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 1xls_1_H DATA FIRST_RESID 117 DATA SEQUENCE NQQQKELVQI LLGAHTRHVG PLFDQFVQFR PPAYLFMHHR PFQPRGPVLP DATA SEQUENCE LLTHFADINT FMVQQIIKFT KDLPLFRSLT MEDQISLLKG AAVEILHISL DATA SEQUENCE NTTFCLQTEN FFCGPLCYKM EDAVHAGFQY EFLESILHFH KNLKGLHLQE DATA SEQUENCE PEYVLMAATA LFSPDRPGVT QREEIDQLQE EMALILNNHI MEQQSRLQSR DATA SEQUENCE FLYAKLMGLL ADLRSINNAY SYELQRLEEL SAMTPLLGEI CS 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 117 N HA 0.000 nan 4.740 nan 0.000 0.220 117 N C 0.000 175.518 175.510 0.014 0.000 1.280 117 N CA 0.000 53.056 53.050 0.010 0.000 0.885 117 N CB 0.000 38.490 38.487 0.005 0.000 1.341 118 Q N -0.543 119.263 119.800 0.011 0.000 2.581 118 Q HA 0.203 4.543 4.340 0.001 0.000 0.222 118 Q C 1.604 177.612 176.000 0.013 0.000 0.904 118 Q CA 0.183 55.994 55.803 0.013 0.000 0.923 118 Q CB 0.140 28.883 28.738 0.009 0.000 1.117 118 Q HN 0.558 nan 8.270 nan 0.000 0.618 119 Q N 0.274 120.079 119.800 0.009 0.000 2.234 119 Q HA -0.204 4.136 4.340 0.001 0.000 0.206 119 Q C 1.933 177.939 176.000 0.010 0.000 0.980 119 Q CA 1.583 57.389 55.803 0.007 0.000 0.869 119 Q CB 0.216 28.954 28.738 0.001 0.000 0.912 119 Q HN 0.462 nan 8.270 nan 0.000 0.436 120 Q N -0.002 119.806 119.800 0.014 0.000 1.990 120 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 120 Q C 1.913 177.930 176.000 0.028 0.000 0.980 120 Q CA 1.337 57.152 55.803 0.020 0.000 0.832 120 Q CB -0.013 28.740 28.738 0.026 0.000 0.897 120 Q HN 0.258 nan 8.270 nan 0.000 0.427 121 K N 0.793 121.214 120.400 0.034 0.000 2.228 121 K HA -0.225 4.096 4.320 0.001 0.000 0.205 121 K C 1.852 178.472 176.600 0.032 0.000 1.045 121 K CA 1.313 57.624 56.287 0.040 0.000 0.931 121 K CB -0.044 32.480 32.500 0.040 0.000 0.727 121 K HN 0.271 nan 8.250 nan 0.000 0.458 122 E N 0.785 121.000 120.200 0.025 0.000 2.051 122 E HA -0.074 4.277 4.350 0.001 0.000 0.189 122 E C 2.008 178.622 176.600 0.024 0.000 0.979 122 E CA 0.393 56.806 56.400 0.022 0.000 0.803 122 E CB 0.056 29.766 29.700 0.016 0.000 0.761 122 E HN 0.209 nan 8.360 nan 0.000 0.451 123 L N 0.726 121.961 121.223 0.021 0.000 1.994 123 L HA -0.198 4.142 4.340 0.001 0.000 0.208 123 L C 2.331 179.222 176.870 0.035 0.000 1.071 123 L CA 1.109 55.963 54.840 0.023 0.000 0.745 123 L CB -0.192 41.875 42.059 0.014 0.000 0.892 123 L HN 0.075 nan 8.230 nan 0.000 0.431 124 V N 0.202 120.134 119.914 0.031 0.000 2.324 124 V HA -0.377 3.744 4.120 0.001 0.000 0.250 124 V C 2.516 178.631 176.094 0.035 0.000 1.060 124 V CA 2.269 64.584 62.300 0.025 0.000 1.042 124 V CB -0.808 31.015 31.823 0.001 0.000 0.650 124 V HN 0.663 nan 8.190 nan 0.000 0.450 125 Q N -0.305 119.516 119.800 0.035 0.000 2.061 125 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 125 Q C 2.244 178.272 176.000 0.046 0.000 0.984 125 Q CA 2.247 58.073 55.803 0.039 0.000 0.846 125 Q CB -0.237 28.521 28.738 0.033 0.000 0.902 125 Q HN 0.489 nan 8.270 nan 0.000 0.421 126 I N 1.213 121.808 120.570 0.042 0.000 2.099 126 I HA -0.315 3.856 4.170 0.001 0.000 0.239 126 I C 2.411 178.564 176.117 0.060 0.000 1.066 126 I CA 1.258 62.583 61.300 0.041 0.000 1.324 126 I CB -0.755 37.264 38.000 0.032 0.000 1.037 126 I HN 0.268 nan 8.210 nan 0.000 0.401 127 L N -0.791 120.478 121.223 0.077 0.000 1.944 127 L HA -0.293 4.048 4.340 0.001 0.000 0.218 127 L C 2.563 179.558 176.870 0.209 0.000 1.075 127 L CA 1.544 56.467 54.840 0.137 0.000 0.767 127 L CB -0.858 41.292 42.059 0.152 0.000 0.890 127 L HN 0.219 nan 8.230 nan 0.000 0.434 128 L N -0.424 120.885 121.223 0.143 0.000 2.085 128 L HA -0.305 4.035 4.340 0.001 0.000 0.218 128 L C 2.444 179.414 176.870 0.167 0.000 1.080 128 L CA 1.727 56.645 54.840 0.131 0.000 0.776 128 L CB -0.941 41.157 42.059 0.065 0.000 0.891 128 L HN 0.481 nan 8.230 nan 0.000 0.437 129 G N -1.665 107.208 108.800 0.122 0.000 2.404 129 G HA2 -0.191 3.769 3.960 0.001 0.000 0.214 129 G HA3 -0.191 3.769 3.960 0.001 0.000 0.214 129 G C 1.696 176.653 174.900 0.095 0.000 1.189 129 G CA 0.674 45.826 45.100 0.087 0.000 0.789 129 G HN 0.516 nan 8.290 nan 0.000 0.533 130 A N 0.205 123.100 122.820 0.125 0.000 1.917 130 A HA -0.205 4.116 4.320 0.001 0.000 0.219 130 A C 2.166 179.974 177.584 0.373 0.000 1.182 130 A CA 2.104 54.227 52.037 0.144 0.000 0.633 130 A CB -0.916 18.101 19.000 0.028 0.000 0.819 130 A HN 0.524 nan 8.150 nan 0.000 0.448 131 H N 0.615 119.949 119.070 0.441 0.000 2.256 131 H HA -0.133 4.423 4.556 0.001 0.000 0.299 131 H C 2.387 177.759 175.328 0.074 0.000 1.071 131 H CA 2.739 58.947 56.048 0.267 0.000 1.280 131 H CB -0.560 29.304 29.762 0.169 0.000 1.370 131 H HN 0.558 nan 8.280 nan 0.000 0.490 132 T N -0.857 113.848 114.554 0.251 0.000 2.897 132 T HA -0.155 4.196 4.350 0.001 0.000 0.271 132 T C 2.136 176.842 174.700 0.011 0.000 1.084 132 T CA 1.516 63.700 62.100 0.140 0.000 1.123 132 T CB -0.229 68.715 68.868 0.126 0.000 0.865 132 T HN 0.316 nan 8.240 nan 0.000 0.496 133 R N 0.047 120.516 120.500 -0.053 0.000 2.112 133 R HA 0.046 4.387 4.340 0.001 0.000 0.216 133 R C 1.931 178.111 176.300 -0.200 0.000 1.080 133 R CA 1.019 57.013 56.100 -0.176 0.000 0.996 133 R CB -0.065 30.035 30.300 -0.332 0.000 0.902 133 R HN 0.635 nan 8.270 nan 0.000 0.449 134 H N -1.324 117.734 119.070 -0.019 0.000 2.681 134 H HA 0.043 4.599 4.556 0.001 0.000 0.268 134 H C 1.694 176.881 175.328 -0.236 0.000 0.967 134 H CA 0.642 56.644 56.048 -0.078 0.000 1.233 134 H CB 1.115 30.883 29.762 0.010 0.000 1.445 134 H HN 0.157 nan 8.280 nan 0.000 0.494 135 V N -2.738 117.010 119.914 -0.277 0.000 3.090 135 V HA 0.366 4.487 4.120 0.001 0.000 0.237 135 V C 2.235 178.076 176.094 -0.421 0.000 1.209 135 V CA 0.954 62.958 62.300 -0.494 0.000 1.209 135 V CB -0.280 31.091 31.823 -0.752 0.000 0.971 135 V HN 0.320 nan 8.190 nan 0.000 0.477 136 G N 2.385 110.982 108.800 -0.338 0.000 2.597 136 G HA2 -0.229 3.732 3.960 0.001 0.000 0.222 136 G HA3 -0.229 3.732 3.960 0.001 0.000 0.222 136 G C 0.153 175.083 174.900 0.050 0.000 1.135 136 G CA 1.779 46.876 45.100 -0.005 0.000 0.759 136 G HN 0.672 nan 8.290 nan 0.000 0.595 137 P HA 0.181 nan 4.420 nan 0.000 0.266 137 P C 1.592 178.836 177.300 -0.093 0.000 1.381 137 P CA 0.009 63.106 63.100 -0.004 0.000 0.940 137 P CB 0.151 31.866 31.700 0.024 0.000 1.435 138 L N -4.069 116.945 121.223 -0.347 0.000 2.201 138 L HA 0.027 4.368 4.340 0.001 0.000 0.212 138 L C 2.037 178.600 176.870 -0.513 0.000 1.105 138 L CA 1.539 56.156 54.840 -0.372 0.000 0.775 138 L CB -2.418 39.228 42.059 -0.688 0.000 0.913 138 L HN -0.239 nan 8.230 nan 0.000 0.440 139 F N 0.819 120.530 119.950 -0.397 0.000 2.146 139 F HA -0.088 4.440 4.527 0.001 0.000 0.298 139 F C 2.225 177.686 175.800 -0.565 0.000 1.096 139 F CA 1.150 58.615 58.000 -0.891 0.000 1.275 139 F CB -0.759 37.969 39.000 -0.452 0.000 1.008 139 F HN 0.091 nan 8.300 nan 0.000 0.480 140 D N -0.220 120.159 120.400 -0.035 0.000 2.218 140 D HA -0.127 4.513 4.640 0.001 0.000 0.204 140 D C 1.912 178.255 176.300 0.072 0.000 0.976 140 D CA 0.883 54.910 54.000 0.045 0.000 0.853 140 D CB -0.364 40.479 40.800 0.072 0.000 0.939 140 D HN 0.254 nan 8.370 nan 0.000 0.481 141 Q N -0.410 119.446 119.800 0.094 0.000 2.415 141 Q HA 0.012 4.353 4.340 0.001 0.000 0.206 141 Q C 1.283 177.482 176.000 0.332 0.000 0.946 141 Q CA -0.015 55.885 55.803 0.162 0.000 0.951 141 Q CB -0.153 28.718 28.738 0.221 0.000 1.026 141 Q HN 0.325 nan 8.270 nan 0.000 0.510 142 F N 0.367 120.464 119.950 0.246 0.000 2.365 142 F HA -0.122 4.405 4.527 0.001 0.000 0.300 142 F C 2.226 178.196 175.800 0.282 0.000 1.090 142 F CA 0.502 58.704 58.000 0.338 0.000 1.408 142 F CB -1.167 38.049 39.000 0.360 0.000 1.060 142 F HN 0.002 nan 8.300 nan 0.000 0.534 143 V N -1.829 118.268 119.914 0.305 0.000 3.026 143 V HA -0.201 3.919 4.120 0.001 0.000 0.265 143 V C 1.698 177.797 176.094 0.009 0.000 1.121 143 V CA 1.291 63.694 62.300 0.173 0.000 1.142 143 V CB -1.109 30.823 31.823 0.182 0.000 0.730 143 V HN 0.328 nan 8.190 nan 0.000 0.503 144 Q N -0.248 119.413 119.800 -0.232 0.000 2.435 144 Q HA 0.138 4.479 4.340 0.001 0.000 0.207 144 Q C 0.437 175.919 176.000 -0.864 0.000 0.956 144 Q CA 0.982 56.379 55.803 -0.678 0.000 0.917 144 Q CB 0.018 28.037 28.738 -1.198 0.000 0.997 144 Q HN 0.810 nan 8.270 nan 0.000 0.497 145 F N 0.390 120.350 119.950 0.017 0.000 2.942 145 F HA 0.322 4.850 4.527 0.001 0.000 0.324 145 F C -0.328 175.579 175.800 0.180 0.000 1.265 145 F CA -0.833 57.186 58.000 0.031 0.000 1.255 145 F CB 0.309 39.239 39.000 -0.117 0.000 1.048 145 F HN -0.192 nan 8.300 nan 0.000 0.512 146 R N -0.421 120.171 120.500 0.154 0.000 3.188 146 R HA -0.173 4.168 4.340 0.001 0.000 0.247 146 R C -2.894 173.386 176.300 -0.034 0.000 0.918 146 R CA 0.072 56.223 56.100 0.085 0.000 0.629 146 R CB -2.201 28.152 30.300 0.089 0.000 1.087 146 R HN 0.219 nan 8.270 nan 0.000 0.462 147 P HA 0.178 nan 4.420 nan 0.000 0.276 147 P C -2.185 174.851 177.300 -0.440 0.000 1.235 147 P CA -1.517 61.077 63.100 -0.844 0.000 0.772 147 P CB 0.912 32.149 31.700 -0.771 0.000 0.871 148 P HA -0.023 nan 4.420 nan 0.000 0.265 148 P C 1.130 178.270 177.300 -0.266 0.000 1.193 148 P CA 0.285 63.199 63.100 -0.311 0.000 0.765 148 P CB 0.272 31.703 31.700 -0.448 0.000 0.823 149 A N 4.481 127.342 122.820 0.068 0.000 1.909 149 A HA -0.301 4.019 4.320 0.001 0.000 0.221 149 A C 1.842 179.573 177.584 0.245 0.000 1.223 149 A CA 2.586 54.759 52.037 0.226 0.000 0.658 149 A CB -2.118 17.001 19.000 0.199 0.000 0.831 149 A HN 0.742 nan 8.150 nan 0.000 0.462 150 Y N -1.341 119.009 120.300 0.084 0.000 2.139 150 Y HA -0.188 4.363 4.550 0.001 0.000 0.282 150 Y C 1.654 177.533 175.900 -0.035 0.000 1.179 150 Y CA 0.788 58.917 58.100 0.049 0.000 1.161 150 Y CB -1.426 37.060 38.460 0.043 0.000 0.970 150 Y HN 0.127 nan 8.280 nan 0.000 0.511 151 L N -0.267 120.703 121.223 -0.422 0.000 2.456 151 L HA -0.210 4.131 4.340 0.001 0.000 0.225 151 L C 1.724 178.297 176.870 -0.495 0.000 1.142 151 L CA 1.165 55.670 54.840 -0.558 0.000 0.796 151 L CB -1.703 39.821 42.059 -0.891 0.000 0.920 151 L HN 0.310 nan 8.230 nan 0.000 0.446 152 F N -2.284 117.540 119.950 -0.211 0.000 2.743 152 F HA 0.092 4.620 4.527 0.001 0.000 0.297 152 F C 1.524 177.163 175.800 -0.268 0.000 1.131 152 F CA -0.057 57.831 58.000 -0.188 0.000 1.426 152 F CB -0.085 38.841 39.000 -0.123 0.000 1.116 152 F HN -0.035 nan 8.300 nan 0.000 0.583 153 M N -0.933 118.626 119.600 -0.069 0.000 2.513 153 M HA 0.233 4.713 4.480 0.001 0.000 0.291 153 M C 0.724 176.871 176.300 -0.256 0.000 1.190 153 M CA -0.322 54.885 55.300 -0.154 0.000 0.960 153 M CB 0.690 33.318 32.600 0.046 0.000 1.517 153 M HN -0.059 nan 8.290 nan 0.000 0.499 154 H N -1.337 117.791 119.070 0.097 0.000 2.986 154 H HA 0.333 4.890 4.556 0.001 0.000 0.267 154 H C -0.477 174.909 175.328 0.096 0.000 1.072 154 H CA 0.321 56.408 56.048 0.064 0.000 1.202 154 H CB 0.406 30.177 29.762 0.015 0.000 1.535 154 H HN 0.576 nan 8.280 nan 0.000 0.522 155 H N 0.559 119.727 119.070 0.163 0.000 2.934 155 H HA 0.292 4.848 4.556 0.001 0.000 0.340 155 H C 0.057 175.446 175.328 0.102 0.000 1.008 155 H CA -0.700 55.424 56.048 0.125 0.000 1.317 155 H CB 2.172 32.000 29.762 0.111 0.000 1.670 155 H HN -0.066 nan 8.280 nan 0.000 0.516 156 R N 1.897 122.518 120.500 0.202 0.000 1.006 156 R HA 0.200 4.540 4.340 0.001 0.000 0.064 156 R C -1.422 174.927 176.300 0.082 0.000 0.561 156 R CA -0.292 55.890 56.100 0.138 0.000 2.109 156 R CB -0.936 29.437 30.300 0.123 0.000 0.629 156 R HN 0.489 nan 8.270 nan 0.000 0.779 157 P HA 0.216 nan 4.420 nan 0.000 0.279 157 P C -1.077 176.248 177.300 0.041 0.000 1.276 157 P CA -0.200 62.919 63.100 0.032 0.000 0.801 157 P CB 0.617 32.313 31.700 -0.008 0.000 1.127 158 F N -0.318 119.523 119.950 -0.181 0.000 2.594 158 F HA 0.289 4.816 4.527 0.001 0.000 0.335 158 F C -0.099 175.567 175.800 -0.224 0.000 1.058 158 F CA -0.933 56.889 58.000 -0.296 0.000 0.981 158 F CB 1.635 40.336 39.000 -0.497 0.000 1.289 158 F HN 0.133 nan 8.300 nan 0.000 0.490 159 Q N 4.545 123.335 119.800 -1.683 0.000 2.293 159 Q HA 0.194 4.535 4.340 0.001 0.000 0.263 159 Q C -1.778 173.741 176.000 -0.800 0.000 1.002 159 Q CA -1.813 53.328 55.803 -1.102 0.000 0.910 159 Q CB 1.067 29.208 28.738 -0.995 0.000 1.185 159 Q HN 0.395 nan 8.270 nan 0.000 0.401 160 P HA -0.125 nan 4.420 nan 0.000 0.225 160 P C 0.778 178.060 177.300 -0.030 0.000 1.148 160 P CA 0.996 64.023 63.100 -0.122 0.000 0.779 160 P CB 0.564 32.213 31.700 -0.084 0.000 0.780 161 R N 0.273 120.718 120.500 -0.092 0.000 2.373 161 R HA 0.270 4.611 4.340 0.001 0.000 0.221 161 R C 1.046 177.356 176.300 0.017 0.000 0.893 161 R CA 0.069 56.161 56.100 -0.012 0.000 1.049 161 R CB -0.755 29.524 30.300 -0.035 0.000 1.119 161 R HN 0.003 nan 8.270 nan 0.000 0.535 162 G N 3.526 112.262 108.800 -0.107 0.000 2.109 162 G HA2 -0.001 3.959 3.960 0.001 0.000 0.249 162 G HA3 -0.001 3.959 3.960 0.001 0.000 0.249 162 G C -1.959 173.145 174.900 0.341 0.000 1.126 162 G CA -0.560 44.552 45.100 0.019 0.000 0.923 162 G HN 0.190 nan 8.290 nan 0.000 0.439 163 P HA -0.118 nan 4.420 nan 0.000 0.257 163 P C 0.915 178.349 177.300 0.224 0.000 1.162 163 P CA 0.036 63.250 63.100 0.191 0.000 0.762 163 P CB 1.205 32.992 31.700 0.145 0.000 0.753 164 V N 4.781 124.758 119.914 0.105 0.000 2.788 164 V HA -0.158 3.963 4.120 0.001 0.000 0.251 164 V C 2.187 178.287 176.094 0.009 0.000 1.068 164 V CA 0.953 63.233 62.300 -0.033 0.000 1.090 164 V CB -0.879 30.830 31.823 -0.190 0.000 0.710 164 V HN 0.352 nan 8.190 nan 0.000 0.467 165 L N 1.432 122.674 121.223 0.031 0.000 2.034 165 L HA -0.112 4.228 4.340 0.001 0.000 0.217 165 L C -0.142 176.763 176.870 0.058 0.000 1.077 165 L CA 2.957 57.817 54.840 0.033 0.000 0.769 165 L CB -1.643 40.437 42.059 0.035 0.000 0.890 165 L HN 0.294 nan 8.230 nan 0.000 0.435 166 P HA -0.172 nan 4.420 nan 0.000 0.215 166 P C 1.903 179.251 177.300 0.079 0.000 1.157 166 P CA 1.186 64.335 63.100 0.081 0.000 0.868 166 P CB -0.101 31.659 31.700 0.100 0.000 0.788 167 L N -0.937 120.338 121.223 0.087 0.000 2.017 167 L HA -0.138 4.203 4.340 0.001 0.000 0.208 167 L C 2.235 179.245 176.870 0.233 0.000 1.073 167 L CA 1.712 56.610 54.840 0.098 0.000 0.745 167 L CB -1.383 40.769 42.059 0.155 0.000 0.894 167 L HN -0.098 nan 8.230 nan 0.000 0.432 168 L N -1.167 120.182 121.223 0.211 0.000 2.012 168 L HA -0.269 4.071 4.340 0.001 0.000 0.210 168 L C 2.354 179.344 176.870 0.201 0.000 1.073 168 L CA 2.219 57.197 54.840 0.230 0.000 0.748 168 L CB -0.643 41.434 42.059 0.029 0.000 0.891 168 L HN 0.344 nan 8.230 nan 0.000 0.431 169 T N -1.907 112.717 114.554 0.116 0.000 2.699 169 T HA -0.305 4.046 4.350 0.001 0.000 0.268 169 T C 1.684 176.430 174.700 0.076 0.000 1.036 169 T CA 1.871 64.022 62.100 0.083 0.000 1.147 169 T CB -0.387 68.525 68.868 0.072 0.000 0.862 169 T HN 0.497 nan 8.240 nan 0.000 0.446 170 H N 0.092 119.142 119.070 -0.035 0.000 2.321 170 H HA -0.004 4.552 4.556 0.001 0.000 0.300 170 H C 1.823 177.026 175.328 -0.208 0.000 1.087 170 H CA 1.455 57.419 56.048 -0.140 0.000 1.319 170 H CB -0.512 29.099 29.762 -0.250 0.000 1.379 170 H HN 0.326 nan 8.280 nan 0.000 0.501 171 F N 0.358 120.282 119.950 -0.043 0.000 2.161 171 F HA -0.133 4.395 4.527 0.001 0.000 0.300 171 F C 2.732 178.421 175.800 -0.186 0.000 1.089 171 F CA 1.283 59.203 58.000 -0.134 0.000 1.282 171 F CB -0.892 38.167 39.000 0.099 0.000 1.010 171 F HN 0.348 nan 8.300 nan 0.000 0.485 172 A N -0.324 122.543 122.820 0.079 0.000 1.930 172 A HA -0.155 4.166 4.320 0.001 0.000 0.217 172 A C 1.911 179.412 177.584 -0.138 0.000 1.175 172 A CA 1.892 53.929 52.037 -0.000 0.000 0.627 172 A CB -0.775 18.242 19.000 0.028 0.000 0.815 172 A HN 0.265 nan 8.150 nan 0.000 0.443 173 D N 0.392 120.665 120.400 -0.211 0.000 2.117 173 D HA -0.145 4.495 4.640 0.001 0.000 0.197 173 D C 1.939 177.844 176.300 -0.659 0.000 0.987 173 D CA 1.681 55.477 54.000 -0.339 0.000 0.829 173 D CB -0.426 40.250 40.800 -0.206 0.000 0.961 173 D HN 0.691 nan 8.370 nan 0.000 0.460 174 I N -1.240 118.857 120.570 -0.788 0.000 2.394 174 I HA -0.147 4.024 4.170 0.001 0.000 0.251 174 I C 1.575 177.351 176.117 -0.569 0.000 1.136 174 I CA 1.141 61.870 61.300 -0.950 0.000 1.425 174 I CB -0.381 36.767 38.000 -1.421 0.000 1.079 174 I HN -0.196 nan 8.210 nan 0.000 0.425 175 N N 1.199 119.666 118.700 -0.388 0.000 2.171 175 N HA -0.106 4.635 4.740 0.001 0.000 0.184 175 N C 1.832 177.229 175.510 -0.188 0.000 1.021 175 N CA 1.889 54.802 53.050 -0.228 0.000 0.854 175 N CB -0.334 38.090 38.487 -0.105 0.000 0.994 175 N HN 0.295 nan 8.380 nan 0.000 0.426 176 T N 0.381 114.828 114.554 -0.178 0.000 2.652 176 T HA -0.148 4.203 4.350 0.001 0.000 0.267 176 T C 1.542 176.163 174.700 -0.132 0.000 1.039 176 T CA 1.022 63.047 62.100 -0.126 0.000 1.153 176 T CB -0.512 68.295 68.868 -0.103 0.000 0.863 176 T HN 0.201 nan 8.240 nan 0.000 0.428 177 F N 1.607 121.330 119.950 -0.378 0.000 2.091 177 F HA -0.130 4.398 4.527 0.001 0.000 0.299 177 F C 2.231 177.898 175.800 -0.221 0.000 1.103 177 F CA 1.459 59.249 58.000 -0.350 0.000 1.228 177 F CB -0.530 38.049 39.000 -0.703 0.000 0.984 177 F HN 0.115 nan 8.300 nan 0.000 0.477 178 M N -0.961 118.402 119.600 -0.395 0.000 2.229 178 M HA -0.174 4.307 4.480 0.001 0.000 0.264 178 M C 2.039 178.127 176.300 -0.353 0.000 1.063 178 M CA 1.230 56.270 55.300 -0.433 0.000 1.114 178 M CB -0.431 32.014 32.600 -0.259 0.000 1.387 178 M HN 0.056 nan 8.290 nan 0.000 0.420 179 V N 1.077 120.839 119.914 -0.254 0.000 2.379 179 V HA -0.255 3.866 4.120 0.001 0.000 0.245 179 V C 2.459 178.438 176.094 -0.190 0.000 1.044 179 V CA 1.912 64.095 62.300 -0.194 0.000 1.036 179 V CB -0.869 30.875 31.823 -0.133 0.000 0.664 179 V HN 0.599 nan 8.190 nan 0.000 0.453 180 Q N -0.905 118.779 119.800 -0.194 0.000 2.224 180 Q HA -0.208 4.133 4.340 0.001 0.000 0.203 180 Q C 1.977 177.841 176.000 -0.226 0.000 0.970 180 Q CA 1.092 56.799 55.803 -0.160 0.000 0.865 180 Q CB -0.333 28.351 28.738 -0.089 0.000 0.922 180 Q HN 0.472 nan 8.270 nan 0.000 0.445 181 Q N 0.975 120.559 119.800 -0.361 0.000 2.123 181 Q HA 0.063 4.403 4.340 0.001 0.000 0.199 181 Q C 2.110 177.952 176.000 -0.263 0.000 0.966 181 Q CA 0.883 56.456 55.803 -0.385 0.000 0.845 181 Q CB -0.054 28.317 28.738 -0.612 0.000 0.907 181 Q HN 0.504 nan 8.270 nan 0.000 0.439 182 I N 0.199 120.620 120.570 -0.247 0.000 2.394 182 I HA -0.225 3.945 4.170 0.001 0.000 0.251 182 I C 2.004 178.100 176.117 -0.035 0.000 1.136 182 I CA 0.657 61.868 61.300 -0.148 0.000 1.425 182 I CB -0.110 37.778 38.000 -0.186 0.000 1.079 182 I HN 0.119 nan 8.210 nan 0.000 0.425 183 I N 0.637 121.144 120.570 -0.106 0.000 2.162 183 I HA -0.266 3.905 4.170 0.001 0.000 0.238 183 I C 2.384 178.433 176.117 -0.113 0.000 1.076 183 I CA 1.344 62.588 61.300 -0.094 0.000 1.353 183 I CB -0.389 37.564 38.000 -0.078 0.000 1.063 183 I HN 0.049 nan 8.210 nan 0.000 0.408 184 K N 0.372 120.653 120.400 -0.199 0.000 2.173 184 K HA -0.263 4.058 4.320 0.001 0.000 0.207 184 K C 2.014 178.412 176.600 -0.336 0.000 1.046 184 K CA 1.854 57.907 56.287 -0.391 0.000 0.929 184 K CB -0.404 31.692 32.500 -0.673 0.000 0.720 184 K HN 0.215 nan 8.250 nan 0.000 0.453 185 F N 1.885 121.674 119.950 -0.269 0.000 2.075 185 F HA -0.243 4.285 4.527 0.001 0.000 0.297 185 F C 2.435 178.203 175.800 -0.054 0.000 1.113 185 F CA 2.099 60.084 58.000 -0.025 0.000 1.218 185 F CB -0.989 37.951 39.000 -0.099 0.000 0.984 185 F HN 0.080 nan 8.300 nan 0.000 0.472 186 T N -1.457 112.885 114.554 -0.354 0.000 2.881 186 T HA -0.170 4.181 4.350 0.001 0.000 0.270 186 T C 1.813 176.397 174.700 -0.194 0.000 1.068 186 T CA 1.233 62.957 62.100 -0.627 0.000 1.131 186 T CB -0.563 67.677 68.868 -1.047 0.000 0.871 186 T HN 0.292 nan 8.240 nan 0.000 0.479 187 K N 1.180 121.553 120.400 -0.045 0.000 2.211 187 K HA -0.040 4.281 4.320 0.001 0.000 0.203 187 K C 0.978 177.611 176.600 0.055 0.000 1.050 187 K CA 1.160 57.490 56.287 0.072 0.000 0.945 187 K CB -0.293 32.224 32.500 0.028 0.000 0.732 187 K HN 0.389 nan 8.250 nan 0.000 0.451 188 D N 0.602 121.007 120.400 0.009 0.000 2.319 188 D HA 0.091 4.731 4.640 0.001 0.000 0.230 188 D C -0.331 175.952 176.300 -0.027 0.000 1.094 188 D CA 0.314 54.330 54.000 0.027 0.000 0.856 188 D CB -0.005 40.843 40.800 0.080 0.000 0.915 188 D HN 0.041 nan 8.370 nan 0.000 0.517 189 L N 0.474 121.685 121.223 -0.019 0.000 2.337 189 L HA 0.294 4.635 4.340 0.001 0.000 0.269 189 L C -1.581 175.370 176.870 0.135 0.000 1.018 189 L CA -1.758 53.101 54.840 0.033 0.000 0.876 189 L CB 2.086 44.143 42.059 -0.002 0.000 1.236 189 L HN -0.250 nan 8.230 nan 0.000 0.436 190 P HA -0.227 nan 4.420 nan 0.000 0.216 190 P C 1.746 179.100 177.300 0.090 0.000 1.157 190 P CA 1.494 64.636 63.100 0.071 0.000 0.880 190 P CB 0.295 32.019 31.700 0.041 0.000 0.791 191 L N -3.116 118.173 121.223 0.110 0.000 2.127 191 L HA -0.206 4.134 4.340 0.001 0.000 0.211 191 L C 2.367 179.386 176.870 0.248 0.000 1.089 191 L CA 1.384 56.286 54.840 0.103 0.000 0.757 191 L CB -0.738 41.331 42.059 0.016 0.000 0.899 191 L HN -0.008 nan 8.230 nan 0.000 0.434 192 F N 0.588 120.667 119.950 0.214 0.000 2.059 192 F HA -0.047 4.480 4.527 0.001 0.000 0.289 192 F C 2.609 178.463 175.800 0.090 0.000 1.128 192 F CA 1.098 59.229 58.000 0.218 0.000 1.181 192 F CB -0.267 38.779 39.000 0.077 0.000 1.012 192 F HN -0.203 nan 8.300 nan 0.000 0.473 193 R N 0.172 120.664 120.500 -0.013 0.000 2.355 193 R HA -0.109 4.231 4.340 0.001 0.000 0.219 193 R C 1.957 178.181 176.300 -0.128 0.000 1.107 193 R CA 0.882 56.903 56.100 -0.132 0.000 1.021 193 R CB -1.232 29.083 30.300 0.025 0.000 0.852 193 R HN 0.240 nan 8.270 nan 0.000 0.475 194 S N 0.104 115.755 115.700 -0.082 0.000 2.671 194 S HA 0.198 4.668 4.470 0.001 0.000 0.220 194 S C 0.562 175.113 174.600 -0.083 0.000 0.951 194 S CA -0.218 57.948 58.200 -0.057 0.000 0.932 194 S CB 0.065 63.255 63.200 -0.016 0.000 0.777 194 S HN 0.080 nan 8.310 nan 0.000 0.508 195 L N 0.857 121.985 121.223 -0.159 0.000 2.331 195 L HA 0.454 4.795 4.340 0.001 0.000 0.268 195 L C 0.633 177.415 176.870 -0.147 0.000 1.015 195 L CA -1.051 53.702 54.840 -0.144 0.000 0.807 195 L CB 0.889 42.839 42.059 -0.181 0.000 1.293 195 L HN -0.064 nan 8.230 nan 0.000 0.451 196 T N 0.594 115.088 114.554 -0.100 0.000 2.939 196 T HA -0.081 4.270 4.350 0.001 0.000 0.319 196 T C 0.931 175.566 174.700 -0.108 0.000 1.082 196 T CA -0.098 61.954 62.100 -0.080 0.000 1.133 196 T CB 0.488 69.325 68.868 -0.052 0.000 1.019 196 T HN 0.515 nan 8.240 nan 0.000 0.548 197 M N 2.404 121.954 119.600 -0.084 0.000 2.080 197 M HA -0.126 4.355 4.480 0.001 0.000 0.260 197 M C 2.122 178.383 176.300 -0.065 0.000 1.068 197 M CA 1.698 56.950 55.300 -0.082 0.000 1.109 197 M CB -0.600 31.970 32.600 -0.051 0.000 1.342 197 M HN 0.752 nan 8.290 nan 0.000 0.405 198 E N -1.333 118.840 120.200 -0.045 0.000 2.268 198 E HA -0.190 4.160 4.350 0.001 0.000 0.195 198 E C 1.286 177.869 176.600 -0.028 0.000 0.995 198 E CA 1.231 57.614 56.400 -0.028 0.000 0.836 198 E CB -0.516 29.173 29.700 -0.019 0.000 0.763 198 E HN 0.532 nan 8.360 nan 0.000 0.491 199 D N 1.568 121.939 120.400 -0.048 0.000 2.123 199 D HA -0.095 4.546 4.640 0.001 0.000 0.200 199 D C 2.025 178.295 176.300 -0.050 0.000 0.976 199 D CA 0.881 54.856 54.000 -0.041 0.000 0.831 199 D CB -0.081 40.688 40.800 -0.051 0.000 0.974 199 D HN 0.231 nan 8.370 nan 0.000 0.469 200 Q N -0.068 119.649 119.800 -0.140 0.000 2.170 200 Q HA -0.114 4.226 4.340 0.001 0.000 0.203 200 Q C 2.078 178.131 176.000 0.088 0.000 0.976 200 Q CA 0.638 56.347 55.803 -0.158 0.000 0.858 200 Q CB 0.165 28.684 28.738 -0.364 0.000 0.907 200 Q HN 0.335 nan 8.270 nan 0.000 0.433 201 I N 0.543 121.130 120.570 0.029 0.000 2.163 201 I HA -0.207 3.963 4.170 0.001 0.000 0.240 201 I C 2.180 178.322 176.117 0.042 0.000 1.081 201 I CA 1.257 62.581 61.300 0.040 0.000 1.353 201 I CB -1.267 36.741 38.000 0.013 0.000 1.054 201 I HN 0.091 nan 8.210 nan 0.000 0.407 202 S N 1.208 116.926 115.700 0.030 0.000 2.400 202 S HA -0.109 4.362 4.470 0.001 0.000 0.232 202 S C 2.090 176.712 174.600 0.037 0.000 1.025 202 S CA 1.161 59.377 58.200 0.027 0.000 0.993 202 S CB -0.351 62.862 63.200 0.022 0.000 0.808 202 S HN 0.385 nan 8.310 nan 0.000 0.478 203 L N -0.056 121.209 121.223 0.070 0.000 2.209 203 L HA 0.035 4.376 4.340 0.001 0.000 0.207 203 L C 2.185 179.069 176.870 0.023 0.000 1.094 203 L CA 0.417 55.297 54.840 0.066 0.000 0.790 203 L CB -0.365 41.785 42.059 0.151 0.000 0.932 203 L HN 0.254 nan 8.230 nan 0.000 0.447 204 L N 0.244 121.503 121.223 0.060 0.000 2.023 204 L HA -0.147 4.193 4.340 0.001 0.000 0.205 204 L C 2.485 179.338 176.870 -0.028 0.000 1.073 204 L CA 1.774 56.613 54.840 -0.002 0.000 0.745 204 L CB -0.553 41.533 42.059 0.045 0.000 0.900 204 L HN 0.083 nan 8.230 nan 0.000 0.435 205 K N -1.064 119.332 120.400 -0.007 0.000 2.152 205 K HA -0.127 4.193 4.320 0.001 0.000 0.206 205 K C 1.883 178.465 176.600 -0.030 0.000 1.048 205 K CA 1.201 57.477 56.287 -0.018 0.000 0.933 205 K CB -0.523 31.975 32.500 -0.003 0.000 0.721 205 K HN 0.489 nan 8.250 nan 0.000 0.447 206 G N 0.107 108.892 108.800 -0.026 0.000 2.494 206 G HA2 -0.021 3.940 3.960 0.001 0.000 0.216 206 G HA3 -0.021 3.940 3.960 0.001 0.000 0.216 206 G C 1.142 176.006 174.900 -0.061 0.000 1.140 206 G CA 0.614 45.694 45.100 -0.034 0.000 0.801 206 G HN 0.325 nan 8.290 nan 0.000 0.536 207 A N -0.470 122.304 122.820 -0.077 0.000 2.600 207 A HA 0.749 5.070 4.320 0.001 0.000 0.252 207 A C 2.077 179.588 177.584 -0.121 0.000 1.200 207 A CA 1.161 53.139 52.037 -0.099 0.000 0.981 207 A CB 0.020 18.963 19.000 -0.095 0.000 1.207 207 A HN 0.455 nan 8.150 nan 0.000 0.577 208 A N 0.202 122.947 122.820 -0.124 0.000 1.859 208 A HA -0.088 4.233 4.320 0.001 0.000 0.217 208 A C 2.044 179.520 177.584 -0.180 0.000 1.198 208 A CA 2.239 54.191 52.037 -0.142 0.000 0.629 208 A CB -1.010 17.914 19.000 -0.125 0.000 0.830 208 A HN 0.547 nan 8.150 nan 0.000 0.446 209 V N -0.029 119.749 119.914 -0.226 0.000 2.332 209 V HA -0.301 3.819 4.120 0.001 0.000 0.248 209 V C 2.434 178.398 176.094 -0.218 0.000 1.055 209 V CA 2.436 64.538 62.300 -0.330 0.000 1.038 209 V CB -0.971 30.514 31.823 -0.564 0.000 0.651 209 V HN 0.655 nan 8.190 nan 0.000 0.450 210 E N -0.147 119.951 120.200 -0.171 0.000 2.085 210 E HA -0.206 4.144 4.350 0.001 0.000 0.194 210 E C 2.152 178.706 176.600 -0.077 0.000 0.994 210 E CA 1.580 57.902 56.400 -0.129 0.000 0.801 210 E CB -0.216 29.408 29.700 -0.127 0.000 0.743 210 E HN 0.566 nan 8.360 nan 0.000 0.453 211 I N 0.914 121.431 120.570 -0.087 0.000 2.315 211 I HA -0.244 3.926 4.170 0.001 0.000 0.248 211 I C 2.479 178.554 176.117 -0.071 0.000 1.117 211 I CA 0.556 61.818 61.300 -0.063 0.000 1.404 211 I CB -0.126 37.817 38.000 -0.095 0.000 1.071 211 I HN 0.171 nan 8.210 nan 0.000 0.419 212 L N 0.340 121.479 121.223 -0.140 0.000 2.012 212 L HA -0.290 4.051 4.340 0.001 0.000 0.210 212 L C 2.807 179.612 176.870 -0.109 0.000 1.073 212 L CA 1.782 56.512 54.840 -0.183 0.000 0.748 212 L CB -0.538 41.329 42.059 -0.320 0.000 0.891 212 L HN 0.311 nan 8.230 nan 0.000 0.431 213 H N -0.217 118.875 119.070 0.038 0.000 2.389 213 H HA -0.098 4.459 4.556 0.001 0.000 0.299 213 H C 2.394 177.890 175.328 0.280 0.000 1.081 213 H CA 1.962 58.114 56.048 0.174 0.000 1.345 213 H CB -0.126 29.607 29.762 -0.049 0.000 1.393 213 H HN 0.448 nan 8.280 nan 0.000 0.520 214 I N 1.028 121.782 120.570 0.307 0.000 2.264 214 I HA -0.253 3.918 4.170 0.001 0.000 0.248 214 I C 2.506 178.744 176.117 0.202 0.000 1.111 214 I CA 1.490 62.984 61.300 0.323 0.000 1.382 214 I CB -0.175 37.978 38.000 0.254 0.000 1.060 214 I HN 0.230 nan 8.210 nan 0.000 0.418 215 S N 0.832 116.632 115.700 0.166 0.000 2.406 215 S HA -0.084 4.386 4.470 0.001 0.000 0.224 215 S C 1.908 176.653 174.600 0.241 0.000 1.030 215 S CA 0.269 58.574 58.200 0.176 0.000 0.958 215 S CB -0.708 62.604 63.200 0.187 0.000 0.811 215 S HN 0.337 nan 8.310 nan 0.000 0.489 216 L N 3.202 124.627 121.223 0.337 0.000 2.131 216 L HA 0.004 4.345 4.340 0.001 0.000 0.210 216 L C 2.078 179.065 176.870 0.195 0.000 1.092 216 L CA 1.632 56.641 54.840 0.281 0.000 0.759 216 L CB -1.141 41.141 42.059 0.372 0.000 0.903 216 L HN 0.431 nan 8.230 nan 0.000 0.435 217 N N -0.807 118.119 118.700 0.378 0.000 2.258 217 N HA -0.250 4.491 4.740 0.001 0.000 0.187 217 N C 1.569 177.141 175.510 0.104 0.000 1.012 217 N CA 1.772 55.057 53.050 0.393 0.000 0.870 217 N CB 0.001 38.665 38.487 0.294 0.000 0.977 217 N HN 0.681 nan 8.380 nan 0.000 0.434 218 T N -2.453 111.997 114.554 -0.174 0.000 3.051 218 T HA -0.078 4.272 4.350 0.001 0.000 0.269 218 T C 1.774 176.378 174.700 -0.159 0.000 1.127 218 T CA 1.596 63.558 62.100 -0.229 0.000 1.107 218 T CB -0.467 68.200 68.868 -0.336 0.000 0.898 218 T HN 0.303 nan 8.240 nan 0.000 0.517 219 T N -1.998 112.448 114.554 -0.180 0.000 3.044 219 T HA 0.297 4.648 4.350 0.001 0.000 0.250 219 T C 0.234 174.973 174.700 0.064 0.000 1.081 219 T CA -0.747 61.307 62.100 -0.077 0.000 1.040 219 T CB -0.586 68.192 68.868 -0.150 0.000 0.962 219 T HN 0.316 nan 8.240 nan 0.000 0.506 220 F N 2.643 122.476 119.950 -0.194 0.000 2.495 220 F HA 0.486 5.014 4.527 0.001 0.000 0.365 220 F C 0.124 175.823 175.800 -0.168 0.000 1.090 220 F CA -1.966 55.766 58.000 -0.447 0.000 1.235 220 F CB 0.451 39.108 39.000 -0.572 0.000 1.119 220 F HN 0.245 nan 8.300 nan 0.000 0.562 221 C N 8.495 127.302 119.300 -0.822 0.000 2.319 221 C HA 0.406 4.867 4.460 0.001 0.000 0.323 221 C C 1.262 175.750 174.990 -0.836 0.000 1.277 221 C CA -0.846 57.845 59.018 -0.546 0.000 1.517 221 C CB -0.713 26.956 27.740 -0.118 0.000 2.206 221 C HN 1.071 nan 8.230 nan 0.000 0.486 222 L N 3.299 124.211 121.223 -0.518 0.000 2.056 222 L HA -0.127 4.214 4.340 0.001 0.000 0.207 222 L C 2.769 179.521 176.870 -0.196 0.000 1.078 222 L CA 1.638 56.281 54.840 -0.329 0.000 0.749 222 L CB -0.492 41.498 42.059 -0.115 0.000 0.901 222 L HN 0.879 nan 8.230 nan 0.000 0.433 223 Q N -0.296 119.416 119.800 -0.146 0.000 2.234 223 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 223 Q C 1.702 177.662 176.000 -0.066 0.000 0.980 223 Q CA 2.150 57.902 55.803 -0.084 0.000 0.869 223 Q CB 0.104 28.795 28.738 -0.078 0.000 0.912 223 Q HN 0.619 nan 8.270 nan 0.000 0.436 224 T N -4.922 109.574 114.554 -0.096 0.000 2.975 224 T HA 0.191 4.541 4.350 0.001 0.000 0.261 224 T C 0.031 174.689 174.700 -0.069 0.000 0.984 224 T CA 0.277 62.360 62.100 -0.029 0.000 0.911 224 T CB 0.312 69.222 68.868 0.071 0.000 1.127 224 T HN 0.415 nan 8.240 nan 0.000 0.514 225 E N 0.828 120.870 120.200 -0.263 0.000 2.971 225 E HA -0.176 4.175 4.350 0.001 0.000 0.278 225 E C -0.514 176.010 176.600 -0.128 0.000 1.009 225 E CA 0.381 56.625 56.400 -0.260 0.000 0.862 225 E CB -2.078 27.687 29.700 0.108 0.000 1.436 225 E HN 0.743 nan 8.360 nan 0.000 0.434 226 N N -0.562 117.977 118.700 -0.267 0.000 2.472 226 N HA 0.509 5.250 4.740 0.001 0.000 0.289 226 N C -0.698 174.588 175.510 -0.373 0.000 1.156 226 N CA -0.600 52.320 53.050 -0.216 0.000 0.940 226 N CB 0.676 38.941 38.487 -0.371 0.000 1.200 226 N HN -0.125 nan 8.380 nan 0.000 0.511 227 F N 1.522 121.368 119.950 -0.173 0.000 2.404 227 F HA 0.387 4.914 4.527 0.001 0.000 0.354 227 F C -0.561 175.106 175.800 -0.222 0.000 1.122 227 F CA -0.438 57.548 58.000 -0.024 0.000 1.080 227 F CB 0.504 39.582 39.000 0.131 0.000 1.131 227 F HN 0.307 nan 8.300 nan 0.000 0.471 228 F N 2.932 123.013 119.950 0.219 0.000 2.325 228 F HA 0.389 4.916 4.527 0.001 0.000 0.369 228 F C -0.434 175.453 175.800 0.145 0.000 1.095 228 F CA -0.740 57.353 58.000 0.156 0.000 1.082 228 F CB 0.895 39.913 39.000 0.031 0.000 1.289 228 F HN 0.281 nan 8.300 nan 0.000 0.462 229 C N 3.434 122.947 119.300 0.354 0.000 2.294 229 C HA 0.731 5.191 4.460 0.001 0.000 0.319 229 C C 1.062 176.189 174.990 0.228 0.000 1.164 229 C CA -0.564 58.620 59.018 0.277 0.000 1.497 229 C CB -0.261 27.716 27.740 0.395 0.000 2.061 229 C HN 1.197 nan 8.230 nan 0.000 0.438 230 G N 5.650 114.556 108.800 0.177 0.000 2.596 230 G HA2 -0.228 3.732 3.960 0.001 0.000 0.295 230 G HA3 -0.228 3.732 3.960 0.001 0.000 0.295 230 G C -1.581 173.423 174.900 0.174 0.000 1.240 230 G CA 0.290 45.483 45.100 0.154 0.000 0.985 230 G HN 0.409 nan 8.290 nan 0.000 0.555 231 P HA 0.202 nan 4.420 nan 0.000 0.230 231 P C 0.772 178.096 177.300 0.040 0.000 1.158 231 P CA 0.644 63.858 63.100 0.190 0.000 0.769 231 P CB -0.008 31.901 31.700 0.349 0.000 0.807 232 L N -1.165 120.014 121.223 -0.074 0.000 2.379 232 L HA 0.390 4.730 4.340 0.001 0.000 0.269 232 L C 0.187 176.971 176.870 -0.143 0.000 1.084 232 L CA -0.912 53.744 54.840 -0.307 0.000 0.802 232 L CB 1.285 43.069 42.059 -0.458 0.000 1.175 232 L HN -0.118 nan 8.230 nan 0.000 0.448 233 C N 2.188 121.277 119.300 -0.352 0.000 2.547 233 C HA 0.452 4.913 4.460 0.001 0.000 0.327 233 C C -0.633 174.132 174.990 -0.375 0.000 1.076 233 C CA -0.633 58.188 59.018 -0.329 0.000 1.390 233 C CB -0.579 27.139 27.740 -0.036 0.000 1.918 233 C HN 0.601 nan 8.230 nan 0.000 0.438 234 Y N 4.691 124.944 120.300 -0.080 0.000 2.383 234 Y HA 0.450 5.001 4.550 0.001 0.000 0.344 234 Y C 0.899 176.875 175.900 0.128 0.000 0.986 234 Y CA 0.093 58.231 58.100 0.063 0.000 1.175 234 Y CB 0.768 39.306 38.460 0.130 0.000 1.152 234 Y HN 0.517 nan 8.280 nan 0.000 0.511 235 K N 2.446 122.996 120.400 0.250 0.000 2.139 235 K HA 0.344 4.665 4.320 0.001 0.000 0.243 235 K C 0.518 177.280 176.600 0.269 0.000 0.983 235 K CA -0.778 55.647 56.287 0.229 0.000 0.890 235 K CB 1.211 33.816 32.500 0.176 0.000 1.090 235 K HN 0.616 nan 8.250 nan 0.000 0.445 236 M N 0.764 120.501 119.600 0.228 0.000 2.175 236 M HA -0.131 4.350 4.480 0.001 0.000 0.264 236 M C 1.466 177.875 176.300 0.182 0.000 1.063 236 M CA 1.651 57.056 55.300 0.175 0.000 1.119 236 M CB -0.281 32.396 32.600 0.128 0.000 1.377 236 M HN 0.597 nan 8.290 nan 0.000 0.415 237 E N 0.869 121.192 120.200 0.205 0.000 2.048 237 E HA -0.240 4.110 4.350 0.001 0.000 0.202 237 E C 1.743 178.503 176.600 0.266 0.000 1.021 237 E CA 1.880 58.411 56.400 0.218 0.000 0.825 237 E CB -0.391 29.421 29.700 0.186 0.000 0.756 237 E HN 0.463 nan 8.360 nan 0.000 0.454 238 D N 0.166 120.750 120.400 0.306 0.000 2.157 238 D HA -0.281 4.359 4.640 0.001 0.000 0.191 238 D C 1.886 178.426 176.300 0.399 0.000 1.004 238 D CA 1.729 55.983 54.000 0.423 0.000 0.854 238 D CB -0.444 40.653 40.800 0.494 0.000 0.936 238 D HN 0.277 nan 8.370 nan 0.000 0.446 239 A N 0.918 123.870 122.820 0.220 0.000 1.902 239 A HA -0.137 4.183 4.320 0.001 0.000 0.217 239 A C 2.570 180.269 177.584 0.192 0.000 1.181 239 A CA 2.304 54.343 52.037 0.003 0.000 0.623 239 A CB -0.902 18.004 19.000 -0.157 0.000 0.818 239 A HN 0.251 nan 8.150 nan 0.000 0.443 240 V N -1.938 118.101 119.914 0.208 0.000 2.295 240 V HA -0.267 3.854 4.120 0.001 0.000 0.246 240 V C 2.368 178.591 176.094 0.215 0.000 1.049 240 V CA 2.860 65.296 62.300 0.226 0.000 1.024 240 V CB -1.383 30.602 31.823 0.271 0.000 0.648 240 V HN 0.686 nan 8.190 nan 0.000 0.447 241 H N 1.669 120.828 119.070 0.147 0.000 2.422 241 H HA 0.023 4.580 4.556 0.001 0.000 0.298 241 H C 2.098 177.493 175.328 0.111 0.000 1.098 241 H CA 1.959 58.089 56.048 0.137 0.000 1.315 241 H CB -0.542 29.310 29.762 0.150 0.000 1.382 241 H HN 0.563 nan 8.280 nan 0.000 0.523 242 A N -1.144 121.701 122.820 0.040 0.000 2.067 242 A HA 0.202 4.522 4.320 0.001 0.000 0.219 242 A C 2.227 179.643 177.584 -0.280 0.000 1.158 242 A CA 1.387 53.378 52.037 -0.077 0.000 0.661 242 A CB -0.578 18.483 19.000 0.102 0.000 0.801 242 A HN 0.815 nan 8.150 nan 0.000 0.452 243 G N -2.793 105.877 108.800 -0.216 0.000 2.255 243 G HA2 -0.144 3.816 3.960 0.001 0.000 0.196 243 G HA3 -0.144 3.816 3.960 0.001 0.000 0.196 243 G C 0.108 174.835 174.900 -0.288 0.000 0.998 243 G CA -0.175 44.760 45.100 -0.275 0.000 0.656 243 G HN 0.313 nan 8.290 nan 0.000 0.490 244 F N 2.049 121.966 119.950 -0.056 0.000 2.490 244 F HA 0.446 4.974 4.527 0.001 0.000 0.336 244 F C 1.392 177.229 175.800 0.061 0.000 1.178 244 F CA -0.013 57.974 58.000 -0.021 0.000 1.301 244 F CB 0.453 39.445 39.000 -0.014 0.000 1.175 244 F HN 0.020 nan 8.300 nan 0.000 0.593 245 Q N 0.867 120.843 119.800 0.293 0.000 2.337 245 Q HA -0.079 4.261 4.340 0.001 0.000 0.270 245 Q C 0.542 176.705 176.000 0.270 0.000 1.002 245 Q CA 0.042 55.991 55.803 0.243 0.000 0.888 245 Q CB 0.511 29.370 28.738 0.203 0.000 1.222 245 Q HN 0.771 nan 8.270 nan 0.000 0.400 246 Y N 3.081 123.449 120.300 0.114 0.000 2.181 246 Y HA -0.252 4.298 4.550 0.001 0.000 0.288 246 Y C 1.794 177.723 175.900 0.048 0.000 1.146 246 Y CA 1.835 59.980 58.100 0.075 0.000 1.164 246 Y CB 0.410 38.904 38.460 0.057 0.000 0.982 246 Y HN 0.692 nan 8.280 nan 0.000 0.515 247 E N -0.211 120.108 120.200 0.199 0.000 2.058 247 E HA -0.265 4.085 4.350 0.001 0.000 0.194 247 E C 2.101 178.704 176.600 0.006 0.000 0.997 247 E CA 1.611 58.066 56.400 0.092 0.000 0.801 247 E CB -1.004 28.769 29.700 0.122 0.000 0.746 247 E HN 0.555 nan 8.360 nan 0.000 0.450 248 F N 1.780 121.687 119.950 -0.072 0.000 2.069 248 F HA -0.211 4.316 4.527 0.001 0.000 0.298 248 F C 2.084 177.788 175.800 -0.160 0.000 1.113 248 F CA 1.086 59.026 58.000 -0.100 0.000 1.214 248 F CB -0.369 38.595 39.000 -0.060 0.000 0.978 248 F HN -0.064 nan 8.300 nan 0.000 0.474 249 L N 0.769 121.741 121.223 -0.418 0.000 2.079 249 L HA -0.220 4.120 4.340 0.001 0.000 0.210 249 L C 2.509 179.094 176.870 -0.475 0.000 1.081 249 L CA 1.865 56.384 54.840 -0.535 0.000 0.752 249 L CB -1.664 40.204 42.059 -0.318 0.000 0.896 249 L HN 0.362 nan 8.230 nan 0.000 0.433 250 E N -0.533 119.374 120.200 -0.489 0.000 2.110 250 E HA -0.206 4.145 4.350 0.001 0.000 0.193 250 E C 2.266 178.516 176.600 -0.582 0.000 0.988 250 E CA 1.456 57.542 56.400 -0.524 0.000 0.804 250 E CB 0.244 29.632 29.700 -0.520 0.000 0.745 250 E HN 0.481 nan 8.360 nan 0.000 0.458 251 S N 0.039 115.470 115.700 -0.449 0.000 2.428 251 S HA -0.065 4.405 4.470 0.001 0.000 0.230 251 S C 1.986 176.441 174.600 -0.240 0.000 1.014 251 S CA 0.454 58.454 58.200 -0.333 0.000 0.957 251 S CB -0.208 62.873 63.200 -0.198 0.000 0.784 251 S HN 0.254 nan 8.310 nan 0.000 0.499 252 I N 0.878 121.241 120.570 -0.344 0.000 2.277 252 I HA -0.020 4.150 4.170 0.001 0.000 0.243 252 I C 2.482 178.610 176.117 0.017 0.000 1.094 252 I CA 0.888 62.045 61.300 -0.238 0.000 1.393 252 I CB -0.313 37.424 38.000 -0.438 0.000 1.078 252 I HN 0.346 nan 8.210 nan 0.000 0.417 253 L N 0.395 121.588 121.223 -0.050 0.000 2.191 253 L HA -0.266 4.074 4.340 0.001 0.000 0.212 253 L C 2.472 179.394 176.870 0.087 0.000 1.103 253 L CA 1.738 56.592 54.840 0.023 0.000 0.769 253 L CB -0.521 41.571 42.059 0.055 0.000 0.908 253 L HN 0.391 nan 8.230 nan 0.000 0.438 254 H N -1.503 117.539 119.070 -0.045 0.000 2.299 254 H HA -0.239 4.318 4.556 0.001 0.000 0.302 254 H C 2.050 177.345 175.328 -0.055 0.000 1.078 254 H CA 1.527 57.553 56.048 -0.037 0.000 1.323 254 H CB -0.099 29.649 29.762 -0.024 0.000 1.381 254 H HN 0.370 nan 8.280 nan 0.000 0.498 255 F N 1.661 121.582 119.950 -0.048 0.000 2.091 255 F HA -0.300 4.227 4.527 0.000 0.000 0.299 255 F C 2.517 178.161 175.800 -0.261 0.000 1.103 255 F CA 1.701 59.592 58.000 -0.180 0.000 1.228 255 F CB -0.544 38.279 39.000 -0.294 0.000 0.984 255 F HN 0.235 nan 8.300 nan 0.000 0.477 256 H N 0.392 119.247 119.070 -0.359 0.000 2.353 256 H HA -0.102 4.455 4.556 0.001 0.000 0.300 256 H C 2.240 177.222 175.328 -0.576 0.000 1.090 256 H CA 1.730 57.369 56.048 -0.682 0.000 1.327 256 H CB -0.260 28.845 29.762 -1.096 0.000 1.383 256 H HN 0.362 nan 8.280 nan 0.000 0.508 257 K N 0.665 120.914 120.400 -0.251 0.000 2.097 257 K HA -0.116 4.205 4.320 0.001 0.000 0.206 257 K C 1.924 178.481 176.600 -0.071 0.000 1.049 257 K CA 1.113 57.436 56.287 0.061 0.000 0.933 257 K CB -0.038 32.522 32.500 0.100 0.000 0.717 257 K HN 0.396 nan 8.250 nan 0.000 0.442 258 N N 0.905 119.496 118.700 -0.182 0.000 2.022 258 N HA -0.174 4.566 4.740 0.001 0.000 0.194 258 N C 1.756 177.107 175.510 -0.266 0.000 1.057 258 N CA 0.720 53.647 53.050 -0.206 0.000 0.849 258 N CB -0.174 38.189 38.487 -0.206 0.000 1.044 258 N HN -0.035 nan 8.380 nan 0.000 0.424 259 L N 1.865 122.822 121.223 -0.443 0.000 2.089 259 L HA -0.190 4.150 4.340 0.001 0.000 0.213 259 L C 1.964 178.695 176.870 -0.232 0.000 1.079 259 L CA 1.781 56.369 54.840 -0.420 0.000 0.758 259 L CB -0.400 41.232 42.059 -0.711 0.000 0.891 259 L HN 0.030 nan 8.230 nan 0.000 0.433 260 K N -0.558 119.755 120.400 -0.145 0.000 2.288 260 K HA 0.048 4.369 4.320 0.001 0.000 0.201 260 K C 1.936 178.390 176.600 -0.244 0.000 1.048 260 K CA 1.089 57.352 56.287 -0.040 0.000 0.956 260 K CB -0.618 31.989 32.500 0.179 0.000 0.746 260 K HN 0.394 nan 8.250 nan 0.000 0.461 261 G N 0.273 108.915 108.800 -0.263 0.000 2.421 261 G HA2 -0.131 3.829 3.960 0.001 0.000 0.217 261 G HA3 -0.131 3.829 3.960 0.001 0.000 0.217 261 G C 1.211 175.802 174.900 -0.515 0.000 1.143 261 G CA 0.449 45.318 45.100 -0.384 0.000 0.784 261 G HN 0.283 nan 8.290 nan 0.000 0.541 262 L N 0.143 121.174 121.223 -0.320 0.000 2.549 262 L HA 0.032 4.372 4.340 0.001 0.000 0.229 262 L C 0.522 177.315 176.870 -0.128 0.000 1.158 262 L CA 0.116 54.838 54.840 -0.196 0.000 0.842 262 L CB -0.746 41.215 42.059 -0.163 0.000 0.952 262 L HN 0.353 nan 8.230 nan 0.000 0.452 263 H N -0.048 118.988 119.070 -0.057 0.000 2.592 263 H HA -0.133 4.423 4.556 0.001 0.000 0.323 263 H C 0.343 175.621 175.328 -0.082 0.000 1.117 263 H CA 0.336 56.361 56.048 -0.039 0.000 1.120 263 H CB -1.856 27.892 29.762 -0.023 0.000 1.561 263 H HN 0.310 nan 8.280 nan 0.000 0.409 264 L N 0.553 121.693 121.223 -0.139 0.000 2.472 264 L HA 0.100 4.440 4.340 0.001 0.000 0.260 264 L C 1.337 178.128 176.870 -0.131 0.000 1.209 264 L CA 0.139 54.807 54.840 -0.287 0.000 0.817 264 L CB 0.481 42.063 42.059 -0.794 0.000 1.106 264 L HN 0.281 nan 8.230 nan 0.000 0.479 265 Q N 0.270 120.029 119.800 -0.068 0.000 2.215 265 Q HA 0.151 4.491 4.340 0.001 0.000 0.256 265 Q C 0.468 176.541 176.000 0.121 0.000 0.972 265 Q CA -0.648 55.197 55.803 0.070 0.000 0.889 265 Q CB 1.779 30.580 28.738 0.104 0.000 1.281 265 Q HN 0.510 nan 8.270 nan 0.000 0.456 266 E N 0.903 121.198 120.200 0.159 0.000 2.114 266 E HA -0.220 4.130 4.350 0.001 0.000 0.199 266 E C -0.937 175.681 176.600 0.029 0.000 1.008 266 E CA 1.602 58.079 56.400 0.128 0.000 0.810 266 E CB -0.439 29.302 29.700 0.068 0.000 0.739 266 E HN 0.434 nan 8.360 nan 0.000 0.456 267 P HA -0.106 nan 4.420 nan 0.000 0.219 267 P C 0.386 177.564 177.300 -0.203 0.000 1.150 267 P CA 1.210 64.202 63.100 -0.179 0.000 0.814 267 P CB 0.078 31.547 31.700 -0.386 0.000 0.787 268 E N -2.082 118.036 120.200 -0.137 0.000 2.158 268 E HA -0.134 4.216 4.350 0.001 0.000 0.191 268 E C 1.613 178.168 176.600 -0.075 0.000 0.982 268 E CA 0.708 57.045 56.400 -0.103 0.000 0.823 268 E CB -0.455 29.199 29.700 -0.077 0.000 0.766 268 E HN 0.283 nan 8.360 nan 0.000 0.468 269 Y N 0.631 120.892 120.300 -0.065 0.000 2.109 269 Y HA -0.205 4.346 4.550 0.001 0.000 0.285 269 Y C 2.445 178.294 175.900 -0.084 0.000 1.131 269 Y CA 1.032 59.092 58.100 -0.067 0.000 1.121 269 Y CB -0.713 37.691 38.460 -0.095 0.000 0.987 269 Y HN -0.061 nan 8.280 nan 0.000 0.495 270 V N -0.021 119.907 119.914 0.023 0.000 2.490 270 V HA -0.228 3.892 4.120 0.001 0.000 0.250 270 V C 2.000 178.148 176.094 0.090 0.000 1.061 270 V CA 1.552 63.854 62.300 0.003 0.000 1.064 270 V CB -0.553 31.239 31.823 -0.051 0.000 0.670 270 V HN 0.462 nan 8.190 nan 0.000 0.461 271 L N -0.735 120.514 121.223 0.043 0.000 2.093 271 L HA -0.148 4.192 4.340 0.001 0.000 0.208 271 L C 2.572 179.492 176.870 0.083 0.000 1.085 271 L CA 2.286 57.159 54.840 0.055 0.000 0.755 271 L CB -0.322 41.736 42.059 -0.002 0.000 0.904 271 L HN 0.425 nan 8.230 nan 0.000 0.435 272 M N -0.767 118.872 119.600 0.066 0.000 2.229 272 M HA -0.161 4.319 4.480 0.001 0.000 0.264 272 M C 2.248 178.605 176.300 0.094 0.000 1.063 272 M CA 1.740 57.079 55.300 0.065 0.000 1.114 272 M CB -0.035 32.595 32.600 0.049 0.000 1.387 272 M HN 0.242 nan 8.290 nan 0.000 0.420 273 A N 0.439 123.330 122.820 0.118 0.000 1.873 273 A HA -0.027 4.293 4.320 0.001 0.000 0.215 273 A C 2.289 179.947 177.584 0.124 0.000 1.186 273 A CA 1.808 53.915 52.037 0.116 0.000 0.616 273 A CB -1.178 17.899 19.000 0.128 0.000 0.823 273 A HN 0.637 nan 8.150 nan 0.000 0.442 274 A N -0.997 121.932 122.820 0.181 0.000 2.015 274 A HA -0.037 4.284 4.320 0.001 0.000 0.219 274 A C 2.186 179.929 177.584 0.266 0.000 1.163 274 A CA 2.099 54.275 52.037 0.232 0.000 0.646 274 A CB -1.078 18.110 19.000 0.313 0.000 0.806 274 A HN 0.446 nan 8.150 nan 0.000 0.448 275 T N -0.033 114.633 114.554 0.187 0.000 2.951 275 T HA 0.101 4.451 4.350 0.001 0.000 0.268 275 T C 2.094 176.869 174.700 0.125 0.000 1.073 275 T CA 1.215 63.416 62.100 0.168 0.000 1.134 275 T CB -0.199 68.732 68.868 0.106 0.000 0.884 275 T HN 0.564 nan 8.240 nan 0.000 0.479 276 A N 1.082 123.947 122.820 0.074 0.000 1.935 276 A HA 0.239 4.559 4.320 0.001 0.000 0.214 276 A C 2.223 179.799 177.584 -0.013 0.000 1.178 276 A CA 0.473 52.525 52.037 0.024 0.000 0.640 276 A CB -0.705 18.296 19.000 0.001 0.000 0.825 276 A HN 0.425 nan 8.150 nan 0.000 0.447 277 L N -1.038 120.144 121.223 -0.068 0.000 1.970 277 L HA -0.110 4.231 4.340 0.001 0.000 0.212 277 L C 0.433 177.137 176.870 -0.277 0.000 1.071 277 L CA 1.454 56.136 54.840 -0.263 0.000 0.751 277 L CB -0.323 41.430 42.059 -0.511 0.000 0.889 277 L HN 0.402 nan 8.230 nan 0.000 0.432 278 F N 0.571 120.566 119.950 0.074 0.000 2.626 278 F HA 0.150 4.677 4.527 0.001 0.000 0.353 278 F C 0.391 176.228 175.800 0.060 0.000 1.230 278 F CA -0.272 57.779 58.000 0.085 0.000 1.298 278 F CB 0.032 39.083 39.000 0.085 0.000 1.670 278 F HN -0.108 nan 8.300 nan 0.000 0.633 279 S N 2.440 118.230 115.700 0.151 0.000 2.478 279 S HA 0.287 4.757 4.470 0.001 0.000 0.312 279 S C -1.739 172.915 174.600 0.090 0.000 1.094 279 S CA -1.143 57.121 58.200 0.107 0.000 1.081 279 S CB 1.969 65.204 63.200 0.057 0.000 1.007 279 S HN 0.125 nan 8.310 nan 0.000 0.475 280 P HA -0.112 nan 4.420 nan 0.000 0.215 280 P C 1.141 178.468 177.300 0.045 0.000 1.157 280 P CA 0.857 63.996 63.100 0.065 0.000 0.859 280 P CB 0.027 31.762 31.700 0.059 0.000 0.786 281 D N -0.770 119.653 120.400 0.038 0.000 2.354 281 D HA -0.154 4.486 4.640 0.001 0.000 0.216 281 D C 0.708 177.021 176.300 0.022 0.000 0.970 281 D CA 0.517 54.533 54.000 0.026 0.000 0.905 281 D CB -0.809 40.004 40.800 0.021 0.000 0.903 281 D HN 0.049 nan 8.370 nan 0.000 0.508 282 R N 2.338 122.854 120.500 0.025 0.000 2.486 282 R HA 0.080 4.420 4.340 0.001 0.000 0.303 282 R C -1.991 174.321 176.300 0.019 0.000 0.958 282 R CA -0.719 55.393 56.100 0.019 0.000 1.077 282 R CB 0.165 30.478 30.300 0.023 0.000 0.921 282 R HN 0.154 nan 8.270 nan 0.000 0.406 283 P HA 0.018 nan 4.420 nan 0.000 0.269 283 P C 0.361 177.669 177.300 0.014 0.000 1.215 283 P CA 0.622 63.730 63.100 0.014 0.000 0.780 283 P CB 0.916 32.623 31.700 0.013 0.000 0.898 284 G N 0.120 108.927 108.800 0.012 0.000 2.241 284 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 284 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 284 G C 0.244 175.151 174.900 0.011 0.000 0.998 284 G CA 0.220 45.326 45.100 0.010 0.000 0.621 284 G HN 0.767 nan 8.290 nan 0.000 0.519 285 V N -0.502 119.422 119.914 0.017 0.000 3.319 285 V HA 0.813 4.934 4.120 0.001 0.000 0.303 285 V C 1.212 177.315 176.094 0.015 0.000 1.094 285 V CA 1.769 64.081 62.300 0.019 0.000 1.106 285 V CB 1.288 33.131 31.823 0.032 0.000 1.099 285 V HN 1.230 nan 8.190 nan 0.000 0.476 286 T N -2.408 112.154 114.554 0.013 0.000 3.358 286 T HA 0.148 4.498 4.350 0.001 0.000 0.263 286 T C 0.824 175.531 174.700 0.012 0.000 0.998 286 T CA -0.091 62.014 62.100 0.009 0.000 1.130 286 T CB -0.241 68.629 68.868 0.003 0.000 1.165 286 T HN 0.594 nan 8.240 nan 0.000 0.426 287 Q N 2.289 122.096 119.800 0.011 0.000 3.151 287 Q HA 0.251 4.591 4.340 0.001 0.000 0.277 287 Q C 1.348 177.362 176.000 0.025 0.000 1.343 287 Q CA -0.074 55.737 55.803 0.013 0.000 0.925 287 Q CB -0.039 28.704 28.738 0.009 0.000 1.771 287 Q HN 0.532 nan 8.270 nan 0.000 0.514 288 R N 1.444 121.959 120.500 0.025 0.000 2.080 288 R HA -0.207 4.134 4.340 0.001 0.000 0.236 288 R C 1.823 178.142 176.300 0.031 0.000 1.137 288 R CA 1.821 57.940 56.100 0.032 0.000 0.943 288 R CB 0.127 30.444 30.300 0.027 0.000 0.846 288 R HN 0.550 nan 8.270 nan 0.000 0.431 289 E N 0.363 120.576 120.200 0.021 0.000 2.085 289 E HA -0.265 4.085 4.350 0.001 0.000 0.194 289 E C 1.836 178.445 176.600 0.014 0.000 0.994 289 E CA 1.659 58.069 56.400 0.016 0.000 0.801 289 E CB -0.081 29.625 29.700 0.010 0.000 0.743 289 E HN 0.446 nan 8.360 nan 0.000 0.453 290 E N 0.120 120.328 120.200 0.014 0.000 2.051 290 E HA -0.185 4.165 4.350 0.001 0.000 0.192 290 E C 2.196 178.806 176.600 0.017 0.000 0.991 290 E CA 1.393 57.798 56.400 0.008 0.000 0.799 290 E CB -0.052 29.652 29.700 0.007 0.000 0.748 290 E HN 0.395 nan 8.360 nan 0.000 0.449 291 I N 0.925 121.523 120.570 0.047 0.000 2.286 291 I HA -0.207 3.963 4.170 0.001 0.000 0.245 291 I C 2.333 178.496 176.117 0.077 0.000 1.104 291 I CA 0.825 62.182 61.300 0.095 0.000 1.397 291 I CB -0.285 37.801 38.000 0.143 0.000 1.072 291 I HN 0.151 nan 8.210 nan 0.000 0.417 292 D N 0.760 121.195 120.400 0.059 0.000 2.172 292 D HA -0.227 4.413 4.640 0.001 0.000 0.196 292 D C 2.159 178.475 176.300 0.027 0.000 0.999 292 D CA 1.422 55.452 54.000 0.051 0.000 0.856 292 D CB 0.014 40.838 40.800 0.039 0.000 0.934 292 D HN 0.240 nan 8.370 nan 0.000 0.453 293 Q N -0.318 119.484 119.800 0.004 0.000 2.061 293 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 293 Q C 2.358 178.324 176.000 -0.057 0.000 0.984 293 Q CA 0.551 56.342 55.803 -0.021 0.000 0.846 293 Q CB -0.454 28.265 28.738 -0.030 0.000 0.902 293 Q HN 0.365 nan 8.270 nan 0.000 0.421 294 L N 0.965 122.122 121.223 -0.110 0.000 2.042 294 L HA -0.226 4.114 4.340 0.001 0.000 0.210 294 L C 2.493 179.265 176.870 -0.164 0.000 1.076 294 L CA 1.810 56.484 54.840 -0.276 0.000 0.749 294 L CB -1.322 40.378 42.059 -0.599 0.000 0.893 294 L HN 0.418 nan 8.230 nan 0.000 0.432 295 Q N -0.119 119.682 119.800 0.001 0.000 1.990 295 Q HA -0.230 4.110 4.340 0.001 0.000 0.200 295 Q C 2.162 178.201 176.000 0.064 0.000 0.980 295 Q CA 1.725 57.584 55.803 0.093 0.000 0.832 295 Q CB -0.110 28.707 28.738 0.132 0.000 0.897 295 Q HN 0.424 nan 8.270 nan 0.000 0.427 296 E N 0.181 120.409 120.200 0.046 0.000 2.130 296 E HA -0.274 4.077 4.350 0.001 0.000 0.196 296 E C 1.850 178.470 176.600 0.033 0.000 0.998 296 E CA 1.438 57.866 56.400 0.047 0.000 0.806 296 E CB -0.003 29.715 29.700 0.031 0.000 0.738 296 E HN 0.460 nan 8.360 nan 0.000 0.459 297 E N -0.268 119.933 120.200 0.001 0.000 2.072 297 E HA -0.200 4.150 4.350 0.001 0.000 0.191 297 E C 2.055 178.660 176.600 0.009 0.000 0.985 297 E CA 0.904 57.297 56.400 -0.013 0.000 0.801 297 E CB -0.005 29.662 29.700 -0.056 0.000 0.750 297 E HN 0.129 nan 8.360 nan 0.000 0.452 298 M N 0.638 120.246 119.600 0.013 0.000 2.159 298 M HA -0.094 4.387 4.480 0.001 0.000 0.263 298 M C 1.936 178.299 176.300 0.104 0.000 1.063 298 M CA 1.687 57.022 55.300 0.059 0.000 1.110 298 M CB -0.324 32.338 32.600 0.104 0.000 1.374 298 M HN 0.235 nan 8.290 nan 0.000 0.411 299 A N -0.426 122.469 122.820 0.124 0.000 1.841 299 A HA -0.112 4.208 4.320 0.001 0.000 0.214 299 A C 2.174 179.861 177.584 0.171 0.000 1.195 299 A CA 1.508 53.667 52.037 0.203 0.000 0.611 299 A CB -1.089 18.051 19.000 0.232 0.000 0.835 299 A HN 0.481 nan 8.150 nan 0.000 0.443 300 L N -0.279 120.995 121.223 0.085 0.000 2.010 300 L HA -0.297 4.044 4.340 0.001 0.000 0.219 300 L C 2.571 179.468 176.870 0.044 0.000 1.077 300 L CA 1.958 56.816 54.840 0.029 0.000 0.773 300 L CB -0.636 41.431 42.059 0.013 0.000 0.892 300 L HN 0.451 nan 8.230 nan 0.000 0.436 301 I N -0.913 119.694 120.570 0.060 0.000 2.208 301 I HA -0.348 3.823 4.170 0.001 0.000 0.245 301 I C 2.518 178.700 176.117 0.109 0.000 1.097 301 I CA 1.078 62.420 61.300 0.070 0.000 1.363 301 I CB -0.412 37.623 38.000 0.057 0.000 1.051 301 I HN 0.334 nan 8.210 nan 0.000 0.413 302 L N 1.162 122.464 121.223 0.132 0.000 1.989 302 L HA -0.279 4.062 4.340 0.001 0.000 0.211 302 L C 2.170 179.170 176.870 0.217 0.000 1.071 302 L CA 2.352 57.295 54.840 0.171 0.000 0.749 302 L CB -0.940 41.237 42.059 0.196 0.000 0.890 302 L HN 0.425 nan 8.230 nan 0.000 0.431 303 N N -0.413 118.401 118.700 0.191 0.000 2.058 303 N HA -0.240 4.500 4.740 0.001 0.000 0.191 303 N C 1.502 177.028 175.510 0.027 0.000 1.037 303 N CA 1.573 54.650 53.050 0.046 0.000 0.848 303 N CB 0.081 38.375 38.487 -0.321 0.000 1.021 303 N HN 0.360 nan 8.380 nan 0.000 0.422 304 N N 0.019 118.734 118.700 0.025 0.000 2.060 304 N HA -0.232 4.508 4.740 0.001 0.000 0.195 304 N C 1.563 177.102 175.510 0.048 0.000 1.028 304 N CA 1.356 54.419 53.050 0.021 0.000 0.861 304 N CB -0.714 37.791 38.487 0.031 0.000 1.029 304 N HN 0.409 nan 8.380 nan 0.000 0.428 305 H N -0.014 119.064 119.070 0.013 0.000 2.387 305 H HA 0.050 4.607 4.556 0.001 0.000 0.299 305 H C 1.837 177.171 175.328 0.010 0.000 1.099 305 H CA 1.471 57.528 56.048 0.015 0.000 1.315 305 H CB -0.125 29.653 29.762 0.027 0.000 1.380 305 H HN 0.207 nan 8.280 nan 0.000 0.513 306 I N -0.347 120.278 120.570 0.093 0.000 2.110 306 I HA -0.303 3.867 4.170 0.001 0.000 0.236 306 I C 2.461 178.551 176.117 -0.045 0.000 1.068 306 I CA 1.461 62.781 61.300 0.034 0.000 1.333 306 I CB -0.354 37.703 38.000 0.095 0.000 1.054 306 I HN 0.321 nan 8.210 nan 0.000 0.402 307 M N 0.685 120.262 119.600 -0.038 0.000 2.088 307 M HA -0.240 4.240 4.480 0.001 0.000 0.256 307 M C 1.589 177.842 176.300 -0.078 0.000 1.071 307 M CA 1.948 57.212 55.300 -0.061 0.000 1.097 307 M CB -0.994 31.571 32.600 -0.059 0.000 1.315 307 M HN 0.287 nan 8.290 nan 0.000 0.406 308 E N 0.809 120.955 120.200 -0.090 0.000 2.441 308 E HA -0.106 4.245 4.350 0.001 0.000 0.210 308 E C 0.505 177.018 176.600 -0.144 0.000 1.306 308 E CA 0.415 56.752 56.400 -0.104 0.000 1.307 308 E CB -0.381 29.262 29.700 -0.096 0.000 1.297 308 E HN 0.527 nan 8.360 nan 0.000 0.440 309 Q N 0.660 120.383 119.800 -0.129 0.000 2.330 309 Q HA 0.057 4.397 4.340 0.001 0.000 0.290 309 Q C -0.853 175.095 176.000 -0.087 0.000 0.805 309 Q CA -0.267 55.459 55.803 -0.128 0.000 1.054 309 Q CB 0.307 28.933 28.738 -0.188 0.000 1.367 309 Q HN 0.361 nan 8.270 nan 0.000 0.387 310 Q N 0.585 120.339 119.800 -0.076 0.000 2.469 310 Q HA -0.021 4.319 4.340 0.001 0.000 0.317 310 Q C 0.368 176.332 176.000 -0.061 0.000 1.224 310 Q CA 1.062 56.824 55.803 -0.068 0.000 1.014 310 Q CB 0.105 28.805 28.738 -0.063 0.000 1.297 310 Q HN 0.631 nan 8.270 nan 0.000 0.456 311 S N 1.031 116.692 115.700 -0.064 0.000 2.830 311 S HA -0.290 4.180 4.470 0.001 0.000 0.309 311 S C 0.127 174.699 174.600 -0.047 0.000 1.351 311 S CA 0.832 58.998 58.200 -0.057 0.000 1.084 311 S CB 0.160 63.327 63.200 -0.056 0.000 0.647 311 S HN 0.848 nan 8.310 nan 0.000 0.410 312 R N 0.062 120.537 120.500 -0.042 0.000 3.364 312 R HA -0.138 4.203 4.340 0.001 0.000 0.283 312 R C 0.498 176.775 176.300 -0.039 0.000 1.128 312 R CA 0.934 57.011 56.100 -0.039 0.000 0.762 312 R CB -2.752 27.524 30.300 -0.039 0.000 1.336 312 R HN 1.560 nan 8.270 nan 0.000 0.429 313 L N -5.578 115.629 121.223 -0.028 0.000 2.352 313 L HA -0.153 4.187 4.340 0.001 0.000 0.295 313 L C 1.508 178.378 176.870 -0.001 0.000 1.162 313 L CA 0.545 55.381 54.840 -0.007 0.000 1.540 313 L CB -0.974 41.079 42.059 -0.009 0.000 2.595 313 L HN 0.133 nan 8.230 nan 0.000 0.504 314 Q N 3.294 123.077 119.800 -0.029 0.000 2.466 314 Q HA -0.453 3.887 4.340 0.001 0.000 0.255 314 Q C 1.221 177.191 176.000 -0.049 0.000 1.063 314 Q CA 3.531 59.302 55.803 -0.053 0.000 0.982 314 Q CB -1.697 26.995 28.738 -0.076 0.000 0.951 314 Q HN 1.619 nan 8.270 nan 0.000 0.556 315 S N -0.497 115.177 115.700 -0.044 0.000 3.257 315 S HA -0.390 4.080 4.470 0.001 0.000 0.300 315 S C 0.937 175.487 174.600 -0.084 0.000 1.275 315 S CA 1.621 59.811 58.200 -0.016 0.000 1.023 315 S CB -1.529 61.683 63.200 0.020 0.000 1.180 315 S HN 0.788 nan 8.310 nan 0.000 0.660 316 R N 1.016 121.392 120.500 -0.205 0.000 2.304 316 R HA -0.297 4.044 4.340 0.001 0.000 0.172 316 R C 0.574 176.662 176.300 -0.353 0.000 0.796 316 R CA 2.879 58.733 56.100 -0.410 0.000 0.204 316 R CB -1.984 27.826 30.300 -0.817 0.000 0.581 316 R HN 0.873 nan 8.270 nan 0.000 0.227 317 F N 2.737 122.707 119.950 0.032 0.000 2.660 317 F HA 0.034 4.562 4.527 0.001 0.000 0.342 317 F C 1.885 177.718 175.800 0.054 0.000 1.222 317 F CA 0.019 58.051 58.000 0.053 0.000 1.396 317 F CB -0.397 38.627 39.000 0.039 0.000 1.466 317 F HN 0.181 nan 8.300 nan 0.000 0.588 318 L N -0.006 121.286 121.223 0.116 0.000 2.093 318 L HA -0.239 4.101 4.340 0.001 0.000 0.208 318 L C 2.081 179.019 176.870 0.114 0.000 1.085 318 L CA 1.976 56.865 54.840 0.082 0.000 0.755 318 L CB -0.725 41.357 42.059 0.038 0.000 0.904 318 L HN 0.428 nan 8.230 nan 0.000 0.435 319 Y N 0.634 120.962 120.300 0.047 0.000 2.314 319 Y HA -0.060 4.491 4.550 0.000 0.000 0.293 319 Y C 2.425 178.364 175.900 0.067 0.000 1.129 319 Y CA 1.568 59.697 58.100 0.049 0.000 1.201 319 Y CB -0.067 38.422 38.460 0.049 0.000 0.999 319 Y HN 0.206 nan 8.280 nan 0.000 0.541 320 A N 0.404 123.391 122.820 0.279 0.000 1.969 320 A HA -0.118 4.202 4.320 0.001 0.000 0.218 320 A C 2.113 179.720 177.584 0.039 0.000 1.169 320 A CA 1.608 53.753 52.037 0.180 0.000 0.635 320 A CB -0.382 18.763 19.000 0.241 0.000 0.810 320 A HN 0.514 nan 8.150 nan 0.000 0.445 321 K N -0.328 120.098 120.400 0.043 0.000 2.076 321 K HA 0.123 4.443 4.320 0.001 0.000 0.204 321 K C 1.750 178.316 176.600 -0.057 0.000 1.051 321 K CA 0.980 57.266 56.287 -0.003 0.000 0.949 321 K CB -0.296 32.210 32.500 0.011 0.000 0.726 321 K HN 0.418 nan 8.250 nan 0.000 0.443 322 L N 0.574 121.737 121.223 -0.100 0.000 2.083 322 L HA -0.161 4.179 4.340 0.001 0.000 0.209 322 L C 2.354 179.140 176.870 -0.139 0.000 1.083 322 L CA 0.718 55.485 54.840 -0.122 0.000 0.752 322 L CB -0.392 41.572 42.059 -0.159 0.000 0.899 322 L HN 0.242 nan 8.230 nan 0.000 0.433 323 M N -0.319 119.148 119.600 -0.221 0.000 2.296 323 M HA -0.065 4.416 4.480 0.001 0.000 0.265 323 M C 2.298 178.553 176.300 -0.076 0.000 1.064 323 M CA 1.504 56.695 55.300 -0.181 0.000 1.109 323 M CB -1.749 30.727 32.600 -0.206 0.000 1.396 323 M HN 0.257 nan 8.290 nan 0.000 0.430 324 G N 0.197 108.965 108.800 -0.054 0.000 2.414 324 G HA2 -0.128 3.832 3.960 0.001 0.000 0.215 324 G HA3 -0.128 3.832 3.960 0.001 0.000 0.215 324 G C 1.663 176.566 174.900 0.006 0.000 1.188 324 G CA 0.259 45.346 45.100 -0.020 0.000 0.783 324 G HN 0.400 nan 8.290 nan 0.000 0.537 325 L N 0.182 121.420 121.223 0.024 0.000 2.081 325 L HA -0.062 4.278 4.340 0.001 0.000 0.212 325 L C 2.834 179.777 176.870 0.122 0.000 1.080 325 L CA 0.593 55.510 54.840 0.128 0.000 0.754 325 L CB -0.368 41.767 42.059 0.127 0.000 0.893 325 L HN 0.197 nan 8.230 nan 0.000 0.433 326 L N -0.771 120.474 121.223 0.036 0.000 2.275 326 L HA -0.135 4.205 4.340 0.001 0.000 0.215 326 L C 2.688 179.539 176.870 -0.032 0.000 1.119 326 L CA 0.756 55.593 54.840 -0.004 0.000 0.790 326 L CB -0.591 41.454 42.059 -0.023 0.000 0.919 326 L HN 0.235 nan 8.230 nan 0.000 0.443 327 A N -0.356 122.451 122.820 -0.021 0.000 1.935 327 A HA -0.122 4.199 4.320 0.001 0.000 0.214 327 A C 1.787 179.346 177.584 -0.041 0.000 1.178 327 A CA 1.156 53.176 52.037 -0.029 0.000 0.640 327 A CB -0.225 18.764 19.000 -0.018 0.000 0.825 327 A HN 0.265 nan 8.150 nan 0.000 0.447 328 D N -0.221 120.165 120.400 -0.025 0.000 2.178 328 D HA -0.081 4.560 4.640 0.001 0.000 0.202 328 D C 1.671 177.873 176.300 -0.164 0.000 0.974 328 D CA 0.507 54.483 54.000 -0.039 0.000 0.841 328 D CB -0.170 40.666 40.800 0.060 0.000 0.953 328 D HN 0.221 nan 8.370 nan 0.000 0.478 329 L N 0.601 121.672 121.223 -0.253 0.000 2.017 329 L HA -0.111 4.229 4.340 0.001 0.000 0.208 329 L C 2.257 178.987 176.870 -0.233 0.000 1.073 329 L CA 1.376 55.969 54.840 -0.412 0.000 0.745 329 L CB -0.731 41.100 42.059 -0.380 0.000 0.894 329 L HN -0.129 nan 8.230 nan 0.000 0.432 330 R N -0.598 119.815 120.500 -0.145 0.000 2.136 330 R HA -0.185 4.156 4.340 0.001 0.000 0.242 330 R C 2.503 178.751 176.300 -0.087 0.000 1.131 330 R CA 2.059 58.102 56.100 -0.096 0.000 0.937 330 R CB -0.920 29.342 30.300 -0.063 0.000 0.863 330 R HN 0.328 nan 8.270 nan 0.000 0.435 331 S N -0.053 115.597 115.700 -0.083 0.000 2.359 331 S HA -0.114 4.357 4.470 0.001 0.000 0.224 331 S C 1.969 176.539 174.600 -0.050 0.000 1.035 331 S CA 1.490 59.650 58.200 -0.067 0.000 1.018 331 S CB -0.320 62.846 63.200 -0.056 0.000 0.876 331 S HN 0.251 nan 8.310 nan 0.000 0.448 332 I N 2.082 122.601 120.570 -0.085 0.000 2.208 332 I HA -0.263 3.908 4.170 0.001 0.000 0.245 332 I C 2.547 178.704 176.117 0.068 0.000 1.097 332 I CA 1.232 62.513 61.300 -0.032 0.000 1.363 332 I CB -0.493 37.350 38.000 -0.262 0.000 1.051 332 I HN 0.442 nan 8.210 nan 0.000 0.413 333 N N 1.196 119.857 118.700 -0.065 0.000 2.120 333 N HA -0.254 4.487 4.740 0.001 0.000 0.188 333 N C 1.699 177.226 175.510 0.028 0.000 1.024 333 N CA 1.587 54.591 53.050 -0.076 0.000 0.852 333 N CB -0.166 38.240 38.487 -0.134 0.000 1.003 333 N HN 0.245 nan 8.380 nan 0.000 0.424 334 N N 0.371 119.070 118.700 -0.002 0.000 2.417 334 N HA -0.100 4.640 4.740 0.001 0.000 0.187 334 N C 1.291 176.792 175.510 -0.015 0.000 1.027 334 N CA 1.218 54.264 53.050 -0.007 0.000 0.891 334 N CB -0.114 38.334 38.487 -0.065 0.000 0.956 334 N HN 0.363 nan 8.380 nan 0.000 0.442 335 A N -1.352 121.485 122.820 0.029 0.000 1.984 335 A HA 0.053 4.373 4.320 0.001 0.000 0.214 335 A C 1.830 179.391 177.584 -0.037 0.000 1.173 335 A CA 0.278 52.289 52.037 -0.044 0.000 0.673 335 A CB -0.698 18.328 19.000 0.043 0.000 0.830 335 A HN 0.422 nan 8.150 nan 0.000 0.453 336 Y N 1.673 121.914 120.300 -0.098 0.000 2.030 336 Y HA -0.340 4.210 4.550 0.001 0.000 0.274 336 Y C 3.197 179.070 175.900 -0.045 0.000 1.153 336 Y CA 2.194 60.233 58.100 -0.102 0.000 1.115 336 Y CB -0.202 38.259 38.460 0.003 0.000 0.969 336 Y HN 0.503 nan 8.280 nan 0.000 0.488 337 S N -0.889 114.939 115.700 0.214 0.000 2.423 337 S HA -0.299 4.172 4.470 0.001 0.000 0.238 337 S C 1.585 176.235 174.600 0.083 0.000 1.028 337 S CA 1.667 59.947 58.200 0.134 0.000 1.000 337 S CB -1.014 62.269 63.200 0.139 0.000 0.797 337 S HN 0.456 nan 8.310 nan 0.000 0.487 338 Y N 1.868 122.121 120.300 -0.079 0.000 2.206 338 Y HA 0.147 4.697 4.550 0.001 0.000 0.292 338 Y C 2.796 178.602 175.900 -0.157 0.000 1.123 338 Y CA 0.936 58.971 58.100 -0.109 0.000 1.142 338 Y CB -0.333 38.059 38.460 -0.113 0.000 1.006 338 Y HN 0.195 nan 8.280 nan 0.000 0.518 339 E N 0.253 120.390 120.200 -0.105 0.000 2.051 339 E HA -0.184 4.167 4.350 0.001 0.000 0.192 339 E C 2.374 178.903 176.600 -0.118 0.000 0.991 339 E CA 0.930 57.215 56.400 -0.192 0.000 0.799 339 E CB -0.611 28.844 29.700 -0.408 0.000 0.748 339 E HN 0.448 nan 8.360 nan 0.000 0.449 340 L N 0.931 122.098 121.223 -0.094 0.000 2.021 340 L HA -0.307 4.033 4.340 0.001 0.000 0.215 340 L C 2.721 179.547 176.870 -0.073 0.000 1.074 340 L CA 1.649 56.453 54.840 -0.061 0.000 0.760 340 L CB -0.541 41.503 42.059 -0.026 0.000 0.889 340 L HN 0.218 nan 8.230 nan 0.000 0.433 341 Q N -0.280 119.467 119.800 -0.088 0.000 1.993 341 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 341 Q C 1.944 177.889 176.000 -0.092 0.000 0.984 341 Q CA 1.264 57.008 55.803 -0.098 0.000 0.837 341 Q CB -0.157 28.497 28.738 -0.140 0.000 0.902 341 Q HN 0.436 nan 8.270 nan 0.000 0.423 342 R N 0.320 120.764 120.500 -0.094 0.000 2.416 342 R HA -0.078 4.262 4.340 0.001 0.000 0.205 342 R C 0.398 176.640 176.300 -0.097 0.000 1.150 342 R CA 0.414 56.465 56.100 -0.083 0.000 1.139 342 R CB 0.013 30.272 30.300 -0.068 0.000 0.861 342 R HN 0.121 nan 8.270 nan 0.000 0.480 343 L N -0.704 120.457 121.223 -0.105 0.000 3.521 343 L HA 0.122 4.462 4.340 0.001 0.000 0.323 343 L C 0.545 177.355 176.870 -0.101 0.000 1.268 343 L CA 0.279 55.042 54.840 -0.128 0.000 1.064 343 L CB 0.211 42.155 42.059 -0.192 0.000 1.455 343 L HN 0.053 nan 8.230 nan 0.000 0.622 344 E N -0.043 120.111 120.200 -0.077 0.000 3.601 344 E HA -0.430 3.920 4.350 0.001 0.000 0.482 344 E C 1.065 177.632 176.600 -0.054 0.000 1.651 344 E CA 2.342 58.706 56.400 -0.059 0.000 1.195 344 E CB -0.730 28.939 29.700 -0.052 0.000 1.154 344 E HN 0.526 nan 8.360 nan 0.000 0.376 345 E N 0.909 121.078 120.200 -0.052 0.000 2.332 345 E HA -0.341 4.009 4.350 0.001 0.000 0.243 345 E C 2.095 178.674 176.600 -0.035 0.000 1.088 345 E CA 2.334 58.709 56.400 -0.041 0.000 1.048 345 E CB -0.824 28.847 29.700 -0.047 0.000 0.911 345 E HN 0.335 nan 8.360 nan 0.000 0.487 346 L N 1.646 122.840 121.223 -0.048 0.000 1.997 346 L HA -0.305 4.035 4.340 0.001 0.000 0.227 346 L C 2.600 179.461 176.870 -0.014 0.000 1.087 346 L CA 2.648 57.471 54.840 -0.028 0.000 0.797 346 L CB -1.084 40.951 42.059 -0.040 0.000 0.902 346 L HN 0.159 nan 8.230 nan 0.000 0.441 347 S N -0.601 115.085 115.700 -0.022 0.000 2.412 347 S HA -0.394 4.076 4.470 0.001 0.000 0.246 347 S C 2.005 176.598 174.600 -0.011 0.000 1.073 347 S CA 2.015 60.206 58.200 -0.016 0.000 1.186 347 S CB -1.180 62.005 63.200 -0.025 0.000 1.084 347 S HN 0.711 nan 8.310 nan 0.000 0.434 348 A N 1.378 124.190 122.820 -0.014 0.000 1.892 348 A HA -0.156 4.164 4.320 0.001 0.000 0.218 348 A C 2.226 179.808 177.584 -0.004 0.000 1.188 348 A CA 2.067 54.099 52.037 -0.009 0.000 0.631 348 A CB -0.767 18.227 19.000 -0.010 0.000 0.822 348 A HN 0.527 nan 8.150 nan 0.000 0.447 349 M N -1.263 118.336 119.600 -0.003 0.000 2.149 349 M HA -0.095 4.386 4.480 0.001 0.000 0.261 349 M C 0.933 177.234 176.300 0.001 0.000 1.064 349 M CA 1.629 56.931 55.300 0.003 0.000 1.102 349 M CB -0.224 32.380 32.600 0.007 0.000 1.369 349 M HN 0.410 nan 8.290 nan 0.000 0.408 350 T N -0.209 114.345 114.554 -0.001 0.000 3.009 350 T HA 0.310 4.660 4.350 0.001 0.000 0.346 350 T C -2.382 172.316 174.700 -0.002 0.000 1.092 350 T CA -1.920 60.177 62.100 -0.005 0.000 1.080 350 T CB 1.129 69.992 68.868 -0.008 0.000 1.037 350 T HN -0.114 nan 8.240 nan 0.000 0.487 351 P HA 0.022 nan 4.420 nan 0.000 0.216 351 P C 1.668 178.966 177.300 -0.003 0.000 1.153 351 P CA 0.080 63.178 63.100 -0.003 0.000 0.844 351 P CB 0.151 31.849 31.700 -0.002 0.000 0.787 352 L N -0.512 120.706 121.223 -0.007 0.000 1.990 352 L HA -0.175 4.165 4.340 0.001 0.000 0.213 352 L C 2.217 179.083 176.870 -0.008 0.000 1.072 352 L CA 1.859 56.692 54.840 -0.012 0.000 0.755 352 L CB -1.454 40.592 42.059 -0.022 0.000 0.889 352 L HN -0.112 nan 8.230 nan 0.000 0.432 353 L N -0.967 120.255 121.223 -0.001 0.000 2.131 353 L HA -0.127 4.214 4.340 0.001 0.000 0.210 353 L C 2.309 179.200 176.870 0.035 0.000 1.092 353 L CA 1.250 56.104 54.840 0.024 0.000 0.759 353 L CB -0.897 41.194 42.059 0.053 0.000 0.903 353 L HN 0.524 nan 8.230 nan 0.000 0.435 354 G N -0.952 107.860 108.800 0.020 0.000 2.422 354 G HA2 -0.291 3.670 3.960 0.001 0.000 0.218 354 G HA3 -0.291 3.670 3.960 0.001 0.000 0.218 354 G C 1.399 176.304 174.900 0.009 0.000 1.140 354 G CA 0.726 45.835 45.100 0.015 0.000 0.775 354 G HN 0.371 nan 8.290 nan 0.000 0.545 355 E N 0.033 120.235 120.200 0.004 0.000 2.033 355 E HA -0.035 4.315 4.350 0.001 0.000 0.189 355 E C 2.475 179.075 176.600 0.001 0.000 0.979 355 E CA 0.334 56.734 56.400 -0.000 0.000 0.802 355 E CB -0.155 29.543 29.700 -0.003 0.000 0.763 355 E HN 0.181 nan 8.360 nan 0.000 0.449 356 I N 1.420 121.988 120.570 -0.002 0.000 2.145 356 I HA -0.326 3.845 4.170 0.001 0.000 0.244 356 I C 2.458 178.572 176.117 -0.005 0.000 1.075 356 I CA 1.596 62.890 61.300 -0.010 0.000 1.332 356 I CB -1.260 36.724 38.000 -0.026 0.000 1.033 356 I HN 0.497 nan 8.210 nan 0.000 0.410 357 C N -2.295 117.013 119.300 0.013 0.000 2.906 357 C HA 0.352 4.813 4.460 0.001 0.000 0.274 357 C C 1.673 176.678 174.990 0.025 0.000 1.257 357 C CA -0.673 58.359 59.018 0.024 0.000 1.695 357 C CB -0.681 27.097 27.740 0.064 0.000 1.958 357 C HN 0.336 nan 8.230 nan 0.000 0.619 358 S N 0.000 115.708 115.700 0.014 0.000 2.498 358 S HA 0.000 4.470 4.470 0.001 0.000 0.327 358 S CA 0.000 58.203 58.200 0.005 0.000 1.107 358 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517