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 2e32_1_C DATA FIRST_RESID 49 DATA SEQUENCE EYLAELPEPL LLRVLAELPA TELVQACRLV CLRWKELVDG APLWLLKCQQ DATA SEQUENCE EGLVPXXXXX XXXXHWQQFY FLSKRRRNLL RNPCGEEDLE GWSDVEHGGD DATA SEQUENCE GWKVEELPGD NGVEFTQDDS VKKYFASSFE WCRKAQVIDL QAEGYWEELL DATA SEQUENCE DTTQPAIVVK DWYSGRTDAG SLYELTVRLL SENEDVLAEF ATGQVAVPED DATA SEQUENCE GSWMEISHTF IDYGPGVRFV RFEHGGQDSV YWKGWFGARV TNSSVWVEP 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 49 E HA 0.000 nan 4.350 nan 0.000 0.291 49 E C 0.000 176.658 176.600 0.096 0.000 1.382 49 E CA 0.000 56.456 56.400 0.094 0.000 0.976 49 E CB 0.000 29.804 29.700 0.173 0.000 0.812 50 Y N 1.524 121.833 120.300 0.016 0.000 2.535 50 Y HA 0.186 4.734 4.550 -0.003 0.000 0.266 50 Y C 2.175 178.097 175.900 0.036 0.000 1.088 50 Y CA 0.037 58.149 58.100 0.021 0.000 1.285 50 Y CB 0.662 39.133 38.460 0.018 0.000 1.166 50 Y HN 0.160 nan 8.280 nan 0.000 0.525 51 L N 1.057 122.414 121.223 0.224 0.000 1.951 51 L HA -0.234 4.105 4.340 -0.002 0.000 0.222 51 L C 1.876 178.851 176.870 0.173 0.000 1.078 51 L CA 2.495 57.445 54.840 0.183 0.000 0.778 51 L CB -1.241 40.929 42.059 0.186 0.000 0.893 51 L HN 0.200 nan 8.230 nan 0.000 0.436 52 A N -0.394 122.527 122.820 0.167 0.000 2.215 52 A HA -0.028 4.291 4.320 -0.002 0.000 0.208 52 A C 0.265 177.910 177.584 0.102 0.000 1.296 52 A CA 0.534 52.670 52.037 0.165 0.000 0.918 52 A CB -0.816 18.265 19.000 0.135 0.000 0.806 52 A HN 0.708 nan 8.150 nan 0.000 0.490 53 E N -0.761 119.492 120.200 0.089 0.000 4.129 53 E HA 0.476 4.825 4.350 -0.002 0.000 0.222 53 E C -1.022 175.616 176.600 0.063 0.000 1.179 53 E CA -0.138 56.295 56.400 0.055 0.000 1.334 53 E CB 0.933 30.645 29.700 0.020 0.000 1.202 53 E HN 0.272 nan 8.360 nan 0.000 0.428 54 L N 0.506 121.766 121.223 0.061 0.000 2.526 54 L HA 0.609 4.948 4.340 -0.002 0.000 0.263 54 L C -2.825 174.061 176.870 0.027 0.000 0.943 54 L CA -1.991 52.879 54.840 0.051 0.000 0.859 54 L CB 1.501 43.599 42.059 0.065 0.000 1.313 54 L HN -0.083 nan 8.230 nan 0.000 0.406 55 P HA 0.103 nan 4.420 nan 0.000 0.271 55 P C 0.488 177.779 177.300 -0.015 0.000 1.216 55 P CA 0.005 63.106 63.100 0.001 0.000 0.771 55 P CB 0.971 32.670 31.700 -0.003 0.000 0.864 56 E N 4.158 124.348 120.200 -0.017 0.000 2.164 56 E HA -0.254 4.095 4.350 -0.002 0.000 0.233 56 E C -0.812 175.750 176.600 -0.064 0.000 1.073 56 E CA 2.653 59.029 56.400 -0.040 0.000 0.941 56 E CB -1.444 28.237 29.700 -0.031 0.000 0.820 56 E HN 0.407 nan 8.360 nan 0.000 0.486 57 P HA -0.202 nan 4.420 nan 0.000 0.218 57 P C 1.690 178.943 177.300 -0.079 0.000 1.150 57 P CA 1.565 64.625 63.100 -0.067 0.000 0.841 57 P CB -0.274 31.396 31.700 -0.049 0.000 0.784 58 L N -1.958 119.226 121.223 -0.065 0.000 2.095 58 L HA -0.083 4.256 4.340 -0.002 0.000 0.204 58 L C 2.622 179.434 176.870 -0.097 0.000 1.080 58 L CA 0.671 55.470 54.840 -0.068 0.000 0.759 58 L CB -1.258 40.776 42.059 -0.042 0.000 0.914 58 L HN -0.030 nan 8.230 nan 0.000 0.439 59 L N 0.441 121.603 121.223 -0.103 0.000 2.021 59 L HA -0.269 4.070 4.340 -0.002 0.000 0.215 59 L C 2.503 179.233 176.870 -0.233 0.000 1.074 59 L CA 1.842 56.583 54.840 -0.165 0.000 0.760 59 L CB -0.767 41.190 42.059 -0.170 0.000 0.889 59 L HN 0.104 nan 8.230 nan 0.000 0.433 60 L N -0.727 120.372 121.223 -0.207 0.000 2.013 60 L HA -0.260 4.079 4.340 -0.002 0.000 0.212 60 L C 2.726 179.467 176.870 -0.216 0.000 1.073 60 L CA 1.802 56.502 54.840 -0.233 0.000 0.753 60 L CB -1.519 40.425 42.059 -0.192 0.000 0.890 60 L HN 0.383 nan 8.230 nan 0.000 0.432 61 R N -0.761 119.642 120.500 -0.161 0.000 2.103 61 R HA -0.157 4.182 4.340 -0.002 0.000 0.242 61 R C 2.261 178.473 176.300 -0.145 0.000 1.142 61 R CA 1.396 57.414 56.100 -0.137 0.000 0.960 61 R CB -0.350 29.891 30.300 -0.099 0.000 0.858 61 R HN 0.216 nan 8.270 nan 0.000 0.439 62 V N 1.542 121.366 119.914 -0.150 0.000 2.216 62 V HA -0.279 3.840 4.120 -0.002 0.000 0.243 62 V C 2.432 178.406 176.094 -0.199 0.000 1.044 62 V CA 1.892 64.103 62.300 -0.147 0.000 0.995 62 V CB -0.575 31.163 31.823 -0.141 0.000 0.633 62 V HN 0.293 nan 8.190 nan 0.000 0.446 63 L N 0.234 121.284 121.223 -0.288 0.000 2.021 63 L HA -0.288 4.051 4.340 -0.002 0.000 0.215 63 L C 2.727 179.409 176.870 -0.312 0.000 1.074 63 L CA 1.872 56.502 54.840 -0.350 0.000 0.760 63 L CB -0.989 40.786 42.059 -0.472 0.000 0.889 63 L HN 0.438 nan 8.230 nan 0.000 0.433 64 A N -0.482 122.156 122.820 -0.303 0.000 2.054 64 A HA -0.289 4.030 4.320 -0.002 0.000 0.223 64 A C 2.082 179.530 177.584 -0.226 0.000 1.169 64 A CA 2.089 53.950 52.037 -0.293 0.000 0.655 64 A CB -0.484 18.378 19.000 -0.229 0.000 0.812 64 A HN 0.388 nan 8.150 nan 0.000 0.462 65 E N -0.629 119.466 120.200 -0.176 0.000 2.268 65 E HA 0.053 4.402 4.350 -0.002 0.000 0.195 65 E C 0.466 177.002 176.600 -0.106 0.000 0.995 65 E CA 0.296 56.624 56.400 -0.119 0.000 0.836 65 E CB -0.266 29.377 29.700 -0.094 0.000 0.763 65 E HN 0.695 nan 8.360 nan 0.000 0.491 66 L N 1.483 122.624 121.223 -0.137 0.000 2.379 66 L HA 0.293 4.632 4.340 -0.002 0.000 0.269 66 L C -1.990 174.831 176.870 -0.082 0.000 1.084 66 L CA -2.347 52.438 54.840 -0.091 0.000 0.802 66 L CB 0.313 42.322 42.059 -0.082 0.000 1.175 66 L HN -0.171 nan 8.230 nan 0.000 0.448 67 P HA -0.132 nan 4.420 nan 0.000 0.255 67 P C 0.290 177.618 177.300 0.047 0.000 1.161 67 P CA 0.349 63.467 63.100 0.030 0.000 0.768 67 P CB 0.591 32.322 31.700 0.052 0.000 0.746 68 A N 4.874 127.732 122.820 0.062 0.000 1.903 68 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 68 A C 2.068 179.840 177.584 0.314 0.000 1.191 68 A CA 2.664 54.788 52.037 0.145 0.000 0.638 68 A CB -1.859 17.078 19.000 -0.106 0.000 0.823 68 A HN 0.543 nan 8.150 nan 0.000 0.451 69 T N 0.194 114.937 114.554 0.315 0.000 2.624 69 T HA -0.291 4.058 4.350 -0.002 0.000 0.266 69 T C 1.603 176.404 174.700 0.169 0.000 1.050 69 T CA 2.000 64.246 62.100 0.243 0.000 1.163 69 T CB -0.541 68.424 68.868 0.161 0.000 0.861 69 T HN 0.720 nan 8.240 nan 0.000 0.443 70 E N 0.515 120.791 120.200 0.127 0.000 2.285 70 E HA 0.100 4.449 4.350 -0.002 0.000 0.194 70 E C 2.295 178.957 176.600 0.103 0.000 0.997 70 E CA 0.305 56.762 56.400 0.095 0.000 0.845 70 E CB -0.193 29.546 29.700 0.066 0.000 0.782 70 E HN 0.469 nan 8.360 nan 0.000 0.491 71 L N 0.524 121.813 121.223 0.110 0.000 2.027 71 L HA -0.155 4.184 4.340 -0.002 0.000 0.206 71 L C 2.446 179.432 176.870 0.194 0.000 1.074 71 L CA 0.896 55.799 54.840 0.105 0.000 0.745 71 L CB -0.493 41.577 42.059 0.019 0.000 0.898 71 L HN 0.059 nan 8.230 nan 0.000 0.433 72 V N -0.903 119.168 119.914 0.261 0.000 2.283 72 V HA -0.259 3.860 4.120 -0.002 0.000 0.243 72 V C 2.321 178.491 176.094 0.127 0.000 1.039 72 V CA 1.542 63.974 62.300 0.220 0.000 1.016 72 V CB -0.716 31.230 31.823 0.205 0.000 0.650 72 V HN 0.407 nan 8.190 nan 0.000 0.449 73 Q N -0.159 119.704 119.800 0.105 0.000 1.990 73 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 73 Q C 2.296 178.338 176.000 0.071 0.000 0.980 73 Q CA 2.092 57.933 55.803 0.063 0.000 0.832 73 Q CB -0.277 28.491 28.738 0.050 0.000 0.897 73 Q HN 0.666 nan 8.270 nan 0.000 0.427 74 A N -1.038 121.836 122.820 0.089 0.000 1.920 74 A HA -0.033 4.286 4.320 -0.002 0.000 0.209 74 A C 2.161 179.820 177.584 0.126 0.000 1.229 74 A CA 0.366 52.455 52.037 0.087 0.000 0.671 74 A CB -0.548 18.500 19.000 0.080 0.000 0.886 74 A HN 0.479 nan 8.150 nan 0.000 0.461 75 C N -0.592 118.812 119.300 0.173 0.000 2.435 75 C HA 0.036 4.495 4.460 -0.002 0.000 0.279 75 C C 2.507 177.661 174.990 0.274 0.000 1.321 75 C CA 0.932 60.124 59.018 0.289 0.000 1.752 75 C CB -1.317 26.572 27.740 0.248 0.000 1.959 75 C HN 0.578 nan 8.230 nan 0.000 0.500 76 R N 0.245 120.857 120.500 0.187 0.000 2.339 76 R HA 0.116 4.455 4.340 -0.002 0.000 0.199 76 R C 1.324 177.699 176.300 0.125 0.000 1.018 76 R CA 0.526 56.726 56.100 0.168 0.000 1.036 76 R CB -0.025 30.362 30.300 0.144 0.000 0.899 76 R HN 0.531 nan 8.270 nan 0.000 0.473 77 L N -1.143 120.143 121.223 0.105 0.000 2.817 77 L HA 0.089 4.428 4.340 -0.002 0.000 0.248 77 L C 1.386 178.262 176.870 0.011 0.000 1.133 77 L CA 0.096 54.967 54.840 0.051 0.000 0.935 77 L CB 0.714 42.796 42.059 0.037 0.000 1.266 77 L HN 0.025 nan 8.230 nan 0.000 0.535 78 V N 0.286 120.202 119.914 0.003 0.000 2.283 78 V HA -0.156 3.963 4.120 -0.002 0.000 0.243 78 V C 1.048 177.030 176.094 -0.186 0.000 1.039 78 V CA 1.371 63.585 62.300 -0.144 0.000 1.016 78 V CB -0.160 31.478 31.823 -0.309 0.000 0.650 78 V HN 0.694 nan 8.190 nan 0.000 0.449 79 C N -3.033 116.191 119.300 -0.126 0.000 3.321 79 C HA 0.488 4.947 4.460 -0.002 0.000 0.329 79 C C 1.109 176.123 174.990 0.040 0.000 1.394 79 C CA -0.815 58.147 59.018 -0.093 0.000 1.291 79 C CB 0.677 28.284 27.740 -0.223 0.000 1.606 79 C HN 0.190 nan 8.230 nan 0.000 0.463 80 L N 1.608 122.853 121.223 0.038 0.000 1.971 80 L HA -0.107 4.232 4.340 -0.002 0.000 0.215 80 L C 2.830 179.779 176.870 0.131 0.000 1.072 80 L CA 2.690 57.574 54.840 0.073 0.000 0.758 80 L CB -1.222 40.865 42.059 0.047 0.000 0.889 80 L HN 1.051 nan 8.230 nan 0.000 0.433 81 R N -1.294 119.300 120.500 0.156 0.000 2.094 81 R HA -0.251 4.088 4.340 -0.002 0.000 0.239 81 R C 2.259 178.725 176.300 0.278 0.000 1.137 81 R CA 2.203 58.424 56.100 0.202 0.000 0.943 81 R CB -0.463 29.976 30.300 0.232 0.000 0.850 81 R HN 0.244 nan 8.270 nan 0.000 0.433 82 W N 1.321 122.626 121.300 0.009 0.000 2.302 82 W HA -0.274 4.384 4.660 -0.004 0.000 0.320 82 W C 2.407 178.939 176.519 0.022 0.000 1.241 82 W CA 2.092 59.441 57.345 0.006 0.000 1.264 82 W CB -0.835 28.627 29.460 0.003 0.000 1.154 82 W HN 0.248 nan 8.180 nan 0.000 0.483 83 K N 0.669 121.234 120.400 0.275 0.000 1.978 83 K HA -0.279 4.040 4.320 -0.002 0.000 0.214 83 K C 2.066 178.750 176.600 0.141 0.000 1.049 83 K CA 2.059 58.453 56.287 0.180 0.000 0.939 83 K CB -0.909 31.676 32.500 0.142 0.000 0.721 83 K HN 0.057 nan 8.250 nan 0.000 0.441 84 E N 1.098 121.370 120.200 0.120 0.000 2.253 84 E HA -0.254 4.095 4.350 -0.002 0.000 0.202 84 E C 1.894 178.547 176.600 0.089 0.000 1.014 84 E CA 1.372 57.829 56.400 0.095 0.000 0.823 84 E CB -0.139 29.609 29.700 0.079 0.000 0.736 84 E HN 0.551 nan 8.360 nan 0.000 0.478 85 L N 0.088 121.358 121.223 0.078 0.000 2.068 85 L HA -0.117 4.222 4.340 -0.002 0.000 0.204 85 L C 2.685 179.567 176.870 0.020 0.000 1.076 85 L CA 0.777 55.624 54.840 0.012 0.000 0.753 85 L CB -0.203 41.804 42.059 -0.088 0.000 0.910 85 L HN 0.035 nan 8.230 nan 0.000 0.439 86 V N -0.112 119.838 119.914 0.061 0.000 2.546 86 V HA -0.291 3.828 4.120 -0.002 0.000 0.254 86 V C 1.206 177.549 176.094 0.414 0.000 1.076 86 V CA 1.702 64.097 62.300 0.158 0.000 1.087 86 V CB -0.607 31.344 31.823 0.214 0.000 0.674 86 V HN 0.471 nan 8.190 nan 0.000 0.470 87 D N 0.276 120.846 120.400 0.283 0.000 2.342 87 D HA 0.178 4.817 4.640 -0.002 0.000 0.221 87 D C 1.114 177.567 176.300 0.254 0.000 1.101 87 D CA 0.398 54.575 54.000 0.295 0.000 0.837 87 D CB 0.040 40.945 40.800 0.175 0.000 0.938 87 D HN 0.444 nan 8.370 nan 0.000 0.508 88 G N 0.442 109.380 108.800 0.229 0.000 2.491 88 G HA2 0.255 4.214 3.960 -0.002 0.000 0.238 88 G HA3 0.255 4.214 3.960 -0.002 0.000 0.238 88 G C 1.161 176.256 174.900 0.326 0.000 1.277 88 G CA 0.095 45.304 45.100 0.182 0.000 0.851 88 G HN 0.137 nan 8.290 nan 0.000 0.573 89 A N 3.716 126.698 122.820 0.271 0.000 1.897 89 A HA 0.084 4.403 4.320 -0.002 0.000 0.215 89 A C 0.862 178.600 177.584 0.257 0.000 1.181 89 A CA 1.574 53.844 52.037 0.389 0.000 0.620 89 A CB -0.826 18.396 19.000 0.369 0.000 0.821 89 A HN 0.554 nan 8.150 nan 0.000 0.443 90 P HA -0.209 nan 4.420 nan 0.000 0.216 90 P C 1.791 179.034 177.300 -0.096 0.000 1.154 90 P CA 1.047 64.135 63.100 -0.020 0.000 0.865 90 P CB -0.221 31.462 31.700 -0.029 0.000 0.789 91 L N -1.394 119.745 121.223 -0.139 0.000 2.017 91 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 91 L C 2.357 178.888 176.870 -0.564 0.000 1.073 91 L CA 2.163 56.765 54.840 -0.397 0.000 0.745 91 L CB -1.257 40.477 42.059 -0.543 0.000 0.894 91 L HN -0.015 nan 8.230 nan 0.000 0.432 92 W N -0.115 121.137 121.300 -0.079 0.000 2.407 92 W HA -0.083 4.572 4.660 -0.008 0.000 0.305 92 W C 2.573 179.017 176.519 -0.127 0.000 1.196 92 W CA 0.182 57.467 57.345 -0.100 0.000 1.311 92 W CB -0.691 28.816 29.460 0.079 0.000 1.135 92 W HN -0.012 nan 8.180 nan 0.000 0.514 93 L N 0.206 121.438 121.223 0.015 0.000 2.054 93 L HA -0.315 4.024 4.340 -0.002 0.000 0.220 93 L C 2.418 179.149 176.870 -0.230 0.000 1.081 93 L CA 1.662 56.293 54.840 -0.348 0.000 0.780 93 L CB -0.920 40.881 42.059 -0.430 0.000 0.893 93 L HN 0.152 nan 8.230 nan 0.000 0.438 94 L N -0.306 120.810 121.223 -0.179 0.000 1.993 94 L HA -0.196 4.143 4.340 -0.002 0.000 0.206 94 L C 2.436 179.235 176.870 -0.117 0.000 1.074 94 L CA 1.767 56.514 54.840 -0.155 0.000 0.746 94 L CB -0.699 41.259 42.059 -0.169 0.000 0.896 94 L HN 0.038 nan 8.230 nan 0.000 0.435 95 K N -0.695 119.599 120.400 -0.177 0.000 2.163 95 K HA -0.283 4.036 4.320 -0.002 0.000 0.210 95 K C 2.012 178.670 176.600 0.096 0.000 1.048 95 K CA 1.874 58.074 56.287 -0.144 0.000 0.928 95 K CB -0.720 31.523 32.500 -0.429 0.000 0.716 95 K HN 0.540 nan 8.250 nan 0.000 0.459 96 C N 0.754 120.146 119.300 0.153 0.000 3.206 96 C HA -0.110 4.349 4.460 -0.002 0.000 0.294 96 C C 2.647 177.702 174.990 0.108 0.000 1.244 96 C CA 0.514 59.681 59.018 0.247 0.000 1.787 96 C CB -0.834 27.034 27.740 0.213 0.000 2.096 96 C HN 0.530 nan 8.230 nan 0.000 0.449 97 Q N 0.473 120.276 119.800 0.005 0.000 2.182 97 Q HA -0.318 4.020 4.340 -0.002 0.000 0.213 97 Q C 2.049 178.050 176.000 0.002 0.000 1.000 97 Q CA 1.837 57.631 55.803 -0.015 0.000 0.889 97 Q CB -0.788 27.911 28.738 -0.066 0.000 0.932 97 Q HN 0.733 nan 8.270 nan 0.000 0.415 98 Q N 0.314 120.111 119.800 -0.005 0.000 2.156 98 Q HA -0.202 4.137 4.340 -0.002 0.000 0.211 98 Q C 0.082 176.097 176.000 0.024 0.000 0.995 98 Q CA 1.607 57.408 55.803 -0.003 0.000 0.877 98 Q CB 0.024 28.749 28.738 -0.021 0.000 0.920 98 Q HN 0.509 nan 8.270 nan 0.000 0.416 99 E N -1.652 118.584 120.200 0.061 0.000 3.659 99 E HA 0.319 4.668 4.350 -0.002 0.000 0.217 99 E C 0.395 177.031 176.600 0.061 0.000 1.141 99 E CA 0.255 56.689 56.400 0.058 0.000 1.340 99 E CB 0.870 30.613 29.700 0.072 0.000 1.295 99 E HN 0.381 nan 8.360 nan 0.000 0.434 100 G N 1.184 110.016 108.800 0.053 0.000 2.623 100 G HA2 -0.500 3.458 3.960 -0.002 0.000 0.241 100 G HA3 -0.500 3.458 3.960 -0.002 0.000 0.241 100 G C 1.231 176.186 174.900 0.092 0.000 1.114 100 G CA 0.951 46.085 45.100 0.056 0.000 0.682 100 G HN 0.429 nan 8.290 nan 0.000 0.524 101 L N 0.527 121.816 121.223 0.111 0.000 2.184 101 L HA -0.265 4.074 4.340 -0.002 0.000 0.236 101 L C 1.920 178.982 176.870 0.319 0.000 1.120 101 L CA 1.766 56.709 54.840 0.172 0.000 0.844 101 L CB -1.403 40.783 42.059 0.211 0.000 0.932 101 L HN 0.324 nan 8.230 nan 0.000 0.450 102 V N 1.405 121.512 119.914 0.321 0.000 2.644 102 V HA -0.093 4.026 4.120 -0.002 0.000 0.303 102 V C -1.040 175.197 176.094 0.238 0.000 1.058 102 V CA -0.758 61.712 62.300 0.284 0.000 1.228 102 V CB -0.828 31.033 31.823 0.063 0.000 0.861 102 V HN 0.249 nan 8.190 nan 0.000 0.484 114 W N 3.029 124.514 121.300 0.309 0.000 2.576 114 W HA 0.005 4.662 4.660 -0.004 0.000 0.275 114 W C 2.511 179.115 176.519 0.141 0.000 1.241 114 W CA 0.772 58.266 57.345 0.247 0.000 1.328 114 W CB 0.239 29.863 29.460 0.274 0.000 1.092 114 W HN 0.663 nan 8.180 nan 0.000 0.586 115 Q N 1.152 120.936 119.800 -0.027 0.000 2.047 115 Q HA -0.357 3.982 4.340 -0.002 0.000 0.211 115 Q C 2.062 177.921 176.000 -0.236 0.000 1.005 115 Q CA 2.738 58.041 55.803 -0.834 0.000 0.866 115 Q CB -0.532 27.345 28.738 -1.434 0.000 0.938 115 Q HN 0.368 nan 8.270 nan 0.000 0.414 116 Q N -0.509 119.122 119.800 -0.282 0.000 2.014 116 Q HA -0.216 4.123 4.340 -0.002 0.000 0.207 116 Q C 2.032 178.156 176.000 0.206 0.000 0.993 116 Q CA 1.769 57.601 55.803 0.048 0.000 0.850 116 Q CB -0.487 28.207 28.738 -0.074 0.000 0.916 116 Q HN 0.518 nan 8.270 nan 0.000 0.417 117 F N 0.769 120.770 119.950 0.086 0.000 2.085 117 F HA -0.388 4.137 4.527 -0.003 0.000 0.299 117 F C 2.209 178.150 175.800 0.234 0.000 1.096 117 F CA 2.177 60.279 58.000 0.170 0.000 1.227 117 F CB -0.690 38.449 39.000 0.231 0.000 0.983 117 F HN 0.149 nan 8.300 nan 0.000 0.482 118 Y N -0.131 120.318 120.300 0.248 0.000 2.049 118 Y HA -0.314 4.235 4.550 -0.002 0.000 0.277 118 Y C 2.316 178.196 175.900 -0.034 0.000 1.143 118 Y CA 2.319 60.469 58.100 0.083 0.000 1.115 118 Y CB -1.168 37.400 38.460 0.181 0.000 0.975 118 Y HN 0.116 nan 8.280 nan 0.000 0.487 119 F N 0.043 120.134 119.950 0.234 0.000 2.147 119 F HA -0.335 4.190 4.527 -0.003 0.000 0.301 119 F C 2.262 178.023 175.800 -0.065 0.000 1.084 119 F CA 1.479 59.544 58.000 0.108 0.000 1.268 119 F CB -0.356 38.762 39.000 0.197 0.000 1.009 119 F HN 0.144 nan 8.300 nan 0.000 0.486 120 L N -1.652 119.634 121.223 0.104 0.000 2.072 120 L HA -0.181 4.158 4.340 -0.002 0.000 0.205 120 L C 2.505 179.323 176.870 -0.085 0.000 1.079 120 L CA 0.962 55.810 54.840 0.015 0.000 0.752 120 L CB -0.706 41.357 42.059 0.007 0.000 0.906 120 L HN -0.035 nan 8.230 nan 0.000 0.436 121 S N -0.503 115.028 115.700 -0.281 0.000 2.419 121 S HA -0.135 4.334 4.470 -0.002 0.000 0.233 121 S C 1.952 176.403 174.600 -0.248 0.000 1.016 121 S CA 1.040 59.035 58.200 -0.342 0.000 0.974 121 S CB -0.015 62.830 63.200 -0.593 0.000 0.786 121 S HN 0.246 nan 8.310 nan 0.000 0.492 122 K N 1.230 121.460 120.400 -0.284 0.000 1.984 122 K HA 0.076 4.395 4.320 -0.002 0.000 0.209 122 K C 2.270 178.829 176.600 -0.069 0.000 1.046 122 K CA 1.233 57.401 56.287 -0.199 0.000 0.934 122 K CB -0.456 31.937 32.500 -0.178 0.000 0.717 122 K HN 0.100 nan 8.250 nan 0.000 0.438 123 R N 0.915 121.391 120.500 -0.041 0.000 2.057 123 R HA 0.010 4.348 4.340 -0.002 0.000 0.229 123 R C 0.375 176.700 176.300 0.042 0.000 1.136 123 R CA 0.505 56.578 56.100 -0.045 0.000 0.952 123 R CB -0.723 29.440 30.300 -0.228 0.000 0.848 123 R HN 0.298 nan 8.270 nan 0.000 0.430 124 R N 2.229 122.801 120.500 0.118 0.000 3.972 124 R HA -0.238 4.101 4.340 -0.002 0.000 0.133 124 R C -0.804 175.609 176.300 0.189 0.000 0.492 124 R CA 1.190 57.417 56.100 0.213 0.000 0.819 124 R CB -0.200 30.209 30.300 0.182 0.000 1.090 124 R HN 0.430 nan 8.270 nan 0.000 0.252 125 R N 2.653 123.198 120.500 0.075 0.000 3.197 125 R HA 0.034 4.373 4.340 -0.002 0.000 0.261 125 R C -1.741 174.081 176.300 -0.797 0.000 1.015 125 R CA -0.807 55.154 56.100 -0.232 0.000 0.949 125 R CB 0.123 30.355 30.300 -0.112 0.000 1.256 125 R HN 0.578 nan 8.270 nan 0.000 0.514 126 N N 2.511 120.448 118.700 -1.273 0.000 2.411 126 N HA 0.022 4.761 4.740 -0.002 0.000 0.261 126 N C 0.313 175.455 175.510 -0.613 0.000 1.248 126 N CA 0.010 52.318 53.050 -1.237 0.000 0.885 126 N CB 0.561 38.611 38.487 -0.729 0.000 1.062 126 N HN 0.673 nan 8.380 nan 0.000 0.471 127 L N 2.890 123.809 121.223 -0.507 0.000 2.607 127 L HA 0.229 4.568 4.340 -0.002 0.000 0.228 127 L C 0.445 177.150 176.870 -0.275 0.000 1.123 127 L CA -0.047 54.611 54.840 -0.303 0.000 0.890 127 L CB -0.068 41.852 42.059 -0.232 0.000 1.103 127 L HN 0.392 nan 8.230 nan 0.000 0.468 128 L N 1.164 122.198 121.223 -0.316 0.000 2.290 128 L HA 0.275 4.614 4.340 -0.002 0.000 0.284 128 L C 0.380 177.048 176.870 -0.337 0.000 1.078 128 L CA -0.229 54.390 54.840 -0.369 0.000 0.815 128 L CB 0.937 42.754 42.059 -0.404 0.000 1.162 128 L HN 0.148 nan 8.230 nan 0.000 0.435 129 R N 3.887 124.163 120.500 -0.374 0.000 2.347 129 R HA 0.054 4.393 4.340 -0.002 0.000 0.304 129 R C 0.375 176.508 176.300 -0.278 0.000 1.072 129 R CA -0.034 55.894 56.100 -0.287 0.000 0.980 129 R CB 0.224 30.368 30.300 -0.260 0.000 0.986 129 R HN 0.753 nan 8.270 nan 0.000 0.448 130 N N 3.575 122.206 118.700 -0.116 0.000 2.525 130 N HA -0.097 4.642 4.740 -0.002 0.000 0.283 130 N C -2.153 173.486 175.510 0.214 0.000 1.259 130 N CA -0.486 52.581 53.050 0.028 0.000 0.689 130 N CB 0.203 38.725 38.487 0.057 0.000 0.899 130 N HN 0.346 nan 8.380 nan 0.000 0.541 131 P HA 0.196 nan 4.420 nan 0.000 0.240 131 P C 0.445 178.007 177.300 0.436 0.000 1.190 131 P CA 0.561 63.834 63.100 0.288 0.000 0.781 131 P CB 0.329 32.104 31.700 0.124 0.000 0.931 132 C N -3.392 116.072 119.300 0.273 0.000 3.882 132 C HA 0.630 5.089 4.460 -0.002 0.000 0.340 132 C C 1.566 176.190 174.990 -0.610 0.000 1.563 132 C CA 0.155 59.136 59.018 -0.062 0.000 1.870 132 C CB -0.260 27.399 27.740 -0.134 0.000 2.795 132 C HN 0.361 nan 8.230 nan 0.000 0.692 133 G N 1.353 109.990 108.800 -0.272 0.000 2.148 133 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.203 133 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.203 133 G C 0.600 175.396 174.900 -0.173 0.000 0.993 133 G CA 0.401 45.276 45.100 -0.374 0.000 0.661 133 G HN 0.358 nan 8.290 nan 0.000 0.518 134 E N 0.348 120.485 120.200 -0.105 0.000 2.160 134 E HA -0.058 4.291 4.350 -0.002 0.000 0.195 134 E C 0.494 177.071 176.600 -0.039 0.000 0.991 134 E CA 1.370 57.721 56.400 -0.083 0.000 0.810 134 E CB 0.072 29.733 29.700 -0.065 0.000 0.742 134 E HN 0.776 nan 8.360 nan 0.000 0.466 135 E N 0.963 121.170 120.200 0.010 0.000 2.182 135 E HA 0.112 4.461 4.350 -0.002 0.000 0.258 135 E C 0.147 176.797 176.600 0.083 0.000 0.879 135 E CA -0.409 56.008 56.400 0.028 0.000 0.754 135 E CB 1.393 31.110 29.700 0.029 0.000 1.162 135 E HN -0.160 nan 8.360 nan 0.000 0.419 136 D N 2.156 122.591 120.400 0.058 0.000 2.799 136 D HA -0.255 4.384 4.640 -0.002 0.000 0.309 136 D C 0.675 177.113 176.300 0.230 0.000 1.223 136 D CA 1.617 55.674 54.000 0.094 0.000 1.133 136 D CB 0.035 40.876 40.800 0.069 0.000 1.548 136 D HN 0.391 nan 8.370 nan 0.000 0.547 137 L N 0.609 121.955 121.223 0.205 0.000 3.096 137 L HA 0.199 4.538 4.340 -0.002 0.000 0.247 137 L C 0.027 177.051 176.870 0.257 0.000 1.321 137 L CA -0.585 54.408 54.840 0.254 0.000 1.044 137 L CB 0.441 42.590 42.059 0.149 0.000 1.434 137 L HN -0.098 nan 8.230 nan 0.000 0.533 138 E N 1.567 121.897 120.200 0.217 0.000 2.729 138 E HA 0.064 4.413 4.350 -0.002 0.000 0.246 138 E C 1.349 178.004 176.600 0.092 0.000 0.984 138 E CA 0.947 57.420 56.400 0.122 0.000 0.951 138 E CB 0.396 30.142 29.700 0.076 0.000 0.914 138 E HN 0.513 nan 8.360 nan 0.000 0.509 139 G N 3.123 111.938 108.800 0.025 0.000 2.212 139 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.267 139 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.267 139 G C 0.064 174.849 174.900 -0.192 0.000 1.002 139 G CA 0.585 45.635 45.100 -0.082 0.000 0.729 139 G HN 0.498 nan 8.290 nan 0.000 0.517 140 W N 0.340 121.587 121.300 -0.088 0.000 2.089 140 W HA 0.601 5.261 4.660 -0.000 0.000 0.362 140 W C 0.970 177.440 176.519 -0.082 0.000 1.362 140 W CA 0.519 57.788 57.345 -0.125 0.000 1.460 140 W CB 1.172 30.501 29.460 -0.218 0.000 1.204 140 W HN 0.774 nan 8.180 nan 0.000 0.657 141 S N -1.223 114.615 115.700 0.229 0.000 2.643 141 S HA 0.214 4.683 4.470 -0.002 0.000 0.266 141 S C -0.645 174.017 174.600 0.104 0.000 1.130 141 S CA -0.413 57.856 58.200 0.115 0.000 0.817 141 S CB 1.505 64.734 63.200 0.047 0.000 1.107 141 S HN 0.664 nan 8.310 nan 0.000 0.471 142 D N -0.820 119.616 120.400 0.059 0.000 3.028 142 D HA -0.147 4.492 4.640 -0.002 0.000 0.211 142 D C 0.326 176.657 176.300 0.051 0.000 1.136 142 D CA 1.216 55.243 54.000 0.045 0.000 0.987 142 D CB -2.162 38.662 40.800 0.039 0.000 1.128 142 D HN 0.929 nan 8.370 nan 0.000 0.406 143 V N 1.252 121.206 119.914 0.065 0.000 3.102 143 V HA -0.191 3.928 4.120 -0.002 0.000 0.285 143 V C 0.890 176.944 176.094 -0.067 0.000 1.168 143 V CA 1.486 63.799 62.300 0.023 0.000 1.284 143 V CB -0.798 31.000 31.823 -0.042 0.000 0.783 143 V HN 0.262 nan 8.190 nan 0.000 0.425 144 E N 5.048 125.225 120.200 -0.038 0.000 2.176 144 E HA 0.495 4.843 4.350 -0.002 0.000 0.267 144 E C -0.599 175.905 176.600 -0.160 0.000 0.893 144 E CA -0.780 55.568 56.400 -0.087 0.000 0.761 144 E CB 1.129 30.816 29.700 -0.021 0.000 1.133 144 E HN 0.546 nan 8.360 nan 0.000 0.409 145 H N 2.916 121.977 119.070 -0.016 0.000 2.821 145 H HA 0.299 4.854 4.556 -0.002 0.000 0.262 145 H C 0.150 175.387 175.328 -0.151 0.000 1.402 145 H CA -0.497 55.490 56.048 -0.101 0.000 1.293 145 H CB 0.550 30.305 29.762 -0.012 0.000 1.533 145 H HN 0.752 nan 8.280 nan 0.000 0.528 146 G N 0.964 109.684 108.800 -0.133 0.000 2.403 146 G HA2 0.380 4.339 3.960 -0.002 0.000 0.259 146 G HA3 0.380 4.339 3.960 -0.002 0.000 0.259 146 G C 0.804 175.462 174.900 -0.404 0.000 1.244 146 G CA 0.386 45.375 45.100 -0.186 0.000 0.849 146 G HN 0.779 nan 8.290 nan 0.000 0.532 147 G N 2.664 111.182 108.800 -0.470 0.000 2.591 147 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.298 147 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.298 147 G C 0.783 175.297 174.900 -0.643 0.000 1.195 147 G CA 0.558 45.044 45.100 -1.024 0.000 0.989 147 G HN 0.623 nan 8.290 nan 0.000 0.551 148 D N 3.142 123.035 120.400 -0.845 0.000 2.352 148 D HA 0.407 5.046 4.640 -0.002 0.000 0.232 148 D C 1.583 177.838 176.300 -0.076 0.000 1.055 148 D CA 2.191 55.938 54.000 -0.421 0.000 0.891 148 D CB -0.312 39.999 40.800 -0.814 0.000 0.897 148 D HN 1.643 nan 8.370 nan 0.000 0.529 149 G N 0.067 108.790 108.800 -0.128 0.000 2.681 149 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.220 149 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.220 149 G C -0.461 174.599 174.900 0.266 0.000 1.353 149 G CA -0.579 44.582 45.100 0.101 0.000 0.872 149 G HN 0.219 nan 8.290 nan 0.000 0.557 150 W N 0.397 121.978 121.300 0.468 0.000 2.049 150 W HA 0.617 5.276 4.660 -0.001 0.000 0.356 150 W C 0.828 177.446 176.519 0.164 0.000 1.323 150 W CA 0.579 58.108 57.345 0.307 0.000 1.336 150 W CB 0.796 30.392 29.460 0.226 0.000 1.176 150 W HN 0.691 nan 8.180 nan 0.000 0.623 151 K N 0.174 120.728 120.400 0.257 0.000 2.569 151 K HA 0.359 4.678 4.320 -0.002 0.000 0.259 151 K C -1.948 174.511 176.600 -0.235 0.000 0.932 151 K CA -0.659 55.499 56.287 -0.216 0.000 0.833 151 K CB 1.319 33.222 32.500 -0.996 0.000 1.340 151 K HN 0.221 nan 8.250 nan 0.000 0.429 152 V N 4.339 124.083 119.914 -0.284 0.000 2.389 152 V HA 0.249 4.368 4.120 -0.002 0.000 0.264 152 V C -0.018 175.777 176.094 -0.498 0.000 1.049 152 V CA -0.210 61.828 62.300 -0.437 0.000 0.932 152 V CB 0.603 32.197 31.823 -0.381 0.000 1.011 152 V HN 0.781 nan 8.190 nan 0.000 0.475 153 E N 3.552 123.311 120.200 -0.734 0.000 2.469 153 E HA 0.612 4.961 4.350 -0.002 0.000 0.246 153 E C -0.860 175.432 176.600 -0.513 0.000 0.969 153 E CA -1.012 55.031 56.400 -0.595 0.000 0.881 153 E CB 1.687 31.057 29.700 -0.551 0.000 1.320 153 E HN 0.579 nan 8.360 nan 0.000 0.421 154 E N 0.932 121.038 120.200 -0.156 0.000 2.187 154 E HA 0.290 4.638 4.350 -0.002 0.000 0.268 154 E C -0.454 176.305 176.600 0.265 0.000 0.896 154 E CA -0.511 55.902 56.400 0.022 0.000 0.766 154 E CB 1.755 31.452 29.700 -0.006 0.000 1.142 154 E HN 0.295 nan 8.360 nan 0.000 0.408 155 L N 4.533 125.918 121.223 0.270 0.000 2.514 155 L HA 0.072 4.411 4.340 -0.002 0.000 0.280 155 L C -1.723 175.222 176.870 0.125 0.000 1.223 155 L CA -1.006 53.958 54.840 0.206 0.000 0.864 155 L CB -0.236 41.878 42.059 0.091 0.000 1.118 155 L HN 0.230 nan 8.230 nan 0.000 0.494 156 P HA 0.147 nan 4.420 nan 0.000 0.278 156 P C -0.160 177.246 177.300 0.176 0.000 1.266 156 P CA -0.465 62.723 63.100 0.147 0.000 0.807 156 P CB 0.568 32.336 31.700 0.112 0.000 1.094 157 G N 0.502 109.389 108.800 0.144 0.000 2.368 157 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.233 157 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.233 157 G C 0.102 175.086 174.900 0.140 0.000 1.267 157 G CA -0.106 45.089 45.100 0.159 0.000 0.873 157 G HN 0.480 nan 8.290 nan 0.000 0.539 158 D N 0.977 121.470 120.400 0.155 0.000 2.426 158 D HA -0.060 4.579 4.640 -0.002 0.000 0.271 158 D C 1.012 177.368 176.300 0.093 0.000 1.376 158 D CA 0.710 54.772 54.000 0.104 0.000 1.149 158 D CB -0.821 40.031 40.800 0.085 0.000 1.118 158 D HN 0.630 nan 8.370 nan 0.000 0.529 159 N N 1.951 120.701 118.700 0.082 0.000 2.522 159 N HA -0.171 4.568 4.740 -0.002 0.000 0.281 159 N C -0.675 174.866 175.510 0.051 0.000 1.267 159 N CA 0.725 53.819 53.050 0.072 0.000 0.675 159 N CB -0.637 37.905 38.487 0.091 0.000 0.890 159 N HN 0.566 nan 8.380 nan 0.000 0.542 160 G N 0.534 109.354 108.800 0.035 0.000 2.169 160 G HA2 0.356 4.315 3.960 -0.002 0.000 0.286 160 G HA3 0.356 4.315 3.960 -0.002 0.000 0.286 160 G C -0.172 174.743 174.900 0.025 0.000 1.742 160 G CA -0.441 44.650 45.100 -0.014 0.000 0.904 160 G HN 0.939 nan 8.290 nan 0.000 0.735 161 V N -0.087 119.839 119.914 0.020 0.000 3.287 161 V HA 0.615 4.733 4.120 -0.002 0.000 0.306 161 V C 0.856 177.109 176.094 0.263 0.000 1.103 161 V CA -0.257 62.108 62.300 0.109 0.000 1.159 161 V CB 1.310 33.183 31.823 0.083 0.000 1.036 161 V HN 0.972 nan 8.190 nan 0.000 0.487 162 E N 0.616 120.933 120.200 0.195 0.000 2.345 162 E HA 0.389 4.738 4.350 -0.002 0.000 0.259 162 E C -0.620 176.077 176.600 0.161 0.000 1.117 162 E CA -0.703 55.806 56.400 0.181 0.000 0.913 162 E CB 0.847 30.604 29.700 0.095 0.000 1.057 162 E HN 0.574 nan 8.360 nan 0.000 0.432 163 F N 0.875 120.723 119.950 -0.170 0.000 2.444 163 F HA 0.161 4.687 4.527 -0.002 0.000 0.331 163 F C 1.001 176.660 175.800 -0.235 0.000 1.167 163 F CA 0.495 58.268 58.000 -0.380 0.000 1.262 163 F CB 1.079 39.757 39.000 -0.537 0.000 1.196 163 F HN 0.507 nan 8.300 nan 0.000 0.583 164 T N 0.502 114.689 114.554 -0.611 0.000 3.409 164 T HA 0.025 4.374 4.350 -0.002 0.000 0.188 164 T C 0.515 175.032 174.700 -0.306 0.000 0.929 164 T CA -0.214 61.683 62.100 -0.338 0.000 1.184 164 T CB -0.154 68.549 68.868 -0.275 0.000 1.570 164 T HN 0.445 nan 8.240 nan 0.000 0.367 165 Q N 2.069 121.617 119.800 -0.421 0.000 2.336 165 Q HA 0.263 4.602 4.340 -0.002 0.000 0.231 165 Q C -0.958 174.990 176.000 -0.087 0.000 0.900 165 Q CA 0.302 55.999 55.803 -0.177 0.000 0.966 165 Q CB -0.313 28.405 28.738 -0.032 0.000 1.219 165 Q HN 0.418 nan 8.270 nan 0.000 0.412 166 D N -0.456 119.941 120.400 -0.005 0.000 2.820 166 D HA -0.028 4.611 4.640 -0.002 0.000 0.244 166 D C -1.558 174.803 176.300 0.102 0.000 1.106 166 D CA -0.482 53.559 54.000 0.069 0.000 0.741 166 D CB 0.897 41.733 40.800 0.061 0.000 2.042 166 D HN 0.099 nan 8.370 nan 0.000 0.459 167 D N 1.672 122.080 120.400 0.014 0.000 2.819 167 D HA 0.105 4.744 4.640 -0.002 0.000 0.326 167 D C 0.053 176.321 176.300 -0.052 0.000 1.408 167 D CA -0.308 53.683 54.000 -0.015 0.000 0.811 167 D CB 0.376 41.175 40.800 -0.002 0.000 1.148 167 D HN 0.185 nan 8.370 nan 0.000 0.457 168 S N -0.457 115.198 115.700 -0.075 0.000 2.575 168 S HA 0.121 4.590 4.470 -0.002 0.000 0.215 168 S C 1.013 175.525 174.600 -0.146 0.000 0.966 168 S CA -0.391 57.758 58.200 -0.085 0.000 0.911 168 S CB -0.007 63.159 63.200 -0.057 0.000 0.780 168 S HN 0.290 nan 8.310 nan 0.000 0.514 169 V N 1.105 120.878 119.914 -0.235 0.000 2.353 169 V HA 0.459 4.577 4.120 -0.002 0.000 0.264 169 V C 0.655 176.577 176.094 -0.287 0.000 1.049 169 V CA -0.752 61.321 62.300 -0.379 0.000 0.896 169 V CB 0.596 31.911 31.823 -0.847 0.000 1.025 169 V HN 0.142 nan 8.190 nan 0.000 0.475 170 K N 2.886 123.164 120.400 -0.203 0.000 2.348 170 K HA 0.328 4.647 4.320 -0.002 0.000 0.194 170 K C 0.283 176.827 176.600 -0.093 0.000 1.052 170 K CA 0.365 56.577 56.287 -0.125 0.000 1.004 170 K CB 0.644 33.081 32.500 -0.105 0.000 0.873 170 K HN 0.632 nan 8.250 nan 0.000 0.523 171 K N 0.001 120.317 120.400 -0.141 0.000 2.466 171 K HA 0.457 4.776 4.320 -0.002 0.000 0.260 171 K C -1.383 175.144 176.600 -0.122 0.000 1.011 171 K CA -1.017 55.173 56.287 -0.161 0.000 0.871 171 K CB 2.400 34.734 32.500 -0.277 0.000 1.404 171 K HN -0.039 nan 8.250 nan 0.000 0.450 172 Y N -2.073 118.009 120.300 -0.363 0.000 2.638 172 Y HA 0.466 5.014 4.550 -0.002 0.000 0.334 172 Y C -1.810 173.882 175.900 -0.346 0.000 1.182 172 Y CA -1.567 56.341 58.100 -0.319 0.000 1.102 172 Y CB 0.275 38.775 38.460 0.066 0.000 1.343 172 Y HN 0.353 nan 8.280 nan 0.000 0.463 173 F N 1.999 122.011 119.950 0.104 0.000 2.384 173 F HA 0.824 5.350 4.527 -0.002 0.000 0.338 173 F C 0.523 176.546 175.800 0.372 0.000 1.103 173 F CA -0.388 57.647 58.000 0.059 0.000 1.157 173 F CB 1.561 40.463 39.000 -0.164 0.000 1.167 173 F HN 0.781 nan 8.300 nan 0.000 0.529 174 A N 1.612 124.719 122.820 0.479 0.000 2.365 174 A HA 0.731 5.050 4.320 -0.002 0.000 0.318 174 A C -0.444 177.460 177.584 0.533 0.000 1.091 174 A CA -0.608 51.722 52.037 0.489 0.000 0.763 174 A CB 1.056 20.236 19.000 0.301 0.000 1.248 174 A HN 0.786 nan 8.150 nan 0.000 0.442 175 S N 1.317 117.223 115.700 0.345 0.000 2.681 175 S HA 0.744 5.213 4.470 -0.002 0.000 0.299 175 S C 0.511 175.077 174.600 -0.056 0.000 1.113 175 S CA -0.040 58.171 58.200 0.018 0.000 1.013 175 S CB 1.575 64.615 63.200 -0.268 0.000 1.076 175 S HN 0.876 nan 8.310 nan 0.000 0.534 176 S N -0.672 114.817 115.700 -0.352 0.000 2.307 176 S HA 0.435 4.904 4.470 -0.002 0.000 0.252 176 S C 0.676 174.966 174.600 -0.517 0.000 1.204 176 S CA -0.265 57.556 58.200 -0.633 0.000 1.018 176 S CB -0.463 62.123 63.200 -1.024 0.000 1.077 176 S HN 0.782 nan 8.310 nan 0.000 0.454 177 F N -0.337 119.368 119.950 -0.408 0.000 2.727 177 F HA 0.588 5.114 4.527 -0.002 0.000 0.302 177 F C 0.630 176.053 175.800 -0.628 0.000 1.097 177 F CA -0.516 57.165 58.000 -0.530 0.000 1.330 177 F CB -0.256 38.332 39.000 -0.686 0.000 1.084 177 F HN 0.221 nan 8.300 nan 0.000 0.578 178 E N -0.928 118.899 120.200 -0.620 0.000 2.404 178 E HA 0.275 4.624 4.350 -0.002 0.000 0.264 178 E C -1.366 174.985 176.600 -0.415 0.000 0.946 178 E CA -1.228 54.918 56.400 -0.424 0.000 0.806 178 E CB 1.226 30.778 29.700 -0.247 0.000 1.334 178 E HN 0.161 nan 8.360 nan 0.000 0.429 179 W N 0.705 121.875 121.300 -0.217 0.000 2.257 179 W HA 0.091 4.750 4.660 -0.002 0.000 0.337 179 W C -0.394 175.921 176.519 -0.340 0.000 1.321 179 W CA -0.220 56.986 57.345 -0.231 0.000 1.267 179 W CB 0.398 29.769 29.460 -0.148 0.000 1.187 179 W HN 0.189 nan 8.180 nan 0.000 0.565 180 C N 4.090 123.324 119.300 -0.111 0.000 2.408 180 C HA 0.628 5.087 4.460 -0.002 0.000 0.321 180 C C -0.095 174.808 174.990 -0.145 0.000 1.245 180 C CA -1.078 57.607 59.018 -0.554 0.000 1.523 180 C CB 1.017 27.765 27.740 -1.653 0.000 2.178 180 C HN 0.613 nan 8.230 nan 0.000 0.488 181 R N 2.155 122.718 120.500 0.106 0.000 2.621 181 R HA 0.583 4.922 4.340 -0.002 0.000 0.284 181 R C -0.961 175.591 176.300 0.421 0.000 0.998 181 R CA -0.602 55.682 56.100 0.307 0.000 0.895 181 R CB 2.234 32.592 30.300 0.097 0.000 1.195 181 R HN 0.859 nan 8.270 nan 0.000 0.450 182 K N 0.846 121.439 120.400 0.322 0.000 2.395 182 K HA 0.920 5.239 4.320 -0.002 0.000 0.245 182 K C -1.342 175.476 176.600 0.362 0.000 1.017 182 K CA -1.029 55.346 56.287 0.148 0.000 0.852 182 K CB 2.354 34.591 32.500 -0.439 0.000 1.311 182 K HN 0.500 nan 8.250 nan 0.000 0.452 183 A N 0.576 123.690 122.820 0.491 0.000 2.606 183 A HA 0.544 4.863 4.320 -0.002 0.000 0.293 183 A C -1.796 175.946 177.584 0.263 0.000 1.082 183 A CA -0.677 51.624 52.037 0.440 0.000 0.685 183 A CB 2.228 21.360 19.000 0.219 0.000 1.284 183 A HN 0.695 nan 8.150 nan 0.000 0.408 184 Q N 0.153 120.000 119.800 0.078 0.000 2.309 184 Q HA 0.618 4.957 4.340 -0.002 0.000 0.273 184 Q C -1.898 174.058 176.000 -0.073 0.000 1.040 184 Q CA -0.531 55.177 55.803 -0.160 0.000 0.834 184 Q CB 2.624 31.051 28.738 -0.519 0.000 1.345 184 Q HN 0.686 nan 8.270 nan 0.000 0.414 185 V N 3.990 123.843 119.914 -0.101 0.000 2.581 185 V HA 0.536 4.655 4.120 -0.002 0.000 0.303 185 V C -0.554 175.516 176.094 -0.040 0.000 1.041 185 V CA -0.762 61.495 62.300 -0.072 0.000 0.907 185 V CB 1.726 33.472 31.823 -0.127 0.000 0.994 185 V HN 0.654 nan 8.190 nan 0.000 0.442 186 I N 2.950 123.539 120.570 0.032 0.000 2.389 186 I HA 0.325 4.494 4.170 -0.002 0.000 0.288 186 I C -0.072 176.150 176.117 0.175 0.000 0.999 186 I CA -0.488 60.831 61.300 0.031 0.000 1.129 186 I CB 1.601 39.563 38.000 -0.063 0.000 1.288 186 I HN 0.630 nan 8.210 nan 0.000 0.444 187 D N 6.948 127.449 120.400 0.168 0.000 2.359 187 D HA 0.142 4.781 4.640 -0.002 0.000 0.250 187 D C 1.241 177.503 176.300 -0.064 0.000 1.264 187 D CA -0.072 53.989 54.000 0.101 0.000 0.911 187 D CB 0.999 41.901 40.800 0.170 0.000 1.056 187 D HN 0.428 nan 8.370 nan 0.000 0.499 188 L N 2.943 124.046 121.223 -0.201 0.000 2.017 188 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 188 L C 2.495 179.369 176.870 0.007 0.000 1.073 188 L CA 1.121 55.873 54.840 -0.148 0.000 0.745 188 L CB -0.276 41.616 42.059 -0.278 0.000 0.894 188 L HN 0.447 nan 8.230 nan 0.000 0.432 189 Q N -0.281 119.465 119.800 -0.091 0.000 2.084 189 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 189 Q C 2.377 178.384 176.000 0.010 0.000 0.978 189 Q CA 1.590 57.382 55.803 -0.019 0.000 0.844 189 Q CB -0.233 28.467 28.738 -0.063 0.000 0.898 189 Q HN 0.552 nan 8.270 nan 0.000 0.426 190 A N 0.831 123.646 122.820 -0.007 0.000 2.070 190 A HA -0.161 4.158 4.320 -0.002 0.000 0.220 190 A C 1.621 179.218 177.584 0.022 0.000 1.159 190 A CA 1.105 53.149 52.037 0.013 0.000 0.656 190 A CB -0.129 18.885 19.000 0.023 0.000 0.800 190 A HN 0.191 nan 8.150 nan 0.000 0.453 191 E N -1.164 119.070 120.200 0.056 0.000 2.435 191 E HA 0.163 4.512 4.350 -0.002 0.000 0.195 191 E C 1.004 177.615 176.600 0.019 0.000 1.029 191 E CA 0.729 57.181 56.400 0.087 0.000 0.865 191 E CB -0.107 29.710 29.700 0.196 0.000 0.833 191 E HN 0.811 nan 8.360 nan 0.000 0.510 192 G N 1.074 109.876 108.800 0.003 0.000 2.288 192 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.205 192 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.205 192 G C -0.718 174.039 174.900 -0.238 0.000 1.071 192 G CA -0.495 44.545 45.100 -0.100 0.000 0.788 192 G HN 0.145 nan 8.290 nan 0.000 0.491 193 Y N -0.246 120.025 120.300 -0.047 0.000 2.426 193 Y HA 0.530 5.079 4.550 -0.000 0.000 0.325 193 Y C 0.634 176.401 175.900 -0.222 0.000 0.989 193 Y CA -1.427 56.538 58.100 -0.225 0.000 1.284 193 Y CB 0.507 38.809 38.460 -0.262 0.000 1.104 193 Y HN 0.471 nan 8.280 nan 0.000 0.481 194 W N 1.946 123.237 121.300 -0.016 0.000 2.215 194 W HA 0.484 5.150 4.660 0.011 0.000 0.342 194 W C 0.675 177.178 176.519 -0.027 0.000 1.237 194 W CA -0.793 56.523 57.345 -0.049 0.000 1.283 194 W CB 0.660 30.064 29.460 -0.093 0.000 1.131 194 W HN 0.557 nan 8.180 nan 0.000 0.606 195 E N 0.893 121.185 120.200 0.152 0.000 2.085 195 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 195 E C 1.549 178.198 176.600 0.081 0.000 0.994 195 E CA 2.087 58.522 56.400 0.058 0.000 0.801 195 E CB -0.147 29.592 29.700 0.065 0.000 0.743 195 E HN 0.667 nan 8.360 nan 0.000 0.453 196 E N 0.578 120.948 120.200 0.283 0.000 2.333 196 E HA -0.148 4.201 4.350 -0.002 0.000 0.198 196 E C 1.842 178.545 176.600 0.171 0.000 1.007 196 E CA 0.545 57.102 56.400 0.262 0.000 0.845 196 E CB 0.025 29.920 29.700 0.325 0.000 0.766 196 E HN 0.204 nan 8.360 nan 0.000 0.507 197 L N -0.977 120.187 121.223 -0.098 0.000 2.316 197 L HA 0.135 4.474 4.340 -0.002 0.000 0.207 197 L C 1.616 178.358 176.870 -0.214 0.000 1.070 197 L CA 0.884 55.559 54.840 -0.275 0.000 0.820 197 L CB 0.055 41.519 42.059 -0.991 0.000 0.992 197 L HN 0.049 nan 8.230 nan 0.000 0.466 198 L N 0.139 121.228 121.223 -0.223 0.000 2.017 198 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 198 L C 1.939 178.815 176.870 0.010 0.000 1.073 198 L CA 1.392 56.183 54.840 -0.081 0.000 0.745 198 L CB -0.730 41.271 42.059 -0.096 0.000 0.894 198 L HN 0.312 nan 8.230 nan 0.000 0.432 199 D N -1.563 118.835 120.400 -0.004 0.000 2.213 199 D HA -0.094 4.545 4.640 -0.002 0.000 0.205 199 D C 2.140 178.439 176.300 -0.002 0.000 0.961 199 D CA 1.025 55.035 54.000 0.016 0.000 0.853 199 D CB -0.019 40.796 40.800 0.026 0.000 0.967 199 D HN 0.130 nan 8.370 nan 0.000 0.496 200 T N -0.470 114.086 114.554 0.003 0.000 2.901 200 T HA -0.008 4.341 4.350 -0.002 0.000 0.252 200 T C 1.874 176.560 174.700 -0.025 0.000 1.035 200 T CA 1.163 63.267 62.100 0.006 0.000 1.142 200 T CB 0.033 68.931 68.868 0.050 0.000 0.869 200 T HN 0.067 nan 8.240 nan 0.000 0.442 201 T N 1.576 116.109 114.554 -0.036 0.000 2.939 201 T HA 0.031 4.380 4.350 -0.002 0.000 0.254 201 T C 0.257 174.893 174.700 -0.108 0.000 1.041 201 T CA 0.208 62.279 62.100 -0.048 0.000 1.142 201 T CB -0.045 68.803 68.868 -0.034 0.000 0.874 201 T HN 0.440 nan 8.240 nan 0.000 0.452 202 Q N 0.794 120.515 119.800 -0.132 0.000 2.453 202 Q HA -0.121 4.218 4.340 -0.002 0.000 0.330 202 Q C -2.554 173.348 176.000 -0.165 0.000 1.417 202 Q CA 0.067 55.693 55.803 -0.294 0.000 0.902 202 Q CB -1.826 26.475 28.738 -0.730 0.000 1.154 202 Q HN 0.411 nan 8.270 nan 0.000 0.395 203 P HA 0.209 nan 4.420 nan 0.000 0.272 203 P C -0.380 177.007 177.300 0.146 0.000 1.230 203 P CA 0.045 63.172 63.100 0.045 0.000 0.788 203 P CB 0.644 32.363 31.700 0.032 0.000 0.949 204 A N 3.127 126.017 122.820 0.116 0.000 2.396 204 A HA 0.340 4.659 4.320 -0.002 0.000 0.279 204 A C 0.499 178.180 177.584 0.162 0.000 1.165 204 A CA -0.452 51.684 52.037 0.164 0.000 0.824 204 A CB -0.938 18.115 19.000 0.088 0.000 1.100 204 A HN 0.430 nan 8.150 nan 0.000 0.516 205 I N 2.854 123.552 120.570 0.213 0.000 2.395 205 I HA 0.310 4.479 4.170 -0.002 0.000 0.289 205 I C -0.336 175.920 176.117 0.233 0.000 1.023 205 I CA -0.289 61.084 61.300 0.122 0.000 1.350 205 I CB 1.442 39.399 38.000 -0.072 0.000 1.409 205 I HN 0.279 nan 8.210 nan 0.000 0.507 206 V N 7.003 127.044 119.914 0.211 0.000 2.487 206 V HA 0.441 4.560 4.120 -0.002 0.000 0.298 206 V C -0.242 176.013 176.094 0.267 0.000 1.028 206 V CA -0.642 61.781 62.300 0.206 0.000 0.860 206 V CB 2.070 33.978 31.823 0.142 0.000 0.991 206 V HN 0.422 nan 8.190 nan 0.000 0.427 207 V N 4.815 124.852 119.914 0.205 0.000 2.540 207 V HA 0.645 4.763 4.120 -0.002 0.000 0.302 207 V C -0.399 175.796 176.094 0.168 0.000 1.035 207 V CA -0.920 61.511 62.300 0.218 0.000 0.873 207 V CB 1.805 33.707 31.823 0.132 0.000 0.992 207 V HN 0.902 nan 8.190 nan 0.000 0.428 208 K N 2.552 123.124 120.400 0.287 0.000 2.469 208 K HA 0.784 5.103 4.320 -0.002 0.000 0.254 208 K C -1.622 175.178 176.600 0.333 0.000 0.939 208 K CA -0.767 55.650 56.287 0.216 0.000 0.812 208 K CB 2.558 35.189 32.500 0.219 0.000 1.301 208 K HN 0.723 nan 8.250 nan 0.000 0.433 209 D N 0.924 121.469 120.400 0.240 0.000 2.886 209 D HA 0.362 5.001 4.640 -0.002 0.000 0.216 209 D C -1.741 174.744 176.300 0.307 0.000 1.256 209 D CA -0.467 53.797 54.000 0.440 0.000 0.844 209 D CB 0.857 42.058 40.800 0.668 0.000 1.669 209 D HN 0.286 nan 8.370 nan 0.000 0.513 210 W N 3.504 125.118 121.300 0.523 0.000 2.496 210 W HA 0.611 5.269 4.660 -0.002 0.000 0.327 210 W C -0.402 176.617 176.519 0.833 0.000 1.086 210 W CA -0.584 57.124 57.345 0.605 0.000 1.222 210 W CB 0.970 30.749 29.460 0.532 0.000 1.304 210 W HN 0.290 nan 8.180 nan 0.000 0.547 211 Y N 0.208 120.957 120.300 0.748 0.000 2.581 211 Y HA 0.798 5.347 4.550 -0.002 0.000 0.337 211 Y C -0.491 175.466 175.900 0.097 0.000 1.108 211 Y CA -1.275 57.121 58.100 0.494 0.000 1.033 211 Y CB 1.587 40.074 38.460 0.045 0.000 1.318 211 Y HN 0.444 nan 8.280 nan 0.000 0.459 212 S N 1.233 116.653 115.700 -0.467 0.000 2.643 212 S HA 0.875 5.344 4.470 -0.002 0.000 0.270 212 S C -0.569 173.766 174.600 -0.441 0.000 1.166 212 S CA -0.428 57.304 58.200 -0.780 0.000 0.815 212 S CB 1.203 63.453 63.200 -1.583 0.000 1.139 212 S HN 1.535 nan 8.310 nan 0.000 0.472 213 G N -0.159 108.415 108.800 -0.376 0.000 2.537 213 G HA2 0.637 4.596 3.960 -0.002 0.000 0.297 213 G HA3 0.637 4.596 3.960 -0.002 0.000 0.297 213 G C -0.739 174.051 174.900 -0.185 0.000 1.310 213 G CA -0.981 44.004 45.100 -0.191 0.000 1.027 213 G HN 0.822 nan 8.290 nan 0.000 0.505 214 R N -1.791 118.666 120.500 -0.072 0.000 2.536 214 R HA 0.412 4.751 4.340 -0.002 0.000 0.279 214 R C 1.578 177.865 176.300 -0.022 0.000 1.001 214 R CA -0.057 56.029 56.100 -0.023 0.000 1.027 214 R CB 1.068 31.407 30.300 0.065 0.000 1.096 214 R HN 0.544 nan 8.270 nan 0.000 0.502 215 T N -0.460 114.094 114.554 -0.000 0.000 2.896 215 T HA -0.129 4.220 4.350 -0.002 0.000 0.263 215 T C 1.002 175.719 174.700 0.028 0.000 1.050 215 T CA 1.215 63.316 62.100 0.001 0.000 1.140 215 T CB -0.110 68.765 68.868 0.012 0.000 0.877 215 T HN 0.727 nan 8.240 nan 0.000 0.457 216 D N 1.773 122.216 120.400 0.073 0.000 2.347 216 D HA 0.243 4.882 4.640 -0.002 0.000 0.215 216 D C 0.591 176.925 176.300 0.057 0.000 0.976 216 D CA 0.169 54.236 54.000 0.112 0.000 0.884 216 D CB 0.145 41.069 40.800 0.208 0.000 0.915 216 D HN 0.486 nan 8.370 nan 0.000 0.526 217 A N 0.234 123.048 122.820 -0.010 0.000 2.513 217 A HA 0.557 4.876 4.320 -0.002 0.000 0.296 217 A C 0.097 177.593 177.584 -0.146 0.000 1.052 217 A CA -0.366 51.563 52.037 -0.179 0.000 0.714 217 A CB 1.387 20.135 19.000 -0.420 0.000 1.279 217 A HN 0.093 nan 8.150 nan 0.000 0.397 218 G N 1.392 110.084 108.800 -0.179 0.000 2.254 218 G HA2 0.457 4.416 3.960 -0.002 0.000 0.253 218 G HA3 0.457 4.416 3.960 -0.002 0.000 0.253 218 G C 0.098 174.924 174.900 -0.122 0.000 1.246 218 G CA 0.706 45.731 45.100 -0.124 0.000 0.946 218 G HN 0.796 nan 8.290 nan 0.000 0.474 219 S N 0.382 116.044 115.700 -0.064 0.000 2.677 219 S HA 0.798 5.267 4.470 -0.002 0.000 0.304 219 S C -0.682 173.921 174.600 0.005 0.000 1.108 219 S CA -0.482 57.693 58.200 -0.041 0.000 0.944 219 S CB 1.588 64.793 63.200 0.008 0.000 1.127 219 S HN 0.470 nan 8.310 nan 0.000 0.511 220 L N 1.441 122.668 121.223 0.008 0.000 2.472 220 L HA 0.534 4.873 4.340 -0.002 0.000 0.260 220 L C -1.406 175.589 176.870 0.209 0.000 0.963 220 L CA -0.433 54.455 54.840 0.081 0.000 0.829 220 L CB 1.707 43.741 42.059 -0.042 0.000 1.348 220 L HN 0.727 nan 8.230 nan 0.000 0.408 221 Y N 2.350 122.748 120.300 0.163 0.000 2.485 221 Y HA 0.734 5.283 4.550 -0.002 0.000 0.345 221 Y C -0.803 175.182 175.900 0.143 0.000 0.998 221 Y CA -0.391 57.788 58.100 0.131 0.000 1.059 221 Y CB 1.767 40.154 38.460 -0.122 0.000 1.234 221 Y HN 0.652 nan 8.280 nan 0.000 0.461 222 E N 6.083 125.942 120.200 -0.568 0.000 2.343 222 E HA 0.450 4.799 4.350 -0.002 0.000 0.278 222 E C -2.610 173.627 176.600 -0.605 0.000 0.910 222 E CA -0.734 55.419 56.400 -0.411 0.000 0.757 222 E CB 2.372 31.943 29.700 -0.215 0.000 1.218 222 E HN 0.689 nan 8.360 nan 0.000 0.435 223 L N 1.772 122.822 121.223 -0.288 0.000 2.350 223 L HA 0.704 5.043 4.340 -0.002 0.000 0.260 223 L C -1.377 175.449 176.870 -0.072 0.000 1.015 223 L CA -0.153 54.621 54.840 -0.110 0.000 0.821 223 L CB 2.399 44.536 42.059 0.131 0.000 1.370 223 L HN 0.676 nan 8.230 nan 0.000 0.416 224 T N 1.881 116.392 114.554 -0.071 0.000 3.706 224 T HA 0.339 4.687 4.350 -0.002 0.000 0.292 224 T C -0.964 173.687 174.700 -0.082 0.000 0.693 224 T CA -0.451 61.612 62.100 -0.062 0.000 1.126 224 T CB 0.226 69.037 68.868 -0.094 0.000 1.043 224 T HN 0.312 nan 8.240 nan 0.000 0.501 225 V N 3.340 123.252 119.914 -0.003 0.000 2.617 225 V HA 0.695 4.814 4.120 -0.002 0.000 0.298 225 V C 0.231 176.311 176.094 -0.024 0.000 1.048 225 V CA -0.689 61.567 62.300 -0.075 0.000 0.964 225 V CB 1.639 33.434 31.823 -0.047 0.000 1.004 225 V HN 0.690 nan 8.190 nan 0.000 0.466 226 R N 3.886 124.316 120.500 -0.116 0.000 2.771 226 R HA 0.736 5.075 4.340 -0.002 0.000 0.274 226 R C -1.750 174.403 176.300 -0.245 0.000 0.987 226 R CA -0.931 55.090 56.100 -0.132 0.000 0.908 226 R CB 1.952 32.208 30.300 -0.073 0.000 1.213 226 R HN 0.484 nan 8.270 nan 0.000 0.468 227 L N 2.469 123.526 121.223 -0.277 0.000 2.317 227 L HA 0.595 4.934 4.340 -0.002 0.000 0.281 227 L C -0.899 175.890 176.870 -0.135 0.000 1.024 227 L CA -0.894 53.764 54.840 -0.303 0.000 0.810 227 L CB 1.151 42.925 42.059 -0.475 0.000 1.240 227 L HN 0.294 nan 8.230 nan 0.000 0.427 228 L N 1.976 123.159 121.223 -0.066 0.000 2.410 228 L HA 0.415 4.753 4.340 -0.002 0.000 0.270 228 L C 0.188 177.107 176.870 0.081 0.000 0.983 228 L CA -0.280 54.578 54.840 0.031 0.000 0.822 228 L CB 2.239 44.345 42.059 0.078 0.000 1.285 228 L HN 0.657 nan 8.230 nan 0.000 0.409 229 S N 1.261 116.998 115.700 0.061 0.000 2.533 229 S HA 0.138 4.607 4.470 -0.002 0.000 0.282 229 S C 1.155 175.844 174.600 0.148 0.000 1.304 229 S CA 0.034 58.275 58.200 0.068 0.000 1.063 229 S CB 0.881 64.108 63.200 0.044 0.000 0.881 229 S HN 0.757 nan 8.310 nan 0.000 0.493 230 E N 4.625 124.917 120.200 0.154 0.000 2.884 230 E HA -0.381 3.968 4.350 -0.002 0.000 0.222 230 E C -0.060 176.654 176.600 0.190 0.000 0.949 230 E CA 2.974 59.489 56.400 0.192 0.000 1.651 230 E CB -1.244 28.506 29.700 0.083 0.000 1.584 230 E HN 0.959 nan 8.360 nan 0.000 0.443 231 N N 0.987 119.743 118.700 0.094 0.000 3.271 231 N HA 0.268 5.007 4.740 -0.002 0.000 0.303 231 N C -1.229 174.292 175.510 0.018 0.000 1.415 231 N CA 0.333 53.411 53.050 0.046 0.000 1.159 231 N CB 0.591 39.095 38.487 0.029 0.000 1.432 231 N HN 0.157 nan 8.380 nan 0.000 0.521 232 E N 0.539 120.744 120.200 0.008 0.000 2.160 232 E HA -0.235 4.114 4.350 -0.002 0.000 0.180 232 E C -1.127 175.468 176.600 -0.008 0.000 1.452 232 E CA 0.822 57.205 56.400 -0.028 0.000 0.683 232 E CB -0.832 28.821 29.700 -0.079 0.000 1.072 232 E HN 0.453 nan 8.360 nan 0.000 0.332 233 D N -0.272 120.138 120.400 0.016 0.000 2.168 233 D HA 0.237 4.876 4.640 -0.002 0.000 0.246 233 D C -0.148 176.153 176.300 0.002 0.000 1.050 233 D CA -0.678 53.326 54.000 0.008 0.000 0.857 233 D CB 1.498 42.308 40.800 0.016 0.000 1.169 233 D HN -0.029 nan 8.370 nan 0.000 0.453 234 V N 3.689 123.601 119.914 -0.004 0.000 2.381 234 V HA 0.049 4.168 4.120 -0.002 0.000 0.257 234 V C 1.610 177.709 176.094 0.008 0.000 1.057 234 V CA 0.052 62.349 62.300 -0.006 0.000 1.013 234 V CB 0.037 31.853 31.823 -0.012 0.000 1.069 234 V HN 0.476 nan 8.190 nan 0.000 0.484 235 L N 3.230 124.456 121.223 0.006 0.000 2.416 235 L HA 0.514 4.852 4.340 -0.002 0.000 0.216 235 L C 0.934 177.840 176.870 0.061 0.000 1.098 235 L CA 0.800 55.655 54.840 0.026 0.000 0.840 235 L CB 0.334 42.398 42.059 0.008 0.000 0.981 235 L HN 0.796 nan 8.230 nan 0.000 0.462 236 A N -0.202 122.651 122.820 0.055 0.000 2.573 236 A HA 0.507 4.826 4.320 -0.002 0.000 0.299 236 A C -1.121 176.560 177.584 0.162 0.000 1.060 236 A CA -0.616 51.513 52.037 0.153 0.000 0.736 236 A CB 1.228 20.399 19.000 0.286 0.000 1.280 236 A HN 0.011 nan 8.150 nan 0.000 0.401 237 E N 0.265 120.577 120.200 0.187 0.000 2.277 237 E HA 0.676 5.025 4.350 -0.002 0.000 0.266 237 E C -1.880 174.847 176.600 0.211 0.000 0.901 237 E CA -0.563 55.922 56.400 0.141 0.000 0.782 237 E CB 2.555 32.269 29.700 0.025 0.000 1.228 237 E HN 0.603 nan 8.360 nan 0.000 0.424 238 F N 1.537 121.487 119.950 -0.000 0.000 2.562 238 F HA 0.614 5.140 4.527 -0.002 0.000 0.319 238 F C -1.380 174.340 175.800 -0.133 0.000 1.154 238 F CA -0.384 57.498 58.000 -0.197 0.000 0.931 238 F CB 1.119 39.896 39.000 -0.371 0.000 1.198 238 F HN 0.483 nan 8.300 nan 0.000 0.444 239 A N 3.116 125.523 122.820 -0.690 0.000 2.384 239 A HA 0.565 4.883 4.320 -0.002 0.000 0.312 239 A C 0.415 177.566 177.584 -0.722 0.000 1.113 239 A CA 0.030 51.778 52.037 -0.482 0.000 0.779 239 A CB 1.349 20.178 19.000 -0.285 0.000 1.307 239 A HN 0.943 nan 8.150 nan 0.000 0.436 240 T N -1.559 112.759 114.554 -0.392 0.000 3.014 240 T HA 0.475 4.824 4.350 -0.002 0.000 0.250 240 T C 1.135 175.741 174.700 -0.158 0.000 1.060 240 T CA 1.237 63.173 62.100 -0.274 0.000 1.040 240 T CB -0.652 68.197 68.868 -0.032 0.000 0.971 240 T HN 2.665 nan 8.240 nan 0.000 0.497 241 G N 1.423 110.134 108.800 -0.149 0.000 2.804 241 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.230 241 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.230 241 G C -0.863 174.028 174.900 -0.016 0.000 1.386 241 G CA -0.535 44.515 45.100 -0.083 0.000 0.875 241 G HN 0.778 nan 8.290 nan 0.000 0.557 242 Q N -0.961 118.869 119.800 0.051 0.000 2.327 242 Q HA 0.509 4.848 4.340 -0.002 0.000 0.254 242 Q C 0.629 176.719 176.000 0.151 0.000 0.952 242 Q CA 0.043 55.945 55.803 0.165 0.000 0.884 242 Q CB 1.793 30.692 28.738 0.268 0.000 1.224 242 Q HN 1.483 nan 8.270 nan 0.000 0.422 243 V N -1.615 118.421 119.914 0.203 0.000 2.823 243 V HA 0.851 4.970 4.120 -0.002 0.000 0.312 243 V C -0.523 175.699 176.094 0.214 0.000 1.072 243 V CA -1.283 61.135 62.300 0.197 0.000 0.937 243 V CB 1.727 33.680 31.823 0.217 0.000 1.013 243 V HN 0.820 nan 8.190 nan 0.000 0.430 244 A N 3.764 126.679 122.820 0.159 0.000 2.475 244 A HA 0.542 4.861 4.320 -0.002 0.000 0.293 244 A C 0.271 177.948 177.584 0.154 0.000 1.252 244 A CA -0.178 51.934 52.037 0.124 0.000 0.920 244 A CB -0.873 18.172 19.000 0.075 0.000 1.125 244 A HN 1.458 nan 8.150 nan 0.000 0.528 245 V N 5.258 125.282 119.914 0.182 0.000 2.557 245 V HA 0.063 4.182 4.120 -0.002 0.000 0.301 245 V C -1.681 174.418 176.094 0.008 0.000 1.026 245 V CA -1.075 61.305 62.300 0.133 0.000 1.137 245 V CB -0.240 31.668 31.823 0.142 0.000 0.917 245 V HN 0.809 nan 8.190 nan 0.000 0.484 246 P HA -0.054 nan 4.420 nan 0.000 0.251 246 P C 1.161 178.419 177.300 -0.069 0.000 1.154 246 P CA 0.317 63.376 63.100 -0.069 0.000 0.805 246 P CB 0.330 31.959 31.700 -0.118 0.000 0.759 247 E N 4.297 124.472 120.200 -0.041 0.000 2.434 247 E HA -0.331 4.018 4.350 -0.002 0.000 0.245 247 E C 0.717 177.290 176.600 -0.045 0.000 1.097 247 E CA 2.447 58.825 56.400 -0.037 0.000 1.123 247 E CB -1.363 28.324 29.700 -0.023 0.000 0.977 247 E HN 0.602 nan 8.360 nan 0.000 0.480 248 D N 0.535 120.905 120.400 -0.050 0.000 2.319 248 D HA 0.103 4.742 4.640 -0.002 0.000 0.230 248 D C 1.027 177.277 176.300 -0.083 0.000 1.094 248 D CA 0.579 54.549 54.000 -0.049 0.000 0.856 248 D CB -0.466 40.312 40.800 -0.037 0.000 0.915 248 D HN 0.458 nan 8.370 nan 0.000 0.517 249 G N 1.041 109.764 108.800 -0.127 0.000 2.366 249 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.299 249 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.299 249 G C 0.205 174.936 174.900 -0.281 0.000 1.020 249 G CA 0.544 45.512 45.100 -0.220 0.000 1.026 249 G HN 0.459 nan 8.290 nan 0.000 0.512 250 S N -1.228 114.337 115.700 -0.225 0.000 2.614 250 S HA 0.537 5.006 4.470 -0.002 0.000 0.265 250 S C 0.017 174.457 174.600 -0.267 0.000 1.303 250 S CA -0.442 57.659 58.200 -0.165 0.000 1.000 250 S CB 0.936 64.091 63.200 -0.076 0.000 0.935 250 S HN 0.395 nan 8.310 nan 0.000 0.551 251 W N 1.525 122.785 121.300 -0.068 0.000 2.342 251 W HA 0.438 5.098 4.660 -0.002 0.000 0.310 251 W C 0.111 176.642 176.519 0.021 0.000 1.128 251 W CA -0.434 56.906 57.345 -0.009 0.000 1.322 251 W CB 0.597 30.061 29.460 0.007 0.000 1.251 251 W HN 0.278 nan 8.180 nan 0.000 0.439 252 M N 3.435 123.024 119.600 -0.019 0.000 2.314 252 M HA 0.212 4.691 4.480 -0.002 0.000 0.342 252 M C -0.353 175.911 176.300 -0.060 0.000 1.171 252 M CA -0.761 54.436 55.300 -0.171 0.000 1.098 252 M CB 1.369 33.643 32.600 -0.544 0.000 1.559 252 M HN 0.394 nan 8.290 nan 0.000 0.459 253 E N 3.880 123.929 120.200 -0.252 0.000 2.220 253 E HA 0.334 4.682 4.350 -0.002 0.000 0.256 253 E C -1.810 174.595 176.600 -0.325 0.000 0.881 253 E CA -0.589 55.420 56.400 -0.652 0.000 0.766 253 E CB 1.605 30.171 29.700 -1.890 0.000 1.187 253 E HN 0.579 nan 8.360 nan 0.000 0.419 254 I N 3.365 123.866 120.570 -0.115 0.000 2.392 254 I HA 0.349 4.517 4.170 -0.002 0.000 0.295 254 I C -0.733 175.371 176.117 -0.023 0.000 0.985 254 I CA -0.116 61.191 61.300 0.012 0.000 1.221 254 I CB 1.610 39.692 38.000 0.136 0.000 1.366 254 I HN 0.407 nan 8.210 nan 0.000 0.467 255 S N 5.878 121.549 115.700 -0.048 0.000 2.570 255 S HA 0.714 5.183 4.470 -0.002 0.000 0.286 255 S C -1.366 173.098 174.600 -0.226 0.000 1.099 255 S CA -0.379 57.762 58.200 -0.099 0.000 0.913 255 S CB 0.955 64.099 63.200 -0.095 0.000 1.085 255 S HN 0.817 nan 8.310 nan 0.000 0.480 256 H N 0.194 118.996 119.070 -0.446 0.000 2.930 256 H HA 0.636 5.190 4.556 -0.002 0.000 0.371 256 H C -1.302 173.825 175.328 -0.336 0.000 1.169 256 H CA -0.218 55.464 56.048 -0.610 0.000 1.157 256 H CB 2.251 31.201 29.762 -1.354 0.000 1.789 256 H HN 0.661 nan 8.280 nan 0.000 0.547 257 T N 4.445 118.475 114.554 -0.874 0.000 2.812 257 T HA 0.367 4.715 4.350 -0.002 0.000 0.282 257 T C -0.999 173.422 174.700 -0.465 0.000 0.990 257 T CA -0.451 61.399 62.100 -0.416 0.000 0.960 257 T CB 0.156 68.856 68.868 -0.279 0.000 0.948 257 T HN 0.263 nan 8.240 nan 0.000 0.438 258 F N 4.518 124.472 119.950 0.007 0.000 2.421 258 F HA 0.697 5.223 4.527 -0.001 0.000 0.337 258 F C 0.331 176.288 175.800 0.262 0.000 1.105 258 F CA -0.985 57.122 58.000 0.178 0.000 1.049 258 F CB 1.261 40.355 39.000 0.156 0.000 1.139 258 F HN 0.379 nan 8.300 nan 0.000 0.479 259 I N -1.054 119.761 120.570 0.409 0.000 3.279 259 I HA 0.390 4.559 4.170 -0.002 0.000 0.315 259 I C -0.534 175.558 176.117 -0.041 0.000 1.225 259 I CA -1.543 59.826 61.300 0.114 0.000 0.947 259 I CB 1.297 39.303 38.000 0.010 0.000 1.293 259 I HN 0.598 nan 8.210 nan 0.000 0.468 260 D N 2.466 122.725 120.400 -0.235 0.000 2.808 260 D HA -0.274 4.365 4.640 -0.002 0.000 0.220 260 D C 0.789 176.998 176.300 -0.152 0.000 1.215 260 D CA 1.608 55.473 54.000 -0.225 0.000 0.608 260 D CB -1.497 39.251 40.800 -0.087 0.000 1.005 260 D HN 0.764 nan 8.370 nan 0.000 0.403 261 Y N -0.980 119.358 120.300 0.062 0.000 2.420 261 Y HA 0.353 4.901 4.550 -0.003 0.000 0.292 261 Y C 1.636 177.563 175.900 0.045 0.000 1.119 261 Y CA -0.044 58.106 58.100 0.084 0.000 1.229 261 Y CB -0.014 38.518 38.460 0.121 0.000 1.026 261 Y HN 0.288 nan 8.280 nan 0.000 0.554 262 G N 0.297 109.158 108.800 0.101 0.000 2.479 262 G HA2 0.085 4.043 3.960 -0.002 0.000 0.686 262 G HA3 0.085 4.043 3.960 -0.002 0.000 0.686 262 G C -3.450 171.549 174.900 0.165 0.000 1.295 262 G CA -1.019 44.143 45.100 0.103 0.000 0.922 262 G HN 0.092 nan 8.290 nan 0.000 0.582 263 P HA 0.581 nan 4.420 nan 0.000 0.301 263 P C 0.633 177.968 177.300 0.059 0.000 1.348 263 P CA 0.650 63.791 63.100 0.070 0.000 0.826 263 P CB 1.218 32.939 31.700 0.035 0.000 0.945 264 G N 1.726 110.554 108.800 0.047 0.000 2.613 264 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.199 264 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.199 264 G C -0.210 174.678 174.900 -0.019 0.000 0.991 264 G CA -0.408 44.701 45.100 0.014 0.000 0.756 264 G HN 0.421 nan 8.290 nan 0.000 0.515 265 V N 1.879 121.774 119.914 -0.031 0.000 2.720 265 V HA 0.286 4.405 4.120 -0.002 0.000 0.307 265 V C 1.350 177.329 176.094 -0.191 0.000 1.071 265 V CA 0.623 62.847 62.300 -0.126 0.000 1.199 265 V CB 1.031 32.708 31.823 -0.243 0.000 0.900 265 V HN 0.389 nan 8.190 nan 0.000 0.494 266 R N 2.217 122.552 120.500 -0.274 0.000 2.551 266 R HA 0.323 4.662 4.340 -0.002 0.000 0.316 266 R C -0.888 174.863 176.300 -0.915 0.000 0.934 266 R CA 0.131 55.886 56.100 -0.576 0.000 1.117 266 R CB 0.748 30.634 30.300 -0.691 0.000 1.626 266 R HN 0.597 nan 8.270 nan 0.000 0.513 267 F N -0.239 119.623 119.950 -0.147 0.000 2.608 267 F HA 0.457 4.984 4.527 -0.000 0.000 0.309 267 F C -0.267 175.411 175.800 -0.203 0.000 1.103 267 F CA -1.140 56.769 58.000 -0.151 0.000 0.954 267 F CB 2.024 40.956 39.000 -0.113 0.000 1.267 267 F HN -0.445 nan 8.300 nan 0.000 0.444 268 V N 2.966 122.889 119.914 0.015 0.000 2.495 268 V HA 0.549 4.668 4.120 -0.002 0.000 0.298 268 V C -0.395 175.671 176.094 -0.047 0.000 1.031 268 V CA -0.893 61.344 62.300 -0.104 0.000 0.871 268 V CB 1.934 33.656 31.823 -0.167 0.000 0.988 268 V HN 0.683 nan 8.190 nan 0.000 0.432 269 R N 4.035 124.493 120.500 -0.070 0.000 2.272 269 R HA 0.386 4.725 4.340 -0.002 0.000 0.323 269 R C -1.283 175.017 176.300 0.001 0.000 1.002 269 R CA -0.489 55.594 56.100 -0.028 0.000 0.900 269 R CB 0.745 31.017 30.300 -0.047 0.000 1.151 269 R HN 0.664 nan 8.270 nan 0.000 0.507 270 F N 3.330 123.243 119.950 -0.062 0.000 2.438 270 F HA 0.190 4.715 4.527 -0.002 0.000 0.356 270 F C 0.005 175.843 175.800 0.064 0.000 1.099 270 F CA 0.421 58.412 58.000 -0.016 0.000 1.185 270 F CB 0.707 39.669 39.000 -0.063 0.000 1.115 270 F HN 0.472 nan 8.300 nan 0.000 0.526 271 E N 6.495 126.768 120.200 0.123 0.000 2.343 271 E HA 0.244 4.593 4.350 -0.002 0.000 0.286 271 E C -1.829 174.920 176.600 0.248 0.000 0.915 271 E CA -0.586 56.007 56.400 0.322 0.000 0.784 271 E CB 1.452 31.237 29.700 0.142 0.000 1.251 271 E HN 0.957 nan 8.360 nan 0.000 0.407 272 H N 1.112 120.313 119.070 0.217 0.000 2.966 272 H HA 0.925 5.480 4.556 -0.001 0.000 0.330 272 H C -0.315 175.077 175.328 0.106 0.000 1.292 272 H CA -1.000 55.081 56.048 0.055 0.000 1.127 272 H CB 2.240 32.109 29.762 0.178 0.000 1.863 272 H HN 0.640 nan 8.280 nan 0.000 0.543 273 G N -1.451 107.309 108.800 -0.066 0.000 2.430 273 G HA2 0.551 4.509 3.960 -0.002 0.000 0.300 273 G HA3 0.551 4.509 3.960 -0.002 0.000 0.300 273 G C -1.181 173.844 174.900 0.208 0.000 1.330 273 G CA -0.341 44.834 45.100 0.124 0.000 0.813 273 G HN 1.132 nan 8.290 nan 0.000 0.487 274 G N -1.449 107.501 108.800 0.251 0.000 2.441 274 G HA2 0.850 4.808 3.960 -0.002 0.000 0.294 274 G HA3 0.850 4.808 3.960 -0.002 0.000 0.294 274 G C -1.170 173.586 174.900 -0.239 0.000 1.393 274 G CA 0.766 45.927 45.100 0.101 0.000 0.796 274 G HN 1.763 nan 8.290 nan 0.000 0.494 275 Q N -1.323 118.273 119.800 -0.341 0.000 3.052 275 Q HA 0.474 4.813 4.340 -0.002 0.000 0.309 275 Q C -2.135 173.675 176.000 -0.317 0.000 0.876 275 Q CA -0.887 54.666 55.803 -0.418 0.000 0.796 275 Q CB 0.628 28.945 28.738 -0.702 0.000 1.564 275 Q HN 0.675 nan 8.270 nan 0.000 0.469 276 D N 0.052 120.289 120.400 -0.271 0.000 2.229 276 D HA 0.335 4.974 4.640 -0.002 0.000 0.249 276 D C 0.557 176.717 176.300 -0.234 0.000 1.027 276 D CA -0.185 53.685 54.000 -0.215 0.000 0.923 276 D CB 1.630 42.316 40.800 -0.191 0.000 1.174 276 D HN 0.649 nan 8.370 nan 0.000 0.443 277 S N 0.138 115.716 115.700 -0.203 0.000 2.527 277 S HA -0.059 4.409 4.470 -0.002 0.000 0.222 277 S C 1.571 176.084 174.600 -0.146 0.000 0.985 277 S CA 0.547 58.656 58.200 -0.151 0.000 0.921 277 S CB -0.694 62.435 63.200 -0.118 0.000 0.772 277 S HN 0.518 nan 8.310 nan 0.000 0.529 278 V N -4.198 115.547 119.914 -0.282 0.000 2.795 278 V HA 0.380 4.499 4.120 -0.002 0.000 0.243 278 V C 0.660 176.678 176.094 -0.127 0.000 1.069 278 V CA 0.155 62.234 62.300 -0.368 0.000 1.089 278 V CB -1.582 29.652 31.823 -0.982 0.000 0.756 278 V HN 0.461 nan 8.190 nan 0.000 0.471 279 Y N -0.025 120.101 120.300 -0.290 0.000 3.002 279 Y HA -0.037 4.512 4.550 -0.002 0.000 0.106 279 Y C -1.262 174.743 175.900 0.175 0.000 2.236 279 Y CA -0.580 57.508 58.100 -0.020 0.000 1.102 279 Y CB -1.643 36.808 38.460 -0.016 0.000 1.728 279 Y HN 0.496 nan 8.280 nan 0.000 0.323 280 W N 4.702 125.952 121.300 -0.084 0.000 2.915 280 W HA 0.554 5.213 4.660 -0.002 0.000 0.337 280 W C -0.294 176.223 176.519 -0.004 0.000 1.102 280 W CA -1.821 55.408 57.345 -0.194 0.000 1.224 280 W CB 1.186 30.327 29.460 -0.531 0.000 1.416 280 W HN 0.081 nan 8.180 nan 0.000 0.503 281 K N 1.500 121.965 120.400 0.109 0.000 2.336 281 K HA 0.510 4.829 4.320 -0.002 0.000 0.262 281 K C 0.739 177.553 176.600 0.357 0.000 0.992 281 K CA 0.605 57.038 56.287 0.242 0.000 0.927 281 K CB 0.280 32.812 32.500 0.054 0.000 0.956 281 K HN 0.708 nan 8.250 nan 0.000 0.495 282 G N 0.979 109.736 108.800 -0.070 0.000 2.416 282 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.203 282 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.203 282 G C -1.544 172.886 174.900 -0.782 0.000 1.227 282 G CA -0.664 44.260 45.100 -0.294 0.000 1.041 282 G HN 0.601 nan 8.290 nan 0.000 0.546 283 W N 0.952 122.125 121.300 -0.211 0.000 2.104 283 W HA 0.546 5.205 4.660 -0.002 0.000 0.291 283 W C -0.151 176.163 176.519 -0.340 0.000 0.936 283 W CA -0.470 56.763 57.345 -0.187 0.000 1.856 283 W CB -0.014 29.377 29.460 -0.115 0.000 2.036 283 W HN 0.376 nan 8.180 nan 0.000 0.393 284 F N 0.163 120.180 119.950 0.112 0.000 2.731 284 F HA 0.233 4.759 4.527 -0.002 0.000 0.298 284 F C 2.035 177.809 175.800 -0.042 0.000 1.106 284 F CA -0.047 57.976 58.000 0.040 0.000 1.329 284 F CB -0.190 38.785 39.000 -0.042 0.000 1.100 284 F HN -0.022 nan 8.300 nan 0.000 0.592 285 G N 0.532 109.381 108.800 0.082 0.000 2.667 285 G HA2 0.384 4.343 3.960 -0.002 0.000 0.250 285 G HA3 0.384 4.343 3.960 -0.002 0.000 0.250 285 G C 0.139 175.080 174.900 0.069 0.000 1.212 285 G CA -0.178 44.911 45.100 -0.018 0.000 0.874 285 G HN 0.360 nan 8.290 nan 0.000 0.561 286 A N 0.141 123.004 122.820 0.072 0.000 2.536 286 A HA 0.471 4.790 4.320 -0.002 0.000 0.234 286 A C 0.917 178.685 177.584 0.307 0.000 1.076 286 A CA 0.361 52.512 52.037 0.190 0.000 0.769 286 A CB 0.069 19.232 19.000 0.272 0.000 1.020 286 A HN 0.976 nan 8.150 nan 0.000 0.508 287 R N 0.050 120.752 120.500 0.338 0.000 2.513 287 R HA 0.645 4.984 4.340 -0.002 0.000 0.301 287 R C -0.980 175.704 176.300 0.641 0.000 0.968 287 R CA -0.563 55.828 56.100 0.486 0.000 0.872 287 R CB 1.088 31.591 30.300 0.338 0.000 1.177 287 R HN 0.742 nan 8.270 nan 0.000 0.444 288 V N -1.129 119.246 119.914 0.768 0.000 3.113 288 V HA 0.910 5.029 4.120 -0.002 0.000 0.316 288 V C -0.311 176.274 176.094 0.818 0.000 1.125 288 V CA -0.663 62.137 62.300 0.834 0.000 1.026 288 V CB 2.005 34.223 31.823 0.658 0.000 1.080 288 V HN 1.005 nan 8.190 nan 0.000 0.444 289 T N 0.740 115.738 114.554 0.740 0.000 2.913 289 T HA 0.342 4.691 4.350 -0.002 0.000 0.341 289 T C -0.108 174.838 174.700 0.411 0.000 1.855 289 T CA 0.537 62.932 62.100 0.492 0.000 1.049 289 T CB 0.807 69.798 68.868 0.205 0.000 1.769 289 T HN 2.105 nan 8.240 nan 0.000 0.511 290 N N 0.743 119.595 118.700 0.253 0.000 2.980 290 N HA -0.189 4.550 4.740 -0.002 0.000 0.219 290 N C -0.070 175.654 175.510 0.355 0.000 0.883 290 N CA 1.767 54.929 53.050 0.187 0.000 1.018 290 N CB -1.752 36.732 38.487 -0.004 0.000 1.041 290 N HN 0.927 nan 8.380 nan 0.000 0.592 291 S N 0.031 115.963 115.700 0.388 0.000 2.952 291 S HA 0.248 4.717 4.470 -0.002 0.000 0.351 291 S C 0.169 174.843 174.600 0.124 0.000 1.211 291 S CA 0.496 58.844 58.200 0.246 0.000 1.002 291 S CB 0.367 63.519 63.200 -0.081 0.000 0.702 291 S HN 0.967 nan 8.310 nan 0.000 0.495 292 S N 0.238 116.058 115.700 0.200 0.000 2.565 292 S HA 0.729 5.198 4.470 -0.002 0.000 0.269 292 S C -1.241 173.480 174.600 0.201 0.000 1.153 292 S CA -0.953 57.335 58.200 0.146 0.000 0.835 292 S CB 1.596 65.041 63.200 0.409 0.000 1.122 292 S HN 0.706 nan 8.310 nan 0.000 0.462 293 V N 1.439 121.284 119.914 -0.114 0.000 2.711 293 V HA 0.621 4.740 4.120 -0.002 0.000 0.304 293 V C -1.833 174.069 176.094 -0.320 0.000 1.097 293 V CA -0.324 61.965 62.300 -0.017 0.000 0.906 293 V CB 1.624 33.446 31.823 -0.002 0.000 1.015 293 V HN 0.976 nan 8.190 nan 0.000 0.427 294 W N 2.896 124.191 121.300 -0.009 0.000 2.950 294 W HA 0.756 5.415 4.660 -0.002 0.000 0.340 294 W C -0.703 175.768 176.519 -0.079 0.000 1.139 294 W CA -0.897 56.434 57.345 -0.024 0.000 1.188 294 W CB 2.087 31.555 29.460 0.013 0.000 1.426 294 W HN 0.304 nan 8.180 nan 0.000 0.531 295 V N 2.583 122.580 119.914 0.138 0.000 2.293 295 V HA 0.250 4.369 4.120 -0.002 0.000 0.275 295 V C -0.076 176.114 176.094 0.160 0.000 1.021 295 V CA -1.113 61.208 62.300 0.035 0.000 0.815 295 V CB 0.490 32.158 31.823 -0.257 0.000 1.025 295 V HN 0.384 nan 8.190 nan 0.000 0.448 296 E N 6.857 127.141 120.200 0.140 0.000 2.259 296 E HA 0.297 4.646 4.350 -0.002 0.000 0.281 296 E C -2.139 174.512 176.600 0.084 0.000 1.037 296 E CA -1.491 54.973 56.400 0.106 0.000 0.854 296 E CB 1.660 31.396 29.700 0.059 0.000 1.051 296 E HN 0.441 nan 8.360 nan 0.000 0.409 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.129 63.100 0.049 0.000 0.800 297 P CB 0.000 31.552 31.700 -0.246 0.000 0.726