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 2px0_1_C DATA FIRST_RESID 109 DATA SEQUENCE PEPLRKAEKL LQETGIKEST KTNTLKKLLR FSVEAGGLTE ENVVGKLQEI DATA SEQUENCE LCDMLPSADK WQEPIHSKYI VLFGSTGAGK TTTLAKLAAI SMLEKHKKIA DATA SEQUENCE FITTDTYRIA AVEQLKTYAE LLQAPLEVCY TKEEFQQAKE LFSEYDHVFV DATA SEQUENCE DTAGRNFKDP QYIDELKETI PFESSIQSFL VLSATAKYED MKHIVKRFSS DATA SEQUENCE VPVNQYIFTK IDETTSLGSV FNILAESKIG VGFMTNGQNV PEDIQTVSPL DATA SEQUENCE GFVRMLCR 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.297 177.300 -0.005 0.000 1.155 109 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 109 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 110 E N 1.307 121.504 120.200 -0.005 0.000 3.275 110 E HA 0.218 4.568 4.350 -0.000 0.000 0.182 110 E C -1.325 175.271 176.600 -0.007 0.000 1.217 110 E CA -0.057 56.339 56.400 -0.006 0.000 1.276 110 E CB -0.017 29.680 29.700 -0.005 0.000 1.980 110 E HN 0.228 nan 8.360 nan 0.000 0.516 111 P HA 0.036 nan 4.420 nan 0.000 0.236 111 P C 0.738 178.033 177.300 -0.008 0.000 1.177 111 P CA 0.588 63.684 63.100 -0.007 0.000 0.773 111 P CB 0.234 31.931 31.700 -0.005 0.000 0.878 112 L N -1.069 120.151 121.223 -0.006 0.000 2.478 112 L HA 0.055 4.395 4.340 -0.000 0.000 0.223 112 L C 2.213 179.076 176.870 -0.011 0.000 1.140 112 L CA 1.255 56.090 54.840 -0.007 0.000 0.842 112 L CB -0.893 41.164 42.059 -0.003 0.000 0.953 112 L HN -0.107 nan 8.230 nan 0.000 0.452 113 R N -0.516 119.978 120.500 -0.011 0.000 2.189 113 R HA -0.127 4.213 4.340 -0.000 0.000 0.218 113 R C 2.110 178.399 176.300 -0.017 0.000 1.074 113 R CA 0.774 56.867 56.100 -0.013 0.000 0.991 113 R CB 0.049 30.342 30.300 -0.011 0.000 0.883 113 R HN 0.319 nan 8.270 nan 0.000 0.457 114 K N 0.535 120.924 120.400 -0.018 0.000 1.975 114 K HA -0.047 4.273 4.320 -0.000 0.000 0.210 114 K C 2.006 178.589 176.600 -0.029 0.000 1.041 114 K CA 1.221 57.495 56.287 -0.023 0.000 0.942 114 K CB -0.190 32.297 32.500 -0.022 0.000 0.729 114 K HN 0.072 nan 8.250 nan 0.000 0.439 115 A N 1.336 124.140 122.820 -0.028 0.000 2.009 115 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 115 A C 1.974 179.536 177.584 -0.037 0.000 1.175 115 A CA 2.384 54.400 52.037 -0.035 0.000 0.651 115 A CB -0.793 18.191 19.000 -0.027 0.000 0.815 115 A HN 0.646 nan 8.150 nan 0.000 0.459 116 E N 0.254 120.437 120.200 -0.029 0.000 2.017 116 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 116 E C 2.048 178.628 176.600 -0.033 0.000 0.997 116 E CA 1.942 58.325 56.400 -0.028 0.000 0.804 116 E CB -0.319 29.369 29.700 -0.020 0.000 0.757 116 E HN 0.525 nan 8.360 nan 0.000 0.448 117 K N -0.145 120.236 120.400 -0.031 0.000 2.211 117 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 117 K C 2.108 178.681 176.600 -0.044 0.000 1.050 117 K CA 0.981 57.248 56.287 -0.034 0.000 0.945 117 K CB -0.204 32.279 32.500 -0.029 0.000 0.732 117 K HN 0.253 nan 8.250 nan 0.000 0.451 118 L N 1.572 122.765 121.223 -0.050 0.000 2.027 118 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 118 L C 2.010 178.832 176.870 -0.081 0.000 1.074 118 L CA 1.491 56.293 54.840 -0.065 0.000 0.745 118 L CB -0.425 41.594 42.059 -0.067 0.000 0.898 118 L HN 0.148 nan 8.230 nan 0.000 0.433 119 L N -1.161 120.014 121.223 -0.079 0.000 2.056 119 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 119 L C 2.602 179.425 176.870 -0.078 0.000 1.078 119 L CA 1.172 55.957 54.840 -0.093 0.000 0.749 119 L CB -0.621 41.392 42.059 -0.078 0.000 0.901 119 L HN 0.320 nan 8.230 nan 0.000 0.433 120 Q N 0.607 120.373 119.800 -0.058 0.000 2.197 120 Q HA -0.257 4.083 4.340 -0.000 0.000 0.207 120 Q C 1.947 177.916 176.000 -0.051 0.000 0.984 120 Q CA 1.724 57.499 55.803 -0.046 0.000 0.869 120 Q CB -0.028 28.689 28.738 -0.036 0.000 0.906 120 Q HN 0.445 nan 8.270 nan 0.000 0.426 121 E N -0.618 119.546 120.200 -0.060 0.000 2.152 121 E HA -0.043 4.306 4.350 -0.000 0.000 0.192 121 E C 0.232 176.787 176.600 -0.075 0.000 0.983 121 E CA 0.967 57.330 56.400 -0.062 0.000 0.818 121 E CB 0.084 29.746 29.700 -0.063 0.000 0.758 121 E HN 0.460 nan 8.360 nan 0.000 0.467 122 T N -2.719 111.776 114.554 -0.098 0.000 2.909 122 T HA 0.270 4.620 4.350 -0.000 0.000 0.289 122 T C 1.309 175.953 174.700 -0.093 0.000 1.005 122 T CA -0.326 61.701 62.100 -0.122 0.000 1.084 122 T CB 1.702 70.458 68.868 -0.187 0.000 0.975 122 T HN 0.045 nan 8.240 nan 0.000 0.509 123 G N 2.129 110.883 108.800 -0.078 0.000 2.516 123 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.221 123 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.221 123 G C 0.827 175.698 174.900 -0.049 0.000 1.107 123 G CA -0.089 44.984 45.100 -0.046 0.000 0.747 123 G HN 0.818 nan 8.290 nan 0.000 0.567 124 I N 1.348 121.884 120.570 -0.057 0.000 3.163 124 I HA -0.113 4.057 4.170 -0.000 0.000 0.332 124 I C 1.066 177.145 176.117 -0.063 0.000 1.205 124 I CA 0.489 61.768 61.300 -0.034 0.000 1.473 124 I CB -0.447 37.516 38.000 -0.060 0.000 1.300 124 I HN 0.407 nan 8.210 nan 0.000 0.532 125 K N 4.635 124.972 120.400 -0.105 0.000 2.168 125 K HA 0.151 4.471 4.320 -0.000 0.000 0.258 125 K C 0.783 177.351 176.600 -0.052 0.000 1.010 125 K CA -0.614 55.607 56.287 -0.110 0.000 0.929 125 K CB 1.001 33.374 32.500 -0.211 0.000 0.998 125 K HN 0.370 nan 8.250 nan 0.000 0.479 126 E N 1.504 121.686 120.200 -0.031 0.000 2.048 126 E HA -0.307 4.043 4.350 -0.000 0.000 0.202 126 E C 2.000 178.596 176.600 -0.007 0.000 1.021 126 E CA 2.680 59.072 56.400 -0.014 0.000 0.825 126 E CB -0.424 29.274 29.700 -0.003 0.000 0.756 126 E HN 0.796 nan 8.360 nan 0.000 0.454 127 S N -1.318 114.380 115.700 -0.003 0.000 2.374 127 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 127 S C 2.132 176.737 174.600 0.009 0.000 1.037 127 S CA 1.985 60.189 58.200 0.007 0.000 1.024 127 S CB -0.965 62.244 63.200 0.014 0.000 0.861 127 S HN 0.321 nan 8.310 nan 0.000 0.456 128 T N 1.570 116.127 114.554 0.004 0.000 2.951 128 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 128 T C 1.741 176.456 174.700 0.025 0.000 1.073 128 T CA 1.310 63.427 62.100 0.028 0.000 1.134 128 T CB -0.237 68.660 68.868 0.049 0.000 0.884 128 T HN 0.552 nan 8.240 nan 0.000 0.479 129 K N 0.654 121.055 120.400 0.002 0.000 2.001 129 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 129 K C 2.657 179.255 176.600 -0.004 0.000 1.048 129 K CA 1.695 57.976 56.287 -0.011 0.000 0.932 129 K CB -0.455 32.033 32.500 -0.020 0.000 0.715 129 K HN 0.245 nan 8.250 nan 0.000 0.437 130 T N 0.598 115.152 114.554 0.000 0.000 2.746 130 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 130 T C 1.698 176.404 174.700 0.010 0.000 1.039 130 T CA 1.747 63.850 62.100 0.004 0.000 1.142 130 T CB -0.272 68.600 68.868 0.006 0.000 0.866 130 T HN 0.232 nan 8.240 nan 0.000 0.444 131 N N 0.477 119.186 118.700 0.015 0.000 2.223 131 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 131 N C 2.030 177.552 175.510 0.021 0.000 1.016 131 N CA 1.747 54.809 53.050 0.021 0.000 0.863 131 N CB -0.755 37.748 38.487 0.027 0.000 0.983 131 N HN 0.533 nan 8.380 nan 0.000 0.429 132 T N 0.905 115.469 114.554 0.017 0.000 2.622 132 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 132 T C 1.963 176.667 174.700 0.007 0.000 1.047 132 T CA 0.999 63.105 62.100 0.010 0.000 1.159 132 T CB -0.442 68.422 68.868 -0.007 0.000 0.863 132 T HN 0.064 nan 8.240 nan 0.000 0.422 133 L N 1.010 122.235 121.223 0.003 0.000 2.083 133 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 133 L C 2.470 179.350 176.870 0.017 0.000 1.083 133 L CA 1.352 56.196 54.840 0.006 0.000 0.752 133 L CB -0.723 41.336 42.059 0.001 0.000 0.899 133 L HN 0.129 nan 8.230 nan 0.000 0.433 134 K N 0.479 120.890 120.400 0.018 0.000 2.009 134 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 134 K C 2.109 178.729 176.600 0.034 0.000 1.049 134 K CA 1.732 58.032 56.287 0.023 0.000 0.929 134 K CB -0.141 32.372 32.500 0.021 0.000 0.714 134 K HN 0.104 nan 8.250 nan 0.000 0.440 135 K N -0.198 120.223 120.400 0.034 0.000 2.288 135 K HA 0.005 4.324 4.320 -0.000 0.000 0.201 135 K C 1.935 178.574 176.600 0.065 0.000 1.048 135 K CA 0.830 57.145 56.287 0.046 0.000 0.956 135 K CB -0.013 32.504 32.500 0.028 0.000 0.746 135 K HN 0.188 nan 8.250 nan 0.000 0.461 136 L N 0.964 122.216 121.223 0.049 0.000 2.418 136 L HA -0.002 4.338 4.340 -0.000 0.000 0.218 136 L C 1.866 178.781 176.870 0.075 0.000 1.125 136 L CA 0.284 55.160 54.840 0.061 0.000 0.835 136 L CB 0.170 42.246 42.059 0.029 0.000 0.953 136 L HN 0.193 nan 8.230 nan 0.000 0.454 137 L N -0.897 120.361 121.223 0.058 0.000 2.145 137 L HA -0.098 4.242 4.340 -0.000 0.000 0.201 137 L C 2.713 179.614 176.870 0.052 0.000 1.075 137 L CA 0.863 55.730 54.840 0.045 0.000 0.773 137 L CB -0.202 41.873 42.059 0.027 0.000 0.936 137 L HN 0.157 nan 8.230 nan 0.000 0.451 138 R N -0.099 120.442 120.500 0.068 0.000 2.088 138 R HA -0.255 4.085 4.340 -0.000 0.000 0.232 138 R C 0.931 177.280 176.300 0.082 0.000 1.136 138 R CA 1.743 57.883 56.100 0.067 0.000 0.926 138 R CB -0.583 29.766 30.300 0.082 0.000 0.837 138 R HN 0.274 nan 8.270 nan 0.000 0.429 139 F N 1.491 121.440 119.950 -0.002 0.000 2.626 139 F HA -0.051 4.476 4.527 -0.000 0.000 0.368 139 F C 0.243 176.040 175.800 -0.005 0.000 1.227 139 F CA 0.968 58.966 58.000 -0.003 0.000 1.302 139 F CB 0.096 39.094 39.000 -0.003 0.000 1.733 139 F HN 0.289 nan 8.300 nan 0.000 0.672 140 S N -0.945 114.701 115.700 -0.091 0.000 1.687 140 S HA -0.115 4.355 4.470 -0.000 0.000 0.152 140 S C 0.716 175.268 174.600 -0.080 0.000 0.619 140 S CA 0.404 58.562 58.200 -0.069 0.000 1.520 140 S CB -0.784 62.431 63.200 0.025 0.000 0.855 140 S HN 0.174 nan 8.310 nan 0.000 0.296 141 V N 3.307 123.187 119.914 -0.056 0.000 2.970 141 V HA 0.182 4.302 4.120 -0.000 0.000 0.260 141 V C 1.432 177.481 176.094 -0.074 0.000 1.100 141 V CA 2.164 64.436 62.300 -0.048 0.000 1.122 141 V CB -0.259 31.549 31.823 -0.025 0.000 0.721 141 V HN 0.786 nan 8.190 nan 0.000 0.483 142 E N -1.448 118.679 120.200 -0.122 0.000 2.810 142 E HA 0.605 4.955 4.350 -0.000 0.000 0.214 142 E C 0.156 176.606 176.600 -0.249 0.000 0.980 142 E CA 0.446 56.758 56.400 -0.147 0.000 1.159 142 E CB 0.763 30.391 29.700 -0.121 0.000 1.047 142 E HN 0.433 nan 8.360 nan 0.000 0.484 143 A N 0.487 123.130 122.820 -0.295 0.000 3.502 143 A HA 0.789 5.109 4.320 -0.000 0.000 0.264 143 A C 0.561 178.014 177.584 -0.218 0.000 1.099 143 A CA -0.317 51.484 52.037 -0.393 0.000 0.690 143 A CB -0.121 18.326 19.000 -0.923 0.000 1.449 143 A HN 0.197 nan 8.150 nan 0.000 0.700 144 G N -0.830 107.862 108.800 -0.181 0.000 2.855 144 G HA2 0.437 4.396 3.960 -0.000 0.000 0.248 144 G HA3 0.437 4.396 3.960 -0.000 0.000 0.248 144 G C 0.523 175.397 174.900 -0.043 0.000 1.243 144 G CA 0.323 45.383 45.100 -0.068 0.000 0.881 144 G HN 1.539 nan 8.290 nan 0.000 0.598 145 G N -0.356 108.432 108.800 -0.019 0.000 2.404 145 G HA2 0.469 4.429 3.960 -0.000 0.000 0.316 145 G HA3 0.469 4.429 3.960 -0.000 0.000 0.316 145 G C 0.135 175.036 174.900 0.003 0.000 1.074 145 G CA -0.689 44.403 45.100 -0.012 0.000 0.989 145 G HN 0.543 nan 8.290 nan 0.000 0.430 146 L N 2.692 123.919 121.223 0.008 0.000 2.477 146 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 146 L C 0.504 177.378 176.870 0.007 0.000 1.157 146 L CA 0.109 54.959 54.840 0.016 0.000 0.889 146 L CB 0.261 42.334 42.059 0.023 0.000 1.158 146 L HN 0.318 nan 8.230 nan 0.000 0.473 147 T N 1.080 115.637 114.554 0.006 0.000 2.859 147 T HA 0.161 4.511 4.350 -0.000 0.000 0.281 147 T C 0.928 175.627 174.700 -0.002 0.000 1.005 147 T CA -0.643 61.458 62.100 0.001 0.000 1.025 147 T CB 1.698 70.566 68.868 0.000 0.000 0.977 147 T HN 0.652 nan 8.240 nan 0.000 0.458 148 E N 1.649 121.846 120.200 -0.004 0.000 2.448 148 E HA -0.222 4.127 4.350 -0.000 0.000 0.203 148 E C 1.525 178.119 176.600 -0.009 0.000 1.046 148 E CA 1.099 57.495 56.400 -0.008 0.000 0.871 148 E CB -0.010 29.685 29.700 -0.009 0.000 0.790 148 E HN 0.719 nan 8.360 nan 0.000 0.545 149 E N 1.450 121.646 120.200 -0.007 0.000 2.166 149 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 149 E C 0.674 177.269 176.600 -0.008 0.000 0.967 149 E CA 1.188 57.583 56.400 -0.008 0.000 0.840 149 E CB -0.068 29.629 29.700 -0.006 0.000 0.795 149 E HN 0.497 nan 8.360 nan 0.000 0.470 150 N N 0.320 119.018 118.700 -0.003 0.000 2.205 150 N HA -0.026 4.714 4.740 -0.000 0.000 0.201 150 N C 1.724 177.234 175.510 -0.000 0.000 1.128 150 N CA 0.765 53.814 53.050 -0.001 0.000 0.867 150 N CB 0.328 38.819 38.487 0.006 0.000 0.996 150 N HN 0.054 nan 8.380 nan 0.000 0.503 151 V N -1.885 118.027 119.914 -0.003 0.000 2.261 151 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 151 V C 2.044 178.128 176.094 -0.016 0.000 1.047 151 V CA 1.347 63.645 62.300 -0.004 0.000 1.015 151 V CB -1.102 30.716 31.823 -0.007 0.000 0.642 151 V HN 0.129 nan 8.190 nan 0.000 0.446 152 V N 1.991 121.890 119.914 -0.025 0.000 2.250 152 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 152 V C 2.930 179.000 176.094 -0.040 0.000 1.060 152 V CA 2.667 64.944 62.300 -0.039 0.000 1.030 152 V CB -1.819 29.979 31.823 -0.041 0.000 0.643 152 V HN 0.671 nan 8.190 nan 0.000 0.445 153 G N -0.614 108.168 108.800 -0.030 0.000 2.480 153 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 153 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 153 G C 1.665 176.546 174.900 -0.031 0.000 1.200 153 G CA 1.035 46.117 45.100 -0.029 0.000 0.782 153 G HN 0.353 nan 8.290 nan 0.000 0.554 154 K N 0.064 120.453 120.400 -0.018 0.000 2.152 154 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 154 K C 2.465 179.045 176.600 -0.035 0.000 1.048 154 K CA 0.975 57.251 56.287 -0.018 0.000 0.933 154 K CB -0.502 32.009 32.500 0.019 0.000 0.721 154 K HN 0.329 nan 8.250 nan 0.000 0.447 155 L N 1.772 122.974 121.223 -0.035 0.000 1.961 155 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 155 L C 2.229 179.059 176.870 -0.067 0.000 1.072 155 L CA 1.796 56.607 54.840 -0.048 0.000 0.749 155 L CB -0.942 41.085 42.059 -0.053 0.000 0.889 155 L HN 0.199 nan 8.230 nan 0.000 0.432 156 Q N -0.436 119.319 119.800 -0.076 0.000 2.096 156 Q HA -0.322 4.018 4.340 -0.000 0.000 0.208 156 Q C 2.174 178.133 176.000 -0.067 0.000 0.993 156 Q CA 2.135 57.885 55.803 -0.089 0.000 0.862 156 Q CB -0.470 28.219 28.738 -0.082 0.000 0.915 156 Q HN 0.710 nan 8.270 nan 0.000 0.416 157 E N 0.741 120.904 120.200 -0.061 0.000 2.171 157 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 157 E C 1.853 178.416 176.600 -0.062 0.000 0.997 157 E CA 1.009 57.372 56.400 -0.062 0.000 0.810 157 E CB -0.050 29.609 29.700 -0.068 0.000 0.738 157 E HN 0.397 nan 8.360 nan 0.000 0.467 158 I N 0.456 120.991 120.570 -0.059 0.000 2.233 158 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 158 I C 2.412 178.532 176.117 0.005 0.000 1.093 158 I CA 0.664 61.936 61.300 -0.046 0.000 1.380 158 I CB -0.224 37.751 38.000 -0.042 0.000 1.067 158 I HN 0.195 nan 8.210 nan 0.000 0.413 159 L N 0.039 121.267 121.223 0.009 0.000 2.081 159 L HA -0.319 4.021 4.340 -0.000 0.000 0.212 159 L C 2.780 179.780 176.870 0.215 0.000 1.080 159 L CA 1.207 56.102 54.840 0.093 0.000 0.754 159 L CB -0.634 41.353 42.059 -0.119 0.000 0.893 159 L HN 0.473 nan 8.230 nan 0.000 0.433 160 C N 0.385 119.739 119.300 0.090 0.000 2.432 160 C HA -0.146 4.314 4.460 -0.000 0.000 0.280 160 C C 1.668 176.673 174.990 0.026 0.000 1.353 160 C CA 0.824 59.880 59.018 0.065 0.000 1.766 160 C CB -1.038 26.686 27.740 -0.027 0.000 1.924 160 C HN 0.472 nan 8.230 nan 0.000 0.509 161 D N -0.153 120.259 120.400 0.020 0.000 2.344 161 D HA 0.093 4.732 4.640 -0.000 0.000 0.242 161 D C 1.391 177.700 176.300 0.016 0.000 1.159 161 D CA 0.516 54.513 54.000 -0.005 0.000 0.859 161 D CB -0.005 40.778 40.800 -0.029 0.000 0.925 161 D HN 0.551 nan 8.370 nan 0.000 0.510 162 M N -0.632 118.999 119.600 0.052 0.000 2.304 162 M HA 0.181 4.661 4.480 -0.000 0.000 0.281 162 M C -0.353 175.929 176.300 -0.030 0.000 1.014 162 M CA -0.210 55.104 55.300 0.024 0.000 1.054 162 M CB 1.167 33.809 32.600 0.070 0.000 1.551 162 M HN -0.080 nan 8.290 nan 0.000 0.548 163 L N 2.202 123.426 121.223 0.002 0.000 2.325 163 L HA 0.508 4.847 4.340 -0.000 0.000 0.278 163 L C -1.915 174.983 176.870 0.046 0.000 1.023 163 L CA -1.949 52.907 54.840 0.027 0.000 0.811 163 L CB 0.813 42.924 42.059 0.087 0.000 1.249 163 L HN -0.115 nan 8.230 nan 0.000 0.431 164 P HA -0.022 nan 4.420 nan 0.000 0.266 164 P C -0.461 176.875 177.300 0.060 0.000 1.180 164 P CA -0.015 63.187 63.100 0.170 0.000 0.765 164 P CB 0.201 32.075 31.700 0.289 0.000 0.806 165 S N 1.487 117.198 115.700 0.018 0.000 2.558 165 S HA 0.072 4.542 4.470 -0.000 0.000 0.287 165 S C 1.817 176.370 174.600 -0.078 0.000 1.321 165 S CA 0.157 58.323 58.200 -0.058 0.000 1.048 165 S CB 0.259 63.452 63.200 -0.012 0.000 0.844 165 S HN 0.627 nan 8.310 nan 0.000 0.512 166 A N 2.165 124.879 122.820 -0.177 0.000 2.076 166 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 166 A C 1.948 179.571 177.584 0.065 0.000 1.160 166 A CA 1.617 53.573 52.037 -0.133 0.000 0.653 166 A CB -0.588 18.330 19.000 -0.136 0.000 0.801 166 A HN 0.959 nan 8.150 nan 0.000 0.455 167 D N -0.664 119.765 120.400 0.048 0.000 2.264 167 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 167 D C 1.430 177.788 176.300 0.097 0.000 0.966 167 D CA 1.303 55.339 54.000 0.059 0.000 0.864 167 D CB -0.165 40.653 40.800 0.030 0.000 0.933 167 D HN 0.265 nan 8.370 nan 0.000 0.499 168 K N -0.904 119.596 120.400 0.166 0.000 2.404 168 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 168 K C -0.635 176.122 176.600 0.263 0.000 1.023 168 K CA -0.178 56.218 56.287 0.183 0.000 1.094 168 K CB 0.064 32.683 32.500 0.197 0.000 0.841 168 K HN 0.068 nan 8.250 nan 0.000 0.523 169 W N 0.880 122.157 121.300 -0.040 0.000 2.647 169 W HA 0.391 5.051 4.660 -0.000 0.000 0.353 169 W C -0.313 176.169 176.519 -0.062 0.000 1.080 169 W CA -0.739 56.578 57.345 -0.046 0.000 1.208 169 W CB 0.906 30.348 29.460 -0.030 0.000 1.396 169 W HN -0.035 nan 8.180 nan 0.000 0.573 170 Q N 0.870 120.703 119.800 0.055 0.000 2.449 170 Q HA -0.244 4.095 4.340 -0.000 0.000 0.351 170 Q C -0.628 175.348 176.000 -0.039 0.000 1.456 170 Q CA 0.616 56.392 55.803 -0.046 0.000 0.951 170 Q CB -0.798 27.965 28.738 0.041 0.000 1.153 170 Q HN 0.556 nan 8.270 nan 0.000 0.341 171 E N 2.609 122.762 120.200 -0.079 0.000 2.028 171 E HA 0.211 4.561 4.350 -0.000 0.000 0.266 171 E C -1.910 174.742 176.600 0.086 0.000 0.962 171 E CA -1.915 54.477 56.400 -0.013 0.000 0.784 171 E CB 0.824 30.477 29.700 -0.078 0.000 1.114 171 E HN 0.223 nan 8.360 nan 0.000 0.414 172 P HA -0.064 nan 4.420 nan 0.000 0.267 172 P C -0.052 177.413 177.300 0.275 0.000 1.201 172 P CA 0.270 63.503 63.100 0.222 0.000 0.775 172 P CB 0.786 32.605 31.700 0.198 0.000 0.854 173 I N 3.083 123.827 120.570 0.290 0.000 2.573 173 I HA -0.051 4.119 4.170 -0.000 0.000 0.295 173 I C 1.683 177.820 176.117 0.034 0.000 1.141 173 I CA 0.425 61.812 61.300 0.145 0.000 1.364 173 I CB -0.575 37.457 38.000 0.053 0.000 1.447 173 I HN 0.511 nan 8.210 nan 0.000 0.571 174 H N 3.494 122.554 119.070 -0.018 0.000 3.058 174 H HA 0.262 4.818 4.556 -0.000 0.000 0.258 174 H C 0.791 176.107 175.328 -0.021 0.000 1.015 174 H CA 0.131 56.188 56.048 0.015 0.000 1.210 174 H CB 0.937 30.729 29.762 0.051 0.000 1.481 174 H HN 0.463 nan 8.280 nan 0.000 0.492 175 S N 0.227 115.954 115.700 0.044 0.000 2.686 175 S HA 0.138 4.608 4.470 -0.000 0.000 0.270 175 S C 1.443 175.990 174.600 -0.088 0.000 1.194 175 S CA -0.424 57.797 58.200 0.035 0.000 0.990 175 S CB 2.274 65.510 63.200 0.060 0.000 1.029 175 S HN 0.352 nan 8.310 nan 0.000 0.560 176 K N -0.513 119.869 120.400 -0.031 0.000 2.190 176 K HA 0.095 4.415 4.320 -0.000 0.000 0.202 176 K C -0.496 175.878 176.600 -0.377 0.000 1.045 176 K CA 0.647 56.825 56.287 -0.181 0.000 0.976 176 K CB -0.084 32.293 32.500 -0.205 0.000 0.849 176 K HN 0.601 nan 8.250 nan 0.000 0.468 177 Y N 2.539 122.838 120.300 -0.001 0.000 2.821 177 Y HA 0.240 4.790 4.550 -0.000 0.000 0.331 177 Y C -0.351 175.534 175.900 -0.024 0.000 1.251 177 Y CA -0.877 57.228 58.100 0.009 0.000 1.494 177 Y CB 0.293 38.810 38.460 0.094 0.000 1.493 177 Y HN -0.029 nan 8.280 nan 0.000 0.496 178 I N 3.612 124.125 120.570 -0.094 0.000 2.452 178 I HA 0.123 4.292 4.170 -0.000 0.000 0.287 178 I C 0.205 176.342 176.117 0.033 0.000 1.079 178 I CA -0.267 60.990 61.300 -0.071 0.000 1.387 178 I CB 0.215 37.980 38.000 -0.392 0.000 1.404 178 I HN 0.127 nan 8.210 nan 0.000 0.522 179 V N 7.736 127.737 119.914 0.145 0.000 2.815 179 V HA 0.580 4.700 4.120 -0.000 0.000 0.314 179 V C -0.005 176.099 176.094 0.016 0.000 1.064 179 V CA -0.786 61.599 62.300 0.142 0.000 0.952 179 V CB 2.882 34.861 31.823 0.260 0.000 1.020 179 V HN 0.437 nan 8.190 nan 0.000 0.439 180 L N 4.361 125.564 121.223 -0.035 0.000 2.438 180 L HA 0.699 5.039 4.340 -0.000 0.000 0.270 180 L C -1.404 175.431 176.870 -0.059 0.000 0.972 180 L CA -0.323 54.401 54.840 -0.193 0.000 0.831 180 L CB 1.763 43.742 42.059 -0.133 0.000 1.273 180 L HN 0.738 nan 8.230 nan 0.000 0.405 181 F N 0.446 120.446 119.950 0.082 0.000 2.619 181 F HA 0.999 5.526 4.527 -0.000 0.000 0.308 181 F C 0.031 175.827 175.800 -0.007 0.000 1.097 181 F CA -0.902 57.148 58.000 0.085 0.000 0.953 181 F CB 1.756 40.817 39.000 0.102 0.000 1.287 181 F HN 0.568 nan 8.300 nan 0.000 0.446 182 G N 0.129 109.138 108.800 0.348 0.000 2.335 182 G HA2 0.418 4.378 3.960 -0.000 0.000 0.291 182 G HA3 0.418 4.378 3.960 -0.000 0.000 0.291 182 G C -1.582 173.585 174.900 0.446 0.000 1.261 182 G CA -0.741 44.495 45.100 0.227 0.000 0.871 182 G HN 0.776 nan 8.290 nan 0.000 0.491 183 S N 0.853 116.705 115.700 0.253 0.000 2.558 183 S HA 0.411 4.881 4.470 -0.000 0.000 0.288 183 S C 1.024 175.710 174.600 0.143 0.000 1.318 183 S CA 0.513 58.840 58.200 0.211 0.000 1.056 183 S CB 0.584 63.858 63.200 0.123 0.000 0.853 183 S HN 1.253 nan 8.310 nan 0.000 0.505 184 T N 0.168 114.773 114.554 0.085 0.000 2.937 184 T HA 0.397 4.746 4.350 -0.000 0.000 0.316 184 T C 1.541 176.262 174.700 0.035 0.000 1.079 184 T CA -0.185 61.938 62.100 0.038 0.000 1.131 184 T CB 0.112 68.978 68.868 -0.004 0.000 1.000 184 T HN 1.288 nan 8.240 nan 0.000 0.549 185 G N 1.506 110.320 108.800 0.022 0.000 2.216 185 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.269 185 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.269 185 G C 1.166 176.077 174.900 0.018 0.000 0.981 185 G CA 0.586 45.694 45.100 0.013 0.000 0.658 185 G HN 1.485 nan 8.290 nan 0.000 0.539 186 A N -0.772 122.068 122.820 0.033 0.000 1.930 186 A HA 0.457 4.777 4.320 -0.000 0.000 0.217 186 A C 2.486 180.080 177.584 0.016 0.000 1.175 186 A CA 2.391 54.449 52.037 0.035 0.000 0.627 186 A CB -0.295 18.737 19.000 0.054 0.000 0.815 186 A HN 2.385 nan 8.150 nan 0.000 0.443 187 G N -1.716 107.085 108.800 0.002 0.000 2.215 187 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.187 187 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.187 187 G C 0.657 175.525 174.900 -0.052 0.000 1.039 187 G CA 0.449 45.532 45.100 -0.028 0.000 0.771 187 G HN 0.373 nan 8.290 nan 0.000 0.507 188 K N 0.083 120.463 120.400 -0.033 0.000 1.987 188 K HA -0.104 4.216 4.320 -0.000 0.000 0.216 188 K C 2.583 179.124 176.600 -0.098 0.000 1.051 188 K CA 2.147 58.404 56.287 -0.050 0.000 0.942 188 K CB -0.495 32.012 32.500 0.011 0.000 0.722 188 K HN 0.250 nan 8.250 nan 0.000 0.444 189 T N 0.960 115.460 114.554 -0.089 0.000 2.516 189 T HA -0.203 4.147 4.350 -0.000 0.000 0.261 189 T C 1.956 176.530 174.700 -0.208 0.000 1.130 189 T CA 2.446 64.462 62.100 -0.139 0.000 1.193 189 T CB -0.724 68.078 68.868 -0.109 0.000 0.864 189 T HN 0.346 nan 8.240 nan 0.000 0.410 190 T N 1.558 115.999 114.554 -0.188 0.000 2.792 190 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 190 T C 2.084 176.638 174.700 -0.242 0.000 1.059 190 T CA 1.806 63.772 62.100 -0.223 0.000 1.136 190 T CB -0.752 68.024 68.868 -0.154 0.000 0.846 190 T HN 0.432 nan 8.240 nan 0.000 0.489 191 T N 1.738 116.165 114.554 -0.212 0.000 2.770 191 T HA 0.134 4.484 4.350 -0.000 0.000 0.263 191 T C 1.970 176.488 174.700 -0.303 0.000 1.039 191 T CA 0.581 62.541 62.100 -0.234 0.000 1.142 191 T CB -0.388 68.359 68.868 -0.202 0.000 0.868 191 T HN 0.260 nan 8.240 nan 0.000 0.435 192 L N 0.868 121.909 121.223 -0.304 0.000 2.089 192 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 192 L C 2.965 179.567 176.870 -0.446 0.000 1.079 192 L CA 1.381 56.006 54.840 -0.358 0.000 0.758 192 L CB -0.677 41.169 42.059 -0.356 0.000 0.891 192 L HN 0.279 nan 8.230 nan 0.000 0.433 193 A N 0.183 122.746 122.820 -0.428 0.000 1.917 193 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 193 A C 2.272 179.708 177.584 -0.248 0.000 1.182 193 A CA 2.143 53.922 52.037 -0.429 0.000 0.633 193 A CB -0.355 18.201 19.000 -0.740 0.000 0.819 193 A HN 0.403 nan 8.150 nan 0.000 0.448 194 K N -0.953 119.280 120.400 -0.277 0.000 2.031 194 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 194 K C 1.780 178.200 176.600 -0.299 0.000 1.049 194 K CA 1.132 57.280 56.287 -0.232 0.000 0.939 194 K CB -0.364 32.003 32.500 -0.222 0.000 0.717 194 K HN 0.273 nan 8.250 nan 0.000 0.438 195 L N 1.265 122.241 121.223 -0.412 0.000 2.013 195 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 195 L C 2.405 178.914 176.870 -0.601 0.000 1.073 195 L CA 2.027 56.588 54.840 -0.465 0.000 0.753 195 L CB -1.063 40.750 42.059 -0.409 0.000 0.890 195 L HN 0.205 nan 8.230 nan 0.000 0.432 196 A N -0.743 121.497 122.820 -0.966 0.000 1.832 196 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 196 A C 2.382 179.765 177.584 -0.335 0.000 1.200 196 A CA 1.731 53.163 52.037 -1.007 0.000 0.610 196 A CB -1.212 17.389 19.000 -0.666 0.000 0.842 196 A HN 0.379 nan 8.150 nan 0.000 0.444 197 A N -0.969 121.747 122.820 -0.174 0.000 2.204 197 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 197 A C 1.810 179.336 177.584 -0.096 0.000 1.165 197 A CA 1.671 53.657 52.037 -0.085 0.000 0.671 197 A CB -0.479 18.518 19.000 -0.005 0.000 0.792 197 A HN 0.450 nan 8.150 nan 0.000 0.473 198 I N -2.123 118.376 120.570 -0.118 0.000 3.039 198 I HA 0.002 4.172 4.170 -0.000 0.000 0.270 198 I C 2.363 178.454 176.117 -0.044 0.000 1.150 198 I CA 1.282 62.535 61.300 -0.079 0.000 1.448 198 I CB -1.000 36.954 38.000 -0.077 0.000 1.197 198 I HN 0.340 nan 8.210 nan 0.000 0.450 199 S N 0.561 116.258 115.700 -0.005 0.000 2.500 199 S HA -0.126 4.344 4.470 -0.000 0.000 0.239 199 S C 1.769 176.386 174.600 0.028 0.000 0.989 199 S CA 1.283 59.558 58.200 0.125 0.000 0.951 199 S CB 0.022 63.493 63.200 0.452 0.000 0.759 199 S HN 0.385 nan 8.310 nan 0.000 0.523 200 M N -0.059 119.522 119.600 -0.033 0.000 2.961 200 M HA 0.326 4.806 4.480 -0.000 0.000 0.224 200 M C 0.385 176.633 176.300 -0.086 0.000 1.418 200 M CA 0.608 55.879 55.300 -0.050 0.000 1.341 200 M CB -0.030 32.529 32.600 -0.067 0.000 1.087 200 M HN 0.135 nan 8.290 nan 0.000 0.554 201 L N 1.248 122.415 121.223 -0.093 0.000 2.949 201 L HA 0.028 4.368 4.340 -0.000 0.000 0.263 201 L C 0.661 177.436 176.870 -0.158 0.000 1.190 201 L CA 0.563 55.340 54.840 -0.106 0.000 1.022 201 L CB -0.717 41.296 42.059 -0.076 0.000 1.313 201 L HN 0.630 nan 8.230 nan 0.000 0.413 202 E N -1.522 118.535 120.200 -0.238 0.000 1.920 202 E HA -0.039 4.311 4.350 -0.000 0.000 0.250 202 E C 1.010 177.428 176.600 -0.303 0.000 1.075 202 E CA -0.256 55.979 56.400 -0.276 0.000 1.683 202 E CB 0.165 29.789 29.700 -0.127 0.000 3.768 202 E HN 0.135 nan 8.360 nan 0.000 0.959 203 K N 1.293 121.606 120.400 -0.144 0.000 2.555 203 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 203 K C -0.296 176.295 176.600 -0.016 0.000 1.032 203 K CA 0.554 56.809 56.287 -0.052 0.000 1.004 203 K CB -0.221 32.296 32.500 0.028 0.000 0.804 203 K HN 0.298 nan 8.250 nan 0.000 0.496 204 H N 0.474 119.530 119.070 -0.024 0.000 2.594 204 H HA -0.157 4.399 4.556 -0.000 0.000 0.316 204 H C -0.187 175.104 175.328 -0.061 0.000 1.107 204 H CA 0.760 56.788 56.048 -0.034 0.000 1.133 204 H CB -1.055 28.693 29.762 -0.023 0.000 1.459 204 H HN 0.068 nan 8.280 nan 0.000 0.411 205 K N 0.986 121.383 120.400 -0.005 0.000 2.156 205 K HA 0.356 4.676 4.320 -0.000 0.000 0.250 205 K C 0.770 177.334 176.600 -0.060 0.000 0.955 205 K CA -0.848 55.367 56.287 -0.120 0.000 0.855 205 K CB 1.564 33.815 32.500 -0.415 0.000 1.101 205 K HN 0.156 nan 8.250 nan 0.000 0.434 206 K N 1.904 122.286 120.400 -0.030 0.000 2.416 206 K HA 0.186 4.506 4.320 -0.000 0.000 0.283 206 K C 0.073 176.668 176.600 -0.008 0.000 1.037 206 K CA -0.050 56.300 56.287 0.106 0.000 0.995 206 K CB 0.276 32.964 32.500 0.313 0.000 0.938 206 K HN 0.282 nan 8.250 nan 0.000 0.475 207 I N 1.979 122.452 120.570 -0.162 0.000 2.474 207 I HA 0.534 4.704 4.170 -0.000 0.000 0.294 207 I C -0.061 175.640 176.117 -0.693 0.000 1.005 207 I CA -0.757 60.409 61.300 -0.223 0.000 1.113 207 I CB 1.239 39.173 38.000 -0.109 0.000 1.289 207 I HN 0.715 nan 8.210 nan 0.000 0.436 208 A N 5.538 128.054 122.820 -0.507 0.000 2.587 208 A HA 0.894 5.213 4.320 -0.000 0.000 0.293 208 A C -1.784 175.769 177.584 -0.052 0.000 1.087 208 A CA -0.400 51.171 52.037 -0.776 0.000 0.692 208 A CB 1.913 20.192 19.000 -1.202 0.000 1.291 208 A HN 0.358 nan 8.150 nan 0.000 0.407 209 F N 0.157 119.742 119.950 -0.609 0.000 2.556 209 F HA 0.670 5.197 4.527 -0.000 0.000 0.314 209 F C -0.262 175.372 175.800 -0.276 0.000 1.106 209 F CA -1.482 56.342 58.000 -0.293 0.000 0.911 209 F CB 1.921 40.828 39.000 -0.155 0.000 1.190 209 F HN 0.357 nan 8.300 nan 0.000 0.448 210 I N 3.093 123.663 120.570 -0.000 0.000 2.517 210 I HA 0.218 4.388 4.170 -0.000 0.000 0.280 210 I C -0.046 176.026 176.117 -0.075 0.000 1.061 210 I CA -0.222 61.037 61.300 -0.068 0.000 1.091 210 I CB 1.775 39.615 38.000 -0.266 0.000 1.205 210 I HN 0.472 nan 8.210 nan 0.000 0.459 211 T N 2.633 117.185 114.554 -0.004 0.000 2.801 211 T HA 0.306 4.656 4.350 -0.000 0.000 0.324 211 T C 0.863 175.607 174.700 0.073 0.000 1.088 211 T CA 0.050 62.169 62.100 0.032 0.000 0.975 211 T CB 0.883 69.773 68.868 0.035 0.000 1.316 211 T HN 0.687 nan 8.240 nan 0.000 0.533 212 T N -0.934 113.673 114.554 0.087 0.000 3.418 212 T HA 0.058 4.408 4.350 -0.000 0.000 0.282 212 T C -0.460 174.261 174.700 0.034 0.000 0.863 212 T CA -0.438 61.733 62.100 0.119 0.000 0.823 212 T CB 0.167 69.183 68.868 0.248 0.000 1.239 212 T HN 0.562 nan 8.240 nan 0.000 0.766 213 D N 2.219 122.633 120.400 0.024 0.000 2.344 213 D HA 0.275 4.914 4.640 -0.000 0.000 0.253 213 D C 0.456 176.716 176.300 -0.066 0.000 1.255 213 D CA 0.566 54.572 54.000 0.010 0.000 0.894 213 D CB 1.225 42.038 40.800 0.022 0.000 1.067 213 D HN 0.125 nan 8.370 nan 0.000 0.492 214 T N 2.933 117.436 114.554 -0.086 0.000 2.975 214 T HA -0.064 4.286 4.350 -0.000 0.000 0.257 214 T C 1.179 175.882 174.700 0.004 0.000 1.003 214 T CA -0.164 61.840 62.100 -0.159 0.000 0.932 214 T CB 0.066 68.671 68.868 -0.438 0.000 1.087 214 T HN 0.434 nan 8.240 nan 0.000 0.512 215 Y N 2.337 122.600 120.300 -0.062 0.000 2.365 215 Y HA 0.369 4.919 4.550 -0.000 0.000 0.293 215 Y C 1.039 176.918 175.900 -0.034 0.000 1.119 215 Y CA 0.115 58.194 58.100 -0.036 0.000 1.203 215 Y CB 0.142 38.572 38.460 -0.050 0.000 1.026 215 Y HN -0.101 nan 8.280 nan 0.000 0.549 216 R N 2.719 123.068 120.500 -0.251 0.000 2.347 216 R HA 0.147 4.487 4.340 -0.000 0.000 0.304 216 R C 0.022 176.184 176.300 -0.229 0.000 1.072 216 R CA -0.419 55.490 56.100 -0.317 0.000 0.980 216 R CB 0.066 30.280 30.300 -0.143 0.000 0.986 216 R HN 0.312 nan 8.270 nan 0.000 0.448 217 I N 2.775 123.192 120.570 -0.254 0.000 2.792 217 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 217 I C 0.716 176.780 176.117 -0.089 0.000 1.166 217 I CA 1.038 62.248 61.300 -0.150 0.000 1.375 217 I CB -0.729 37.191 38.000 -0.134 0.000 1.421 217 I HN 0.933 nan 8.210 nan 0.000 0.544 218 A N 4.160 126.946 122.820 -0.057 0.000 3.172 218 A HA -0.213 4.107 4.320 -0.000 0.000 0.263 218 A C 1.890 179.459 177.584 -0.025 0.000 1.215 218 A CA 1.279 53.298 52.037 -0.029 0.000 1.065 218 A CB -2.007 16.979 19.000 -0.024 0.000 1.148 218 A HN 1.687 nan 8.150 nan 0.000 0.904 219 A N -0.721 122.074 122.820 -0.041 0.000 1.917 219 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 219 A C 2.163 179.745 177.584 -0.005 0.000 1.182 219 A CA 2.525 54.544 52.037 -0.029 0.000 0.633 219 A CB -0.756 18.220 19.000 -0.040 0.000 0.819 219 A HN 1.316 nan 8.150 nan 0.000 0.448 220 V N -0.129 119.784 119.914 -0.001 0.000 2.221 220 V HA -0.247 3.873 4.120 -0.000 0.000 0.242 220 V C 2.481 178.598 176.094 0.038 0.000 1.041 220 V CA 2.039 64.353 62.300 0.023 0.000 0.995 220 V CB -0.871 30.967 31.823 0.025 0.000 0.635 220 V HN 0.756 nan 8.190 nan 0.000 0.448 221 E N -0.251 119.968 120.200 0.031 0.000 2.284 221 E HA -0.331 4.019 4.350 -0.000 0.000 0.200 221 E C 2.167 178.788 176.600 0.035 0.000 1.008 221 E CA 1.705 58.125 56.400 0.033 0.000 0.829 221 E CB -0.004 29.711 29.700 0.024 0.000 0.744 221 E HN 0.687 nan 8.360 nan 0.000 0.491 222 Q N -0.336 119.482 119.800 0.030 0.000 2.354 222 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 222 Q C 1.982 178.022 176.000 0.066 0.000 0.933 222 Q CA 0.181 56.004 55.803 0.035 0.000 0.901 222 Q CB 0.240 28.985 28.738 0.012 0.000 1.007 222 Q HN 0.264 nan 8.270 nan 0.000 0.495 223 L N 0.212 121.482 121.223 0.078 0.000 2.249 223 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 223 L C 1.778 178.746 176.870 0.162 0.000 1.090 223 L CA 1.278 56.201 54.840 0.138 0.000 0.802 223 L CB -0.052 42.077 42.059 0.116 0.000 0.947 223 L HN -0.091 nan 8.230 nan 0.000 0.453 224 K N -0.308 120.153 120.400 0.103 0.000 2.360 224 K HA -0.110 4.209 4.320 -0.000 0.000 0.201 224 K C 1.656 178.285 176.600 0.048 0.000 1.046 224 K CA 1.575 57.906 56.287 0.073 0.000 0.940 224 K CB -0.226 32.307 32.500 0.055 0.000 0.748 224 K HN 0.656 nan 8.250 nan 0.000 0.465 225 T N -3.490 111.105 114.554 0.068 0.000 3.037 225 T HA -0.024 4.326 4.350 -0.000 0.000 0.251 225 T C 1.690 176.426 174.700 0.060 0.000 1.079 225 T CA -0.036 62.091 62.100 0.046 0.000 1.067 225 T CB -0.198 68.700 68.868 0.050 0.000 0.948 225 T HN 0.140 nan 8.240 nan 0.000 0.496 226 Y N 2.071 122.382 120.300 0.019 0.000 2.301 226 Y HA 0.515 5.065 4.550 -0.000 0.000 0.295 226 Y C 2.642 178.546 175.900 0.007 0.000 1.119 226 Y CA 0.302 58.419 58.100 0.029 0.000 1.162 226 Y CB -0.643 37.858 38.460 0.069 0.000 1.046 226 Y HN 0.230 nan 8.280 nan 0.000 0.538 227 A N 0.550 123.329 122.820 -0.068 0.000 1.940 227 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 227 A C 2.222 179.547 177.584 -0.432 0.000 1.176 227 A CA 1.989 53.773 52.037 -0.422 0.000 0.631 227 A CB -0.950 17.848 19.000 -0.337 0.000 0.814 227 A HN 0.647 nan 8.150 nan 0.000 0.446 228 E N -0.091 119.959 120.200 -0.251 0.000 2.049 228 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 228 E C 1.959 178.419 176.600 -0.234 0.000 1.007 228 E CA 1.503 57.785 56.400 -0.197 0.000 0.809 228 E CB -0.274 29.361 29.700 -0.108 0.000 0.749 228 E HN 0.636 nan 8.360 nan 0.000 0.450 229 L N 0.147 121.201 121.223 -0.281 0.000 1.990 229 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 229 L C 2.501 179.195 176.870 -0.293 0.000 1.072 229 L CA 0.997 55.677 54.840 -0.265 0.000 0.755 229 L CB -0.365 41.516 42.059 -0.297 0.000 0.889 229 L HN 0.239 nan 8.230 nan 0.000 0.432 230 L N -0.716 120.249 121.223 -0.431 0.000 2.551 230 L HA -0.029 4.311 4.340 -0.000 0.000 0.228 230 L C 0.639 177.333 176.870 -0.293 0.000 1.153 230 L CA 0.801 55.430 54.840 -0.352 0.000 0.851 230 L CB -0.861 40.941 42.059 -0.428 0.000 0.959 230 L HN 0.278 nan 8.230 nan 0.000 0.451 231 Q N -0.877 118.747 119.800 -0.294 0.000 2.449 231 Q HA -0.146 4.194 4.340 -0.000 0.000 0.351 231 Q C -0.176 175.673 176.000 -0.252 0.000 1.456 231 Q CA 0.539 56.208 55.803 -0.225 0.000 0.951 231 Q CB -1.480 27.170 28.738 -0.147 0.000 1.153 231 Q HN 0.475 nan 8.270 nan 0.000 0.341 232 A N 1.358 123.965 122.820 -0.354 0.000 2.569 232 A HA 0.939 5.258 4.320 -0.000 0.000 0.290 232 A C -2.457 174.897 177.584 -0.384 0.000 1.136 232 A CA -1.103 50.690 52.037 -0.407 0.000 0.710 232 A CB 1.323 19.939 19.000 -0.640 0.000 1.303 232 A HN 0.186 nan 8.150 nan 0.000 0.413 233 P HA 0.485 nan 4.420 nan 0.000 0.288 233 P C -0.860 176.299 177.300 -0.235 0.000 1.291 233 P CA -0.173 62.832 63.100 -0.157 0.000 0.766 233 P CB 0.859 32.605 31.700 0.077 0.000 1.242 234 L N -1.253 119.966 121.223 -0.007 0.000 3.688 234 L HA 0.188 4.528 4.340 -0.000 0.000 0.258 234 L C -1.334 175.653 176.870 0.194 0.000 0.993 234 L CA -0.318 54.570 54.840 0.080 0.000 1.283 234 L CB 1.099 43.221 42.059 0.105 0.000 1.960 234 L HN 0.184 nan 8.230 nan 0.000 0.652 235 E N 4.141 124.506 120.200 0.276 0.000 2.109 235 E HA 0.298 4.648 4.350 -0.000 0.000 0.278 235 E C -0.573 176.118 176.600 0.152 0.000 0.954 235 E CA -0.422 56.133 56.400 0.258 0.000 0.779 235 E CB 2.479 32.386 29.700 0.345 0.000 1.093 235 E HN 0.378 nan 8.360 nan 0.000 0.401 236 V N 4.594 124.599 119.914 0.152 0.000 2.276 236 V HA 0.059 4.179 4.120 -0.000 0.000 0.249 236 V C 0.536 176.769 176.094 0.232 0.000 1.160 236 V CA -0.497 61.887 62.300 0.140 0.000 1.042 236 V CB -0.691 31.218 31.823 0.143 0.000 1.224 236 V HN 0.686 nan 8.190 nan 0.000 0.496 237 C N 3.524 122.934 119.300 0.183 0.000 2.470 237 C HA 0.464 4.923 4.460 -0.000 0.000 0.350 237 C C 0.959 176.174 174.990 0.374 0.000 1.341 237 C CA -0.237 58.971 59.018 0.318 0.000 2.440 237 C CB 0.252 28.133 27.740 0.235 0.000 2.295 237 C HN 0.798 nan 8.230 nan 0.000 0.645 238 Y N -0.858 119.525 120.300 0.138 0.000 2.515 238 Y HA 0.225 4.775 4.550 -0.000 0.000 0.267 238 Y C 1.144 177.116 175.900 0.120 0.000 1.058 238 Y CA 0.239 58.414 58.100 0.125 0.000 1.231 238 Y CB -0.194 38.323 38.460 0.095 0.000 1.350 238 Y HN 0.860 nan 8.280 nan 0.000 0.554 239 T N -3.101 111.625 114.554 0.287 0.000 2.816 239 T HA 0.252 4.602 4.350 -0.000 0.000 0.299 239 T C 0.752 175.552 174.700 0.166 0.000 1.230 239 T CA -0.690 61.519 62.100 0.181 0.000 1.007 239 T CB 2.330 71.277 68.868 0.132 0.000 1.289 239 T HN 0.093 nan 8.240 nan 0.000 0.508 240 K N 0.606 121.053 120.400 0.078 0.000 2.113 240 K HA -0.250 4.069 4.320 -0.000 0.000 0.208 240 K C 1.305 177.955 176.600 0.083 0.000 1.047 240 K CA 2.189 58.494 56.287 0.030 0.000 0.928 240 K CB -0.451 32.035 32.500 -0.024 0.000 0.716 240 K HN 0.639 nan 8.250 nan 0.000 0.446 241 E N 1.558 121.805 120.200 0.079 0.000 2.015 241 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 241 E C 2.090 178.753 176.600 0.104 0.000 0.991 241 E CA 1.672 58.115 56.400 0.071 0.000 0.802 241 E CB -0.201 29.529 29.700 0.049 0.000 0.759 241 E HN 0.441 nan 8.360 nan 0.000 0.447 242 E N 0.010 120.287 120.200 0.127 0.000 2.038 242 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 242 E C 1.940 178.649 176.600 0.181 0.000 1.000 242 E CA 1.054 57.537 56.400 0.138 0.000 0.803 242 E CB -0.297 29.504 29.700 0.168 0.000 0.750 242 E HN 0.159 nan 8.360 nan 0.000 0.448 243 F N 1.972 121.968 119.950 0.076 0.000 2.161 243 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 243 F C 2.486 178.312 175.800 0.045 0.000 1.089 243 F CA 1.619 59.664 58.000 0.074 0.000 1.282 243 F CB -0.145 38.878 39.000 0.038 0.000 1.010 243 F HN -0.060 nan 8.300 nan 0.000 0.485 244 Q N 0.452 120.437 119.800 0.309 0.000 2.050 244 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 244 Q C 2.232 178.297 176.000 0.108 0.000 0.980 244 Q CA 2.090 57.998 55.803 0.174 0.000 0.840 244 Q CB -0.458 28.332 28.738 0.086 0.000 0.898 244 Q HN 0.541 nan 8.270 nan 0.000 0.424 245 Q N -0.953 118.890 119.800 0.070 0.000 2.248 245 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 245 Q C 1.805 177.777 176.000 -0.047 0.000 0.984 245 Q CA 1.304 57.112 55.803 0.009 0.000 0.875 245 Q CB -0.233 28.505 28.738 -0.001 0.000 0.910 245 Q HN 0.466 nan 8.270 nan 0.000 0.433 246 A N 0.788 123.598 122.820 -0.018 0.000 2.067 246 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 246 A C 1.787 179.446 177.584 0.124 0.000 1.156 246 A CA 0.841 52.833 52.037 -0.076 0.000 0.683 246 A CB -0.029 19.001 19.000 0.051 0.000 0.808 246 A HN 0.136 nan 8.150 nan 0.000 0.455 247 K N -0.265 120.258 120.400 0.205 0.000 1.991 247 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 247 K C 1.902 178.674 176.600 0.287 0.000 1.045 247 K CA 1.602 58.109 56.287 0.366 0.000 0.937 247 K CB -0.180 32.392 32.500 0.120 0.000 0.720 247 K HN 0.393 nan 8.250 nan 0.000 0.438 248 E N 1.194 121.470 120.200 0.126 0.000 2.153 248 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 248 E C 1.760 178.371 176.600 0.019 0.000 0.988 248 E CA 0.701 57.145 56.400 0.075 0.000 0.811 248 E CB -0.160 29.557 29.700 0.029 0.000 0.746 248 E HN 0.125 nan 8.360 nan 0.000 0.466 249 L N -0.454 120.723 121.223 -0.077 0.000 1.988 249 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 249 L C 1.410 178.199 176.870 -0.135 0.000 1.071 249 L CA 1.766 56.469 54.840 -0.228 0.000 0.744 249 L CB -0.451 41.290 42.059 -0.531 0.000 0.893 249 L HN 0.026 nan 8.230 nan 0.000 0.433 250 F N 0.231 120.293 119.950 0.187 0.000 2.797 250 F HA 0.145 4.672 4.527 -0.000 0.000 0.302 250 F C 2.490 178.419 175.800 0.215 0.000 1.130 250 F CA 0.489 58.682 58.000 0.322 0.000 1.387 250 F CB -1.449 37.767 39.000 0.360 0.000 1.107 250 F HN 0.287 nan 8.300 nan 0.000 0.577 251 S N -0.656 115.210 115.700 0.276 0.000 2.507 251 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 251 S C 1.541 176.197 174.600 0.094 0.000 0.988 251 S CA 0.800 59.125 58.200 0.208 0.000 0.944 251 S CB -0.319 63.005 63.200 0.207 0.000 0.762 251 S HN 0.365 nan 8.310 nan 0.000 0.526 252 E N 0.454 120.655 120.200 0.002 0.000 2.285 252 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 252 E C -0.112 176.412 176.600 -0.126 0.000 0.997 252 E CA 0.380 56.713 56.400 -0.113 0.000 0.845 252 E CB -0.396 29.159 29.700 -0.243 0.000 0.782 252 E HN 0.641 nan 8.360 nan 0.000 0.491 253 Y N 1.583 121.919 120.300 0.059 0.000 2.295 253 Y HA 0.048 4.598 4.550 -0.000 0.000 0.331 253 Y C 1.640 177.530 175.900 -0.017 0.000 1.311 253 Y CA -0.232 57.879 58.100 0.019 0.000 1.430 253 Y CB 0.540 39.015 38.460 0.024 0.000 1.339 253 Y HN -0.198 nan 8.280 nan 0.000 0.552 254 D N -1.115 119.387 120.400 0.170 0.000 2.355 254 D HA -0.015 4.625 4.640 -0.000 0.000 0.233 254 D C -0.234 176.169 176.300 0.171 0.000 0.997 254 D CA 1.140 55.185 54.000 0.075 0.000 0.920 254 D CB -0.037 40.704 40.800 -0.098 0.000 1.063 254 D HN 0.558 nan 8.370 nan 0.000 0.465 255 H N -0.215 118.815 119.070 -0.066 0.000 2.481 255 H HA 0.511 5.067 4.556 -0.000 0.000 0.333 255 H C -0.830 174.315 175.328 -0.304 0.000 1.066 255 H CA -0.779 55.120 56.048 -0.248 0.000 1.209 255 H CB 2.323 31.946 29.762 -0.232 0.000 1.445 255 H HN -0.249 nan 8.280 nan 0.000 0.488 256 V N 4.966 124.673 119.914 -0.345 0.000 2.325 256 V HA 0.151 4.271 4.120 -0.000 0.000 0.280 256 V C -0.562 175.342 176.094 -0.316 0.000 1.016 256 V CA -0.712 61.429 62.300 -0.264 0.000 0.818 256 V CB -0.068 31.578 31.823 -0.296 0.000 1.019 256 V HN 0.557 nan 8.190 nan 0.000 0.434 257 F N 3.417 123.328 119.950 -0.064 0.000 2.438 257 F HA 0.509 5.036 4.527 -0.000 0.000 0.356 257 F C 0.358 176.046 175.800 -0.188 0.000 1.099 257 F CA -0.403 57.499 58.000 -0.165 0.000 1.185 257 F CB 1.373 40.181 39.000 -0.320 0.000 1.115 257 F HN 0.182 nan 8.300 nan 0.000 0.526 258 V N 3.155 123.085 119.914 0.027 0.000 2.376 258 V HA 0.202 4.322 4.120 -0.000 0.000 0.287 258 V C -0.506 175.628 176.094 0.067 0.000 1.015 258 V CA -0.854 61.486 62.300 0.065 0.000 0.834 258 V CB 1.521 33.481 31.823 0.229 0.000 1.001 258 V HN 0.720 nan 8.190 nan 0.000 0.428 259 D N 3.781 124.189 120.400 0.014 0.000 2.294 259 D HA 0.737 5.377 4.640 -0.000 0.000 0.250 259 D C 0.213 176.588 176.300 0.125 0.000 1.058 259 D CA 0.104 54.124 54.000 0.033 0.000 0.950 259 D CB 1.870 42.646 40.800 -0.040 0.000 1.158 259 D HN 0.675 nan 8.370 nan 0.000 0.453 260 T N -1.131 113.518 114.554 0.159 0.000 2.716 260 T HA 0.733 5.082 4.350 -0.000 0.000 0.286 260 T C -0.389 174.421 174.700 0.183 0.000 1.052 260 T CA -0.913 61.314 62.100 0.211 0.000 1.024 260 T CB 0.677 69.738 68.868 0.321 0.000 1.349 260 T HN 0.527 nan 8.240 nan 0.000 0.525 261 A N -0.207 122.728 122.820 0.192 0.000 2.371 261 A HA 0.673 4.993 4.320 -0.000 0.000 0.257 261 A C 0.749 178.430 177.584 0.161 0.000 1.089 261 A CA -0.219 51.900 52.037 0.137 0.000 0.794 261 A CB -0.367 18.690 19.000 0.095 0.000 1.029 261 A HN 1.327 nan 8.150 nan 0.000 0.488 262 G N 2.309 111.148 108.800 0.065 0.000 2.475 262 G HA2 0.518 4.477 3.960 -0.000 0.000 0.322 262 G HA3 0.518 4.477 3.960 -0.000 0.000 0.322 262 G C -0.017 174.751 174.900 -0.220 0.000 1.044 262 G CA -0.518 44.593 45.100 0.018 0.000 1.047 262 G HN 0.590 nan 8.290 nan 0.000 0.436 263 R N 1.640 121.763 120.500 -0.628 0.000 2.854 263 R HA 0.295 4.635 4.340 -0.000 0.000 0.271 263 R C -0.320 175.448 176.300 -0.885 0.000 0.996 263 R CA -1.115 54.453 56.100 -0.885 0.000 0.961 263 R CB 1.292 30.784 30.300 -1.347 0.000 1.182 263 R HN 0.566 nan 8.270 nan 0.000 0.479 264 N N 2.333 120.751 118.700 -0.470 0.000 2.454 264 N HA -0.053 4.687 4.740 -0.000 0.000 0.285 264 N C -0.345 175.109 175.510 -0.094 0.000 1.233 264 N CA 0.126 53.067 53.050 -0.182 0.000 1.036 264 N CB -0.016 38.444 38.487 -0.045 0.000 1.423 264 N HN 0.352 nan 8.380 nan 0.000 0.495 265 F N 1.467 121.531 119.950 0.191 0.000 2.708 265 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 265 F C 1.625 177.563 175.800 0.230 0.000 1.289 265 F CA 0.407 58.570 58.000 0.271 0.000 1.444 265 F CB -0.233 39.056 39.000 0.481 0.000 1.086 265 F HN 0.344 nan 8.300 nan 0.000 0.528 266 K N 1.598 122.154 120.400 0.261 0.000 3.016 266 K HA 0.216 4.536 4.320 -0.000 0.000 0.226 266 K C -1.118 175.566 176.600 0.140 0.000 1.245 266 K CA -0.076 56.331 56.287 0.200 0.000 1.174 266 K CB -0.104 32.492 32.500 0.161 0.000 1.572 266 K HN 0.209 nan 8.250 nan 0.000 0.462 267 D N 0.648 121.130 120.400 0.136 0.000 2.145 267 D HA 0.001 4.641 4.640 -0.000 0.000 0.157 267 D C -2.295 174.025 176.300 0.033 0.000 1.106 267 D CA -0.821 53.217 54.000 0.063 0.000 0.890 267 D CB 1.304 42.130 40.800 0.045 0.000 3.058 267 D HN 0.036 nan 8.370 nan 0.000 0.495 268 P HA -0.206 nan 4.420 nan 0.000 0.229 268 P C 0.876 178.118 177.300 -0.096 0.000 1.147 268 P CA 0.931 64.000 63.100 -0.052 0.000 0.766 268 P CB 0.416 32.080 31.700 -0.060 0.000 0.775 269 Q N -0.501 119.208 119.800 -0.151 0.000 1.890 269 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 269 Q C 2.015 177.837 176.000 -0.297 0.000 0.982 269 Q CA 1.462 57.072 55.803 -0.322 0.000 0.856 269 Q CB -0.633 27.742 28.738 -0.605 0.000 0.915 269 Q HN 0.294 nan 8.270 nan 0.000 0.427 270 Y N 0.046 120.344 120.300 -0.004 0.000 2.569 270 Y HA -0.150 4.400 4.550 -0.000 0.000 0.293 270 Y C 1.871 177.842 175.900 0.117 0.000 1.144 270 Y CA 0.264 58.394 58.100 0.049 0.000 1.321 270 Y CB -0.206 38.244 38.460 -0.015 0.000 0.982 270 Y HN 0.184 nan 8.280 nan 0.000 0.558 271 I N 0.122 120.768 120.570 0.127 0.000 2.162 271 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 271 I C 2.027 178.062 176.117 -0.137 0.000 1.076 271 I CA 1.452 62.716 61.300 -0.061 0.000 1.353 271 I CB -0.577 37.360 38.000 -0.105 0.000 1.063 271 I HN 0.126 nan 8.210 nan 0.000 0.408 272 D N -0.073 120.265 120.400 -0.103 0.000 2.117 272 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 272 D C 2.006 178.267 176.300 -0.065 0.000 0.982 272 D CA 1.112 55.051 54.000 -0.101 0.000 0.828 272 D CB -0.239 40.506 40.800 -0.091 0.000 0.967 272 D HN 0.458 nan 8.370 nan 0.000 0.464 273 E N 0.663 120.844 120.200 -0.031 0.000 2.035 273 E HA -0.234 4.116 4.350 -0.000 0.000 0.204 273 E C 2.174 178.796 176.600 0.037 0.000 1.025 273 E CA 0.954 57.366 56.400 0.020 0.000 0.835 273 E CB -0.221 29.529 29.700 0.083 0.000 0.764 273 E HN 0.054 nan 8.360 nan 0.000 0.457 274 L N 1.313 122.575 121.223 0.065 0.000 2.197 274 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 274 L C 1.913 178.796 176.870 0.021 0.000 1.095 274 L CA 1.914 56.773 54.840 0.033 0.000 0.764 274 L CB -0.274 41.750 42.059 -0.057 0.000 0.897 274 L HN 0.102 nan 8.230 nan 0.000 0.436 275 K N -1.057 119.334 120.400 -0.016 0.000 2.228 275 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 275 K C 1.829 178.435 176.600 0.011 0.000 1.051 275 K CA 0.892 57.202 56.287 0.038 0.000 0.960 275 K CB 0.001 32.458 32.500 -0.072 0.000 0.743 275 K HN 0.375 nan 8.250 nan 0.000 0.458 276 E N 0.485 120.672 120.200 -0.021 0.000 2.033 276 E HA -0.080 4.270 4.350 -0.000 0.000 0.189 276 E C 2.039 178.603 176.600 -0.059 0.000 0.979 276 E CA 1.274 57.655 56.400 -0.032 0.000 0.802 276 E CB -0.480 29.211 29.700 -0.016 0.000 0.763 276 E HN 0.177 nan 8.360 nan 0.000 0.449 277 T N 1.458 115.979 114.554 -0.055 0.000 2.881 277 T HA -0.004 4.346 4.350 -0.000 0.000 0.270 277 T C 1.207 175.709 174.700 -0.330 0.000 1.068 277 T CA 0.762 62.813 62.100 -0.081 0.000 1.131 277 T CB 0.064 68.938 68.868 0.011 0.000 0.871 277 T HN 0.014 nan 8.240 nan 0.000 0.479 278 I N 1.799 122.112 120.570 -0.429 0.000 2.509 278 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 278 I C -1.622 174.182 176.117 -0.523 0.000 1.020 278 I CA -2.573 58.241 61.300 -0.810 0.000 1.088 278 I CB 2.853 40.188 38.000 -1.108 0.000 1.267 278 I HN -0.193 nan 8.210 nan 0.000 0.430 279 P HA -0.057 nan 4.420 nan 0.000 0.218 279 P C 0.029 177.299 177.300 -0.049 0.000 1.152 279 P CA 0.743 63.713 63.100 -0.215 0.000 0.826 279 P CB 0.281 31.856 31.700 -0.209 0.000 0.790 280 F N 0.900 120.759 119.950 -0.150 0.000 2.086 280 F HA -0.196 4.331 4.527 -0.000 0.000 0.393 280 F C 0.992 176.751 175.800 -0.068 0.000 1.154 280 F CA 0.866 58.813 58.000 -0.088 0.000 1.298 280 F CB -1.216 37.732 39.000 -0.088 0.000 2.015 280 F HN 0.265 nan 8.300 nan 0.000 0.739 281 E N 0.405 120.675 120.200 0.117 0.000 1.980 281 E HA 0.409 4.759 4.350 -0.000 0.000 0.139 281 E C 0.502 177.142 176.600 0.067 0.000 1.408 281 E CA 0.044 56.484 56.400 0.067 0.000 0.911 281 E CB 0.154 29.865 29.700 0.019 0.000 2.060 281 E HN 0.073 nan 8.360 nan 0.000 0.556 282 S N 0.558 116.287 115.700 0.049 0.000 2.447 282 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 282 S C 1.812 176.463 174.600 0.086 0.000 1.006 282 S CA 1.614 59.848 58.200 0.056 0.000 0.957 282 S CB -0.315 62.912 63.200 0.045 0.000 0.773 282 S HN 0.553 nan 8.310 nan 0.000 0.507 283 S N 0.701 116.467 115.700 0.110 0.000 2.470 283 S HA 0.271 4.741 4.470 -0.000 0.000 0.222 283 S C 0.582 175.329 174.600 0.245 0.000 1.024 283 S CA -0.220 58.101 58.200 0.201 0.000 0.931 283 S CB -0.372 62.999 63.200 0.286 0.000 0.791 283 S HN 0.352 nan 8.310 nan 0.000 0.513 284 I N 2.182 122.858 120.570 0.177 0.000 2.474 284 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 284 I C 0.074 176.284 176.117 0.154 0.000 1.048 284 I CA -0.195 61.220 61.300 0.192 0.000 1.383 284 I CB 1.258 39.333 38.000 0.124 0.000 1.412 284 I HN 0.294 nan 8.210 nan 0.000 0.531 285 Q N 6.259 126.143 119.800 0.141 0.000 2.394 285 Q HA 0.342 4.682 4.340 -0.000 0.000 0.261 285 Q C -1.106 174.955 176.000 0.100 0.000 1.023 285 Q CA -0.595 55.244 55.803 0.060 0.000 0.720 285 Q CB 1.331 30.097 28.738 0.047 0.000 1.241 285 Q HN 0.790 nan 8.270 nan 0.000 0.483 286 S N 2.540 118.273 115.700 0.054 0.000 2.549 286 S HA 0.750 5.220 4.470 -0.000 0.000 0.297 286 S C -0.675 173.807 174.600 -0.197 0.000 1.115 286 S CA -0.557 57.700 58.200 0.096 0.000 1.059 286 S CB 0.864 64.259 63.200 0.325 0.000 1.046 286 S HN 0.378 nan 8.310 nan 0.000 0.506 287 F N 0.870 120.616 119.950 -0.341 0.000 2.508 287 F HA 0.613 5.140 4.527 -0.000 0.000 0.325 287 F C -0.317 175.115 175.800 -0.613 0.000 1.090 287 F CA -1.410 56.363 58.000 -0.378 0.000 0.945 287 F CB 1.513 40.377 39.000 -0.226 0.000 1.156 287 F HN 0.504 nan 8.300 nan 0.000 0.463 288 L N 3.354 124.359 121.223 -0.364 0.000 2.275 288 L HA 0.686 5.026 4.340 -0.000 0.000 0.288 288 L C -0.932 175.789 176.870 -0.249 0.000 1.046 288 L CA -0.548 54.056 54.840 -0.392 0.000 0.805 288 L CB 1.209 43.025 42.059 -0.405 0.000 1.193 288 L HN 0.374 nan 8.230 nan 0.000 0.426 289 V N 6.809 126.595 119.914 -0.213 0.000 2.347 289 V HA 0.519 4.639 4.120 -0.000 0.000 0.280 289 V C -0.152 175.898 176.094 -0.074 0.000 1.021 289 V CA -0.404 61.810 62.300 -0.142 0.000 0.847 289 V CB 1.150 32.913 31.823 -0.099 0.000 0.990 289 V HN 0.614 nan 8.190 nan 0.000 0.444 290 L N 3.149 124.337 121.223 -0.059 0.000 2.257 290 L HA 0.699 5.039 4.340 -0.000 0.000 0.257 290 L C 0.095 177.062 176.870 0.162 0.000 1.033 290 L CA -0.272 54.608 54.840 0.068 0.000 0.835 290 L CB 2.133 44.267 42.059 0.126 0.000 1.398 290 L HN 0.567 nan 8.230 nan 0.000 0.429 291 S N -0.468 115.327 115.700 0.159 0.000 2.509 291 S HA 0.701 5.171 4.470 -0.000 0.000 0.297 291 S C 0.382 175.069 174.600 0.145 0.000 1.118 291 S CA -0.183 58.104 58.200 0.146 0.000 1.074 291 S CB 1.469 64.721 63.200 0.085 0.000 1.038 291 S HN 0.703 nan 8.310 nan 0.000 0.498 292 A N 3.602 126.495 122.820 0.121 0.000 2.346 292 A HA 0.286 4.606 4.320 -0.000 0.000 0.242 292 A C 1.070 178.678 177.584 0.039 0.000 1.323 292 A CA 0.161 52.228 52.037 0.052 0.000 0.940 292 A CB -0.726 18.298 19.000 0.040 0.000 0.943 292 A HN 0.784 nan 8.150 nan 0.000 0.501 293 T N -0.713 113.870 114.554 0.048 0.000 2.958 293 T HA 0.395 4.745 4.350 -0.000 0.000 0.256 293 T C 0.927 175.648 174.700 0.036 0.000 0.983 293 T CA 0.517 62.639 62.100 0.036 0.000 0.924 293 T CB 0.232 69.120 68.868 0.033 0.000 1.136 293 T HN 0.525 nan 8.240 nan 0.000 0.506 294 A N 2.083 124.930 122.820 0.045 0.000 2.388 294 A HA 0.471 4.791 4.320 -0.000 0.000 0.257 294 A C 0.176 177.783 177.584 0.038 0.000 1.095 294 A CA -0.248 51.812 52.037 0.039 0.000 0.791 294 A CB 0.244 19.272 19.000 0.046 0.000 1.029 294 A HN 0.332 nan 8.150 nan 0.000 0.489 295 K N 0.851 121.266 120.400 0.025 0.000 2.355 295 K HA 0.024 4.344 4.320 -0.000 0.000 0.270 295 K C 0.552 177.178 176.600 0.042 0.000 1.003 295 K CA 0.115 56.425 56.287 0.038 0.000 0.957 295 K CB 0.375 32.884 32.500 0.014 0.000 0.939 295 K HN 0.775 nan 8.250 nan 0.000 0.482 296 Y N 2.395 122.689 120.300 -0.010 0.000 2.145 296 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 296 Y C 2.103 177.991 175.900 -0.020 0.000 1.145 296 Y CA 1.961 60.056 58.100 -0.007 0.000 1.148 296 Y CB -0.061 38.402 38.460 0.005 0.000 0.981 296 Y HN 0.730 nan 8.280 nan 0.000 0.507 297 E N 0.682 120.780 120.200 -0.170 0.000 2.097 297 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 297 E C 1.714 178.063 176.600 -0.419 0.000 1.000 297 E CA 1.959 58.187 56.400 -0.286 0.000 0.804 297 E CB -0.415 29.233 29.700 -0.086 0.000 0.740 297 E HN 0.596 nan 8.360 nan 0.000 0.454 298 D N -0.568 119.656 120.400 -0.292 0.000 2.078 298 D HA -0.160 4.479 4.640 -0.000 0.000 0.193 298 D C 2.058 178.220 176.300 -0.230 0.000 0.990 298 D CA 1.250 55.082 54.000 -0.280 0.000 0.827 298 D CB -0.442 40.282 40.800 -0.126 0.000 0.975 298 D HN 0.256 nan 8.370 nan 0.000 0.451 299 M N 0.631 120.132 119.600 -0.165 0.000 2.143 299 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 299 M C 2.133 178.359 176.300 -0.123 0.000 1.071 299 M CA 1.363 56.603 55.300 -0.099 0.000 1.088 299 M CB -0.305 32.260 32.600 -0.059 0.000 1.360 299 M HN 0.010 nan 8.290 nan 0.000 0.404 300 K N 0.188 120.408 120.400 -0.301 0.000 2.001 300 K HA -0.250 4.070 4.320 -0.000 0.000 0.223 300 K C 1.587 178.221 176.600 0.056 0.000 1.055 300 K CA 2.207 58.369 56.287 -0.209 0.000 0.965 300 K CB -0.434 31.880 32.500 -0.309 0.000 0.730 300 K HN 0.513 nan 8.250 nan 0.000 0.449 301 H N 0.865 119.897 119.070 -0.062 0.000 2.355 301 H HA -0.202 4.354 4.556 -0.000 0.000 0.293 301 H C 2.387 177.748 175.328 0.055 0.000 1.060 301 H CA 1.914 57.964 56.048 0.003 0.000 1.167 301 H CB -0.626 29.143 29.762 0.012 0.000 1.376 301 H HN 0.460 nan 8.280 nan 0.000 0.549 302 I N -0.176 120.536 120.570 0.238 0.000 2.290 302 I HA -0.252 3.918 4.170 -0.000 0.000 0.253 302 I C 2.293 178.557 176.117 0.244 0.000 1.112 302 I CA 1.364 62.810 61.300 0.244 0.000 1.377 302 I CB -0.768 37.364 38.000 0.220 0.000 1.060 302 I HN 0.032 nan 8.210 nan 0.000 0.428 303 V N 1.613 121.617 119.914 0.149 0.000 2.343 303 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 303 V C 2.707 178.910 176.094 0.181 0.000 1.051 303 V CA 2.318 64.700 62.300 0.138 0.000 1.036 303 V CB -0.780 31.116 31.823 0.121 0.000 0.654 303 V HN 0.490 nan 8.190 nan 0.000 0.451 304 K N -0.352 120.135 120.400 0.146 0.000 2.148 304 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 304 K C 2.156 178.823 176.600 0.111 0.000 1.050 304 K CA 0.717 57.069 56.287 0.107 0.000 0.942 304 K CB -0.191 32.351 32.500 0.070 0.000 0.724 304 K HN 0.314 nan 8.250 nan 0.000 0.446 305 R N 0.093 120.692 120.500 0.164 0.000 2.293 305 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 305 R C 1.195 177.517 176.300 0.038 0.000 1.091 305 R CA 0.955 57.125 56.100 0.116 0.000 1.004 305 R CB -0.324 30.090 30.300 0.190 0.000 0.865 305 R HN 0.204 nan 8.270 nan 0.000 0.469 306 F N 0.681 120.603 119.950 -0.046 0.000 2.664 306 F HA 0.064 4.591 4.527 -0.000 0.000 0.303 306 F C 2.020 177.746 175.800 -0.123 0.000 1.092 306 F CA -0.008 57.927 58.000 -0.107 0.000 1.305 306 F CB 0.071 39.016 39.000 -0.092 0.000 1.054 306 F HN -0.025 nan 8.300 nan 0.000 0.565 307 S N -1.413 114.300 115.700 0.021 0.000 2.399 307 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 307 S C 2.194 176.736 174.600 -0.097 0.000 1.022 307 S CA 1.418 59.602 58.200 -0.026 0.000 0.983 307 S CB -0.713 62.477 63.200 -0.017 0.000 0.803 307 S HN 0.259 nan 8.310 nan 0.000 0.480 308 S N 1.449 117.060 115.700 -0.147 0.000 2.378 308 S HA -0.048 4.422 4.470 -0.000 0.000 0.221 308 S C 1.086 175.533 174.600 -0.255 0.000 1.037 308 S CA 1.006 59.091 58.200 -0.192 0.000 1.069 308 S CB -0.929 62.133 63.200 -0.230 0.000 1.006 308 S HN 0.568 nan 8.310 nan 0.000 0.423 309 V N 5.218 124.906 119.914 -0.376 0.000 2.529 309 V HA 0.208 4.328 4.120 -0.000 0.000 0.292 309 V C -2.548 173.316 176.094 -0.383 0.000 1.028 309 V CA -2.160 59.812 62.300 -0.547 0.000 1.074 309 V CB 0.377 31.707 31.823 -0.822 0.000 0.958 309 V HN 0.131 nan 8.190 nan 0.000 0.481 310 P HA 0.306 nan 4.420 nan 0.000 0.268 310 P C -1.303 175.910 177.300 -0.146 0.000 1.205 310 P CA 0.067 63.038 63.100 -0.215 0.000 0.771 310 P CB 0.772 32.377 31.700 -0.159 0.000 0.858 311 V N 3.051 122.883 119.914 -0.136 0.000 2.711 311 V HA 0.164 4.283 4.120 -0.000 0.000 0.304 311 V C 0.648 176.581 176.094 -0.269 0.000 1.097 311 V CA -0.444 61.749 62.300 -0.178 0.000 0.906 311 V CB 1.828 33.511 31.823 -0.232 0.000 1.015 311 V HN 0.370 nan 8.190 nan 0.000 0.427 312 N N 1.861 120.353 118.700 -0.346 0.000 2.106 312 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 312 N C 0.772 176.010 175.510 -0.454 0.000 1.029 312 N CA 1.249 54.063 53.050 -0.395 0.000 0.848 312 N CB 0.140 38.330 38.487 -0.494 0.000 1.007 312 N HN 0.680 nan 8.380 nan 0.000 0.423 313 Q N -1.972 117.453 119.800 -0.626 0.000 3.078 313 Q HA 0.351 4.691 4.340 -0.000 0.000 0.348 313 Q C -1.369 174.363 176.000 -0.447 0.000 0.861 313 Q CA -0.556 54.957 55.803 -0.484 0.000 0.822 313 Q CB 0.867 29.351 28.738 -0.423 0.000 1.395 313 Q HN 0.076 nan 8.270 nan 0.000 0.497 314 Y N -0.052 120.057 120.300 -0.318 0.000 2.477 314 Y HA 0.563 5.113 4.550 -0.000 0.000 0.347 314 Y C -0.514 175.161 175.900 -0.376 0.000 0.981 314 Y CA -0.607 57.238 58.100 -0.425 0.000 1.033 314 Y CB 1.594 39.706 38.460 -0.582 0.000 1.245 314 Y HN 0.340 nan 8.280 nan 0.000 0.455 315 I N 4.690 125.119 120.570 -0.235 0.000 2.439 315 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 315 I C -1.465 174.443 176.117 -0.348 0.000 1.021 315 I CA -0.559 60.640 61.300 -0.168 0.000 1.091 315 I CB 1.033 39.009 38.000 -0.041 0.000 1.242 315 I HN 0.364 nan 8.210 nan 0.000 0.439 316 F N 4.015 123.979 119.950 0.024 0.000 2.427 316 F HA 0.468 4.995 4.527 -0.000 0.000 0.346 316 F C 0.888 176.704 175.800 0.025 0.000 1.120 316 F CA -0.586 57.417 58.000 0.005 0.000 1.033 316 F CB 1.962 40.948 39.000 -0.023 0.000 1.126 316 F HN 0.365 nan 8.300 nan 0.000 0.462 317 T N -1.260 113.408 114.554 0.190 0.000 2.937 317 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 317 T C 0.041 174.803 174.700 0.103 0.000 1.012 317 T CA -0.877 61.288 62.100 0.110 0.000 0.997 317 T CB 1.386 70.284 68.868 0.050 0.000 1.136 317 T HN 0.658 nan 8.240 nan 0.000 0.551 318 K N 0.075 120.514 120.400 0.065 0.000 3.088 318 K HA -0.173 4.147 4.320 -0.000 0.000 0.273 318 K C 1.281 177.913 176.600 0.054 0.000 1.111 318 K CA 0.818 57.136 56.287 0.050 0.000 0.803 318 K CB -1.903 30.623 32.500 0.044 0.000 1.226 318 K HN 0.765 nan 8.250 nan 0.000 0.485 319 I N -1.177 119.435 120.570 0.069 0.000 2.567 319 I HA -0.227 3.942 4.170 -0.000 0.000 0.257 319 I C 1.895 178.035 176.117 0.038 0.000 1.184 319 I CA 1.908 63.245 61.300 0.063 0.000 1.451 319 I CB -0.282 37.769 38.000 0.085 0.000 1.089 319 I HN 0.202 nan 8.210 nan 0.000 0.441 320 D N 1.033 121.453 120.400 0.034 0.000 2.323 320 D HA -0.205 4.435 4.640 -0.000 0.000 0.209 320 D C 1.467 177.776 176.300 0.015 0.000 0.973 320 D CA 0.713 54.726 54.000 0.021 0.000 0.874 320 D CB -0.247 40.564 40.800 0.019 0.000 0.930 320 D HN 0.631 nan 8.370 nan 0.000 0.521 321 E N -0.112 120.099 120.200 0.019 0.000 2.451 321 E HA 0.082 4.431 4.350 -0.000 0.000 0.194 321 E C -0.415 176.193 176.600 0.013 0.000 1.027 321 E CA -0.158 56.251 56.400 0.014 0.000 0.914 321 E CB 0.579 30.288 29.700 0.016 0.000 1.054 321 E HN 0.044 nan 8.360 nan 0.000 0.461 322 T N -2.205 112.357 114.554 0.012 0.000 2.916 322 T HA 0.273 4.623 4.350 -0.000 0.000 0.292 322 T C 0.902 175.600 174.700 -0.003 0.000 1.064 322 T CA -0.444 61.660 62.100 0.007 0.000 1.011 322 T CB 1.877 70.751 68.868 0.010 0.000 1.152 322 T HN -0.133 nan 8.240 nan 0.000 0.510 323 T N 1.551 116.100 114.554 -0.008 0.000 2.904 323 T HA 0.216 4.566 4.350 -0.000 0.000 0.243 323 T C 0.614 175.296 174.700 -0.030 0.000 1.024 323 T CA 0.386 62.476 62.100 -0.017 0.000 1.158 323 T CB -0.130 68.730 68.868 -0.014 0.000 0.867 323 T HN 0.744 nan 8.240 nan 0.000 0.429 324 S N 0.789 116.471 115.700 -0.030 0.000 2.513 324 S HA 0.609 5.079 4.470 -0.000 0.000 0.299 324 S C -0.320 174.251 174.600 -0.047 0.000 1.087 324 S CA -0.765 57.405 58.200 -0.049 0.000 1.012 324 S CB 1.630 64.802 63.200 -0.047 0.000 1.044 324 S HN -0.013 nan 8.310 nan 0.000 0.485 325 L N 2.786 123.960 121.223 -0.083 0.000 2.685 325 L HA 0.372 4.712 4.340 -0.000 0.000 0.233 325 L C 1.955 178.812 176.870 -0.022 0.000 1.173 325 L CA 0.452 55.250 54.840 -0.070 0.000 0.961 325 L CB -0.747 41.215 42.059 -0.162 0.000 1.217 325 L HN 1.068 nan 8.230 nan 0.000 0.478 326 G N -0.701 108.083 108.800 -0.027 0.000 2.402 326 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 326 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 326 G C 1.674 176.624 174.900 0.084 0.000 1.162 326 G CA 0.961 46.075 45.100 0.024 0.000 0.777 326 G HN 0.505 nan 8.290 nan 0.000 0.539 327 S N 0.372 116.105 115.700 0.054 0.000 2.419 327 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 327 S C 2.138 176.799 174.600 0.103 0.000 1.019 327 S CA 1.398 59.663 58.200 0.109 0.000 0.982 327 S CB -0.307 62.970 63.200 0.127 0.000 0.789 327 S HN 0.115 nan 8.310 nan 0.000 0.490 328 V N 0.530 120.451 119.914 0.011 0.000 2.788 328 V HA 0.085 4.205 4.120 -0.000 0.000 0.251 328 V C 1.929 178.022 176.094 -0.002 0.000 1.068 328 V CA 1.198 63.379 62.300 -0.200 0.000 1.090 328 V CB -0.955 30.589 31.823 -0.465 0.000 0.710 328 V HN 0.524 nan 8.190 nan 0.000 0.467 329 F N 1.960 121.991 119.950 0.136 0.000 2.128 329 F HA -0.089 4.438 4.527 -0.000 0.000 0.295 329 F C 2.287 178.135 175.800 0.080 0.000 1.100 329 F CA 1.574 59.722 58.000 0.246 0.000 1.260 329 F CB -0.339 38.793 39.000 0.219 0.000 1.009 329 F HN 0.141 nan 8.300 nan 0.000 0.476 330 N N 0.986 119.700 118.700 0.023 0.000 2.149 330 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 330 N C 1.956 177.476 175.510 0.015 0.000 1.019 330 N CA 1.593 54.565 53.050 -0.130 0.000 0.857 330 N CB -0.211 38.009 38.487 -0.445 0.000 0.997 330 N HN 0.296 nan 8.380 nan 0.000 0.426 331 I N 1.498 122.125 120.570 0.095 0.000 2.133 331 I HA -0.158 4.012 4.170 -0.000 0.000 0.238 331 I C 2.409 178.507 176.117 -0.032 0.000 1.074 331 I CA 0.733 62.087 61.300 0.090 0.000 1.342 331 I CB -1.216 36.802 38.000 0.030 0.000 1.053 331 I HN 0.074 nan 8.210 nan 0.000 0.404 332 L N 0.810 121.945 121.223 -0.147 0.000 2.127 332 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 332 L C 2.809 179.612 176.870 -0.112 0.000 1.089 332 L CA 1.241 56.007 54.840 -0.123 0.000 0.757 332 L CB -0.678 41.283 42.059 -0.163 0.000 0.899 332 L HN 0.224 nan 8.230 nan 0.000 0.434 333 A N 0.731 123.390 122.820 -0.269 0.000 1.892 333 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 333 A C 1.500 179.024 177.584 -0.101 0.000 1.188 333 A CA 1.885 53.739 52.037 -0.305 0.000 0.631 333 A CB -0.527 18.213 19.000 -0.432 0.000 0.822 333 A HN 0.635 nan 8.150 nan 0.000 0.447 334 E N -0.038 120.146 120.200 -0.027 0.000 2.464 334 E HA 0.491 4.841 4.350 -0.000 0.000 0.260 334 E C -0.793 175.844 176.600 0.061 0.000 1.318 334 E CA -0.224 56.195 56.400 0.030 0.000 1.571 334 E CB 0.053 29.794 29.700 0.067 0.000 1.525 334 E HN 0.215 nan 8.360 nan 0.000 0.449 335 S N 0.271 116.009 115.700 0.064 0.000 2.596 335 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 335 S C -0.005 174.646 174.600 0.086 0.000 1.155 335 S CA -0.858 57.404 58.200 0.103 0.000 0.827 335 S CB 1.823 65.145 63.200 0.205 0.000 1.130 335 S HN 0.053 nan 8.310 nan 0.000 0.467 336 K N 0.900 121.341 120.400 0.068 0.000 2.276 336 K HA 0.355 4.675 4.320 -0.000 0.000 0.198 336 K C 0.705 177.329 176.600 0.041 0.000 1.052 336 K CA 0.388 56.700 56.287 0.042 0.000 0.984 336 K CB -0.063 32.441 32.500 0.008 0.000 0.836 336 K HN 0.700 nan 8.250 nan 0.000 0.490 337 I N -2.250 118.330 120.570 0.018 0.000 2.488 337 I HA 0.491 4.661 4.170 -0.000 0.000 0.299 337 I C 0.816 176.946 176.117 0.022 0.000 0.984 337 I CA -0.837 60.440 61.300 -0.039 0.000 1.250 337 I CB 1.653 39.528 38.000 -0.208 0.000 1.389 337 I HN 0.005 nan 8.210 nan 0.000 0.488 338 G N 3.695 112.427 108.800 -0.114 0.000 3.078 338 G HA2 0.336 4.296 3.960 -0.000 0.000 0.163 338 G HA3 0.336 4.296 3.960 -0.000 0.000 0.163 338 G C -0.132 174.339 174.900 -0.716 0.000 1.894 338 G CA 0.290 45.038 45.100 -0.587 0.000 0.951 338 G HN 0.803 nan 8.290 nan 0.000 0.446 339 V N -0.177 119.118 119.914 -1.032 0.000 2.663 339 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 339 V C 0.979 176.825 176.094 -0.414 0.000 1.085 339 V CA 0.437 62.376 62.300 -0.602 0.000 0.916 339 V CB 1.024 32.439 31.823 -0.680 0.000 1.039 339 V HN 0.906 nan 8.190 nan 0.000 0.453 340 G N 5.631 114.305 108.800 -0.210 0.000 2.433 340 G HA2 0.031 3.991 3.960 -0.000 0.000 0.216 340 G HA3 0.031 3.991 3.960 -0.000 0.000 0.216 340 G C 0.202 174.698 174.900 -0.673 0.000 1.186 340 G CA 1.284 46.221 45.100 -0.271 0.000 0.779 340 G HN 0.540 nan 8.290 nan 0.000 0.543 341 F N -1.785 118.190 119.950 0.042 0.000 2.650 341 F HA 0.772 5.299 4.527 -0.000 0.000 0.320 341 F C -0.009 175.801 175.800 0.017 0.000 1.091 341 F CA -0.935 57.069 58.000 0.006 0.000 0.962 341 F CB 2.034 40.994 39.000 -0.066 0.000 1.363 341 F HN -0.194 nan 8.300 nan 0.000 0.482 342 M N 1.284 121.046 119.600 0.270 0.000 2.277 342 M HA 0.337 4.817 4.480 -0.000 0.000 0.282 342 M C -1.241 175.149 176.300 0.150 0.000 1.074 342 M CA -0.594 54.825 55.300 0.198 0.000 0.954 342 M CB 2.601 35.322 32.600 0.202 0.000 1.672 342 M HN 0.693 nan 8.290 nan 0.000 0.471 343 T N -0.815 113.800 114.554 0.101 0.000 2.859 343 T HA 0.651 5.001 4.350 -0.000 0.000 0.281 343 T C -0.098 174.635 174.700 0.055 0.000 1.005 343 T CA -0.739 61.391 62.100 0.050 0.000 1.025 343 T CB 0.889 69.758 68.868 0.001 0.000 0.977 343 T HN 0.788 nan 8.240 nan 0.000 0.458 344 N N -0.065 118.658 118.700 0.038 0.000 2.536 344 N HA 0.544 5.284 4.740 -0.000 0.000 0.286 344 N C 0.001 175.521 175.510 0.017 0.000 1.577 344 N CA -0.767 52.304 53.050 0.036 0.000 0.883 344 N CB 1.256 39.770 38.487 0.045 0.000 1.390 344 N HN 1.112 nan 8.380 nan 0.000 0.491 345 G N -0.321 108.481 108.800 0.005 0.000 2.328 345 G HA2 0.199 4.159 3.960 -0.000 0.000 0.295 345 G HA3 0.199 4.159 3.960 -0.000 0.000 0.295 345 G C -1.499 173.389 174.900 -0.020 0.000 1.413 345 G CA -0.860 44.237 45.100 -0.005 0.000 0.817 345 G HN 0.108 nan 8.290 nan 0.000 0.546 346 Q N 0.085 119.872 119.800 -0.023 0.000 2.375 346 Q HA 0.292 4.632 4.340 -0.000 0.000 0.316 346 Q C -0.594 175.383 176.000 -0.039 0.000 0.927 346 Q CA -0.160 55.622 55.803 -0.035 0.000 1.029 346 Q CB 0.184 28.905 28.738 -0.028 0.000 1.202 346 Q HN 0.343 nan 8.270 nan 0.000 0.431 347 N N -0.002 118.674 118.700 -0.039 0.000 2.491 347 N HA 0.257 4.997 4.740 -0.000 0.000 0.274 347 N C -1.276 174.204 175.510 -0.049 0.000 1.023 347 N CA -0.394 52.634 53.050 -0.037 0.000 0.902 347 N CB 2.086 40.560 38.487 -0.022 0.000 1.267 347 N HN -0.081 nan 8.380 nan 0.000 0.503 348 V N 3.529 123.411 119.914 -0.055 0.000 2.461 348 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 348 V C -1.328 174.750 176.094 -0.026 0.000 1.047 348 V CA -0.813 61.450 62.300 -0.062 0.000 0.955 348 V CB 1.530 33.306 31.823 -0.078 0.000 0.988 348 V HN 0.699 nan 8.190 nan 0.000 0.471 349 P HA 0.237 nan 4.420 nan 0.000 0.282 349 P C 0.690 177.957 177.300 -0.054 0.000 1.373 349 P CA -0.101 62.961 63.100 -0.064 0.000 1.001 349 P CB 0.921 32.580 31.700 -0.068 0.000 1.489 350 E N 0.818 120.998 120.200 -0.034 0.000 2.097 350 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 350 E C 0.396 176.987 176.600 -0.015 0.000 1.000 350 E CA 1.201 57.589 56.400 -0.020 0.000 0.804 350 E CB -0.498 29.195 29.700 -0.012 0.000 0.740 350 E HN 0.296 nan 8.360 nan 0.000 0.454 351 D N 0.533 120.919 120.400 -0.024 0.000 2.483 351 D HA 0.284 4.924 4.640 -0.000 0.000 0.220 351 D C -0.132 176.159 176.300 -0.016 0.000 1.173 351 D CA 0.292 54.284 54.000 -0.013 0.000 0.964 351 D CB 0.107 40.897 40.800 -0.015 0.000 1.046 351 D HN 0.106 nan 8.370 nan 0.000 0.517 352 I N 1.037 121.612 120.570 0.009 0.000 2.624 352 I HA 0.074 4.244 4.170 -0.000 0.000 0.296 352 I C -2.050 174.126 176.117 0.098 0.000 1.792 352 I CA -0.455 60.864 61.300 0.032 0.000 0.970 352 I CB 1.549 39.518 38.000 -0.052 0.000 1.502 352 I HN 0.206 nan 8.210 nan 0.000 0.549 353 Q N 3.468 123.380 119.800 0.186 0.000 2.648 353 Q HA 0.563 4.903 4.340 -0.000 0.000 0.300 353 Q C -1.731 174.441 176.000 0.286 0.000 0.954 353 Q CA -0.846 55.089 55.803 0.220 0.000 0.757 353 Q CB 2.392 31.216 28.738 0.145 0.000 1.482 353 Q HN 0.517 nan 8.270 nan 0.000 0.437 354 T N 0.527 115.191 114.554 0.182 0.000 2.829 354 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 354 T C -0.891 173.860 174.700 0.085 0.000 0.999 354 T CA -0.310 61.802 62.100 0.021 0.000 0.983 354 T CB 1.326 70.129 68.868 -0.108 0.000 0.968 354 T HN 0.761 nan 8.240 nan 0.000 0.446 355 V N 2.730 122.713 119.914 0.116 0.000 2.864 355 V HA 0.968 5.088 4.120 -0.000 0.000 0.314 355 V C -0.024 176.300 176.094 0.383 0.000 1.073 355 V CA -0.747 61.697 62.300 0.240 0.000 0.956 355 V CB 1.729 33.748 31.823 0.326 0.000 1.023 355 V HN 1.020 nan 8.190 nan 0.000 0.435 356 S N 2.219 118.116 115.700 0.327 0.000 2.722 356 S HA 0.702 5.172 4.470 -0.000 0.000 0.292 356 S C -2.010 172.635 174.600 0.075 0.000 1.135 356 S CA -1.288 57.059 58.200 0.245 0.000 1.003 356 S CB 1.512 64.759 63.200 0.078 0.000 1.067 356 S HN 0.628 nan 8.310 nan 0.000 0.546 357 P HA -0.087 nan 4.420 nan 0.000 0.205 357 P C 1.776 178.949 177.300 -0.213 0.000 1.193 357 P CA 0.357 62.876 63.100 -0.968 0.000 0.929 357 P CB -0.146 30.874 31.700 -1.134 0.000 0.772 358 L N -0.292 120.829 121.223 -0.170 0.000 2.283 358 L HA -0.157 4.183 4.340 -0.000 0.000 0.217 358 L C 1.969 178.839 176.870 0.001 0.000 1.104 358 L CA 2.312 57.116 54.840 -0.061 0.000 0.772 358 L CB -1.645 40.373 42.059 -0.069 0.000 0.899 358 L HN 0.007 nan 8.230 nan 0.000 0.439 359 G N -1.697 107.130 108.800 0.045 0.000 2.396 359 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.214 359 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.214 359 G C 1.463 176.447 174.900 0.140 0.000 1.166 359 G CA 0.555 45.705 45.100 0.084 0.000 0.793 359 G HN 0.471 nan 8.290 nan 0.000 0.533 360 F N 1.789 121.795 119.950 0.093 0.000 2.069 360 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 360 F C 2.631 178.473 175.800 0.068 0.000 1.113 360 F CA 1.718 59.812 58.000 0.157 0.000 1.214 360 F CB -0.505 38.709 39.000 0.355 0.000 0.978 360 F HN 0.001 nan 8.300 nan 0.000 0.474 361 V N 1.273 121.191 119.914 0.007 0.000 2.287 361 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 361 V C 2.529 178.490 176.094 -0.223 0.000 1.053 361 V CA 2.410 64.594 62.300 -0.193 0.000 1.027 361 V CB -0.814 30.973 31.823 -0.061 0.000 0.646 361 V HN 0.320 nan 8.190 nan 0.000 0.447 362 R N -0.601 119.828 120.500 -0.117 0.000 2.139 362 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 362 R C 2.200 178.420 176.300 -0.133 0.000 1.145 362 R CA 1.635 57.673 56.100 -0.104 0.000 0.976 362 R CB -0.332 29.938 30.300 -0.051 0.000 0.866 362 R HN 0.489 nan 8.270 nan 0.000 0.449 363 M N 0.001 119.501 119.600 -0.167 0.000 2.447 363 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 363 M C 2.086 178.217 176.300 -0.282 0.000 1.095 363 M CA 0.637 55.831 55.300 -0.177 0.000 1.125 363 M CB -0.018 32.505 32.600 -0.128 0.000 1.389 363 M HN 0.172 nan 8.290 nan 0.000 0.459 364 L N 0.387 121.349 121.223 -0.434 0.000 2.093 364 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 364 L C 0.956 177.643 176.870 -0.305 0.000 1.085 364 L CA 1.449 56.003 54.840 -0.477 0.000 0.755 364 L CB -0.519 41.145 42.059 -0.658 0.000 0.904 364 L HN 0.312 nan 8.230 nan 0.000 0.435 365 C N 3.249 122.399 119.300 -0.250 0.000 3.090 365 C HA 0.147 4.607 4.460 -0.000 0.000 0.493 365 C C 1.044 175.954 174.990 -0.135 0.000 1.258 365 C CA -0.870 58.041 59.018 -0.179 0.000 1.415 365 C CB -2.527 25.124 27.740 -0.147 0.000 1.640 365 C HN 0.454 nan 8.230 nan 0.000 0.619 366 R N 0.000 120.419 120.500 -0.135 0.000 2.786 366 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 366 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 366 R CB 0.000 30.251 30.300 -0.081 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535