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 3gls_1_C DATA FIRST_RESID 122 DATA SEQUENCE KLSLQDVAEL IRARACQRVV VMVGAGISTP SGIPDFRSPG SGLYSNLQQY DATA SEQUENCE DLPYPEAIFE LPFFFHNPKP FFTLAKELYP GNYKPNVTHY FLRLLHDKGL DATA SEQUENCE LLRLYTQNID GLERVSGIPA SKLVEAHGTF ASATCTVCQR PFPGEDIRAD DATA SEQUENCE VMADRVPRCP VCTGVVKPDI VFFGEPLPQR FLLHVVDFPM ADLLLILGTS DATA SEQUENCE LEVEPFASLT EAVRSSVPRL LINRDLVGPL AWHPRSRDVA QLGDVVHGVE DATA SEQUENCE SLVELLGWTE EMRDLVQRET GKL 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 122 K HA 0.000 nan 4.320 nan 0.000 0.191 122 K C 0.000 176.597 176.600 -0.006 0.000 0.988 122 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 122 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 123 L N 1.352 122.572 121.223 -0.005 0.000 2.358 123 L HA 0.517 4.859 4.340 0.004 0.000 0.268 123 L C 0.068 176.932 176.870 -0.009 0.000 1.032 123 L CA -0.535 54.301 54.840 -0.007 0.000 0.805 123 L CB 1.801 43.857 42.059 -0.006 0.000 1.253 123 L HN 0.793 nan 8.230 nan 0.000 0.452 124 S N -0.168 115.524 115.700 -0.013 0.000 2.677 124 S HA 0.346 4.818 4.470 0.004 0.000 0.304 124 S C 0.461 175.048 174.600 -0.022 0.000 1.108 124 S CA -0.791 57.399 58.200 -0.016 0.000 0.944 124 S CB 1.758 64.947 63.200 -0.018 0.000 1.127 124 S HN 0.465 nan 8.310 nan 0.000 0.511 125 L N 1.237 122.445 121.223 -0.025 0.000 2.034 125 L HA -0.191 4.152 4.340 0.004 0.000 0.217 125 L C 2.724 179.565 176.870 -0.048 0.000 1.077 125 L CA 2.109 56.927 54.840 -0.037 0.000 0.769 125 L CB -1.038 40.997 42.059 -0.041 0.000 0.890 125 L HN 0.941 nan 8.230 nan 0.000 0.435 126 Q N -0.604 119.169 119.800 -0.044 0.000 2.096 126 Q HA -0.219 4.124 4.340 0.004 0.000 0.204 126 Q C 1.727 177.700 176.000 -0.045 0.000 0.982 126 Q CA 2.156 57.930 55.803 -0.048 0.000 0.850 126 Q CB -0.193 28.522 28.738 -0.038 0.000 0.901 126 Q HN 0.635 nan 8.270 nan 0.000 0.422 127 D N -0.265 120.115 120.400 -0.034 0.000 2.178 127 D HA -0.101 4.541 4.640 0.004 0.000 0.202 127 D C 2.088 178.369 176.300 -0.031 0.000 0.974 127 D CA 0.757 54.739 54.000 -0.028 0.000 0.841 127 D CB -0.220 40.568 40.800 -0.020 0.000 0.953 127 D HN 0.116 nan 8.370 nan 0.000 0.478 128 V N 1.911 121.806 119.914 -0.033 0.000 2.261 128 V HA -0.253 3.869 4.120 0.004 0.000 0.246 128 V C 2.684 178.745 176.094 -0.055 0.000 1.047 128 V CA 1.773 64.054 62.300 -0.032 0.000 1.015 128 V CB -1.019 30.790 31.823 -0.024 0.000 0.642 128 V HN 0.192 nan 8.190 nan 0.000 0.446 129 A N 0.267 123.038 122.820 -0.082 0.000 1.894 129 A HA -0.333 3.989 4.320 0.004 0.000 0.220 129 A C 2.162 179.678 177.584 -0.113 0.000 1.237 129 A CA 2.425 54.384 52.037 -0.130 0.000 0.660 129 A CB -0.679 18.240 19.000 -0.135 0.000 0.835 129 A HN 0.619 nan 8.150 nan 0.000 0.461 130 E N -0.090 120.065 120.200 -0.075 0.000 2.051 130 E HA -0.157 4.195 4.350 0.004 0.000 0.192 130 E C 2.135 178.712 176.600 -0.038 0.000 0.991 130 E CA 1.104 57.472 56.400 -0.053 0.000 0.799 130 E CB -0.604 29.074 29.700 -0.036 0.000 0.748 130 E HN 0.699 nan 8.360 nan 0.000 0.449 131 L N 0.700 121.904 121.223 -0.032 0.000 2.081 131 L HA -0.207 4.135 4.340 0.004 0.000 0.212 131 L C 2.558 179.420 176.870 -0.012 0.000 1.080 131 L CA 1.024 55.854 54.840 -0.017 0.000 0.754 131 L CB -0.439 41.612 42.059 -0.013 0.000 0.893 131 L HN 0.117 nan 8.230 nan 0.000 0.433 132 I N -0.998 119.556 120.570 -0.027 0.000 2.233 132 I HA -0.231 3.941 4.170 0.004 0.000 0.243 132 I C 2.748 178.867 176.117 0.003 0.000 1.093 132 I CA 0.967 62.258 61.300 -0.015 0.000 1.380 132 I CB -0.348 37.614 38.000 -0.063 0.000 1.067 132 I HN 0.200 nan 8.210 nan 0.000 0.413 133 R N 0.972 121.451 120.500 -0.036 0.000 2.105 133 R HA -0.118 4.224 4.340 0.004 0.000 0.239 133 R C 2.148 178.465 176.300 0.029 0.000 1.135 133 R CA 1.563 57.662 56.100 -0.001 0.000 0.967 133 R CB -0.442 29.836 30.300 -0.036 0.000 0.861 133 R HN 0.343 nan 8.270 nan 0.000 0.442 134 A N 0.668 123.495 122.820 0.012 0.000 2.235 134 A HA -0.004 4.318 4.320 0.004 0.000 0.208 134 A C 0.452 178.051 177.584 0.024 0.000 1.172 134 A CA 0.053 52.100 52.037 0.017 0.000 0.786 134 A CB 0.055 19.059 19.000 0.006 0.000 0.804 134 A HN 0.217 nan 8.150 nan 0.000 0.479 135 R N -2.987 117.533 120.500 0.033 0.000 3.875 135 R HA -0.261 4.081 4.340 0.004 0.000 0.321 135 R C 1.137 177.450 176.300 0.022 0.000 1.196 135 R CA 0.900 57.021 56.100 0.035 0.000 0.868 135 R CB -2.609 27.713 30.300 0.037 0.000 1.333 135 R HN 0.824 nan 8.270 nan 0.000 0.522 136 A N -0.630 122.199 122.820 0.014 0.000 2.067 136 A HA -0.055 4.267 4.320 0.004 0.000 0.219 136 A C 0.947 178.536 177.584 0.009 0.000 1.158 136 A CA 1.237 53.279 52.037 0.009 0.000 0.661 136 A CB 0.226 19.228 19.000 0.004 0.000 0.801 136 A HN 0.424 nan 8.150 nan 0.000 0.452 137 C N 0.068 119.376 119.300 0.013 0.000 2.362 137 C HA 0.457 4.919 4.460 0.004 0.000 0.309 137 C C 1.016 176.022 174.990 0.026 0.000 1.110 137 C CA -0.558 58.469 59.018 0.014 0.000 1.485 137 C CB -0.021 27.727 27.740 0.014 0.000 1.949 137 C HN 0.613 nan 8.230 nan 0.000 0.419 138 Q N 0.649 120.461 119.800 0.020 0.000 2.317 138 Q HA 0.166 4.508 4.340 0.004 0.000 0.220 138 Q C 0.302 176.313 176.000 0.017 0.000 0.873 138 Q CA 0.429 56.246 55.803 0.025 0.000 0.936 138 Q CB 0.714 29.462 28.738 0.018 0.000 1.105 138 Q HN 0.646 nan 8.270 nan 0.000 0.520 139 R N 1.048 121.550 120.500 0.004 0.000 2.513 139 R HA 0.352 4.694 4.340 0.004 0.000 0.283 139 R C -1.238 175.046 176.300 -0.026 0.000 1.535 139 R CA -0.223 55.871 56.100 -0.010 0.000 1.315 139 R CB 1.645 31.935 30.300 -0.017 0.000 1.163 139 R HN -0.130 nan 8.270 nan 0.000 0.573 140 V N 2.878 122.781 119.914 -0.017 0.000 2.439 140 V HA 0.324 4.447 4.120 0.004 0.000 0.282 140 V C 0.265 176.321 176.094 -0.064 0.000 1.039 140 V CA -0.708 61.575 62.300 -0.028 0.000 0.913 140 V CB 1.909 33.737 31.823 0.008 0.000 0.983 140 V HN 0.281 nan 8.190 nan 0.000 0.460 141 V N 5.568 125.409 119.914 -0.121 0.000 2.459 141 V HA 0.515 4.637 4.120 0.004 0.000 0.295 141 V C -0.224 175.803 176.094 -0.110 0.000 1.029 141 V CA -0.420 61.767 62.300 -0.187 0.000 0.874 141 V CB 2.035 33.560 31.823 -0.496 0.000 0.985 141 V HN 0.636 nan 8.190 nan 0.000 0.438 142 V N 6.101 126.008 119.914 -0.010 0.000 2.555 142 V HA 0.564 4.686 4.120 0.004 0.000 0.302 142 V C -0.214 175.970 176.094 0.149 0.000 1.038 142 V CA -0.565 61.771 62.300 0.060 0.000 0.887 142 V CB 1.930 33.793 31.823 0.066 0.000 0.991 142 V HN 0.824 nan 8.190 nan 0.000 0.434 143 M N 5.194 124.895 119.600 0.169 0.000 2.243 143 M HA 0.698 5.180 4.480 0.004 0.000 0.324 143 M C -0.897 175.592 176.300 0.314 0.000 1.031 143 M CA -0.786 54.695 55.300 0.302 0.000 0.949 143 M CB 2.053 34.779 32.600 0.210 0.000 1.615 143 M HN 0.603 nan 8.290 nan 0.000 0.430 144 V N 0.410 120.531 119.914 0.345 0.000 2.789 144 V HA 1.087 5.209 4.120 0.004 0.000 0.311 144 V C -0.410 175.748 176.094 0.107 0.000 1.073 144 V CA -0.240 62.170 62.300 0.184 0.000 0.921 144 V CB 1.586 33.467 31.823 0.098 0.000 1.009 144 V HN 0.910 nan 8.190 nan 0.000 0.426 145 G N 1.698 110.524 108.800 0.044 0.000 3.217 145 G HA2 0.668 4.630 3.960 0.004 0.000 0.213 145 G HA3 0.668 4.630 3.960 0.004 0.000 0.213 145 G C 0.745 175.626 174.900 -0.032 0.000 1.294 145 G CA -0.193 44.882 45.100 -0.041 0.000 0.987 145 G HN 1.465 nan 8.290 nan 0.000 0.584 146 A N -0.816 121.977 122.820 -0.045 0.000 2.066 146 A HA 0.239 4.561 4.320 0.004 0.000 0.218 146 A C 2.486 180.064 177.584 -0.010 0.000 1.157 146 A CA 1.958 53.977 52.037 -0.031 0.000 0.670 146 A CB -0.991 17.985 19.000 -0.040 0.000 0.804 146 A HN 1.162 nan 8.150 nan 0.000 0.453 147 G N 1.550 110.345 108.800 -0.008 0.000 2.556 147 G HA2 -0.341 3.621 3.960 0.004 0.000 0.220 147 G HA3 -0.341 3.621 3.960 0.004 0.000 0.220 147 G C 1.451 176.348 174.900 -0.006 0.000 1.156 147 G CA 1.498 46.596 45.100 -0.003 0.000 0.766 147 G HN 1.015 nan 8.290 nan 0.000 0.583 148 I N -2.584 117.976 120.570 -0.017 0.000 3.176 148 I HA 0.232 4.404 4.170 0.004 0.000 0.275 148 I C 2.003 178.116 176.117 -0.007 0.000 1.298 148 I CA 1.382 62.648 61.300 -0.056 0.000 1.445 148 I CB 0.336 38.253 38.000 -0.139 0.000 1.075 148 I HN -0.002 nan 8.210 nan 0.000 0.482 149 S N -0.002 115.728 115.700 0.051 0.000 2.505 149 S HA 0.059 4.531 4.470 0.004 0.000 0.216 149 S C 1.737 176.380 174.600 0.072 0.000 1.018 149 S CA 0.535 58.812 58.200 0.129 0.000 0.911 149 S CB 0.132 63.387 63.200 0.091 0.000 0.818 149 S HN 0.487 nan 8.310 nan 0.000 0.497 150 T N 3.335 117.911 114.554 0.038 0.000 2.720 150 T HA -0.055 4.297 4.350 0.004 0.000 0.268 150 T C -0.930 173.799 174.700 0.048 0.000 1.037 150 T CA 1.321 63.437 62.100 0.027 0.000 1.144 150 T CB -1.196 67.679 68.868 0.012 0.000 0.864 150 T HN 0.306 nan 8.240 nan 0.000 0.444 151 P HA -0.019 nan 4.420 nan 0.000 0.218 151 P C 1.188 178.549 177.300 0.102 0.000 1.146 151 P CA 1.025 64.164 63.100 0.066 0.000 0.820 151 P CB -0.086 31.654 31.700 0.066 0.000 0.778 152 S N -1.964 113.810 115.700 0.123 0.000 2.593 152 S HA 0.281 4.753 4.470 0.004 0.000 0.217 152 S C 1.447 176.175 174.600 0.215 0.000 0.966 152 S CA 0.575 58.868 58.200 0.156 0.000 0.914 152 S CB -0.636 62.646 63.200 0.136 0.000 0.776 152 S HN 0.338 nan 8.310 nan 0.000 0.523 153 G N 2.041 110.932 108.800 0.152 0.000 2.160 153 G HA2 -0.210 3.752 3.960 0.004 0.000 0.244 153 G HA3 -0.210 3.752 3.960 0.004 0.000 0.244 153 G C -0.028 174.963 174.900 0.151 0.000 1.022 153 G CA -0.465 44.748 45.100 0.188 0.000 0.741 153 G HN 0.431 nan 8.290 nan 0.000 0.508 154 I N 2.140 122.660 120.570 -0.084 0.000 2.578 154 I HA 0.153 4.325 4.170 0.004 0.000 0.286 154 I C -1.252 174.811 176.117 -0.090 0.000 1.126 154 I CA -2.082 59.038 61.300 -0.301 0.000 1.380 154 I CB -0.099 37.748 38.000 -0.256 0.000 1.408 154 I HN 0.052 nan 8.210 nan 0.000 0.532 155 P HA 0.084 nan 4.420 nan 0.000 0.276 155 P C -0.322 177.027 177.300 0.082 0.000 1.243 155 P CA -0.394 62.739 63.100 0.056 0.000 0.768 155 P CB 0.712 32.481 31.700 0.116 0.000 0.856 156 D N 2.723 123.167 120.400 0.073 0.000 2.502 156 D HA -0.099 4.543 4.640 0.004 0.000 0.249 156 D C 0.954 177.355 176.300 0.167 0.000 1.188 156 D CA -0.098 53.962 54.000 0.101 0.000 0.890 156 D CB -0.021 40.779 40.800 -0.001 0.000 1.140 156 D HN 0.364 nan 8.370 nan 0.000 0.505 157 F N 2.821 122.845 119.950 0.123 0.000 2.722 157 F HA 0.107 4.636 4.527 0.003 0.000 0.298 157 F C 1.561 177.525 175.800 0.273 0.000 1.175 157 F CA 0.174 58.277 58.000 0.172 0.000 1.462 157 F CB 0.129 39.211 39.000 0.136 0.000 1.111 157 F HN 0.214 nan 8.300 nan 0.000 0.592 158 R N 0.435 120.662 120.500 -0.455 0.000 2.446 158 R HA 0.204 4.546 4.340 0.004 0.000 0.254 158 R C -0.089 176.136 176.300 -0.126 0.000 0.918 158 R CA 0.723 56.435 56.100 -0.647 0.000 1.069 158 R CB 0.592 30.410 30.300 -0.804 0.000 1.194 158 R HN 0.425 nan 8.270 nan 0.000 0.534 159 S N 0.023 115.629 115.700 -0.156 0.000 2.579 159 S HA 0.590 5.062 4.470 0.004 0.000 0.272 159 S C -3.033 171.022 174.600 -0.908 0.000 1.141 159 S CA -1.415 56.516 58.200 -0.449 0.000 0.843 159 S CB 2.677 65.725 63.200 -0.254 0.000 1.122 159 S HN -0.202 nan 8.310 nan 0.000 0.468 160 P HA 0.540 nan 4.420 nan 0.000 0.272 160 P C 0.974 178.052 177.300 -0.370 0.000 1.230 160 P CA 0.926 63.456 63.100 -0.949 0.000 0.788 160 P CB 0.687 32.054 31.700 -0.555 0.000 0.949 161 G N 0.107 108.800 108.800 -0.177 0.000 3.532 161 G HA2 -0.138 3.824 3.960 0.004 0.000 0.196 161 G HA3 -0.138 3.824 3.960 0.004 0.000 0.196 161 G C 0.155 175.065 174.900 0.015 0.000 2.074 161 G CA 0.188 45.250 45.100 -0.063 0.000 1.323 161 G HN 0.773 nan 8.290 nan 0.000 0.439 162 S N 1.408 117.139 115.700 0.052 0.000 2.593 162 S HA 0.511 4.983 4.470 0.004 0.000 0.269 162 S C 1.609 176.294 174.600 0.141 0.000 1.334 162 S CA 0.915 59.179 58.200 0.107 0.000 1.015 162 S CB 1.463 64.744 63.200 0.134 0.000 0.912 162 S HN 1.663 nan 8.310 nan 0.000 0.541 163 G N 0.252 109.124 108.800 0.119 0.000 2.484 163 G HA2 -0.050 3.912 3.960 0.004 0.000 0.218 163 G HA3 -0.050 3.912 3.960 0.004 0.000 0.218 163 G C 1.106 176.081 174.900 0.126 0.000 1.130 163 G CA 0.523 45.689 45.100 0.110 0.000 0.784 163 G HN 0.683 nan 8.290 nan 0.000 0.543 164 L N -0.049 121.261 121.223 0.146 0.000 1.997 164 L HA -0.158 4.184 4.340 0.004 0.000 0.216 164 L C 2.442 179.419 176.870 0.179 0.000 1.074 164 L CA 2.077 57.011 54.840 0.157 0.000 0.763 164 L CB -0.809 41.355 42.059 0.175 0.000 0.890 164 L HN 0.323 nan 8.230 nan 0.000 0.434 165 Y N -0.055 120.294 120.300 0.083 0.000 2.181 165 Y HA -0.249 4.303 4.550 0.003 0.000 0.288 165 Y C 2.628 178.563 175.900 0.059 0.000 1.146 165 Y CA 1.956 60.094 58.100 0.064 0.000 1.164 165 Y CB -0.311 38.164 38.460 0.026 0.000 0.982 165 Y HN 0.397 nan 8.280 nan 0.000 0.515 166 S N 0.603 116.423 115.700 0.199 0.000 2.348 166 S HA -0.218 4.254 4.470 0.004 0.000 0.221 166 S C 1.705 176.322 174.600 0.028 0.000 1.033 166 S CA 1.332 59.594 58.200 0.103 0.000 1.010 166 S CB -0.648 62.612 63.200 0.100 0.000 0.891 166 S HN 0.524 nan 8.310 nan 0.000 0.442 167 N N 2.334 121.065 118.700 0.053 0.000 2.018 167 N HA -0.060 4.682 4.740 0.004 0.000 0.196 167 N C 1.748 177.317 175.510 0.098 0.000 1.043 167 N CA 1.220 54.302 53.050 0.054 0.000 0.856 167 N CB -0.906 37.640 38.487 0.098 0.000 1.042 167 N HN 0.339 nan 8.380 nan 0.000 0.423 168 L N 1.178 122.467 121.223 0.110 0.000 2.189 168 L HA -0.207 4.135 4.340 0.004 0.000 0.214 168 L C 2.322 179.236 176.870 0.072 0.000 1.097 168 L CA 1.221 56.145 54.840 0.140 0.000 0.764 168 L CB -0.372 41.691 42.059 0.006 0.000 0.900 168 L HN 0.283 nan 8.230 nan 0.000 0.436 169 Q N -0.468 119.288 119.800 -0.074 0.000 2.245 169 Q HA -0.200 4.143 4.340 0.004 0.000 0.201 169 Q C 2.220 178.195 176.000 -0.043 0.000 0.955 169 Q CA 1.014 56.755 55.803 -0.102 0.000 0.870 169 Q CB 0.031 28.680 28.738 -0.148 0.000 0.945 169 Q HN 0.640 nan 8.270 nan 0.000 0.461 170 Q N -0.397 119.360 119.800 -0.071 0.000 2.226 170 Q HA -0.138 4.204 4.340 0.004 0.000 0.204 170 Q C -0.092 175.805 176.000 -0.171 0.000 0.975 170 Q CA 0.751 56.462 55.803 -0.152 0.000 0.866 170 Q CB -0.144 28.442 28.738 -0.253 0.000 0.915 170 Q HN 0.253 nan 8.270 nan 0.000 0.440 171 Y N 1.190 121.476 120.300 -0.024 0.000 2.295 171 Y HA 0.176 4.728 4.550 0.004 0.000 0.331 171 Y C -0.100 175.794 175.900 -0.010 0.000 1.311 171 Y CA -0.792 57.305 58.100 -0.006 0.000 1.430 171 Y CB 0.582 39.041 38.460 -0.002 0.000 1.339 171 Y HN -0.008 nan 8.280 nan 0.000 0.552 172 D N 1.714 122.241 120.400 0.212 0.000 2.441 172 D HA 0.368 5.010 4.640 0.004 0.000 0.221 172 D C -1.385 174.961 176.300 0.076 0.000 1.156 172 D CA 0.209 54.282 54.000 0.123 0.000 0.896 172 D CB -0.388 40.495 40.800 0.138 0.000 1.028 172 D HN 0.335 nan 8.370 nan 0.000 0.509 173 L N 4.126 125.332 121.223 -0.028 0.000 2.354 173 L HA 0.517 4.859 4.340 0.004 0.000 0.264 173 L C -1.216 175.510 176.870 -0.240 0.000 1.008 173 L CA -1.597 53.111 54.840 -0.221 0.000 0.819 173 L CB 2.085 43.953 42.059 -0.318 0.000 1.339 173 L HN 0.161 nan 8.230 nan 0.000 0.420 174 P HA 0.001 nan 4.420 nan 0.000 0.227 174 P C -0.891 176.293 177.300 -0.194 0.000 1.161 174 P CA 1.122 64.051 63.100 -0.285 0.000 0.788 174 P CB 0.201 31.695 31.700 -0.343 0.000 0.822 175 Y N -5.217 114.990 120.300 -0.155 0.000 2.818 175 Y HA 0.436 4.988 4.550 0.004 0.000 0.341 175 Y C -2.430 173.415 175.900 -0.092 0.000 1.283 175 Y CA -1.855 56.187 58.100 -0.097 0.000 1.075 175 Y CB -0.558 37.867 38.460 -0.059 0.000 1.370 175 Y HN -0.449 nan 8.280 nan 0.000 0.448 176 P HA 0.036 nan 4.420 nan 0.000 0.227 176 P C 0.245 177.859 177.300 0.522 0.000 1.161 176 P CA 1.464 64.692 63.100 0.214 0.000 0.788 176 P CB 0.403 32.136 31.700 0.054 0.000 0.822 177 E N 0.324 120.909 120.200 0.641 0.000 2.427 177 E HA 0.041 4.393 4.350 0.004 0.000 0.196 177 E C 2.143 179.035 176.600 0.486 0.000 1.028 177 E CA 0.679 57.536 56.400 0.762 0.000 0.864 177 E CB -0.721 29.372 29.700 0.655 0.000 0.813 177 E HN 0.160 nan 8.360 nan 0.000 0.514 178 A N 1.444 124.320 122.820 0.093 0.000 2.032 178 A HA -0.212 4.110 4.320 0.004 0.000 0.221 178 A C 2.162 179.635 177.584 -0.185 0.000 1.165 178 A CA 1.441 53.240 52.037 -0.397 0.000 0.645 178 A CB -1.004 17.228 19.000 -1.279 0.000 0.807 178 A HN 0.505 nan 8.150 nan 0.000 0.453 179 I N -5.731 114.729 120.570 -0.183 0.000 3.334 179 I HA 0.118 4.291 4.170 0.004 0.000 0.282 179 I C 0.824 176.512 176.117 -0.715 0.000 1.313 179 I CA 0.858 61.962 61.300 -0.327 0.000 1.396 179 I CB -0.180 37.572 38.000 -0.412 0.000 1.054 179 I HN 0.089 nan 8.210 nan 0.000 0.495 180 F N 1.497 121.227 119.950 -0.366 0.000 2.683 180 F HA 0.413 4.942 4.527 0.004 0.000 0.306 180 F C 0.563 176.057 175.800 -0.510 0.000 1.102 180 F CA -0.581 56.812 58.000 -1.013 0.000 1.244 180 F CB 0.170 38.758 39.000 -0.685 0.000 1.029 180 F HN 0.064 nan 8.300 nan 0.000 0.545 181 E N 0.587 120.870 120.200 0.138 0.000 2.191 181 E HA 0.291 4.643 4.350 0.004 0.000 0.278 181 E C 0.740 177.636 176.600 0.492 0.000 0.972 181 E CA -0.386 56.265 56.400 0.418 0.000 0.804 181 E CB 2.043 32.028 29.700 0.474 0.000 1.110 181 E HN 0.177 nan 8.360 nan 0.000 0.394 182 L N 3.496 125.000 121.223 0.467 0.000 2.072 182 L HA -0.060 4.283 4.340 0.004 0.000 0.205 182 L C -0.868 176.242 176.870 0.401 0.000 1.079 182 L CA 0.914 55.984 54.840 0.382 0.000 0.752 182 L CB -0.895 41.369 42.059 0.342 0.000 0.906 182 L HN 0.423 nan 8.230 nan 0.000 0.436 183 P HA -0.152 nan 4.420 nan 0.000 0.218 183 P C 1.389 178.756 177.300 0.111 0.000 1.149 183 P CA 1.489 64.710 63.100 0.202 0.000 0.817 183 P CB 0.021 31.731 31.700 0.017 0.000 0.785 184 F N -2.378 117.685 119.950 0.188 0.000 2.234 184 F HA -0.022 4.507 4.527 0.003 0.000 0.296 184 F C 2.182 178.078 175.800 0.161 0.000 1.089 184 F CA 0.670 58.760 58.000 0.150 0.000 1.343 184 F CB -0.888 38.153 39.000 0.069 0.000 1.040 184 F HN -0.190 nan 8.300 nan 0.000 0.498 185 F N -0.162 119.880 119.950 0.154 0.000 2.154 185 F HA -0.269 4.260 4.527 0.004 0.000 0.301 185 F C 1.621 177.312 175.800 -0.182 0.000 1.087 185 F CA 1.668 59.599 58.000 -0.116 0.000 1.274 185 F CB -0.544 38.224 39.000 -0.387 0.000 1.009 185 F HN -0.099 nan 8.300 nan 0.000 0.485 186 F N -1.787 118.236 119.950 0.122 0.000 2.698 186 F HA 0.088 4.617 4.527 0.003 0.000 0.295 186 F C 2.285 178.087 175.800 0.003 0.000 1.124 186 F CA 0.823 58.825 58.000 0.002 0.000 1.426 186 F CB -0.963 38.082 39.000 0.074 0.000 1.120 186 F HN 0.076 nan 8.300 nan 0.000 0.583 187 H N -0.104 119.032 119.070 0.110 0.000 2.307 187 H HA 0.026 4.584 4.556 0.004 0.000 0.303 187 H C 0.316 175.660 175.328 0.027 0.000 1.073 187 H CA 1.578 57.654 56.048 0.047 0.000 1.338 187 H CB 0.203 29.969 29.762 0.006 0.000 1.389 187 H HN 0.004 nan 8.280 nan 0.000 0.503 188 N N -0.645 118.023 118.700 -0.054 0.000 2.500 188 N HA 0.169 4.911 4.740 0.004 0.000 0.291 188 N C -2.512 172.917 175.510 -0.135 0.000 1.092 188 N CA -2.016 50.954 53.050 -0.135 0.000 0.890 188 N CB 2.086 40.540 38.487 -0.054 0.000 1.466 188 N HN 0.073 nan 8.380 nan 0.000 0.507 189 P HA 0.085 nan 4.420 nan 0.000 0.249 189 P C 0.639 177.999 177.300 0.100 0.000 1.229 189 P CA 0.461 63.328 63.100 -0.388 0.000 0.788 189 P CB 0.739 32.096 31.700 -0.571 0.000 1.072 190 K N 0.222 120.627 120.400 0.009 0.000 2.031 190 K HA -0.018 4.304 4.320 0.004 0.000 0.205 190 K C -0.567 175.926 176.600 -0.179 0.000 1.049 190 K CA 1.525 57.840 56.287 0.046 0.000 0.939 190 K CB -1.649 30.902 32.500 0.085 0.000 0.717 190 K HN 0.129 nan 8.250 nan 0.000 0.438 191 P HA -0.230 nan 4.420 nan 0.000 0.217 191 P C 1.223 178.385 177.300 -0.231 0.000 1.158 191 P CA 1.334 63.966 63.100 -0.779 0.000 0.887 191 P CB -0.069 31.272 31.700 -0.599 0.000 0.792 192 F N -0.927 118.906 119.950 -0.195 0.000 2.102 192 F HA -0.175 4.354 4.527 0.004 0.000 0.298 192 F C 1.982 177.699 175.800 -0.139 0.000 1.105 192 F CA 1.502 59.396 58.000 -0.177 0.000 1.239 192 F CB -0.976 38.025 39.000 0.001 0.000 0.991 192 F HN -0.227 nan 8.300 nan 0.000 0.474 193 F N 0.404 120.393 119.950 0.065 0.000 2.451 193 F HA -0.129 4.401 4.527 0.004 0.000 0.299 193 F C 2.458 178.186 175.800 -0.121 0.000 1.101 193 F CA 1.528 59.506 58.000 -0.038 0.000 1.436 193 F CB -1.279 37.770 39.000 0.081 0.000 1.074 193 F HN -0.078 nan 8.300 nan 0.000 0.553 194 T N 0.405 114.988 114.554 0.048 0.000 2.746 194 T HA -0.196 4.156 4.350 0.004 0.000 0.267 194 T C 2.090 176.762 174.700 -0.047 0.000 1.039 194 T CA 1.413 63.539 62.100 0.044 0.000 1.142 194 T CB -0.465 68.480 68.868 0.129 0.000 0.866 194 T HN 0.254 nan 8.240 nan 0.000 0.444 195 L N 1.021 122.144 121.223 -0.166 0.000 2.109 195 L HA 0.180 4.523 4.340 0.004 0.000 0.207 195 L C 2.562 179.270 176.870 -0.270 0.000 1.086 195 L CA 1.619 56.343 54.840 -0.194 0.000 0.760 195 L CB -0.664 41.223 42.059 -0.286 0.000 0.910 195 L HN 0.183 nan 8.230 nan 0.000 0.437 196 A N -0.131 122.436 122.820 -0.420 0.000 1.902 196 A HA -0.264 4.058 4.320 0.004 0.000 0.217 196 A C 2.465 179.821 177.584 -0.379 0.000 1.181 196 A CA 2.012 53.724 52.037 -0.543 0.000 0.623 196 A CB -0.664 18.173 19.000 -0.272 0.000 0.818 196 A HN 0.532 nan 8.150 nan 0.000 0.443 197 K N -0.420 119.864 120.400 -0.194 0.000 2.097 197 K HA -0.210 4.112 4.320 0.004 0.000 0.205 197 K C 1.995 178.553 176.600 -0.071 0.000 1.050 197 K CA 1.714 57.918 56.287 -0.139 0.000 0.938 197 K CB -0.092 32.366 32.500 -0.070 0.000 0.718 197 K HN 0.415 nan 8.250 nan 0.000 0.442 198 E N 1.005 121.174 120.200 -0.053 0.000 2.047 198 E HA -0.126 4.226 4.350 0.004 0.000 0.191 198 E C 1.694 178.340 176.600 0.077 0.000 0.987 198 E CA 1.390 57.816 56.400 0.042 0.000 0.799 198 E CB -0.125 29.616 29.700 0.067 0.000 0.752 198 E HN 0.391 nan 8.360 nan 0.000 0.449 199 L N -0.118 121.054 121.223 -0.086 0.000 2.558 199 L HA 0.131 4.474 4.340 0.004 0.000 0.225 199 L C 0.299 177.069 176.870 -0.167 0.000 1.128 199 L CA -0.432 54.345 54.840 -0.105 0.000 0.868 199 L CB -0.230 41.785 42.059 -0.073 0.000 1.006 199 L HN 0.099 nan 8.230 nan 0.000 0.454 200 Y N 2.800 122.864 120.300 -0.394 0.000 2.805 200 Y HA -0.009 4.543 4.550 0.004 0.000 0.337 200 Y C -1.533 174.319 175.900 -0.079 0.000 1.252 200 Y CA -2.205 55.710 58.100 -0.309 0.000 1.515 200 Y CB -0.032 38.288 38.460 -0.234 0.000 1.305 200 Y HN -0.065 nan 8.280 nan 0.000 0.600 201 P HA -0.004 nan 4.420 nan 0.000 0.261 201 P C 0.604 177.935 177.300 0.052 0.000 1.165 201 P CA 1.831 64.912 63.100 -0.031 0.000 0.759 201 P CB 0.299 31.950 31.700 -0.081 0.000 0.772 202 G N 3.553 112.388 108.800 0.059 0.000 2.697 202 G HA2 -0.230 3.732 3.960 0.004 0.000 0.200 202 G HA3 -0.230 3.732 3.960 0.004 0.000 0.200 202 G C 1.081 176.005 174.900 0.039 0.000 1.106 202 G CA -0.069 45.062 45.100 0.053 0.000 0.748 202 G HN 0.445 nan 8.290 nan 0.000 0.503 203 N N 0.383 119.121 118.700 0.063 0.000 2.381 203 N HA 0.163 4.905 4.740 0.004 0.000 0.182 203 N C 0.143 175.510 175.510 -0.239 0.000 1.025 203 N CA 1.051 54.056 53.050 -0.076 0.000 0.888 203 N CB -0.119 38.340 38.487 -0.047 0.000 0.965 203 N HN 0.614 nan 8.380 nan 0.000 0.438 204 Y N -0.602 119.695 120.300 -0.006 0.000 2.581 204 Y HA 0.430 4.982 4.550 0.004 0.000 0.345 204 Y C -0.029 175.859 175.900 -0.021 0.000 1.036 204 Y CA -1.143 56.953 58.100 -0.007 0.000 1.042 204 Y CB 1.904 40.357 38.460 -0.012 0.000 1.289 204 Y HN -0.428 nan 8.280 nan 0.000 0.471 205 K N 2.633 123.124 120.400 0.152 0.000 2.207 205 K HA 0.465 4.787 4.320 0.004 0.000 0.255 205 K C -2.857 173.763 176.600 0.034 0.000 0.941 205 K CA -2.086 54.256 56.287 0.092 0.000 0.825 205 K CB 1.518 34.087 32.500 0.114 0.000 1.119 205 K HN 0.225 nan 8.250 nan 0.000 0.430 206 P HA -0.010 nan 4.420 nan 0.000 0.271 206 P C -1.083 176.318 177.300 0.168 0.000 1.216 206 P CA -0.260 62.672 63.100 -0.280 0.000 0.776 206 P CB 0.364 31.712 31.700 -0.586 0.000 0.881 207 N N 0.892 119.805 118.700 0.355 0.000 2.566 207 N HA 0.155 4.898 4.740 0.004 0.000 0.299 207 N C 0.997 176.764 175.510 0.429 0.000 1.277 207 N CA -0.875 52.399 53.050 0.374 0.000 0.965 207 N CB -0.426 38.232 38.487 0.284 0.000 1.142 207 N HN 0.089 nan 8.380 nan 0.000 0.596 208 V N -0.334 119.773 119.914 0.322 0.000 2.332 208 V HA -0.254 3.868 4.120 0.004 0.000 0.248 208 V C 1.594 177.860 176.094 0.288 0.000 1.055 208 V CA 2.730 65.221 62.300 0.319 0.000 1.038 208 V CB -1.381 30.561 31.823 0.199 0.000 0.651 208 V HN 0.828 nan 8.190 nan 0.000 0.450 209 T N -0.008 114.645 114.554 0.165 0.000 2.620 209 T HA -0.290 4.062 4.350 0.004 0.000 0.267 209 T C 1.690 176.425 174.700 0.059 0.000 1.044 209 T CA 2.271 64.426 62.100 0.092 0.000 1.161 209 T CB -0.679 68.138 68.868 -0.084 0.000 0.862 209 T HN 0.729 nan 8.240 nan 0.000 0.438 210 H N -0.345 118.763 119.070 0.063 0.000 2.319 210 H HA -0.076 4.482 4.556 0.004 0.000 0.299 210 H C 2.203 177.469 175.328 -0.103 0.000 1.092 210 H CA 1.725 57.715 56.048 -0.096 0.000 1.302 210 H CB -0.546 29.053 29.762 -0.272 0.000 1.373 210 H HN 0.468 nan 8.280 nan 0.000 0.497 211 Y N -0.246 120.201 120.300 0.244 0.000 2.509 211 Y HA -0.123 4.429 4.550 0.004 0.000 0.293 211 Y C 2.407 178.424 175.900 0.196 0.000 1.133 211 Y CA 0.301 58.506 58.100 0.176 0.000 1.283 211 Y CB -0.376 38.174 38.460 0.149 0.000 1.001 211 Y HN 0.093 nan 8.280 nan 0.000 0.555 212 F N 0.188 120.268 119.950 0.215 0.000 2.146 212 F HA -0.153 4.376 4.527 0.003 0.000 0.298 212 F C 1.705 177.609 175.800 0.174 0.000 1.096 212 F CA 1.315 59.435 58.000 0.200 0.000 1.275 212 F CB -0.713 38.390 39.000 0.172 0.000 1.008 212 F HN -0.059 nan 8.300 nan 0.000 0.480 213 L N 0.203 121.326 121.223 -0.165 0.000 2.046 213 L HA -0.221 4.122 4.340 0.004 0.000 0.208 213 L C 2.670 179.463 176.870 -0.128 0.000 1.077 213 L CA 1.737 56.427 54.840 -0.249 0.000 0.747 213 L CB -0.758 41.249 42.059 -0.086 0.000 0.896 213 L HN 0.128 nan 8.230 nan 0.000 0.432 214 R N 0.528 121.018 120.500 -0.017 0.000 2.105 214 R HA -0.206 4.136 4.340 0.004 0.000 0.239 214 R C 2.059 178.372 176.300 0.021 0.000 1.135 214 R CA 1.557 57.686 56.100 0.048 0.000 0.967 214 R CB -0.669 29.698 30.300 0.112 0.000 0.861 214 R HN 0.168 nan 8.270 nan 0.000 0.442 215 L N -0.096 121.105 121.223 -0.036 0.000 2.027 215 L HA -0.005 4.337 4.340 0.004 0.000 0.206 215 L C 1.991 178.700 176.870 -0.267 0.000 1.074 215 L CA 1.464 56.207 54.840 -0.161 0.000 0.745 215 L CB -0.889 41.094 42.059 -0.127 0.000 0.898 215 L HN 0.325 nan 8.230 nan 0.000 0.433 216 L N -0.679 120.408 121.223 -0.228 0.000 1.990 216 L HA -0.310 4.032 4.340 0.004 0.000 0.213 216 L C 2.655 179.484 176.870 -0.069 0.000 1.072 216 L CA 2.360 57.119 54.840 -0.135 0.000 0.755 216 L CB -0.856 41.053 42.059 -0.250 0.000 0.889 216 L HN 0.573 nan 8.230 nan 0.000 0.432 217 H N -0.929 118.068 119.070 -0.122 0.000 2.319 217 H HA -0.174 4.385 4.556 0.004 0.000 0.299 217 H C 1.844 177.122 175.328 -0.083 0.000 1.092 217 H CA 2.200 58.198 56.048 -0.083 0.000 1.302 217 H CB -0.310 29.412 29.762 -0.068 0.000 1.373 217 H HN 0.371 nan 8.280 nan 0.000 0.497 218 D N 0.326 120.543 120.400 -0.305 0.000 2.182 218 D HA -0.118 4.524 4.640 0.004 0.000 0.201 218 D C 1.327 177.449 176.300 -0.298 0.000 0.986 218 D CA 1.285 55.075 54.000 -0.350 0.000 0.847 218 D CB -0.137 40.539 40.800 -0.208 0.000 0.942 218 D HN 0.480 nan 8.370 nan 0.000 0.467 219 K N -0.297 119.948 120.400 -0.258 0.000 2.476 219 K HA 0.240 4.562 4.320 0.004 0.000 0.196 219 K C 0.864 177.399 176.600 -0.109 0.000 1.025 219 K CA 0.275 56.453 56.287 -0.183 0.000 1.138 219 K CB 0.407 32.795 32.500 -0.187 0.000 0.860 219 K HN 0.062 nan 8.250 nan 0.000 0.515 220 G N 1.660 110.372 108.800 -0.146 0.000 2.356 220 G HA2 -0.254 3.708 3.960 0.004 0.000 0.296 220 G HA3 -0.254 3.708 3.960 0.004 0.000 0.296 220 G C 0.382 175.273 174.900 -0.015 0.000 1.022 220 G CA 0.135 45.188 45.100 -0.079 0.000 0.961 220 G HN 0.381 nan 8.290 nan 0.000 0.510 221 L N -1.423 119.803 121.223 0.006 0.000 2.731 221 L HA 0.371 4.713 4.340 0.004 0.000 0.240 221 L C 1.025 177.915 176.870 0.032 0.000 1.120 221 L CA -0.358 54.507 54.840 0.042 0.000 0.913 221 L CB 0.388 42.509 42.059 0.103 0.000 1.213 221 L HN 0.306 nan 8.230 nan 0.000 0.515 222 L N 0.700 121.944 121.223 0.035 0.000 2.261 222 L HA 0.163 4.505 4.340 0.004 0.000 0.289 222 L C 0.648 177.534 176.870 0.027 0.000 1.059 222 L CA 0.200 55.058 54.840 0.030 0.000 0.816 222 L CB 1.152 43.244 42.059 0.054 0.000 1.191 222 L HN -0.062 nan 8.230 nan 0.000 0.431 223 L N 4.148 125.369 121.223 -0.003 0.000 2.068 223 L HA 0.282 4.624 4.340 0.004 0.000 0.204 223 L C 0.667 177.529 176.870 -0.013 0.000 1.076 223 L CA 1.097 55.929 54.840 -0.012 0.000 0.753 223 L CB -0.211 41.824 42.059 -0.040 0.000 0.910 223 L HN 0.851 nan 8.230 nan 0.000 0.439 224 R N -1.556 118.936 120.500 -0.012 0.000 2.687 224 R HA 0.463 4.805 4.340 0.004 0.000 0.265 224 R C -2.173 174.143 176.300 0.028 0.000 1.048 224 R CA -0.495 55.598 56.100 -0.012 0.000 0.884 224 R CB 0.722 31.047 30.300 0.040 0.000 1.258 224 R HN -0.070 nan 8.270 nan 0.000 0.469 225 L N 4.013 125.219 121.223 -0.029 0.000 2.366 225 L HA 0.507 4.849 4.340 0.004 0.000 0.266 225 L C -1.751 175.148 176.870 0.047 0.000 1.010 225 L CA -0.272 54.590 54.840 0.038 0.000 0.879 225 L CB 0.516 42.572 42.059 -0.005 0.000 1.228 225 L HN 0.620 nan 8.230 nan 0.000 0.439 226 Y N 2.916 123.280 120.300 0.105 0.000 2.359 226 Y HA 0.517 5.070 4.550 0.004 0.000 0.334 226 Y C 0.965 177.101 175.900 0.393 0.000 1.058 226 Y CA 0.170 58.415 58.100 0.241 0.000 1.244 226 Y CB 1.417 39.992 38.460 0.191 0.000 1.187 226 Y HN 0.599 nan 8.280 nan 0.000 0.510 227 T N 2.834 117.640 114.554 0.421 0.000 2.893 227 T HA 0.209 4.561 4.350 0.004 0.000 0.293 227 T C 0.167 174.911 174.700 0.073 0.000 1.027 227 T CA -0.563 61.675 62.100 0.230 0.000 0.988 227 T CB 1.538 70.474 68.868 0.112 0.000 1.043 227 T HN 0.793 nan 8.240 nan 0.000 0.461 228 Q N 1.903 121.598 119.800 -0.174 0.000 2.319 228 Q HA 0.225 4.567 4.340 0.004 0.000 0.202 228 Q C -0.084 175.808 176.000 -0.182 0.000 0.896 228 Q CA -0.135 55.532 55.803 -0.227 0.000 0.942 228 Q CB 0.363 28.789 28.738 -0.519 0.000 1.083 228 Q HN 0.483 nan 8.270 nan 0.000 0.510 229 N N 0.900 119.535 118.700 -0.109 0.000 2.518 229 N HA 0.103 4.845 4.740 0.004 0.000 0.283 229 N C 0.528 175.998 175.510 -0.066 0.000 1.119 229 N CA 0.053 53.043 53.050 -0.099 0.000 0.983 229 N CB 0.989 39.459 38.487 -0.027 0.000 1.139 229 N HN 0.238 nan 8.380 nan 0.000 0.465 230 I N -1.685 118.840 120.570 -0.076 0.000 3.904 230 I HA 0.192 4.364 4.170 0.004 0.000 0.333 230 I C 0.421 176.583 176.117 0.075 0.000 1.361 230 I CA -0.161 61.114 61.300 -0.042 0.000 1.116 230 I CB -0.044 37.898 38.000 -0.097 0.000 1.028 230 I HN 0.230 nan 8.210 nan 0.000 0.398 231 D N 1.350 121.778 120.400 0.045 0.000 2.347 231 D HA 0.033 4.675 4.640 0.004 0.000 0.215 231 D C 1.842 178.160 176.300 0.029 0.000 0.976 231 D CA 0.933 54.956 54.000 0.039 0.000 0.884 231 D CB -0.209 40.562 40.800 -0.048 0.000 0.915 231 D HN 0.454 nan 8.370 nan 0.000 0.526 232 G N 0.351 109.167 108.800 0.026 0.000 2.196 232 G HA2 -0.379 3.583 3.960 0.004 0.000 0.268 232 G HA3 -0.379 3.583 3.960 0.004 0.000 0.268 232 G C 1.069 175.938 174.900 -0.052 0.000 0.975 232 G CA 0.656 45.754 45.100 -0.003 0.000 0.648 232 G HN 0.446 nan 8.290 nan 0.000 0.538 233 L N -0.438 120.727 121.223 -0.096 0.000 2.261 233 L HA -0.072 4.270 4.340 0.004 0.000 0.216 233 L C 2.703 179.455 176.870 -0.196 0.000 1.114 233 L CA 1.951 56.633 54.840 -0.262 0.000 0.777 233 L CB -0.362 41.327 42.059 -0.617 0.000 0.910 233 L HN 0.347 nan 8.230 nan 0.000 0.440 234 E N -0.039 120.149 120.200 -0.019 0.000 2.106 234 E HA -0.155 4.197 4.350 0.004 0.000 0.192 234 E C 2.283 178.852 176.600 -0.051 0.000 0.984 234 E CA 0.938 57.348 56.400 0.017 0.000 0.806 234 E CB -0.024 29.700 29.700 0.040 0.000 0.750 234 E HN 0.353 nan 8.360 nan 0.000 0.458 235 R N -0.030 120.438 120.500 -0.053 0.000 2.075 235 R HA 0.007 4.349 4.340 0.004 0.000 0.226 235 R C 2.270 178.539 176.300 -0.053 0.000 1.114 235 R CA 0.803 56.871 56.100 -0.053 0.000 0.972 235 R CB -0.299 29.975 30.300 -0.042 0.000 0.869 235 R HN 0.022 nan 8.270 nan 0.000 0.437 236 V N 1.148 121.023 119.914 -0.065 0.000 2.469 236 V HA -0.249 3.873 4.120 0.004 0.000 0.251 236 V C 2.296 178.353 176.094 -0.062 0.000 1.064 236 V CA 2.086 64.354 62.300 -0.052 0.000 1.066 236 V CB -0.473 31.313 31.823 -0.062 0.000 0.667 236 V HN 0.468 nan 8.190 nan 0.000 0.461 237 S N 0.156 115.764 115.700 -0.154 0.000 2.507 237 S HA 0.090 4.562 4.470 0.004 0.000 0.235 237 S C 1.642 176.224 174.600 -0.031 0.000 0.988 237 S CA 1.252 59.307 58.200 -0.242 0.000 0.944 237 S CB 0.101 63.029 63.200 -0.453 0.000 0.762 237 S HN 1.270 nan 8.310 nan 0.000 0.526 238 G N 0.274 109.067 108.800 -0.011 0.000 2.163 238 G HA2 -0.185 3.777 3.960 0.004 0.000 0.213 238 G HA3 -0.185 3.777 3.960 0.004 0.000 0.213 238 G C -0.045 174.858 174.900 0.004 0.000 0.991 238 G CA -0.073 45.044 45.100 0.028 0.000 0.653 238 G HN 0.569 nan 8.290 nan 0.000 0.518 239 I N 2.402 122.940 120.570 -0.053 0.000 2.588 239 I HA 0.304 4.477 4.170 0.004 0.000 0.283 239 I C -1.430 174.572 176.117 -0.191 0.000 1.119 239 I CA -1.877 59.325 61.300 -0.163 0.000 1.419 239 I CB 0.779 38.680 38.000 -0.165 0.000 1.394 239 I HN -0.080 nan 8.210 nan 0.000 0.562 240 P HA 0.099 nan 4.420 nan 0.000 0.274 240 P C 0.163 177.372 177.300 -0.151 0.000 1.237 240 P CA -0.335 62.659 63.100 -0.177 0.000 0.793 240 P CB 0.825 32.422 31.700 -0.172 0.000 0.977 241 A N 1.585 124.349 122.820 -0.093 0.000 1.972 241 A HA -0.165 4.157 4.320 0.004 0.000 0.219 241 A C 2.000 179.531 177.584 -0.089 0.000 1.169 241 A CA 2.122 54.112 52.037 -0.079 0.000 0.635 241 A CB -1.648 17.321 19.000 -0.051 0.000 0.810 241 A HN 0.612 nan 8.150 nan 0.000 0.446 242 S N -0.607 115.041 115.700 -0.087 0.000 2.481 242 S HA -0.025 4.447 4.470 0.004 0.000 0.231 242 S C 1.536 176.076 174.600 -0.100 0.000 0.996 242 S CA 0.937 59.091 58.200 -0.077 0.000 0.942 242 S CB -0.088 63.081 63.200 -0.053 0.000 0.768 242 S HN 0.472 nan 8.310 nan 0.000 0.520 243 K N 0.679 120.995 120.400 -0.140 0.000 2.418 243 K HA 0.332 4.654 4.320 0.004 0.000 0.195 243 K C 0.270 176.776 176.600 -0.156 0.000 1.035 243 K CA 0.084 56.280 56.287 -0.150 0.000 1.003 243 K CB -0.141 32.228 32.500 -0.219 0.000 0.793 243 K HN 0.440 nan 8.250 nan 0.000 0.494 244 L N 0.965 122.097 121.223 -0.152 0.000 2.334 244 L HA 0.302 4.644 4.340 0.004 0.000 0.275 244 L C -0.358 176.388 176.870 -0.205 0.000 1.036 244 L CA -0.871 53.877 54.840 -0.154 0.000 0.807 244 L CB 1.921 43.919 42.059 -0.101 0.000 1.231 244 L HN -0.336 nan 8.230 nan 0.000 0.438 245 V N 2.031 121.776 119.914 -0.282 0.000 2.380 245 V HA 0.204 4.327 4.120 0.004 0.000 0.286 245 V C -0.440 175.616 176.094 -0.064 0.000 1.015 245 V CA -0.648 61.493 62.300 -0.264 0.000 0.834 245 V CB 1.407 32.846 31.823 -0.641 0.000 1.009 245 V HN 0.706 nan 8.190 nan 0.000 0.428 246 E N 3.500 123.700 120.200 0.000 0.000 1.924 246 E HA 0.369 4.721 4.350 0.004 0.000 0.261 246 E C 1.176 177.834 176.600 0.098 0.000 1.088 246 E CA -0.127 56.301 56.400 0.047 0.000 0.909 246 E CB 1.242 30.944 29.700 0.004 0.000 1.112 246 E HN 0.817 nan 8.360 nan 0.000 0.425 247 A N 1.979 124.920 122.820 0.202 0.000 2.186 247 A HA -0.188 4.134 4.320 0.004 0.000 0.219 247 A C 1.231 178.800 177.584 -0.024 0.000 1.159 247 A CA 1.299 53.475 52.037 0.231 0.000 0.680 247 A CB -0.278 19.011 19.000 0.480 0.000 0.787 247 A HN 0.566 nan 8.150 nan 0.000 0.467 248 H N -2.119 116.917 119.070 -0.057 0.000 2.672 248 H HA 0.421 4.979 4.556 0.004 0.000 0.277 248 H C 1.050 176.290 175.328 -0.147 0.000 1.074 248 H CA 0.586 56.544 56.048 -0.151 0.000 1.173 248 H CB 0.576 30.205 29.762 -0.221 0.000 1.558 248 H HN 0.711 nan 8.280 nan 0.000 0.539 249 G N -0.226 108.565 108.800 -0.015 0.000 2.610 249 G HA2 -0.039 3.923 3.960 0.004 0.000 0.304 249 G HA3 -0.039 3.923 3.960 0.004 0.000 0.304 249 G C -0.530 174.307 174.900 -0.105 0.000 1.309 249 G CA -0.352 44.709 45.100 -0.065 0.000 0.906 249 G HN 0.463 nan 8.290 nan 0.000 0.521 250 T N -2.064 112.389 114.554 -0.168 0.000 2.840 250 T HA 0.623 4.975 4.350 0.004 0.000 0.317 250 T C -0.235 174.311 174.700 -0.257 0.000 1.401 250 T CA 0.138 62.134 62.100 -0.174 0.000 1.028 250 T CB 1.170 69.996 68.868 -0.069 0.000 1.317 250 T HN 0.983 nan 8.240 nan 0.000 0.495 251 F N 1.798 121.715 119.950 -0.055 0.000 2.727 251 F HA 0.423 4.953 4.527 0.004 0.000 0.302 251 F C 2.323 178.017 175.800 -0.176 0.000 1.097 251 F CA 0.288 58.222 58.000 -0.110 0.000 1.330 251 F CB -0.089 38.731 39.000 -0.299 0.000 1.084 251 F HN 0.750 nan 8.300 nan 0.000 0.578 252 A N -0.500 122.331 122.820 0.017 0.000 2.014 252 A HA 0.033 4.356 4.320 0.004 0.000 0.218 252 A C 1.253 178.872 177.584 0.058 0.000 1.163 252 A CA 1.238 53.274 52.037 -0.001 0.000 0.652 252 A CB -0.563 18.432 19.000 -0.010 0.000 0.808 252 A HN 0.267 nan 8.150 nan 0.000 0.449 253 S N -2.708 113.036 115.700 0.073 0.000 2.667 253 S HA 0.862 5.334 4.470 0.004 0.000 0.292 253 S C -0.478 174.210 174.600 0.147 0.000 1.126 253 S CA -0.203 58.063 58.200 0.110 0.000 0.881 253 S CB 1.792 65.031 63.200 0.065 0.000 1.132 253 S HN 1.316 nan 8.310 nan 0.000 0.492 254 A N 0.425 123.359 122.820 0.189 0.000 2.594 254 A HA 0.896 5.218 4.320 0.004 0.000 0.291 254 A C -0.748 176.969 177.584 0.223 0.000 1.105 254 A CA -0.826 51.344 52.037 0.221 0.000 0.694 254 A CB 1.500 20.686 19.000 0.309 0.000 1.291 254 A HN 0.844 nan 8.150 nan 0.000 0.410 255 T N 0.175 114.843 114.554 0.190 0.000 2.900 255 T HA 0.458 4.810 4.350 0.004 0.000 0.295 255 T C -0.471 174.363 174.700 0.224 0.000 1.044 255 T CA -0.325 61.886 62.100 0.185 0.000 0.995 255 T CB 1.248 70.159 68.868 0.072 0.000 1.072 255 T HN 1.197 nan 8.240 nan 0.000 0.473 256 C N 3.269 122.733 119.300 0.274 0.000 2.585 256 C HA 0.378 4.840 4.460 0.004 0.000 0.406 256 C C 2.227 177.321 174.990 0.174 0.000 1.312 256 C CA 0.290 59.454 59.018 0.243 0.000 1.924 256 C CB -0.669 27.248 27.740 0.295 0.000 2.578 256 C HN 1.073 nan 8.230 nan 0.000 0.580 257 T N 2.769 117.441 114.554 0.197 0.000 2.951 257 T HA -0.076 4.277 4.350 0.004 0.000 0.268 257 T C 1.402 176.187 174.700 0.142 0.000 1.073 257 T CA 1.499 63.729 62.100 0.216 0.000 1.134 257 T CB -0.202 68.912 68.868 0.410 0.000 0.884 257 T HN 0.597 nan 8.240 nan 0.000 0.479 258 V N 1.386 121.372 119.914 0.120 0.000 2.436 258 V HA -0.001 4.121 4.120 0.004 0.000 0.240 258 V C 2.985 179.114 176.094 0.059 0.000 1.040 258 V CA 1.250 63.591 62.300 0.068 0.000 1.052 258 V CB -0.102 31.759 31.823 0.062 0.000 0.707 258 V HN 0.853 nan 8.190 nan 0.000 0.469 259 C N -1.055 118.294 119.300 0.082 0.000 2.926 259 C HA 0.270 4.733 4.460 0.004 0.000 0.272 259 C C 1.313 176.337 174.990 0.057 0.000 1.249 259 C CA -0.272 58.785 59.018 0.066 0.000 1.691 259 C CB 0.057 27.843 27.740 0.078 0.000 1.983 259 C HN 0.621 nan 8.230 nan 0.000 0.615 260 Q N -0.300 119.543 119.800 0.071 0.000 2.324 260 Q HA -0.189 4.153 4.340 0.004 0.000 0.200 260 Q C -0.024 175.990 176.000 0.023 0.000 0.645 260 Q CA 1.356 57.186 55.803 0.046 0.000 1.377 260 Q CB -1.751 26.998 28.738 0.019 0.000 1.486 260 Q HN 0.834 nan 8.270 nan 0.000 0.796 261 R N 1.867 122.386 120.500 0.032 0.000 2.491 261 R HA 0.267 4.609 4.340 0.004 0.000 0.283 261 R C -2.030 174.128 176.300 -0.237 0.000 1.072 261 R CA -1.146 54.883 56.100 -0.118 0.000 1.048 261 R CB 0.378 30.593 30.300 -0.142 0.000 0.983 261 R HN -0.022 nan 8.270 nan 0.000 0.450 262 P HA 0.270 nan 4.420 nan 0.000 0.286 262 P C -1.059 175.899 177.300 -0.569 0.000 1.261 262 P CA -0.208 62.735 63.100 -0.262 0.000 0.821 262 P CB 0.764 32.374 31.700 -0.150 0.000 1.013 263 F N 1.077 121.061 119.950 0.056 0.000 2.588 263 F HA 0.466 4.995 4.527 0.004 0.000 0.310 263 F C -2.241 173.604 175.800 0.074 0.000 1.082 263 F CA -2.402 55.637 58.000 0.065 0.000 0.929 263 F CB 1.704 40.752 39.000 0.080 0.000 1.254 263 F HN 0.106 nan 8.300 nan 0.000 0.455 264 P HA 0.167 nan 4.420 nan 0.000 0.276 264 P C 0.783 178.211 177.300 0.214 0.000 1.230 264 P CA 0.085 63.291 63.100 0.177 0.000 0.776 264 P CB 0.969 32.752 31.700 0.137 0.000 0.888 265 G N 2.965 111.878 108.800 0.188 0.000 2.597 265 G HA2 -0.339 3.623 3.960 0.004 0.000 0.222 265 G HA3 -0.339 3.623 3.960 0.004 0.000 0.222 265 G C 1.122 176.195 174.900 0.289 0.000 1.135 265 G CA 0.998 46.239 45.100 0.236 0.000 0.759 265 G HN 0.478 nan 8.290 nan 0.000 0.595 266 E N 0.668 120.988 120.200 0.199 0.000 2.204 266 E HA -0.010 4.342 4.350 0.004 0.000 0.195 266 E C 2.038 178.733 176.600 0.158 0.000 0.990 266 E CA 1.080 57.591 56.400 0.185 0.000 0.821 266 E CB -0.203 29.571 29.700 0.123 0.000 0.750 266 E HN 0.414 nan 8.360 nan 0.000 0.477 267 D N -0.302 120.193 120.400 0.158 0.000 2.264 267 D HA -0.089 4.553 4.640 0.004 0.000 0.208 267 D C 1.461 177.790 176.300 0.048 0.000 0.966 267 D CA 0.848 54.909 54.000 0.102 0.000 0.864 267 D CB 0.017 40.892 40.800 0.125 0.000 0.933 267 D HN 0.443 nan 8.370 nan 0.000 0.499 268 I N -2.850 117.772 120.570 0.086 0.000 4.082 268 I HA 0.305 4.477 4.170 0.004 0.000 0.337 268 I C 1.838 177.932 176.117 -0.038 0.000 1.352 268 I CA -0.483 60.828 61.300 0.017 0.000 1.097 268 I CB 0.266 38.304 38.000 0.064 0.000 1.048 268 I HN -0.239 nan 8.210 nan 0.000 0.393 269 R N 2.513 123.024 120.500 0.018 0.000 2.097 269 R HA -0.189 4.153 4.340 0.004 0.000 0.236 269 R C 2.373 178.605 176.300 -0.114 0.000 1.135 269 R CA 2.301 58.361 56.100 -0.066 0.000 0.934 269 R CB -0.458 29.914 30.300 0.120 0.000 0.846 269 R HN 0.469 nan 8.270 nan 0.000 0.431 270 A N 1.098 123.885 122.820 -0.054 0.000 1.940 270 A HA -0.280 4.042 4.320 0.004 0.000 0.221 270 A C 1.744 179.269 177.584 -0.099 0.000 1.190 270 A CA 2.352 54.352 52.037 -0.063 0.000 0.647 270 A CB -0.740 18.235 19.000 -0.043 0.000 0.821 270 A HN 0.545 nan 8.150 nan 0.000 0.457 271 D N -0.964 119.362 120.400 -0.124 0.000 2.162 271 D HA -0.001 4.641 4.640 0.004 0.000 0.205 271 D C 2.163 178.349 176.300 -0.190 0.000 0.964 271 D CA 1.228 55.136 54.000 -0.152 0.000 0.847 271 D CB -0.476 40.220 40.800 -0.173 0.000 0.988 271 D HN 0.221 nan 8.370 nan 0.000 0.480 272 V N 1.254 121.030 119.914 -0.230 0.000 2.287 272 V HA -0.262 3.860 4.120 0.004 0.000 0.248 272 V C 2.365 178.338 176.094 -0.201 0.000 1.053 272 V CA 1.290 63.442 62.300 -0.245 0.000 1.027 272 V CB -0.424 31.113 31.823 -0.476 0.000 0.646 272 V HN 0.194 nan 8.190 nan 0.000 0.447 273 M N -0.176 119.303 119.600 -0.202 0.000 2.358 273 M HA -0.026 4.456 4.480 0.004 0.000 0.264 273 M C 1.895 178.143 176.300 -0.086 0.000 1.064 273 M CA 1.681 56.904 55.300 -0.127 0.000 1.093 273 M CB -1.369 31.174 32.600 -0.096 0.000 1.401 273 M HN 0.442 nan 8.290 nan 0.000 0.440 274 A N -1.624 121.141 122.820 -0.092 0.000 2.390 274 A HA 0.202 4.524 4.320 0.004 0.000 0.232 274 A C 0.208 177.751 177.584 -0.068 0.000 1.233 274 A CA 0.076 52.071 52.037 -0.071 0.000 0.907 274 A CB 0.180 19.138 19.000 -0.071 0.000 0.967 274 A HN 0.426 nan 8.150 nan 0.000 0.512 275 D N -0.563 119.790 120.400 -0.078 0.000 3.017 275 D HA -0.119 4.524 4.640 0.004 0.000 0.220 275 D C -0.146 176.100 176.300 -0.090 0.000 1.141 275 D CA 0.864 54.829 54.000 -0.059 0.000 0.848 275 D CB -1.229 39.556 40.800 -0.025 0.000 1.102 275 D HN 0.649 nan 8.370 nan 0.000 0.427 276 R N -0.093 120.323 120.500 -0.139 0.000 2.474 276 R HA 0.539 4.882 4.340 0.004 0.000 0.295 276 R C 0.202 176.314 176.300 -0.314 0.000 0.980 276 R CA -0.857 55.138 56.100 -0.174 0.000 0.934 276 R CB 1.650 31.861 30.300 -0.148 0.000 1.101 276 R HN -0.161 nan 8.270 nan 0.000 0.469 277 V N 5.717 125.427 119.914 -0.340 0.000 2.425 277 V HA 0.045 4.167 4.120 0.004 0.000 0.276 277 V C -1.608 174.224 176.094 -0.437 0.000 1.017 277 V CA -1.099 60.866 62.300 -0.560 0.000 1.062 277 V CB 0.095 31.709 31.823 -0.348 0.000 0.997 277 V HN 0.666 nan 8.190 nan 0.000 0.476 278 P HA 0.122 nan 4.420 nan 0.000 0.263 278 P C -0.412 176.789 177.300 -0.165 0.000 1.195 278 P CA 0.229 63.166 63.100 -0.271 0.000 0.762 278 P CB 0.515 32.100 31.700 -0.192 0.000 0.799 279 R N 2.130 122.545 120.500 -0.142 0.000 2.637 279 R HA 0.415 4.757 4.340 0.004 0.000 0.291 279 R C -0.141 176.082 176.300 -0.129 0.000 0.963 279 R CA -0.784 55.256 56.100 -0.100 0.000 0.901 279 R CB 1.600 31.849 30.300 -0.084 0.000 1.160 279 R HN 0.521 nan 8.270 nan 0.000 0.457 280 C N 4.130 123.376 119.300 -0.090 0.000 2.662 280 C HA 0.205 4.667 4.460 0.004 0.000 0.420 280 C C -0.825 174.110 174.990 -0.092 0.000 1.314 280 C CA -1.625 57.316 59.018 -0.127 0.000 1.963 280 C CB 0.222 27.975 27.740 0.022 0.000 2.686 280 C HN 0.683 nan 8.230 nan 0.000 0.609 281 P HA -0.019 nan 4.420 nan 0.000 0.231 281 P C 1.237 178.562 177.300 0.041 0.000 1.168 281 P CA 1.030 64.111 63.100 -0.031 0.000 0.779 281 P CB 0.134 31.819 31.700 -0.025 0.000 0.844 282 V N 0.651 120.619 119.914 0.090 0.000 2.403 282 V HA -0.098 4.024 4.120 0.004 0.000 0.239 282 V C 2.819 178.948 176.094 0.058 0.000 1.041 282 V CA 2.098 64.451 62.300 0.090 0.000 1.051 282 V CB -0.914 30.986 31.823 0.128 0.000 0.704 282 V HN 0.269 nan 8.190 nan 0.000 0.472 283 C N -1.246 118.091 119.300 0.061 0.000 3.019 283 C HA 0.343 4.805 4.460 0.004 0.000 0.295 283 C C 1.739 176.745 174.990 0.027 0.000 1.256 283 C CA 0.525 59.569 59.018 0.043 0.000 1.706 283 C CB -0.059 27.712 27.740 0.053 0.000 2.153 283 C HN 0.880 nan 8.230 nan 0.000 0.618 284 T N -1.890 112.676 114.554 0.020 0.000 5.043 284 T HA -0.053 4.300 4.350 0.004 0.000 0.285 284 T C 0.370 175.077 174.700 0.011 0.000 1.739 284 T CA 0.991 63.091 62.100 -0.000 0.000 3.014 284 T CB -2.546 66.318 68.868 -0.006 0.000 1.463 284 T HN 1.747 nan 8.240 nan 0.000 1.007 285 G N -0.106 108.717 108.800 0.038 0.000 2.537 285 G HA2 0.552 4.514 3.960 0.004 0.000 0.273 285 G HA3 0.552 4.514 3.960 0.004 0.000 0.273 285 G C 0.167 175.114 174.900 0.077 0.000 1.189 285 G CA -0.213 44.925 45.100 0.064 0.000 0.881 285 G HN 0.973 nan 8.290 nan 0.000 0.535 286 V N 0.551 120.539 119.914 0.123 0.000 2.509 286 V HA 0.002 4.124 4.120 0.004 0.000 0.297 286 V C 0.556 176.784 176.094 0.223 0.000 1.014 286 V CA -0.056 62.342 62.300 0.163 0.000 1.127 286 V CB 0.819 32.778 31.823 0.227 0.000 0.925 286 V HN 0.385 nan 8.190 nan 0.000 0.480 287 V N 6.401 126.425 119.914 0.183 0.000 2.432 287 V HA 0.274 4.396 4.120 0.004 0.000 0.271 287 V C 0.294 176.619 176.094 0.385 0.000 1.046 287 V CA -0.416 62.015 62.300 0.218 0.000 0.945 287 V CB 1.096 32.963 31.823 0.074 0.000 0.992 287 V HN 0.851 nan 8.190 nan 0.000 0.471 288 K N 6.833 127.411 120.400 0.298 0.000 2.274 288 K HA 0.476 4.798 4.320 0.004 0.000 0.262 288 K C -2.717 173.970 176.600 0.145 0.000 0.961 288 K CA -2.145 54.263 56.287 0.203 0.000 0.833 288 K CB 1.809 34.209 32.500 -0.166 0.000 1.102 288 K HN 0.326 nan 8.250 nan 0.000 0.436 289 P HA -0.078 nan 4.420 nan 0.000 0.264 289 P C -1.066 176.244 177.300 0.016 0.000 1.183 289 P CA 0.183 63.434 63.100 0.251 0.000 0.763 289 P CB 0.388 32.378 31.700 0.482 0.000 0.807 290 D N 3.566 123.959 120.400 -0.012 0.000 2.745 290 D HA 0.042 4.684 4.640 0.004 0.000 0.229 290 D C 0.219 176.449 176.300 -0.117 0.000 1.088 290 D CA 0.641 54.594 54.000 -0.077 0.000 1.054 290 D CB -0.413 40.362 40.800 -0.041 0.000 1.132 290 D HN 0.163 nan 8.370 nan 0.000 0.464 291 I N 1.502 122.005 120.570 -0.111 0.000 2.312 291 I HA 0.090 4.262 4.170 0.004 0.000 0.290 291 I C 0.674 176.851 176.117 0.100 0.000 1.008 291 I CA -0.771 60.517 61.300 -0.021 0.000 1.226 291 I CB 1.392 39.474 38.000 0.135 0.000 1.371 291 I HN -0.209 nan 8.210 nan 0.000 0.468 292 V N 7.352 127.277 119.914 0.019 0.000 2.584 292 V HA -0.085 4.037 4.120 0.004 0.000 0.303 292 V C 0.229 176.411 176.094 0.146 0.000 1.035 292 V CA 0.702 63.001 62.300 -0.002 0.000 1.172 292 V CB -0.353 31.379 31.823 -0.151 0.000 0.896 292 V HN 0.324 nan 8.190 nan 0.000 0.486 293 F N 3.605 123.443 119.950 -0.187 0.000 2.509 293 F HA 0.600 5.129 4.527 0.003 0.000 0.334 293 F C 0.242 175.966 175.800 -0.127 0.000 1.060 293 F CA -1.905 56.014 58.000 -0.136 0.000 0.997 293 F CB 0.993 39.920 39.000 -0.122 0.000 1.271 293 F HN 0.288 nan 8.300 nan 0.000 0.488 294 F N 1.287 121.314 119.950 0.128 0.000 2.623 294 F HA 0.319 4.848 4.527 0.003 0.000 0.383 294 F C 1.341 177.197 175.800 0.093 0.000 1.077 294 F CA 1.593 59.642 58.000 0.081 0.000 1.268 294 F CB -0.316 38.742 39.000 0.095 0.000 1.053 294 F HN 0.651 nan 8.300 nan 0.000 0.571 295 G N 1.805 110.737 108.800 0.221 0.000 2.241 295 G HA2 -0.257 3.705 3.960 0.004 0.000 0.244 295 G HA3 -0.257 3.705 3.960 0.004 0.000 0.244 295 G C 0.271 175.211 174.900 0.068 0.000 0.998 295 G CA -0.063 45.119 45.100 0.137 0.000 0.621 295 G HN 0.571 nan 8.290 nan 0.000 0.519 296 E N 2.012 122.242 120.200 0.049 0.000 2.392 296 E HA 0.423 4.775 4.350 0.004 0.000 0.256 296 E C -1.878 174.699 176.600 -0.039 0.000 1.145 296 E CA -1.105 55.298 56.400 0.005 0.000 0.929 296 E CB 0.628 30.323 29.700 -0.008 0.000 0.998 296 E HN 0.298 nan 8.360 nan 0.000 0.442 297 P HA 0.083 nan 4.420 nan 0.000 0.275 297 P C -0.274 176.958 177.300 -0.112 0.000 1.228 297 P CA -0.137 62.918 63.100 -0.076 0.000 0.786 297 P CB 0.610 32.282 31.700 -0.048 0.000 0.927 298 L N 3.056 124.170 121.223 -0.182 0.000 2.489 298 L HA 0.075 4.417 4.340 0.004 0.000 0.285 298 L C -1.593 175.225 176.870 -0.087 0.000 1.259 298 L CA -1.297 53.416 54.840 -0.211 0.000 0.828 298 L CB -0.866 40.936 42.059 -0.429 0.000 1.094 298 L HN 0.329 nan 8.230 nan 0.000 0.524 299 P HA 0.051 nan 4.420 nan 0.000 0.272 299 P C -0.163 177.189 177.300 0.088 0.000 1.230 299 P CA -0.284 62.830 63.100 0.024 0.000 0.788 299 P CB 0.498 32.220 31.700 0.035 0.000 0.949 300 Q N 0.589 120.427 119.800 0.063 0.000 2.112 300 Q HA -0.206 4.136 4.340 0.004 0.000 0.206 300 Q C 1.991 178.066 176.000 0.124 0.000 0.987 300 Q CA 1.737 57.589 55.803 0.081 0.000 0.858 300 Q CB -0.285 28.479 28.738 0.043 0.000 0.905 300 Q HN 0.355 nan 8.270 nan 0.000 0.420 301 R N -0.510 120.052 120.500 0.103 0.000 2.193 301 R HA -0.134 4.208 4.340 0.004 0.000 0.229 301 R C 1.873 178.264 176.300 0.153 0.000 1.110 301 R CA 0.823 56.972 56.100 0.082 0.000 0.988 301 R CB -0.306 30.005 30.300 0.019 0.000 0.871 301 R HN 0.253 nan 8.270 nan 0.000 0.458 302 F N 1.359 121.372 119.950 0.105 0.000 2.184 302 F HA -0.210 4.319 4.527 0.003 0.000 0.301 302 F C 1.512 177.513 175.800 0.336 0.000 1.076 302 F CA 1.370 59.512 58.000 0.237 0.000 1.295 302 F CB -0.004 39.108 39.000 0.188 0.000 1.026 302 F HN -0.030 nan 8.300 nan 0.000 0.494 303 L N -0.066 121.355 121.223 0.331 0.000 2.622 303 L HA -0.156 4.186 4.340 0.004 0.000 0.233 303 L C 2.016 178.859 176.870 -0.046 0.000 1.156 303 L CA 0.244 55.170 54.840 0.143 0.000 0.866 303 L CB -0.658 41.468 42.059 0.112 0.000 0.980 303 L HN 0.269 nan 8.230 nan 0.000 0.448 304 L N -0.235 121.013 121.223 0.041 0.000 2.362 304 L HA -0.197 4.145 4.340 0.004 0.000 0.219 304 L C 2.505 179.440 176.870 0.108 0.000 1.134 304 L CA 0.767 55.638 54.840 0.052 0.000 0.807 304 L CB -0.531 41.565 42.059 0.063 0.000 0.927 304 L HN 0.513 nan 8.230 nan 0.000 0.447 305 H N -1.991 117.140 119.070 0.102 0.000 2.545 305 H HA -0.066 4.492 4.556 0.003 0.000 0.282 305 H C 1.720 177.076 175.328 0.046 0.000 1.020 305 H CA 1.111 57.196 56.048 0.062 0.000 1.243 305 H CB -0.664 28.845 29.762 -0.422 0.000 1.377 305 H HN 0.111 nan 8.280 nan 0.000 0.581 306 V N 0.760 120.389 119.914 -0.475 0.000 2.453 306 V HA -0.197 3.925 4.120 0.004 0.000 0.247 306 V C 2.455 178.510 176.094 -0.065 0.000 1.048 306 V CA 1.325 63.448 62.300 -0.296 0.000 1.049 306 V CB -0.448 31.206 31.823 -0.281 0.000 0.672 306 V HN 0.628 nan 8.190 nan 0.000 0.457 307 V N -2.563 117.335 119.914 -0.026 0.000 2.788 307 V HA 0.083 4.205 4.120 0.004 0.000 0.241 307 V C 2.064 178.182 176.094 0.039 0.000 1.083 307 V CA 0.893 63.198 62.300 0.008 0.000 1.103 307 V CB -0.742 31.079 31.823 -0.003 0.000 0.800 307 V HN 0.304 nan 8.190 nan 0.000 0.476 308 D N 1.243 121.685 120.400 0.070 0.000 2.137 308 D HA -0.193 4.449 4.640 0.004 0.000 0.189 308 D C 1.906 178.195 176.300 -0.020 0.000 0.998 308 D CA 2.182 56.204 54.000 0.036 0.000 0.839 308 D CB -0.539 40.326 40.800 0.109 0.000 0.962 308 D HN 0.482 nan 8.370 nan 0.000 0.446 309 F N 0.115 120.033 119.950 -0.054 0.000 2.186 309 F HA -0.030 4.500 4.527 0.004 0.000 0.299 309 F C -0.651 175.122 175.800 -0.044 0.000 1.090 309 F CA 0.693 58.647 58.000 -0.076 0.000 1.307 309 F CB -1.345 37.587 39.000 -0.114 0.000 1.019 309 F HN 0.135 nan 8.300 nan 0.000 0.489 310 P HA -0.091 nan 4.420 nan 0.000 0.230 310 P C 1.484 178.798 177.300 0.024 0.000 1.158 310 P CA 1.374 64.511 63.100 0.061 0.000 0.769 310 P CB -0.081 31.645 31.700 0.044 0.000 0.807 311 M N -1.758 117.845 119.600 0.005 0.000 2.492 311 M HA 0.182 4.664 4.480 0.004 0.000 0.255 311 M C 0.706 176.984 176.300 -0.036 0.000 1.139 311 M CA -0.205 55.087 55.300 -0.014 0.000 1.096 311 M CB 0.100 32.692 32.600 -0.014 0.000 1.360 311 M HN -0.211 nan 8.290 nan 0.000 0.480 312 A N 1.691 124.468 122.820 -0.071 0.000 2.531 312 A HA 0.019 4.341 4.320 0.004 0.000 0.236 312 A C 0.345 177.899 177.584 -0.050 0.000 1.062 312 A CA 0.413 52.392 52.037 -0.098 0.000 0.760 312 A CB -0.067 18.817 19.000 -0.193 0.000 0.995 312 A HN 0.558 nan 8.150 nan 0.000 0.501 313 D N 0.023 120.399 120.400 -0.039 0.000 2.433 313 D HA 0.365 5.007 4.640 0.004 0.000 0.211 313 D C -0.187 176.104 176.300 -0.016 0.000 1.114 313 D CA -0.023 53.966 54.000 -0.019 0.000 0.837 313 D CB 0.138 40.932 40.800 -0.010 0.000 0.984 313 D HN 0.333 nan 8.370 nan 0.000 0.505 314 L N -0.267 120.940 121.223 -0.028 0.000 2.612 314 L HA 0.599 4.941 4.340 0.004 0.000 0.256 314 L C -2.460 174.388 176.870 -0.036 0.000 0.949 314 L CA -1.010 53.820 54.840 -0.017 0.000 0.867 314 L CB 2.275 44.334 42.059 0.000 0.000 1.417 314 L HN -0.019 nan 8.230 nan 0.000 0.414 315 L N 4.011 125.225 121.223 -0.016 0.000 2.441 315 L HA 0.698 5.040 4.340 0.004 0.000 0.270 315 L C -1.941 174.942 176.870 0.022 0.000 0.973 315 L CA -0.217 54.609 54.840 -0.022 0.000 0.842 315 L CB 1.612 43.665 42.059 -0.010 0.000 1.239 315 L HN 0.558 nan 8.230 nan 0.000 0.406 316 L N 6.206 127.450 121.223 0.036 0.000 2.282 316 L HA 0.576 4.919 4.340 0.004 0.000 0.288 316 L C -0.501 176.422 176.870 0.088 0.000 1.033 316 L CA 0.063 54.949 54.840 0.076 0.000 0.807 316 L CB 1.507 43.637 42.059 0.118 0.000 1.209 316 L HN 0.484 nan 8.230 nan 0.000 0.423 317 I N 5.213 125.838 120.570 0.092 0.000 2.382 317 I HA 0.437 4.609 4.170 0.004 0.000 0.286 317 I C -0.859 175.321 176.117 0.105 0.000 1.002 317 I CA -0.405 60.961 61.300 0.111 0.000 1.135 317 I CB 1.161 39.223 38.000 0.103 0.000 1.288 317 I HN 0.294 nan 8.210 nan 0.000 0.448 318 L N 5.597 126.889 121.223 0.116 0.000 2.376 318 L HA 0.563 4.905 4.340 0.004 0.000 0.275 318 L C 0.855 177.766 176.870 0.068 0.000 0.987 318 L CA -0.788 54.103 54.840 0.085 0.000 0.828 318 L CB 1.801 43.912 42.059 0.086 0.000 1.249 318 L HN 0.893 nan 8.230 nan 0.000 0.409 319 G N 1.465 110.293 108.800 0.047 0.000 2.356 319 G HA2 -0.262 3.700 3.960 0.004 0.000 0.296 319 G HA3 -0.262 3.700 3.960 0.004 0.000 0.296 319 G C 0.110 175.030 174.900 0.033 0.000 1.022 319 G CA 0.891 46.008 45.100 0.028 0.000 0.961 319 G HN 0.685 nan 8.290 nan 0.000 0.510 320 T N -1.439 113.149 114.554 0.056 0.000 2.881 320 T HA 0.616 4.968 4.350 0.004 0.000 0.290 320 T C 1.401 176.139 174.700 0.063 0.000 1.000 320 T CA 0.575 62.711 62.100 0.061 0.000 0.978 320 T CB 1.191 70.134 68.868 0.125 0.000 0.997 320 T HN 0.891 nan 8.240 nan 0.000 0.443 321 S N 4.271 119.995 115.700 0.041 0.000 2.562 321 S HA 0.136 4.608 4.470 0.004 0.000 0.221 321 S C 1.130 175.761 174.600 0.051 0.000 0.975 321 S CA -0.084 58.138 58.200 0.037 0.000 0.918 321 S CB -0.942 62.268 63.200 0.018 0.000 0.772 321 S HN 0.941 nan 8.310 nan 0.000 0.531 322 L N 0.316 121.587 121.223 0.079 0.000 3.597 322 L HA -0.235 4.107 4.340 0.004 0.000 0.440 322 L C 0.905 177.814 176.870 0.066 0.000 1.277 322 L CA 0.599 55.504 54.840 0.108 0.000 0.852 322 L CB -2.128 39.994 42.059 0.105 0.000 1.708 322 L HN 0.374 nan 8.230 nan 0.000 0.885 323 E N -0.962 119.267 120.200 0.048 0.000 2.201 323 E HA 0.126 4.478 4.350 0.004 0.000 0.193 323 E C 0.758 177.374 176.600 0.026 0.000 0.957 323 E CA 0.137 56.549 56.400 0.020 0.000 0.858 323 E CB 0.510 30.213 29.700 0.005 0.000 0.816 323 E HN 0.342 nan 8.360 nan 0.000 0.475 324 V N 2.704 122.646 119.914 0.047 0.000 2.775 324 V HA 0.041 4.163 4.120 0.004 0.000 0.299 324 V C 0.426 176.561 176.094 0.068 0.000 1.062 324 V CA -0.045 62.284 62.300 0.048 0.000 1.063 324 V CB 1.159 33.014 31.823 0.052 0.000 0.994 324 V HN 0.109 nan 8.190 nan 0.000 0.483 325 E N 5.041 125.260 120.200 0.031 0.000 2.250 325 E HA 0.376 4.728 4.350 0.004 0.000 0.269 325 E C -1.863 174.729 176.600 -0.013 0.000 1.018 325 E CA -1.808 54.605 56.400 0.021 0.000 0.873 325 E CB 1.258 30.951 29.700 -0.012 0.000 1.134 325 E HN 0.477 nan 8.360 nan 0.000 0.403 326 P HA 0.122 nan 4.420 nan 0.000 0.266 326 P C 1.019 178.383 177.300 0.106 0.000 1.381 326 P CA -0.060 63.044 63.100 0.007 0.000 0.940 326 P CB 0.048 31.720 31.700 -0.047 0.000 1.435 327 F N 2.661 122.637 119.950 0.043 0.000 2.015 327 F HA -0.281 4.248 4.527 0.004 0.000 0.297 327 F C 2.534 178.330 175.800 -0.007 0.000 1.141 327 F CA 2.381 60.430 58.000 0.081 0.000 1.192 327 F CB -0.969 38.097 39.000 0.111 0.000 0.957 327 F HN 0.025 nan 8.300 nan 0.000 0.491 328 A N 0.054 123.015 122.820 0.235 0.000 1.909 328 A HA -0.398 3.924 4.320 0.004 0.000 0.221 328 A C 2.296 179.860 177.584 -0.033 0.000 1.223 328 A CA 3.401 55.496 52.037 0.097 0.000 0.658 328 A CB -1.792 17.258 19.000 0.083 0.000 0.831 328 A HN 0.625 nan 8.150 nan 0.000 0.462 329 S N -0.185 115.482 115.700 -0.055 0.000 2.462 329 S HA -0.112 4.360 4.470 0.004 0.000 0.243 329 S C 1.734 176.204 174.600 -0.217 0.000 1.003 329 S CA 1.470 59.612 58.200 -0.097 0.000 0.970 329 S CB -0.792 62.357 63.200 -0.085 0.000 0.762 329 S HN 0.487 nan 8.310 nan 0.000 0.510 330 L N 1.952 122.954 121.223 -0.368 0.000 2.131 330 L HA -0.103 4.239 4.340 0.004 0.000 0.210 330 L C 3.111 179.706 176.870 -0.458 0.000 1.092 330 L CA 1.630 56.048 54.840 -0.703 0.000 0.759 330 L CB -1.365 40.042 42.059 -1.087 0.000 0.903 330 L HN 0.632 nan 8.230 nan 0.000 0.435 331 T N -3.605 110.833 114.554 -0.193 0.000 2.946 331 T HA -0.167 4.186 4.350 0.004 0.000 0.271 331 T C 1.348 176.046 174.700 -0.004 0.000 1.104 331 T CA 0.959 63.041 62.100 -0.029 0.000 1.114 331 T CB -0.191 68.686 68.868 0.015 0.000 0.867 331 T HN 0.338 nan 8.240 nan 0.000 0.513 332 E N 0.664 120.832 120.200 -0.053 0.000 2.463 332 E HA 0.363 4.715 4.350 0.004 0.000 0.193 332 E C 1.459 178.038 176.600 -0.034 0.000 1.041 332 E CA 0.337 56.729 56.400 -0.013 0.000 0.879 332 E CB 0.385 30.091 29.700 0.010 0.000 0.997 332 E HN 0.706 nan 8.360 nan 0.000 0.478 333 A N 1.130 123.904 122.820 -0.076 0.000 2.423 333 A HA 0.186 4.508 4.320 0.004 0.000 0.246 333 A C 0.934 178.578 177.584 0.099 0.000 1.278 333 A CA -0.258 51.753 52.037 -0.044 0.000 0.903 333 A CB -0.111 18.769 19.000 -0.200 0.000 0.997 333 A HN 0.059 nan 8.150 nan 0.000 0.510 334 V N -2.288 117.698 119.914 0.121 0.000 2.617 334 V HA 0.527 4.649 4.120 0.004 0.000 0.298 334 V C 0.124 176.251 176.094 0.054 0.000 1.048 334 V CA -1.381 60.985 62.300 0.111 0.000 0.964 334 V CB 0.677 32.560 31.823 0.101 0.000 1.004 334 V HN 0.429 nan 8.190 nan 0.000 0.466 335 R N 2.523 123.047 120.500 0.039 0.000 2.638 335 R HA 0.066 4.409 4.340 0.004 0.000 0.268 335 R C 1.802 178.111 176.300 0.016 0.000 1.006 335 R CA 0.674 56.786 56.100 0.021 0.000 1.088 335 R CB 0.358 30.666 30.300 0.014 0.000 0.950 335 R HN 1.082 nan 8.270 nan 0.000 0.419 336 S N 0.665 116.369 115.700 0.008 0.000 2.442 336 S HA -0.168 4.304 4.470 0.004 0.000 0.236 336 S C 1.654 176.257 174.600 0.005 0.000 1.007 336 S CA 1.312 59.515 58.200 0.005 0.000 0.965 336 S CB -0.158 63.040 63.200 -0.004 0.000 0.773 336 S HN 0.694 nan 8.310 nan 0.000 0.504 337 S N 1.121 116.824 115.700 0.004 0.000 2.402 337 S HA 0.079 4.551 4.470 0.004 0.000 0.229 337 S C 0.785 175.387 174.600 0.004 0.000 1.021 337 S CA 0.373 58.575 58.200 0.003 0.000 0.974 337 S CB -0.972 62.229 63.200 0.001 0.000 0.800 337 S HN 0.370 nan 8.310 nan 0.000 0.484 338 V N 4.797 124.715 119.914 0.007 0.000 2.540 338 V HA 0.169 4.291 4.120 0.004 0.000 0.297 338 V C -2.202 173.897 176.094 0.009 0.000 1.024 338 V CA -1.448 60.856 62.300 0.006 0.000 1.105 338 V CB 0.014 31.841 31.823 0.006 0.000 0.938 338 V HN 0.241 nan 8.190 nan 0.000 0.482 339 P HA 0.238 nan 4.420 nan 0.000 0.268 339 P C -0.508 176.802 177.300 0.016 0.000 1.204 339 P CA -0.003 63.103 63.100 0.010 0.000 0.768 339 P CB 0.430 32.133 31.700 0.006 0.000 0.842 340 R N 2.441 122.954 120.500 0.022 0.000 2.343 340 R HA 0.507 4.849 4.340 0.004 0.000 0.320 340 R C -0.941 175.378 176.300 0.031 0.000 0.956 340 R CA -1.008 55.110 56.100 0.030 0.000 0.836 340 R CB 1.128 31.452 30.300 0.040 0.000 1.151 340 R HN 0.348 nan 8.270 nan 0.000 0.450 341 L N 5.228 126.472 121.223 0.035 0.000 2.294 341 L HA 0.387 4.730 4.340 0.004 0.000 0.283 341 L C -1.405 175.492 176.870 0.046 0.000 1.015 341 L CA -0.840 54.022 54.840 0.036 0.000 0.831 341 L CB 1.294 43.374 42.059 0.034 0.000 1.217 341 L HN 0.484 nan 8.230 nan 0.000 0.420 342 L N 6.674 127.922 121.223 0.042 0.000 2.307 342 L HA 0.650 4.992 4.340 0.004 0.000 0.284 342 L C -1.123 175.771 176.870 0.039 0.000 1.023 342 L CA 0.017 54.886 54.840 0.048 0.000 0.810 342 L CB 1.162 43.251 42.059 0.050 0.000 1.231 342 L HN 0.551 nan 8.230 nan 0.000 0.423 343 I N 5.418 126.014 120.570 0.043 0.000 2.466 343 I HA 0.486 4.658 4.170 0.004 0.000 0.279 343 I C -0.759 175.376 176.117 0.031 0.000 1.033 343 I CA -0.356 60.961 61.300 0.030 0.000 1.123 343 I CB 1.254 39.268 38.000 0.023 0.000 1.237 343 I HN 0.784 nan 8.210 nan 0.000 0.460 344 N N 3.334 122.049 118.700 0.027 0.000 3.521 344 N HA 0.237 4.979 4.740 0.004 0.000 0.228 344 N C 0.394 175.918 175.510 0.023 0.000 1.328 344 N CA -0.669 52.397 53.050 0.026 0.000 0.907 344 N CB 1.561 40.069 38.487 0.035 0.000 1.487 344 N HN 0.247 nan 8.380 nan 0.000 0.503 345 R N 0.111 120.623 120.500 0.019 0.000 2.261 345 R HA -0.040 4.302 4.340 0.004 0.000 0.236 345 R C -0.593 175.718 176.300 0.020 0.000 1.141 345 R CA 1.561 57.672 56.100 0.018 0.000 1.001 345 R CB -0.942 29.366 30.300 0.013 0.000 0.866 345 R HN 0.757 nan 8.270 nan 0.000 0.468 346 D N -2.299 118.115 120.400 0.023 0.000 2.755 346 D HA 0.082 4.725 4.640 0.004 0.000 0.277 346 D C -1.248 175.071 176.300 0.030 0.000 1.261 346 D CA -0.842 53.173 54.000 0.024 0.000 0.759 346 D CB 0.134 40.947 40.800 0.022 0.000 1.279 346 D HN -0.226 nan 8.370 nan 0.000 0.420 347 L N 0.792 122.034 121.223 0.032 0.000 2.410 347 L HA 0.510 4.853 4.340 0.004 0.000 0.273 347 L C -0.304 176.593 176.870 0.045 0.000 1.144 347 L CA 0.103 54.967 54.840 0.040 0.000 0.863 347 L CB 0.516 42.598 42.059 0.039 0.000 1.140 347 L HN 0.531 nan 8.230 nan 0.000 0.463 348 V N 2.687 122.631 119.914 0.051 0.000 3.078 348 V HA 0.999 5.121 4.120 0.004 0.000 0.311 348 V C 0.641 176.770 176.094 0.058 0.000 1.138 348 V CA -0.277 62.053 62.300 0.050 0.000 1.007 348 V CB 0.713 32.562 31.823 0.043 0.000 1.045 348 V HN 1.078 nan 8.190 nan 0.000 0.432 349 G N 2.510 111.336 108.800 0.043 0.000 2.632 349 G HA2 -0.239 3.723 3.960 0.004 0.000 0.322 349 G HA3 -0.239 3.723 3.960 0.004 0.000 0.322 349 G C -1.056 173.887 174.900 0.071 0.000 1.326 349 G CA 0.873 45.992 45.100 0.032 0.000 0.986 349 G HN 0.814 nan 8.290 nan 0.000 0.541 350 P HA -0.019 nan 4.420 nan 0.000 0.217 350 P C 2.166 179.554 177.300 0.147 0.000 1.148 350 P CA 1.406 64.579 63.100 0.121 0.000 0.828 350 P CB -0.119 31.642 31.700 0.101 0.000 0.783 351 L N -1.889 119.400 121.223 0.110 0.000 2.291 351 L HA -0.024 4.318 4.340 0.004 0.000 0.214 351 L C 2.158 179.083 176.870 0.093 0.000 1.120 351 L CA 1.070 55.967 54.840 0.096 0.000 0.799 351 L CB -0.579 41.525 42.059 0.075 0.000 0.925 351 L HN -0.053 nan 8.230 nan 0.000 0.446 352 A N -1.926 120.961 122.820 0.110 0.000 2.220 352 A HA -0.086 4.236 4.320 0.004 0.000 0.211 352 A C 1.915 179.591 177.584 0.153 0.000 1.176 352 A CA -0.193 51.909 52.037 0.108 0.000 0.834 352 A CB -0.290 18.772 19.000 0.103 0.000 0.868 352 A HN 0.597 nan 8.150 nan 0.000 0.488 353 W N -0.282 120.971 121.300 -0.078 0.000 2.728 353 W HA 0.162 4.822 4.660 0.000 0.000 0.270 353 W C -0.194 176.218 176.519 -0.179 0.000 1.150 353 W CA 0.848 58.084 57.345 -0.180 0.000 1.518 353 W CB 0.303 29.576 29.460 -0.311 0.000 1.069 353 W HN 0.428 nan 8.180 nan 0.000 0.590 354 H N 0.630 119.763 119.070 0.106 0.000 2.360 354 H HA 0.265 4.822 4.556 0.003 0.000 0.233 354 H C -2.352 172.979 175.328 0.005 0.000 1.473 354 H CA -1.955 54.091 56.048 -0.003 0.000 1.352 354 H CB 0.511 30.317 29.762 0.074 0.000 1.493 354 H HN -0.278 nan 8.280 nan 0.000 0.533 355 P HA 0.033 nan 4.420 nan 0.000 0.268 355 P C -0.154 177.169 177.300 0.038 0.000 1.204 355 P CA 0.191 63.322 63.100 0.051 0.000 0.768 355 P CB 0.891 32.599 31.700 0.014 0.000 0.842 356 R N 1.082 121.602 120.500 0.033 0.000 2.732 356 R HA 0.275 4.617 4.340 0.004 0.000 0.278 356 R C 1.477 177.783 176.300 0.010 0.000 0.976 356 R CA -0.491 55.619 56.100 0.017 0.000 0.963 356 R CB 1.147 31.459 30.300 0.020 0.000 1.150 356 R HN 0.471 nan 8.270 nan 0.000 0.478 357 S N 1.258 116.959 115.700 0.002 0.000 2.440 357 S HA -0.123 4.349 4.470 0.004 0.000 0.238 357 S C 0.925 175.526 174.600 0.002 0.000 1.010 357 S CA 0.867 59.067 58.200 -0.001 0.000 0.972 357 S CB 0.087 63.284 63.200 -0.005 0.000 0.774 357 S HN 0.499 nan 8.310 nan 0.000 0.501 358 R N 1.368 121.871 120.500 0.005 0.000 2.652 358 R HA 0.375 4.718 4.340 0.004 0.000 0.372 358 R C -1.170 175.136 176.300 0.011 0.000 1.104 358 R CA -0.279 55.824 56.100 0.006 0.000 1.072 358 R CB -0.333 29.970 30.300 0.005 0.000 1.367 358 R HN 0.402 nan 8.270 nan 0.000 0.577 359 D N 0.830 121.238 120.400 0.014 0.000 2.304 359 D HA 0.270 4.913 4.640 0.004 0.000 0.247 359 D C -0.090 176.218 176.300 0.014 0.000 1.089 359 D CA -0.191 53.821 54.000 0.019 0.000 0.910 359 D CB 2.144 42.961 40.800 0.027 0.000 1.199 359 D HN -0.260 nan 8.370 nan 0.000 0.426 360 V N 0.633 120.556 119.914 0.016 0.000 2.656 360 V HA 0.702 4.824 4.120 0.004 0.000 0.307 360 V C -0.465 175.638 176.094 0.015 0.000 1.051 360 V CA -0.911 61.396 62.300 0.011 0.000 0.893 360 V CB 1.891 33.716 31.823 0.004 0.000 0.999 360 V HN 0.681 nan 8.190 nan 0.000 0.426 361 A N 3.226 126.054 122.820 0.013 0.000 2.363 361 A HA 0.678 5.000 4.320 0.004 0.000 0.296 361 A C -0.548 177.043 177.584 0.012 0.000 1.237 361 A CA -0.569 51.478 52.037 0.017 0.000 0.773 361 A CB 1.204 20.217 19.000 0.022 0.000 1.153 361 A HN 0.711 nan 8.150 nan 0.000 0.473 362 Q N 2.998 122.804 119.800 0.010 0.000 2.553 362 Q HA 0.403 4.745 4.340 0.004 0.000 0.221 362 Q C -0.781 175.227 176.000 0.013 0.000 1.219 362 Q CA 0.185 55.992 55.803 0.006 0.000 0.955 362 Q CB -0.463 28.273 28.738 -0.003 0.000 1.399 362 Q HN 0.716 nan 8.270 nan 0.000 0.551 363 L N 2.369 123.601 121.223 0.015 0.000 2.439 363 L HA 0.562 4.904 4.340 0.004 0.000 0.269 363 L C 0.978 177.862 176.870 0.024 0.000 1.179 363 L CA 0.842 55.693 54.840 0.019 0.000 0.828 363 L CB 0.517 42.587 42.059 0.018 0.000 1.106 363 L HN 0.864 nan 8.230 nan 0.000 0.467 364 G N 2.495 111.312 108.800 0.027 0.000 2.265 364 G HA2 -0.153 3.809 3.960 0.004 0.000 0.246 364 G HA3 -0.153 3.809 3.960 0.004 0.000 0.246 364 G C -1.321 173.600 174.900 0.036 0.000 1.299 364 G CA -0.574 44.549 45.100 0.038 0.000 1.117 364 G HN 0.607 nan 8.290 nan 0.000 0.485 365 D N -0.217 120.217 120.400 0.057 0.000 2.424 365 D HA 0.389 5.031 4.640 0.004 0.000 0.244 365 D C 1.809 178.100 176.300 -0.014 0.000 1.134 365 D CA 0.554 54.556 54.000 0.004 0.000 0.881 365 D CB 1.485 42.262 40.800 -0.038 0.000 1.191 365 D HN 0.522 nan 8.370 nan 0.000 0.445 366 V N 3.864 123.756 119.914 -0.036 0.000 2.261 366 V HA -0.220 3.902 4.120 0.004 0.000 0.246 366 V C 2.490 178.558 176.094 -0.043 0.000 1.047 366 V CA 1.254 63.538 62.300 -0.026 0.000 1.015 366 V CB -0.694 31.118 31.823 -0.018 0.000 0.642 366 V HN 0.572 nan 8.190 nan 0.000 0.446 367 V N 0.210 120.072 119.914 -0.086 0.000 2.250 367 V HA -0.389 3.733 4.120 0.004 0.000 0.250 367 V C 2.342 178.412 176.094 -0.040 0.000 1.060 367 V CA 2.758 65.005 62.300 -0.087 0.000 1.030 367 V CB -0.959 30.782 31.823 -0.135 0.000 0.643 367 V HN 0.673 nan 8.190 nan 0.000 0.445 368 H N -0.423 118.642 119.070 -0.009 0.000 2.290 368 H HA -0.110 4.448 4.556 0.003 0.000 0.298 368 H C 2.373 177.677 175.328 -0.039 0.000 1.087 368 H CA 1.080 57.117 56.048 -0.019 0.000 1.291 368 H CB -0.599 29.156 29.762 -0.011 0.000 1.369 368 H HN 0.510 nan 8.280 nan 0.000 0.492 369 G N 0.464 109.316 108.800 0.088 0.000 2.513 369 G HA2 -0.295 3.667 3.960 0.004 0.000 0.219 369 G HA3 -0.295 3.667 3.960 0.004 0.000 0.219 369 G C 1.809 176.679 174.900 -0.050 0.000 1.160 369 G CA 1.540 46.648 45.100 0.013 0.000 0.767 369 G HN 0.251 nan 8.290 nan 0.000 0.571 370 V N 0.662 120.533 119.914 -0.071 0.000 2.307 370 V HA -0.147 3.975 4.120 0.004 0.000 0.245 370 V C 2.624 178.595 176.094 -0.204 0.000 1.045 370 V CA 2.233 64.421 62.300 -0.188 0.000 1.024 370 V CB -0.621 31.119 31.823 -0.139 0.000 0.651 370 V HN 0.473 nan 8.190 nan 0.000 0.449 371 E N 0.459 120.616 120.200 -0.070 0.000 2.204 371 E HA -0.160 4.192 4.350 0.004 0.000 0.195 371 E C 2.333 178.901 176.600 -0.054 0.000 0.990 371 E CA 1.464 57.844 56.400 -0.033 0.000 0.821 371 E CB -0.182 29.549 29.700 0.051 0.000 0.750 371 E HN 0.596 nan 8.360 nan 0.000 0.477 372 S N 1.059 116.725 115.700 -0.056 0.000 2.368 372 S HA -0.143 4.329 4.470 0.004 0.000 0.224 372 S C 1.880 176.414 174.600 -0.110 0.000 1.029 372 S CA 0.622 58.783 58.200 -0.066 0.000 0.988 372 S CB -0.209 62.961 63.200 -0.050 0.000 0.838 372 S HN 0.131 nan 8.310 nan 0.000 0.462 373 L N 2.248 123.370 121.223 -0.168 0.000 2.017 373 L HA -0.025 4.317 4.340 0.004 0.000 0.208 373 L C 2.272 178.991 176.870 -0.250 0.000 1.073 373 L CA 1.592 56.295 54.840 -0.228 0.000 0.745 373 L CB -0.943 40.916 42.059 -0.333 0.000 0.894 373 L HN 0.151 nan 8.230 nan 0.000 0.432 374 V N -0.352 119.412 119.914 -0.249 0.000 2.407 374 V HA -0.271 3.851 4.120 0.004 0.000 0.248 374 V C 2.611 178.675 176.094 -0.050 0.000 1.055 374 V CA 1.731 63.965 62.300 -0.110 0.000 1.049 374 V CB -0.556 31.275 31.823 0.013 0.000 0.662 374 V HN 0.542 nan 8.190 nan 0.000 0.455 375 E N 0.555 120.721 120.200 -0.056 0.000 2.051 375 E HA -0.204 4.148 4.350 0.004 0.000 0.192 375 E C 1.992 178.553 176.600 -0.065 0.000 0.991 375 E CA 1.564 57.944 56.400 -0.034 0.000 0.799 375 E CB -0.379 29.304 29.700 -0.028 0.000 0.748 375 E HN 0.569 nan 8.360 nan 0.000 0.449 376 L N 0.043 121.205 121.223 -0.101 0.000 2.275 376 L HA -0.086 4.256 4.340 0.004 0.000 0.215 376 L C 2.230 178.999 176.870 -0.167 0.000 1.119 376 L CA 0.526 55.298 54.840 -0.113 0.000 0.790 376 L CB -0.181 41.812 42.059 -0.110 0.000 0.919 376 L HN 0.214 nan 8.230 nan 0.000 0.443 377 L N -0.664 120.400 121.223 -0.265 0.000 2.341 377 L HA 0.115 4.457 4.340 0.004 0.000 0.214 377 L C 1.329 177.987 176.870 -0.352 0.000 1.115 377 L CA 0.620 55.169 54.840 -0.485 0.000 0.820 377 L CB -0.235 41.232 42.059 -0.988 0.000 0.944 377 L HN 0.446 nan 8.230 nan 0.000 0.452 378 G N -1.451 107.279 108.800 -0.118 0.000 2.204 378 G HA2 -0.240 3.723 3.960 0.004 0.000 0.244 378 G HA3 -0.240 3.723 3.960 0.004 0.000 0.244 378 G C -0.055 175.035 174.900 0.317 0.000 1.062 378 G CA -0.059 45.082 45.100 0.068 0.000 0.798 378 G HN 0.315 nan 8.290 nan 0.000 0.496 379 W N -0.452 120.877 121.300 0.048 0.000 2.870 379 W HA 0.303 4.965 4.660 0.004 0.000 0.358 379 W C 1.876 178.430 176.519 0.059 0.000 1.043 379 W CA 0.418 57.802 57.345 0.066 0.000 1.692 379 W CB -0.681 28.847 29.460 0.113 0.000 1.100 379 W HN 0.202 nan 8.180 nan 0.000 0.557 380 T N 0.801 115.500 114.554 0.242 0.000 2.624 380 T HA -0.272 4.080 4.350 0.004 0.000 0.268 380 T C 1.631 176.404 174.700 0.121 0.000 1.041 380 T CA 2.301 64.493 62.100 0.152 0.000 1.159 380 T CB 0.016 68.941 68.868 0.095 0.000 0.863 380 T HN -0.066 nan 8.240 nan 0.000 0.434 381 E N 1.033 121.297 120.200 0.106 0.000 2.038 381 E HA -0.132 4.220 4.350 0.004 0.000 0.195 381 E C 2.150 178.783 176.600 0.054 0.000 1.000 381 E CA 1.567 58.008 56.400 0.069 0.000 0.803 381 E CB -0.400 29.336 29.700 0.060 0.000 0.750 381 E HN 0.579 nan 8.360 nan 0.000 0.448 382 E N -0.835 119.399 120.200 0.058 0.000 2.130 382 E HA -0.255 4.098 4.350 0.004 0.000 0.196 382 E C 2.002 178.608 176.600 0.009 0.000 0.998 382 E CA 1.695 58.097 56.400 0.003 0.000 0.806 382 E CB -0.182 29.480 29.700 -0.063 0.000 0.738 382 E HN 0.260 nan 8.360 nan 0.000 0.459 383 M N 0.209 119.850 119.600 0.067 0.000 2.099 383 M HA -0.128 4.355 4.480 0.004 0.000 0.262 383 M C 2.191 178.509 176.300 0.031 0.000 1.067 383 M CA 1.656 57.007 55.300 0.084 0.000 1.124 383 M CB -0.097 32.602 32.600 0.164 0.000 1.353 383 M HN -0.072 nan 8.290 nan 0.000 0.410 384 R N 0.290 120.809 120.500 0.032 0.000 2.113 384 R HA -0.213 4.129 4.340 0.004 0.000 0.244 384 R C 1.552 177.836 176.300 -0.027 0.000 1.142 384 R CA 2.518 58.620 56.100 0.004 0.000 0.953 384 R CB -0.728 29.581 30.300 0.016 0.000 0.860 384 R HN 0.518 nan 8.270 nan 0.000 0.438 385 D N 0.341 120.729 120.400 -0.021 0.000 2.178 385 D HA -0.159 4.483 4.640 0.004 0.000 0.202 385 D C 1.947 178.212 176.300 -0.058 0.000 0.974 385 D CA 0.876 54.856 54.000 -0.033 0.000 0.841 385 D CB -0.092 40.694 40.800 -0.023 0.000 0.953 385 D HN 0.232 nan 8.370 nan 0.000 0.478 386 L N 1.167 122.351 121.223 -0.066 0.000 1.988 386 L HA -0.139 4.203 4.340 0.004 0.000 0.207 386 L C 2.252 178.984 176.870 -0.230 0.000 1.071 386 L CA 1.292 56.073 54.840 -0.099 0.000 0.744 386 L CB -0.445 41.585 42.059 -0.048 0.000 0.893 386 L HN -0.187 nan 8.230 nan 0.000 0.433 387 V N -0.163 119.573 119.914 -0.296 0.000 3.140 387 V HA -0.212 3.910 4.120 0.004 0.000 0.269 387 V C 2.324 178.270 176.094 -0.246 0.000 1.149 387 V CA 1.203 63.238 62.300 -0.441 0.000 1.162 387 V CB -0.685 30.970 31.823 -0.280 0.000 0.756 387 V HN 0.549 nan 8.190 nan 0.000 0.523 388 Q N -0.627 119.084 119.800 -0.150 0.000 2.394 388 Q HA 0.115 4.458 4.340 0.004 0.000 0.218 388 Q C 2.368 178.326 176.000 -0.069 0.000 0.907 388 Q CA 0.584 56.334 55.803 -0.087 0.000 0.919 388 Q CB 0.098 28.804 28.738 -0.054 0.000 1.051 388 Q HN 0.540 nan 8.270 nan 0.000 0.538 389 R N 0.400 120.857 120.500 -0.071 0.000 2.083 389 R HA -0.132 4.210 4.340 0.004 0.000 0.237 389 R C 1.959 178.230 176.300 -0.048 0.000 1.137 389 R CA 1.465 57.536 56.100 -0.047 0.000 0.951 389 R CB 0.134 30.413 30.300 -0.036 0.000 0.851 389 R HN 0.153 nan 8.270 nan 0.000 0.434 390 E N -0.743 119.399 120.200 -0.097 0.000 2.099 390 E HA -0.057 4.296 4.350 0.004 0.000 0.191 390 E C 2.139 178.731 176.600 -0.014 0.000 0.962 390 E CA 1.601 57.971 56.400 -0.049 0.000 0.826 390 E CB -0.150 29.487 29.700 -0.105 0.000 0.788 390 E HN 0.423 nan 8.360 nan 0.000 0.461 391 T N -1.089 113.421 114.554 -0.073 0.000 2.881 391 T HA -0.086 4.266 4.350 0.004 0.000 0.270 391 T C 2.063 176.759 174.700 -0.006 0.000 1.068 391 T CA 1.360 63.453 62.100 -0.012 0.000 1.131 391 T CB -0.672 68.179 68.868 -0.028 0.000 0.871 391 T HN 0.139 nan 8.240 nan 0.000 0.479 392 G N 2.204 110.991 108.800 -0.022 0.000 2.599 392 G HA2 -0.312 3.650 3.960 0.004 0.000 0.219 392 G HA3 -0.312 3.650 3.960 0.004 0.000 0.219 392 G C 1.666 176.569 174.900 0.004 0.000 1.193 392 G CA 1.187 46.281 45.100 -0.010 0.000 0.778 392 G HN 0.595 nan 8.290 nan 0.000 0.589 393 K N -0.249 120.158 120.400 0.012 0.000 2.057 393 K HA 0.165 4.488 4.320 0.004 0.000 0.206 393 K C 1.520 178.137 176.600 0.028 0.000 1.050 393 K CA -0.031 56.270 56.287 0.022 0.000 0.935 393 K CB -0.234 32.285 32.500 0.032 0.000 0.715 393 K HN 0.232 nan 8.250 nan 0.000 0.439 394 L N 0.000 121.246 121.223 0.038 0.000 2.949 394 L HA 0.000 4.342 4.340 0.004 0.000 0.249 394 L CA 0.000 54.865 54.840 0.042 0.000 0.813 394 L CB 0.000 42.097 42.059 0.064 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502