 0.000 2.402 324 S HA -0.269 4.201 4.470 0.001 0.000 0.233 324 S C 2.076 176.466 174.600 -0.351 0.000 1.030 324 S CA 2.385 60.165 58.200 -0.701 0.000 1.003 324 S CB -0.894 61.837 63.200 -0.781 0.000 0.813 324 S HN 0.749 nan 8.310 nan 0.000 0.477 325 T N -0.620 113.794 114.554 -0.234 0.000 2.746 325 T HA -0.153 4.198 4.350 0.001 0.000 0.267 325 T C 1.822 176.465 174.700 -0.095 0.000 1.039 325 T CA 1.451 63.450 62.100 -0.168 0.000 1.142 325 T CB -0.939 67.848 68.868 -0.135 0.000 0.866 325 T HN 0.550 nan 8.240 nan 0.000 0.444 326 H N 1.234 120.350 119.070 0.077 0.000 2.357 326 H HA 0.203 4.760 4.556 0.001 0.000 0.301 326 H C 2.399 177.898 175.328 0.285 0.000 1.082 326 H CA 1.190 57.353 56.048 0.191 0.000 1.342 326 H CB -0.300 29.535 29.762 0.122 0.000 1.389 326 H HN 0.337 nan 8.280 nan 0.000 0.511 327 L N 0.174 121.496 121.223 0.165 0.000 2.017 327 L HA -0.176 4.165 4.340 0.001 0.000 0.208 327 L C 2.619 179.396 176.870 -0.156 0.000 1.073 327 L CA 0.903 55.580 54.840 -0.273 0.000 0.745 327 L CB -0.445 40.870 42.059 -1.239 0.000 0.894 327 L HN 0.141 nan 8.230 nan 0.000 0.432 328 L N -0.492 120.646 121.223 -0.142 0.000 2.056 328 L HA -0.133 4.207 4.340 0.001 0.000 0.207 328 L C 2.825 179.784 176.870 0.149 0.000 1.078 328 L CA 1.058 55.936 54.840 0.063 0.000 0.749 328 L CB -0.712 41.358 42.059 0.017 0.000 0.901 328 L HN 0.206 nan 8.230 nan 0.000 0.433 329 A N 0.008 122.912 122.820 0.140 0.000 2.019 329 A HA -0.195 4.125 4.320 0.001 0.000 0.219 329 A C 2.520 180.312 177.584 0.347 0.000 1.164 329 A CA 1.826 53.975 52.037 0.187 0.000 0.644 329 A CB -0.592 18.454 19.000 0.078 0.000 0.805 329 A HN 0.522 nan 8.150 nan 0.000 0.449 330 S N -1.038 114.897 115.700 0.393 0.000 2.428 330 S HA -0.014 4.456 4.470 0.001 0.000 0.230 330 S C 0.865 175.698 174.600 0.389 0.000 1.014 330 S CA 0.229 58.692 58.200 0.438 0.000 0.957 330 S CB -0.180 63.290 63.200 0.450 0.000 0.784 330 S HN 0.487 nan 8.310 nan 0.000 0.499 331 Q N 1.925 121.917 119.800 0.320 0.000 2.259 331 Q HA 0.346 4.687 4.340 0.001 0.000 0.249 331 Q C -1.826 174.182 176.000 0.013 0.000 0.914 331 Q CA -2.481 53.466 55.803 0.240 0.000 0.904 331 Q CB 1.069 29.937 28.738 0.216 0.000 1.213 331 Q HN 0.223 nan 8.270 nan 0.000 0.428 332 P HA -0.134 nan 4.420 nan 0.000 0.221 332 P C 0.482 177.553 177.300 -0.381 0.000 1.150 332 P CA 1.452 63.946 63.100 -1.010 0.000 0.800 332 P CB 0.267 31.608 31.700 -0.599 0.000 0.787 333 H N -1.399 117.521 119.070 -0.251 0.000 2.520 333 H HA 0.401 4.957 4.556 0.000 0.000 0.284 333 H C 0.823 176.143 175.328 -0.014 0.000 1.037 333 H CA -0.846 55.136 56.048 -0.111 0.000 1.168 333 H CB -1.190 28.524 29.762 -0.080 0.000 1.497 333 H HN -0.091 nan 8.280 nan 0.000 0.547 334 G N 1.020 109.790 108.800 -0.050 0.000 2.491 334 G HA2 0.268 4.228 3.960 0.001 0.000 0.238 334 G HA3 0.268 4.228 3.960 0.001 0.000 0.238 334 G C 0.718 175.663 174.900 0.074 0.000 1.277 334 G CA 0.495 45.603 45.100 0.012 0.000 0.851 334 G HN 0.517 nan 8.290 nan 0.000 0.573 335 T N -0.380 114.242 114.554 0.113 0.000 3.166 335 T HA 0.440 4.790 4.350 0.001 0.000 0.182 335 T C 0.700 175.473 174.700 0.122 0.000 0.810 335 T CA -0.164 62.029 62.100 0.155 0.000 1.441 335 T CB 0.040 69.080 68.868 0.287 0.000 2.201 335 T HN 0.310 nan 8.240 nan 0.000 0.414 336 I N 1.574 122.238 120.570 0.157 0.000 2.569 336 I HA 0.683 4.853 4.170 0.001 0.000 0.296 336 I C -0.190 175.940 176.117 0.022 0.000 1.028 336 I CA -1.578 59.750 61.300 0.045 0.000 1.082 336 I CB 2.061 40.038 38.000 -0.039 0.000 1.264 336 I HN 0.672 nan 8.210 nan 0.000 0.429 337 A N 4.677 127.446 122.820 -0.085 0.000 2.293 337 A HA 0.724 5.044 4.320 0.001 0.000 0.302 337 A C -0.555 176.892 177.584 -0.228 0.000 1.119 337 A CA -0.373 51.562 52.037 -0.171 0.000 0.823 337 A CB 0.614 19.465 19.000 -0.249 0.000 1.097 337 A HN 0.783 nan 8.150 nan 0.000 0.491 338 E N -0.460 119.560 120.200 -0.301 0.000 2.312 338 E HA 0.583 4.933 4.350 0.001 0.000 0.267 338 E C -0.697 175.573 176.600 -0.550 0.000 0.894 338 E CA -0.802 55.378 56.400 -0.366 0.000 0.773 338 E CB 1.923 31.447 29.700 -0.293 0.000 1.241 338 E HN 0.969 nan 8.360 nan 0.000 0.432 339 C N -0.674 118.290 119.300 -0.559 0.000 3.311 339 C HA 0.764 5.224 4.460 0.001 0.000 0.366 339 C C -1.387 173.307 174.990 -0.494 0.000 1.694 339 C CA -0.824 57.834 59.018 -0.601 0.000 1.244 339 C CB 0.234 27.644 27.740 -0.550 0.000 2.038 339 C HN 0.668 nan 8.230 nan 0.000 0.436 340 F N -0.225 119.790 119.950 0.109 0.000 2.618 340 F HA 0.551 5.079 4.527 0.001 0.000 0.332 340 F C 0.594 176.677 175.800 0.472 0.000 1.061 340 F CA -0.451 57.689 58.000 0.233 0.000 0.974 340 F CB 0.597 39.709 39.000 0.187 0.000 1.310 340 F HN 0.858 nan 8.300 nan 0.000 0.491 341 H N 2.652 122.035 119.070 0.522 0.000 2.707 341 H HA 0.152 4.709 4.556 0.001 0.000 0.359 341 H C -2.001 173.382 175.328 0.091 0.000 1.113 341 H CA -1.596 54.640 56.048 0.313 0.000 1.422 341 H CB 1.632 31.582 29.762 0.313 0.000 1.443 341 H HN 0.192 nan 8.280 nan 0.000 0.591 342 P HA -0.155 nan 4.420 nan 0.000 0.217 342 P C 0.641 177.989 177.300 0.080 0.000 1.148 342 P CA 1.559 64.438 63.100 -0.367 0.000 0.834 342 P CB 0.331 31.582 31.700 -0.748 0.000 0.783 343 D N -2.019 118.580 120.400 0.333 0.000 2.277 343 D HA -0.086 4.554 4.640 0.001 0.000 0.208 343 D C 2.033 178.237 176.300 -0.161 0.000 0.962 343 D CA 0.776 54.819 54.000 0.072 0.000 0.865 343 D CB -0.212 40.567 40.800 -0.036 0.000 0.939 343 D HN 0.046 nan 8.370 nan 0.000 0.510 344 R N 0.571 120.991 120.500 -0.133 0.000 2.105 344 R HA 0.042 4.383 4.340 0.001 0.000 0.214 344 R C -0.500 175.562 176.300 -0.396 0.000 1.091 344 R CA 0.839 56.658 56.100 -0.469 0.000 1.007 344 R CB 0.295 30.434 30.300 -0.270 0.000 0.912 344 R HN -0.067 nan 8.270 nan 0.000 0.450 345 D N 0.144 120.553 120.400 0.014 0.000 2.346 345 D HA 0.217 4.857 4.640 0.001 0.000 0.255 345 D C -1.979 174.525 176.300 0.340 0.000 1.276 345 D CA -2.211 51.864 54.000 0.123 0.000 0.941 345 D CB 1.749 42.747 40.800 0.331 0.000 1.199 345 D HN -0.002 nan 8.370 nan 0.000 0.537 346 P HA -0.138 nan 4.420 nan 0.000 0.220 346 P C 1.408 178.957 177.300 0.416 0.000 1.148 346 P CA 0.470 63.794 63.100 0.374 0.000 0.803 346 P CB 0.149 32.095 31.700 0.409 0.000 0.782 347 F N -0.028 119.970 119.950 0.079 0.000 2.011 347 F HA -0.193 4.334 4.527 0.000 0.000 0.296 347 F C 2.756 178.481 175.800 -0.125 0.000 1.144 347 F CA 0.420 58.358 58.000 -0.103 0.000 1.185 347 F CB -2.236 36.725 39.000 -0.066 0.000 0.961 347 F HN 0.062 nan 8.300 nan 0.000 0.485 348 W N -0.340 120.997 121.300 0.061 0.000 2.331 348 W HA -0.249 4.411 4.660 0.000 0.000 0.291 348 W C 1.651 177.910 176.519 -0.433 0.000 1.214 348 W CA 1.567 58.765 57.345 -0.245 0.000 1.228 348 W CB -0.739 28.474 29.460 -0.411 0.000 1.135 348 W HN 0.172 nan 8.180 nan 0.000 0.537 349 W N 0.684 121.907 121.300 -0.128 0.000 2.863 349 W HA 0.078 4.738 4.660 0.000 0.000 0.258 349 W C 0.791 177.109 176.519 -0.334 0.000 1.298 349 W CA 0.067 57.257 57.345 -0.257 0.000 1.451 349 W CB -0.368 29.057 29.460 -0.059 0.000 1.107 349 W HN -0.314 nan 8.180 nan 0.000 0.641 353 T N 0.874 115.295 114.554 -0.221 0.000 2.942 353 T HA -0.056 4.295 4.350 0.001 0.000 0.265 353 T C 0.759 175.395 174.700 -0.108 0.000 1.062 353 T CA 1.174 63.189 62.100 -0.142 0.000 1.139 353 T CB -0.277 68.548 68.868 -0.071 0.000 0.883 353 T HN 0.716 nan 8.240 nan 0.000 0.468 354 N N 0.518 119.177 118.700 -0.068 0.000 2.546 354 N HA 0.169 4.909 4.740 0.001 0.000 0.286 354 N C 0.137 175.633 175.510 -0.024 0.000 1.259 354 N CA -0.777 52.273 53.050 0.001 0.000 0.939 354 N CB 0.249 38.794 38.487 0.097 0.000 1.243 354 N HN 0.175 nan 8.380 nan 0.000 0.511 355 R N 2.225 122.573 120.500 -0.252 0.000 2.489 355 R HA 0.149 4.489 4.340 0.001 0.000 0.287 355 R C -1.819 174.361 176.300 -0.199 0.000 1.053 355 R CA -1.058 54.754 56.100 -0.479 0.000 1.036 355 R CB 0.531 30.340 30.300 -0.817 0.000 0.966 355 R HN 0.262 nan 8.270 nan 0.000 0.432 356 P HA -0.015 nan 4.420 nan 0.000 0.269 356 P C -1.226 176.079 177.300 0.008 0.000 1.209 356 P CA 0.074 63.196 63.100 0.037 0.000 0.776 356 P CB 0.636 32.413 31.700 0.128 0.000 0.876 357 K N 2.798 123.211 120.400 0.022 0.000 2.276 357 K HA 0.202 4.523 4.320 0.001 0.000 0.283 357 K C -0.297 176.334 176.600 0.052 0.000 1.044 357 K CA -0.717 55.591 56.287 0.036 0.000 0.944 357 K CB 0.302 32.819 32.500 0.029 0.000 1.012 357 K HN 0.270 nan 8.250 nan 0.000 0.472 358 L N 3.788 125.060 121.223 0.082 0.000 2.367 358 L HA 0.133 4.473 4.340 0.001 0.000 0.275 358 L C -0.398 176.509 176.870 0.063 0.000 1.129 358 L CA 0.299 55.189 54.840 0.083 0.000 0.839 358 L CB 0.424 42.563 42.059 0.134 0.000 1.133 358 L HN 0.700 nan 8.230 nan 0.000 0.453 359 N N 3.022 121.748 118.700 0.043 0.000 2.746 359 N HA 0.266 5.006 4.740 0.001 0.000 0.250 359 N C -0.513 175.017 175.510 0.034 0.000 1.146 359 N CA -0.425 52.645 53.050 0.034 0.000 0.828 359 N CB 0.141 38.638 38.487 0.017 0.000 1.158 359 N HN 0.491 nan 8.380 nan 0.000 0.519 360 N N 1.185 119.915 118.700 0.049 0.000 2.758 360 N HA -0.198 4.543 4.740 0.001 0.000 0.248 360 N C 0.876 176.418 175.510 0.053 0.000 1.076 360 N CA 1.088 54.170 53.050 0.054 0.000 0.696 360 N CB -1.229 37.281 38.487 0.038 0.000 0.979 360 N HN 0.818 nan 8.380 nan 0.000 0.550 361 G N -2.748 106.086 108.800 0.057 0.000 2.194 361 G HA2 -0.285 3.675 3.960 0.001 0.000 0.236 361 G HA3 -0.285 3.675 3.960 0.001 0.000 0.236 361 G C 0.204 175.102 174.900 -0.003 0.000 0.987 361 G CA 0.630 45.748 45.100 0.030 0.000 0.635 361 G HN 1.159 nan 8.290 nan 0.000 0.520 362 T N -1.533 113.022 114.554 0.002 0.000 2.950 362 T HA 0.824 5.175 4.350 0.001 0.000 0.288 362 T C -0.630 174.062 174.700 -0.014 0.000 1.035 362 T CA -0.786 61.303 62.100 -0.017 0.000 1.028 362 T CB 2.864 71.719 68.868 -0.022 0.000 1.109 362 T HN 0.928 nan 8.240 nan 0.000 0.514 363 L N 0.629 121.831 121.223 -0.035 0.000 2.370 363 L HA 0.766 5.106 4.340 0.001 0.000 0.266 363 L C -0.736 176.091 176.870 -0.071 0.000 1.002 363 L CA -0.169 54.653 54.840 -0.030 0.000 0.818 363 L CB 2.592 44.635 42.059 -0.026 0.000 1.325 363 L HN 1.028 nan 8.230 nan 0.000 0.418 364 T N 4.463 118.976 114.554 -0.068 0.000 2.928 364 T HA 0.539 4.890 4.350 0.001 0.000 0.296 364 T C -0.928 173.688 174.700 -0.139 0.000 1.000 364 T CA -0.531 61.487 62.100 -0.138 0.000 0.989 364 T CB 1.264 70.065 68.868 -0.112 0.000 1.005 364 T HN 0.233 nan 8.240 nan 0.000 0.442 365 L N 3.100 124.149 121.223 -0.290 0.000 2.375 365 L HA 0.495 4.836 4.340 0.001 0.000 0.271 365 L C 1.478 178.254 176.870 -0.156 0.000 1.107 365 L CA -0.265 54.422 54.840 -0.256 0.000 0.806 365 L CB 1.175 42.942 42.059 -0.488 0.000 1.146 365 L HN 0.898 nan 8.230 nan 0.000 0.447 366 S N 1.078 116.771 115.700 -0.011 0.000 2.602 366 S HA 0.125 4.596 4.470 0.001 0.000 0.257 366 S C 0.388 175.112 174.600 0.205 0.000 1.250 366 S CA -0.316 57.920 58.200 0.060 0.000 0.986 366 S CB 0.740 63.968 63.200 0.047 0.000 1.040 366 S HN 0.598 nan 8.310 nan 0.000 0.562 367 D N -0.204 120.293 120.400 0.163 0.000 2.402 367 D HA 0.249 4.889 4.640 0.001 0.000 0.216 367 D C -0.096 176.238 176.300 0.058 0.000 1.128 367 D CA -0.099 54.008 54.000 0.179 0.000 0.833 367 D CB 0.045 40.917 40.800 0.120 0.000 0.971 367 D HN 0.376 nan 8.370 nan 0.000 0.503 368 R N 1.468 121.986 120.500 0.031 0.000 2.489 368 R HA 0.196 4.536 4.340 0.001 0.000 0.287 368 R C -2.310 173.928 176.300 -0.104 0.000 1.053 368 R CA -1.286 54.792 56.100 -0.036 0.000 1.036 368 R CB 0.151 30.426 30.300 -0.041 0.000 0.966 368 R HN -0.069 nan 8.270 nan 0.000 0.432 369 P HA -0.110 nan 4.420 nan 0.000 0.267 369 P C 0.604 177.767 177.300 -0.230 0.000 1.201 369 P CA 0.927 63.925 63.100 -0.169 0.000 0.775 369 P CB 0.570 32.202 31.700 -0.114 0.000 0.854 370 G N 1.372 109.992 108.800 -0.300 0.000 2.574 370 G HA2 -0.319 3.641 3.960 0.001 0.000 0.286 370 G HA3 -0.319 3.641 3.960 0.001 0.000 0.286 370 G C 0.536 175.082 174.900 -0.590 0.000 1.212 370 G CA 0.054 44.935 45.100 -0.365 0.000 0.979 370 G HN 0.484 nan 8.290 nan 0.000 0.557 371 L N 2.602 123.512 121.223 -0.522 0.000 2.291 371 L HA 0.311 4.651 4.340 0.001 0.000 0.214 371 L C 2.824 179.172 176.870 -0.869 0.000 1.120 371 L CA 2.471 56.882 54.840 -0.715 0.000 0.799 371 L CB -1.100 40.763 42.059 -0.327 0.000 0.925 371 L HN 2.292 nan 8.230 nan 0.000 0.446 372 G N -1.751 106.739 108.800 -0.517 0.000 2.168 372 G HA2 -0.323 3.638 3.960 0.001 0.000 0.257 372 G HA3 -0.323 3.638 3.960 0.001 0.000 0.257 372 G C 0.089 174.836 174.900 -0.255 0.000 0.997 372 G CA 0.350 45.219 45.100 -0.386 0.000 0.708 372 G HN 0.391 nan 8.290 nan 0.000 0.520 373 W N -0.112 121.225 121.300 0.061 0.000 2.375 373 W HA 0.585 5.245 4.660 0.000 0.000 0.336 373 W C 0.172 176.689 176.519 -0.003 0.000 1.160 373 W CA -1.075 56.285 57.345 0.026 0.000 1.266 373 W CB 1.064 30.551 29.460 0.046 0.000 1.195 373 W HN -0.080 nan 8.180 nan 0.000 0.599 374 D N 2.915 123.475 120.400 0.266 0.000 2.441 374 D HA 0.250 4.891 4.640 0.001 0.000 0.231 374 D C -0.460 175.816 176.300 -0.041 0.000 1.073 374 D CA -0.247 53.813 54.000 0.101 0.000 0.850 374 D CB 1.108 41.954 40.800 0.077 0.000 1.062 374 D HN 0.101 nan 8.370 nan 0.000 0.524 375 L N 2.462 123.586 121.223 -0.165 0.000 2.416 375 L HA 0.172 4.512 4.340 0.001 0.000 0.272 375 L C 1.105 177.655 176.870 -0.533 0.000 1.161 375 L CA -0.187 54.382 54.840 -0.451 0.000 0.845 375 L CB 0.494 42.075 42.059 -0.797 0.000 1.119 375 L HN 0.229 nan 8.230 nan 0.000 0.464 376 N N 2.038 120.497 118.700 -0.401 0.000 2.508 376 N HA 0.039 4.779 4.740 0.001 0.000 0.253 376 N C 0.405 175.825 175.510 -0.149 0.000 1.145 376 N CA -0.418 52.510 53.050 -0.203 0.000 0.973 376 N CB 0.359 38.764 38.487 -0.138 0.000 1.305 376 N HN 0.502 nan 8.380 nan 0.000 0.506 377 W N 1.263 122.570 121.300 0.012 0.000 2.525 377 W HA -0.099 4.561 4.660 0.001 0.000 0.259 377 W C 2.127 178.650 176.519 0.006 0.000 1.253 377 W CA -0.113 57.226 57.345 -0.011 0.000 1.262 377 W CB 0.050 29.497 29.460 -0.020 0.000 1.122 377 W HN 0.566 nan 8.180 nan 0.000 0.607 378 D N -0.873 119.658 120.400 0.219 0.000 2.378 378 D HA -0.226 4.415 4.640 0.001 0.000 0.227 378 D C 1.215 177.602 176.300 0.146 0.000 1.012 378 D CA 0.850 54.941 54.000 0.151 0.000 0.905 378 D CB -0.298 40.574 40.800 0.120 0.000 0.895 378 D HN 0.361 nan 8.370 nan 0.000 0.532 379 Y N 0.204 120.510 120.300 0.011 0.000 2.638 379 Y HA 0.293 4.843 4.550 0.001 0.000 0.275 379 Y C 2.055 177.955 175.900 -0.000 0.000 1.122 379 Y CA -0.126 57.970 58.100 -0.006 0.000 1.266 379 Y CB 0.114 38.541 38.460 -0.055 0.000 1.317 379 Y HN -0.209 nan 8.280 nan 0.000 0.501 380 I N 1.531 122.138 120.570 0.063 0.000 3.102 380 I HA -0.178 3.992 4.170 0.001 0.000 0.278 380 I C -0.406 175.601 176.117 -0.183 0.000 1.316 380 I CA 0.944 62.128 61.300 -0.193 0.000 1.425 380 I CB -0.638 37.176 38.000 -0.310 0.000 1.073 380 I HN 0.254 nan 8.210 nan 0.000 0.503 381 D N 0.000 120.354 120.400 -0.076 0.000 6.856 381 D HA 0.000 4.640 4.640 0.001 0.000 0.175 381 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 381 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 381 D HN 0.000 nan 8.370 nan 0.000 0.683