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 3l60_1_A DATA FIRST_RESID 165 DATA SEQUENCE PDVRPVHGVH ARMAEKMTLS HKEIPTAKAS VEVICAELLR LRDRFVSAAP DATA SEQUENCE EITPFALTLR LLVIALKHNV ILNSTWVDSG EGPQVHVHRG VHLGFGAATE DATA SEQUENCE RGLLVPVVTD AQDKNTRELA SRVAELITGA REGTLTPAEL RGSTFTVSNF DATA SEQUENCE GALGVDDGVP VINHPEAAIL GLGAIKPRPV VVGGEVVARP TMTLTCVFDH DATA SEQUENCE RVVDGAQVAQ FMCELRDLIE SPETALLDL 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 165 P HA 0.000 nan 4.420 nan 0.000 0.216 165 P C 0.000 177.296 177.300 -0.006 0.000 1.155 165 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 165 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 166 D N 0.782 121.179 120.400 -0.005 0.000 2.363 166 D HA 0.223 4.863 4.640 0.001 0.000 0.263 166 D C -0.495 175.801 176.300 -0.008 0.000 1.258 166 D CA 0.234 54.231 54.000 -0.004 0.000 0.907 166 D CB 0.498 41.297 40.800 -0.000 0.000 1.107 166 D HN 0.136 nan 8.370 nan 0.000 0.495 167 V N 6.510 126.418 119.914 -0.010 0.000 2.385 167 V HA 0.305 4.426 4.120 0.001 0.000 0.269 167 V C 0.641 176.722 176.094 -0.022 0.000 1.043 167 V CA -0.509 61.779 62.300 -0.019 0.000 0.906 167 V CB 0.737 32.548 31.823 -0.019 0.000 0.995 167 V HN 0.414 nan 8.190 nan 0.000 0.467 168 R N 5.112 125.590 120.500 -0.036 0.000 2.288 168 R HA 0.489 4.830 4.340 0.001 0.000 0.326 168 R C -2.522 173.717 176.300 -0.100 0.000 0.959 168 R CA -1.605 54.469 56.100 -0.044 0.000 0.834 168 R CB 1.244 31.527 30.300 -0.028 0.000 1.157 168 R HN 0.499 nan 8.270 nan 0.000 0.470 169 P HA 0.073 nan 4.420 nan 0.000 0.271 169 P C -0.686 176.375 177.300 -0.398 0.000 1.218 169 P CA -0.415 62.548 63.100 -0.228 0.000 0.780 169 P CB 0.776 32.391 31.700 -0.141 0.000 0.901 170 V N 4.303 123.898 119.914 -0.532 0.000 2.394 170 V HA 0.334 4.455 4.120 0.001 0.000 0.282 170 V C 0.182 175.909 176.094 -0.611 0.000 1.031 170 V CA -0.327 61.651 62.300 -0.536 0.000 0.881 170 V CB 0.511 32.018 31.823 -0.527 0.000 0.982 170 V HN 0.629 nan 8.190 nan 0.000 0.451 171 H N 1.995 121.031 119.070 -0.057 0.000 2.941 171 H HA 0.674 5.230 4.556 0.000 0.000 0.344 171 H C 0.687 176.032 175.328 0.028 0.000 1.235 171 H CA 0.096 56.136 56.048 -0.012 0.000 1.149 171 H CB 1.817 31.575 29.762 -0.006 0.000 1.885 171 H HN 0.834 nan 8.280 nan 0.000 0.558 172 G N -0.125 108.779 108.800 0.174 0.000 2.596 172 G HA2 -0.373 3.587 3.960 0.001 0.000 0.304 172 G HA3 -0.373 3.587 3.960 0.001 0.000 0.304 172 G C 1.178 176.132 174.900 0.090 0.000 1.189 172 G CA 0.943 46.107 45.100 0.107 0.000 0.986 172 G HN 0.453 nan 8.290 nan 0.000 0.548 173 V N 0.565 120.528 119.914 0.083 0.000 2.427 173 V HA -0.107 4.013 4.120 0.001 0.000 0.248 173 V C 2.297 178.450 176.094 0.097 0.000 1.051 173 V CA 2.956 65.295 62.300 0.064 0.000 1.048 173 V CB -0.847 30.997 31.823 0.035 0.000 0.666 173 V HN 0.707 nan 8.190 nan 0.000 0.456 174 H N 0.024 119.102 119.070 0.014 0.000 2.321 174 H HA -0.153 4.403 4.556 0.001 0.000 0.300 174 H C 2.289 177.613 175.328 -0.007 0.000 1.087 174 H CA 1.402 57.450 56.048 0.001 0.000 1.319 174 H CB 0.079 29.838 29.762 -0.005 0.000 1.379 174 H HN 0.421 nan 8.280 nan 0.000 0.501 175 A N 0.809 123.711 122.820 0.136 0.000 1.865 175 A HA -0.244 4.077 4.320 0.001 0.000 0.217 175 A C 2.595 180.212 177.584 0.055 0.000 1.191 175 A CA 2.437 54.499 52.037 0.041 0.000 0.623 175 A CB -1.352 17.662 19.000 0.022 0.000 0.826 175 A HN 0.603 nan 8.150 nan 0.000 0.444 176 R N -0.500 120.035 120.500 0.059 0.000 2.083 176 R HA -0.118 4.222 4.340 0.001 0.000 0.237 176 R C 2.287 178.614 176.300 0.045 0.000 1.137 176 R CA 2.252 58.378 56.100 0.044 0.000 0.951 176 R CB -1.365 28.957 30.300 0.037 0.000 0.851 176 R HN 0.755 nan 8.270 nan 0.000 0.434 177 M N 0.090 119.723 119.600 0.055 0.000 2.163 177 M HA -0.200 4.280 4.480 0.001 0.000 0.258 177 M C 2.598 178.930 176.300 0.055 0.000 1.071 177 M CA 2.685 58.011 55.300 0.044 0.000 1.093 177 M CB -0.413 32.200 32.600 0.023 0.000 1.285 177 M HN 0.462 nan 8.290 nan 0.000 0.420 178 A N -0.139 122.738 122.820 0.095 0.000 1.927 178 A HA -0.276 4.044 4.320 0.001 0.000 0.220 178 A C 1.817 179.418 177.584 0.029 0.000 1.185 178 A CA 2.387 54.466 52.037 0.069 0.000 0.639 178 A CB -1.038 18.004 19.000 0.070 0.000 0.820 178 A HN 0.766 nan 8.150 nan 0.000 0.451 179 E N -0.537 119.678 120.200 0.024 0.000 2.047 179 E HA -0.156 4.194 4.350 0.001 0.000 0.191 179 E C 2.159 178.762 176.600 0.004 0.000 0.987 179 E CA 1.364 57.769 56.400 0.009 0.000 0.799 179 E CB -0.096 29.610 29.700 0.009 0.000 0.752 179 E HN 0.577 nan 8.360 nan 0.000 0.449 180 K N -0.062 120.348 120.400 0.016 0.000 2.097 180 K HA -0.100 4.220 4.320 0.001 0.000 0.205 180 K C 2.115 178.729 176.600 0.023 0.000 1.050 180 K CA 0.955 57.254 56.287 0.021 0.000 0.938 180 K CB -0.041 32.480 32.500 0.035 0.000 0.718 180 K HN 0.136 nan 8.250 nan 0.000 0.442 181 M N 0.569 120.184 119.600 0.025 0.000 2.086 181 M HA -0.117 4.363 4.480 0.001 0.000 0.261 181 M C 2.195 178.516 176.300 0.036 0.000 1.067 181 M CA 1.779 57.095 55.300 0.027 0.000 1.116 181 M CB -1.383 31.225 32.600 0.013 0.000 1.348 181 M HN 0.102 nan 8.290 nan 0.000 0.407 182 T N 1.370 115.938 114.554 0.023 0.000 2.746 182 T HA -0.126 4.224 4.350 0.001 0.000 0.267 182 T C 1.874 176.587 174.700 0.022 0.000 1.039 182 T CA 1.118 63.241 62.100 0.038 0.000 1.142 182 T CB -0.425 68.452 68.868 0.015 0.000 0.866 182 T HN 0.212 nan 8.240 nan 0.000 0.444 183 L N 1.187 122.385 121.223 -0.041 0.000 1.994 183 L HA -0.020 4.320 4.340 0.001 0.000 0.208 183 L C 2.645 179.426 176.870 -0.149 0.000 1.071 183 L CA 1.894 56.641 54.840 -0.155 0.000 0.745 183 L CB -1.147 40.761 42.059 -0.252 0.000 0.892 183 L HN 0.195 nan 8.230 nan 0.000 0.431 184 S N -1.506 114.174 115.700 -0.033 0.000 2.353 184 S HA -0.332 4.138 4.470 0.001 0.000 0.222 184 S C 2.204 176.847 174.600 0.072 0.000 1.035 184 S CA 1.603 59.847 58.200 0.073 0.000 1.025 184 S CB -0.580 62.683 63.200 0.105 0.000 0.902 184 S HN 0.802 nan 8.310 nan 0.000 0.440 185 H N 1.412 120.474 119.070 -0.015 0.000 2.319 185 H HA -0.082 4.474 4.556 0.000 0.000 0.297 185 H C 2.235 177.547 175.328 -0.026 0.000 1.097 185 H CA 3.067 59.103 56.048 -0.020 0.000 1.285 185 H CB -0.714 29.035 29.762 -0.022 0.000 1.368 185 H HN 0.423 nan 8.280 nan 0.000 0.495 186 K N 0.930 121.254 120.400 -0.126 0.000 2.025 186 K HA -0.049 4.271 4.320 0.001 0.000 0.207 186 K C 2.230 178.742 176.600 -0.146 0.000 1.049 186 K CA 1.662 57.838 56.287 -0.185 0.000 0.933 186 K CB -0.391 32.060 32.500 -0.082 0.000 0.714 186 K HN 0.485 nan 8.250 nan 0.000 0.438 187 E N -0.369 119.785 120.200 -0.076 0.000 2.122 187 E HA 0.143 4.493 4.350 0.001 0.000 0.190 187 E C 0.496 177.072 176.600 -0.040 0.000 0.977 187 E CA 0.253 56.641 56.400 -0.021 0.000 0.820 187 E CB 0.151 29.903 29.700 0.086 0.000 0.770 187 E HN 0.635 nan 8.360 nan 0.000 0.462 188 I N 3.847 124.400 120.570 -0.029 0.000 2.304 188 I HA 0.163 4.333 4.170 0.001 0.000 0.291 188 I C -2.273 173.785 176.117 -0.098 0.000 1.018 188 I CA -2.085 59.185 61.300 -0.050 0.000 1.260 188 I CB 1.004 39.012 38.000 0.013 0.000 1.390 188 I HN -0.274 nan 8.210 nan 0.000 0.475 189 P HA 0.130 nan 4.420 nan 0.000 0.280 189 P C -0.194 177.030 177.300 -0.127 0.000 1.300 189 P CA -0.192 62.828 63.100 -0.135 0.000 0.785 189 P CB 0.345 31.949 31.700 -0.161 0.000 0.874 190 T N 0.736 115.214 114.554 -0.128 0.000 2.934 190 T HA 0.811 5.161 4.350 0.001 0.000 0.283 190 T C -0.149 174.389 174.700 -0.269 0.000 1.005 190 T CA -0.788 61.196 62.100 -0.193 0.000 1.041 190 T CB 1.704 70.495 68.868 -0.130 0.000 1.042 190 T HN 0.350 nan 8.240 nan 0.000 0.505 191 A N 1.413 123.890 122.820 -0.571 0.000 2.532 191 A HA 0.881 5.201 4.320 0.001 0.000 0.290 191 A C -1.218 176.031 177.584 -0.559 0.000 1.143 191 A CA -1.182 50.519 52.037 -0.559 0.000 0.728 191 A CB 1.509 20.172 19.000 -0.562 0.000 1.317 191 A HN 0.781 nan 8.150 nan 0.000 0.414 192 K N -0.465 119.854 120.400 -0.135 0.000 2.422 192 K HA 0.775 5.095 4.320 0.001 0.000 0.251 192 K C -0.959 175.800 176.600 0.266 0.000 0.933 192 K CA -0.046 56.310 56.287 0.116 0.000 0.798 192 K CB 2.422 34.966 32.500 0.074 0.000 1.238 192 K HN 1.102 nan 8.250 nan 0.000 0.428 193 A N 1.193 124.211 122.820 0.330 0.000 2.398 193 A HA 0.758 5.079 4.320 0.001 0.000 0.301 193 A C -1.072 176.614 177.584 0.171 0.000 1.041 193 A CA -0.679 51.499 52.037 0.235 0.000 0.711 193 A CB 1.237 20.370 19.000 0.222 0.000 1.240 193 A HN 0.505 nan 8.150 nan 0.000 0.420 194 S N 0.309 116.082 115.700 0.121 0.000 2.536 194 S HA 0.788 5.258 4.470 0.001 0.000 0.298 194 S C -0.381 174.257 174.600 0.064 0.000 1.083 194 S CA -0.517 57.742 58.200 0.098 0.000 0.995 194 S CB 1.758 65.016 63.200 0.097 0.000 1.058 194 S HN 1.711 nan 8.310 nan 0.000 0.488 195 V N -0.274 119.668 119.914 0.047 0.000 2.841 195 V HA 0.655 4.776 4.120 0.001 0.000 0.310 195 V C -0.634 175.474 176.094 0.023 0.000 1.090 195 V CA -0.937 61.377 62.300 0.023 0.000 0.930 195 V CB 1.691 33.510 31.823 -0.007 0.000 1.014 195 V HN 0.931 nan 8.190 nan 0.000 0.425 196 E N 2.404 122.616 120.200 0.020 0.000 2.283 196 E HA 0.631 4.981 4.350 0.001 0.000 0.278 196 E C -1.332 175.271 176.600 0.006 0.000 1.027 196 E CA -0.537 55.874 56.400 0.019 0.000 0.843 196 E CB 1.789 31.501 29.700 0.020 0.000 1.062 196 E HN 0.735 nan 8.360 nan 0.000 0.401 197 V N 6.140 126.057 119.914 0.006 0.000 2.531 197 V HA 0.317 4.437 4.120 0.001 0.000 0.301 197 V C -0.066 176.029 176.094 0.001 0.000 1.034 197 V CA -0.742 61.555 62.300 -0.004 0.000 0.865 197 V CB 1.615 33.430 31.823 -0.012 0.000 0.995 197 V HN 0.671 nan 8.190 nan 0.000 0.424 198 I N 3.469 124.038 120.570 -0.001 0.000 2.416 198 I HA 0.170 4.340 4.170 0.001 0.000 0.288 198 I C 0.552 176.669 176.117 0.000 0.000 1.051 198 I CA 0.085 61.386 61.300 0.001 0.000 1.375 198 I CB 0.921 38.922 38.000 0.000 0.000 1.407 198 I HN 0.668 nan 8.210 nan 0.000 0.516 199 C N 5.233 124.536 119.300 0.004 0.000 2.778 199 C HA 0.264 4.724 4.460 0.001 0.000 0.294 199 C C 2.211 177.205 174.990 0.006 0.000 1.331 199 C CA -0.042 58.979 59.018 0.005 0.000 1.741 199 C CB -1.193 26.553 27.740 0.010 0.000 2.106 199 C HN 0.978 nan 8.230 nan 0.000 0.603 200 A N 1.315 124.138 122.820 0.004 0.000 1.877 200 A HA -0.162 4.158 4.320 0.001 0.000 0.216 200 A C 2.145 179.731 177.584 0.003 0.000 1.186 200 A CA 1.635 53.674 52.037 0.003 0.000 0.620 200 A CB -0.293 18.708 19.000 0.001 0.000 0.822 200 A HN 0.529 nan 8.150 nan 0.000 0.443 201 E N -0.622 119.580 120.200 0.003 0.000 2.107 201 E HA -0.127 4.223 4.350 0.001 0.000 0.191 201 E C 1.972 178.579 176.600 0.012 0.000 0.982 201 E CA 0.875 57.279 56.400 0.005 0.000 0.809 201 E CB -0.440 29.262 29.700 0.004 0.000 0.756 201 E HN 0.496 nan 8.360 nan 0.000 0.459 202 L N 0.937 122.167 121.223 0.011 0.000 2.012 202 L HA -0.163 4.177 4.340 0.001 0.000 0.210 202 L C 2.264 179.149 176.870 0.024 0.000 1.073 202 L CA 1.492 56.342 54.840 0.016 0.000 0.748 202 L CB -0.467 41.597 42.059 0.009 0.000 0.891 202 L HN 0.071 nan 8.230 nan 0.000 0.431 203 L N -1.351 119.883 121.223 0.018 0.000 2.156 203 L HA -0.138 4.203 4.340 0.001 0.000 0.208 203 L C 2.721 179.599 176.870 0.013 0.000 1.095 203 L CA 0.841 55.692 54.840 0.019 0.000 0.770 203 L CB -0.554 41.513 42.059 0.014 0.000 0.914 203 L HN 0.240 nan 8.230 nan 0.000 0.439 204 R N -0.090 120.414 120.500 0.006 0.000 2.073 204 R HA -0.183 4.157 4.340 0.001 0.000 0.234 204 R C 2.253 178.546 176.300 -0.011 0.000 1.134 204 R CA 1.277 57.372 56.100 -0.009 0.000 0.952 204 R CB -0.462 29.831 30.300 -0.012 0.000 0.850 204 R HN 0.172 nan 8.270 nan 0.000 0.433 205 L N 1.354 122.591 121.223 0.024 0.000 2.017 205 L HA -0.188 4.153 4.340 0.001 0.000 0.208 205 L C 2.559 179.507 176.870 0.129 0.000 1.073 205 L CA 1.706 56.592 54.840 0.077 0.000 0.745 205 L CB -0.526 41.607 42.059 0.123 0.000 0.894 205 L HN 0.042 nan 8.230 nan 0.000 0.432 206 R N 0.032 120.594 120.500 0.104 0.000 2.094 206 R HA -0.213 4.127 4.340 0.001 0.000 0.239 206 R C 1.846 178.185 176.300 0.066 0.000 1.137 206 R CA 2.275 58.440 56.100 0.109 0.000 0.943 206 R CB -0.969 29.371 30.300 0.066 0.000 0.850 206 R HN 0.437 nan 8.270 nan 0.000 0.433 207 D N 0.100 120.506 120.400 0.010 0.000 2.158 207 D HA -0.181 4.460 4.640 0.001 0.000 0.197 207 D C 2.027 178.273 176.300 -0.090 0.000 0.995 207 D CA 1.107 55.092 54.000 -0.026 0.000 0.846 207 D CB -0.285 40.494 40.800 -0.034 0.000 0.941 207 D HN 0.238 nan 8.370 nan 0.000 0.456 208 R N -0.944 119.442 120.500 -0.189 0.000 2.120 208 R HA -0.091 4.249 4.340 0.001 0.000 0.234 208 R C 1.168 177.132 176.300 -0.560 0.000 1.123 208 R CA 1.097 56.922 56.100 -0.458 0.000 0.975 208 R CB -0.038 29.831 30.300 -0.718 0.000 0.866 208 R HN 0.155 nan 8.270 nan 0.000 0.446 209 F N -2.630 117.317 119.950 -0.005 0.000 2.728 209 F HA 0.176 4.704 4.527 0.001 0.000 0.314 209 F C 1.410 177.208 175.800 -0.003 0.000 1.094 209 F CA -0.327 57.670 58.000 -0.006 0.000 1.217 209 F CB 0.310 39.305 39.000 -0.009 0.000 1.056 209 F HN -0.195 nan 8.300 nan 0.000 0.577 210 V N -1.159 118.837 119.914 0.136 0.000 2.667 210 V HA -0.195 3.925 4.120 0.001 0.000 0.252 210 V C 2.367 178.500 176.094 0.064 0.000 1.065 210 V CA 2.155 64.510 62.300 0.091 0.000 1.083 210 V CB -0.042 31.816 31.823 0.059 0.000 0.692 210 V HN 0.385 nan 8.190 nan 0.000 0.468 211 S N -0.105 115.625 115.700 0.049 0.000 2.343 211 S HA -0.144 4.327 4.470 0.001 0.000 0.219 211 S C 2.094 176.721 174.600 0.046 0.000 1.033 211 S CA 1.728 59.949 58.200 0.035 0.000 1.014 211 S CB -0.404 62.807 63.200 0.017 0.000 0.915 211 S HN 0.790 nan 8.310 nan 0.000 0.435 212 A N -0.037 122.823 122.820 0.066 0.000 2.014 212 A HA 0.534 4.854 4.320 0.001 0.000 0.218 212 A C 0.992 178.614 177.584 0.064 0.000 1.163 212 A CA 1.152 53.230 52.037 0.068 0.000 0.652 212 A CB -0.247 18.810 19.000 0.094 0.000 0.808 212 A HN 0.690 nan 8.150 nan 0.000 0.449 213 A N -0.678 122.187 122.820 0.076 0.000 2.876 213 A HA 0.610 4.930 4.320 0.001 0.000 0.309 213 A C -2.179 175.436 177.584 0.051 0.000 1.168 213 A CA -0.948 51.120 52.037 0.051 0.000 0.762 213 A CB 0.587 19.608 19.000 0.036 0.000 1.262 213 A HN 0.047 nan 8.150 nan 0.000 0.435 214 P HA -0.156 nan 4.420 nan 0.000 0.228 214 P C 1.228 178.550 177.300 0.036 0.000 1.151 214 P CA 1.181 64.305 63.100 0.040 0.000 0.770 214 P CB 0.305 32.025 31.700 0.033 0.000 0.786 215 E N -0.335 119.882 120.200 0.027 0.000 2.427 215 E HA -0.058 4.293 4.350 0.001 0.000 0.196 215 E C 0.493 177.098 176.600 0.007 0.000 1.028 215 E CA 0.421 56.833 56.400 0.020 0.000 0.864 215 E CB -0.367 29.339 29.700 0.009 0.000 0.813 215 E HN 0.187 nan 8.360 nan 0.000 0.514 216 I N 4.239 124.817 120.570 0.013 0.000 2.293 216 I HA 0.065 4.235 4.170 0.001 0.000 0.299 216 I C 0.455 176.593 176.117 0.035 0.000 1.153 216 I CA 0.274 61.579 61.300 0.008 0.000 1.302 216 I CB -0.571 37.444 38.000 0.026 0.000 1.460 216 I HN 0.010 nan 8.210 nan 0.000 0.552 217 T N 3.721 118.289 114.554 0.024 0.000 2.949 217 T HA 0.492 4.842 4.350 0.001 0.000 0.287 217 T C -1.962 172.764 174.700 0.043 0.000 1.034 217 T CA -1.900 60.229 62.100 0.049 0.000 1.018 217 T CB 2.131 71.047 68.868 0.081 0.000 1.135 217 T HN 0.102 nan 8.240 nan 0.000 0.532 218 P HA -0.024 nan 4.420 nan 0.000 0.215 218 P C 1.219 178.560 177.300 0.069 0.000 1.153 218 P CA 0.535 63.667 63.100 0.053 0.000 0.853 218 P CB -0.112 31.622 31.700 0.058 0.000 0.788 219 F N 1.094 121.007 119.950 -0.061 0.000 2.095 219 F HA -0.193 4.334 4.527 0.000 0.000 0.298 219 F C 2.192 177.917 175.800 -0.125 0.000 1.104 219 F CA 1.583 59.525 58.000 -0.096 0.000 1.232 219 F CB -1.129 37.807 39.000 -0.106 0.000 0.987 219 F HN -0.133 nan 8.300 nan 0.000 0.475 220 A N 0.617 123.289 122.820 -0.246 0.000 1.908 220 A HA -0.146 4.174 4.320 0.001 0.000 0.218 220 A C 2.365 179.787 177.584 -0.270 0.000 1.181 220 A CA 1.865 53.696 52.037 -0.343 0.000 0.627 220 A CB -1.206 17.694 19.000 -0.168 0.000 0.818 220 A HN 0.506 nan 8.150 nan 0.000 0.445 221 L N -0.899 120.229 121.223 -0.159 0.000 2.093 221 L HA -0.139 4.201 4.340 0.001 0.000 0.208 221 L C 2.748 179.534 176.870 -0.139 0.000 1.085 221 L CA 1.680 56.448 54.840 -0.120 0.000 0.755 221 L CB -1.024 41.003 42.059 -0.055 0.000 0.904 221 L HN 0.341 nan 8.230 nan 0.000 0.435 222 T N 0.474 114.937 114.554 -0.152 0.000 2.746 222 T HA -0.140 4.210 4.350 0.001 0.000 0.267 222 T C 2.008 176.588 174.700 -0.200 0.000 1.039 222 T CA 1.172 63.188 62.100 -0.140 0.000 1.142 222 T CB -0.214 68.605 68.868 -0.081 0.000 0.866 222 T HN 0.192 nan 8.240 nan 0.000 0.444 223 L N 0.534 121.551 121.223 -0.343 0.000 2.083 223 L HA -0.071 4.270 4.340 0.001 0.000 0.209 223 L C 2.837 179.573 176.870 -0.223 0.000 1.083 223 L CA 1.136 55.776 54.840 -0.333 0.000 0.752 223 L CB -0.453 41.276 42.059 -0.550 0.000 0.899 223 L HN 0.134 nan 8.230 nan 0.000 0.433 224 R N 1.022 121.395 120.500 -0.210 0.000 2.083 224 R HA -0.153 4.188 4.340 0.001 0.000 0.237 224 R C 2.130 178.351 176.300 -0.133 0.000 1.137 224 R CA 1.705 57.711 56.100 -0.156 0.000 0.951 224 R CB -0.703 29.514 30.300 -0.140 0.000 0.851 224 R HN 0.250 nan 8.270 nan 0.000 0.434 225 L N 0.206 121.355 121.223 -0.123 0.000 2.141 225 L HA -0.093 4.247 4.340 0.001 0.000 0.209 225 L C 2.244 179.046 176.870 -0.115 0.000 1.094 225 L CA 0.630 55.407 54.840 -0.105 0.000 0.763 225 L CB -0.607 41.399 42.059 -0.088 0.000 0.908 225 L HN 0.235 nan 8.230 nan 0.000 0.437 226 L N -0.364 120.787 121.223 -0.121 0.000 2.042 226 L HA -0.163 4.178 4.340 0.001 0.000 0.210 226 L C 2.380 179.175 176.870 -0.126 0.000 1.076 226 L CA 1.704 56.479 54.840 -0.108 0.000 0.749 226 L CB -0.455 41.553 42.059 -0.085 0.000 0.893 226 L HN -0.069 nan 8.230 nan 0.000 0.432 227 V N -0.078 119.749 119.914 -0.144 0.000 2.343 227 V HA -0.321 3.799 4.120 0.001 0.000 0.247 227 V C 2.547 178.527 176.094 -0.190 0.000 1.051 227 V CA 2.221 64.426 62.300 -0.159 0.000 1.036 227 V CB -0.524 31.219 31.823 -0.133 0.000 0.654 227 V HN 0.454 nan 8.190 nan 0.000 0.451 228 I N 0.456 120.911 120.570 -0.191 0.000 2.163 228 I HA -0.281 3.890 4.170 0.001 0.000 0.243 228 I C 2.671 178.554 176.117 -0.390 0.000 1.085 228 I CA 1.694 62.821 61.300 -0.289 0.000 1.347 228 I CB -0.608 37.290 38.000 -0.170 0.000 1.044 228 I HN 0.294 nan 8.210 nan 0.000 0.408 229 A N 0.702 123.428 122.820 -0.156 0.000 1.933 229 A HA -0.156 4.165 4.320 0.001 0.000 0.218 229 A C 2.284 179.900 177.584 0.054 0.000 1.175 229 A CA 1.431 53.470 52.037 0.004 0.000 0.628 229 A CB -0.846 18.158 19.000 0.008 0.000 0.814 229 A HN 0.406 nan 8.150 nan 0.000 0.444 230 L N -0.803 120.389 121.223 -0.053 0.000 2.141 230 L HA -0.162 4.179 4.340 0.001 0.000 0.209 230 L C 2.486 179.255 176.870 -0.169 0.000 1.094 230 L CA 1.354 56.087 54.840 -0.179 0.000 0.763 230 L CB -0.392 41.476 42.059 -0.318 0.000 0.908 230 L HN 0.336 nan 8.230 nan 0.000 0.437 231 K N -0.505 119.758 120.400 -0.228 0.000 2.147 231 K HA -0.153 4.167 4.320 0.001 0.000 0.205 231 K C 1.695 178.232 176.600 -0.106 0.000 1.049 231 K CA 1.337 57.498 56.287 -0.210 0.000 0.936 231 K CB -0.171 32.155 32.500 -0.290 0.000 0.722 231 K HN 0.553 nan 8.250 nan 0.000 0.446 232 H N -0.729 118.329 119.070 -0.021 0.000 2.548 232 H HA 0.141 4.697 4.556 0.001 0.000 0.265 232 H C 0.095 175.421 175.328 -0.003 0.000 0.969 232 H CA -0.086 55.957 56.048 -0.008 0.000 1.155 232 H CB 0.379 30.143 29.762 0.003 0.000 1.394 232 H HN 0.050 nan 8.280 nan 0.000 0.570 233 N N 1.235 119.978 118.700 0.071 0.000 2.733 233 N HA 0.035 4.775 4.740 0.001 0.000 0.271 233 N C 0.964 176.418 175.510 -0.094 0.000 1.720 233 N CA 0.143 53.199 53.050 0.009 0.000 0.803 233 N CB 1.817 40.344 38.487 0.068 0.000 1.208 233 N HN 0.116 nan 8.380 nan 0.000 0.498 234 V N -1.409 118.471 119.914 -0.058 0.000 2.594 234 V HA -0.126 3.994 4.120 0.001 0.000 0.253 234 V C 2.019 178.064 176.094 -0.082 0.000 1.069 234 V CA 0.956 63.213 62.300 -0.073 0.000 1.082 234 V CB -0.478 31.319 31.823 -0.044 0.000 0.680 234 V HN 0.320 nan 8.190 nan 0.000 0.469 235 I N -0.201 120.323 120.570 -0.076 0.000 2.567 235 I HA -0.098 4.073 4.170 0.001 0.000 0.257 235 I C 2.075 178.147 176.117 -0.076 0.000 1.184 235 I CA 1.339 62.603 61.300 -0.059 0.000 1.451 235 I CB -0.336 37.640 38.000 -0.040 0.000 1.089 235 I HN 0.203 nan 8.210 nan 0.000 0.441 236 L N -0.228 120.892 121.223 -0.172 0.000 2.362 236 L HA -0.056 4.284 4.340 0.001 0.000 0.219 236 L C 0.653 177.532 176.870 0.015 0.000 1.134 236 L CA 1.009 55.728 54.840 -0.202 0.000 0.807 236 L CB -1.559 40.091 42.059 -0.682 0.000 0.927 236 L HN 0.369 nan 8.230 nan 0.000 0.447 237 N N 0.489 119.188 118.700 -0.001 0.000 2.976 237 N HA 0.190 4.931 4.740 0.001 0.000 0.255 237 N C -0.638 174.950 175.510 0.129 0.000 1.312 237 N CA -0.084 53.038 53.050 0.119 0.000 0.897 237 N CB 0.572 39.069 38.487 0.018 0.000 1.184 237 N HN 0.139 nan 8.380 nan 0.000 0.497 238 S N -0.196 115.593 115.700 0.148 0.000 2.661 238 S HA 0.643 5.113 4.470 0.001 0.000 0.268 238 S C -1.115 173.529 174.600 0.075 0.000 1.162 238 S CA -0.759 57.426 58.200 -0.026 0.000 0.817 238 S CB 1.754 64.928 63.200 -0.043 0.000 1.141 238 S HN 0.052 nan 8.310 nan 0.000 0.477 239 T N 1.663 116.219 114.554 0.003 0.000 2.952 239 T HA 0.427 4.777 4.350 0.001 0.000 0.305 239 T C -1.578 173.155 174.700 0.055 0.000 1.064 239 T CA -0.398 61.747 62.100 0.075 0.000 1.008 239 T CB 1.228 70.170 68.868 0.124 0.000 1.078 239 T HN 0.647 nan 8.240 nan 0.000 0.459 240 W N 4.580 125.833 121.300 -0.078 0.000 2.287 240 W HA 0.565 5.225 4.660 -0.001 0.000 0.313 240 W C -1.668 174.772 176.519 -0.130 0.000 1.267 240 W CA -0.354 56.946 57.345 -0.075 0.000 1.201 240 W CB 0.557 29.997 29.460 -0.034 0.000 1.196 240 W HN 0.343 nan 8.180 nan 0.000 0.536 241 V N 7.388 126.891 119.914 -0.685 0.000 2.577 241 V HA 0.102 4.222 4.120 0.001 0.000 0.303 241 V C 0.134 175.855 176.094 -0.621 0.000 1.042 241 V CA -0.364 61.599 62.300 -0.562 0.000 0.872 241 V CB 1.810 33.193 31.823 -0.733 0.000 0.998 241 V HN 0.592 nan 8.190 nan 0.000 0.423 242 D N 2.395 122.614 120.400 -0.301 0.000 2.473 242 D HA 0.175 4.816 4.640 0.001 0.000 0.230 242 D C 1.392 177.640 176.300 -0.086 0.000 1.097 242 D CA 0.792 54.692 54.000 -0.166 0.000 0.861 242 D CB 0.786 41.608 40.800 0.037 0.000 1.114 242 D HN 0.776 nan 8.370 nan 0.000 0.500 243 S N 0.170 115.830 115.700 -0.068 0.000 2.885 243 S HA 0.347 4.817 4.470 0.001 0.000 0.334 243 S C 1.308 175.885 174.600 -0.037 0.000 1.224 243 S CA 1.097 59.276 58.200 -0.036 0.000 1.080 243 S CB -0.340 62.843 63.200 -0.029 0.000 0.801 243 S HN 0.448 nan 8.310 nan 0.000 0.510 244 G N 1.630 110.419 108.800 -0.019 0.000 3.299 244 G HA2 0.171 4.131 3.960 0.001 0.000 0.251 244 G HA3 0.171 4.131 3.960 0.001 0.000 0.251 244 G C 0.545 175.435 174.900 -0.017 0.000 1.741 244 G CA 0.626 45.718 45.100 -0.013 0.000 1.151 244 G HN 1.813 nan 8.290 nan 0.000 0.561 245 E N 1.243 121.429 120.200 -0.023 0.000 2.336 245 E HA 0.621 4.971 4.350 0.001 0.000 0.214 245 E C 1.788 178.368 176.600 -0.034 0.000 1.144 245 E CA 1.050 57.437 56.400 -0.021 0.000 1.294 245 E CB -0.433 29.257 29.700 -0.016 0.000 1.263 245 E HN 2.608 nan 8.360 nan 0.000 0.439 246 G N 0.875 109.651 108.800 -0.040 0.000 2.610 246 G HA2 -0.109 3.852 3.960 0.001 0.000 0.304 246 G HA3 -0.109 3.852 3.960 0.001 0.000 0.304 246 G C -2.701 172.128 174.900 -0.118 0.000 1.309 246 G CA -0.454 44.617 45.100 -0.049 0.000 0.906 246 G HN 0.448 nan 8.290 nan 0.000 0.521 247 P HA 0.357 nan 4.420 nan 0.000 0.276 247 P C -0.659 176.391 177.300 -0.417 0.000 1.243 247 P CA 0.384 63.258 63.100 -0.376 0.000 0.768 247 P CB 1.083 32.669 31.700 -0.191 0.000 0.856 248 Q N 1.071 120.511 119.800 -0.600 0.000 2.397 248 Q HA 0.525 4.866 4.340 0.001 0.000 0.275 248 Q C -1.077 174.678 176.000 -0.409 0.000 1.090 248 Q CA -1.118 54.477 55.803 -0.347 0.000 0.809 248 Q CB 2.710 31.388 28.738 -0.099 0.000 1.362 248 Q HN 0.170 nan 8.270 nan 0.000 0.431 249 V N 1.983 121.813 119.914 -0.139 0.000 2.370 249 V HA 0.244 4.364 4.120 0.001 0.000 0.283 249 V C -0.636 175.513 176.094 0.091 0.000 1.023 249 V CA -0.552 61.734 62.300 -0.024 0.000 0.857 249 V CB 0.969 32.818 31.823 0.043 0.000 0.985 249 V HN 0.711 nan 8.190 nan 0.000 0.443 250 H N 3.503 122.469 119.070 -0.174 0.000 2.705 250 H HA 0.371 4.927 4.556 0.001 0.000 0.291 250 H C -0.591 174.501 175.328 -0.394 0.000 1.085 250 H CA -0.697 55.211 56.048 -0.233 0.000 1.357 250 H CB 1.635 31.278 29.762 -0.199 0.000 1.419 250 H HN 0.407 nan 8.280 nan 0.000 0.462 251 V N 5.849 125.638 119.914 -0.209 0.000 2.385 251 V HA 0.010 4.130 4.120 0.001 0.000 0.269 251 V C 0.415 176.373 176.094 -0.226 0.000 1.043 251 V CA -0.637 61.529 62.300 -0.223 0.000 0.906 251 V CB 0.436 32.196 31.823 -0.106 0.000 0.995 251 V HN 0.752 nan 8.190 nan 0.000 0.467 252 H N 5.665 124.742 119.070 0.010 0.000 2.548 252 H HA 0.334 4.890 4.556 0.000 0.000 0.331 252 H C 0.994 176.295 175.328 -0.045 0.000 1.093 252 H CA -0.304 55.741 56.048 -0.005 0.000 1.367 252 H CB 1.315 31.079 29.762 0.004 0.000 1.455 252 H HN 0.584 nan 8.280 nan 0.000 0.519 253 R N 2.088 122.637 120.500 0.082 0.000 2.127 253 R HA 0.076 4.416 4.340 0.001 0.000 0.217 253 R C 1.100 177.372 176.300 -0.047 0.000 1.074 253 R CA 0.558 56.663 56.100 0.009 0.000 0.991 253 R CB 0.063 30.370 30.300 0.012 0.000 0.895 253 R HN 0.424 nan 8.270 nan 0.000 0.450 254 G N 1.349 110.089 108.800 -0.099 0.000 2.395 254 G HA2 0.400 4.360 3.960 0.001 0.000 0.283 254 G HA3 0.400 4.360 3.960 0.001 0.000 0.283 254 G C -0.557 174.037 174.900 -0.509 0.000 1.178 254 G CA -0.488 44.415 45.100 -0.329 0.000 0.837 254 G HN -0.049 nan 8.290 nan 0.000 0.518 255 V N 4.581 124.243 119.914 -0.421 0.000 2.304 255 V HA 0.206 4.326 4.120 0.001 0.000 0.269 255 V C -0.544 175.382 176.094 -0.280 0.000 1.036 255 V CA -0.765 61.362 62.300 -0.289 0.000 0.840 255 V CB 0.272 32.002 31.823 -0.155 0.000 1.036 255 V HN 0.654 nan 8.190 nan 0.000 0.466 256 H N 5.248 124.342 119.070 0.039 0.000 2.661 256 H HA 0.359 4.916 4.556 0.000 0.000 0.290 256 H C -0.441 174.941 175.328 0.090 0.000 1.082 256 H CA -0.857 55.217 56.048 0.043 0.000 1.234 256 H CB 1.693 31.461 29.762 0.010 0.000 1.387 256 H HN 0.427 nan 8.280 nan 0.000 0.476 257 L N 3.251 124.599 121.223 0.208 0.000 2.261 257 L HA 0.398 4.739 4.340 0.001 0.000 0.289 257 L C 0.692 177.725 176.870 0.273 0.000 1.059 257 L CA -0.280 54.699 54.840 0.231 0.000 0.816 257 L CB 0.692 42.858 42.059 0.178 0.000 1.191 257 L HN 0.658 nan 8.230 nan 0.000 0.431 258 G N 4.788 113.733 108.800 0.243 0.000 2.415 258 G HA2 0.466 4.427 3.960 0.001 0.000 0.269 258 G HA3 0.466 4.427 3.960 0.001 0.000 0.269 258 G C -1.051 174.039 174.900 0.316 0.000 1.209 258 G CA -0.331 44.880 45.100 0.186 0.000 0.835 258 G HN 0.678 nan 8.290 nan 0.000 0.534 259 F N -0.124 119.906 119.950 0.133 0.000 2.608 259 F HA 0.705 5.233 4.527 0.001 0.000 0.309 259 F C 0.217 176.091 175.800 0.123 0.000 1.103 259 F CA -1.502 56.602 58.000 0.173 0.000 0.954 259 F CB 1.055 40.242 39.000 0.311 0.000 1.267 259 F HN 0.742 nan 8.300 nan 0.000 0.444 260 G N 1.120 110.025 108.800 0.175 0.000 2.365 260 G HA2 0.476 4.436 3.960 0.001 0.000 0.249 260 G HA3 0.476 4.436 3.960 0.001 0.000 0.249 260 G C -0.885 174.045 174.900 0.051 0.000 1.288 260 G CA -0.104 45.024 45.100 0.048 0.000 0.887 260 G HN 1.260 nan 8.290 nan 0.000 0.524 261 A N 2.032 124.824 122.820 -0.047 0.000 2.466 261 A HA 0.746 5.066 4.320 0.001 0.000 0.291 261 A C 0.376 177.949 177.584 -0.019 0.000 1.234 261 A CA -0.068 51.963 52.037 -0.009 0.000 0.752 261 A CB 0.743 19.724 19.000 -0.033 0.000 1.153 261 A HN 1.709 nan 8.150 nan 0.000 0.458 262 A N 2.575 125.389 122.820 -0.009 0.000 2.450 262 A HA 0.635 4.955 4.320 0.001 0.000 0.255 262 A C 0.766 178.344 177.584 -0.009 0.000 1.096 262 A CA 0.758 52.789 52.037 -0.011 0.000 0.778 262 A CB -0.196 18.799 19.000 -0.008 0.000 1.031 262 A HN 1.725 nan 8.150 nan 0.000 0.494 263 T N -0.799 113.748 114.554 -0.011 0.000 2.865 263 T HA 0.474 4.825 4.350 0.001 0.000 0.294 263 T C 0.542 175.239 174.700 -0.006 0.000 1.119 263 T CA -0.576 61.520 62.100 -0.006 0.000 1.007 263 T CB 1.025 69.889 68.868 -0.006 0.000 1.225 263 T HN 0.461 nan 8.240 nan 0.000 0.515 264 E N 0.648 120.848 120.200 -0.002 0.000 2.114 264 E HA -0.198 4.153 4.350 0.001 0.000 0.199 264 E C 2.282 178.883 176.600 0.001 0.000 1.008 264 E CA 2.185 58.586 56.400 0.000 0.000 0.810 264 E CB -0.489 29.213 29.700 0.004 0.000 0.739 264 E HN 0.808 nan 8.360 nan 0.000 0.456 265 R N 1.068 121.569 120.500 0.001 0.000 2.391 265 R HA 0.356 4.696 4.340 0.001 0.000 0.249 265 R C 1.037 177.336 176.300 -0.002 0.000 0.957 265 R CA 1.061 57.164 56.100 0.005 0.000 1.093 265 R CB -0.653 29.651 30.300 0.008 0.000 1.156 265 R HN 0.360 nan 8.270 nan 0.000 0.526 266 G N -0.873 107.917 108.800 -0.016 0.000 2.466 266 G HA2 0.001 3.961 3.960 0.001 0.000 0.316 266 G HA3 0.001 3.961 3.960 0.001 0.000 0.316 266 G C -0.601 174.280 174.900 -0.032 0.000 1.270 266 G CA -0.244 44.835 45.100 -0.035 0.000 0.982 266 G HN 1.066 nan 8.290 nan 0.000 0.506 267 L N -0.100 121.099 121.223 -0.040 0.000 2.312 267 L HA 0.871 5.212 4.340 0.001 0.000 0.281 267 L C -0.060 176.789 176.870 -0.035 0.000 1.070 267 L CA -0.968 53.853 54.840 -0.032 0.000 0.805 267 L CB 0.706 42.750 42.059 -0.026 0.000 1.174 267 L HN 0.636 nan 8.230 nan 0.000 0.434 268 L N 4.835 126.030 121.223 -0.047 0.000 2.303 268 L HA 0.579 4.919 4.340 0.001 0.000 0.266 268 L C -0.712 176.096 176.870 -0.104 0.000 1.011 268 L CA -1.051 53.751 54.840 -0.064 0.000 0.818 268 L CB 2.192 44.210 42.059 -0.067 0.000 1.326 268 L HN 0.376 nan 8.230 nan 0.000 0.435 269 V N 2.083 121.929 119.914 -0.115 0.000 2.260 269 V HA 0.231 4.352 4.120 0.001 0.000 0.263 269 V C -2.145 173.821 176.094 -0.213 0.000 1.036 269 V CA -1.429 60.776 62.300 -0.159 0.000 0.874 269 V CB 0.559 32.341 31.823 -0.070 0.000 1.116 269 V HN 0.553 nan 8.190 nan 0.000 0.454 270 P HA 0.111 nan 4.420 nan 0.000 0.268 270 P C -0.534 176.610 177.300 -0.261 0.000 1.208 270 P CA 0.302 63.198 63.100 -0.340 0.000 0.777 270 P CB 1.350 32.740 31.700 -0.517 0.000 0.875 271 V N 2.570 122.440 119.914 -0.073 0.000 2.531 271 V HA 0.134 4.254 4.120 0.001 0.000 0.301 271 V C 0.227 176.387 176.094 0.111 0.000 1.034 271 V CA -0.817 61.511 62.300 0.045 0.000 0.865 271 V CB 2.203 34.044 31.823 0.031 0.000 0.995 271 V HN 0.215 nan 8.190 nan 0.000 0.424 272 V N 4.150 124.180 119.914 0.193 0.000 2.338 272 V HA 0.156 4.276 4.120 0.001 0.000 0.255 272 V C 0.823 177.012 176.094 0.158 0.000 1.082 272 V CA -0.037 62.362 62.300 0.165 0.000 0.951 272 V CB 0.395 32.315 31.823 0.162 0.000 1.102 272 V HN 0.966 nan 8.190 nan 0.000 0.489 273 T N 4.221 118.845 114.554 0.117 0.000 2.930 273 T HA 0.071 4.421 4.350 0.001 0.000 0.306 273 T C 0.607 175.440 174.700 0.222 0.000 1.045 273 T CA 0.023 62.209 62.100 0.143 0.000 1.134 273 T CB 0.029 68.872 68.868 -0.042 0.000 0.961 273 T HN 0.832 nan 8.240 nan 0.000 0.545 274 D N 0.976 121.650 120.400 0.456 0.000 2.686 274 D HA -0.221 4.420 4.640 0.001 0.000 0.235 274 D C 1.205 177.554 176.300 0.081 0.000 1.160 274 D CA 0.755 54.880 54.000 0.207 0.000 0.645 274 D CB -0.966 39.921 40.800 0.146 0.000 1.039 274 D HN 0.731 nan 8.370 nan 0.000 0.423 275 A N 0.760 123.619 122.820 0.065 0.000 2.024 275 A HA -0.276 4.045 4.320 0.001 0.000 0.220 275 A C 2.291 179.856 177.584 -0.032 0.000 1.164 275 A CA 1.885 53.929 52.037 0.011 0.000 0.643 275 A CB -0.194 18.810 19.000 0.006 0.000 0.806 275 A HN 0.474 nan 8.150 nan 0.000 0.451 276 Q N -0.103 119.667 119.800 -0.049 0.000 2.291 276 Q HA -0.174 4.166 4.340 0.001 0.000 0.205 276 Q C 0.080 176.052 176.000 -0.047 0.000 0.970 276 Q CA 1.787 57.549 55.803 -0.068 0.000 0.876 276 Q CB -0.578 28.109 28.738 -0.084 0.000 0.935 276 Q HN 0.553 nan 8.270 nan 0.000 0.455 277 D N 0.691 121.076 120.400 -0.025 0.000 2.339 277 D HA 0.134 4.774 4.640 0.001 0.000 0.217 277 D C -0.256 176.031 176.300 -0.021 0.000 1.050 277 D CA 0.233 54.222 54.000 -0.017 0.000 0.856 277 D CB 0.378 41.178 40.800 -0.001 0.000 0.922 277 D HN 0.279 nan 8.370 nan 0.000 0.518 278 K N 1.550 121.933 120.400 -0.029 0.000 2.159 278 K HA 0.223 4.543 4.320 0.001 0.000 0.266 278 K C 0.220 176.790 176.600 -0.049 0.000 0.975 278 K CA -0.784 55.483 56.287 -0.033 0.000 0.865 278 K CB 1.391 33.873 32.500 -0.030 0.000 1.087 278 K HN -0.028 nan 8.250 nan 0.000 0.446 279 N N 0.129 118.798 118.700 -0.051 0.000 2.379 279 N HA 0.062 4.802 4.740 0.001 0.000 0.260 279 N C 0.612 176.073 175.510 -0.081 0.000 1.254 279 N CA -0.219 52.793 53.050 -0.064 0.000 0.958 279 N CB 0.138 38.589 38.487 -0.060 0.000 1.208 279 N HN 0.338 nan 8.380 nan 0.000 0.532 280 T N 0.135 114.630 114.554 -0.099 0.000 2.635 280 T HA -0.158 4.192 4.350 0.001 0.000 0.267 280 T C 1.675 176.302 174.700 -0.122 0.000 1.040 280 T CA 1.550 63.577 62.100 -0.121 0.000 1.156 280 T CB -0.290 68.490 68.868 -0.146 0.000 0.863 280 T HN 0.439 nan 8.240 nan 0.000 0.430 281 R N 0.781 121.206 120.500 -0.125 0.000 2.081 281 R HA -0.076 4.265 4.340 0.001 0.000 0.235 281 R C 2.643 178.899 176.300 -0.074 0.000 1.131 281 R CA 1.490 57.525 56.100 -0.108 0.000 0.960 281 R CB -0.229 30.007 30.300 -0.107 0.000 0.856 281 R HN 0.559 nan 8.270 nan 0.000 0.436 282 E N 0.495 120.658 120.200 -0.062 0.000 2.058 282 E HA -0.232 4.119 4.350 0.001 0.000 0.194 282 E C 1.945 178.520 176.600 -0.042 0.000 0.997 282 E CA 1.177 57.552 56.400 -0.042 0.000 0.801 282 E CB -0.138 29.540 29.700 -0.035 0.000 0.746 282 E HN 0.097 nan 8.360 nan 0.000 0.450 283 L N 0.972 122.159 121.223 -0.060 0.000 2.017 283 L HA -0.129 4.212 4.340 0.001 0.000 0.208 283 L C 2.231 179.050 176.870 -0.084 0.000 1.073 283 L CA 2.091 56.888 54.840 -0.072 0.000 0.745 283 L CB -0.763 41.236 42.059 -0.100 0.000 0.894 283 L HN 0.055 nan 8.230 nan 0.000 0.432 284 A N -1.335 121.428 122.820 -0.095 0.000 1.908 284 A HA -0.231 4.089 4.320 0.001 0.000 0.218 284 A C 2.367 179.925 177.584 -0.043 0.000 1.181 284 A CA 2.259 54.243 52.037 -0.087 0.000 0.627 284 A CB -1.030 17.920 19.000 -0.084 0.000 0.818 284 A HN 0.569 nan 8.150 nan 0.000 0.445 285 S N -0.754 114.928 115.700 -0.030 0.000 2.368 285 S HA -0.139 4.331 4.470 0.001 0.000 0.224 285 S C 2.084 176.693 174.600 0.015 0.000 1.029 285 S CA 1.481 59.678 58.200 -0.005 0.000 0.988 285 S CB -0.322 62.874 63.200 -0.007 0.000 0.838 285 S HN 0.591 nan 8.310 nan 0.000 0.462 286 R N 1.675 122.183 120.500 0.014 0.000 2.075 286 R HA 0.023 4.363 4.340 0.001 0.000 0.232 286 R C 2.011 178.364 176.300 0.087 0.000 1.126 286 R CA 1.273 57.400 56.100 0.045 0.000 0.963 286 R CB -1.180 29.143 30.300 0.040 0.000 0.858 286 R HN 0.271 nan 8.270 nan 0.000 0.435 287 V N 0.857 120.800 119.914 0.049 0.000 2.287 287 V HA -0.252 3.868 4.120 0.001 0.000 0.248 287 V C 2.354 178.538 176.094 0.150 0.000 1.053 287 V CA 2.017 64.357 62.300 0.068 0.000 1.027 287 V CB -1.017 30.692 31.823 -0.191 0.000 0.646 287 V HN 0.530 nan 8.190 nan 0.000 0.447 288 A N -0.372 122.499 122.820 0.084 0.000 1.883 288 A HA -0.281 4.039 4.320 0.001 0.000 0.217 288 A C 2.156 179.803 177.584 0.105 0.000 1.186 288 A CA 2.081 54.173 52.037 0.093 0.000 0.624 288 A CB -0.547 18.486 19.000 0.055 0.000 0.822 288 A HN 0.635 nan 8.150 nan 0.000 0.444 289 E N -0.314 119.940 120.200 0.090 0.000 2.118 289 E HA -0.159 4.191 4.350 0.001 0.000 0.195 289 E C 1.928 178.588 176.600 0.100 0.000 0.992 289 E CA 1.251 57.698 56.400 0.079 0.000 0.804 289 E CB -0.274 29.463 29.700 0.061 0.000 0.741 289 E HN 0.642 nan 8.360 nan 0.000 0.458 290 L N 0.403 121.719 121.223 0.156 0.000 2.109 290 L HA -0.117 4.224 4.340 0.001 0.000 0.207 290 L C 2.361 179.334 176.870 0.172 0.000 1.086 290 L CA 0.642 55.582 54.840 0.165 0.000 0.760 290 L CB -0.226 41.981 42.059 0.247 0.000 0.910 290 L HN 0.151 nan 8.230 nan 0.000 0.437 291 I N -0.484 120.242 120.570 0.261 0.000 2.179 291 I HA -0.286 3.885 4.170 0.001 0.000 0.242 291 I C 2.508 178.691 176.117 0.109 0.000 1.088 291 I CA 1.532 62.960 61.300 0.214 0.000 1.357 291 I CB -0.498 37.642 38.000 0.234 0.000 1.051 291 I HN 0.240 nan 8.210 nan 0.000 0.409 292 T N 0.447 115.057 114.554 0.093 0.000 2.684 292 T HA -0.152 4.198 4.350 0.001 0.000 0.267 292 T C 1.913 176.639 174.700 0.044 0.000 1.036 292 T CA 1.610 63.745 62.100 0.059 0.000 1.148 292 T CB -0.803 68.096 68.868 0.053 0.000 0.863 292 T HN 0.594 nan 8.240 nan 0.000 0.436 293 G N 1.054 109.880 108.800 0.045 0.000 2.418 293 G HA2 -0.069 3.891 3.960 0.001 0.000 0.217 293 G HA3 -0.069 3.891 3.960 0.001 0.000 0.217 293 G C 1.842 176.750 174.900 0.014 0.000 1.158 293 G CA 0.955 46.071 45.100 0.026 0.000 0.771 293 G HN 0.588 nan 8.290 nan 0.000 0.545 294 A N 0.517 123.344 122.820 0.011 0.000 1.902 294 A HA -0.027 4.293 4.320 0.001 0.000 0.217 294 A C 2.332 179.918 177.584 0.003 0.000 1.181 294 A CA 1.874 53.907 52.037 -0.007 0.000 0.623 294 A CB -0.446 18.538 19.000 -0.025 0.000 0.818 294 A HN 0.363 nan 8.150 nan 0.000 0.443 295 R N -0.073 120.437 120.500 0.016 0.000 2.066 295 R HA -0.104 4.237 4.340 0.001 0.000 0.232 295 R C 1.512 177.819 176.300 0.012 0.000 1.131 295 R CA 1.696 57.805 56.100 0.015 0.000 0.955 295 R CB -0.223 30.091 30.300 0.023 0.000 0.851 295 R HN 0.641 nan 8.270 nan 0.000 0.432 296 E N -0.903 119.305 120.200 0.014 0.000 2.502 296 E HA 0.069 4.420 4.350 0.001 0.000 0.194 296 E C 0.458 177.062 176.600 0.008 0.000 1.062 296 E CA 0.366 56.773 56.400 0.011 0.000 0.867 296 E CB 0.432 30.140 29.700 0.014 0.000 0.888 296 E HN 0.637 nan 8.360 nan 0.000 0.510 297 G N 2.350 111.153 108.800 0.005 0.000 2.246 297 G HA2 -0.314 3.646 3.960 0.001 0.000 0.273 297 G HA3 -0.314 3.646 3.960 0.001 0.000 0.273 297 G C 0.743 175.644 174.900 0.001 0.000 1.055 297 G CA 0.833 45.933 45.100 0.002 0.000 0.851 297 G HN 0.387 nan 8.290 nan 0.000 0.500 298 T N -2.038 112.518 114.554 0.003 0.000 3.174 298 T HA 0.591 4.942 4.350 0.001 0.000 0.269 298 T C 0.889 175.590 174.700 0.002 0.000 1.017 298 T CA -0.402 61.700 62.100 0.004 0.000 0.899 298 T CB 0.332 69.204 68.868 0.008 0.000 1.077 298 T HN 0.410 nan 8.240 nan 0.000 0.552 299 L N 3.229 124.450 121.223 -0.003 0.000 2.397 299 L HA 0.396 4.737 4.340 0.001 0.000 0.271 299 L C 1.189 178.054 176.870 -0.008 0.000 1.148 299 L CA -0.732 54.103 54.840 -0.007 0.000 0.825 299 L CB 0.928 42.976 42.059 -0.019 0.000 1.117 299 L HN 0.366 nan 8.230 nan 0.000 0.456 300 T N -0.774 113.776 114.554 -0.008 0.000 2.882 300 T HA 0.220 4.570 4.350 0.001 0.000 0.287 300 T C -1.826 172.866 174.700 -0.014 0.000 1.014 300 T CA -1.664 60.431 62.100 -0.009 0.000 1.049 300 T CB 1.219 70.082 68.868 -0.008 0.000 1.001 300 T HN 0.349 nan 8.240 nan 0.000 0.525 301 P HA -0.090 nan 4.420 nan 0.000 0.216 301 P C 1.614 178.903 177.300 -0.020 0.000 1.150 301 P CA 1.571 64.662 63.100 -0.014 0.000 0.843 301 P CB -0.297 31.397 31.700 -0.011 0.000 0.787 302 A N -0.266 122.541 122.820 -0.022 0.000 2.015 302 A HA -0.194 4.126 4.320 0.001 0.000 0.219 302 A C 1.932 179.497 177.584 -0.033 0.000 1.163 302 A CA 1.427 53.446 52.037 -0.031 0.000 0.646 302 A CB -0.985 17.997 19.000 -0.031 0.000 0.806 302 A HN 0.234 nan 8.150 nan 0.000 0.448 303 E N -0.869 119.316 120.200 -0.025 0.000 2.502 303 E HA 0.145 4.496 4.350 0.001 0.000 0.194 303 E C 0.511 177.088 176.600 -0.037 0.000 1.062 303 E CA 0.116 56.502 56.400 -0.023 0.000 0.867 303 E CB 0.064 29.756 29.700 -0.015 0.000 0.888 303 E HN 0.576 nan 8.360 nan 0.000 0.510 304 L N 0.903 122.104 121.223 -0.036 0.000 3.014 304 L HA 0.272 4.612 4.340 0.001 0.000 0.263 304 L C 0.495 177.348 176.870 -0.029 0.000 1.207 304 L CA -0.266 54.550 54.840 -0.041 0.000 1.017 304 L CB 0.174 42.211 42.059 -0.035 0.000 1.360 304 L HN 0.011 nan 8.230 nan 0.000 0.560 305 R N -2.123 118.360 120.500 -0.028 0.000 2.831 305 R HA 0.698 5.039 4.340 0.001 0.000 0.266 305 R C 0.322 176.602 176.300 -0.033 0.000 1.051 305 R CA -0.136 55.950 56.100 -0.023 0.000 0.943 305 R CB 1.079 31.365 30.300 -0.022 0.000 1.228 305 R HN -0.083 nan 8.270 nan 0.000 0.467 306 G N 0.455 109.238 108.800 -0.028 0.000 2.143 306 G HA2 -0.332 3.629 3.960 0.001 0.000 0.249 306 G HA3 -0.332 3.629 3.960 0.001 0.000 0.249 306 G C -0.064 174.844 174.900 0.013 0.000 0.981 306 G CA 0.324 45.397 45.100 -0.046 0.000 0.665 306 G HN 1.032 nan 8.290 nan 0.000 0.528 307 S N -0.507 115.220 115.700 0.045 0.000 2.572 307 S HA 0.548 5.018 4.470 0.001 0.000 0.279 307 S C 1.369 176.018 174.600 0.080 0.000 1.341 307 S CA 0.934 59.197 58.200 0.104 0.000 1.043 307 S CB 1.630 64.887 63.200 0.094 0.000 0.887 307 S HN 1.287 nan 8.310 nan 0.000 0.516 308 T N -1.588 113.036 114.554 0.117 0.000 2.971 308 T HA 0.344 4.695 4.350 0.001 0.000 0.252 308 T C -0.229 174.607 174.700 0.226 0.000 1.022 308 T CA -0.232 61.926 62.100 0.097 0.000 0.980 308 T CB -0.386 68.501 68.868 0.032 0.000 1.044 308 T HN 0.609 nan 8.240 nan 0.000 0.501 309 F N 1.072 121.053 119.950 0.052 0.000 2.641 309 F HA 0.585 5.112 4.527 0.001 0.000 0.308 309 F C -1.531 174.322 175.800 0.088 0.000 1.105 309 F CA -0.437 57.598 58.000 0.060 0.000 0.964 309 F CB 2.193 41.214 39.000 0.035 0.000 1.294 309 F HN -0.102 nan 8.300 nan 0.000 0.442 310 T N 3.792 118.202 114.554 -0.239 0.000 2.900 310 T HA 0.685 5.035 4.350 0.001 0.000 0.295 310 T C -1.453 173.268 174.700 0.034 0.000 1.044 310 T CA -0.633 61.465 62.100 -0.004 0.000 0.995 310 T CB 2.029 70.876 68.868 -0.035 0.000 1.072 310 T HN 0.370 nan 8.240 nan 0.000 0.473 311 V N 1.940 121.986 119.914 0.221 0.000 2.555 311 V HA 0.695 4.815 4.120 0.001 0.000 0.302 311 V C -0.119 176.096 176.094 0.202 0.000 1.038 311 V CA -0.740 61.708 62.300 0.247 0.000 0.887 311 V CB 1.987 34.014 31.823 0.341 0.000 0.991 311 V HN 0.893 nan 8.190 nan 0.000 0.434 312 S N 3.402 119.165 115.700 0.105 0.000 2.594 312 S HA 0.324 4.795 4.470 0.001 0.000 0.322 312 S C -0.115 174.368 174.600 -0.195 0.000 1.085 312 S CA -0.592 57.635 58.200 0.046 0.000 1.116 312 S CB 0.204 63.493 63.200 0.148 0.000 0.979 312 S HN 0.742 nan 8.310 nan 0.000 0.465 313 N N 5.021 123.633 118.700 -0.148 0.000 3.298 313 N HA 0.174 4.914 4.740 0.001 0.000 0.292 313 N C 0.578 175.937 175.510 -0.251 0.000 1.271 313 N CA -0.977 51.892 53.050 -0.302 0.000 1.184 313 N CB -0.607 37.640 38.487 -0.400 0.000 1.452 313 N HN 0.699 nan 8.380 nan 0.000 0.534 314 F N -1.117 118.835 119.950 0.003 0.000 2.502 314 F HA 0.302 4.829 4.527 0.000 0.000 0.298 314 F C 1.962 177.755 175.800 -0.012 0.000 1.111 314 F CA 0.086 58.082 58.000 -0.006 0.000 1.445 314 F CB -0.987 38.016 39.000 0.006 0.000 1.081 314 F HN 0.168 nan 8.300 nan 0.000 0.558 315 G N 0.695 109.499 108.800 0.008 0.000 2.442 315 G HA2 -0.182 3.778 3.960 0.001 0.000 0.219 315 G HA3 -0.182 3.778 3.960 0.001 0.000 0.219 315 G C 1.836 176.745 174.900 0.014 0.000 1.141 315 G CA 0.877 46.011 45.100 0.055 0.000 0.763 315 G HN 0.590 nan 8.290 nan 0.000 0.554 316 A N 0.254 123.043 122.820 -0.052 0.000 2.070 316 A HA 0.198 4.519 4.320 0.001 0.000 0.220 316 A C 2.149 179.724 177.584 -0.016 0.000 1.159 316 A CA 0.822 52.822 52.037 -0.061 0.000 0.656 316 A CB -0.206 18.706 19.000 -0.146 0.000 0.800 316 A HN 0.384 nan 8.150 nan 0.000 0.453 317 L N -1.632 119.604 121.223 0.022 0.000 2.592 317 L HA 0.261 4.602 4.340 0.001 0.000 0.227 317 L C 1.570 178.467 176.870 0.045 0.000 1.127 317 L CA 0.487 55.348 54.840 0.035 0.000 0.884 317 L CB -0.140 41.951 42.059 0.053 0.000 1.065 317 L HN 0.532 nan 8.230 nan 0.000 0.457 318 G N 0.077 108.909 108.800 0.054 0.000 2.175 318 G HA2 -0.238 3.722 3.960 0.001 0.000 0.244 318 G HA3 -0.238 3.722 3.960 0.001 0.000 0.244 318 G C 0.207 175.148 174.900 0.068 0.000 0.982 318 G CA -0.114 45.017 45.100 0.051 0.000 0.641 318 G HN 0.087 nan 8.290 nan 0.000 0.527 319 V N 1.839 121.822 119.914 0.115 0.000 2.488 319 V HA 0.236 4.357 4.120 0.001 0.000 0.277 319 V C 1.341 177.534 176.094 0.165 0.000 1.046 319 V CA 0.275 62.641 62.300 0.110 0.000 0.986 319 V CB 1.411 33.283 31.823 0.081 0.000 0.989 319 V HN 0.278 nan 8.190 nan 0.000 0.475 320 D N 3.153 123.608 120.400 0.091 0.000 2.123 320 D HA -0.019 4.621 4.640 0.001 0.000 0.200 320 D C 0.454 176.844 176.300 0.150 0.000 0.976 320 D CA 1.512 55.573 54.000 0.102 0.000 0.831 320 D CB 0.372 41.204 40.800 0.054 0.000 0.974 320 D HN 0.931 nan 8.370 nan 0.000 0.469 321 D N -1.996 118.455 120.400 0.085 0.000 2.654 321 D HA 0.541 5.182 4.640 0.001 0.000 0.231 321 D C -0.502 175.668 176.300 -0.216 0.000 1.239 321 D CA -0.949 53.110 54.000 0.098 0.000 0.790 321 D CB 1.857 42.707 40.800 0.084 0.000 1.480 321 D HN 0.025 nan 8.370 nan 0.000 0.442 322 G N -0.749 107.840 108.800 -0.352 0.000 2.623 322 G HA2 0.526 4.486 3.960 0.001 0.000 0.290 322 G HA3 0.526 4.486 3.960 0.001 0.000 0.290 322 G C -1.744 173.004 174.900 -0.254 0.000 1.437 322 G CA -0.919 43.752 45.100 -0.716 0.000 0.798 322 G HN 0.709 nan 8.290 nan 0.000 0.488 323 V N 2.843 122.640 119.914 -0.195 0.000 2.340 323 V HA 0.445 4.566 4.120 0.001 0.000 0.277 323 V C -1.744 174.354 176.094 0.006 0.000 1.017 323 V CA -0.957 61.331 62.300 -0.020 0.000 0.820 323 V CB 0.889 32.698 31.823 -0.023 0.000 1.028 323 V HN 0.725 nan 8.190 nan 0.000 0.436 324 P HA 0.490 nan 4.420 nan 0.000 0.279 324 P C -0.773 176.571 177.300 0.072 0.000 1.276 324 P CA -0.398 62.774 63.100 0.119 0.000 0.801 324 P CB 1.513 33.349 31.700 0.228 0.000 1.127 325 V N 1.250 121.199 119.914 0.058 0.000 2.435 325 V HA 0.230 4.351 4.120 0.001 0.000 0.290 325 V C 0.835 176.952 176.094 0.040 0.000 1.030 325 V CA -0.820 61.507 62.300 0.045 0.000 0.881 325 V CB 0.980 32.827 31.823 0.039 0.000 0.983 325 V HN 0.392 nan 8.190 nan 0.000 0.445 326 I N 4.016 124.607 120.570 0.034 0.000 2.752 326 I HA -0.024 4.146 4.170 0.001 0.000 0.289 326 I C 0.878 177.020 176.117 0.042 0.000 1.197 326 I CA 0.293 61.603 61.300 0.017 0.000 1.432 326 I CB 0.169 38.180 38.000 0.019 0.000 1.359 326 I HN 0.588 nan 8.210 nan 0.000 0.571 327 N N 5.977 124.686 118.700 0.016 0.000 2.508 327 N HA -0.007 4.733 4.740 0.001 0.000 0.253 327 N C -0.191 175.364 175.510 0.074 0.000 1.145 327 N CA -0.030 53.046 53.050 0.044 0.000 0.973 327 N CB -0.182 38.313 38.487 0.013 0.000 1.305 327 N HN 0.442 nan 8.380 nan 0.000 0.506 328 H N 3.315 122.398 119.070 0.021 0.000 3.038 328 H HA 0.047 4.604 4.556 0.001 0.000 0.338 328 H C -1.537 173.815 175.328 0.040 0.000 1.041 328 H CA -0.680 55.389 56.048 0.034 0.000 1.394 328 H CB 1.006 30.788 29.762 0.034 0.000 1.357 328 H HN 0.443 nan 8.280 nan 0.000 0.600 329 P HA 0.075 nan 4.420 nan 0.000 0.243 329 P C -0.830 176.361 177.300 -0.181 0.000 1.672 329 P CA -0.046 62.701 63.100 -0.590 0.000 1.000 329 P CB -0.002 31.475 31.700 -0.372 0.000 1.562 330 E N 0.037 120.193 120.200 -0.073 0.000 2.409 330 E HA 0.305 4.655 4.350 0.001 0.000 0.257 330 E C 1.119 177.726 176.600 0.011 0.000 1.150 330 E CA -0.239 56.166 56.400 0.007 0.000 0.942 330 E CB 0.644 30.335 29.700 -0.014 0.000 0.979 330 E HN 0.038 nan 8.360 nan 0.000 0.447 331 A N 0.992 123.846 122.820 0.057 0.000 2.220 331 A HA 0.453 4.773 4.320 0.001 0.000 0.211 331 A C 0.432 178.062 177.584 0.076 0.000 1.176 331 A CA 0.815 52.900 52.037 0.080 0.000 0.834 331 A CB 0.339 19.406 19.000 0.111 0.000 0.868 331 A HN 0.499 nan 8.150 nan 0.000 0.488 332 A N -1.036 121.775 122.820 -0.015 0.000 2.608 332 A HA 0.681 5.001 4.320 0.001 0.000 0.292 332 A C -1.302 176.024 177.584 -0.430 0.000 1.066 332 A CA -0.280 51.718 52.037 -0.065 0.000 0.676 332 A CB 0.602 19.672 19.000 0.116 0.000 1.277 332 A HN 0.683 nan 8.150 nan 0.000 0.413 333 I N 0.363 120.760 120.570 -0.289 0.000 2.769 333 I HA 0.718 4.888 4.170 0.001 0.000 0.298 333 I C -1.931 174.148 176.117 -0.063 0.000 1.128 333 I CA -1.187 59.893 61.300 -0.367 0.000 1.031 333 I CB 1.884 39.804 38.000 -0.134 0.000 1.235 333 I HN 0.699 nan 8.210 nan 0.000 0.423 334 L N 6.425 127.674 121.223 0.043 0.000 2.313 334 L HA 0.758 5.098 4.340 0.001 0.000 0.283 334 L C -0.153 176.810 176.870 0.155 0.000 1.013 334 L CA -0.015 54.978 54.840 0.255 0.000 0.816 334 L CB 1.421 43.752 42.059 0.454 0.000 1.236 334 L HN 0.636 nan 8.230 nan 0.000 0.419 335 G N 5.917 114.810 108.800 0.154 0.000 2.332 335 G HA2 0.536 4.496 3.960 0.001 0.000 0.310 335 G HA3 0.536 4.496 3.960 0.001 0.000 0.310 335 G C -0.969 173.812 174.900 -0.200 0.000 1.123 335 G CA -0.578 44.510 45.100 -0.020 0.000 0.873 335 G HN 0.584 nan 8.290 nan 0.000 0.460 336 L N 3.273 124.158 121.223 -0.564 0.000 2.264 336 L HA 0.425 4.765 4.340 0.001 0.000 0.287 336 L C 1.184 177.794 176.870 -0.433 0.000 1.039 336 L CA -0.868 53.775 54.840 -0.329 0.000 0.829 336 L CB 1.133 43.099 42.059 -0.154 0.000 1.211 336 L HN 0.611 nan 8.230 nan 0.000 0.427 337 G N 2.067 110.845 108.800 -0.037 0.000 2.667 337 G HA2 0.410 4.371 3.960 0.001 0.000 0.250 337 G HA3 0.410 4.371 3.960 0.001 0.000 0.250 337 G C 0.228 175.178 174.900 0.082 0.000 1.212 337 G CA -0.311 44.899 45.100 0.183 0.000 0.874 337 G HN 0.768 nan 8.290 nan 0.000 0.561 338 A N 0.053 122.947 122.820 0.122 0.000 2.520 338 A HA 0.340 4.660 4.320 0.001 0.000 0.245 338 A C 0.523 178.136 177.584 0.048 0.000 1.072 338 A CA -0.073 52.006 52.037 0.069 0.000 0.761 338 A CB -0.154 18.890 19.000 0.073 0.000 1.004 338 A HN 0.563 nan 8.150 nan 0.000 0.499 339 I N 3.514 124.102 120.570 0.031 0.000 2.379 339 I HA 0.273 4.443 4.170 0.001 0.000 0.290 339 I C 0.650 176.782 176.117 0.025 0.000 1.063 339 I CA 0.326 61.642 61.300 0.027 0.000 1.351 339 I CB 0.228 38.242 38.000 0.023 0.000 1.410 339 I HN 0.847 nan 8.210 nan 0.000 0.505 340 K N 6.837 127.252 120.400 0.024 0.000 2.578 340 K HA 0.589 4.909 4.320 0.001 0.000 0.287 340 K C -3.185 173.426 176.600 0.018 0.000 1.010 340 K CA -1.965 54.334 56.287 0.020 0.000 0.889 340 K CB 1.660 34.173 32.500 0.021 0.000 1.514 340 K HN -0.029 nan 8.250 nan 0.000 0.424 341 P HA 0.152 nan 4.420 nan 0.000 0.267 341 P C -1.157 176.151 177.300 0.013 0.000 1.209 341 P CA -0.024 63.084 63.100 0.012 0.000 0.763 341 P CB 0.447 32.153 31.700 0.010 0.000 0.816 342 R N 3.856 124.363 120.500 0.013 0.000 2.808 342 R HA 0.537 4.877 4.340 0.001 0.000 0.272 342 R C -2.814 173.492 176.300 0.011 0.000 0.995 342 R CA -2.366 53.742 56.100 0.013 0.000 0.917 342 R CB 1.274 31.584 30.300 0.017 0.000 1.217 342 R HN 0.201 nan 8.270 nan 0.000 0.471 343 P HA 0.097 nan 4.420 nan 0.000 0.276 343 P C -0.864 176.441 177.300 0.009 0.000 1.235 343 P CA -0.381 62.724 63.100 0.008 0.000 0.772 343 P CB 0.937 32.642 31.700 0.008 0.000 0.871 344 V N 0.839 120.758 119.914 0.007 0.000 3.130 344 V HA 0.599 4.719 4.120 0.001 0.000 0.310 344 V C -0.746 175.352 176.094 0.005 0.000 1.158 344 V CA -1.107 61.197 62.300 0.007 0.000 1.029 344 V CB 2.108 33.935 31.823 0.007 0.000 1.057 344 V HN 0.116 nan 8.190 nan 0.000 0.436 345 V N 2.017 121.934 119.914 0.005 0.000 2.407 345 V HA 0.627 4.747 4.120 0.001 0.000 0.278 345 V C -0.203 175.892 176.094 0.003 0.000 1.037 345 V CA -0.284 62.018 62.300 0.004 0.000 0.900 345 V CB 1.220 33.045 31.823 0.004 0.000 0.983 345 V HN 0.752 nan 8.190 nan 0.000 0.459 346 V N 3.391 123.306 119.914 0.002 0.000 2.525 346 V HA 0.670 4.790 4.120 0.001 0.000 0.299 346 V C 0.838 176.933 176.094 0.001 0.000 1.034 346 V CA -0.014 62.287 62.300 0.001 0.000 0.863 346 V CB 1.263 33.087 31.823 0.001 0.000 0.999 346 V HN 1.123 nan 8.190 nan 0.000 0.423 347 G N 3.483 112.283 108.800 0.000 0.000 2.356 347 G HA2 0.055 4.015 3.960 0.001 0.000 0.296 347 G HA3 0.055 4.015 3.960 0.001 0.000 0.296 347 G C 1.235 176.135 174.900 0.000 0.000 1.022 347 G CA 0.904 46.004 45.100 -0.000 0.000 0.961 347 G HN 2.407 nan 8.290 nan 0.000 0.510 348 G N -1.758 107.042 108.800 0.001 0.000 2.184 348 G HA2 -0.249 3.712 3.960 0.001 0.000 0.264 348 G HA3 -0.249 3.712 3.960 0.001 0.000 0.264 348 G C 0.127 175.028 174.900 0.002 0.000 0.975 348 G CA 0.922 46.023 45.100 0.001 0.000 0.642 348 G HN 0.984 nan 8.290 nan 0.000 0.536 349 E N 0.064 120.265 120.200 0.002 0.000 2.179 349 E HA 0.518 4.868 4.350 0.001 0.000 0.275 349 E C 0.193 176.794 176.600 0.002 0.000 0.945 349 E CA -0.796 55.605 56.400 0.002 0.000 0.792 349 E CB 2.262 31.963 29.700 0.001 0.000 1.125 349 E HN 0.128 nan 8.360 nan 0.000 0.397 350 V N 3.178 123.094 119.914 0.003 0.000 2.470 350 V HA 0.152 4.272 4.120 0.001 0.000 0.276 350 V C 0.482 176.578 176.094 0.003 0.000 1.040 350 V CA -0.292 62.010 62.300 0.003 0.000 1.008 350 V CB 0.465 32.291 31.823 0.004 0.000 0.990 350 V HN 0.467 nan 8.190 nan 0.000 0.477 351 V N 2.439 122.355 119.914 0.003 0.000 3.040 351 V HA 0.997 5.118 4.120 0.001 0.000 0.312 351 V C 0.038 176.134 176.094 0.004 0.000 1.115 351 V CA -1.128 61.174 62.300 0.003 0.000 0.998 351 V CB 1.882 33.706 31.823 0.002 0.000 1.042 351 V HN 0.915 nan 8.190 nan 0.000 0.433 352 A N 2.916 125.739 122.820 0.004 0.000 2.331 352 A HA 0.907 5.227 4.320 0.001 0.000 0.283 352 A C 0.017 177.604 177.584 0.005 0.000 1.142 352 A CA -0.543 51.497 52.037 0.005 0.000 0.812 352 A CB 0.351 19.354 19.000 0.005 0.000 1.074 352 A HN 0.798 nan 8.150 nan 0.000 0.497 353 R N 1.856 122.360 120.500 0.006 0.000 2.698 353 R HA 0.479 4.819 4.340 0.001 0.000 0.275 353 R C -3.236 173.069 176.300 0.009 0.000 1.001 353 R CA -2.212 53.892 56.100 0.006 0.000 0.896 353 R CB 1.792 32.095 30.300 0.005 0.000 1.218 353 R HN 0.508 nan 8.270 nan 0.000 0.462 354 P HA 0.060 nan 4.420 nan 0.000 0.271 354 P C -0.266 177.041 177.300 0.012 0.000 1.220 354 P CA 0.192 63.299 63.100 0.011 0.000 0.768 354 P CB 0.699 32.406 31.700 0.011 0.000 0.848 355 T N 0.418 114.982 114.554 0.016 0.000 2.865 355 T HA 0.832 5.182 4.350 0.001 0.000 0.294 355 T C -0.411 174.303 174.700 0.024 0.000 1.119 355 T CA -0.938 61.172 62.100 0.017 0.000 1.007 355 T CB 1.714 70.593 68.868 0.018 0.000 1.225 355 T HN 0.548 nan 8.240 nan 0.000 0.515 356 M N -0.120 119.495 119.600 0.025 0.000 2.465 356 M HA 0.625 5.105 4.480 0.001 0.000 0.284 356 M C -1.658 174.667 176.300 0.042 0.000 1.212 356 M CA -0.623 54.699 55.300 0.037 0.000 0.910 356 M CB 2.193 34.811 32.600 0.030 0.000 1.725 356 M HN 0.512 nan 8.290 nan 0.000 0.477 357 T N 3.795 118.389 114.554 0.066 0.000 2.767 357 T HA 0.585 4.936 4.350 0.001 0.000 0.288 357 T C -0.313 174.443 174.700 0.094 0.000 0.963 357 T CA -0.504 61.643 62.100 0.078 0.000 1.019 357 T CB 0.536 69.462 68.868 0.097 0.000 0.923 357 T HN 0.515 nan 8.240 nan 0.000 0.468 358 L N 3.391 124.656 121.223 0.071 0.000 2.289 358 L HA 0.513 4.853 4.340 0.001 0.000 0.285 358 L C 0.322 177.264 176.870 0.120 0.000 1.049 358 L CA -0.606 54.279 54.840 0.076 0.000 0.804 358 L CB 1.316 43.390 42.059 0.025 0.000 1.195 358 L HN 0.587 nan 8.230 nan 0.000 0.428 359 T N 1.524 116.183 114.554 0.175 0.000 2.840 359 T HA 0.219 4.569 4.350 0.001 0.000 0.287 359 T C -0.889 173.951 174.700 0.233 0.000 0.991 359 T CA -0.348 61.874 62.100 0.203 0.000 0.964 359 T CB 1.431 70.441 68.868 0.236 0.000 0.954 359 T HN 0.615 nan 8.240 nan 0.000 0.438 360 C N 4.872 124.327 119.300 0.258 0.000 2.303 360 C HA 0.753 5.213 4.460 0.001 0.000 0.326 360 C C -0.125 175.080 174.990 0.359 0.000 1.285 360 C CA -0.278 58.938 59.018 0.330 0.000 1.675 360 C CB -0.905 27.076 27.740 0.402 0.000 2.289 360 C HN 0.734 nan 8.230 nan 0.000 0.512 361 V N 7.669 127.748 119.914 0.276 0.000 2.394 361 V HA 0.600 4.721 4.120 0.001 0.000 0.282 361 V C -0.159 176.075 176.094 0.234 0.000 1.031 361 V CA -0.138 62.274 62.300 0.187 0.000 0.881 361 V CB 0.705 32.580 31.823 0.087 0.000 0.982 361 V HN 0.796 nan 8.190 nan 0.000 0.451 362 F N 1.103 121.070 119.950 0.028 0.000 2.599 362 F HA 0.641 5.169 4.527 0.001 0.000 0.311 362 F C -0.347 175.454 175.800 0.001 0.000 1.076 362 F CA -1.302 56.701 58.000 0.005 0.000 0.937 362 F CB 1.330 40.327 39.000 -0.005 0.000 1.282 362 F HN 0.379 nan 8.300 nan 0.000 0.460 363 D N 1.877 122.347 120.400 0.118 0.000 2.349 363 D HA -0.022 4.618 4.640 0.001 0.000 0.266 363 D C 0.668 177.041 176.300 0.122 0.000 1.293 363 D CA 0.592 54.616 54.000 0.039 0.000 0.926 363 D CB 0.097 40.922 40.800 0.043 0.000 1.090 363 D HN 0.705 nan 8.370 nan 0.000 0.502 364 H N 4.452 123.474 119.070 -0.080 0.000 2.556 364 H HA 0.104 4.661 4.556 0.001 0.000 0.268 364 H C 1.285 176.592 175.328 -0.034 0.000 0.996 364 H CA 0.569 56.624 56.048 0.012 0.000 1.157 364 H CB 0.462 30.158 29.762 -0.111 0.000 1.355 364 H HN 0.460 nan 8.280 nan 0.000 0.597 365 R N -0.938 119.542 120.500 -0.033 0.000 2.115 365 R HA -0.026 4.315 4.340 0.001 0.000 0.226 365 R C 2.148 178.476 176.300 0.047 0.000 1.100 365 R CA 1.121 57.077 56.100 -0.239 0.000 0.980 365 R CB 0.358 30.075 30.300 -0.973 0.000 0.875 365 R HN 0.082 nan 8.270 nan 0.000 0.445 366 V N 0.163 120.162 119.914 0.142 0.000 2.436 366 V HA 0.035 4.155 4.120 0.001 0.000 0.240 366 V C 0.749 176.945 176.094 0.171 0.000 1.040 366 V CA 0.724 63.169 62.300 0.242 0.000 1.052 366 V CB 0.438 32.396 31.823 0.225 0.000 0.707 366 V HN -0.063 nan 8.190 nan 0.000 0.469 367 V N 2.416 122.424 119.914 0.157 0.000 2.513 367 V HA 0.465 4.585 4.120 0.001 0.000 0.299 367 V C -0.650 175.450 176.094 0.010 0.000 1.035 367 V CA -0.915 61.413 62.300 0.047 0.000 0.889 367 V CB 1.660 33.457 31.823 -0.044 0.000 0.988 367 V HN 0.649 nan 8.190 nan 0.000 0.440 368 D N 3.016 123.387 120.400 -0.049 0.000 2.440 368 D HA 0.411 5.051 4.640 0.001 0.000 0.258 368 D C 1.298 177.496 176.300 -0.170 0.000 1.092 368 D CA 0.001 53.978 54.000 -0.039 0.000 1.016 368 D CB 1.401 42.265 40.800 0.106 0.000 1.141 368 D HN 0.474 nan 8.370 nan 0.000 0.552 369 G N -0.715 108.061 108.800 -0.041 0.000 2.408 369 G HA2 -0.091 3.869 3.960 0.001 0.000 0.217 369 G HA3 -0.091 3.869 3.960 0.001 0.000 0.217 369 G C 1.420 176.285 174.900 -0.058 0.000 1.150 369 G CA 1.004 46.084 45.100 -0.034 0.000 0.776 369 G HN 0.645 nan 8.290 nan 0.000 0.542 370 A N 0.465 123.274 122.820 -0.018 0.000 1.902 370 A HA -0.066 4.254 4.320 0.001 0.000 0.217 370 A C 2.328 179.890 177.584 -0.038 0.000 1.181 370 A CA 1.898 53.927 52.037 -0.013 0.000 0.623 370 A CB -0.391 18.614 19.000 0.009 0.000 0.818 370 A HN 0.447 nan 8.150 nan 0.000 0.443 371 Q N -0.931 118.828 119.800 -0.067 0.000 2.046 371 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 371 Q C 2.146 178.088 176.000 -0.097 0.000 0.975 371 Q CA 1.486 57.243 55.803 -0.075 0.000 0.836 371 Q CB -0.447 28.238 28.738 -0.088 0.000 0.896 371 Q HN 0.464 nan 8.270 nan 0.000 0.428 372 V N 0.741 120.502 119.914 -0.254 0.000 2.407 372 V HA -0.271 3.849 4.120 0.001 0.000 0.248 372 V C 2.055 178.125 176.094 -0.040 0.000 1.055 372 V CA 2.018 64.168 62.300 -0.250 0.000 1.049 372 V CB -0.573 30.761 31.823 -0.815 0.000 0.662 372 V HN 0.437 nan 8.190 nan 0.000 0.455 373 A N -0.991 121.795 122.820 -0.057 0.000 1.902 373 A HA -0.294 4.027 4.320 0.001 0.000 0.217 373 A C 2.217 179.804 177.584 0.005 0.000 1.181 373 A CA 2.074 54.104 52.037 -0.012 0.000 0.623 373 A CB -0.661 18.336 19.000 -0.005 0.000 0.818 373 A HN 0.703 nan 8.150 nan 0.000 0.443 374 Q N -1.560 118.251 119.800 0.019 0.000 2.084 374 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 374 Q C 1.879 177.922 176.000 0.071 0.000 0.978 374 Q CA 1.966 57.789 55.803 0.033 0.000 0.844 374 Q CB -0.320 28.438 28.738 0.034 0.000 0.898 374 Q HN 0.648 nan 8.270 nan 0.000 0.426 375 F N 0.656 120.571 119.950 -0.057 0.000 2.102 375 F HA -0.211 4.316 4.527 0.001 0.000 0.298 375 F C 1.931 177.708 175.800 -0.038 0.000 1.105 375 F CA 1.454 59.423 58.000 -0.052 0.000 1.239 375 F CB -0.204 38.752 39.000 -0.073 0.000 0.991 375 F HN 0.108 nan 8.300 nan 0.000 0.474 376 M N -0.423 119.035 119.600 -0.237 0.000 2.156 376 M HA -0.166 4.315 4.480 0.001 0.000 0.264 376 M C 2.457 178.626 176.300 -0.218 0.000 1.067 376 M CA 1.190 56.281 55.300 -0.348 0.000 1.131 376 M CB -1.810 30.712 32.600 -0.129 0.000 1.368 376 M HN 0.293 nan 8.290 nan 0.000 0.416 377 C N 0.417 119.648 119.300 -0.114 0.000 2.413 377 C HA -0.168 4.293 4.460 0.001 0.000 0.277 377 C C 2.719 177.656 174.990 -0.087 0.000 1.265 377 C CA 1.148 60.120 59.018 -0.077 0.000 1.752 377 C CB -1.046 26.670 27.740 -0.039 0.000 1.998 377 C HN 0.606 nan 8.230 nan 0.000 0.489 378 E N 0.393 120.537 120.200 -0.093 0.000 2.051 378 E HA -0.223 4.127 4.350 0.001 0.000 0.192 378 E C 2.061 178.593 176.600 -0.113 0.000 0.991 378 E CA 1.039 57.398 56.400 -0.068 0.000 0.799 378 E CB -0.223 29.472 29.700 -0.008 0.000 0.748 378 E HN 0.433 nan 8.360 nan 0.000 0.449 379 L N 1.800 122.881 121.223 -0.236 0.000 2.012 379 L HA -0.201 4.139 4.340 0.001 0.000 0.210 379 L C 2.525 179.299 176.870 -0.160 0.000 1.073 379 L CA 2.050 56.736 54.840 -0.256 0.000 0.748 379 L CB -0.711 41.066 42.059 -0.468 0.000 0.891 379 L HN 0.095 nan 8.230 nan 0.000 0.431 380 R N -0.701 119.712 120.500 -0.144 0.000 2.083 380 R HA -0.194 4.146 4.340 0.001 0.000 0.237 380 R C 1.855 178.119 176.300 -0.060 0.000 1.137 380 R CA 2.049 58.097 56.100 -0.086 0.000 0.951 380 R CB -0.354 29.905 30.300 -0.069 0.000 0.851 380 R HN 0.427 nan 8.270 nan 0.000 0.434 381 D N 0.487 120.853 120.400 -0.058 0.000 2.144 381 D HA -0.121 4.520 4.640 0.001 0.000 0.200 381 D C 2.033 178.313 176.300 -0.033 0.000 0.978 381 D CA 0.945 54.923 54.000 -0.037 0.000 0.833 381 D CB -0.142 40.639 40.800 -0.032 0.000 0.961 381 D HN 0.282 nan 8.370 nan 0.000 0.470 382 L N 0.350 121.549 121.223 -0.040 0.000 2.017 382 L HA -0.141 4.199 4.340 0.001 0.000 0.208 382 L C 2.480 179.330 176.870 -0.034 0.000 1.073 382 L CA 0.870 55.691 54.840 -0.033 0.000 0.745 382 L CB -0.336 41.699 42.059 -0.040 0.000 0.894 382 L HN 0.006 nan 8.230 nan 0.000 0.432 383 I N -0.457 120.086 120.570 -0.044 0.000 2.252 383 I HA -0.252 3.918 4.170 0.001 0.000 0.245 383 I C 2.340 178.444 176.117 -0.022 0.000 1.102 383 I CA 1.301 62.580 61.300 -0.036 0.000 1.385 383 I CB -0.268 37.708 38.000 -0.041 0.000 1.064 383 I HN 0.271 nan 8.210 nan 0.000 0.414 384 E N 0.041 120.227 120.200 -0.022 0.000 2.274 384 E HA -0.032 4.318 4.350 0.001 0.000 0.194 384 E C 0.346 176.941 176.600 -0.009 0.000 0.996 384 E CA 0.621 57.013 56.400 -0.014 0.000 0.840 384 E CB 0.156 29.847 29.700 -0.015 0.000 0.772 384 E HN 0.274 nan 8.360 nan 0.000 0.491 385 S N 1.110 116.804 115.700 -0.010 0.000 2.112 385 S HA 0.145 4.616 4.470 0.001 0.000 0.151 385 S C -2.070 172.528 174.600 -0.002 0.000 1.723 385 S CA -0.862 57.335 58.200 -0.004 0.000 1.263 385 S CB 1.225 64.422 63.200 -0.005 0.000 1.194 385 S HN 0.127 nan 8.310 nan 0.000 0.419 386 P HA 0.073 nan 4.420 nan 0.000 0.235 386 P C 1.135 178.444 177.300 0.015 0.000 1.177 386 P CA 0.384 63.485 63.100 0.002 0.000 0.785 386 P CB 0.499 32.201 31.700 0.002 0.000 0.885 387 E N 0.421 120.637 120.200 0.026 0.000 2.038 387 E HA -0.200 4.150 4.350 0.001 0.000 0.195 387 E C 2.270 178.888 176.600 0.030 0.000 1.000 387 E CA 2.399 58.825 56.400 0.043 0.000 0.803 387 E CB -0.694 29.032 29.700 0.042 0.000 0.750 387 E HN 0.249 nan 8.360 nan 0.000 0.448 388 T N -0.044 114.520 114.554 0.017 0.000 2.746 388 T HA -0.081 4.270 4.350 0.001 0.000 0.267 388 T C 1.893 176.598 174.700 0.007 0.000 1.039 388 T CA 2.103 64.210 62.100 0.012 0.000 1.142 388 T CB -0.557 68.315 68.868 0.007 0.000 0.866 388 T HN 0.228 nan 8.240 nan 0.000 0.444 389 A N 0.303 123.126 122.820 0.004 0.000 2.015 389 A HA 0.353 4.674 4.320 0.001 0.000 0.219 389 A C 1.756 179.332 177.584 -0.013 0.000 1.163 389 A CA 0.697 52.734 52.037 0.000 0.000 0.646 389 A CB -0.184 18.816 19.000 -0.000 0.000 0.806 389 A HN 0.548 nan 8.150 nan 0.000 0.448 390 L N 0.304 121.519 121.223 -0.014 0.000 3.034 390 L HA 0.222 4.562 4.340 0.001 0.000 0.245 390 L C 1.614 178.468 176.870 -0.027 0.000 1.295 390 L CA -0.268 54.552 54.840 -0.034 0.000 1.068 390 L CB 0.363 42.398 42.059 -0.039 0.000 1.426 390 L HN 0.324 nan 8.230 nan 0.000 0.531 391 L N -0.738 120.477 121.223 -0.012 0.000 2.675 391 L HA -0.058 4.283 4.340 0.001 0.000 0.238 391 L C 1.727 178.585 176.870 -0.020 0.000 1.155 391 L CA 1.517 56.355 54.840 -0.002 0.000 0.881 391 L CB -1.078 40.984 42.059 0.005 0.000 1.008 391 L HN 0.523 nan 8.230 nan 0.000 0.443 392 D N -1.822 118.551 120.400 -0.046 0.000 2.339 392 D HA 0.158 4.798 4.640 0.001 0.000 0.217 392 D C 0.584 176.821 176.300 -0.106 0.000 1.050 392 D CA -0.119 53.845 54.000 -0.061 0.000 0.856 392 D CB 0.026 40.789 40.800 -0.062 0.000 0.922 392 D HN 0.582 nan 8.370 nan 0.000 0.518 393 L N 0.000 121.138 121.223 -0.142 0.000 2.949 393 L HA 0.000 4.340 4.340 0.001 0.000 0.249 393 L CA 0.000 54.670 54.840 -0.284 0.000 0.813 393 L CB 0.000 41.730 42.059 -0.547 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502