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 3c4h_1_A DATA FIRST_RESID 176 DATA SEQUENCE SMKRVQPCSL DPATQKLITN IFSKEMFKNT MALMDLDVKK MPLGKLSKQQ DATA SEQUENCE IARGFEALEA LEEALKGPTD GGQSLEELSS HFYTVIPHNF GHSQPPPINS DATA SEQUENCE PELLQAKKDM LLVLADIELA QALQAVSEQE KTVEEVPHPL DRDYQLLKCQ DATA SEQUENCE LQLLDSGAPE YKVIQTYLEQ TGSNHRCPTL QHIWKVNQEG EEDRFQAHSK DATA SEQUENCE LGNRKLLWHG TNMAVVAAIL TSGLRIMPHS GGRVGKGIYF ASENSKSAGY DATA SEQUENCE VIGMKCGAHH VGYMFLGEVA LGREHHINTD NPSLKSPPPG FDSVIARGHT DATA SEQUENCE EPDPTQDTEL ELDGQQVVVP QGQPVPCPEF SSSTFSQSEY LIYQESQCRL DATA SEQUENCE RYLLEVH 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 176 S HA 0.000 nan 4.470 nan 0.000 0.327 176 S C 0.000 174.598 174.600 -0.004 0.000 1.055 176 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 176 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 177 M N 2.447 122.045 119.600 -0.004 0.000 2.220 177 M HA 0.407 4.860 4.480 -0.046 0.000 0.343 177 M C -0.529 175.768 176.300 -0.004 0.000 1.470 177 M CA 0.270 55.567 55.300 -0.005 0.000 1.161 177 M CB -0.223 32.375 32.600 -0.004 0.000 1.737 177 M HN 0.457 nan 8.290 nan 0.000 0.464 178 K N 3.890 124.287 120.400 -0.006 0.000 2.326 178 K HA 0.137 4.429 4.320 -0.046 0.000 0.275 178 K C -0.068 176.529 176.600 -0.006 0.000 1.018 178 K CA -0.259 56.025 56.287 -0.006 0.000 0.962 178 K CB 0.578 33.073 32.500 -0.008 0.000 0.953 178 K HN 0.613 nan 8.250 nan 0.000 0.475 179 R N 2.223 122.722 120.500 -0.002 0.000 2.438 179 R HA 0.124 4.436 4.340 -0.046 0.000 0.287 179 R C -0.871 175.429 176.300 0.001 0.000 1.077 179 R CA -0.429 55.672 56.100 0.001 0.000 1.034 179 R CB 0.649 30.953 30.300 0.006 0.000 0.993 179 R HN 0.294 nan 8.270 nan 0.000 0.459 180 V N 5.592 125.506 119.914 0.000 0.000 2.383 180 V HA 0.140 4.232 4.120 -0.046 0.000 0.275 180 V C 0.094 176.205 176.094 0.029 0.000 1.036 180 V CA -0.498 61.802 62.300 0.001 0.000 0.889 180 V CB 1.262 33.068 31.823 -0.028 0.000 0.985 180 V HN 0.833 nan 8.190 nan 0.000 0.459 181 Q N 5.534 125.360 119.800 0.044 0.000 2.340 181 Q HA 0.301 4.613 4.340 -0.046 0.000 0.249 181 Q C -2.309 173.747 176.000 0.093 0.000 0.957 181 Q CA -1.631 54.205 55.803 0.055 0.000 0.882 181 Q CB 0.613 29.379 28.738 0.046 0.000 1.235 181 Q HN 0.486 nan 8.270 nan 0.000 0.439 182 P HA -0.098 nan 4.420 nan 0.000 0.268 182 P C -0.673 176.650 177.300 0.037 0.000 1.208 182 P CA -0.201 62.940 63.100 0.069 0.000 0.777 182 P CB 0.450 32.167 31.700 0.028 0.000 0.875 183 C N 2.473 121.731 119.300 -0.070 0.000 2.632 183 C HA 0.122 4.554 4.460 -0.046 0.000 0.415 183 C C 2.081 176.993 174.990 -0.130 0.000 1.332 183 C CA 0.698 59.579 59.018 -0.228 0.000 1.874 183 C CB -1.066 26.267 27.740 -0.677 0.000 2.596 183 C HN 0.718 nan 8.230 nan 0.000 0.590 184 S N 5.023 120.667 115.700 -0.093 0.000 2.528 184 S HA 0.150 4.592 4.470 -0.046 0.000 0.219 184 S C 0.285 174.822 174.600 -0.105 0.000 0.985 184 S CA 0.124 58.280 58.200 -0.073 0.000 0.914 184 S CB -0.327 62.848 63.200 -0.040 0.000 0.776 184 S HN 0.720 nan 8.310 nan 0.000 0.526 185 L N 2.932 124.066 121.223 -0.149 0.000 2.350 185 L HA 0.431 4.743 4.340 -0.046 0.000 0.275 185 L C 0.154 176.959 176.870 -0.107 0.000 1.099 185 L CA -0.933 53.809 54.840 -0.162 0.000 0.808 185 L CB 0.496 42.430 42.059 -0.208 0.000 1.149 185 L HN 0.291 nan 8.230 nan 0.000 0.442 186 D N 1.724 122.081 120.400 -0.072 0.000 2.357 186 D HA 0.115 4.727 4.640 -0.046 0.000 0.242 186 D C -2.015 174.269 176.300 -0.026 0.000 1.153 186 D CA -1.226 52.751 54.000 -0.038 0.000 0.918 186 D CB 0.509 41.299 40.800 -0.018 0.000 1.181 186 D HN 0.207 nan 8.370 nan 0.000 0.435 187 P HA -0.212 nan 4.420 nan 0.000 0.216 187 P C 1.229 178.540 177.300 0.018 0.000 1.153 187 P CA 2.085 65.185 63.100 -0.000 0.000 0.858 187 P CB -0.152 31.553 31.700 0.009 0.000 0.789 188 A N -0.806 121.998 122.820 -0.028 0.000 1.877 188 A HA -0.174 4.118 4.320 -0.046 0.000 0.216 188 A C 2.273 179.990 177.584 0.222 0.000 1.186 188 A CA 2.517 54.508 52.037 -0.076 0.000 0.620 188 A CB -1.900 16.719 19.000 -0.636 0.000 0.822 188 A HN 0.182 nan 8.150 nan 0.000 0.443 189 T N 0.098 114.797 114.554 0.242 0.000 2.821 189 T HA -0.162 4.160 4.350 -0.046 0.000 0.267 189 T C 2.033 176.745 174.700 0.020 0.000 1.046 189 T CA 1.572 63.770 62.100 0.164 0.000 1.139 189 T CB -0.285 68.638 68.868 0.091 0.000 0.871 189 T HN 0.585 nan 8.240 nan 0.000 0.454 190 Q N 0.727 120.535 119.800 0.014 0.000 2.096 190 Q HA -0.172 4.140 4.340 -0.046 0.000 0.204 190 Q C 2.619 178.654 176.000 0.059 0.000 0.982 190 Q CA 1.543 57.354 55.803 0.013 0.000 0.850 190 Q CB -0.240 28.492 28.738 -0.010 0.000 0.901 190 Q HN 0.382 nan 8.270 nan 0.000 0.422 191 K N 0.951 121.405 120.400 0.090 0.000 2.025 191 K HA -0.142 4.150 4.320 -0.046 0.000 0.207 191 K C 2.073 178.751 176.600 0.129 0.000 1.049 191 K CA 1.054 57.417 56.287 0.126 0.000 0.933 191 K CB -0.801 31.802 32.500 0.171 0.000 0.714 191 K HN 0.325 nan 8.250 nan 0.000 0.438 192 L N 0.792 122.081 121.223 0.110 0.000 2.013 192 L HA -0.094 4.218 4.340 -0.046 0.000 0.212 192 L C 2.270 179.076 176.870 -0.108 0.000 1.073 192 L CA 2.024 56.828 54.840 -0.060 0.000 0.753 192 L CB -0.517 41.280 42.059 -0.436 0.000 0.890 192 L HN 0.287 nan 8.230 nan 0.000 0.432 193 I N -0.491 120.063 120.570 -0.026 0.000 2.315 193 I HA -0.223 3.919 4.170 -0.046 0.000 0.248 193 I C 2.379 178.600 176.117 0.173 0.000 1.117 193 I CA 1.606 62.971 61.300 0.108 0.000 1.404 193 I CB -1.896 36.197 38.000 0.155 0.000 1.071 193 I HN 0.335 nan 8.210 nan 0.000 0.419 194 T N 1.499 116.122 114.554 0.114 0.000 2.708 194 T HA -0.138 4.185 4.350 -0.046 0.000 0.266 194 T C 1.743 176.482 174.700 0.065 0.000 1.037 194 T CA 1.458 63.624 62.100 0.109 0.000 1.146 194 T CB -0.259 68.663 68.868 0.091 0.000 0.865 194 T HN 0.258 nan 8.240 nan 0.000 0.435 195 N N 1.697 120.421 118.700 0.039 0.000 2.069 195 N HA -0.062 4.650 4.740 -0.046 0.000 0.191 195 N C 1.918 177.341 175.510 -0.145 0.000 1.031 195 N CA 1.244 54.293 53.050 -0.000 0.000 0.852 195 N CB -0.503 38.059 38.487 0.126 0.000 1.018 195 N HN 0.640 nan 8.380 nan 0.000 0.423 196 I N -4.028 116.406 120.570 -0.226 0.000 3.251 196 I HA 0.123 4.266 4.170 -0.046 0.000 0.277 196 I C 0.487 176.243 176.117 -0.601 0.000 1.268 196 I CA 0.841 61.876 61.300 -0.443 0.000 1.449 196 I CB -0.178 37.507 38.000 -0.526 0.000 1.083 196 I HN -0.188 nan 8.210 nan 0.000 0.464 197 F N 1.202 121.070 119.950 -0.137 0.000 2.653 197 F HA 0.317 4.817 4.527 -0.046 0.000 0.304 197 F C 1.460 177.221 175.800 -0.064 0.000 1.092 197 F CA -0.458 57.550 58.000 0.012 0.000 1.279 197 F CB 0.088 39.146 39.000 0.097 0.000 1.044 197 F HN -0.052 nan 8.300 nan 0.000 0.564 198 S N 0.934 116.550 115.700 -0.140 0.000 2.525 198 S HA 0.023 4.466 4.470 -0.046 0.000 0.285 198 S C 1.446 175.995 174.600 -0.085 0.000 1.283 198 S CA -0.231 57.915 58.200 -0.089 0.000 1.072 198 S CB 0.635 63.765 63.200 -0.116 0.000 0.867 198 S HN 0.373 nan 8.310 nan 0.000 0.492 199 K N 3.229 123.696 120.400 0.111 0.000 2.097 199 K HA -0.103 4.189 4.320 -0.046 0.000 0.205 199 K C 1.907 178.580 176.600 0.123 0.000 1.050 199 K CA 1.370 57.780 56.287 0.206 0.000 0.938 199 K CB -0.134 32.461 32.500 0.158 0.000 0.718 199 K HN 0.613 nan 8.250 nan 0.000 0.442 200 E N 1.110 121.338 120.200 0.047 0.000 2.058 200 E HA -0.202 4.120 4.350 -0.046 0.000 0.194 200 E C 1.851 178.452 176.600 0.001 0.000 0.997 200 E CA 1.259 57.671 56.400 0.021 0.000 0.801 200 E CB -0.076 29.625 29.700 0.002 0.000 0.746 200 E HN 0.122 nan 8.360 nan 0.000 0.450 201 M N -0.488 119.072 119.600 -0.067 0.000 2.086 201 M HA -0.164 4.288 4.480 -0.046 0.000 0.261 201 M C 1.663 177.928 176.300 -0.059 0.000 1.067 201 M CA 1.582 56.812 55.300 -0.118 0.000 1.116 201 M CB -0.640 31.816 32.600 -0.241 0.000 1.348 201 M HN 0.132 nan 8.290 nan 0.000 0.407 202 F N 1.147 121.107 119.950 0.017 0.000 2.126 202 F HA -0.195 4.304 4.527 -0.046 0.000 0.299 202 F C 2.452 178.250 175.800 -0.003 0.000 1.096 202 F CA 1.578 59.583 58.000 0.009 0.000 1.255 202 F CB -0.947 38.063 39.000 0.017 0.000 0.997 202 F HN 0.227 nan 8.300 nan 0.000 0.479 203 K N -0.238 120.274 120.400 0.187 0.000 2.097 203 K HA -0.134 4.158 4.320 -0.046 0.000 0.205 203 K C 1.819 178.445 176.600 0.042 0.000 1.050 203 K CA 1.170 57.509 56.287 0.087 0.000 0.938 203 K CB -0.300 32.236 32.500 0.061 0.000 0.718 203 K HN 0.165 nan 8.250 nan 0.000 0.442 204 N N 0.610 119.331 118.700 0.035 0.000 2.061 204 N HA -0.140 4.572 4.740 -0.046 0.000 0.193 204 N C 1.769 177.290 175.510 0.018 0.000 1.030 204 N CA 1.713 54.771 53.050 0.013 0.000 0.856 204 N CB -0.806 37.683 38.487 0.005 0.000 1.023 204 N HN 0.129 nan 8.380 nan 0.000 0.424 205 T N 1.559 116.140 114.554 0.045 0.000 2.720 205 T HA -0.089 4.233 4.350 -0.046 0.000 0.268 205 T C 2.074 176.789 174.700 0.025 0.000 1.037 205 T CA 1.198 63.329 62.100 0.052 0.000 1.144 205 T CB -0.176 68.754 68.868 0.104 0.000 0.864 205 T HN 0.224 nan 8.240 nan 0.000 0.444 206 M N 0.921 120.533 119.600 0.020 0.000 2.086 206 M HA -0.045 4.407 4.480 -0.046 0.000 0.261 206 M C 2.844 179.098 176.300 -0.078 0.000 1.067 206 M CA 1.642 56.921 55.300 -0.035 0.000 1.116 206 M CB -0.483 32.095 32.600 -0.037 0.000 1.348 206 M HN 0.308 nan 8.290 nan 0.000 0.407 207 A N 0.329 123.111 122.820 -0.063 0.000 1.933 207 A HA -0.115 4.177 4.320 -0.046 0.000 0.218 207 A C 2.080 179.613 177.584 -0.086 0.000 1.175 207 A CA 1.365 53.349 52.037 -0.088 0.000 0.628 207 A CB -0.941 18.021 19.000 -0.063 0.000 0.814 207 A HN 0.470 nan 8.150 nan 0.000 0.444 208 L N -1.292 119.903 121.223 -0.047 0.000 2.275 208 L HA -0.041 4.272 4.340 -0.046 0.000 0.215 208 L C 2.120 178.972 176.870 -0.031 0.000 1.119 208 L CA 0.808 55.629 54.840 -0.030 0.000 0.790 208 L CB -0.270 41.786 42.059 -0.005 0.000 0.919 208 L HN 0.408 nan 8.230 nan 0.000 0.443 209 M N -0.852 118.720 119.600 -0.046 0.000 2.453 209 M HA 0.053 4.506 4.480 -0.046 0.000 0.239 209 M C -0.238 176.001 176.300 -0.102 0.000 1.151 209 M CA 0.197 55.476 55.300 -0.035 0.000 0.989 209 M CB 0.319 32.907 32.600 -0.020 0.000 1.548 209 M HN 0.095 nan 8.290 nan 0.000 0.479 210 D N 0.594 120.881 120.400 -0.189 0.000 3.068 210 D HA -0.138 4.474 4.640 -0.046 0.000 0.218 210 D C -0.362 175.647 176.300 -0.486 0.000 1.145 210 D CA 0.690 54.456 54.000 -0.391 0.000 0.896 210 D CB -1.700 38.795 40.800 -0.508 0.000 1.105 210 D HN 0.374 nan 8.370 nan 0.000 0.423 211 L N 0.753 121.744 121.223 -0.387 0.000 2.395 211 L HA 0.239 4.551 4.340 -0.046 0.000 0.269 211 L C 1.074 177.787 176.870 -0.260 0.000 1.133 211 L CA -0.214 54.383 54.840 -0.404 0.000 0.812 211 L CB 0.691 42.565 42.059 -0.308 0.000 1.125 211 L HN -0.163 nan 8.230 nan 0.000 0.452 212 D N 1.646 121.923 120.400 -0.205 0.000 2.422 212 D HA 0.103 4.715 4.640 -0.046 0.000 0.227 212 D C 0.838 177.084 176.300 -0.089 0.000 1.190 212 D CA -0.179 53.748 54.000 -0.123 0.000 0.905 212 D CB 1.480 42.239 40.800 -0.069 0.000 1.034 212 D HN 0.232 nan 8.370 nan 0.000 0.507 213 V N 4.604 124.471 119.914 -0.078 0.000 2.626 213 V HA -0.197 3.895 4.120 -0.046 0.000 0.252 213 V C 2.368 178.443 176.094 -0.031 0.000 1.067 213 V CA 1.342 63.611 62.300 -0.051 0.000 1.081 213 V CB -0.278 31.523 31.823 -0.037 0.000 0.686 213 V HN 0.494 nan 8.190 nan 0.000 0.468 214 K N 0.164 120.551 120.400 -0.022 0.000 2.103 214 K HA -0.091 4.201 4.320 -0.046 0.000 0.204 214 K C 2.105 178.699 176.600 -0.009 0.000 1.052 214 K CA 1.030 57.313 56.287 -0.007 0.000 0.945 214 K CB -0.124 32.383 32.500 0.010 0.000 0.722 214 K HN 0.412 nan 8.250 nan 0.000 0.443 215 K N -0.199 120.193 120.400 -0.014 0.000 2.361 215 K HA 0.125 4.417 4.320 -0.046 0.000 0.196 215 K C 0.904 177.486 176.600 -0.030 0.000 1.039 215 K CA 0.448 56.726 56.287 -0.016 0.000 1.001 215 K CB 0.370 32.865 32.500 -0.009 0.000 0.795 215 K HN 0.062 nan 8.250 nan 0.000 0.495 216 M N 1.721 121.296 119.600 -0.042 0.000 2.746 216 M HA 0.240 4.692 4.480 -0.046 0.000 0.209 216 M C -2.673 173.600 176.300 -0.044 0.000 1.077 216 M CA -1.948 53.320 55.300 -0.052 0.000 0.695 216 M CB 1.412 33.966 32.600 -0.078 0.000 1.416 216 M HN -0.271 nan 8.290 nan 0.000 0.459 217 P HA 0.014 nan 4.420 nan 0.000 0.268 217 P C 0.911 178.194 177.300 -0.028 0.000 1.208 217 P CA -0.014 63.073 63.100 -0.022 0.000 0.777 217 P CB 0.841 32.533 31.700 -0.014 0.000 0.875 218 L N 1.404 122.615 121.223 -0.019 0.000 2.042 218 L HA -0.166 4.146 4.340 -0.046 0.000 0.210 218 L C 2.287 179.133 176.870 -0.041 0.000 1.076 218 L CA 2.206 57.025 54.840 -0.034 0.000 0.749 218 L CB -1.041 41.017 42.059 -0.002 0.000 0.893 218 L HN 0.595 nan 8.230 nan 0.000 0.432 219 G N -1.216 107.572 108.800 -0.021 0.000 2.744 219 G HA2 -0.188 3.745 3.960 -0.046 0.000 0.211 219 G HA3 -0.188 3.745 3.960 -0.046 0.000 0.211 219 G C 1.587 176.473 174.900 -0.023 0.000 1.143 219 G CA 0.137 45.225 45.100 -0.020 0.000 0.788 219 G HN 0.265 nan 8.290 nan 0.000 0.534 220 K N -0.632 119.752 120.400 -0.027 0.000 2.352 220 K HA 0.218 4.511 4.320 -0.046 0.000 0.194 220 K C 0.298 176.878 176.600 -0.034 0.000 1.038 220 K CA -0.523 55.748 56.287 -0.027 0.000 1.023 220 K CB -0.023 32.462 32.500 -0.025 0.000 0.840 220 K HN 0.085 nan 8.250 nan 0.000 0.519 221 L N 2.179 123.375 121.223 -0.045 0.000 2.601 221 L HA -0.044 4.269 4.340 -0.046 0.000 0.277 221 L C 0.075 176.922 176.870 -0.039 0.000 1.219 221 L CA 0.796 55.605 54.840 -0.052 0.000 0.915 221 L CB 0.660 42.676 42.059 -0.073 0.000 1.160 221 L HN 0.202 nan 8.230 nan 0.000 0.494 222 S N 2.285 117.967 115.700 -0.030 0.000 2.599 222 S HA 0.539 4.981 4.470 -0.046 0.000 0.287 222 S C 0.605 175.204 174.600 -0.002 0.000 1.105 222 S CA -1.008 57.183 58.200 -0.015 0.000 0.899 222 S CB 1.698 64.892 63.200 -0.010 0.000 1.100 222 S HN 0.519 nan 8.310 nan 0.000 0.482 223 K N 0.571 120.978 120.400 0.011 0.000 2.097 223 K HA -0.146 4.146 4.320 -0.046 0.000 0.205 223 K C 2.176 178.802 176.600 0.044 0.000 1.050 223 K CA 1.440 57.747 56.287 0.033 0.000 0.938 223 K CB -0.236 32.284 32.500 0.032 0.000 0.718 223 K HN 0.759 nan 8.250 nan 0.000 0.442 224 Q N 1.423 121.241 119.800 0.029 0.000 2.061 224 Q HA -0.263 4.049 4.340 -0.046 0.000 0.204 224 Q C 2.303 178.320 176.000 0.028 0.000 0.984 224 Q CA 1.650 57.472 55.803 0.032 0.000 0.846 224 Q CB 0.039 28.790 28.738 0.022 0.000 0.902 224 Q HN 0.318 nan 8.270 nan 0.000 0.421 225 Q N 0.047 119.850 119.800 0.006 0.000 2.050 225 Q HA -0.185 4.127 4.340 -0.046 0.000 0.202 225 Q C 2.095 178.081 176.000 -0.024 0.000 0.980 225 Q CA 1.712 57.502 55.803 -0.021 0.000 0.840 225 Q CB -0.142 28.571 28.738 -0.042 0.000 0.898 225 Q HN 0.530 nan 8.270 nan 0.000 0.424 226 I N 0.611 121.180 120.570 -0.002 0.000 2.208 226 I HA -0.299 3.843 4.170 -0.046 0.000 0.245 226 I C 2.385 178.577 176.117 0.124 0.000 1.097 226 I CA 1.105 62.413 61.300 0.014 0.000 1.363 226 I CB -0.324 37.714 38.000 0.064 0.000 1.051 226 I HN 0.283 nan 8.210 nan 0.000 0.413 227 A N 0.537 123.457 122.820 0.167 0.000 1.902 227 A HA -0.199 4.093 4.320 -0.046 0.000 0.217 227 A C 2.379 180.069 177.584 0.176 0.000 1.181 227 A CA 1.436 53.606 52.037 0.222 0.000 0.623 227 A CB -0.537 18.549 19.000 0.144 0.000 0.818 227 A HN 0.297 nan 8.150 nan 0.000 0.443 228 R N -0.860 119.698 120.500 0.097 0.000 2.120 228 R HA -0.104 4.208 4.340 -0.046 0.000 0.234 228 R C 2.331 178.662 176.300 0.051 0.000 1.123 228 R CA 1.067 57.212 56.100 0.075 0.000 0.975 228 R CB -0.529 29.794 30.300 0.038 0.000 0.866 228 R HN 0.550 nan 8.270 nan 0.000 0.446 229 G N 0.197 108.991 108.800 -0.010 0.000 2.404 229 G HA2 -0.235 3.698 3.960 -0.046 0.000 0.215 229 G HA3 -0.235 3.698 3.960 -0.046 0.000 0.215 229 G C 1.055 175.976 174.900 0.034 0.000 1.174 229 G CA 0.369 45.452 45.100 -0.029 0.000 0.780 229 G HN 0.148 nan 8.290 nan 0.000 0.537 230 F N 1.435 121.401 119.950 0.027 0.000 2.171 230 F HA 0.020 4.519 4.527 -0.047 0.000 0.300 230 F C 2.748 178.500 175.800 -0.080 0.000 1.090 230 F CA 1.347 59.275 58.000 -0.120 0.000 1.293 230 F CB -0.232 38.661 39.000 -0.179 0.000 1.013 230 F HN 0.235 nan 8.300 nan 0.000 0.486 231 E N -0.318 120.000 120.200 0.196 0.000 2.153 231 E HA -0.170 4.152 4.350 -0.046 0.000 0.194 231 E C 2.377 179.062 176.600 0.141 0.000 0.988 231 E CA 0.931 57.424 56.400 0.155 0.000 0.811 231 E CB -0.301 29.488 29.700 0.149 0.000 0.746 231 E HN 0.384 nan 8.360 nan 0.000 0.466 232 A N 1.122 124.035 122.820 0.155 0.000 1.929 232 A HA -0.083 4.210 4.320 -0.046 0.000 0.216 232 A C 2.161 179.777 177.584 0.053 0.000 1.176 232 A CA 0.719 52.861 52.037 0.174 0.000 0.628 232 A CB -0.405 18.724 19.000 0.215 0.000 0.816 232 A HN 0.107 nan 8.150 nan 0.000 0.444 233 L N -0.743 120.467 121.223 -0.022 0.000 2.093 233 L HA -0.162 4.150 4.340 -0.046 0.000 0.208 233 L C 2.519 179.368 176.870 -0.035 0.000 1.085 233 L CA 1.353 56.109 54.840 -0.139 0.000 0.755 233 L CB -0.592 41.347 42.059 -0.200 0.000 0.904 233 L HN 0.466 nan 8.230 nan 0.000 0.435 234 E N 0.371 120.593 120.200 0.036 0.000 2.077 234 E HA -0.221 4.101 4.350 -0.046 0.000 0.193 234 E C 2.316 178.950 176.600 0.056 0.000 0.989 234 E CA 1.213 57.663 56.400 0.083 0.000 0.800 234 E CB -0.148 29.633 29.700 0.134 0.000 0.746 234 E HN 0.493 nan 8.360 nan 0.000 0.452 235 A N 1.021 123.872 122.820 0.053 0.000 1.933 235 A HA -0.142 4.150 4.320 -0.046 0.000 0.218 235 A C 2.164 179.759 177.584 0.018 0.000 1.175 235 A CA 0.947 53.009 52.037 0.041 0.000 0.628 235 A CB -0.545 18.489 19.000 0.057 0.000 0.814 235 A HN 0.143 nan 8.150 nan 0.000 0.444 236 L N -0.891 120.329 121.223 -0.005 0.000 2.093 236 L HA -0.190 4.123 4.340 -0.046 0.000 0.208 236 L C 2.649 179.504 176.870 -0.025 0.000 1.085 236 L CA 1.733 56.552 54.840 -0.035 0.000 0.755 236 L CB -0.328 41.668 42.059 -0.104 0.000 0.904 236 L HN 0.596 nan 8.230 nan 0.000 0.435 237 E N -0.138 120.055 120.200 -0.011 0.000 2.077 237 E HA -0.234 4.088 4.350 -0.046 0.000 0.193 237 E C 1.982 178.591 176.600 0.014 0.000 0.989 237 E CA 1.067 57.471 56.400 0.008 0.000 0.800 237 E CB 0.201 29.923 29.700 0.037 0.000 0.746 237 E HN 0.378 nan 8.360 nan 0.000 0.452 238 E N 0.091 120.303 120.200 0.020 0.000 2.106 238 E HA -0.153 4.170 4.350 -0.046 0.000 0.192 238 E C 1.913 178.520 176.600 0.012 0.000 0.984 238 E CA 0.952 57.364 56.400 0.019 0.000 0.806 238 E CB -0.184 29.530 29.700 0.024 0.000 0.750 238 E HN 0.352 nan 8.360 nan 0.000 0.458 239 A N 1.033 123.857 122.820 0.007 0.000 1.930 239 A HA -0.083 4.210 4.320 -0.046 0.000 0.217 239 A C 2.349 179.934 177.584 0.001 0.000 1.175 239 A CA 0.785 52.824 52.037 0.003 0.000 0.627 239 A CB -0.542 18.459 19.000 0.001 0.000 0.815 239 A HN 0.148 nan 8.150 nan 0.000 0.443 240 L N -0.808 120.414 121.223 -0.002 0.000 2.056 240 L HA -0.127 4.185 4.340 -0.046 0.000 0.207 240 L C 2.232 179.104 176.870 0.003 0.000 1.078 240 L CA 1.409 56.247 54.840 -0.003 0.000 0.749 240 L CB -0.326 41.728 42.059 -0.008 0.000 0.901 240 L HN 0.295 nan 8.230 nan 0.000 0.433 241 K N 0.288 120.693 120.400 0.007 0.000 2.555 241 K HA 0.090 4.382 4.320 -0.046 0.000 0.193 241 K C 0.803 177.408 176.600 0.009 0.000 1.032 241 K CA 0.396 56.689 56.287 0.010 0.000 1.004 241 K CB -0.157 32.351 32.500 0.014 0.000 0.804 241 K HN 0.401 nan 8.250 nan 0.000 0.496 242 G N 2.426 111.230 108.800 0.007 0.000 2.860 242 G HA2 -0.215 3.718 3.960 -0.046 0.000 0.553 242 G HA3 -0.215 3.718 3.960 -0.046 0.000 0.553 242 G C -2.287 172.617 174.900 0.007 0.000 1.439 242 G CA -0.729 44.374 45.100 0.006 0.000 0.879 242 G HN 0.125 nan 8.290 nan 0.000 0.545 243 P HA 0.495 nan 4.420 nan 0.000 0.317 243 P C 0.133 177.436 177.300 0.004 0.000 1.307 243 P CA -0.284 62.819 63.100 0.005 0.000 0.749 243 P CB 0.132 31.835 31.700 0.004 0.000 1.377 244 T N 0.229 114.785 114.554 0.003 0.000 2.754 244 T HA 0.355 4.677 4.350 -0.046 0.000 0.282 244 T C 0.750 175.452 174.700 0.003 0.000 0.923 244 T CA 0.863 62.965 62.100 0.003 0.000 1.164 244 T CB -1.126 67.744 68.868 0.003 0.000 0.873 244 T HN 0.569 nan 8.240 nan 0.000 0.537 245 D N 1.567 121.969 120.400 0.004 0.000 2.503 245 D HA 0.459 5.071 4.640 -0.046 0.000 0.218 245 D C 1.436 177.738 176.300 0.003 0.000 1.183 245 D CA 0.020 54.022 54.000 0.004 0.000 0.827 245 D CB -0.286 40.517 40.800 0.004 0.000 1.034 245 D HN 0.913 nan 8.370 nan 0.000 0.510 246 G N -0.574 108.227 108.800 0.003 0.000 2.136 246 G HA2 0.098 4.031 3.960 -0.046 0.000 0.242 246 G HA3 0.098 4.031 3.960 -0.046 0.000 0.242 246 G C 0.969 175.871 174.900 0.003 0.000 0.989 246 G CA 0.478 45.579 45.100 0.003 0.000 0.682 246 G HN 1.338 nan 8.290 nan 0.000 0.522 247 G N -0.865 107.937 108.800 0.003 0.000 2.525 247 G HA2 0.504 4.437 3.960 -0.046 0.000 0.276 247 G HA3 0.504 4.437 3.960 -0.046 0.000 0.276 247 G C 0.333 175.234 174.900 0.003 0.000 1.388 247 G CA -0.116 44.986 45.100 0.003 0.000 1.050 247 G HN 0.592 nan 8.290 nan 0.000 0.520 248 Q N -0.499 119.303 119.800 0.003 0.000 2.421 248 Q HA 0.329 4.641 4.340 -0.046 0.000 0.255 248 Q C 0.939 176.944 176.000 0.009 0.000 1.013 248 Q CA -0.052 55.754 55.803 0.005 0.000 0.895 248 Q CB 0.824 29.564 28.738 0.004 0.000 1.271 248 Q HN 0.644 nan 8.270 nan 0.000 0.460 249 S N 1.069 116.776 115.700 0.012 0.000 2.608 249 S HA 0.129 4.572 4.470 -0.046 0.000 0.261 249 S C 0.997 175.606 174.600 0.014 0.000 1.314 249 S CA -0.570 57.637 58.200 0.012 0.000 0.992 249 S CB 0.447 63.655 63.200 0.013 0.000 0.935 249 S HN 0.643 nan 8.310 nan 0.000 0.564 250 L N 0.451 121.680 121.223 0.009 0.000 2.093 250 L HA -0.080 4.233 4.340 -0.046 0.000 0.208 250 L C 3.116 179.997 176.870 0.018 0.000 1.085 250 L CA 1.352 56.195 54.840 0.005 0.000 0.755 250 L CB -0.954 41.103 42.059 -0.003 0.000 0.904 250 L HN 0.734 nan 8.230 nan 0.000 0.435 251 E N -0.254 119.962 120.200 0.026 0.000 2.077 251 E HA -0.278 4.045 4.350 -0.046 0.000 0.193 251 E C 1.959 178.598 176.600 0.064 0.000 0.989 251 E CA 1.297 57.724 56.400 0.045 0.000 0.800 251 E CB -0.189 29.531 29.700 0.034 0.000 0.746 251 E HN 0.583 nan 8.360 nan 0.000 0.452 252 E N -0.144 120.087 120.200 0.051 0.000 2.072 252 E HA -0.106 4.216 4.350 -0.046 0.000 0.191 252 E C 2.124 178.774 176.600 0.083 0.000 0.985 252 E CA 0.918 57.355 56.400 0.061 0.000 0.801 252 E CB -0.094 29.630 29.700 0.039 0.000 0.750 252 E HN 0.307 nan 8.360 nan 0.000 0.452 253 L N 0.136 121.398 121.223 0.064 0.000 2.240 253 L HA -0.057 4.256 4.340 -0.046 0.000 0.211 253 L C 2.477 179.390 176.870 0.072 0.000 1.106 253 L CA 0.427 55.315 54.840 0.079 0.000 0.793 253 L CB -0.023 42.061 42.059 0.041 0.000 0.927 253 L HN 0.068 nan 8.230 nan 0.000 0.446 254 S N -0.848 114.874 115.700 0.038 0.000 2.355 254 S HA -0.197 4.246 4.470 -0.046 0.000 0.222 254 S C 2.208 176.855 174.600 0.078 0.000 1.031 254 S CA 1.579 59.771 58.200 -0.014 0.000 0.993 254 S CB -0.190 63.053 63.200 0.073 0.000 0.859 254 S HN 0.373 nan 8.310 nan 0.000 0.453 255 S N 0.542 116.356 115.700 0.190 0.000 2.387 255 S HA -0.245 4.197 4.470 -0.046 0.000 0.230 255 S C 1.869 176.584 174.600 0.193 0.000 1.035 255 S CA 1.898 60.240 58.200 0.236 0.000 1.014 255 S CB -0.426 62.873 63.200 0.165 0.000 0.836 255 S HN 0.714 nan 8.310 nan 0.000 0.466 256 H N -0.151 118.965 119.070 0.076 0.000 2.389 256 H HA -0.024 4.504 4.556 -0.046 0.000 0.299 256 H C 1.729 177.077 175.328 0.033 0.000 1.081 256 H CA 1.960 58.039 56.048 0.051 0.000 1.345 256 H CB -0.761 29.026 29.762 0.042 0.000 1.393 256 H HN 0.504 nan 8.280 nan 0.000 0.520 257 F N 0.229 119.988 119.950 -0.318 0.000 2.126 257 F HA -0.247 4.252 4.527 -0.047 0.000 0.299 257 F C 1.366 176.953 175.800 -0.354 0.000 1.096 257 F CA 1.431 59.166 58.000 -0.441 0.000 1.255 257 F CB -0.673 38.022 39.000 -0.508 0.000 0.997 257 F HN 0.179 nan 8.300 nan 0.000 0.479 258 Y N 0.162 120.356 120.300 -0.177 0.000 2.509 258 Y HA -0.078 4.445 4.550 -0.046 0.000 0.293 258 Y C 2.570 178.370 175.900 -0.167 0.000 1.133 258 Y CA 1.300 59.276 58.100 -0.207 0.000 1.283 258 Y CB -1.429 37.007 38.460 -0.039 0.000 1.001 258 Y HN 0.028 nan 8.280 nan 0.000 0.555 259 T N -0.992 113.535 114.554 -0.045 0.000 2.857 259 T HA -0.096 4.227 4.350 -0.046 0.000 0.266 259 T C 2.134 176.748 174.700 -0.143 0.000 1.048 259 T CA 1.346 63.415 62.100 -0.052 0.000 1.139 259 T CB -0.466 68.404 68.868 0.004 0.000 0.874 259 T HN 0.105 nan 8.240 nan 0.000 0.455 260 V N 1.197 120.928 119.914 -0.305 0.000 2.407 260 V HA 0.069 4.161 4.120 -0.046 0.000 0.245 260 V C 0.828 176.747 176.094 -0.293 0.000 1.041 260 V CA 0.937 63.056 62.300 -0.302 0.000 1.040 260 V CB -0.118 31.470 31.823 -0.390 0.000 0.671 260 V HN 0.399 nan 8.190 nan 0.000 0.455 261 I N 1.420 121.727 120.570 -0.438 0.000 2.555 261 I HA 0.365 4.507 4.170 -0.046 0.000 0.275 261 I C -2.822 173.251 176.117 -0.073 0.000 1.082 261 I CA -2.931 58.163 61.300 -0.344 0.000 1.167 261 I CB 0.482 38.144 38.000 -0.563 0.000 1.312 261 I HN 0.120 nan 8.210 nan 0.000 0.493 262 P HA 0.060 nan 4.420 nan 0.000 0.260 262 P C -0.572 176.767 177.300 0.065 0.000 1.185 262 P CA 0.677 63.811 63.100 0.057 0.000 0.763 262 P CB 0.222 31.915 31.700 -0.011 0.000 0.776 263 H N 1.559 120.625 119.070 -0.006 0.000 2.567 263 H HA 0.557 5.086 4.556 -0.046 0.000 0.345 263 H C 0.168 175.389 175.328 -0.177 0.000 1.169 263 H CA -0.508 55.490 56.048 -0.084 0.000 1.227 263 H CB 1.075 30.873 29.762 0.060 0.000 1.607 263 H HN 0.276 nan 8.280 nan 0.000 0.534 264 N N 1.085 119.597 118.700 -0.312 0.000 2.399 264 N HA 0.258 4.970 4.740 -0.046 0.000 0.284 264 N C -1.885 173.265 175.510 -0.599 0.000 1.025 264 N CA -0.400 52.450 53.050 -0.333 0.000 0.885 264 N CB 0.610 38.922 38.487 -0.292 0.000 1.339 264 N HN 0.389 nan 8.380 nan 0.000 0.487 265 F N 2.622 122.500 119.950 -0.121 0.000 2.577 265 F HA 0.403 4.903 4.527 -0.046 0.000 0.342 265 F C 1.228 176.950 175.800 -0.129 0.000 1.479 265 F CA -0.651 57.288 58.000 -0.101 0.000 1.110 265 F CB 1.132 40.084 39.000 -0.080 0.000 1.306 265 F HN 0.756 nan 8.300 nan 0.000 0.554 266 G N 0.811 109.540 108.800 -0.118 0.000 2.283 266 G HA2 -0.372 3.560 3.960 -0.046 0.000 0.280 266 G HA3 -0.372 3.560 3.960 -0.046 0.000 0.280 266 G C 0.239 175.075 174.900 -0.107 0.000 1.029 266 G CA 0.756 45.759 45.100 -0.162 0.000 0.840 266 G HN 0.928 nan 8.290 nan 0.000 0.505 267 H N -2.145 116.954 119.070 0.048 0.000 2.820 267 H HA -0.173 4.355 4.556 -0.046 0.000 0.295 267 H C 1.174 176.524 175.328 0.038 0.000 1.187 267 H CA 0.712 56.782 56.048 0.037 0.000 1.144 267 H CB -1.770 28.002 29.762 0.017 0.000 1.354 267 H HN 0.565 nan 8.280 nan 0.000 0.395 268 S N 0.558 116.325 115.700 0.113 0.000 2.693 268 S HA 0.260 4.702 4.470 -0.046 0.000 0.276 268 S C 0.541 175.163 174.600 0.036 0.000 1.192 268 S CA -1.188 57.050 58.200 0.062 0.000 0.994 268 S CB 1.261 64.481 63.200 0.033 0.000 1.012 268 S HN 0.195 nan 8.310 nan 0.000 0.550 269 Q N 1.546 121.331 119.800 -0.025 0.000 2.364 269 Q HA 0.264 4.576 4.340 -0.046 0.000 0.267 269 Q C -2.249 173.620 176.000 -0.218 0.000 0.999 269 Q CA -1.375 54.378 55.803 -0.082 0.000 0.886 269 Q CB -0.483 28.213 28.738 -0.070 0.000 1.243 269 Q HN 0.336 nan 8.270 nan 0.000 0.415 270 P HA 0.204 nan 4.420 nan 0.000 0.274 270 P C -2.351 174.631 177.300 -0.530 0.000 1.237 270 P CA -1.120 61.546 63.100 -0.724 0.000 0.793 270 P CB -0.212 30.741 31.700 -1.245 0.000 0.977 271 P HA 0.220 nan 4.420 nan 0.000 0.274 271 P C -2.528 174.784 177.300 0.020 0.000 1.231 271 P CA -1.694 61.276 63.100 -0.216 0.000 0.790 271 P CB -0.657 30.896 31.700 -0.245 0.000 0.951 272 P HA 0.224 nan 4.420 nan 0.000 0.271 272 P C -0.141 177.171 177.300 0.020 0.000 1.216 272 P CA 0.055 63.188 63.100 0.055 0.000 0.771 272 P CB 0.456 32.166 31.700 0.018 0.000 0.864 273 I N 3.954 124.518 120.570 -0.011 0.000 2.243 273 I HA 0.051 4.194 4.170 -0.046 0.000 0.297 273 I C 1.037 177.119 176.117 -0.059 0.000 1.161 273 I CA 0.080 61.336 61.300 -0.073 0.000 1.298 273 I CB -0.566 37.312 38.000 -0.203 0.000 1.475 273 I HN 0.340 nan 8.210 nan 0.000 0.561 274 N N 2.859 121.537 118.700 -0.037 0.000 2.241 274 N HA 0.079 4.791 4.740 -0.046 0.000 0.238 274 N C -0.388 175.110 175.510 -0.021 0.000 1.244 274 N CA -0.395 52.639 53.050 -0.025 0.000 0.880 274 N CB 0.533 39.010 38.487 -0.016 0.000 1.179 274 N HN 0.398 nan 8.380 nan 0.000 0.513 275 S N -1.583 114.102 115.700 -0.024 0.000 2.556 275 S HA 0.550 4.992 4.470 -0.046 0.000 0.271 275 S C -2.451 172.139 174.600 -0.017 0.000 1.135 275 S CA -0.992 57.198 58.200 -0.016 0.000 0.858 275 S CB 2.672 65.865 63.200 -0.012 0.000 1.114 275 S HN -0.187 nan 8.310 nan 0.000 0.468 276 P HA -0.082 nan 4.420 nan 0.000 0.218 276 P C 0.795 178.096 177.300 0.002 0.000 1.148 276 P CA 1.350 64.450 63.100 0.000 0.000 0.822 276 P CB 0.056 31.762 31.700 0.010 0.000 0.784 277 E N -0.319 119.882 120.200 0.002 0.000 2.072 277 E HA -0.119 4.203 4.350 -0.046 0.000 0.191 277 E C 1.972 178.574 176.600 0.003 0.000 0.985 277 E CA 0.669 57.072 56.400 0.006 0.000 0.801 277 E CB -1.089 28.614 29.700 0.005 0.000 0.750 277 E HN 0.102 nan 8.360 nan 0.000 0.452 278 L N 0.329 121.548 121.223 -0.007 0.000 2.109 278 L HA -0.009 4.303 4.340 -0.046 0.000 0.207 278 L C 1.948 178.792 176.870 -0.043 0.000 1.086 278 L CA 1.142 55.975 54.840 -0.013 0.000 0.760 278 L CB -0.540 41.509 42.059 -0.018 0.000 0.910 278 L HN 0.189 nan 8.230 nan 0.000 0.437 279 L N -0.482 120.706 121.223 -0.058 0.000 2.012 279 L HA -0.230 4.082 4.340 -0.046 0.000 0.210 279 L C 2.518 179.357 176.870 -0.052 0.000 1.073 279 L CA 2.004 56.790 54.840 -0.090 0.000 0.748 279 L CB -0.883 41.136 42.059 -0.066 0.000 0.891 279 L HN 0.412 nan 8.230 nan 0.000 0.431 280 Q N -0.343 119.455 119.800 -0.003 0.000 2.170 280 Q HA -0.092 4.221 4.340 -0.046 0.000 0.203 280 Q C 2.115 178.136 176.000 0.035 0.000 0.976 280 Q CA 1.831 57.654 55.803 0.033 0.000 0.858 280 Q CB -0.421 28.343 28.738 0.044 0.000 0.907 280 Q HN 0.619 nan 8.270 nan 0.000 0.433 281 A N 0.369 123.203 122.820 0.023 0.000 1.902 281 A HA -0.165 4.127 4.320 -0.046 0.000 0.217 281 A C 1.890 179.503 177.584 0.047 0.000 1.181 281 A CA 1.563 53.625 52.037 0.043 0.000 0.623 281 A CB -0.380 18.650 19.000 0.049 0.000 0.818 281 A HN 0.180 nan 8.150 nan 0.000 0.443 282 K N 0.110 120.505 120.400 -0.008 0.000 2.217 282 K HA -0.022 4.270 4.320 -0.046 0.000 0.202 282 K C 1.806 178.378 176.600 -0.048 0.000 1.051 282 K CA 1.199 57.461 56.287 -0.041 0.000 0.952 282 K CB -0.236 32.076 32.500 -0.312 0.000 0.736 282 K HN 0.534 nan 8.250 nan 0.000 0.453 283 K N 0.807 121.199 120.400 -0.013 0.000 2.057 283 K HA -0.107 4.185 4.320 -0.046 0.000 0.206 283 K C 1.580 178.279 176.600 0.165 0.000 1.050 283 K CA 1.367 57.719 56.287 0.109 0.000 0.935 283 K CB 0.001 32.615 32.500 0.189 0.000 0.715 283 K HN 0.016 nan 8.250 nan 0.000 0.439 284 D N 0.703 121.174 120.400 0.118 0.000 2.144 284 D HA -0.181 4.432 4.640 -0.046 0.000 0.199 284 D C 1.752 178.114 176.300 0.103 0.000 0.984 284 D CA 0.881 54.949 54.000 0.114 0.000 0.834 284 D CB -0.090 40.759 40.800 0.083 0.000 0.955 284 D HN 0.092 nan 8.370 nan 0.000 0.465 285 M N 0.401 120.052 119.600 0.084 0.000 2.080 285 M HA -0.135 4.317 4.480 -0.046 0.000 0.260 285 M C 1.986 178.310 176.300 0.041 0.000 1.068 285 M CA 1.267 56.610 55.300 0.073 0.000 1.109 285 M CB -0.612 32.052 32.600 0.107 0.000 1.342 285 M HN 0.032 nan 8.290 nan 0.000 0.405 286 L N 0.078 121.291 121.223 -0.017 0.000 2.191 286 L HA -0.220 4.093 4.340 -0.046 0.000 0.212 286 L C 2.425 179.333 176.870 0.062 0.000 1.103 286 L CA 0.794 55.543 54.840 -0.151 0.000 0.769 286 L CB -0.513 41.103 42.059 -0.739 0.000 0.908 286 L HN 0.370 nan 8.230 nan 0.000 0.438 287 L N -1.369 119.983 121.223 0.215 0.000 2.109 287 L HA -0.164 4.148 4.340 -0.046 0.000 0.207 287 L C 2.440 179.398 176.870 0.147 0.000 1.086 287 L CA 0.629 55.626 54.840 0.261 0.000 0.760 287 L CB -0.372 41.835 42.059 0.247 0.000 0.910 287 L HN 0.050 nan 8.230 nan 0.000 0.437 288 V N -0.271 119.708 119.914 0.109 0.000 2.307 288 V HA -0.276 3.816 4.120 -0.046 0.000 0.245 288 V C 2.358 178.489 176.094 0.061 0.000 1.045 288 V CA 1.434 63.787 62.300 0.089 0.000 1.024 288 V CB -0.383 31.490 31.823 0.085 0.000 0.651 288 V HN 0.282 nan 8.190 nan 0.000 0.449 289 L N 0.831 122.075 121.223 0.036 0.000 2.079 289 L HA -0.112 4.200 4.340 -0.046 0.000 0.210 289 L C 2.434 179.303 176.870 -0.002 0.000 1.081 289 L CA 2.197 57.034 54.840 -0.005 0.000 0.752 289 L CB -0.851 41.185 42.059 -0.037 0.000 0.896 289 L HN 0.257 nan 8.230 nan 0.000 0.433 290 A N -1.305 121.547 122.820 0.054 0.000 1.972 290 A HA -0.192 4.101 4.320 -0.046 0.000 0.219 290 A C 1.910 179.514 177.584 0.034 0.000 1.169 290 A CA 1.834 53.914 52.037 0.073 0.000 0.635 290 A CB -0.561 18.541 19.000 0.169 0.000 0.810 290 A HN 0.477 nan 8.150 nan 0.000 0.446 291 D N -0.586 119.836 120.400 0.035 0.000 2.323 291 D HA 0.072 4.685 4.640 -0.046 0.000 0.209 291 D C 1.730 178.007 176.300 -0.038 0.000 0.973 291 D CA 0.429 54.441 54.000 0.021 0.000 0.874 291 D CB -0.078 40.756 40.800 0.055 0.000 0.930 291 D HN 0.521 nan 8.370 nan 0.000 0.521 292 I N 0.571 121.083 120.570 -0.096 0.000 2.233 292 I HA -0.147 3.995 4.170 -0.046 0.000 0.243 292 I C 2.403 178.307 176.117 -0.354 0.000 1.093 292 I CA 0.726 61.818 61.300 -0.347 0.000 1.380 292 I CB -0.057 37.770 38.000 -0.288 0.000 1.067 292 I HN -0.085 nan 8.210 nan 0.000 0.413 293 E N 1.520 121.612 120.200 -0.179 0.000 2.097 293 E HA -0.267 4.055 4.350 -0.046 0.000 0.196 293 E C 2.268 178.814 176.600 -0.089 0.000 1.000 293 E CA 1.473 57.799 56.400 -0.122 0.000 0.804 293 E CB -0.262 29.404 29.700 -0.058 0.000 0.740 293 E HN 0.476 nan 8.360 nan 0.000 0.454 294 L N 0.322 121.509 121.223 -0.059 0.000 2.012 294 L HA -0.200 4.113 4.340 -0.046 0.000 0.210 294 L C 2.468 179.337 176.870 -0.001 0.000 1.073 294 L CA 2.001 56.830 54.840 -0.018 0.000 0.748 294 L CB -0.414 41.645 42.059 0.001 0.000 0.891 294 L HN 0.136 nan 8.230 nan 0.000 0.431 295 A N -0.965 121.838 122.820 -0.028 0.000 1.972 295 A HA -0.225 4.067 4.320 -0.046 0.000 0.219 295 A C 2.140 179.773 177.584 0.082 0.000 1.169 295 A CA 1.534 53.623 52.037 0.087 0.000 0.635 295 A CB -0.457 18.575 19.000 0.053 0.000 0.810 295 A HN 0.597 nan 8.150 nan 0.000 0.446 296 Q N -0.325 119.423 119.800 -0.088 0.000 2.016 296 Q HA -0.091 4.221 4.340 -0.046 0.000 0.200 296 Q C 2.461 178.457 176.000 -0.007 0.000 0.978 296 Q CA 1.780 57.553 55.803 -0.051 0.000 0.833 296 Q CB -1.055 27.616 28.738 -0.110 0.000 0.895 296 Q HN 0.631 nan 8.270 nan 0.000 0.427 297 A N 0.895 123.707 122.820 -0.013 0.000 1.940 297 A HA -0.164 4.128 4.320 -0.046 0.000 0.219 297 A C 2.163 179.754 177.584 0.011 0.000 1.176 297 A CA 1.376 53.411 52.037 -0.002 0.000 0.631 297 A CB -0.699 18.298 19.000 -0.004 0.000 0.814 297 A HN 0.319 nan 8.150 nan 0.000 0.446 298 L N -0.284 120.962 121.223 0.039 0.000 2.079 298 L HA -0.192 4.121 4.340 -0.046 0.000 0.210 298 L C 2.349 179.222 176.870 0.005 0.000 1.081 298 L CA 2.143 57.012 54.840 0.048 0.000 0.752 298 L CB -0.472 41.665 42.059 0.130 0.000 0.896 298 L HN 0.496 nan 8.230 nan 0.000 0.433 299 Q N -0.355 119.445 119.800 -0.000 0.000 2.378 299 Q HA 0.159 4.472 4.340 -0.046 0.000 0.205 299 Q C 0.883 176.856 176.000 -0.046 0.000 0.954 299 Q CA 0.324 56.090 55.803 -0.062 0.000 0.901 299 Q CB -0.126 28.582 28.738 -0.050 0.000 0.981 299 Q HN 0.595 nan 8.270 nan 0.000 0.483 300 A N 1.054 123.860 122.820 -0.024 0.000 2.584 300 A HA 0.049 4.342 4.320 -0.046 0.000 0.239 300 A C 0.182 177.750 177.584 -0.027 0.000 1.043 300 A CA 0.047 52.071 52.037 -0.021 0.000 0.756 300 A CB 0.168 19.160 19.000 -0.014 0.000 0.963 300 A HN 0.093 nan 8.150 nan 0.000 0.511 301 V N 4.251 124.150 119.914 -0.025 0.000 2.508 301 V HA 0.281 4.373 4.120 -0.046 0.000 0.281 301 V C 1.111 177.193 176.094 -0.019 0.000 1.041 301 V CA 0.322 62.607 62.300 -0.025 0.000 1.016 301 V CB 0.475 32.284 31.823 -0.024 0.000 0.984 301 V HN 1.107 nan 8.190 nan 0.000 0.478 302 S N 4.017 119.706 115.700 -0.019 0.000 2.645 302 S HA 0.293 4.735 4.470 -0.046 0.000 0.266 302 S C 0.796 175.389 174.600 -0.012 0.000 1.258 302 S CA -0.561 57.630 58.200 -0.014 0.000 0.990 302 S CB 1.283 64.474 63.200 -0.014 0.000 0.967 302 S HN 0.663 nan 8.310 nan 0.000 0.556 303 E N 0.904 121.098 120.200 -0.009 0.000 2.208 303 E HA -0.057 4.265 4.350 -0.046 0.000 0.193 303 E C 2.727 179.323 176.600 -0.007 0.000 0.988 303 E CA 1.410 57.805 56.400 -0.008 0.000 0.828 303 E CB -1.017 28.680 29.700 -0.006 0.000 0.763 303 E HN 0.884 nan 8.360 nan 0.000 0.478 304 Q N 1.349 121.144 119.800 -0.007 0.000 2.084 304 Q HA -0.177 4.135 4.340 -0.046 0.000 0.202 304 Q C 1.879 177.875 176.000 -0.007 0.000 0.978 304 Q CA 1.812 57.611 55.803 -0.006 0.000 0.844 304 Q CB -0.852 27.883 28.738 -0.005 0.000 0.898 304 Q HN 0.431 nan 8.270 nan 0.000 0.426 305 E N 0.038 120.232 120.200 -0.009 0.000 2.265 305 E HA -0.139 4.184 4.350 -0.046 0.000 0.196 305 E C 2.023 178.617 176.600 -0.010 0.000 0.996 305 E CA 1.220 57.614 56.400 -0.011 0.000 0.832 305 E CB 0.013 29.704 29.700 -0.016 0.000 0.756 305 E HN 0.641 nan 8.360 nan 0.000 0.491 306 K N -0.193 120.201 120.400 -0.010 0.000 2.361 306 K HA -0.011 4.281 4.320 -0.046 0.000 0.196 306 K C 2.098 178.694 176.600 -0.007 0.000 1.039 306 K CA 1.280 57.562 56.287 -0.009 0.000 1.001 306 K CB 0.312 32.807 32.500 -0.009 0.000 0.795 306 K HN 0.160 nan 8.250 nan 0.000 0.495 307 T N -1.595 112.955 114.554 -0.006 0.000 3.010 307 T HA 0.077 4.399 4.350 -0.046 0.000 0.252 307 T C 1.090 175.788 174.700 -0.003 0.000 1.047 307 T CA -0.225 61.873 62.100 -0.004 0.000 1.140 307 T CB -0.257 68.609 68.868 -0.003 0.000 0.885 307 T HN -0.204 nan 8.240 nan 0.000 0.464 308 V N 3.100 123.012 119.914 -0.003 0.000 2.901 308 V HA 0.047 4.139 4.120 -0.046 0.000 0.307 308 V C 1.331 177.424 176.094 -0.002 0.000 1.084 308 V CA 0.218 62.517 62.300 -0.001 0.000 1.184 308 V CB 0.721 32.544 31.823 -0.000 0.000 0.941 308 V HN 0.450 nan 8.190 nan 0.000 0.493 309 E N 1.968 122.167 120.200 -0.000 0.000 2.472 309 E HA 0.141 4.463 4.350 -0.046 0.000 0.196 309 E C 0.120 176.721 176.600 0.001 0.000 1.033 309 E CA 0.197 56.597 56.400 -0.000 0.000 0.886 309 E CB 0.573 30.273 29.700 0.000 0.000 0.944 309 E HN 0.775 nan 8.360 nan 0.000 0.492 310 E N 0.638 120.840 120.200 0.002 0.000 2.248 310 E HA 0.388 4.711 4.350 -0.046 0.000 0.267 310 E C -0.648 175.955 176.600 0.005 0.000 0.877 310 E CA -0.733 55.670 56.400 0.004 0.000 0.759 310 E CB 2.976 32.681 29.700 0.008 0.000 1.182 310 E HN -0.109 nan 8.360 nan 0.000 0.418 311 V N -0.446 119.471 119.914 0.004 0.000 2.864 311 V HA 0.674 4.767 4.120 -0.046 0.000 0.314 311 V C -2.783 173.320 176.094 0.015 0.000 1.073 311 V CA -2.867 59.435 62.300 0.003 0.000 0.956 311 V CB 1.542 33.359 31.823 -0.010 0.000 1.023 311 V HN 0.444 nan 8.190 nan 0.000 0.435 312 P HA 0.160 nan 4.420 nan 0.000 0.272 312 P C -0.325 177.016 177.300 0.068 0.000 1.230 312 P CA -0.016 63.116 63.100 0.054 0.000 0.788 312 P CB 0.138 31.872 31.700 0.056 0.000 0.949 313 H N 3.995 123.068 119.070 0.004 0.000 3.064 313 H HA -0.044 4.485 4.556 -0.046 0.000 0.329 313 H C -1.265 174.062 175.328 -0.003 0.000 1.020 313 H CA -0.583 55.465 56.048 0.002 0.000 1.402 313 H CB 0.272 30.036 29.762 0.003 0.000 1.379 313 H HN 0.238 nan 8.280 nan 0.000 0.594 314 P HA -0.185 nan 4.420 nan 0.000 0.217 314 P C 1.834 179.187 177.300 0.089 0.000 1.148 314 P CA 1.223 64.286 63.100 -0.062 0.000 0.834 314 P CB 0.173 31.782 31.700 -0.150 0.000 0.783 315 L N -0.876 120.553 121.223 0.342 0.000 2.156 315 L HA -0.107 4.205 4.340 -0.046 0.000 0.208 315 L C 2.234 179.201 176.870 0.161 0.000 1.095 315 L CA 1.281 56.255 54.840 0.224 0.000 0.770 315 L CB -0.914 41.262 42.059 0.196 0.000 0.914 315 L HN -0.056 nan 8.230 nan 0.000 0.439 316 D N 0.069 120.571 120.400 0.170 0.000 2.117 316 D HA -0.185 4.427 4.640 -0.046 0.000 0.197 316 D C 2.230 178.617 176.300 0.146 0.000 0.987 316 D CA 0.950 55.039 54.000 0.148 0.000 0.829 316 D CB -0.032 40.837 40.800 0.115 0.000 0.961 316 D HN 0.167 nan 8.370 nan 0.000 0.460 317 R N 0.722 121.272 120.500 0.082 0.000 2.094 317 R HA -0.167 4.145 4.340 -0.046 0.000 0.239 317 R C 1.533 177.809 176.300 -0.040 0.000 1.137 317 R CA 1.765 57.873 56.100 0.013 0.000 0.943 317 R CB -0.057 30.229 30.300 -0.024 0.000 0.850 317 R HN 0.053 nan 8.270 nan 0.000 0.433 318 D N -0.612 119.735 120.400 -0.088 0.000 2.117 318 D HA -0.191 4.421 4.640 -0.046 0.000 0.197 318 D C 1.621 177.891 176.300 -0.052 0.000 0.987 318 D CA 1.135 54.962 54.000 -0.288 0.000 0.829 318 D CB -0.499 40.043 40.800 -0.430 0.000 0.961 318 D HN 0.307 nan 8.370 nan 0.000 0.460 319 Y N 1.628 121.921 120.300 -0.011 0.000 2.128 319 Y HA -0.250 4.271 4.550 -0.049 0.000 0.284 319 Y C 2.265 178.183 175.900 0.030 0.000 1.154 319 Y CA 1.864 59.989 58.100 0.042 0.000 1.149 319 Y CB -0.333 38.141 38.460 0.023 0.000 0.976 319 Y HN -0.017 nan 8.280 nan 0.000 0.505 320 Q N -0.059 119.717 119.800 -0.040 0.000 2.170 320 Q HA -0.168 4.144 4.340 -0.046 0.000 0.203 320 Q C 2.276 178.198 176.000 -0.130 0.000 0.976 320 Q CA 1.739 57.467 55.803 -0.125 0.000 0.858 320 Q CB -0.240 28.500 28.738 0.002 0.000 0.907 320 Q HN 0.537 nan 8.270 nan 0.000 0.433 321 L N 0.201 121.371 121.223 -0.089 0.000 2.127 321 L HA -0.217 4.095 4.340 -0.046 0.000 0.211 321 L C 2.100 178.956 176.870 -0.023 0.000 1.089 321 L CA 0.873 55.679 54.840 -0.057 0.000 0.757 321 L CB -0.403 41.608 42.059 -0.081 0.000 0.899 321 L HN 0.289 nan 8.230 nan 0.000 0.434 322 L N -0.438 120.766 121.223 -0.032 0.000 2.131 322 L HA -0.190 4.122 4.340 -0.046 0.000 0.210 322 L C 0.957 177.769 176.870 -0.097 0.000 1.092 322 L CA 0.713 55.532 54.840 -0.035 0.000 0.759 322 L CB -0.518 41.498 42.059 -0.072 0.000 0.903 322 L HN 0.226 nan 8.230 nan 0.000 0.435 323 K N -0.663 119.642 120.400 -0.158 0.000 3.148 323 K HA -0.237 4.055 4.320 -0.046 0.000 0.267 323 K C -0.550 175.973 176.600 -0.127 0.000 0.996 323 K CA 0.375 56.581 56.287 -0.134 0.000 0.737 323 K CB -1.620 30.836 32.500 -0.073 0.000 1.308 323 K HN 0.407 nan 8.250 nan 0.000 0.470 324 C N 0.941 120.125 119.300 -0.193 0.000 2.505 324 C HA 0.248 4.680 4.460 -0.046 0.000 0.342 324 C C -0.162 174.747 174.990 -0.134 0.000 1.121 324 C CA -0.737 58.206 59.018 -0.126 0.000 1.306 324 C CB 1.508 29.194 27.740 -0.091 0.000 1.897 324 C HN 0.576 nan 8.230 nan 0.000 0.446 325 Q N 4.614 124.403 119.800 -0.019 0.000 2.297 325 Q HA 0.531 4.843 4.340 -0.046 0.000 0.267 325 Q C -1.269 174.836 176.000 0.175 0.000 1.006 325 Q CA 0.204 56.071 55.803 0.106 0.000 0.896 325 Q CB 0.644 29.440 28.738 0.098 0.000 1.186 325 Q HN 0.811 nan 8.270 nan 0.000 0.392 326 L N 3.633 125.052 121.223 0.326 0.000 2.346 326 L HA 0.431 4.743 4.340 -0.046 0.000 0.276 326 L C -0.747 176.317 176.870 0.322 0.000 1.006 326 L CA -0.839 54.183 54.840 0.303 0.000 0.817 326 L CB 2.009 44.210 42.059 0.236 0.000 1.272 326 L HN 0.592 nan 8.230 nan 0.000 0.421 327 Q N 2.909 122.920 119.800 0.352 0.000 2.290 327 Q HA 0.409 4.721 4.340 -0.046 0.000 0.269 327 Q C -1.250 174.936 176.000 0.309 0.000 1.016 327 Q CA -0.586 55.390 55.803 0.287 0.000 0.754 327 Q CB 2.014 30.864 28.738 0.187 0.000 1.247 327 Q HN 0.490 nan 8.270 nan 0.000 0.451 328 L N 4.488 125.848 121.223 0.229 0.000 2.455 328 L HA 0.325 4.638 4.340 -0.046 0.000 0.272 328 L C -1.185 175.677 176.870 -0.012 0.000 1.174 328 L CA 0.494 55.286 54.840 -0.080 0.000 0.869 328 L CB 0.242 42.219 42.059 -0.136 0.000 1.130 328 L HN 0.710 nan 8.230 nan 0.000 0.474 329 L N 4.732 125.948 121.223 -0.011 0.000 2.334 329 L HA 0.410 4.723 4.340 -0.046 0.000 0.277 329 L C -0.109 176.804 176.870 0.072 0.000 1.075 329 L CA -0.841 54.066 54.840 0.113 0.000 0.804 329 L CB 1.346 43.557 42.059 0.253 0.000 1.174 329 L HN 0.702 nan 8.230 nan 0.000 0.438 330 D N 0.740 121.120 120.400 -0.032 0.000 2.385 330 D HA 0.148 4.760 4.640 -0.046 0.000 0.254 330 D C 0.631 176.581 176.300 -0.583 0.000 1.053 330 D CA -0.615 53.251 54.000 -0.223 0.000 0.992 330 D CB 1.642 42.355 40.800 -0.144 0.000 1.145 330 D HN 0.358 nan 8.370 nan 0.000 0.523 331 S N 0.229 115.464 115.700 -0.775 0.000 2.413 331 S HA -0.129 4.314 4.470 -0.046 0.000 0.237 331 S C 1.679 175.985 174.600 -0.491 0.000 1.044 331 S CA 1.656 59.297 58.200 -0.932 0.000 1.024 331 S CB -0.439 62.482 63.200 -0.465 0.000 0.829 331 S HN 0.783 nan 8.310 nan 0.000 0.475 332 G N 0.104 108.745 108.800 -0.265 0.000 3.189 332 G HA2 0.510 4.442 3.960 -0.046 0.000 0.225 332 G HA3 0.510 4.442 3.960 -0.046 0.000 0.225 332 G C 0.196 175.072 174.900 -0.039 0.000 1.159 332 G CA 0.224 45.257 45.100 -0.111 0.000 0.763 332 G HN 0.600 nan 8.290 nan 0.000 0.549 333 A N 1.080 123.891 122.820 -0.014 0.000 2.498 333 A HA 0.483 4.775 4.320 -0.046 0.000 0.239 333 A C -0.466 177.171 177.584 0.089 0.000 1.068 333 A CA -0.720 51.358 52.037 0.068 0.000 0.766 333 A CB 0.668 19.751 19.000 0.139 0.000 1.003 333 A HN 0.109 nan 8.150 nan 0.000 0.497 334 P HA -0.219 nan 4.420 nan 0.000 0.217 334 P C 1.109 178.443 177.300 0.056 0.000 1.151 334 P CA 1.865 65.000 63.100 0.058 0.000 0.849 334 P CB 0.197 31.932 31.700 0.058 0.000 0.787 335 E N -2.160 118.074 120.200 0.057 0.000 2.472 335 E HA -0.106 4.216 4.350 -0.046 0.000 0.196 335 E C 1.680 178.252 176.600 -0.048 0.000 1.033 335 E CA 0.080 56.472 56.400 -0.013 0.000 0.886 335 E CB -1.039 28.623 29.700 -0.063 0.000 0.944 335 E HN 0.266 nan 8.360 nan 0.000 0.492 336 Y N 2.826 123.076 120.300 -0.083 0.000 2.081 336 Y HA -0.234 4.287 4.550 -0.048 0.000 0.280 336 Y C 2.164 178.025 175.900 -0.065 0.000 1.163 336 Y CA 2.521 60.569 58.100 -0.086 0.000 1.135 336 Y CB 0.087 38.512 38.460 -0.058 0.000 0.970 336 Y HN -0.075 nan 8.280 nan 0.000 0.498 337 K N -1.031 119.463 120.400 0.158 0.000 2.148 337 K HA -0.115 4.178 4.320 -0.046 0.000 0.204 337 K C 1.942 178.556 176.600 0.024 0.000 1.050 337 K CA 1.284 57.629 56.287 0.097 0.000 0.942 337 K CB -0.296 32.253 32.500 0.082 0.000 0.724 337 K HN 0.178 nan 8.250 nan 0.000 0.446 338 V N 1.791 121.701 119.914 -0.007 0.000 2.343 338 V HA -0.235 3.858 4.120 -0.046 0.000 0.247 338 V C 2.113 178.195 176.094 -0.022 0.000 1.051 338 V CA 1.619 63.903 62.300 -0.027 0.000 1.036 338 V CB -0.332 31.461 31.823 -0.050 0.000 0.654 338 V HN 0.275 nan 8.190 nan 0.000 0.451 339 I N -0.646 119.866 120.570 -0.097 0.000 2.286 339 I HA -0.240 3.902 4.170 -0.046 0.000 0.245 339 I C 2.595 178.713 176.117 0.002 0.000 1.104 339 I CA 1.400 62.647 61.300 -0.089 0.000 1.397 339 I CB -0.331 37.466 38.000 -0.337 0.000 1.072 339 I HN 0.339 nan 8.210 nan 0.000 0.417 340 Q N 0.599 120.348 119.800 -0.086 0.000 2.096 340 Q HA -0.203 4.109 4.340 -0.046 0.000 0.204 340 Q C 2.123 178.153 176.000 0.050 0.000 0.982 340 Q CA 2.404 58.185 55.803 -0.037 0.000 0.850 340 Q CB 0.020 28.745 28.738 -0.022 0.000 0.901 340 Q HN 0.422 nan 8.270 nan 0.000 0.422 341 T N 0.019 114.615 114.554 0.070 0.000 2.746 341 T HA -0.180 4.142 4.350 -0.046 0.000 0.267 341 T C 1.336 176.150 174.700 0.191 0.000 1.039 341 T CA 1.194 63.350 62.100 0.094 0.000 1.142 341 T CB -0.498 68.407 68.868 0.063 0.000 0.866 341 T HN 0.364 nan 8.240 nan 0.000 0.444 342 Y N 1.838 122.185 120.300 0.078 0.000 2.128 342 Y HA -0.110 4.423 4.550 -0.030 0.000 0.284 342 Y C 2.215 178.289 175.900 0.292 0.000 1.154 342 Y CA 0.622 58.832 58.100 0.183 0.000 1.149 342 Y CB -1.044 37.511 38.460 0.159 0.000 0.976 342 Y HN 0.148 nan 8.280 nan 0.000 0.505 343 L N 0.550 121.980 121.223 0.346 0.000 2.017 343 L HA -0.183 4.129 4.340 -0.046 0.000 0.208 343 L C 2.196 179.046 176.870 -0.034 0.000 1.073 343 L CA 2.170 57.041 54.840 0.051 0.000 0.745 343 L CB -0.733 41.333 42.059 0.012 0.000 0.894 343 L HN 0.209 nan 8.230 nan 0.000 0.432 344 E N -1.218 118.995 120.200 0.021 0.000 2.107 344 E HA -0.176 4.146 4.350 -0.046 0.000 0.191 344 E C 2.119 178.727 176.600 0.014 0.000 0.982 344 E CA 0.901 57.297 56.400 -0.008 0.000 0.809 344 E CB -0.051 29.650 29.700 0.001 0.000 0.756 344 E HN 0.567 nan 8.360 nan 0.000 0.459 345 Q N -0.315 119.526 119.800 0.069 0.000 2.245 345 Q HA -0.052 4.260 4.340 -0.046 0.000 0.201 345 Q C 2.004 178.054 176.000 0.083 0.000 0.955 345 Q CA 1.517 57.367 55.803 0.078 0.000 0.870 345 Q CB 0.342 29.142 28.738 0.104 0.000 0.945 345 Q HN 0.351 nan 8.270 nan 0.000 0.461 346 T N -3.597 111.015 114.554 0.097 0.000 3.044 346 T HA 0.299 4.621 4.350 -0.046 0.000 0.260 346 T C 0.853 175.522 174.700 -0.052 0.000 1.019 346 T CA 0.138 62.284 62.100 0.078 0.000 0.921 346 T CB 0.415 69.410 68.868 0.213 0.000 1.053 346 T HN 0.093 nan 8.240 nan 0.000 0.533 347 G N 1.845 110.582 108.800 -0.105 0.000 2.616 347 G HA2 0.460 4.392 3.960 -0.046 0.000 0.268 347 G HA3 0.460 4.392 3.960 -0.046 0.000 0.268 347 G C -0.016 174.829 174.900 -0.091 0.000 1.213 347 G CA -0.400 44.603 45.100 -0.162 0.000 0.926 347 G HN 0.552 nan 8.290 nan 0.000 0.523 348 S N -0.145 115.499 115.700 -0.093 0.000 2.560 348 S HA 0.013 4.455 4.470 -0.046 0.000 0.284 348 S C 0.962 175.548 174.600 -0.025 0.000 1.327 348 S CA -0.455 57.718 58.200 -0.047 0.000 1.055 348 S CB 1.172 64.346 63.200 -0.044 0.000 0.868 348 S HN 0.512 nan 8.310 nan 0.000 0.506 349 N N 0.653 119.359 118.700 0.010 0.000 2.396 349 N HA -0.005 4.707 4.740 -0.046 0.000 0.180 349 N C 1.151 176.683 175.510 0.036 0.000 1.028 349 N CA 1.047 54.110 53.050 0.021 0.000 0.893 349 N CB -0.286 38.224 38.487 0.038 0.000 0.967 349 N HN 0.883 nan 8.380 nan 0.000 0.440 350 H N -1.228 117.820 119.070 -0.037 0.000 2.426 350 H HA 0.339 4.867 4.556 -0.046 0.000 0.286 350 H C 1.411 176.713 175.328 -0.045 0.000 0.990 350 H CA 0.747 56.774 56.048 -0.035 0.000 1.237 350 H CB 0.368 30.112 29.762 -0.029 0.000 1.466 350 H HN 0.030 nan 8.280 nan 0.000 0.525 351 R N 0.626 121.174 120.500 0.081 0.000 3.081 351 R HA 0.422 4.735 4.340 -0.046 0.000 0.280 351 R C 0.534 176.799 176.300 -0.058 0.000 1.372 351 R CA 0.318 56.424 56.100 0.010 0.000 1.242 351 R CB -2.188 28.112 30.300 0.000 0.000 1.316 351 R HN 0.625 nan 8.270 nan 0.000 0.585 352 C N 3.046 122.299 119.300 -0.079 0.000 2.519 352 C HA 0.371 4.803 4.460 -0.046 0.000 0.402 352 C C -0.960 173.940 174.990 -0.150 0.000 1.475 352 C CA -1.101 57.848 59.018 -0.114 0.000 1.504 352 C CB -0.334 27.340 27.740 -0.110 0.000 2.454 352 C HN 0.595 nan 8.230 nan 0.000 0.615 353 P HA 0.222 nan 4.420 nan 0.000 0.267 353 P C -0.183 176.957 177.300 -0.266 0.000 1.205 353 P CA 0.605 63.575 63.100 -0.217 0.000 0.765 353 P CB 0.436 31.999 31.700 -0.229 0.000 0.828 354 T N 4.320 118.634 114.554 -0.400 0.000 2.743 354 T HA 0.200 4.522 4.350 -0.046 0.000 0.293 354 T C 0.352 174.829 174.700 -0.373 0.000 0.945 354 T CA -0.438 61.378 62.100 -0.474 0.000 1.030 354 T CB 0.320 68.665 68.868 -0.871 0.000 0.912 354 T HN 0.225 nan 8.240 nan 0.000 0.483 355 L N 4.245 125.326 121.223 -0.237 0.000 2.462 355 L HA 0.146 4.458 4.340 -0.046 0.000 0.272 355 L C 1.068 177.825 176.870 -0.188 0.000 1.166 355 L CA 0.745 55.479 54.840 -0.177 0.000 0.880 355 L CB 0.470 42.449 42.059 -0.133 0.000 1.142 355 L HN 0.588 nan 8.230 nan 0.000 0.473 356 Q N 3.573 123.246 119.800 -0.211 0.000 2.581 356 Q HA 0.278 4.591 4.340 -0.046 0.000 0.222 356 Q C -0.219 175.389 176.000 -0.652 0.000 0.904 356 Q CA 0.788 56.361 55.803 -0.383 0.000 0.923 356 Q CB 0.544 29.090 28.738 -0.320 0.000 1.117 356 Q HN 0.662 nan 8.270 nan 0.000 0.618 357 H N -0.926 118.069 119.070 -0.125 0.000 2.961 357 H HA 0.533 5.060 4.556 -0.049 0.000 0.371 357 H C -0.643 174.469 175.328 -0.361 0.000 1.190 357 H CA -0.599 55.251 56.048 -0.330 0.000 1.138 357 H CB 1.915 31.256 29.762 -0.702 0.000 1.816 357 H HN -0.040 nan 8.280 nan 0.000 0.551 358 I N 1.259 121.668 120.570 -0.269 0.000 2.498 358 I HA 0.213 4.355 4.170 -0.046 0.000 0.290 358 I C -0.660 175.330 176.117 -0.211 0.000 1.032 358 I CA -0.618 60.587 61.300 -0.157 0.000 1.073 358 I CB 2.289 40.179 38.000 -0.182 0.000 1.251 358 I HN 0.196 nan 8.210 nan 0.000 0.426 359 W N 4.316 125.737 121.300 0.202 0.000 2.573 359 W HA 0.417 5.049 4.660 -0.046 0.000 0.326 359 W C 0.035 176.705 176.519 0.251 0.000 1.049 359 W CA -0.851 56.610 57.345 0.194 0.000 1.220 359 W CB 1.918 31.467 29.460 0.149 0.000 1.373 359 W HN 0.397 nan 8.180 nan 0.000 0.507 360 K N 1.726 122.377 120.400 0.419 0.000 2.298 360 K HA 0.332 4.624 4.320 -0.046 0.000 0.280 360 K C -0.757 175.955 176.600 0.186 0.000 1.032 360 K CA -0.042 56.403 56.287 0.264 0.000 0.958 360 K CB 0.805 33.425 32.500 0.199 0.000 0.978 360 K HN 0.224 nan 8.250 nan 0.000 0.472 361 V N 4.529 124.470 119.914 0.045 0.000 2.417 361 V HA 0.220 4.312 4.120 -0.046 0.000 0.291 361 V C -0.560 175.519 176.094 -0.025 0.000 1.024 361 V CA -0.885 61.451 62.300 0.060 0.000 0.861 361 V CB 1.302 33.187 31.823 0.103 0.000 0.985 361 V HN 0.792 nan 8.190 nan 0.000 0.436 362 N N 3.685 122.388 118.700 0.006 0.000 2.746 362 N HA 0.224 4.937 4.740 -0.046 0.000 0.250 362 N C -0.556 174.940 175.510 -0.024 0.000 1.146 362 N CA -0.498 52.539 53.050 -0.022 0.000 0.828 362 N CB 1.323 39.811 38.487 0.001 0.000 1.158 362 N HN 0.683 nan 8.380 nan 0.000 0.519 363 Q N 1.955 121.726 119.800 -0.048 0.000 2.361 363 Q HA 0.224 4.536 4.340 -0.046 0.000 0.250 363 Q C -0.746 175.226 176.000 -0.047 0.000 1.023 363 Q CA 0.054 55.825 55.803 -0.053 0.000 0.915 363 Q CB 0.213 28.909 28.738 -0.071 0.000 1.238 363 Q HN 0.411 nan 8.270 nan 0.000 0.451 364 E N 2.240 122.420 120.200 -0.032 0.000 2.313 364 E HA 0.449 4.771 4.350 -0.046 0.000 0.276 364 E C 0.383 176.972 176.600 -0.018 0.000 1.031 364 E CA 0.262 56.651 56.400 -0.019 0.000 0.857 364 E CB 0.880 30.574 29.700 -0.010 0.000 1.040 364 E HN 0.958 nan 8.360 nan 0.000 0.408 365 G N 2.830 111.625 108.800 -0.007 0.000 2.218 365 G HA2 -0.266 3.666 3.960 -0.046 0.000 0.216 365 G HA3 -0.266 3.666 3.960 -0.046 0.000 0.216 365 G C 0.788 175.687 174.900 -0.001 0.000 0.994 365 G CA 0.072 45.169 45.100 -0.005 0.000 0.637 365 G HN 0.583 nan 8.290 nan 0.000 0.505 366 E N -0.002 120.193 120.200 -0.010 0.000 2.190 366 E HA 0.050 4.373 4.350 -0.046 0.000 0.191 366 E C 1.983 178.614 176.600 0.052 0.000 0.978 366 E CA 0.492 56.890 56.400 -0.003 0.000 0.839 366 E CB 0.060 29.719 29.700 -0.067 0.000 0.787 366 E HN 0.611 nan 8.360 nan 0.000 0.473 367 E N 1.417 121.643 120.200 0.044 0.000 2.058 367 E HA -0.236 4.087 4.350 -0.046 0.000 0.194 367 E C 1.435 178.106 176.600 0.118 0.000 0.997 367 E CA 1.405 57.861 56.400 0.094 0.000 0.801 367 E CB 0.096 29.829 29.700 0.055 0.000 0.746 367 E HN 0.228 nan 8.360 nan 0.000 0.450 368 D N 0.258 120.698 120.400 0.066 0.000 2.104 368 D HA -0.216 4.397 4.640 -0.046 0.000 0.194 368 D C 2.232 178.557 176.300 0.041 0.000 0.994 368 D CA 1.684 55.709 54.000 0.041 0.000 0.830 368 D CB -0.315 40.496 40.800 0.019 0.000 0.959 368 D HN 0.386 nan 8.370 nan 0.000 0.452 369 R N 0.074 120.614 120.500 0.065 0.000 2.148 369 R HA -0.082 4.230 4.340 -0.046 0.000 0.223 369 R C 2.257 178.637 176.300 0.134 0.000 1.088 369 R CA 0.703 56.842 56.100 0.065 0.000 0.985 369 R CB -0.755 29.594 30.300 0.082 0.000 0.880 369 R HN 0.088 nan 8.270 nan 0.000 0.451 370 F N 2.401 122.373 119.950 0.037 0.000 2.146 370 F HA -0.043 4.454 4.527 -0.051 0.000 0.298 370 F C 2.222 178.055 175.800 0.054 0.000 1.096 370 F CA 1.347 59.397 58.000 0.083 0.000 1.275 370 F CB -0.045 38.977 39.000 0.036 0.000 1.008 370 F HN -0.052 nan 8.300 nan 0.000 0.480 371 Q N 0.390 120.192 119.800 0.003 0.000 2.234 371 Q HA -0.172 4.140 4.340 -0.046 0.000 0.206 371 Q C 2.478 178.376 176.000 -0.170 0.000 0.980 371 Q CA 1.256 57.002 55.803 -0.095 0.000 0.869 371 Q CB -1.056 27.670 28.738 -0.020 0.000 0.912 371 Q HN 0.523 nan 8.270 nan 0.000 0.436 372 A N 1.126 123.822 122.820 -0.206 0.000 1.986 372 A HA -0.191 4.101 4.320 -0.046 0.000 0.220 372 A C 1.339 178.673 177.584 -0.417 0.000 1.171 372 A CA 1.346 53.192 52.037 -0.319 0.000 0.640 372 A CB -0.603 18.153 19.000 -0.406 0.000 0.811 372 A HN 0.393 nan 8.150 nan 0.000 0.451 373 H N 0.001 118.941 119.070 -0.217 0.000 2.568 373 H HA 0.141 4.669 4.556 -0.047 0.000 0.302 373 H C 1.910 177.073 175.328 -0.276 0.000 1.065 373 H CA 0.680 56.584 56.048 -0.239 0.000 1.140 373 H CB -0.156 29.438 29.762 -0.280 0.000 1.474 373 H HN 0.711 nan 8.280 nan 0.000 0.545 374 S N 0.498 116.095 115.700 -0.171 0.000 2.402 374 S HA -0.112 4.331 4.470 -0.046 0.000 0.229 374 S C 1.764 176.308 174.600 -0.092 0.000 1.021 374 S CA 0.599 58.708 58.200 -0.151 0.000 0.974 374 S CB 0.043 63.173 63.200 -0.116 0.000 0.800 374 S HN 0.323 nan 8.310 nan 0.000 0.484 375 K N 0.204 120.561 120.400 -0.071 0.000 2.288 375 K HA 0.181 4.473 4.320 -0.046 0.000 0.201 375 K C 0.027 176.605 176.600 -0.037 0.000 1.048 375 K CA 0.025 56.284 56.287 -0.047 0.000 0.956 375 K CB -0.324 32.151 32.500 -0.041 0.000 0.746 375 K HN 0.285 nan 8.250 nan 0.000 0.461 376 L N 1.744 122.946 121.223 -0.035 0.000 2.456 376 L HA 0.086 4.398 4.340 -0.046 0.000 0.277 376 L C 0.643 177.491 176.870 -0.036 0.000 1.124 376 L CA 0.247 55.073 54.840 -0.024 0.000 0.880 376 L CB 0.439 42.493 42.059 -0.008 0.000 1.192 376 L HN 0.041 nan 8.230 nan 0.000 0.463 377 G N 2.926 111.713 108.800 -0.021 0.000 2.494 377 G HA2 0.131 4.063 3.960 -0.046 0.000 0.270 377 G HA3 0.131 4.063 3.960 -0.046 0.000 0.270 377 G C 0.031 174.928 174.900 -0.004 0.000 1.423 377 G CA -0.321 44.771 45.100 -0.014 0.000 1.055 377 G HN 0.830 nan 8.290 nan 0.000 0.536 378 N N -1.090 117.614 118.700 0.006 0.000 2.641 378 N HA -0.164 4.549 4.740 -0.046 0.000 0.267 378 N C -0.233 175.284 175.510 0.012 0.000 1.087 378 N CA 0.477 53.539 53.050 0.020 0.000 0.731 378 N CB -0.786 37.725 38.487 0.040 0.000 0.886 378 N HN 0.615 nan 8.380 nan 0.000 0.547 379 R N 1.182 121.683 120.500 0.002 0.000 2.407 379 R HA 0.519 4.831 4.340 -0.046 0.000 0.303 379 R C 0.014 176.294 176.300 -0.034 0.000 0.981 379 R CA -0.662 55.435 56.100 -0.004 0.000 0.905 379 R CB 1.590 31.904 30.300 0.023 0.000 1.099 379 R HN 0.289 nan 8.270 nan 0.000 0.459 380 K N 2.600 122.953 120.400 -0.078 0.000 2.468 380 K HA 0.305 4.597 4.320 -0.046 0.000 0.252 380 K C -1.464 175.027 176.600 -0.182 0.000 0.932 380 K CA -0.916 55.290 56.287 -0.135 0.000 0.794 380 K CB 1.517 33.917 32.500 -0.166 0.000 1.241 380 K HN 0.268 nan 8.250 nan 0.000 0.428 381 L N 5.402 126.524 121.223 -0.168 0.000 2.313 381 L HA 0.418 4.730 4.340 -0.046 0.000 0.282 381 L C -1.357 175.426 176.870 -0.145 0.000 1.092 381 L CA 0.166 54.919 54.840 -0.145 0.000 0.831 381 L CB 0.415 42.429 42.059 -0.075 0.000 1.159 381 L HN 0.535 nan 8.230 nan 0.000 0.442 382 L N 3.798 124.883 121.223 -0.230 0.000 2.388 382 L HA 0.456 4.769 4.340 -0.046 0.000 0.264 382 L C -1.063 175.756 176.870 -0.086 0.000 0.998 382 L CA -0.733 53.989 54.840 -0.195 0.000 0.817 382 L CB 1.708 43.597 42.059 -0.284 0.000 1.338 382 L HN 0.525 nan 8.230 nan 0.000 0.414 383 W N 0.404 121.795 121.300 0.151 0.000 2.218 383 W HA 0.333 4.980 4.660 -0.020 0.000 0.326 383 W C 0.054 176.785 176.519 0.354 0.000 1.276 383 W CA 0.230 57.676 57.345 0.170 0.000 1.210 383 W CB 0.378 29.840 29.460 0.005 0.000 1.143 383 W HN 0.400 nan 8.180 nan 0.000 0.563 384 H N 1.135 120.516 119.070 0.520 0.000 3.177 384 H HA 0.416 4.942 4.556 -0.049 0.000 0.314 384 H C 0.121 175.657 175.328 0.348 0.000 1.059 384 H CA -0.479 55.764 56.048 0.325 0.000 1.515 384 H CB 0.339 30.214 29.762 0.188 0.000 1.672 384 H HN 0.519 nan 8.280 nan 0.000 0.514 385 G N 2.468 111.269 108.800 0.003 0.000 2.448 385 G HA2 0.463 4.396 3.960 -0.046 0.000 0.285 385 G HA3 0.463 4.396 3.960 -0.046 0.000 0.285 385 G C -0.714 174.187 174.900 0.001 0.000 1.176 385 G CA -0.149 44.995 45.100 0.075 0.000 0.852 385 G HN 0.599 nan 8.290 nan 0.000 0.530 386 T N -0.250 114.393 114.554 0.148 0.000 2.853 386 T HA 0.423 4.746 4.350 -0.046 0.000 0.311 386 T C -0.748 174.054 174.700 0.171 0.000 1.307 386 T CA -0.853 61.358 62.100 0.184 0.000 1.019 386 T CB 1.118 70.202 68.868 0.361 0.000 1.264 386 T HN 0.748 nan 8.240 nan 0.000 0.497 387 N N 2.686 121.478 118.700 0.154 0.000 2.513 387 N HA 0.211 4.924 4.740 -0.046 0.000 0.274 387 N C 1.269 176.865 175.510 0.145 0.000 1.189 387 N CA -0.709 52.420 53.050 0.132 0.000 0.975 387 N CB 0.282 38.832 38.487 0.105 0.000 1.157 387 N HN 0.764 nan 8.380 nan 0.000 0.465 388 M N 0.486 120.163 119.600 0.128 0.000 2.267 388 M HA -0.147 4.305 4.480 -0.046 0.000 0.263 388 M C 1.496 177.809 176.300 0.021 0.000 1.063 388 M CA 1.634 56.996 55.300 0.103 0.000 1.090 388 M CB -0.201 32.457 32.600 0.097 0.000 1.392 388 M HN 0.775 nan 8.290 nan 0.000 0.422 389 A N -0.593 122.273 122.820 0.076 0.000 2.121 389 A HA -0.068 4.225 4.320 -0.046 0.000 0.218 389 A C 1.743 179.478 177.584 0.252 0.000 1.154 389 A CA 1.560 53.716 52.037 0.198 0.000 0.679 389 A CB -0.771 18.383 19.000 0.258 0.000 0.795 389 A HN 0.584 nan 8.150 nan 0.000 0.458 390 V N -4.364 115.645 119.914 0.158 0.000 3.528 390 V HA 0.133 4.226 4.120 -0.046 0.000 0.294 390 V C 1.715 177.878 176.094 0.116 0.000 1.404 390 V CA 0.719 63.102 62.300 0.137 0.000 1.065 390 V CB -0.342 31.560 31.823 0.131 0.000 0.904 390 V HN 0.067 nan 8.190 nan 0.000 0.435 391 V N 1.870 121.846 119.914 0.103 0.000 2.287 391 V HA -0.243 3.850 4.120 -0.046 0.000 0.248 391 V C 3.176 179.273 176.094 0.004 0.000 1.053 391 V CA 2.749 65.115 62.300 0.110 0.000 1.027 391 V CB -1.312 30.462 31.823 -0.081 0.000 0.646 391 V HN 0.674 nan 8.190 nan 0.000 0.447 392 A N -0.003 122.730 122.820 -0.145 0.000 1.883 392 A HA -0.165 4.128 4.320 -0.046 0.000 0.217 392 A C 2.446 179.989 177.584 -0.068 0.000 1.186 392 A CA 2.333 54.230 52.037 -0.234 0.000 0.624 392 A CB -0.899 17.753 19.000 -0.579 0.000 0.822 392 A HN 0.605 nan 8.150 nan 0.000 0.444 393 A N -0.169 122.640 122.820 -0.020 0.000 1.908 393 A HA -0.106 4.187 4.320 -0.046 0.000 0.218 393 A C 2.131 179.696 177.584 -0.032 0.000 1.181 393 A CA 1.606 53.641 52.037 -0.004 0.000 0.627 393 A CB -0.626 18.383 19.000 0.014 0.000 0.818 393 A HN 0.517 nan 8.150 nan 0.000 0.445 394 I N -0.378 120.167 120.570 -0.042 0.000 2.226 394 I HA -0.248 3.895 4.170 -0.046 0.000 0.245 394 I C 2.338 178.365 176.117 -0.151 0.000 1.100 394 I CA 1.036 62.246 61.300 -0.151 0.000 1.374 394 I CB -0.326 37.503 38.000 -0.285 0.000 1.057 394 I HN 0.289 nan 8.210 nan 0.000 0.413 395 L N 0.030 121.224 121.223 -0.048 0.000 2.083 395 L HA -0.202 4.110 4.340 -0.046 0.000 0.209 395 L C 2.584 179.426 176.870 -0.047 0.000 1.083 395 L CA 1.578 56.404 54.840 -0.024 0.000 0.752 395 L CB -0.953 41.112 42.059 0.009 0.000 0.899 395 L HN 0.295 nan 8.230 nan 0.000 0.433 396 T N -1.809 112.724 114.554 -0.034 0.000 2.812 396 T HA -0.080 4.242 4.350 -0.046 0.000 0.264 396 T C 1.878 176.555 174.700 -0.039 0.000 1.042 396 T CA 1.548 63.633 62.100 -0.025 0.000 1.140 396 T CB 0.054 68.927 68.868 0.008 0.000 0.870 396 T HN 0.221 nan 8.240 nan 0.000 0.445 397 S N -0.560 115.108 115.700 -0.054 0.000 2.559 397 S HA 0.523 4.966 4.470 -0.046 0.000 0.226 397 S C 0.955 175.506 174.600 -0.080 0.000 1.030 397 S CA 0.075 58.243 58.200 -0.054 0.000 0.956 397 S CB 0.688 63.863 63.200 -0.042 0.000 0.900 397 S HN 0.847 nan 8.310 nan 0.000 0.510 398 G N 1.649 110.375 108.800 -0.122 0.000 2.795 398 G HA2 -0.193 3.740 3.960 -0.046 0.000 0.664 398 G HA3 -0.193 3.740 3.960 -0.046 0.000 0.664 398 G C -0.720 174.060 174.900 -0.199 0.000 1.381 398 G CA -0.944 44.055 45.100 -0.167 0.000 0.853 398 G HN 0.326 nan 8.290 nan 0.000 0.545 399 L N 0.408 121.486 121.223 -0.242 0.000 2.410 399 L HA 0.511 4.823 4.340 -0.046 0.000 0.273 399 L C 1.211 177.987 176.870 -0.157 0.000 1.152 399 L CA -0.004 54.677 54.840 -0.265 0.000 0.855 399 L CB 0.658 42.506 42.059 -0.351 0.000 1.129 399 L HN 0.598 nan 8.230 nan 0.000 0.463 400 R N 3.156 123.577 120.500 -0.131 0.000 2.803 400 R HA 0.609 4.922 4.340 -0.046 0.000 0.276 400 R C -0.990 175.276 176.300 -0.057 0.000 0.978 400 R CA -0.734 55.323 56.100 -0.072 0.000 0.939 400 R CB 2.177 32.447 30.300 -0.049 0.000 1.179 400 R HN 0.472 nan 8.270 nan 0.000 0.472 401 I N 3.515 124.066 120.570 -0.032 0.000 2.306 401 I HA 0.233 4.375 4.170 -0.046 0.000 0.288 401 I C -0.278 175.832 176.117 -0.012 0.000 1.036 401 I CA -0.296 60.996 61.300 -0.013 0.000 1.221 401 I CB 0.876 38.876 38.000 -0.001 0.000 1.385 401 I HN 0.281 nan 8.210 nan 0.000 0.472 402 M N 7.608 127.205 119.600 -0.005 0.000 2.314 402 M HA 0.430 4.882 4.480 -0.046 0.000 0.342 402 M C -2.315 173.952 176.300 -0.055 0.000 1.171 402 M CA -2.712 52.575 55.300 -0.020 0.000 1.098 402 M CB 0.161 32.769 32.600 0.013 0.000 1.559 402 M HN 0.076 nan 8.290 nan 0.000 0.459 403 P HA 0.037 nan 4.420 nan 0.000 0.266 403 P C -0.471 176.694 177.300 -0.225 0.000 1.193 403 P CA 0.736 63.679 63.100 -0.262 0.000 0.770 403 P CB 0.154 31.650 31.700 -0.340 0.000 0.836 404 H N -2.056 116.948 119.070 -0.110 0.000 3.641 404 H HA -0.171 4.357 4.556 -0.046 0.000 0.193 404 H C 0.401 175.756 175.328 0.046 0.000 1.013 404 H CA 1.101 57.130 56.048 -0.031 0.000 1.212 404 H CB -2.067 27.665 29.762 -0.050 0.000 1.089 404 H HN 0.510 nan 8.280 nan 0.000 0.339 405 S N 0.165 115.925 115.700 0.101 0.000 2.603 405 S HA 0.686 5.129 4.470 -0.046 0.000 0.268 405 S C 0.956 175.624 174.600 0.115 0.000 1.317 405 S CA 0.164 58.429 58.200 0.109 0.000 1.012 405 S CB 2.652 65.904 63.200 0.086 0.000 0.926 405 S HN 0.890 nan 8.310 nan 0.000 0.539 406 G N -0.728 108.144 108.800 0.120 0.000 2.341 406 G HA2 0.706 4.639 3.960 -0.046 0.000 0.299 406 G HA3 0.706 4.639 3.960 -0.046 0.000 0.299 406 G C -0.371 174.589 174.900 0.100 0.000 1.274 406 G CA -0.048 45.144 45.100 0.154 0.000 0.853 406 G HN 1.886 nan 8.290 nan 0.000 0.493 407 G N -1.612 107.275 108.800 0.145 0.000 2.350 407 G HA2 0.329 4.262 3.960 -0.046 0.000 0.276 407 G HA3 0.329 4.262 3.960 -0.046 0.000 0.276 407 G C 0.276 175.321 174.900 0.241 0.000 1.313 407 G CA 0.168 45.318 45.100 0.084 0.000 0.903 407 G HN 0.715 nan 8.290 nan 0.000 0.490 408 R N -0.942 119.729 120.500 0.285 0.000 2.189 408 R HA 0.091 4.403 4.340 -0.046 0.000 0.223 408 R C 1.274 177.822 176.300 0.413 0.000 1.092 408 R CA 1.533 57.834 56.100 0.335 0.000 0.989 408 R CB -0.086 30.448 30.300 0.390 0.000 0.876 408 R HN 0.252 nan 8.270 nan 0.000 0.457 409 V N -0.626 119.560 119.914 0.454 0.000 3.070 409 V HA 0.350 4.443 4.120 -0.046 0.000 0.345 409 V C 0.596 176.850 176.094 0.267 0.000 1.403 409 V CA 0.098 62.563 62.300 0.275 0.000 1.155 409 V CB 0.153 32.022 31.823 0.076 0.000 1.140 409 V HN 0.563 nan 8.190 nan 0.000 0.505 410 G N 1.286 110.282 108.800 0.326 0.000 2.615 410 G HA2 -0.242 3.690 3.960 -0.046 0.000 0.218 410 G HA3 -0.242 3.690 3.960 -0.046 0.000 0.218 410 G C -0.146 174.947 174.900 0.321 0.000 1.339 410 G CA -0.060 45.215 45.100 0.291 0.000 0.884 410 G HN 0.400 nan 8.290 nan 0.000 0.559 411 K N 1.180 121.755 120.400 0.291 0.000 2.180 411 K HA 0.529 4.821 4.320 -0.046 0.000 0.250 411 K C 0.712 177.425 176.600 0.190 0.000 1.135 411 K CA 0.513 56.934 56.287 0.223 0.000 1.037 411 K CB -0.638 31.953 32.500 0.152 0.000 1.624 411 K HN 1.093 nan 8.250 nan 0.000 0.382 412 G N 2.145 110.937 108.800 -0.013 0.000 3.021 412 G HA2 0.451 4.383 3.960 -0.046 0.000 0.290 412 G HA3 0.451 4.383 3.960 -0.046 0.000 0.290 412 G C -1.071 173.699 174.900 -0.218 0.000 1.291 412 G CA -0.860 44.031 45.100 -0.348 0.000 0.834 412 G HN 0.337 nan 8.290 nan 0.000 0.564 413 I N 0.481 120.864 120.570 -0.312 0.000 2.359 413 I HA 0.324 4.466 4.170 -0.046 0.000 0.294 413 I C -1.079 174.799 176.117 -0.399 0.000 0.987 413 I CA -0.568 60.576 61.300 -0.260 0.000 1.225 413 I CB 1.355 39.207 38.000 -0.247 0.000 1.366 413 I HN 0.308 nan 8.210 nan 0.000 0.466 414 Y N 5.680 125.733 120.300 -0.410 0.000 2.326 414 Y HA 0.529 5.050 4.550 -0.048 0.000 0.337 414 Y C -0.355 175.293 175.900 -0.420 0.000 1.023 414 Y CA -0.249 57.683 58.100 -0.281 0.000 1.143 414 Y CB 1.056 39.389 38.460 -0.211 0.000 1.183 414 Y HN 0.335 nan 8.280 nan 0.000 0.485 415 F N 1.115 121.201 119.950 0.225 0.000 2.620 415 F HA 0.848 5.352 4.527 -0.039 0.000 0.320 415 F C -0.266 175.683 175.800 0.248 0.000 1.069 415 F CA -1.198 56.938 58.000 0.226 0.000 0.953 415 F CB 1.735 40.809 39.000 0.123 0.000 1.322 415 F HN 0.405 nan 8.300 nan 0.000 0.479 416 A N -0.106 122.980 122.820 0.442 0.000 2.475 416 A HA 0.573 4.866 4.320 -0.046 0.000 0.301 416 A C 0.075 177.857 177.584 0.330 0.000 1.059 416 A CA -0.143 52.125 52.037 0.384 0.000 0.710 416 A CB 1.303 20.494 19.000 0.318 0.000 1.288 416 A HN 0.841 nan 8.150 nan 0.000 0.408 417 S N 0.389 116.256 115.700 0.278 0.000 2.528 417 S HA 0.111 4.554 4.470 -0.046 0.000 0.219 417 S C 0.185 175.061 174.600 0.459 0.000 0.985 417 S CA 0.412 58.797 58.200 0.308 0.000 0.914 417 S CB -0.108 63.212 63.200 0.200 0.000 0.776 417 S HN 0.686 nan 8.310 nan 0.000 0.526 418 E N 2.165 122.559 120.200 0.324 0.000 2.113 418 E HA 0.272 4.595 4.350 -0.046 0.000 0.273 418 E C 0.415 176.985 176.600 -0.050 0.000 0.924 418 E CA -0.461 56.041 56.400 0.168 0.000 0.764 418 E CB 0.856 30.630 29.700 0.123 0.000 1.104 418 E HN 0.216 nan 8.360 nan 0.000 0.406 419 N N 2.486 120.944 118.700 -0.403 0.000 2.061 419 N HA -0.225 4.487 4.740 -0.046 0.000 0.193 419 N C 1.590 176.826 175.510 -0.458 0.000 1.030 419 N CA 2.113 54.598 53.050 -0.942 0.000 0.856 419 N CB 0.151 37.949 38.487 -1.149 0.000 1.023 419 N HN 0.450 nan 8.380 nan 0.000 0.424 420 S N 0.440 115.988 115.700 -0.253 0.000 2.383 420 S HA -0.189 4.253 4.470 -0.046 0.000 0.229 420 S C 1.958 176.508 174.600 -0.083 0.000 1.030 420 S CA 1.396 59.505 58.200 -0.150 0.000 1.002 420 S CB -0.367 62.780 63.200 -0.088 0.000 0.829 420 S HN 0.312 nan 8.310 nan 0.000 0.467 421 K N 1.669 122.057 120.400 -0.019 0.000 2.002 421 K HA 0.056 4.348 4.320 -0.046 0.000 0.209 421 K C 2.290 178.980 176.600 0.150 0.000 1.048 421 K CA 1.911 58.246 56.287 0.080 0.000 0.930 421 K CB -0.935 31.651 32.500 0.143 0.000 0.714 421 K HN 0.336 nan 8.250 nan 0.000 0.438 422 S N -0.001 115.755 115.700 0.093 0.000 2.402 422 S HA -0.030 4.412 4.470 -0.046 0.000 0.229 422 S C 1.874 176.519 174.600 0.075 0.000 1.021 422 S CA 0.911 59.194 58.200 0.138 0.000 0.974 422 S CB -0.365 62.902 63.200 0.111 0.000 0.800 422 S HN 0.527 nan 8.310 nan 0.000 0.484 423 A N 1.220 123.990 122.820 -0.083 0.000 2.070 423 A HA 0.073 4.365 4.320 -0.046 0.000 0.220 423 A C 2.209 179.733 177.584 -0.100 0.000 1.159 423 A CA 1.508 53.473 52.037 -0.119 0.000 0.656 423 A CB -1.103 17.782 19.000 -0.191 0.000 0.800 423 A HN 0.518 nan 8.150 nan 0.000 0.453 424 G N -1.904 106.819 108.800 -0.129 0.000 2.470 424 G HA2 -0.139 3.793 3.960 -0.046 0.000 0.220 424 G HA3 -0.139 3.793 3.960 -0.046 0.000 0.220 424 G C 1.105 175.753 174.900 -0.420 0.000 1.121 424 G CA 0.986 45.908 45.100 -0.296 0.000 0.766 424 G HN 0.635 nan 8.290 nan 0.000 0.553 425 Y N -0.269 119.986 120.300 -0.073 0.000 2.457 425 Y HA 0.336 4.857 4.550 -0.047 0.000 0.263 425 Y C 0.800 176.671 175.900 -0.048 0.000 1.164 425 Y CA -0.621 57.436 58.100 -0.071 0.000 1.274 425 Y CB 0.615 39.008 38.460 -0.113 0.000 1.097 425 Y HN -0.109 nan 8.280 nan 0.000 0.523 426 V N 3.921 123.861 119.914 0.044 0.000 2.356 426 V HA 0.065 4.157 4.120 -0.046 0.000 0.258 426 V C 0.015 176.115 176.094 0.011 0.000 1.065 426 V CA -0.435 61.886 62.300 0.034 0.000 0.935 426 V CB -0.170 31.650 31.823 -0.006 0.000 1.061 426 V HN 0.096 nan 8.190 nan 0.000 0.484 427 I N 5.207 125.802 120.570 0.042 0.000 2.291 427 I HA 0.442 4.584 4.170 -0.046 0.000 0.292 427 I C 0.957 177.104 176.117 0.049 0.000 1.064 427 I CA 0.303 61.623 61.300 0.033 0.000 1.269 427 I CB 0.405 38.431 38.000 0.043 0.000 1.418 427 I HN 0.555 nan 8.210 nan 0.000 0.485 428 G N 6.913 115.736 108.800 0.038 0.000 2.642 428 G HA2 0.757 4.690 3.960 -0.046 0.000 0.291 428 G HA3 0.757 4.690 3.960 -0.046 0.000 0.291 428 G C -0.369 174.573 174.900 0.070 0.000 1.345 428 G CA -0.635 44.496 45.100 0.052 0.000 1.043 428 G HN 0.358 nan 8.290 nan 0.000 0.528 429 M N -0.161 119.478 119.600 0.066 0.000 2.457 429 M HA 0.351 4.803 4.480 -0.046 0.000 0.300 429 M C -0.731 175.560 176.300 -0.014 0.000 1.141 429 M CA -0.704 54.617 55.300 0.035 0.000 0.901 429 M CB 2.408 35.013 32.600 0.008 0.000 1.687 429 M HN 0.384 nan 8.290 nan 0.000 0.449 430 K N 1.256 121.604 120.400 -0.087 0.000 2.383 430 K HA 0.306 4.598 4.320 -0.046 0.000 0.286 430 K C -0.837 175.608 176.600 -0.259 0.000 1.051 430 K CA 0.003 56.122 56.287 -0.280 0.000 0.974 430 K CB 0.273 32.600 32.500 -0.288 0.000 0.968 430 K HN 0.565 nan 8.250 nan 0.000 0.475 431 C N 3.345 122.407 119.300 -0.397 0.000 2.281 431 C HA 0.437 4.869 4.460 -0.046 0.000 0.323 431 C C 1.525 176.137 174.990 -0.631 0.000 1.270 431 C CA -0.061 58.688 59.018 -0.448 0.000 1.559 431 C CB -0.062 27.421 27.740 -0.428 0.000 2.239 431 C HN 1.148 nan 8.230 nan 0.000 0.488 432 G N 3.646 112.240 108.800 -0.343 0.000 2.952 432 G HA2 -0.289 3.643 3.960 -0.046 0.000 0.346 432 G HA3 -0.289 3.643 3.960 -0.046 0.000 0.346 432 G C 0.971 175.719 174.900 -0.254 0.000 1.191 432 G CA 0.995 45.946 45.100 -0.248 0.000 0.961 432 G HN 1.526 nan 8.290 nan 0.000 0.588 433 A N 0.766 123.441 122.820 -0.242 0.000 2.470 433 A HA 0.639 4.931 4.320 -0.046 0.000 0.251 433 A C 0.499 178.009 177.584 -0.124 0.000 1.245 433 A CA 1.213 53.167 52.037 -0.138 0.000 0.932 433 A CB -0.059 18.918 19.000 -0.038 0.000 1.037 433 A HN 1.590 nan 8.150 nan 0.000 0.522 434 H N -3.377 115.573 119.070 -0.200 0.000 2.908 434 H HA 0.781 5.310 4.556 -0.045 0.000 0.350 434 H C -1.158 174.013 175.328 -0.262 0.000 1.217 434 H CA -1.006 54.921 56.048 -0.201 0.000 1.168 434 H CB 0.465 30.074 29.762 -0.254 0.000 1.891 434 H HN 0.174 nan 8.280 nan 0.000 0.566 435 H N -0.021 119.106 119.070 0.095 0.000 2.551 435 H HA 0.506 5.034 4.556 -0.047 0.000 0.321 435 H C -0.839 174.551 175.328 0.102 0.000 1.028 435 H CA -0.871 55.206 56.048 0.050 0.000 1.215 435 H CB 1.393 31.173 29.762 0.029 0.000 1.414 435 H HN 0.438 nan 8.280 nan 0.000 0.480 436 V N 2.908 122.911 119.914 0.149 0.000 2.472 436 V HA 0.778 4.870 4.120 -0.046 0.000 0.290 436 V C 0.768 176.810 176.094 -0.087 0.000 1.037 436 V CA -0.496 61.830 62.300 0.043 0.000 0.908 436 V CB 1.563 33.410 31.823 0.041 0.000 0.985 436 V HN 0.936 nan 8.190 nan 0.000 0.454 437 G N 2.318 110.965 108.800 -0.255 0.000 2.695 437 G HA2 0.707 4.640 3.960 -0.046 0.000 0.290 437 G HA3 0.707 4.640 3.960 -0.046 0.000 0.290 437 G C -2.280 172.308 174.900 -0.521 0.000 1.410 437 G CA -0.527 44.410 45.100 -0.271 0.000 0.844 437 G HN 0.403 nan 8.290 nan 0.000 0.478 438 Y N -0.478 119.829 120.300 0.011 0.000 2.462 438 Y HA 0.741 5.262 4.550 -0.050 0.000 0.346 438 Y C 0.380 176.245 175.900 -0.057 0.000 0.976 438 Y CA -0.774 57.303 58.100 -0.038 0.000 1.044 438 Y CB 2.612 41.004 38.460 -0.114 0.000 1.230 438 Y HN 0.315 nan 8.280 nan 0.000 0.455 439 M N 3.272 122.921 119.600 0.081 0.000 2.446 439 M HA 0.471 4.923 4.480 -0.046 0.000 0.294 439 M C -1.673 174.680 176.300 0.088 0.000 1.158 439 M CA -0.539 54.847 55.300 0.143 0.000 0.899 439 M CB 2.318 35.045 32.600 0.211 0.000 1.687 439 M HN 0.432 nan 8.290 nan 0.000 0.455 440 F N 2.025 122.198 119.950 0.371 0.000 2.399 440 F HA 0.626 5.122 4.527 -0.052 0.000 0.328 440 F C -0.238 175.728 175.800 0.277 0.000 1.084 440 F CA -0.560 57.627 58.000 0.311 0.000 1.053 440 F CB 1.040 40.191 39.000 0.253 0.000 1.209 440 F HN 0.353 nan 8.300 nan 0.000 0.502 441 L N 1.812 123.242 121.223 0.344 0.000 2.313 441 L HA 0.662 4.975 4.340 -0.046 0.000 0.283 441 L C 0.133 177.077 176.870 0.124 0.000 1.013 441 L CA -0.530 54.361 54.840 0.085 0.000 0.816 441 L CB 1.541 43.567 42.059 -0.056 0.000 1.236 441 L HN 0.755 nan 8.230 nan 0.000 0.419 442 G N 1.546 110.368 108.800 0.036 0.000 2.452 442 G HA2 0.393 4.325 3.960 -0.046 0.000 0.324 442 G HA3 0.393 4.325 3.960 -0.046 0.000 0.324 442 G C -1.151 173.606 174.900 -0.239 0.000 1.214 442 G CA -0.371 44.672 45.100 -0.094 0.000 0.947 442 G HN 0.591 nan 8.290 nan 0.000 0.478 443 E N 1.384 121.430 120.200 -0.257 0.000 2.152 443 E HA 0.378 4.701 4.350 -0.046 0.000 0.285 443 E C -0.770 175.704 176.600 -0.211 0.000 1.043 443 E CA -0.408 55.869 56.400 -0.206 0.000 0.839 443 E CB 0.988 30.598 29.700 -0.151 0.000 1.069 443 E HN 0.121 nan 8.360 nan 0.000 0.399 444 V N 3.757 123.539 119.914 -0.220 0.000 2.384 444 V HA 0.422 4.514 4.120 -0.046 0.000 0.287 444 V C 0.085 176.154 176.094 -0.042 0.000 1.020 444 V CA -0.828 61.345 62.300 -0.212 0.000 0.850 444 V CB 1.362 32.874 31.823 -0.518 0.000 0.987 444 V HN 0.800 nan 8.190 nan 0.000 0.436 445 A N 5.346 128.190 122.820 0.040 0.000 2.527 445 A HA 0.536 4.829 4.320 -0.046 0.000 0.313 445 A C 0.871 178.427 177.584 -0.045 0.000 1.410 445 A CA -0.195 51.828 52.037 -0.024 0.000 1.060 445 A CB -0.146 18.783 19.000 -0.118 0.000 1.137 445 A HN 0.916 nan 8.150 nan 0.000 0.542 446 L N 2.728 123.949 121.223 -0.004 0.000 2.209 446 L HA 0.159 4.472 4.340 -0.046 0.000 0.207 446 L C 1.994 178.896 176.870 0.053 0.000 1.094 446 L CA 0.940 55.807 54.840 0.045 0.000 0.790 446 L CB -0.789 41.331 42.059 0.103 0.000 0.932 446 L HN 0.970 nan 8.230 nan 0.000 0.447 447 G N 0.522 109.340 108.800 0.031 0.000 2.582 447 G HA2 -0.389 3.543 3.960 -0.046 0.000 0.288 447 G HA3 -0.389 3.543 3.960 -0.046 0.000 0.288 447 G C 0.187 175.124 174.900 0.061 0.000 1.247 447 G CA 0.211 45.330 45.100 0.031 0.000 0.972 447 G HN 0.333 nan 8.290 nan 0.000 0.557 448 R N 1.888 122.423 120.500 0.058 0.000 2.296 448 R HA 0.312 4.624 4.340 -0.046 0.000 0.323 448 R C 0.048 176.499 176.300 0.252 0.000 1.067 448 R CA 0.179 56.334 56.100 0.093 0.000 0.946 448 R CB -0.099 30.177 30.300 -0.040 0.000 0.991 448 R HN 0.578 nan 8.270 nan 0.000 0.448 449 E N 2.717 123.048 120.200 0.219 0.000 2.283 449 E HA 0.040 4.363 4.350 -0.046 0.000 0.278 449 E C -0.919 175.739 176.600 0.097 0.000 1.027 449 E CA -0.483 56.020 56.400 0.172 0.000 0.843 449 E CB 1.154 30.927 29.700 0.123 0.000 1.062 449 E HN 0.475 nan 8.360 nan 0.000 0.401 450 H N 2.364 121.342 119.070 -0.152 0.000 2.541 450 H HA 0.201 4.729 4.556 -0.047 0.000 0.316 450 H C -1.080 174.119 175.328 -0.215 0.000 1.043 450 H CA -0.442 55.283 56.048 -0.538 0.000 1.232 450 H CB 0.304 29.533 29.762 -0.887 0.000 1.406 450 H HN 0.502 nan 8.280 nan 0.000 0.469 451 H N 5.660 124.375 119.070 -0.592 0.000 2.502 451 H HA 0.318 4.845 4.556 -0.047 0.000 0.327 451 H C 0.317 175.316 175.328 -0.548 0.000 1.099 451 H CA -0.613 55.152 56.048 -0.472 0.000 1.323 451 H CB 1.338 30.958 29.762 -0.236 0.000 1.450 451 H HN 0.613 nan 8.280 nan 0.000 0.502 452 I N 0.342 120.758 120.570 -0.257 0.000 2.957 452 I HA 0.383 4.526 4.170 -0.046 0.000 0.310 452 I C 0.082 176.192 176.117 -0.011 0.000 1.063 452 I CA -1.129 60.096 61.300 -0.124 0.000 1.033 452 I CB 2.229 40.188 38.000 -0.068 0.000 1.230 452 I HN 0.593 nan 8.210 nan 0.000 0.447 453 N N 0.753 119.541 118.700 0.148 0.000 2.184 453 N HA 0.190 4.902 4.740 -0.046 0.000 0.234 453 N C -0.796 174.902 175.510 0.313 0.000 1.282 453 N CA -0.226 52.989 53.050 0.274 0.000 0.877 453 N CB 0.881 39.580 38.487 0.354 0.000 1.184 453 N HN 0.746 nan 8.380 nan 0.000 0.510 454 T N 0.201 114.936 114.554 0.302 0.000 2.916 454 T HA 0.281 4.603 4.350 -0.046 0.000 0.305 454 T C -1.395 173.497 174.700 0.319 0.000 1.119 454 T CA -0.607 61.635 62.100 0.236 0.000 1.008 454 T CB 1.977 70.927 68.868 0.136 0.000 1.129 454 T HN -0.082 nan 8.240 nan 0.000 0.480 455 D N 2.584 123.102 120.400 0.197 0.000 2.472 455 D HA 0.228 4.840 4.640 -0.046 0.000 0.237 455 D C 0.250 176.665 176.300 0.192 0.000 1.141 455 D CA 0.492 54.629 54.000 0.228 0.000 0.875 455 D CB 0.310 41.139 40.800 0.049 0.000 1.192 455 D HN 0.381 nan 8.370 nan 0.000 0.450 456 N N 1.727 120.555 118.700 0.214 0.000 2.710 456 N HA 0.216 4.929 4.740 -0.046 0.000 0.244 456 N C -2.534 173.068 175.510 0.154 0.000 1.321 456 N CA -1.685 51.453 53.050 0.147 0.000 0.758 456 N CB 1.326 39.886 38.487 0.120 0.000 1.284 456 N HN -0.051 nan 8.380 nan 0.000 0.530 457 P HA -0.017 nan 4.420 nan 0.000 0.236 457 P C 0.739 178.110 177.300 0.120 0.000 1.172 457 P CA 0.869 64.056 63.100 0.145 0.000 0.759 457 P CB 0.225 31.992 31.700 0.112 0.000 0.843 458 S N -2.254 113.500 115.700 0.090 0.000 2.540 458 S HA 0.138 4.580 4.470 -0.046 0.000 0.218 458 S C 0.571 175.195 174.600 0.040 0.000 0.977 458 S CA -0.317 57.919 58.200 0.060 0.000 0.918 458 S CB -0.854 62.370 63.200 0.040 0.000 0.806 458 S HN 0.005 nan 8.310 nan 0.000 0.496 459 L N 2.085 123.339 121.223 0.051 0.000 2.462 459 L HA 0.252 4.565 4.340 -0.046 0.000 0.272 459 L C 1.176 178.032 176.870 -0.023 0.000 1.166 459 L CA 0.134 54.957 54.840 -0.030 0.000 0.880 459 L CB 0.554 42.599 42.059 -0.023 0.000 1.142 459 L HN 0.235 nan 8.230 nan 0.000 0.473 460 K N 1.292 121.602 120.400 -0.150 0.000 2.438 460 K HA 0.187 4.479 4.320 -0.046 0.000 0.206 460 K C -0.195 176.247 176.600 -0.263 0.000 1.081 460 K CA 0.041 56.283 56.287 -0.076 0.000 1.053 460 K CB 0.913 33.403 32.500 -0.017 0.000 0.908 460 K HN 0.740 nan 8.250 nan 0.000 0.556 461 S N 0.091 115.394 115.700 -0.661 0.000 2.611 461 S HA 0.452 4.895 4.470 -0.046 0.000 0.268 461 S C -3.193 170.948 174.600 -0.764 0.000 1.156 461 S CA -1.421 56.345 58.200 -0.724 0.000 0.817 461 S CB 1.785 64.843 63.200 -0.236 0.000 1.122 461 S HN -0.249 nan 8.310 nan 0.000 0.466 462 P HA 0.486 nan 4.420 nan 0.000 0.274 462 P C -2.641 174.560 177.300 -0.166 0.000 1.246 462 P CA -1.132 61.838 63.100 -0.217 0.000 0.795 462 P CB -0.750 30.976 31.700 0.044 0.000 1.006 463 P HA 0.145 nan 4.420 nan 0.000 0.270 463 P C -2.367 174.994 177.300 0.102 0.000 1.227 463 P CA -0.948 62.073 63.100 -0.132 0.000 0.788 463 P CB -1.268 30.218 31.700 -0.356 0.000 0.926 464 P HA 0.059 nan 4.420 nan 0.000 0.261 464 P C 0.901 178.210 177.300 0.015 0.000 1.183 464 P CA 1.421 64.542 63.100 0.034 0.000 0.761 464 P CB -0.124 31.578 31.700 0.002 0.000 0.785 465 G N 1.373 110.128 108.800 -0.075 0.000 2.175 465 G HA2 -0.223 3.710 3.960 -0.046 0.000 0.244 465 G HA3 -0.223 3.710 3.960 -0.046 0.000 0.244 465 G C -0.189 174.428 174.900 -0.471 0.000 0.982 465 G CA -0.558 44.376 45.100 -0.277 0.000 0.641 465 G HN 0.402 nan 8.290 nan 0.000 0.527 466 F N 0.520 120.447 119.950 -0.038 0.000 2.538 466 F HA 0.601 5.099 4.527 -0.048 0.000 0.325 466 F C 0.795 176.596 175.800 0.002 0.000 1.066 466 F CA -0.907 57.085 58.000 -0.014 0.000 0.946 466 F CB 1.588 40.580 39.000 -0.013 0.000 1.199 466 F HN -0.113 nan 8.300 nan 0.000 0.473 467 D N -0.114 120.410 120.400 0.207 0.000 2.417 467 D HA 0.079 4.691 4.640 -0.046 0.000 0.207 467 D C -0.042 176.356 176.300 0.163 0.000 1.075 467 D CA 0.575 54.654 54.000 0.132 0.000 0.851 467 D CB 0.695 41.534 40.800 0.065 0.000 0.976 467 D HN 0.421 nan 8.370 nan 0.000 0.505 468 S N -0.532 115.294 115.700 0.211 0.000 2.596 468 S HA 0.592 5.034 4.470 -0.046 0.000 0.270 468 S C -0.915 173.817 174.600 0.220 0.000 1.155 468 S CA -0.806 57.523 58.200 0.214 0.000 0.827 468 S CB 2.598 65.890 63.200 0.154 0.000 1.130 468 S HN -0.169 nan 8.310 nan 0.000 0.467 469 V N 1.843 121.897 119.914 0.233 0.000 2.444 469 V HA 0.513 4.605 4.120 -0.046 0.000 0.294 469 V C -0.819 175.259 176.094 -0.027 0.000 1.022 469 V CA -0.590 61.797 62.300 0.145 0.000 0.850 469 V CB 1.263 33.226 31.823 0.234 0.000 0.992 469 V HN 0.863 nan 8.190 nan 0.000 0.426 470 I N 4.204 124.697 120.570 -0.129 0.000 2.354 470 I HA 0.533 4.675 4.170 -0.046 0.000 0.286 470 I C 0.611 176.437 176.117 -0.485 0.000 1.007 470 I CA -0.606 60.459 61.300 -0.391 0.000 1.167 470 I CB 1.692 39.375 38.000 -0.528 0.000 1.320 470 I HN 0.660 nan 8.210 nan 0.000 0.458 471 A N 7.478 129.940 122.820 -0.596 0.000 2.410 471 A HA 0.358 4.650 4.320 -0.046 0.000 0.292 471 A C 0.204 177.278 177.584 -0.849 0.000 1.232 471 A CA -0.394 51.114 52.037 -0.881 0.000 0.893 471 A CB -0.136 17.913 19.000 -1.584 0.000 1.131 471 A HN 0.572 nan 8.150 nan 0.000 0.530 472 R N 2.085 122.142 120.500 -0.739 0.000 2.340 472 R HA 0.363 4.675 4.340 -0.046 0.000 0.300 472 R C 0.761 176.822 176.300 -0.399 0.000 1.069 472 R CA 0.242 55.858 56.100 -0.808 0.000 0.984 472 R CB 1.219 30.502 30.300 -1.695 0.000 1.003 472 R HN 0.752 nan 8.270 nan 0.000 0.459 473 G N 0.351 109.010 108.800 -0.236 0.000 2.528 473 G HA2 0.131 4.063 3.960 -0.046 0.000 0.289 473 G HA3 0.131 4.063 3.960 -0.046 0.000 0.289 473 G C 0.610 175.590 174.900 0.132 0.000 1.192 473 G CA -0.496 44.587 45.100 -0.030 0.000 0.921 473 G HN 0.759 nan 8.290 nan 0.000 0.512 474 H N -1.066 118.079 119.070 0.125 0.000 2.457 474 H HA -0.039 4.489 4.556 -0.046 0.000 0.297 474 H C 1.396 176.788 175.328 0.107 0.000 1.092 474 H CA 1.120 57.244 56.048 0.126 0.000 1.309 474 H CB 0.164 29.986 29.762 0.100 0.000 1.382 474 H HN 0.516 nan 8.280 nan 0.000 0.535 475 T N -1.657 113.012 114.554 0.191 0.000 2.916 475 T HA 0.549 4.871 4.350 -0.046 0.000 0.292 475 T C -0.815 173.948 174.700 0.105 0.000 1.064 475 T CA -1.115 61.067 62.100 0.137 0.000 1.011 475 T CB 3.380 72.320 68.868 0.120 0.000 1.152 475 T HN 0.081 nan 8.240 nan 0.000 0.510 476 E N 0.796 121.058 120.200 0.104 0.000 2.343 476 E HA 0.530 4.853 4.350 -0.046 0.000 0.278 476 E C -3.099 173.568 176.600 0.112 0.000 0.910 476 E CA -2.211 54.254 56.400 0.108 0.000 0.757 476 E CB 2.058 31.811 29.700 0.089 0.000 1.218 476 E HN 0.392 nan 8.360 nan 0.000 0.435 477 P HA -0.036 nan 4.420 nan 0.000 0.260 477 P C -0.669 176.683 177.300 0.086 0.000 1.172 477 P CA 0.177 63.348 63.100 0.119 0.000 0.760 477 P CB 0.330 32.122 31.700 0.153 0.000 0.773 478 D N 6.090 126.532 120.400 0.071 0.000 2.659 478 D HA -0.091 4.521 4.640 -0.046 0.000 0.264 478 D C -1.263 175.063 176.300 0.044 0.000 1.329 478 D CA -1.049 52.985 54.000 0.056 0.000 0.963 478 D CB 0.168 40.996 40.800 0.047 0.000 1.136 478 D HN 0.206 nan 8.370 nan 0.000 0.554 479 P HA -0.151 nan 4.420 nan 0.000 0.219 479 P C 1.271 178.586 177.300 0.024 0.000 1.146 479 P CA 1.453 64.575 63.100 0.037 0.000 0.808 479 P CB -0.046 31.685 31.700 0.052 0.000 0.779 480 T N -4.073 110.497 114.554 0.027 0.000 3.051 480 T HA -0.100 4.222 4.350 -0.046 0.000 0.269 480 T C 1.468 176.174 174.700 0.012 0.000 1.127 480 T CA 0.883 62.995 62.100 0.020 0.000 1.107 480 T CB -0.589 68.293 68.868 0.023 0.000 0.898 480 T HN 0.083 nan 8.240 nan 0.000 0.517 481 Q N 0.751 120.556 119.800 0.010 0.000 2.282 481 Q HA 0.200 4.512 4.340 -0.046 0.000 0.206 481 Q C -0.384 175.604 176.000 -0.020 0.000 0.878 481 Q CA -0.051 55.753 55.803 0.001 0.000 0.944 481 Q CB 0.172 28.916 28.738 0.011 0.000 1.100 481 Q HN 0.567 nan 8.270 nan 0.000 0.509 482 D N 1.632 122.017 120.400 -0.026 0.000 2.488 482 D HA 0.017 4.630 4.640 -0.046 0.000 0.238 482 D C 0.172 176.439 176.300 -0.056 0.000 1.138 482 D CA 0.824 54.789 54.000 -0.057 0.000 0.873 482 D CB 1.006 41.780 40.800 -0.043 0.000 1.183 482 D HN -0.099 nan 8.370 nan 0.000 0.458 483 T N 1.271 115.774 114.554 -0.084 0.000 2.841 483 T HA 0.483 4.806 4.350 -0.046 0.000 0.276 483 T C -0.885 173.772 174.700 -0.072 0.000 1.003 483 T CA -0.654 61.407 62.100 -0.065 0.000 0.995 483 T CB 1.004 69.837 68.868 -0.058 0.000 1.260 483 T HN 0.266 nan 8.240 nan 0.000 0.581 484 E N 0.712 120.882 120.200 -0.049 0.000 2.317 484 E HA 0.554 4.877 4.350 -0.046 0.000 0.270 484 E C -1.160 175.424 176.600 -0.026 0.000 0.885 484 E CA -0.693 55.683 56.400 -0.040 0.000 0.760 484 E CB 2.380 32.067 29.700 -0.022 0.000 1.227 484 E HN 0.402 nan 8.360 nan 0.000 0.434 485 L N 1.192 122.407 121.223 -0.015 0.000 2.333 485 L HA 0.407 4.719 4.340 -0.046 0.000 0.269 485 L C -0.054 176.831 176.870 0.024 0.000 1.010 485 L CA -0.727 54.121 54.840 0.013 0.000 0.818 485 L CB 1.894 43.975 42.059 0.036 0.000 1.306 485 L HN 0.505 nan 8.230 nan 0.000 0.430 486 E N 2.977 123.197 120.200 0.034 0.000 2.081 486 E HA 0.430 4.753 4.350 -0.046 0.000 0.281 486 E C -1.554 175.076 176.600 0.049 0.000 0.986 486 E CA -0.458 55.964 56.400 0.036 0.000 0.796 486 E CB 0.877 30.595 29.700 0.029 0.000 1.085 486 E HN 0.434 nan 8.360 nan 0.000 0.398 487 L N 4.984 126.238 121.223 0.051 0.000 2.342 487 L HA 0.262 4.575 4.340 -0.046 0.000 0.276 487 L C -0.562 176.343 176.870 0.059 0.000 0.997 487 L CA -0.712 54.160 54.840 0.052 0.000 0.838 487 L CB 1.499 43.584 42.059 0.044 0.000 1.224 487 L HN 0.617 nan 8.230 nan 0.000 0.416 488 D N 3.383 123.813 120.400 0.050 0.000 2.708 488 D HA -0.198 4.414 4.640 -0.046 0.000 0.236 488 D C 1.196 177.524 176.300 0.047 0.000 1.146 488 D CA 1.590 55.622 54.000 0.053 0.000 0.662 488 D CB -0.756 40.090 40.800 0.076 0.000 1.059 488 D HN 1.089 nan 8.370 nan 0.000 0.428 489 G N -1.173 107.649 108.800 0.037 0.000 2.184 489 G HA2 -0.337 3.595 3.960 -0.046 0.000 0.264 489 G HA3 -0.337 3.595 3.960 -0.046 0.000 0.264 489 G C 0.144 175.059 174.900 0.024 0.000 0.975 489 G CA 0.471 45.588 45.100 0.027 0.000 0.642 489 G HN 0.438 nan 8.290 nan 0.000 0.536 490 Q N 0.214 120.034 119.800 0.034 0.000 2.274 490 Q HA 0.431 4.743 4.340 -0.046 0.000 0.260 490 Q C -0.117 175.900 176.000 0.028 0.000 0.974 490 Q CA -0.629 55.191 55.803 0.029 0.000 0.876 490 Q CB 1.391 30.153 28.738 0.041 0.000 1.297 490 Q HN 0.352 nan 8.270 nan 0.000 0.446 491 Q N 1.417 121.227 119.800 0.016 0.000 2.297 491 Q HA 0.283 4.595 4.340 -0.046 0.000 0.267 491 Q C -0.622 175.383 176.000 0.009 0.000 1.006 491 Q CA -0.029 55.780 55.803 0.010 0.000 0.896 491 Q CB 0.951 29.691 28.738 0.003 0.000 1.186 491 Q HN 0.289 nan 8.270 nan 0.000 0.392 492 V N 3.375 123.291 119.914 0.003 0.000 2.443 492 V HA 0.220 4.313 4.120 -0.046 0.000 0.293 492 V C 0.012 176.081 176.094 -0.042 0.000 1.021 492 V CA -0.890 61.404 62.300 -0.010 0.000 0.848 492 V CB 2.023 33.849 31.823 0.006 0.000 0.998 492 V HN 0.501 nan 8.190 nan 0.000 0.424 493 V N 5.864 125.743 119.914 -0.059 0.000 2.529 493 V HA 0.171 4.263 4.120 -0.046 0.000 0.292 493 V C 0.149 176.142 176.094 -0.168 0.000 1.028 493 V CA 0.062 62.307 62.300 -0.092 0.000 1.074 493 V CB 1.209 32.989 31.823 -0.072 0.000 0.958 493 V HN 0.605 nan 8.190 nan 0.000 0.481 494 V N 7.596 127.378 119.914 -0.220 0.000 2.407 494 V HA 0.337 4.429 4.120 -0.046 0.000 0.291 494 V C -2.361 173.445 176.094 -0.480 0.000 1.018 494 V CA -2.062 59.986 62.300 -0.421 0.000 0.842 494 V CB 1.728 33.347 31.823 -0.339 0.000 0.996 494 V HN 0.718 nan 8.190 nan 0.000 0.426 495 P HA 0.129 nan 4.420 nan 0.000 0.266 495 P C 0.053 177.138 177.300 -0.359 0.000 1.195 495 P CA 0.197 63.050 63.100 -0.413 0.000 0.768 495 P CB 0.516 32.059 31.700 -0.260 0.000 0.838 496 Q N 0.741 120.473 119.800 -0.113 0.000 2.113 496 Q HA 0.235 4.547 4.340 -0.046 0.000 0.225 496 Q C 0.748 176.774 176.000 0.043 0.000 0.786 496 Q CA 0.094 55.885 55.803 -0.019 0.000 0.989 496 Q CB 1.256 29.975 28.738 -0.032 0.000 1.174 496 Q HN 0.545 nan 8.270 nan 0.000 0.470 497 G N 0.445 109.275 108.800 0.051 0.000 2.441 497 G HA2 0.461 4.393 3.960 -0.046 0.000 0.334 497 G HA3 0.461 4.393 3.960 -0.046 0.000 0.334 497 G C -0.376 174.575 174.900 0.085 0.000 1.161 497 G CA -0.330 44.806 45.100 0.059 0.000 0.935 497 G HN -0.051 nan 8.290 nan 0.000 0.488 498 Q N 0.341 120.182 119.800 0.069 0.000 2.394 498 Q HA 0.158 4.470 4.340 -0.046 0.000 0.248 498 Q C -2.167 173.878 176.000 0.076 0.000 0.992 498 Q CA -1.198 54.647 55.803 0.070 0.000 0.888 498 Q CB 0.904 29.673 28.738 0.052 0.000 1.257 498 Q HN 0.245 nan 8.270 nan 0.000 0.462 499 P HA -0.051 nan 4.420 nan 0.000 0.268 499 P C -1.062 176.284 177.300 0.076 0.000 1.204 499 P CA 0.109 63.261 63.100 0.086 0.000 0.768 499 P CB 0.510 32.261 31.700 0.084 0.000 0.842 500 V N 1.285 121.247 119.914 0.080 0.000 2.864 500 V HA 0.729 4.821 4.120 -0.046 0.000 0.314 500 V C -2.742 173.404 176.094 0.087 0.000 1.073 500 V CA -3.354 58.990 62.300 0.074 0.000 0.956 500 V CB 1.690 33.551 31.823 0.064 0.000 1.023 500 V HN 0.236 nan 8.190 nan 0.000 0.435 501 P HA 0.316 nan 4.420 nan 0.000 0.271 501 P C -0.716 176.646 177.300 0.103 0.000 1.216 501 P CA -0.133 63.024 63.100 0.095 0.000 0.776 501 P CB 0.387 32.127 31.700 0.067 0.000 0.881 502 C N 6.171 125.557 119.300 0.143 0.000 2.258 502 C HA 0.241 4.673 4.460 -0.046 0.000 0.321 502 C C -0.978 174.091 174.990 0.131 0.000 1.168 502 C CA -1.139 57.979 59.018 0.166 0.000 1.531 502 C CB 0.413 28.318 27.740 0.274 0.000 2.095 502 C HN 0.579 nan 8.230 nan 0.000 0.449 503 P HA -0.192 nan 4.420 nan 0.000 0.217 503 P C 1.470 178.733 177.300 -0.062 0.000 1.148 503 P CA 1.250 64.350 63.100 -0.000 0.000 0.828 503 P CB 0.197 31.891 31.700 -0.010 0.000 0.783 504 E N -1.481 118.638 120.200 -0.135 0.000 2.268 504 E HA -0.130 4.192 4.350 -0.046 0.000 0.195 504 E C 0.368 176.580 176.600 -0.645 0.000 0.995 504 E CA 0.796 56.947 56.400 -0.415 0.000 0.836 504 E CB -0.171 29.186 29.700 -0.572 0.000 0.763 504 E HN 0.244 nan 8.360 nan 0.000 0.491 505 F N -0.299 119.677 119.950 0.044 0.000 2.735 505 F HA 0.157 4.657 4.527 -0.045 0.000 0.304 505 F C 1.779 177.656 175.800 0.128 0.000 1.119 505 F CA -0.034 58.016 58.000 0.083 0.000 1.280 505 F CB 0.606 39.651 39.000 0.076 0.000 0.994 505 F HN -0.037 nan 8.300 nan 0.000 0.520 506 S N -0.684 115.078 115.700 0.104 0.000 2.442 506 S HA -0.169 4.273 4.470 -0.046 0.000 0.236 506 S C 1.818 176.305 174.600 -0.188 0.000 1.007 506 S CA 1.260 59.409 58.200 -0.084 0.000 0.965 506 S CB -0.594 62.550 63.200 -0.092 0.000 0.773 506 S HN 0.348 nan 8.310 nan 0.000 0.504 507 S N 0.364 116.068 115.700 0.007 0.000 2.557 507 S HA 0.319 4.761 4.470 -0.046 0.000 0.223 507 S C 0.507 175.230 174.600 0.205 0.000 0.969 507 S CA -0.228 58.002 58.200 0.051 0.000 0.927 507 S CB -0.218 63.003 63.200 0.034 0.000 0.806 507 S HN 0.387 nan 8.310 nan 0.000 0.489 508 S N 2.175 118.098 115.700 0.372 0.000 2.568 508 S HA 0.182 4.624 4.470 -0.046 0.000 0.282 508 S C 1.533 176.332 174.600 0.332 0.000 1.338 508 S CA 0.368 58.807 58.200 0.397 0.000 1.045 508 S CB 0.617 64.087 63.200 0.450 0.000 0.873 508 S HN 0.637 nan 8.310 nan 0.000 0.516 509 T N 1.941 116.597 114.554 0.170 0.000 3.163 509 T HA 0.167 4.489 4.350 -0.046 0.000 0.260 509 T C 0.126 174.627 174.700 -0.332 0.000 1.156 509 T CA 0.426 62.476 62.100 -0.083 0.000 1.072 509 T CB -0.591 68.151 68.868 -0.209 0.000 0.937 509 T HN 0.409 nan 8.240 nan 0.000 0.528 510 F N 1.331 121.227 119.950 -0.090 0.000 2.426 510 F HA 0.521 5.021 4.527 -0.044 0.000 0.348 510 F C 1.456 176.988 175.800 -0.447 0.000 1.124 510 F CA -1.043 56.854 58.000 -0.173 0.000 1.008 510 F CB 1.863 40.799 39.000 -0.107 0.000 1.139 510 F HN -0.100 nan 8.300 nan 0.000 0.452 511 S N 1.356 116.892 115.700 -0.274 0.000 2.368 511 S HA -0.073 4.369 4.470 -0.046 0.000 0.224 511 S C 0.406 174.937 174.600 -0.114 0.000 1.029 511 S CA 0.948 58.927 58.200 -0.369 0.000 0.988 511 S CB -0.111 63.014 63.200 -0.125 0.000 0.838 511 S HN 0.630 nan 8.310 nan 0.000 0.462 512 Q N 0.303 120.116 119.800 0.022 0.000 2.413 512 Q HA 0.483 4.795 4.340 -0.046 0.000 0.276 512 Q C -1.063 174.984 176.000 0.078 0.000 1.099 512 Q CA -0.468 55.376 55.803 0.069 0.000 0.814 512 Q CB 2.009 30.805 28.738 0.097 0.000 1.379 512 Q HN 0.071 nan 8.270 nan 0.000 0.436 513 S N 1.370 117.090 115.700 0.034 0.000 2.572 513 S HA 0.107 4.550 4.470 -0.046 0.000 0.279 513 S C -0.560 174.052 174.600 0.020 0.000 1.341 513 S CA -0.256 57.888 58.200 -0.094 0.000 1.043 513 S CB 0.326 63.438 63.200 -0.148 0.000 0.887 513 S HN 0.363 nan 8.310 nan 0.000 0.516 514 E N 1.331 121.436 120.200 -0.160 0.000 2.185 514 E HA 0.254 4.577 4.350 -0.046 0.000 0.261 514 E C -1.497 175.048 176.600 -0.092 0.000 0.879 514 E CA -0.315 56.090 56.400 0.009 0.000 0.756 514 E CB 1.202 30.925 29.700 0.039 0.000 1.152 514 E HN 0.567 nan 8.360 nan 0.000 0.416 515 Y N 2.733 123.037 120.300 0.006 0.000 2.341 515 Y HA 0.251 4.781 4.550 -0.034 0.000 0.340 515 Y C -0.076 175.824 175.900 0.001 0.000 0.997 515 Y CA -0.739 57.372 58.100 0.018 0.000 1.149 515 Y CB 0.848 39.369 38.460 0.103 0.000 1.171 515 Y HN 0.249 nan 8.280 nan 0.000 0.494 516 L N 6.106 127.325 121.223 -0.008 0.000 2.362 516 L HA 0.572 4.885 4.340 -0.046 0.000 0.275 516 L C -0.233 176.517 176.870 -0.201 0.000 0.998 516 L CA -0.826 53.857 54.840 -0.262 0.000 0.820 516 L CB 1.584 43.349 42.059 -0.490 0.000 1.270 516 L HN 0.644 nan 8.230 nan 0.000 0.415 517 I N -0.798 119.599 120.570 -0.289 0.000 2.846 517 I HA 0.474 4.616 4.170 -0.046 0.000 0.307 517 I C -0.827 175.010 176.117 -0.467 0.000 1.053 517 I CA -0.701 60.488 61.300 -0.186 0.000 1.050 517 I CB 2.218 40.220 38.000 0.003 0.000 1.239 517 I HN 0.411 nan 8.210 nan 0.000 0.439 518 Y N 1.240 121.545 120.300 0.008 0.000 2.675 518 Y HA 0.272 4.795 4.550 -0.045 0.000 0.248 518 Y C -0.052 175.856 175.900 0.013 0.000 1.161 518 Y CA -0.433 57.667 58.100 0.001 0.000 1.203 518 Y CB 0.647 39.105 38.460 -0.005 0.000 1.262 518 Y HN 0.601 nan 8.280 nan 0.000 0.544 519 Q N -0.956 118.903 119.800 0.097 0.000 2.315 519 Q HA 0.343 4.656 4.340 -0.046 0.000 0.273 519 Q C -0.373 175.663 176.000 0.060 0.000 1.053 519 Q CA -0.637 55.215 55.803 0.081 0.000 0.817 519 Q CB 1.817 30.619 28.738 0.107 0.000 1.326 519 Q HN 0.291 nan 8.270 nan 0.000 0.423 520 E N 0.998 121.232 120.200 0.057 0.000 2.209 520 E HA -0.187 4.136 4.350 -0.046 0.000 0.196 520 E C 1.394 178.049 176.600 0.091 0.000 0.993 520 E CA 1.847 58.275 56.400 0.048 0.000 0.819 520 E CB 0.149 29.863 29.700 0.023 0.000 0.745 520 E HN 0.812 nan 8.360 nan 0.000 0.477 521 S N 0.464 116.256 115.700 0.152 0.000 2.515 521 S HA -0.120 4.323 4.470 -0.046 0.000 0.231 521 S C 1.683 176.477 174.600 0.323 0.000 0.987 521 S CA 0.520 58.884 58.200 0.274 0.000 0.936 521 S CB 0.018 63.432 63.200 0.356 0.000 0.766 521 S HN 0.222 nan 8.310 nan 0.000 0.528 522 Q N 0.601 120.444 119.800 0.071 0.000 2.444 522 Q HA 0.155 4.467 4.340 -0.046 0.000 0.206 522 Q C 0.476 176.583 176.000 0.180 0.000 0.948 522 Q CA 0.290 56.056 55.803 -0.061 0.000 0.946 522 Q CB 0.058 28.663 28.738 -0.222 0.000 1.027 522 Q HN 0.885 nan 8.270 nan 0.000 0.513 523 C N -1.407 117.987 119.300 0.157 0.000 2.802 523 C HA 0.854 5.286 4.460 -0.046 0.000 0.307 523 C C -0.796 174.030 174.990 -0.274 0.000 1.222 523 C CA -1.331 57.667 59.018 -0.033 0.000 1.580 523 C CB 1.969 29.701 27.740 -0.013 0.000 2.119 523 C HN 0.218 nan 8.230 nan 0.000 0.479 524 R N 2.111 122.248 120.500 -0.605 0.000 2.532 524 R HA 0.699 5.011 4.340 -0.046 0.000 0.297 524 R C -1.159 174.897 176.300 -0.406 0.000 0.984 524 R CA -0.553 55.142 56.100 -0.676 0.000 0.884 524 R CB 0.861 30.355 30.300 -1.344 0.000 1.182 524 R HN 0.946 nan 8.270 nan 0.000 0.442 525 L N 5.053 126.113 121.223 -0.272 0.000 2.490 525 L HA 0.189 4.502 4.340 -0.046 0.000 0.274 525 L C 1.079 177.829 176.870 -0.200 0.000 1.201 525 L CA -0.088 54.648 54.840 -0.173 0.000 0.869 525 L CB 0.538 42.512 42.059 -0.142 0.000 1.123 525 L HN 0.681 nan 8.230 nan 0.000 0.484 526 R N 2.075 122.458 120.500 -0.194 0.000 2.320 526 R HA 0.235 4.547 4.340 -0.046 0.000 0.193 526 R C -0.624 175.288 176.300 -0.647 0.000 0.885 526 R CA 0.469 56.287 56.100 -0.469 0.000 1.085 526 R CB 0.458 30.417 30.300 -0.569 0.000 1.253 526 R HN 0.437 nan 8.270 nan 0.000 0.636 527 Y N -0.289 120.087 120.300 0.126 0.000 2.524 527 Y HA 0.530 5.057 4.550 -0.038 0.000 0.347 527 Y C -0.767 175.277 175.900 0.240 0.000 1.005 527 Y CA -1.251 56.945 58.100 0.160 0.000 1.025 527 Y CB 1.844 40.346 38.460 0.071 0.000 1.275 527 Y HN -0.197 nan 8.280 nan 0.000 0.460 528 L N 3.238 124.714 121.223 0.422 0.000 2.356 528 L HA 0.756 5.068 4.340 -0.046 0.000 0.277 528 L C -1.978 175.151 176.870 0.433 0.000 0.996 528 L CA -0.679 54.323 54.840 0.270 0.000 0.822 528 L CB 1.276 43.438 42.059 0.172 0.000 1.256 528 L HN 0.541 nan 8.230 nan 0.000 0.413 529 L N 4.064 125.477 121.223 0.317 0.000 2.346 529 L HA 0.551 4.864 4.340 -0.046 0.000 0.276 529 L C -0.205 176.867 176.870 0.337 0.000 1.006 529 L CA -0.224 54.792 54.840 0.293 0.000 0.817 529 L CB 1.822 44.000 42.059 0.198 0.000 1.272 529 L HN 0.618 nan 8.230 nan 0.000 0.421 530 E N 2.595 122.998 120.200 0.338 0.000 2.174 530 E HA 0.600 4.922 4.350 -0.046 0.000 0.282 530 E C -1.199 175.374 176.600 -0.046 0.000 0.992 530 E CA -0.646 55.834 56.400 0.134 0.000 0.803 530 E CB 1.304 31.235 29.700 0.384 0.000 1.090 530 E HN 0.459 nan 8.360 nan 0.000 0.396 531 V N 2.123 121.948 119.914 -0.149 0.000 2.914 531 V HA 0.606 4.699 4.120 -0.046 0.000 0.314 531 V C -0.367 175.676 176.094 -0.084 0.000 1.084 531 V CA -0.771 61.442 62.300 -0.144 0.000 0.963 531 V CB 1.589 33.317 31.823 -0.158 0.000 1.025 531 V HN 0.852 nan 8.190 nan 0.000 0.432 532 H N 0.000 119.009 119.070 -0.102 0.000 2.539 532 H HA 0.000 4.530 4.556 -0.044 0.000 0.296 532 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 532 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 532 H HN 0.000 nan 8.280 nan 0.000 0.496