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 2cn5_1_A DATA FIRST_RESID 208 DATA SEQUENCE HMSVYPKALR DEYIMSKTLG SGACGEVKLA FERKTCKKVA IKIISKRXXX DATA SEQUENCE XXXXXXXXXX XNVETEIEIL KKLNHPCIIK IKNFFDAEDY YIVLELMEGG DATA SEQUENCE ELFDKVVGNK RLKEATCKLY FYQMLLAVQY LHENGIIHRD LKPENVLLSS DATA SEQUENCE QEEDCLIKIT DFGHSKILGE TSLMRTLCGT PTYLAPEVLV SVGTAGYNRA DATA SEQUENCE VDCWSLGVIL FICLSGYPPF SEHRTQVSLK DQITSGKYNF IPEVWAEVSE DATA SEQUENCE KALDLVKKLL VVDPKARFTT EEALRHPWLQ DEDMKRKFQD LLSEENE 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 208 H HA 0.000 nan 4.556 nan 0.000 0.296 208 H C 0.000 175.305 175.328 -0.039 0.000 0.993 208 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 208 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 209 M N 1.042 120.723 119.600 0.135 0.000 2.412 209 M HA 0.216 4.696 4.480 0.000 0.000 0.315 209 M C -0.518 175.765 176.300 -0.027 0.000 1.092 209 M CA 0.103 55.424 55.300 0.034 0.000 0.974 209 M CB 0.723 33.338 32.600 0.024 0.000 1.437 209 M HN 0.467 nan 8.290 nan 0.000 0.524 210 S N -0.260 115.392 115.700 -0.079 0.000 2.625 210 S HA 0.787 5.257 4.470 0.000 0.000 0.271 210 S C -0.659 173.811 174.600 -0.216 0.000 1.161 210 S CA -0.879 57.225 58.200 -0.160 0.000 0.820 210 S CB 2.199 65.263 63.200 -0.226 0.000 1.137 210 S HN 0.098 nan 8.310 nan 0.000 0.470 211 V N -1.438 118.354 119.914 -0.204 0.000 3.001 211 V HA 0.719 4.839 4.120 0.000 0.000 0.314 211 V C -1.046 174.890 176.094 -0.263 0.000 1.099 211 V CA -1.301 60.865 62.300 -0.223 0.000 0.989 211 V CB 0.638 32.410 31.823 -0.085 0.000 1.040 211 V HN 0.956 nan 8.190 nan 0.000 0.434 212 Y N 2.500 122.741 120.300 -0.097 0.000 2.480 212 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 212 Y C -1.601 174.185 175.900 -0.189 0.000 1.220 212 Y CA -1.151 56.851 58.100 -0.164 0.000 1.430 212 Y CB 0.271 38.603 38.460 -0.213 0.000 1.311 212 Y HN 0.522 nan 8.280 nan 0.000 0.575 213 P HA -0.032 nan 4.420 nan 0.000 0.268 213 P C 0.211 177.428 177.300 -0.137 0.000 1.205 213 P CA -0.172 62.856 63.100 -0.119 0.000 0.771 213 P CB 1.048 32.652 31.700 -0.160 0.000 0.858 214 K N 2.398 122.753 120.400 -0.076 0.000 2.044 214 K HA -0.227 4.093 4.320 0.000 0.000 0.210 214 K C 1.927 178.481 176.600 -0.077 0.000 1.049 214 K CA 1.957 58.208 56.287 -0.060 0.000 0.927 214 K CB -0.595 31.889 32.500 -0.027 0.000 0.713 214 K HN 0.518 nan 8.250 nan 0.000 0.443 215 A N 1.481 124.265 122.820 -0.059 0.000 1.940 215 A HA -0.185 4.135 4.320 0.000 0.000 0.219 215 A C 2.097 179.556 177.584 -0.210 0.000 1.176 215 A CA 1.246 53.285 52.037 0.003 0.000 0.631 215 A CB -0.525 18.588 19.000 0.188 0.000 0.814 215 A HN 0.383 nan 8.150 nan 0.000 0.446 216 L N -0.996 119.863 121.223 -0.607 0.000 1.988 216 L HA -0.155 4.186 4.340 0.000 0.000 0.207 216 L C 2.822 179.479 176.870 -0.356 0.000 1.071 216 L CA 1.699 55.989 54.840 -0.917 0.000 0.744 216 L CB -0.501 40.938 42.059 -1.035 0.000 0.893 216 L HN 0.406 nan 8.230 nan 0.000 0.433 217 R N -0.133 120.214 120.500 -0.255 0.000 2.139 217 R HA -0.263 4.077 4.340 0.000 0.000 0.243 217 R C 1.802 178.050 176.300 -0.088 0.000 1.145 217 R CA 1.942 57.964 56.100 -0.131 0.000 0.976 217 R CB -0.437 29.821 30.300 -0.070 0.000 0.866 217 R HN 0.441 nan 8.270 nan 0.000 0.449 218 D N 0.181 120.532 120.400 -0.081 0.000 2.158 218 D HA -0.176 4.464 4.640 0.000 0.000 0.197 218 D C 1.344 177.594 176.300 -0.084 0.000 0.995 218 D CA 1.311 55.278 54.000 -0.054 0.000 0.846 218 D CB 0.235 41.025 40.800 -0.017 0.000 0.941 218 D HN 0.310 nan 8.370 nan 0.000 0.456 219 E N -2.317 117.806 120.200 -0.128 0.000 2.465 219 E HA 0.091 4.441 4.350 0.000 0.000 0.209 219 E C -0.504 175.732 176.600 -0.607 0.000 0.951 219 E CA -0.021 56.176 56.400 -0.339 0.000 0.997 219 E CB 0.905 30.385 29.700 -0.367 0.000 1.025 219 E HN 0.286 nan 8.360 nan 0.000 0.500 220 Y N -0.188 120.067 120.300 -0.074 0.000 2.504 220 Y HA 0.422 4.972 4.550 0.000 0.000 0.344 220 Y C -0.425 175.426 175.900 -0.083 0.000 1.023 220 Y CA -0.868 57.191 58.100 -0.069 0.000 1.020 220 Y CB 1.491 39.870 38.460 -0.136 0.000 1.282 220 Y HN -0.180 nan 8.280 nan 0.000 0.454 221 I N 4.705 125.370 120.570 0.157 0.000 2.312 221 I HA 0.279 4.449 4.170 0.000 0.000 0.290 221 I C -0.564 175.633 176.117 0.133 0.000 1.008 221 I CA -0.561 60.811 61.300 0.120 0.000 1.226 221 I CB 0.670 38.757 38.000 0.145 0.000 1.371 221 I HN 0.419 nan 8.210 nan 0.000 0.468 222 M N 4.635 124.217 119.600 -0.029 0.000 2.235 222 M HA 0.306 4.786 4.480 0.000 0.000 0.351 222 M C 0.269 176.612 176.300 0.071 0.000 1.178 222 M CA 0.437 55.674 55.300 -0.104 0.000 1.143 222 M CB 1.106 33.407 32.600 -0.498 0.000 1.530 222 M HN 0.623 nan 8.290 nan 0.000 0.461 223 S N 1.315 117.060 115.700 0.075 0.000 3.516 223 S HA 0.507 4.977 4.470 0.000 0.000 0.288 223 S C -0.761 173.905 174.600 0.110 0.000 1.051 223 S CA -0.754 57.528 58.200 0.137 0.000 1.109 223 S CB 1.100 64.424 63.200 0.207 0.000 1.338 223 S HN 0.697 nan 8.310 nan 0.000 0.743 224 K N 0.828 121.287 120.400 0.097 0.000 2.276 224 K HA 0.210 4.530 4.320 0.000 0.000 0.259 224 K C -0.645 175.995 176.600 0.067 0.000 1.001 224 K CA 0.020 56.358 56.287 0.084 0.000 0.927 224 K CB -0.206 32.338 32.500 0.073 0.000 0.969 224 K HN 0.381 nan 8.250 nan 0.000 0.490 225 T N 3.093 117.690 114.554 0.072 0.000 2.834 225 T HA 0.114 4.464 4.350 0.000 0.000 0.298 225 T C 1.186 175.911 174.700 0.043 0.000 0.966 225 T CA -0.290 61.847 62.100 0.062 0.000 1.141 225 T CB 0.294 69.201 68.868 0.066 0.000 0.905 225 T HN 0.518 nan 8.240 nan 0.000 0.535 226 L N 2.637 123.879 121.223 0.031 0.000 2.253 226 L HA 0.388 4.728 4.340 0.000 0.000 0.205 226 L C 1.421 178.307 176.870 0.027 0.000 1.078 226 L CA 0.203 55.057 54.840 0.023 0.000 0.805 226 L CB -0.038 42.027 42.059 0.010 0.000 0.963 226 L HN 0.785 nan 8.230 nan 0.000 0.459 227 G N -1.192 107.624 108.800 0.027 0.000 2.430 227 G HA2 0.476 4.436 3.960 0.000 0.000 0.300 227 G HA3 0.476 4.436 3.960 0.000 0.000 0.300 227 G C -1.648 173.264 174.900 0.020 0.000 1.330 227 G CA 0.225 45.338 45.100 0.022 0.000 0.813 227 G HN 0.036 nan 8.290 nan 0.000 0.487 228 S N -1.817 113.888 115.700 0.009 0.000 2.588 228 S HA 0.939 5.409 4.470 0.000 0.000 0.269 228 S C -0.098 174.497 174.600 -0.007 0.000 1.157 228 S CA 0.266 58.470 58.200 0.008 0.000 0.824 228 S CB 1.603 64.811 63.200 0.014 0.000 1.126 228 S HN 2.326 nan 8.310 nan 0.000 0.464 229 G N -0.334 108.465 108.800 -0.001 0.000 2.911 229 G HA2 0.708 4.668 3.960 0.000 0.000 0.299 229 G HA3 0.708 4.668 3.960 0.000 0.000 0.299 229 G C 0.624 175.527 174.900 0.006 0.000 1.283 229 G CA -0.174 44.922 45.100 -0.008 0.000 0.805 229 G HN 1.385 nan 8.290 nan 0.000 0.548 230 A N -1.233 121.596 122.820 0.014 0.000 2.067 230 A HA 0.096 4.416 4.320 0.000 0.000 0.219 230 A C 2.262 179.866 177.584 0.032 0.000 1.158 230 A CA 2.458 54.510 52.037 0.026 0.000 0.661 230 A CB -0.873 18.149 19.000 0.038 0.000 0.801 230 A HN 1.130 nan 8.150 nan 0.000 0.452 231 C N -1.912 117.408 119.300 0.034 0.000 2.469 231 C HA 0.565 5.025 4.460 0.000 0.000 0.309 231 C C 1.373 176.374 174.990 0.017 0.000 1.385 231 C CA 0.786 59.818 59.018 0.024 0.000 1.890 231 C CB -0.418 27.333 27.740 0.018 0.000 2.245 231 C HN 0.588 nan 8.230 nan 0.000 0.530 232 G N 0.364 109.174 108.800 0.017 0.000 2.612 232 G HA2 0.534 4.494 3.960 0.000 0.000 0.298 232 G HA3 0.534 4.494 3.960 0.000 0.000 0.298 232 G C -1.904 173.004 174.900 0.013 0.000 1.336 232 G CA -0.157 44.950 45.100 0.012 0.000 0.953 232 G HN 0.500 nan 8.290 nan 0.000 0.482 233 E N 0.389 120.595 120.200 0.011 0.000 2.191 233 E HA 0.547 4.897 4.350 0.000 0.000 0.278 233 E C -0.899 175.719 176.600 0.031 0.000 0.972 233 E CA -0.588 55.826 56.400 0.024 0.000 0.804 233 E CB 1.811 31.531 29.700 0.033 0.000 1.110 233 E HN 0.192 nan 8.360 nan 0.000 0.394 234 V N 5.252 125.186 119.914 0.035 0.000 2.417 234 V HA 0.380 4.500 4.120 0.000 0.000 0.291 234 V C -0.139 175.975 176.094 0.034 0.000 1.024 234 V CA -0.803 61.517 62.300 0.032 0.000 0.861 234 V CB 1.471 33.309 31.823 0.025 0.000 0.985 234 V HN 0.603 nan 8.190 nan 0.000 0.436 235 K N 3.318 123.736 120.400 0.029 0.000 2.259 235 K HA 0.547 4.867 4.320 0.000 0.000 0.252 235 K C -0.771 175.809 176.600 -0.034 0.000 0.936 235 K CA -1.031 55.270 56.287 0.023 0.000 0.810 235 K CB 2.839 35.375 32.500 0.060 0.000 1.143 235 K HN 0.506 nan 8.250 nan 0.000 0.427 236 L N 2.024 123.219 121.223 -0.048 0.000 2.456 236 L HA 0.267 4.608 4.340 0.000 0.000 0.272 236 L C -0.486 176.280 176.870 -0.173 0.000 1.189 236 L CA 0.791 55.551 54.840 -0.133 0.000 0.846 236 L CB 0.517 42.499 42.059 -0.129 0.000 1.111 236 L HN 0.825 nan 8.230 nan 0.000 0.475 237 A N 3.795 126.444 122.820 -0.284 0.000 2.593 237 A HA 0.791 5.111 4.320 0.000 0.000 0.290 237 A C -1.636 175.695 177.584 -0.422 0.000 1.126 237 A CA -0.555 51.347 52.037 -0.226 0.000 0.695 237 A CB 0.860 19.785 19.000 -0.124 0.000 1.290 237 A HN 0.508 nan 8.150 nan 0.000 0.414 238 F N 0.464 120.471 119.950 0.095 0.000 2.507 238 F HA 0.483 5.010 4.527 0.000 0.000 0.325 238 F C 0.415 176.299 175.800 0.139 0.000 1.116 238 F CA -0.280 57.780 58.000 0.099 0.000 0.930 238 F CB 2.115 41.142 39.000 0.044 0.000 1.146 238 F HN 0.684 nan 8.300 nan 0.000 0.447 239 E N 3.581 123.947 120.200 0.277 0.000 2.194 239 E HA 0.215 4.565 4.350 0.000 0.000 0.284 239 E C 0.722 177.320 176.600 -0.004 0.000 1.035 239 E CA -0.276 56.158 56.400 0.056 0.000 0.836 239 E CB 0.765 30.514 29.700 0.082 0.000 1.070 239 E HN 0.665 nan 8.360 nan 0.000 0.401 240 R N 3.467 123.898 120.500 -0.115 0.000 2.096 240 R HA -0.145 4.196 4.340 0.000 0.000 0.235 240 R C 2.191 178.459 176.300 -0.054 0.000 1.127 240 R CA 1.473 57.535 56.100 -0.064 0.000 0.968 240 R CB -0.105 30.137 30.300 -0.095 0.000 0.861 240 R HN 0.479 nan 8.270 nan 0.000 0.440 241 K N 0.679 121.029 120.400 -0.083 0.000 2.057 241 K HA -0.131 4.189 4.320 0.000 0.000 0.207 241 K C 1.698 178.286 176.600 -0.020 0.000 1.049 241 K CA 1.963 58.218 56.287 -0.053 0.000 0.931 241 K CB 0.053 32.514 32.500 -0.065 0.000 0.714 241 K HN 0.290 nan 8.250 nan 0.000 0.440 242 T N -3.142 111.410 114.554 -0.003 0.000 3.014 242 T HA 0.067 4.417 4.350 0.000 0.000 0.250 242 T C 1.106 175.832 174.700 0.043 0.000 1.060 242 T CA 0.360 62.473 62.100 0.021 0.000 1.040 242 T CB -0.467 68.423 68.868 0.035 0.000 0.971 242 T HN 0.372 nan 8.240 nan 0.000 0.497 243 C N 1.817 121.152 119.300 0.059 0.000 4.397 243 C HA -0.103 4.357 4.460 0.000 0.000 0.291 243 C C 0.353 175.450 174.990 0.179 0.000 1.408 243 C CA 0.275 59.350 59.018 0.095 0.000 1.971 243 C CB -2.291 25.472 27.740 0.039 0.000 1.258 243 C HN 0.585 nan 8.230 nan 0.000 0.795 244 K N 0.259 120.764 120.400 0.174 0.000 2.208 244 K HA 0.486 4.806 4.320 0.000 0.000 0.247 244 K C -0.003 176.682 176.600 0.142 0.000 0.953 244 K CA -0.566 55.817 56.287 0.161 0.000 0.837 244 K CB 1.325 33.880 32.500 0.091 0.000 1.131 244 K HN 0.355 nan 8.250 nan 0.000 0.431 245 K N 1.372 121.797 120.400 0.042 0.000 2.298 245 K HA 0.227 4.547 4.320 0.000 0.000 0.280 245 K C 0.178 176.722 176.600 -0.092 0.000 1.032 245 K CA -0.400 55.784 56.287 -0.172 0.000 0.958 245 K CB 0.861 33.242 32.500 -0.198 0.000 0.978 245 K HN 0.404 nan 8.250 nan 0.000 0.472 246 V N -1.676 118.159 119.914 -0.133 0.000 3.141 246 V HA 0.861 4.981 4.120 0.000 0.000 0.312 246 V C -0.994 175.032 176.094 -0.114 0.000 1.157 246 V CA -1.238 61.022 62.300 -0.067 0.000 1.041 246 V CB 1.798 33.623 31.823 0.005 0.000 1.071 246 V HN 0.774 nan 8.190 nan 0.000 0.441 247 A N 1.833 124.609 122.820 -0.074 0.000 2.330 247 A HA 0.914 5.234 4.320 0.000 0.000 0.327 247 A C -0.636 176.910 177.584 -0.064 0.000 1.155 247 A CA -0.724 51.274 52.037 -0.065 0.000 0.803 247 A CB 0.778 19.762 19.000 -0.027 0.000 1.208 247 A HN 0.911 nan 8.150 nan 0.000 0.477 248 I N 2.121 122.655 120.570 -0.060 0.000 2.411 248 I HA 0.289 4.459 4.170 0.000 0.000 0.284 248 I C 0.059 176.196 176.117 0.034 0.000 1.012 248 I CA -0.477 60.806 61.300 -0.028 0.000 1.119 248 I CB 1.754 39.701 38.000 -0.088 0.000 1.261 248 I HN 0.669 nan 8.210 nan 0.000 0.448 249 K N 7.400 127.831 120.400 0.053 0.000 2.312 249 K HA 0.503 4.823 4.320 0.000 0.000 0.287 249 K C -0.788 175.820 176.600 0.014 0.000 1.062 249 K CA -0.337 55.977 56.287 0.045 0.000 0.934 249 K CB 0.761 33.294 32.500 0.054 0.000 1.027 249 K HN 0.560 nan 8.250 nan 0.000 0.478 250 I N 6.744 127.288 120.570 -0.043 0.000 2.321 250 I HA 0.295 4.465 4.170 0.000 0.000 0.291 250 I C -0.181 175.864 176.117 -0.120 0.000 0.998 250 I CA -0.694 60.481 61.300 -0.208 0.000 1.227 250 I CB 1.144 39.022 38.000 -0.204 0.000 1.368 250 I HN 0.414 nan 8.210 nan 0.000 0.466 251 I N 4.937 125.445 120.570 -0.104 0.000 2.389 251 I HA 0.236 4.406 4.170 0.000 0.000 0.288 251 I C 0.384 176.507 176.117 0.011 0.000 0.999 251 I CA -0.461 60.849 61.300 0.017 0.000 1.129 251 I CB 1.836 39.911 38.000 0.125 0.000 1.288 251 I HN 0.542 nan 8.210 nan 0.000 0.444 252 S N 5.137 120.831 115.700 -0.010 0.000 2.564 252 S HA 0.194 4.664 4.470 0.000 0.000 0.278 252 S C 0.925 175.532 174.600 0.012 0.000 1.333 252 S CA -0.190 57.991 58.200 -0.032 0.000 1.048 252 S CB 0.862 64.045 63.200 -0.028 0.000 0.900 252 S HN 0.667 nan 8.310 nan 0.000 0.505 253 K N 2.502 122.876 120.400 -0.043 0.000 2.400 253 K HA 0.163 4.483 4.320 0.000 0.000 0.194 253 K C 0.282 176.885 176.600 0.004 0.000 1.033 253 K CA 0.090 56.364 56.287 -0.022 0.000 1.021 253 K CB -0.034 32.386 32.500 -0.133 0.000 0.808 253 K HN 0.635 nan 8.250 nan 0.000 0.505 270 V N 2.861 122.628 119.914 -0.244 0.000 2.548 270 V HA -0.047 4.073 4.120 0.000 0.000 0.249 270 V C 2.383 178.254 176.094 -0.372 0.000 1.055 270 V CA 2.235 64.317 62.300 -0.364 0.000 1.065 270 V CB -0.559 30.847 31.823 -0.695 0.000 0.681 270 V HN 0.489 nan 8.190 nan 0.000 0.462 271 E N 0.486 120.506 120.200 -0.300 0.000 2.065 271 E HA -0.357 3.993 4.350 0.000 0.000 0.201 271 E C 2.296 178.764 176.600 -0.221 0.000 1.016 271 E CA 2.336 58.589 56.400 -0.245 0.000 0.818 271 E CB -0.323 29.305 29.700 -0.121 0.000 0.749 271 E HN 0.592 nan 8.360 nan 0.000 0.453 272 T N -0.624 113.832 114.554 -0.163 0.000 2.821 272 T HA -0.188 4.162 4.350 0.000 0.000 0.267 272 T C 1.857 176.474 174.700 -0.138 0.000 1.046 272 T CA 1.708 63.731 62.100 -0.127 0.000 1.139 272 T CB -0.278 68.540 68.868 -0.085 0.000 0.871 272 T HN 0.371 nan 8.240 nan 0.000 0.454 273 E N -0.173 119.934 120.200 -0.156 0.000 2.072 273 E HA -0.107 4.243 4.350 0.000 0.000 0.191 273 E C 2.153 178.634 176.600 -0.198 0.000 0.985 273 E CA 1.170 57.488 56.400 -0.137 0.000 0.801 273 E CB -0.097 29.534 29.700 -0.114 0.000 0.750 273 E HN 0.464 nan 8.360 nan 0.000 0.452 274 I N 1.768 122.159 120.570 -0.298 0.000 2.226 274 I HA -0.220 3.950 4.170 0.000 0.000 0.245 274 I C 2.291 178.242 176.117 -0.276 0.000 1.100 274 I CA 1.237 62.312 61.300 -0.375 0.000 1.374 274 I CB -1.342 36.229 38.000 -0.716 0.000 1.057 274 I HN 0.178 nan 8.210 nan 0.000 0.413 275 E N 0.769 120.828 120.200 -0.235 0.000 2.077 275 E HA -0.153 4.197 4.350 0.000 0.000 0.193 275 E C 2.401 178.916 176.600 -0.142 0.000 0.989 275 E CA 1.089 57.388 56.400 -0.167 0.000 0.800 275 E CB -0.241 29.379 29.700 -0.133 0.000 0.746 275 E HN 0.501 nan 8.360 nan 0.000 0.452 276 I N 0.567 121.049 120.570 -0.146 0.000 2.252 276 I HA -0.251 3.919 4.170 0.000 0.000 0.245 276 I C 2.449 178.440 176.117 -0.209 0.000 1.102 276 I CA 0.748 61.962 61.300 -0.142 0.000 1.385 276 I CB -0.219 37.716 38.000 -0.108 0.000 1.064 276 I HN 0.051 nan 8.210 nan 0.000 0.414 277 L N 0.335 121.400 121.223 -0.263 0.000 2.046 277 L HA -0.196 4.144 4.340 0.000 0.000 0.208 277 L C 2.594 179.355 176.870 -0.182 0.000 1.077 277 L CA 1.144 55.806 54.840 -0.296 0.000 0.747 277 L CB -0.548 41.351 42.059 -0.266 0.000 0.896 277 L HN 0.149 nan 8.230 nan 0.000 0.432 278 K N 0.980 121.292 120.400 -0.147 0.000 2.147 278 K HA -0.188 4.132 4.320 0.000 0.000 0.205 278 K C 1.867 178.427 176.600 -0.068 0.000 1.049 278 K CA 1.435 57.663 56.287 -0.100 0.000 0.936 278 K CB -0.164 32.275 32.500 -0.101 0.000 0.722 278 K HN 0.491 nan 8.250 nan 0.000 0.446 279 K N -0.333 120.027 120.400 -0.067 0.000 2.404 279 K HA 0.094 4.414 4.320 0.000 0.000 0.194 279 K C 0.134 176.746 176.600 0.020 0.000 1.023 279 K CA -0.098 56.172 56.287 -0.028 0.000 1.094 279 K CB 0.262 32.740 32.500 -0.037 0.000 0.841 279 K HN -0.188 nan 8.250 nan 0.000 0.523 280 L N 2.322 123.553 121.223 0.014 0.000 2.292 280 L HA 0.294 4.634 4.340 0.000 0.000 0.284 280 L C -0.706 176.211 176.870 0.079 0.000 1.065 280 L CA -0.268 54.651 54.840 0.131 0.000 0.806 280 L CB 1.066 43.152 42.059 0.045 0.000 1.175 280 L HN 0.315 nan 8.230 nan 0.000 0.431 281 N N 2.712 121.486 118.700 0.124 0.000 2.640 281 N HA 0.199 4.939 4.740 0.000 0.000 0.262 281 N C -1.581 173.786 175.510 -0.239 0.000 1.174 281 N CA -0.322 52.711 53.050 -0.028 0.000 0.791 281 N CB 0.483 38.987 38.487 0.029 0.000 1.279 281 N HN 0.635 nan 8.380 nan 0.000 0.535 282 H N 3.280 122.091 119.070 -0.433 0.000 2.954 282 H HA 0.272 4.828 4.556 0.000 0.000 0.361 282 H C -2.207 172.973 175.328 -0.247 0.000 1.122 282 H CA -1.310 54.419 56.048 -0.531 0.000 1.217 282 H CB 2.756 31.936 29.762 -0.970 0.000 1.776 282 H HN 0.348 nan 8.280 nan 0.000 0.533 283 P HA -0.045 nan 4.420 nan 0.000 0.222 283 P C 0.673 177.981 177.300 0.014 0.000 1.147 283 P CA 0.723 63.719 63.100 -0.174 0.000 0.790 283 P CB 0.132 31.713 31.700 -0.199 0.000 0.780 284 C N 0.065 119.489 119.300 0.206 0.000 2.589 284 C HA 0.414 4.874 4.460 0.000 0.000 0.307 284 C C 0.956 176.025 174.990 0.133 0.000 1.328 284 C CA -0.412 58.722 59.018 0.194 0.000 1.742 284 C CB -1.595 26.253 27.740 0.180 0.000 2.037 284 C HN 0.114 nan 8.230 nan 0.000 0.592 285 I N 0.714 121.354 120.570 0.118 0.000 2.498 285 I HA 0.313 4.483 4.170 0.000 0.000 0.290 285 I C -0.167 175.993 176.117 0.070 0.000 1.032 285 I CA -0.766 60.599 61.300 0.109 0.000 1.073 285 I CB 1.502 39.550 38.000 0.080 0.000 1.251 285 I HN -0.074 nan 8.210 nan 0.000 0.426 286 I N 6.575 127.211 120.570 0.111 0.000 2.845 286 I HA -0.092 4.078 4.170 0.000 0.000 0.296 286 I C 0.130 176.250 176.117 0.004 0.000 1.216 286 I CA 0.822 62.162 61.300 0.066 0.000 1.438 286 I CB 0.072 38.138 38.000 0.111 0.000 1.342 286 I HN 0.468 nan 8.210 nan 0.000 0.577 287 K N 7.462 127.860 120.400 -0.002 0.000 2.138 287 K HA 0.453 4.773 4.320 0.000 0.000 0.263 287 K C -0.437 176.157 176.600 -0.010 0.000 0.965 287 K CA -0.792 55.482 56.287 -0.021 0.000 0.868 287 K CB 1.632 34.122 32.500 -0.016 0.000 1.083 287 K HN 0.576 nan 8.250 nan 0.000 0.443 288 I N 2.480 123.036 120.570 -0.025 0.000 2.428 288 I HA 0.036 4.206 4.170 0.000 0.000 0.289 288 I C 0.298 176.425 176.117 0.016 0.000 1.019 288 I CA 0.125 61.422 61.300 -0.005 0.000 1.351 288 I CB 0.641 38.620 38.000 -0.036 0.000 1.412 288 I HN 0.649 nan 8.210 nan 0.000 0.513 289 K N 4.311 124.740 120.400 0.048 0.000 2.399 289 K HA 0.277 4.597 4.320 0.000 0.000 0.196 289 K C -0.040 176.618 176.600 0.098 0.000 1.117 289 K CA -0.126 56.205 56.287 0.072 0.000 0.965 289 K CB 0.354 32.913 32.500 0.099 0.000 0.983 289 K HN 0.543 nan 8.250 nan 0.000 0.531 290 N N -0.593 118.174 118.700 0.110 0.000 3.227 290 N HA 0.315 5.055 4.740 0.000 0.000 0.241 290 N C -2.100 173.501 175.510 0.151 0.000 1.480 290 N CA -0.672 52.441 53.050 0.104 0.000 0.886 290 N CB 1.484 40.092 38.487 0.202 0.000 1.406 290 N HN -0.065 nan 8.380 nan 0.000 0.514 291 F N 1.192 121.008 119.950 -0.223 0.000 2.622 291 F HA 0.622 5.149 4.527 0.000 0.000 0.318 291 F C -1.912 173.634 175.800 -0.424 0.000 1.135 291 F CA -0.635 57.278 58.000 -0.146 0.000 1.015 291 F CB 0.830 39.786 39.000 -0.074 0.000 1.275 291 F HN 0.301 nan 8.300 nan 0.000 0.457 292 F N 4.210 123.817 119.950 -0.571 0.000 2.507 292 F HA 0.342 4.869 4.527 0.000 0.000 0.325 292 F C -0.388 174.989 175.800 -0.705 0.000 1.116 292 F CA -0.911 56.807 58.000 -0.471 0.000 0.930 292 F CB 1.496 40.405 39.000 -0.152 0.000 1.146 292 F HN 0.327 nan 8.300 nan 0.000 0.447 293 D N 2.769 122.960 120.400 -0.348 0.000 2.479 293 D HA 0.606 5.246 4.640 0.000 0.000 0.247 293 D C -0.516 175.753 176.300 -0.051 0.000 1.119 293 D CA 0.109 54.018 54.000 -0.152 0.000 0.922 293 D CB 0.762 41.598 40.800 0.061 0.000 1.014 293 D HN 0.623 nan 8.370 nan 0.000 0.510 294 A N 2.900 125.696 122.820 -0.040 0.000 3.509 294 A HA 0.428 4.748 4.320 0.000 0.000 0.188 294 A C 1.194 178.737 177.584 -0.070 0.000 1.116 294 A CA -0.321 51.722 52.037 0.009 0.000 0.859 294 A CB 0.428 19.496 19.000 0.113 0.000 1.471 294 A HN 0.335 nan 8.150 nan 0.000 0.606 295 E N 0.025 120.213 120.200 -0.019 0.000 2.204 295 E HA -0.089 4.261 4.350 0.000 0.000 0.195 295 E C -0.393 176.130 176.600 -0.129 0.000 0.990 295 E CA 1.093 57.454 56.400 -0.066 0.000 0.821 295 E CB 0.072 29.754 29.700 -0.030 0.000 0.750 295 E HN 0.531 nan 8.360 nan 0.000 0.477 296 D N -1.809 118.531 120.400 -0.101 0.000 2.467 296 D HA 0.193 4.833 4.640 0.000 0.000 0.245 296 D C -0.785 175.317 176.300 -0.330 0.000 1.038 296 D CA -0.493 53.350 54.000 -0.263 0.000 1.038 296 D CB 0.911 41.506 40.800 -0.341 0.000 1.278 296 D HN -0.073 nan 8.370 nan 0.000 0.564 297 Y N -0.050 120.137 120.300 -0.187 0.000 2.323 297 Y HA 0.284 4.834 4.550 0.000 0.000 0.331 297 Y C -0.411 175.305 175.900 -0.307 0.000 1.092 297 Y CA -0.552 57.473 58.100 -0.125 0.000 1.150 297 Y CB 0.911 39.414 38.460 0.070 0.000 1.200 297 Y HN 0.153 nan 8.280 nan 0.000 0.472 298 Y N 3.353 123.724 120.300 0.119 0.000 2.328 298 Y HA 0.501 5.051 4.550 0.000 0.000 0.336 298 Y C -0.470 175.560 175.900 0.216 0.000 0.960 298 Y CA -1.067 57.114 58.100 0.135 0.000 1.134 298 Y CB 1.008 39.514 38.460 0.077 0.000 1.166 298 Y HN 0.371 nan 8.280 nan 0.000 0.464 299 I N 4.546 125.302 120.570 0.309 0.000 2.354 299 I HA 0.329 4.499 4.170 0.000 0.000 0.286 299 I C -0.725 175.490 176.117 0.164 0.000 1.007 299 I CA -0.947 60.531 61.300 0.297 0.000 1.167 299 I CB 1.069 39.202 38.000 0.222 0.000 1.320 299 I HN 0.253 nan 8.210 nan 0.000 0.458 300 V N 7.725 127.722 119.914 0.138 0.000 2.461 300 V HA 0.384 4.504 4.120 0.000 0.000 0.275 300 V C 0.199 176.315 176.094 0.038 0.000 1.047 300 V CA -0.203 62.106 62.300 0.015 0.000 0.955 300 V CB 1.032 32.813 31.823 -0.069 0.000 0.988 300 V HN 0.497 nan 8.190 nan 0.000 0.471 301 L N 3.904 125.136 121.223 0.014 0.000 2.333 301 L HA 0.553 4.893 4.340 0.000 0.000 0.263 301 L C 0.368 177.247 176.870 0.015 0.000 1.014 301 L CA -0.879 53.974 54.840 0.023 0.000 0.820 301 L CB 2.120 44.197 42.059 0.030 0.000 1.352 301 L HN 0.763 nan 8.230 nan 0.000 0.421 302 E N 1.486 121.698 120.200 0.019 0.000 2.442 302 E HA 0.128 4.478 4.350 0.000 0.000 0.262 302 E C -0.847 175.756 176.600 0.005 0.000 1.004 302 E CA -0.554 55.854 56.400 0.014 0.000 0.928 302 E CB 1.201 30.909 29.700 0.014 0.000 0.937 302 E HN 0.332 nan 8.360 nan 0.000 0.446 303 L N 3.462 124.681 121.223 -0.007 0.000 2.331 303 L HA 0.224 4.564 4.340 0.000 0.000 0.278 303 L C -0.615 176.252 176.870 -0.005 0.000 1.106 303 L CA -0.134 54.696 54.840 -0.016 0.000 0.824 303 L CB 1.034 43.068 42.059 -0.042 0.000 1.142 303 L HN 0.603 nan 8.230 nan 0.000 0.443 304 M N 4.942 124.542 119.600 -0.001 0.000 2.066 304 M HA 0.283 4.763 4.480 0.000 0.000 0.340 304 M C 0.515 176.818 176.300 0.004 0.000 1.053 304 M CA 0.125 55.427 55.300 0.004 0.000 0.983 304 M CB 1.159 33.764 32.600 0.008 0.000 1.520 304 M HN 0.658 nan 8.290 nan 0.000 0.428 305 E N 1.362 121.566 120.200 0.007 0.000 2.489 305 E HA 0.099 4.449 4.350 0.000 0.000 0.193 305 E C 1.400 178.011 176.600 0.018 0.000 1.057 305 E CA 0.114 56.521 56.400 0.011 0.000 0.866 305 E CB 0.465 30.173 29.700 0.014 0.000 0.916 305 E HN 0.963 nan 8.360 nan 0.000 0.500 306 G N 0.799 109.609 108.800 0.016 0.000 3.233 306 G HA2 0.339 4.299 3.960 0.000 0.000 0.234 306 G HA3 0.339 4.299 3.960 0.000 0.000 0.234 306 G C 0.778 175.693 174.900 0.024 0.000 1.137 306 G CA 0.143 45.257 45.100 0.022 0.000 0.763 306 G HN 0.360 nan 8.290 nan 0.000 0.549 307 G N 0.506 109.319 108.800 0.023 0.000 2.645 307 G HA2 -0.242 3.719 3.960 0.000 0.000 0.246 307 G HA3 -0.242 3.719 3.960 0.000 0.000 0.246 307 G C -0.196 174.723 174.900 0.033 0.000 1.322 307 G CA -0.263 44.857 45.100 0.033 0.000 0.898 307 G HN 0.506 nan 8.290 nan 0.000 0.573 308 E N -0.213 120.024 120.200 0.061 0.000 2.366 308 E HA 0.361 4.711 4.350 0.000 0.000 0.266 308 E C 1.424 178.077 176.600 0.088 0.000 1.051 308 E CA -0.457 55.990 56.400 0.079 0.000 0.884 308 E CB 1.380 31.158 29.700 0.130 0.000 1.006 308 E HN 0.516 nan 8.360 nan 0.000 0.417 309 L N 3.380 124.642 121.223 0.066 0.000 2.129 309 L HA -0.194 4.146 4.340 0.000 0.000 0.212 309 L C 1.728 178.684 176.870 0.144 0.000 1.087 309 L CA 1.637 56.523 54.840 0.077 0.000 0.757 309 L CB -0.571 41.521 42.059 0.055 0.000 0.896 309 L HN 0.713 nan 8.230 nan 0.000 0.434 310 F N 0.563 120.528 119.950 0.025 0.000 2.120 310 F HA -0.278 4.249 4.527 0.000 0.000 0.300 310 F C 2.100 177.918 175.800 0.031 0.000 1.095 310 F CA 2.093 60.111 58.000 0.030 0.000 1.249 310 F CB -0.357 38.659 39.000 0.026 0.000 0.995 310 F HN 0.224 nan 8.300 nan 0.000 0.480 311 D N 0.241 120.751 120.400 0.183 0.000 2.309 311 D HA -0.133 4.507 4.640 0.000 0.000 0.212 311 D C 1.791 178.082 176.300 -0.016 0.000 0.968 311 D CA 0.856 54.900 54.000 0.072 0.000 0.882 311 D CB -0.215 40.660 40.800 0.125 0.000 0.918 311 D HN 0.354 nan 8.370 nan 0.000 0.503 312 K N 0.408 120.810 120.400 0.002 0.000 2.393 312 K HA 0.061 4.381 4.320 0.000 0.000 0.193 312 K C 1.616 178.191 176.600 -0.042 0.000 1.026 312 K CA 0.218 56.512 56.287 0.011 0.000 1.064 312 K CB 0.996 33.552 32.500 0.093 0.000 0.833 312 K HN 0.217 nan 8.250 nan 0.000 0.521 313 V N -2.317 117.524 119.914 -0.123 0.000 3.398 313 V HA 0.177 4.297 4.120 0.000 0.000 0.298 313 V C 0.650 176.592 176.094 -0.253 0.000 1.496 313 V CA -0.601 61.608 62.300 -0.151 0.000 1.044 313 V CB -0.163 31.602 31.823 -0.097 0.000 0.880 313 V HN -0.107 nan 8.190 nan 0.000 0.443 314 V N -1.609 118.075 119.914 -0.383 0.000 3.295 314 V HA 0.907 5.028 4.120 0.000 0.000 0.308 314 V C 1.430 177.404 176.094 -0.200 0.000 1.068 314 V CA 0.222 62.284 62.300 -0.397 0.000 1.062 314 V CB 0.289 31.741 31.823 -0.619 0.000 1.162 314 V HN 1.580 nan 8.190 nan 0.000 0.456 315 G N 1.458 110.172 108.800 -0.143 0.000 2.273 315 G HA2 -0.299 3.661 3.960 0.000 0.000 0.280 315 G HA3 -0.299 3.661 3.960 0.000 0.000 0.280 315 G C 0.334 175.183 174.900 -0.084 0.000 1.047 315 G CA 0.398 45.444 45.100 -0.088 0.000 0.869 315 G HN 1.393 nan 8.290 nan 0.000 0.502 316 N N -1.262 117.385 118.700 -0.089 0.000 2.693 316 N HA -0.228 4.512 4.740 0.000 0.000 0.250 316 N C 0.951 176.418 175.510 -0.072 0.000 1.033 316 N CA 2.138 55.148 53.050 -0.066 0.000 0.747 316 N CB -0.536 37.918 38.487 -0.056 0.000 0.964 316 N HN 1.142 nan 8.380 nan 0.000 0.540 317 K N 0.415 120.761 120.400 -0.089 0.000 2.177 317 K HA 0.614 4.934 4.320 0.000 0.000 0.238 317 K C 0.269 176.814 176.600 -0.091 0.000 1.015 317 K CA -0.795 55.442 56.287 -0.083 0.000 0.922 317 K CB 1.493 33.949 32.500 -0.073 0.000 1.127 317 K HN 0.256 nan 8.250 nan 0.000 0.469 318 R N 0.256 120.704 120.500 -0.086 0.000 2.629 318 R HA 0.346 4.686 4.340 0.000 0.000 0.266 318 R C -1.164 175.088 176.300 -0.081 0.000 1.051 318 R CA -0.994 55.049 56.100 -0.096 0.000 0.895 318 R CB 0.612 30.828 30.300 -0.140 0.000 1.246 318 R HN 0.483 nan 8.270 nan 0.000 0.459 319 L N 2.563 123.741 121.223 -0.074 0.000 2.439 319 L HA 0.260 4.600 4.340 0.000 0.000 0.269 319 L C 0.545 177.361 176.870 -0.091 0.000 1.179 319 L CA -0.542 54.255 54.840 -0.072 0.000 0.828 319 L CB 0.421 42.444 42.059 -0.060 0.000 1.106 319 L HN 0.709 nan 8.230 nan 0.000 0.467 320 K N 1.434 121.782 120.400 -0.087 0.000 2.295 320 K HA 0.043 4.363 4.320 0.000 0.000 0.270 320 K C 0.567 177.131 176.600 -0.059 0.000 1.011 320 K CA -0.459 55.783 56.287 -0.075 0.000 0.953 320 K CB 1.130 33.590 32.500 -0.065 0.000 0.956 320 K HN 0.629 nan 8.250 nan 0.000 0.477 321 E N 1.745 121.933 120.200 -0.020 0.000 2.187 321 E HA -0.288 4.062 4.350 0.000 0.000 0.199 321 E C 1.704 178.341 176.600 0.062 0.000 1.004 321 E CA 1.671 58.116 56.400 0.075 0.000 0.813 321 E CB -0.090 29.685 29.700 0.126 0.000 0.736 321 E HN 0.787 nan 8.360 nan 0.000 0.468 322 A N 0.037 122.839 122.820 -0.029 0.000 1.930 322 A HA -0.163 4.157 4.320 0.000 0.000 0.217 322 A C 2.374 179.869 177.584 -0.149 0.000 1.175 322 A CA 2.016 53.998 52.037 -0.092 0.000 0.627 322 A CB -0.829 18.121 19.000 -0.083 0.000 0.815 322 A HN 0.434 nan 8.150 nan 0.000 0.443 323 T N -2.664 111.776 114.554 -0.190 0.000 3.014 323 T HA -0.108 4.242 4.350 0.000 0.000 0.263 323 T C 1.815 176.261 174.700 -0.422 0.000 1.078 323 T CA 1.594 63.459 62.100 -0.391 0.000 1.135 323 T CB -0.871 67.702 68.868 -0.492 0.000 0.895 323 T HN 0.427 nan 8.240 nan 0.000 0.480 324 C N 1.235 120.451 119.300 -0.140 0.000 2.413 324 C HA 0.034 4.494 4.460 0.000 0.000 0.276 324 C C 2.733 177.852 174.990 0.215 0.000 1.248 324 C CA 1.146 60.219 59.018 0.091 0.000 1.742 324 C CB -0.934 26.921 27.740 0.193 0.000 2.017 324 C HN 0.662 nan 8.230 nan 0.000 0.481 325 K N 0.333 120.737 120.400 0.007 0.000 2.001 325 K HA -0.156 4.164 4.320 0.000 0.000 0.208 325 K C 2.014 178.563 176.600 -0.086 0.000 1.048 325 K CA 1.267 57.339 56.287 -0.359 0.000 0.932 325 K CB -0.395 31.601 32.500 -0.840 0.000 0.715 325 K HN 0.336 nan 8.250 nan 0.000 0.437 326 L N 0.756 121.937 121.223 -0.070 0.000 2.012 326 L HA -0.223 4.117 4.340 0.000 0.000 0.210 326 L C 2.139 179.176 176.870 0.278 0.000 1.073 326 L CA 1.783 56.666 54.840 0.071 0.000 0.748 326 L CB -0.694 41.381 42.059 0.026 0.000 0.891 326 L HN 0.234 nan 8.230 nan 0.000 0.431 327 Y N -1.362 119.010 120.300 0.121 0.000 2.163 327 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 327 Y C 2.517 178.508 175.900 0.153 0.000 1.136 327 Y CA 1.062 59.238 58.100 0.126 0.000 1.147 327 Y CB -1.372 37.169 38.460 0.134 0.000 0.987 327 Y HN 0.239 nan 8.280 nan 0.000 0.509 328 F N -0.378 119.722 119.950 0.249 0.000 2.134 328 F HA -0.274 4.253 4.527 0.000 0.000 0.299 328 F C 2.533 178.417 175.800 0.140 0.000 1.097 328 F CA 1.210 59.330 58.000 0.199 0.000 1.264 328 F CB -0.917 38.271 39.000 0.312 0.000 1.001 328 F HN 0.084 nan 8.300 nan 0.000 0.479 329 Y N 1.277 121.578 120.300 0.000 0.000 2.165 329 Y HA -0.300 4.251 4.550 0.000 0.000 0.286 329 Y C 2.399 178.122 175.900 -0.296 0.000 1.155 329 Y CA 2.269 60.269 58.100 -0.167 0.000 1.164 329 Y CB -0.893 37.455 38.460 -0.186 0.000 0.978 329 Y HN 0.239 nan 8.280 nan 0.000 0.513 330 Q N -0.619 118.976 119.800 -0.341 0.000 2.084 330 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 330 Q C 2.377 178.181 176.000 -0.326 0.000 0.978 330 Q CA 1.963 57.508 55.803 -0.431 0.000 0.844 330 Q CB -0.241 28.392 28.738 -0.175 0.000 0.898 330 Q HN 0.551 nan 8.270 nan 0.000 0.426 331 M N 0.298 119.731 119.600 -0.278 0.000 2.080 331 M HA -0.215 4.265 4.480 0.000 0.000 0.260 331 M C 2.157 178.207 176.300 -0.417 0.000 1.068 331 M CA 1.494 56.605 55.300 -0.314 0.000 1.109 331 M CB -0.335 32.095 32.600 -0.284 0.000 1.342 331 M HN 0.231 nan 8.290 nan 0.000 0.405 332 L N -0.086 120.808 121.223 -0.548 0.000 2.046 332 L HA -0.228 4.112 4.340 0.000 0.000 0.208 332 L C 2.365 179.026 176.870 -0.348 0.000 1.077 332 L CA 1.160 55.732 54.840 -0.447 0.000 0.747 332 L CB -0.605 41.224 42.059 -0.383 0.000 0.896 332 L HN 0.354 nan 8.230 nan 0.000 0.432 333 L N -0.639 120.338 121.223 -0.410 0.000 2.046 333 L HA -0.193 4.148 4.340 0.000 0.000 0.208 333 L C 2.898 179.520 176.870 -0.415 0.000 1.077 333 L CA 1.152 55.786 54.840 -0.344 0.000 0.747 333 L CB -0.779 41.051 42.059 -0.382 0.000 0.896 333 L HN 0.237 nan 8.230 nan 0.000 0.432 334 A N -0.151 122.420 122.820 -0.415 0.000 1.865 334 A HA -0.162 4.158 4.320 0.000 0.000 0.217 334 A C 2.319 179.737 177.584 -0.278 0.000 1.191 334 A CA 2.036 53.815 52.037 -0.430 0.000 0.623 334 A CB -0.883 17.993 19.000 -0.207 0.000 0.826 334 A HN 0.193 nan 8.150 nan 0.000 0.444 335 V N 0.067 119.809 119.914 -0.288 0.000 2.358 335 V HA -0.295 3.825 4.120 0.000 0.000 0.246 335 V C 2.718 178.534 176.094 -0.464 0.000 1.047 335 V CA 2.198 64.276 62.300 -0.369 0.000 1.035 335 V CB -0.907 30.694 31.823 -0.371 0.000 0.658 335 V HN 0.786 nan 8.190 nan 0.000 0.452 336 Q N -0.421 119.198 119.800 -0.303 0.000 2.077 336 Q HA -0.314 4.026 4.340 0.000 0.000 0.206 336 Q C 2.265 178.204 176.000 -0.102 0.000 0.989 336 Q CA 2.655 58.354 55.803 -0.173 0.000 0.853 336 Q CB -0.417 28.258 28.738 -0.106 0.000 0.907 336 Q HN 0.764 nan 8.270 nan 0.000 0.418 337 Y N 0.680 120.832 120.300 -0.247 0.000 2.181 337 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 337 Y C 1.821 177.660 175.900 -0.103 0.000 1.146 337 Y CA 1.627 59.616 58.100 -0.185 0.000 1.164 337 Y CB -0.148 38.096 38.460 -0.359 0.000 0.982 337 Y HN 0.124 nan 8.280 nan 0.000 0.515 338 L N -0.584 120.632 121.223 -0.010 0.000 1.989 338 L HA -0.315 4.025 4.340 0.000 0.000 0.211 338 L C 2.471 179.371 176.870 0.050 0.000 1.071 338 L CA 2.094 56.949 54.840 0.024 0.000 0.749 338 L CB -0.970 41.155 42.059 0.109 0.000 0.890 338 L HN 0.391 nan 8.230 nan 0.000 0.431 339 H N -0.538 118.501 119.070 -0.051 0.000 2.387 339 H HA -0.170 4.386 4.556 0.000 0.000 0.299 339 H C 2.208 177.476 175.328 -0.100 0.000 1.090 339 H CA 1.074 57.086 56.048 -0.061 0.000 1.332 339 H CB 0.141 29.876 29.762 -0.045 0.000 1.386 339 H HN 0.427 nan 8.280 nan 0.000 0.516 340 E N 0.544 120.737 120.200 -0.012 0.000 2.118 340 E HA -0.129 4.221 4.350 0.000 0.000 0.195 340 E C 1.356 177.868 176.600 -0.147 0.000 0.992 340 E CA 0.687 57.032 56.400 -0.093 0.000 0.804 340 E CB 0.076 29.695 29.700 -0.135 0.000 0.741 340 E HN 0.455 nan 8.360 nan 0.000 0.458 341 N N -0.525 118.044 118.700 -0.218 0.000 2.322 341 N HA 0.019 4.759 4.740 0.000 0.000 0.194 341 N C 0.527 175.975 175.510 -0.103 0.000 1.126 341 N CA 0.738 53.661 53.050 -0.213 0.000 0.845 341 N CB 1.403 39.672 38.487 -0.363 0.000 0.976 341 N HN 0.228 nan 8.380 nan 0.000 0.475 342 G N 1.116 109.883 108.800 -0.055 0.000 2.137 342 G HA2 -0.202 3.758 3.960 0.000 0.000 0.237 342 G HA3 -0.202 3.758 3.960 0.000 0.000 0.237 342 G C -0.224 174.678 174.900 0.003 0.000 1.002 342 G CA -0.258 44.823 45.100 -0.032 0.000 0.702 342 G HN 0.190 nan 8.290 nan 0.000 0.515 343 I N 0.656 121.259 120.570 0.055 0.000 2.474 343 I HA 0.585 4.755 4.170 0.000 0.000 0.294 343 I C 0.542 176.777 176.117 0.196 0.000 1.005 343 I CA -1.629 59.736 61.300 0.109 0.000 1.113 343 I CB 1.589 39.673 38.000 0.140 0.000 1.289 343 I HN 0.028 nan 8.210 nan 0.000 0.436 344 I N 4.461 125.127 120.570 0.160 0.000 2.441 344 I HA 0.282 4.453 4.170 0.000 0.000 0.295 344 I C 1.299 177.530 176.117 0.190 0.000 0.994 344 I CA -0.677 60.744 61.300 0.202 0.000 1.144 344 I CB 2.151 40.210 38.000 0.099 0.000 1.314 344 I HN 0.593 nan 8.210 nan 0.000 0.445 345 H N 6.278 125.406 119.070 0.098 0.000 2.343 345 H HA 0.084 4.641 4.556 0.000 0.000 0.303 345 H C 0.850 176.168 175.328 -0.017 0.000 1.068 345 H CA 1.526 57.549 56.048 -0.042 0.000 1.359 345 H CB 0.503 30.160 29.762 -0.176 0.000 1.402 345 H HN 0.607 nan 8.280 nan 0.000 0.515 346 R N -0.441 120.176 120.500 0.196 0.000 3.977 346 R HA -0.190 4.150 4.340 0.000 0.000 0.428 346 R C -0.465 175.914 176.300 0.131 0.000 1.079 346 R CA 1.234 57.414 56.100 0.132 0.000 1.269 346 R CB -1.648 28.698 30.300 0.076 0.000 1.856 346 R HN 0.339 nan 8.270 nan 0.000 0.551 347 D N 0.314 120.906 120.400 0.320 0.000 2.940 347 D HA 0.256 4.896 4.640 0.000 0.000 0.366 347 D C -0.573 175.842 176.300 0.191 0.000 1.446 347 D CA -0.189 53.920 54.000 0.183 0.000 0.780 347 D CB 0.381 41.230 40.800 0.081 0.000 1.206 347 D HN 0.095 nan 8.370 nan 0.000 0.454 348 L N 1.147 122.407 121.223 0.062 0.000 2.360 348 L HA 0.403 4.744 4.340 0.000 0.000 0.276 348 L C 0.322 177.182 176.870 -0.015 0.000 1.121 348 L CA 0.374 55.125 54.840 -0.148 0.000 0.845 348 L CB 0.613 42.572 42.059 -0.168 0.000 1.143 348 L HN -0.113 nan 8.230 nan 0.000 0.452 349 K N 3.280 123.668 120.400 -0.020 0.000 2.587 349 K HA 0.248 4.569 4.320 0.000 0.000 0.276 349 K C -2.133 174.499 176.600 0.053 0.000 0.956 349 K CA -1.345 54.967 56.287 0.043 0.000 0.857 349 K CB 2.234 34.758 32.500 0.041 0.000 1.431 349 K HN -0.013 nan 8.250 nan 0.000 0.420 350 P HA -0.278 nan 4.420 nan 0.000 0.217 350 P C 0.607 177.993 177.300 0.143 0.000 1.151 350 P CA 1.464 64.659 63.100 0.158 0.000 0.849 350 P CB 0.165 32.027 31.700 0.270 0.000 0.787 351 E N -0.487 119.766 120.200 0.089 0.000 2.333 351 E HA -0.156 4.194 4.350 0.000 0.000 0.198 351 E C 0.737 177.340 176.600 0.006 0.000 1.007 351 E CA 1.086 57.481 56.400 -0.009 0.000 0.845 351 E CB -1.016 28.580 29.700 -0.173 0.000 0.766 351 E HN 0.402 nan 8.360 nan 0.000 0.507 352 N N 0.414 119.121 118.700 0.011 0.000 2.273 352 N HA 0.140 4.880 4.740 0.000 0.000 0.231 352 N C -1.357 174.141 175.510 -0.020 0.000 1.134 352 N CA -0.295 52.760 53.050 0.007 0.000 0.856 352 N CB 1.493 39.989 38.487 0.015 0.000 1.068 352 N HN -0.086 nan 8.380 nan 0.000 0.510 353 V N 2.239 122.148 119.914 -0.009 0.000 2.376 353 V HA 0.365 4.485 4.120 0.000 0.000 0.287 353 V C -0.297 175.782 176.094 -0.025 0.000 1.015 353 V CA -0.650 61.632 62.300 -0.030 0.000 0.834 353 V CB 1.641 33.443 31.823 -0.036 0.000 1.001 353 V HN 0.156 nan 8.190 nan 0.000 0.428 354 L N 5.233 126.441 121.223 -0.026 0.000 2.322 354 L HA 0.595 4.935 4.340 0.000 0.000 0.279 354 L C -0.790 176.040 176.870 -0.067 0.000 1.036 354 L CA -0.826 53.999 54.840 -0.025 0.000 0.807 354 L CB 1.739 43.801 42.059 0.005 0.000 1.226 354 L HN 0.353 nan 8.230 nan 0.000 0.433 355 L N 1.227 122.407 121.223 -0.071 0.000 2.325 355 L HA 0.302 4.642 4.340 0.000 0.000 0.279 355 L C 1.252 178.104 176.870 -0.030 0.000 1.054 355 L CA 0.463 55.248 54.840 -0.093 0.000 0.804 355 L CB 1.496 43.495 42.059 -0.099 0.000 1.200 355 L HN 0.562 nan 8.230 nan 0.000 0.436 356 S N 0.030 115.720 115.700 -0.016 0.000 2.383 356 S HA -0.017 4.453 4.470 0.000 0.000 0.227 356 S C 0.629 175.239 174.600 0.016 0.000 1.026 356 S CA 1.162 59.366 58.200 0.007 0.000 0.981 356 S CB 0.007 63.217 63.200 0.018 0.000 0.818 356 S HN 0.854 nan 8.310 nan 0.000 0.472 357 S N -0.936 114.780 115.700 0.026 0.000 2.705 357 S HA 0.412 4.882 4.470 0.000 0.000 0.280 357 S C -0.222 174.404 174.600 0.043 0.000 1.174 357 S CA -0.869 57.351 58.200 0.034 0.000 0.823 357 S CB 1.165 64.387 63.200 0.037 0.000 1.162 357 S HN 0.082 nan 8.310 nan 0.000 0.487 358 Q N 0.097 119.923 119.800 0.044 0.000 2.451 358 Q HA 0.138 4.478 4.340 0.000 0.000 0.206 358 Q C -0.231 175.805 176.000 0.059 0.000 0.947 358 Q CA 0.520 56.352 55.803 0.049 0.000 0.937 358 Q CB 0.099 28.861 28.738 0.040 0.000 1.025 358 Q HN 0.614 nan 8.270 nan 0.000 0.511 359 E N 0.769 121.006 120.200 0.062 0.000 2.354 359 E HA -0.031 4.319 4.350 0.000 0.000 0.269 359 E C 0.286 176.950 176.600 0.106 0.000 1.036 359 E CA -0.103 56.337 56.400 0.068 0.000 0.876 359 E CB 0.915 30.648 29.700 0.056 0.000 1.009 359 E HN 0.195 nan 8.360 nan 0.000 0.416 360 E N 1.673 121.930 120.200 0.094 0.000 2.077 360 E HA -0.149 4.201 4.350 0.000 0.000 0.193 360 E C -0.290 176.407 176.600 0.161 0.000 0.989 360 E CA 0.834 57.305 56.400 0.119 0.000 0.800 360 E CB 0.296 30.021 29.700 0.041 0.000 0.746 360 E HN 0.375 nan 8.360 nan 0.000 0.452 361 D N 0.632 121.099 120.400 0.112 0.000 2.393 361 D HA 0.122 4.763 4.640 0.000 0.000 0.232 361 D C -0.452 175.951 176.300 0.172 0.000 1.192 361 D CA 0.038 54.118 54.000 0.133 0.000 0.882 361 D CB 0.472 41.314 40.800 0.070 0.000 1.038 361 D HN 0.166 nan 8.370 nan 0.000 0.499 362 C N 0.706 120.167 119.300 0.268 0.000 3.291 362 C HA 0.608 5.069 4.460 0.000 0.000 0.316 362 C C -0.332 174.778 174.990 0.199 0.000 1.391 362 C CA -1.201 57.927 59.018 0.183 0.000 1.394 362 C CB 0.336 28.152 27.740 0.127 0.000 1.744 362 C HN 0.436 nan 8.230 nan 0.000 0.461 363 L N 2.270 123.570 121.223 0.129 0.000 2.416 363 L HA 0.426 4.766 4.340 0.000 0.000 0.272 363 L C 0.233 177.124 176.870 0.035 0.000 1.161 363 L CA -0.038 54.879 54.840 0.128 0.000 0.845 363 L CB 0.642 42.756 42.059 0.091 0.000 1.119 363 L HN 0.758 nan 8.230 nan 0.000 0.464 364 I N 0.654 121.231 120.570 0.012 0.000 2.607 364 I HA 0.554 4.724 4.170 0.000 0.000 0.305 364 I C -0.681 175.430 176.117 -0.010 0.000 0.995 364 I CA -0.591 60.664 61.300 -0.076 0.000 1.148 364 I CB 1.531 39.403 38.000 -0.212 0.000 1.323 364 I HN 0.411 nan 8.210 nan 0.000 0.461 365 K N 5.196 125.588 120.400 -0.013 0.000 2.371 365 K HA 0.614 4.934 4.320 0.000 0.000 0.251 365 K C -1.174 175.440 176.600 0.022 0.000 0.934 365 K CA -0.678 55.625 56.287 0.025 0.000 0.798 365 K CB 2.487 35.016 32.500 0.047 0.000 1.204 365 K HN 0.570 nan 8.250 nan 0.000 0.427 366 I N 2.431 123.029 120.570 0.046 0.000 2.529 366 I HA 0.088 4.258 4.170 0.000 0.000 0.284 366 I C 0.668 176.910 176.117 0.210 0.000 1.082 366 I CA 0.405 61.729 61.300 0.040 0.000 1.406 366 I CB 1.026 39.003 38.000 -0.040 0.000 1.405 366 I HN 0.768 nan 8.210 nan 0.000 0.548 367 T N 0.528 115.175 114.554 0.154 0.000 2.804 367 T HA 0.416 4.766 4.350 0.000 0.000 0.290 367 T C -0.551 174.283 174.700 0.223 0.000 1.099 367 T CA -0.761 61.502 62.100 0.273 0.000 1.011 367 T CB 1.692 70.654 68.868 0.158 0.000 1.291 367 T HN 0.614 nan 8.240 nan 0.000 0.523 368 D N -0.344 120.213 120.400 0.261 0.000 3.437 368 D HA -0.153 4.487 4.640 0.000 0.000 0.243 368 D C -0.804 175.460 176.300 -0.060 0.000 1.104 368 D CA 0.212 54.298 54.000 0.143 0.000 1.009 368 D CB -1.438 39.425 40.800 0.105 0.000 0.937 368 D HN 0.548 nan 8.370 nan 0.000 0.417 369 F N 0.234 120.136 119.950 -0.080 0.000 2.668 369 F HA 0.370 4.897 4.527 0.000 0.000 0.297 369 F C 2.272 177.956 175.800 -0.193 0.000 1.124 369 F CA 0.204 58.075 58.000 -0.216 0.000 1.353 369 F CB 0.564 39.493 39.000 -0.118 0.000 0.992 369 F HN 0.359 nan 8.300 nan 0.000 0.524 370 G N -0.891 107.875 108.800 -0.056 0.000 2.462 370 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 370 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 370 G C 1.028 175.720 174.900 -0.347 0.000 1.121 370 G CA 0.876 45.866 45.100 -0.183 0.000 0.758 370 G HN 0.438 nan 8.290 nan 0.000 0.559 371 H N -0.382 118.613 119.070 -0.125 0.000 2.652 371 H HA 0.292 4.848 4.556 0.000 0.000 0.274 371 H C 1.235 176.503 175.328 -0.101 0.000 1.021 371 H CA 0.099 56.087 56.048 -0.100 0.000 1.187 371 H CB 0.495 30.208 29.762 -0.082 0.000 1.505 371 H HN 0.339 nan 8.280 nan 0.000 0.530 372 S N 0.518 116.186 115.700 -0.053 0.000 2.601 372 S HA 0.378 4.849 4.470 0.000 0.000 0.271 372 S C -0.034 174.579 174.600 0.022 0.000 1.305 372 S CA -0.813 57.379 58.200 -0.013 0.000 1.022 372 S CB 1.944 65.180 63.200 0.059 0.000 0.940 372 S HN 0.211 nan 8.310 nan 0.000 0.525 373 K N 1.114 121.537 120.400 0.039 0.000 2.371 373 K HA 0.481 4.802 4.320 0.000 0.000 0.251 373 K C -0.909 175.707 176.600 0.027 0.000 0.934 373 K CA -0.622 55.678 56.287 0.023 0.000 0.798 373 K CB 1.863 34.373 32.500 0.017 0.000 1.204 373 K HN 0.612 nan 8.250 nan 0.000 0.427 374 I N 4.016 124.591 120.570 0.007 0.000 2.517 374 I HA 0.032 4.202 4.170 0.000 0.000 0.285 374 I C 0.310 176.421 176.117 -0.010 0.000 1.106 374 I CA -0.244 61.055 61.300 -0.002 0.000 1.402 374 I CB 0.133 38.124 38.000 -0.015 0.000 1.399 374 I HN 0.344 nan 8.210 nan 0.000 0.535 375 L N 5.976 127.190 121.223 -0.016 0.000 2.467 375 L HA 0.235 4.576 4.340 0.000 0.000 0.270 375 L C 1.134 177.986 176.870 -0.030 0.000 1.205 375 L CA 0.436 55.257 54.840 -0.031 0.000 0.828 375 L CB 0.505 42.532 42.059 -0.052 0.000 1.101 375 L HN 0.899 nan 8.230 nan 0.000 0.479 376 G N -1.037 107.744 108.800 -0.030 0.000 3.125 376 G HA2 0.115 4.075 3.960 0.000 0.000 0.136 376 G HA3 0.115 4.075 3.960 0.000 0.000 0.136 376 G C 0.056 174.945 174.900 -0.019 0.000 1.411 376 G CA 0.122 45.208 45.100 -0.023 0.000 1.130 376 G HN 0.496 nan 8.290 nan 0.000 0.701 377 E N 0.083 120.275 120.200 -0.013 0.000 3.799 377 E HA -0.267 4.083 4.350 0.000 0.000 0.320 377 E C 1.743 178.340 176.600 -0.005 0.000 0.760 377 E CA 1.659 58.055 56.400 -0.006 0.000 1.153 377 E CB -2.574 27.124 29.700 -0.002 0.000 1.589 377 E HN 0.771 nan 8.360 nan 0.000 0.448 378 T N -2.695 111.854 114.554 -0.008 0.000 2.849 378 T HA -0.128 4.223 4.350 0.000 0.000 0.270 378 T C 1.777 176.475 174.700 -0.004 0.000 1.066 378 T CA 1.684 63.780 62.100 -0.007 0.000 1.130 378 T CB -0.099 68.764 68.868 -0.009 0.000 0.864 378 T HN 0.175 nan 8.240 nan 0.000 0.481 379 S N 0.496 116.194 115.700 -0.003 0.000 2.368 379 S HA 0.090 4.560 4.470 0.000 0.000 0.224 379 S C 1.860 176.461 174.600 0.001 0.000 1.029 379 S CA 0.539 58.738 58.200 -0.002 0.000 0.988 379 S CB -0.533 62.666 63.200 -0.002 0.000 0.838 379 S HN 0.505 nan 8.310 nan 0.000 0.462 380 L N 0.642 121.867 121.223 0.003 0.000 2.017 380 L HA -0.112 4.228 4.340 0.000 0.000 0.208 380 L C 2.445 179.319 176.870 0.006 0.000 1.073 380 L CA 1.723 56.566 54.840 0.006 0.000 0.745 380 L CB -0.437 41.627 42.059 0.008 0.000 0.894 380 L HN 0.463 nan 8.230 nan 0.000 0.432 381 M N -0.858 118.745 119.600 0.004 0.000 2.108 381 M HA -0.253 4.227 4.480 0.000 0.000 0.261 381 M C 2.279 178.581 176.300 0.004 0.000 1.066 381 M CA 1.814 57.116 55.300 0.004 0.000 1.107 381 M CB -0.372 32.229 32.600 0.001 0.000 1.356 381 M HN 0.210 nan 8.290 nan 0.000 0.406 382 R N -0.679 119.823 120.500 0.003 0.000 2.081 382 R HA -0.076 4.264 4.340 0.000 0.000 0.235 382 R C 2.147 178.451 176.300 0.006 0.000 1.131 382 R CA 1.771 57.873 56.100 0.003 0.000 0.960 382 R CB -1.021 29.279 30.300 0.000 0.000 0.856 382 R HN 0.365 nan 8.270 nan 0.000 0.436 383 T N 1.988 116.547 114.554 0.008 0.000 2.720 383 T HA -0.072 4.278 4.350 0.000 0.000 0.268 383 T C 1.862 176.571 174.700 0.016 0.000 1.037 383 T CA 1.023 63.130 62.100 0.012 0.000 1.144 383 T CB -0.109 68.767 68.868 0.013 0.000 0.864 383 T HN 0.149 nan 8.240 nan 0.000 0.444 384 L N 0.480 121.711 121.223 0.013 0.000 2.291 384 L HA -0.010 4.330 4.340 0.000 0.000 0.214 384 L C 2.045 178.924 176.870 0.014 0.000 1.120 384 L CA 0.501 55.349 54.840 0.014 0.000 0.799 384 L CB -0.518 41.548 42.059 0.011 0.000 0.925 384 L HN 0.366 nan 8.230 nan 0.000 0.446 385 C N 0.480 119.787 119.300 0.012 0.000 2.546 385 C HA 0.154 4.614 4.460 0.000 0.000 0.275 385 C C 1.739 176.739 174.990 0.016 0.000 1.393 385 C CA -0.535 58.490 59.018 0.012 0.000 1.703 385 C CB -1.954 25.790 27.740 0.008 0.000 1.710 385 C HN 0.474 nan 8.230 nan 0.000 0.581 386 G N -0.846 107.967 108.800 0.022 0.000 2.621 386 G HA2 0.395 4.356 3.960 0.000 0.000 0.271 386 G HA3 0.395 4.356 3.960 0.000 0.000 0.271 386 G C 0.392 175.312 174.900 0.034 0.000 1.236 386 G CA 0.681 45.801 45.100 0.033 0.000 0.958 386 G HN 0.328 nan 8.290 nan 0.000 0.512 387 T N -0.105 114.476 114.554 0.046 0.000 4.302 387 T HA -0.112 4.238 4.350 0.000 0.000 0.343 387 T C -1.137 173.619 174.700 0.093 0.000 0.755 387 T CA 0.563 62.712 62.100 0.082 0.000 1.976 387 T CB -0.659 68.261 68.868 0.087 0.000 1.874 387 T HN 0.532 nan 8.240 nan 0.000 0.922 388 P HA 0.143 nan 4.420 nan 0.000 0.245 388 P C 1.534 178.834 177.300 -0.000 0.000 1.206 388 P CA 0.447 63.566 63.100 0.031 0.000 0.781 388 P CB -0.085 31.621 31.700 0.010 0.000 0.994 389 T N -0.595 113.943 114.554 -0.026 0.000 2.714 389 T HA -0.201 4.149 4.350 0.000 0.000 0.268 389 T C 1.008 175.486 174.700 -0.370 0.000 1.036 389 T CA 1.702 63.679 62.100 -0.205 0.000 1.148 389 T CB -0.728 67.987 68.868 -0.256 0.000 0.856 389 T HN 0.232 nan 8.240 nan 0.000 0.462 390 Y N -0.373 119.925 120.300 -0.003 0.000 2.444 390 Y HA 0.456 5.006 4.550 0.000 0.000 0.249 390 Y C 0.726 176.625 175.900 -0.003 0.000 1.134 390 Y CA -0.618 57.481 58.100 -0.003 0.000 1.261 390 Y CB 0.301 38.760 38.460 -0.003 0.000 1.143 390 Y HN 0.135 nan 8.280 nan 0.000 0.523 391 L N 1.511 122.789 121.223 0.093 0.000 2.360 391 L HA 0.381 4.721 4.340 0.000 0.000 0.276 391 L C 0.510 177.399 176.870 0.030 0.000 1.121 391 L CA -0.624 54.252 54.840 0.061 0.000 0.845 391 L CB 0.472 42.556 42.059 0.042 0.000 1.143 391 L HN 0.130 nan 8.230 nan 0.000 0.452 392 A N 7.176 130.014 122.820 0.030 0.000 2.445 392 A HA 0.276 4.597 4.320 0.000 0.000 0.242 392 A C -1.563 176.025 177.584 0.007 0.000 1.075 392 A CA -1.039 51.009 52.037 0.017 0.000 0.777 392 A CB -0.079 18.932 19.000 0.017 0.000 1.013 392 A HN 0.689 nan 8.150 nan 0.000 0.493 393 P HA -0.190 nan 4.420 nan 0.000 0.218 393 P C 1.147 178.444 177.300 -0.004 0.000 1.149 393 P CA 1.551 64.649 63.100 -0.004 0.000 0.817 393 P CB 0.048 31.744 31.700 -0.007 0.000 0.785 394 E N 0.288 120.486 120.200 -0.003 0.000 2.204 394 E HA -0.082 4.269 4.350 0.000 0.000 0.194 394 E C 1.851 178.450 176.600 -0.002 0.000 0.989 394 E CA 1.058 57.455 56.400 -0.004 0.000 0.824 394 E CB -1.444 28.254 29.700 -0.005 0.000 0.756 394 E HN 0.096 nan 8.360 nan 0.000 0.477 395 V N 1.879 121.794 119.914 0.002 0.000 2.343 395 V HA -0.231 3.889 4.120 0.000 0.000 0.247 395 V C 2.667 178.763 176.094 0.004 0.000 1.051 395 V CA 1.488 63.791 62.300 0.005 0.000 1.036 395 V CB -0.590 31.239 31.823 0.010 0.000 0.654 395 V HN 0.173 nan 8.190 nan 0.000 0.451 396 L N -0.481 120.743 121.223 0.002 0.000 2.093 396 L HA -0.116 4.224 4.340 0.000 0.000 0.208 396 L C 2.487 179.355 176.870 -0.003 0.000 1.085 396 L CA 0.935 55.775 54.840 0.001 0.000 0.755 396 L CB -0.642 41.416 42.059 -0.001 0.000 0.904 396 L HN 0.185 nan 8.230 nan 0.000 0.435 397 V N -0.017 119.893 119.914 -0.006 0.000 2.332 397 V HA -0.298 3.822 4.120 0.000 0.000 0.248 397 V C 2.668 178.756 176.094 -0.011 0.000 1.055 397 V CA 2.106 64.399 62.300 -0.011 0.000 1.038 397 V CB -0.743 31.072 31.823 -0.013 0.000 0.651 397 V HN 0.664 nan 8.190 nan 0.000 0.450 398 S N -0.396 115.300 115.700 -0.007 0.000 2.500 398 S HA -0.114 4.356 4.470 0.000 0.000 0.239 398 S C 1.818 176.420 174.600 0.002 0.000 0.989 398 S CA 1.304 59.501 58.200 -0.005 0.000 0.951 398 S CB -0.402 62.797 63.200 -0.001 0.000 0.759 398 S HN 0.341 nan 8.310 nan 0.000 0.523 399 V N 2.177 122.093 119.914 0.004 0.000 2.490 399 V HA -0.049 4.071 4.120 0.000 0.000 0.250 399 V C 2.907 179.008 176.094 0.011 0.000 1.061 399 V CA 1.648 63.955 62.300 0.012 0.000 1.064 399 V CB -1.679 30.150 31.823 0.010 0.000 0.670 399 V HN 0.657 nan 8.190 nan 0.000 0.461 400 G N 0.408 109.204 108.800 -0.006 0.000 2.469 400 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 400 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 400 G C 1.582 176.454 174.900 -0.046 0.000 1.136 400 G CA 1.844 46.929 45.100 -0.025 0.000 0.759 400 G HN 0.615 nan 8.290 nan 0.000 0.562 401 T N -2.543 111.990 114.554 -0.033 0.000 3.044 401 T HA 0.632 4.982 4.350 0.000 0.000 0.260 401 T C 1.143 175.893 174.700 0.084 0.000 1.019 401 T CA 0.559 62.635 62.100 -0.040 0.000 0.921 401 T CB 0.293 69.123 68.868 -0.064 0.000 1.053 401 T HN 0.466 nan 8.240 nan 0.000 0.533 402 A N 0.903 123.770 122.820 0.077 0.000 2.587 402 A HA 0.466 4.786 4.320 0.000 0.000 0.233 402 A C 1.710 179.389 177.584 0.158 0.000 1.049 402 A CA 0.556 52.647 52.037 0.091 0.000 0.754 402 A CB -1.168 17.864 19.000 0.053 0.000 0.977 402 A HN 1.684 nan 8.150 nan 0.000 0.509 403 G N 0.120 108.976 108.800 0.093 0.000 2.147 403 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 403 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 403 G C 0.055 174.914 174.900 -0.068 0.000 1.005 403 G CA 0.925 46.034 45.100 0.015 0.000 0.713 403 G HN 0.962 nan 8.290 nan 0.000 0.515 404 Y N 0.013 120.293 120.300 -0.034 0.000 2.660 404 Y HA 0.231 4.781 4.550 0.000 0.000 0.254 404 Y C 1.932 177.807 175.900 -0.042 0.000 1.176 404 Y CA -0.039 58.041 58.100 -0.033 0.000 1.195 404 Y CB 0.206 38.658 38.460 -0.012 0.000 1.190 404 Y HN 0.207 nan 8.280 nan 0.000 0.535 405 N N 1.028 119.743 118.700 0.024 0.000 2.091 405 N HA -0.246 4.494 4.740 0.000 0.000 0.193 405 N C 1.958 177.444 175.510 -0.039 0.000 1.021 405 N CA 1.853 54.901 53.050 -0.004 0.000 0.862 405 N CB -0.323 38.152 38.487 -0.020 0.000 1.018 405 N HN 0.474 nan 8.380 nan 0.000 0.429 406 R N 0.559 120.962 120.500 -0.160 0.000 2.200 406 R HA 0.046 4.386 4.340 0.000 0.000 0.234 406 R C 1.774 178.012 176.300 -0.103 0.000 1.127 406 R CA 1.386 57.281 56.100 -0.342 0.000 0.989 406 R CB -0.469 29.315 30.300 -0.861 0.000 0.869 406 R HN 0.160 nan 8.270 nan 0.000 0.459 407 A N 1.901 124.732 122.820 0.017 0.000 2.125 407 A HA -0.075 4.245 4.320 0.000 0.000 0.219 407 A C 2.378 180.081 177.584 0.198 0.000 1.156 407 A CA 1.350 53.480 52.037 0.154 0.000 0.671 407 A CB -0.491 18.642 19.000 0.220 0.000 0.794 407 A HN 0.370 nan 8.150 nan 0.000 0.459 408 V N -2.162 117.839 119.914 0.145 0.000 2.515 408 V HA -0.190 3.930 4.120 0.000 0.000 0.250 408 V C 1.679 177.916 176.094 0.240 0.000 1.058 408 V CA 2.348 64.746 62.300 0.164 0.000 1.064 408 V CB -0.769 31.104 31.823 0.082 0.000 0.675 408 V HN 0.366 nan 8.190 nan 0.000 0.461 409 D N 0.204 120.746 120.400 0.236 0.000 2.144 409 D HA -0.104 4.536 4.640 0.000 0.000 0.199 409 D C 2.148 178.593 176.300 0.242 0.000 0.984 409 D CA 1.850 55.996 54.000 0.245 0.000 0.834 409 D CB -0.442 40.554 40.800 0.328 0.000 0.955 409 D HN 0.596 nan 8.370 nan 0.000 0.465 410 C N 0.462 119.935 119.300 0.287 0.000 2.440 410 C HA -0.077 4.383 4.460 0.000 0.000 0.278 410 C C 2.470 177.633 174.990 0.288 0.000 1.295 410 C CA -0.389 58.794 59.018 0.276 0.000 1.738 410 C CB -0.960 26.956 27.740 0.293 0.000 1.987 410 C HN 0.508 nan 8.230 nan 0.000 0.492 411 W N 1.968 123.356 121.300 0.148 0.000 2.354 411 W HA -0.176 4.484 4.660 0.000 0.000 0.315 411 W C 2.280 178.879 176.519 0.134 0.000 1.206 411 W CA 1.996 59.420 57.345 0.132 0.000 1.290 411 W CB -0.821 28.697 29.460 0.096 0.000 1.152 411 W HN 0.292 nan 8.180 nan 0.000 0.489 412 S N 1.554 117.457 115.700 0.338 0.000 2.374 412 S HA -0.245 4.225 4.470 0.000 0.000 0.227 412 S C 1.957 176.628 174.600 0.118 0.000 1.037 412 S CA 1.851 60.174 58.200 0.205 0.000 1.024 412 S CB -0.811 62.502 63.200 0.188 0.000 0.861 412 S HN 0.285 nan 8.310 nan 0.000 0.456 413 L N 0.839 122.155 121.223 0.154 0.000 2.017 413 L HA -0.081 4.259 4.340 0.000 0.000 0.208 413 L C 2.856 179.871 176.870 0.241 0.000 1.073 413 L CA 1.257 56.249 54.840 0.254 0.000 0.745 413 L CB -1.323 40.898 42.059 0.270 0.000 0.894 413 L HN 0.442 nan 8.230 nan 0.000 0.432 414 G N -0.162 108.684 108.800 0.076 0.000 2.513 414 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 414 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 414 G C 1.570 176.368 174.900 -0.170 0.000 1.160 414 G CA 1.225 46.252 45.100 -0.122 0.000 0.767 414 G HN 0.215 nan 8.290 nan 0.000 0.571 415 V N 1.073 120.864 119.914 -0.205 0.000 2.295 415 V HA -0.170 3.950 4.120 0.000 0.000 0.246 415 V C 2.800 178.892 176.094 -0.003 0.000 1.049 415 V CA 1.731 63.952 62.300 -0.132 0.000 1.024 415 V CB -0.446 31.338 31.823 -0.065 0.000 0.648 415 V HN 0.407 nan 8.190 nan 0.000 0.447 416 I N -0.609 119.990 120.570 0.048 0.000 2.179 416 I HA -0.255 3.915 4.170 0.000 0.000 0.242 416 I C 2.428 178.577 176.117 0.053 0.000 1.088 416 I CA 1.428 62.783 61.300 0.091 0.000 1.357 416 I CB -0.425 37.666 38.000 0.152 0.000 1.051 416 I HN 0.296 nan 8.210 nan 0.000 0.409 417 L N 0.586 121.796 121.223 -0.022 0.000 2.013 417 L HA -0.280 4.061 4.340 0.000 0.000 0.212 417 L C 2.360 179.118 176.870 -0.185 0.000 1.073 417 L CA 1.884 56.561 54.840 -0.272 0.000 0.753 417 L CB -0.887 40.693 42.059 -0.798 0.000 0.890 417 L HN 0.165 nan 8.230 nan 0.000 0.432 418 F N -0.159 119.638 119.950 -0.255 0.000 2.087 418 F HA -0.317 4.210 4.527 0.000 0.000 0.299 418 F C 2.260 177.902 175.800 -0.264 0.000 1.100 418 F CA 2.199 60.088 58.000 -0.184 0.000 1.226 418 F CB -0.150 38.688 39.000 -0.270 0.000 0.983 418 F HN 0.097 nan 8.300 nan 0.000 0.479 419 I N -1.035 119.597 120.570 0.103 0.000 2.226 419 I HA -0.353 3.817 4.170 0.000 0.000 0.245 419 I C 2.493 178.543 176.117 -0.113 0.000 1.100 419 I CA 1.098 62.394 61.300 -0.006 0.000 1.374 419 I CB -0.740 37.274 38.000 0.025 0.000 1.057 419 I HN 0.282 nan 8.210 nan 0.000 0.413 420 C N 0.625 119.872 119.300 -0.088 0.000 2.440 420 C HA -0.095 4.365 4.460 0.000 0.000 0.278 420 C C 2.707 177.586 174.990 -0.186 0.000 1.295 420 C CA 0.600 59.571 59.018 -0.077 0.000 1.738 420 C CB -0.899 26.852 27.740 0.018 0.000 1.987 420 C HN 0.449 nan 8.230 nan 0.000 0.492 421 L N 1.056 122.089 121.223 -0.317 0.000 2.156 421 L HA -0.053 4.287 4.340 0.000 0.000 0.208 421 L C 2.521 178.961 176.870 -0.716 0.000 1.095 421 L CA 1.893 56.441 54.840 -0.486 0.000 0.770 421 L CB -0.445 41.262 42.059 -0.586 0.000 0.914 421 L HN 0.489 nan 8.230 nan 0.000 0.439 422 S N -1.983 113.229 115.700 -0.813 0.000 2.524 422 S HA 0.247 4.717 4.470 0.000 0.000 0.222 422 S C 1.541 175.923 174.600 -0.362 0.000 1.040 422 S CA 0.432 58.083 58.200 -0.914 0.000 0.915 422 S CB 1.073 63.401 63.200 -1.453 0.000 0.831 422 S HN 0.425 nan 8.310 nan 0.000 0.492 423 G N 0.874 109.522 108.800 -0.253 0.000 2.179 423 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 423 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 423 G C -0.077 174.842 174.900 0.030 0.000 0.977 423 G CA 0.596 45.638 45.100 -0.097 0.000 0.641 423 G HN 1.235 nan 8.290 nan 0.000 0.533 424 Y N -0.868 119.403 120.300 -0.047 0.000 2.553 424 Y HA 0.826 5.376 4.550 0.000 0.000 0.347 424 Y C -2.847 173.144 175.900 0.152 0.000 1.019 424 Y CA -2.862 55.258 58.100 0.032 0.000 1.032 424 Y CB 1.457 39.931 38.460 0.024 0.000 1.284 424 Y HN 0.066 nan 8.280 nan 0.000 0.466 425 P HA 0.183 nan 4.420 nan 0.000 0.279 425 P C -2.366 174.772 177.300 -0.269 0.000 1.239 425 P CA -1.707 61.364 63.100 -0.049 0.000 0.789 425 P CB 1.816 33.548 31.700 0.054 0.000 0.933 426 P HA -0.030 nan 4.420 nan 0.000 0.217 426 P C -0.113 176.639 177.300 -0.914 0.000 1.151 426 P CA 1.269 63.476 63.100 -1.489 0.000 0.828 426 P CB 0.130 30.489 31.700 -2.234 0.000 0.788 427 F N -0.463 119.430 119.950 -0.095 0.000 2.493 427 F HA 0.593 5.120 4.527 0.000 0.000 0.329 427 F C 0.547 176.385 175.800 0.064 0.000 1.126 427 F CA -0.757 57.265 58.000 0.037 0.000 0.937 427 F CB 2.077 41.126 39.000 0.080 0.000 1.146 427 F HN -0.223 nan 8.300 nan 0.000 0.442 428 S N 1.419 117.263 115.700 0.239 0.000 2.565 428 S HA 0.275 4.745 4.470 0.000 0.000 0.274 428 S C -0.173 174.531 174.600 0.173 0.000 1.144 428 S CA -0.655 57.658 58.200 0.188 0.000 0.849 428 S CB 1.506 64.813 63.200 0.179 0.000 1.103 428 S HN 0.749 nan 8.310 nan 0.000 0.455 429 E N 1.009 121.302 120.200 0.155 0.000 2.385 429 E HA -0.012 4.338 4.350 0.000 0.000 0.194 429 E C 0.212 176.891 176.600 0.131 0.000 1.013 429 E CA -0.018 56.458 56.400 0.126 0.000 0.866 429 E CB -0.009 29.750 29.700 0.098 0.000 0.832 429 E HN 0.650 nan 8.360 nan 0.000 0.500 430 H N 1.736 120.843 119.070 0.060 0.000 2.975 430 H HA 0.075 4.632 4.556 0.000 0.000 0.303 430 H C 0.731 176.083 175.328 0.040 0.000 1.023 430 H CA 1.108 57.183 56.048 0.045 0.000 1.473 430 H CB 0.220 30.008 29.762 0.043 0.000 1.498 430 H HN 0.134 nan 8.280 nan 0.000 0.549 431 R N 1.795 122.128 120.500 -0.277 0.000 4.116 431 R HA -0.319 4.021 4.340 0.000 0.000 0.130 431 R C 1.157 177.429 176.300 -0.047 0.000 0.257 431 R CA 1.910 57.923 56.100 -0.146 0.000 0.634 431 R CB -1.797 28.508 30.300 0.007 0.000 1.002 431 R HN 0.918 nan 8.270 nan 0.000 0.556 432 T N -0.692 113.869 114.554 0.011 0.000 12.137 432 T HA -0.474 3.876 4.350 0.000 0.000 0.392 432 T C 1.206 175.916 174.700 0.017 0.000 1.476 432 T CA 4.397 66.517 62.100 0.033 0.000 2.238 432 T CB -1.194 67.716 68.868 0.069 0.000 2.663 432 T HN 1.552 nan 8.240 nan 0.000 0.680 433 Q N -0.655 119.156 119.800 0.018 0.000 5.088 433 Q HA -0.162 4.178 4.340 0.000 0.000 0.255 433 Q C 0.514 176.527 176.000 0.023 0.000 1.881 433 Q CA 2.153 57.965 55.803 0.015 0.000 0.685 433 Q CB -1.790 26.952 28.738 0.006 0.000 0.549 433 Q HN 1.953 nan 8.270 nan 0.000 0.884 434 V N 3.001 122.933 119.914 0.030 0.000 2.540 434 V HA 0.375 4.495 4.120 0.000 0.000 0.297 434 V C 0.410 176.530 176.094 0.044 0.000 1.024 434 V CA 0.788 63.108 62.300 0.035 0.000 1.105 434 V CB 0.671 32.520 31.823 0.043 0.000 0.938 434 V HN 0.661 nan 8.190 nan 0.000 0.482 435 S N 6.416 122.135 115.700 0.032 0.000 2.560 435 S HA 0.067 4.537 4.470 0.000 0.000 0.284 435 S C 1.129 175.756 174.600 0.044 0.000 1.327 435 S CA 0.185 58.404 58.200 0.033 0.000 1.055 435 S CB 0.786 63.995 63.200 0.016 0.000 0.868 435 S HN 0.902 nan 8.310 nan 0.000 0.506 436 L N 2.166 123.422 121.223 0.055 0.000 2.051 436 L HA -0.218 4.122 4.340 0.000 0.000 0.214 436 L C 2.834 179.712 176.870 0.013 0.000 1.076 436 L CA 2.217 57.099 54.840 0.069 0.000 0.758 436 L CB -0.434 41.668 42.059 0.072 0.000 0.890 436 L HN 0.969 nan 8.230 nan 0.000 0.433 437 K N -0.390 120.003 120.400 -0.012 0.000 2.032 437 K HA -0.242 4.078 4.320 0.000 0.000 0.209 437 K C 1.649 178.210 176.600 -0.065 0.000 1.048 437 K CA 2.067 58.321 56.287 -0.055 0.000 0.927 437 K CB -0.072 32.401 32.500 -0.045 0.000 0.712 437 K HN 0.309 nan 8.250 nan 0.000 0.441 438 D N 0.581 120.965 120.400 -0.026 0.000 2.144 438 D HA -0.128 4.512 4.640 0.000 0.000 0.200 438 D C 2.043 178.342 176.300 -0.002 0.000 0.978 438 D CA 1.051 55.040 54.000 -0.018 0.000 0.833 438 D CB -0.038 40.762 40.800 0.001 0.000 0.961 438 D HN 0.370 nan 8.370 nan 0.000 0.470 439 Q N -0.140 119.682 119.800 0.038 0.000 2.084 439 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 439 Q C 2.341 178.348 176.000 0.011 0.000 0.978 439 Q CA 0.834 56.713 55.803 0.126 0.000 0.844 439 Q CB 0.036 28.945 28.738 0.286 0.000 0.898 439 Q HN 0.327 nan 8.270 nan 0.000 0.426 440 I N 0.560 120.979 120.570 -0.252 0.000 2.193 440 I HA -0.243 3.927 4.170 0.000 0.000 0.240 440 I C 2.687 178.613 176.117 -0.318 0.000 1.084 440 I CA 1.597 62.552 61.300 -0.575 0.000 1.365 440 I CB -0.469 37.184 38.000 -0.579 0.000 1.064 440 I HN 0.314 nan 8.210 nan 0.000 0.410 441 T N -1.940 112.483 114.554 -0.217 0.000 2.915 441 T HA -0.136 4.214 4.350 0.000 0.000 0.269 441 T C 1.875 176.525 174.700 -0.083 0.000 1.071 441 T CA 1.344 63.343 62.100 -0.169 0.000 1.132 441 T CB -0.590 68.196 68.868 -0.136 0.000 0.878 441 T HN 0.429 nan 8.240 nan 0.000 0.479 442 S N 0.547 116.226 115.700 -0.035 0.000 2.496 442 S HA 0.370 4.840 4.470 0.000 0.000 0.224 442 S C 2.011 176.648 174.600 0.063 0.000 0.996 442 S CA 0.515 58.719 58.200 0.008 0.000 0.927 442 S CB -0.838 62.368 63.200 0.010 0.000 0.774 442 S HN 1.330 nan 8.310 nan 0.000 0.524 443 G N 1.014 109.900 108.800 0.143 0.000 2.179 443 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 443 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 443 G C -0.054 174.995 174.900 0.248 0.000 1.010 443 G CA 0.310 45.618 45.100 0.347 0.000 0.736 443 G HN 0.466 nan 8.290 nan 0.000 0.513 444 K N 1.055 121.563 120.400 0.179 0.000 2.187 444 K HA 0.418 4.738 4.320 0.000 0.000 0.242 444 K C 0.723 177.346 176.600 0.039 0.000 1.179 444 K CA -0.895 55.364 56.287 -0.048 0.000 1.097 444 K CB -0.785 31.704 32.500 -0.018 0.000 1.634 444 K HN 0.595 nan 8.250 nan 0.000 0.335 445 Y N -1.031 119.327 120.300 0.097 0.000 2.511 445 Y HA 0.176 4.726 4.550 0.000 0.000 0.347 445 Y C 0.601 176.466 175.900 -0.059 0.000 1.257 445 Y CA -1.341 56.549 58.100 -0.350 0.000 1.469 445 Y CB 0.216 38.251 38.460 -0.708 0.000 1.353 445 Y HN 0.289 nan 8.280 nan 0.000 0.617 446 N N 2.231 121.031 118.700 0.167 0.000 2.402 446 N HA 0.058 4.798 4.740 0.000 0.000 0.259 446 N C -1.789 174.118 175.510 0.662 0.000 1.167 446 N CA -0.290 52.964 53.050 0.341 0.000 0.949 446 N CB -0.579 38.091 38.487 0.305 0.000 1.212 446 N HN 0.607 nan 8.380 nan 0.000 0.493 447 F N 5.138 125.335 119.950 0.411 0.000 2.390 447 F HA 0.457 4.984 4.527 0.000 0.000 0.361 447 F C -0.265 175.732 175.800 0.327 0.000 1.124 447 F CA -0.936 57.304 58.000 0.400 0.000 1.149 447 F CB 0.372 39.499 39.000 0.211 0.000 1.160 447 F HN 0.346 nan 8.300 nan 0.000 0.501 448 I N 9.921 130.476 120.570 -0.025 0.000 2.307 448 I HA 0.220 4.390 4.170 0.000 0.000 0.287 448 I C -1.646 174.264 176.117 -0.346 0.000 1.054 448 I CA -1.835 59.371 61.300 -0.156 0.000 1.218 448 I CB 1.156 39.026 38.000 -0.218 0.000 1.398 448 I HN 0.489 nan 8.210 nan 0.000 0.475 449 P HA -0.216 nan 4.420 nan 0.000 0.216 449 P C 1.166 178.426 177.300 -0.066 0.000 1.154 449 P CA 1.480 64.486 63.100 -0.157 0.000 0.865 449 P CB 0.279 32.033 31.700 0.090 0.000 0.789 450 E N -0.976 119.183 120.200 -0.067 0.000 2.118 450 E HA -0.136 4.214 4.350 0.000 0.000 0.195 450 E C 1.870 178.415 176.600 -0.093 0.000 0.992 450 E CA 1.125 57.488 56.400 -0.062 0.000 0.804 450 E CB -0.536 29.124 29.700 -0.067 0.000 0.741 450 E HN 0.083 nan 8.360 nan 0.000 0.458 451 V N -0.848 118.983 119.914 -0.138 0.000 2.446 451 V HA -0.144 3.976 4.120 0.000 0.000 0.244 451 V C 1.441 177.337 176.094 -0.331 0.000 1.039 451 V CA 1.266 63.430 62.300 -0.227 0.000 1.045 451 V CB -0.379 31.314 31.823 -0.218 0.000 0.681 451 V HN 0.396 nan 8.190 nan 0.000 0.459 452 W N 0.161 121.310 121.300 -0.252 0.000 2.678 452 W HA 0.186 4.847 4.660 0.000 0.000 0.256 452 W C 2.476 178.928 176.519 -0.112 0.000 1.280 452 W CA 0.805 58.014 57.345 -0.227 0.000 1.345 452 W CB -0.407 28.862 29.460 -0.318 0.000 1.118 452 W HN 0.172 nan 8.180 nan 0.000 0.629 453 A N 0.622 123.491 122.820 0.083 0.000 1.986 453 A HA -0.273 4.047 4.320 0.000 0.000 0.220 453 A C 1.651 179.246 177.584 0.019 0.000 1.171 453 A CA 1.976 54.048 52.037 0.059 0.000 0.640 453 A CB -0.621 18.397 19.000 0.030 0.000 0.811 453 A HN 0.359 nan 8.150 nan 0.000 0.451 454 E N -1.110 119.069 120.200 -0.036 0.000 2.482 454 E HA 0.123 4.473 4.350 0.000 0.000 0.196 454 E C -0.382 176.186 176.600 -0.053 0.000 1.047 454 E CA 0.002 56.368 56.400 -0.056 0.000 0.869 454 E CB 0.180 29.820 29.700 -0.100 0.000 0.836 454 E HN 0.351 nan 8.360 nan 0.000 0.520 455 V N 1.381 121.276 119.914 -0.031 0.000 2.513 455 V HA 0.143 4.263 4.120 0.000 0.000 0.299 455 V C 0.197 176.321 176.094 0.051 0.000 1.035 455 V CA -0.895 61.396 62.300 -0.015 0.000 0.889 455 V CB 1.805 33.583 31.823 -0.076 0.000 0.988 455 V HN 0.193 nan 8.190 nan 0.000 0.440 456 S N 2.978 118.706 115.700 0.048 0.000 2.569 456 S HA 0.071 4.542 4.470 0.000 0.000 0.274 456 S C 0.911 175.524 174.600 0.022 0.000 1.353 456 S CA 0.109 58.344 58.200 0.059 0.000 1.023 456 S CB 0.479 63.752 63.200 0.121 0.000 0.876 456 S HN 0.773 nan 8.310 nan 0.000 0.540 457 E N 1.456 121.674 120.200 0.029 0.000 2.110 457 E HA -0.149 4.201 4.350 0.000 0.000 0.193 457 E C 2.018 178.601 176.600 -0.029 0.000 0.988 457 E CA 1.166 57.566 56.400 -0.001 0.000 0.804 457 E CB -0.139 29.570 29.700 0.015 0.000 0.745 457 E HN 0.687 nan 8.360 nan 0.000 0.458 458 K N 0.437 120.855 120.400 0.030 0.000 2.032 458 K HA -0.173 4.147 4.320 0.000 0.000 0.209 458 K C 2.142 178.620 176.600 -0.202 0.000 1.048 458 K CA 1.264 57.612 56.287 0.102 0.000 0.927 458 K CB -0.142 32.536 32.500 0.296 0.000 0.712 458 K HN 0.044 nan 8.250 nan 0.000 0.441 459 A N 1.122 123.594 122.820 -0.579 0.000 1.877 459 A HA -0.164 4.156 4.320 0.000 0.000 0.216 459 A C 2.068 179.209 177.584 -0.738 0.000 1.186 459 A CA 1.277 52.563 52.037 -1.252 0.000 0.620 459 A CB -0.565 17.759 19.000 -1.127 0.000 0.822 459 A HN 0.274 nan 8.150 nan 0.000 0.443 460 L N 0.433 121.410 121.223 -0.410 0.000 2.046 460 L HA -0.147 4.194 4.340 0.000 0.000 0.208 460 L C 1.897 178.509 176.870 -0.430 0.000 1.077 460 L CA 2.790 57.371 54.840 -0.432 0.000 0.747 460 L CB -0.809 41.036 42.059 -0.356 0.000 0.896 460 L HN 0.537 nan 8.230 nan 0.000 0.432 461 D N -1.120 119.101 120.400 -0.298 0.000 2.133 461 D HA -0.269 4.371 4.640 0.000 0.000 0.195 461 D C 2.139 178.223 176.300 -0.362 0.000 0.997 461 D CA 1.547 55.421 54.000 -0.210 0.000 0.840 461 D CB -0.107 40.706 40.800 0.022 0.000 0.947 461 D HN 0.310 nan 8.370 nan 0.000 0.452 462 L N -0.015 120.831 121.223 -0.628 0.000 2.017 462 L HA -0.098 4.242 4.340 0.000 0.000 0.208 462 L C 2.276 178.833 176.870 -0.522 0.000 1.073 462 L CA 1.294 55.660 54.840 -0.791 0.000 0.745 462 L CB -0.723 40.805 42.059 -0.885 0.000 0.894 462 L HN 0.055 nan 8.230 nan 0.000 0.432 463 V N 0.133 119.733 119.914 -0.524 0.000 2.250 463 V HA -0.410 3.710 4.120 0.000 0.000 0.250 463 V C 2.650 178.512 176.094 -0.386 0.000 1.060 463 V CA 2.383 64.416 62.300 -0.444 0.000 1.030 463 V CB -0.788 30.735 31.823 -0.501 0.000 0.643 463 V HN 0.494 nan 8.190 nan 0.000 0.445 464 K N -0.269 119.897 120.400 -0.391 0.000 2.103 464 K HA -0.224 4.096 4.320 0.000 0.000 0.207 464 K C 2.182 178.658 176.600 -0.206 0.000 1.048 464 K CA 1.600 57.734 56.287 -0.254 0.000 0.930 464 K CB -0.232 32.137 32.500 -0.218 0.000 0.716 464 K HN 0.427 nan 8.250 nan 0.000 0.444 465 K N 0.461 120.653 120.400 -0.347 0.000 2.366 465 K HA 0.020 4.340 4.320 0.000 0.000 0.198 465 K C 1.808 178.279 176.600 -0.214 0.000 1.044 465 K CA 0.512 56.523 56.287 -0.460 0.000 0.973 465 K CB 0.203 31.969 32.500 -1.222 0.000 0.767 465 K HN 0.067 nan 8.250 nan 0.000 0.475 466 L N 0.124 121.259 121.223 -0.147 0.000 2.354 466 L HA 0.057 4.397 4.340 0.000 0.000 0.212 466 L C 1.066 177.930 176.870 -0.010 0.000 1.091 466 L CA 0.372 55.219 54.840 0.011 0.000 0.828 466 L CB 0.205 42.269 42.059 0.009 0.000 0.973 466 L HN 0.082 nan 8.230 nan 0.000 0.461 467 L N 0.693 121.839 121.223 -0.128 0.000 2.928 467 L HA 0.193 4.533 4.340 0.000 0.000 0.236 467 L C -0.296 176.722 176.870 0.247 0.000 1.290 467 L CA -0.412 54.291 54.840 -0.228 0.000 1.099 467 L CB 0.265 42.132 42.059 -0.320 0.000 1.437 467 L HN -0.069 nan 8.230 nan 0.000 0.493 468 V N 0.508 120.610 119.914 0.314 0.000 2.498 468 V HA 0.002 4.122 4.120 0.000 0.000 0.279 468 V C 1.399 177.729 176.094 0.393 0.000 1.048 468 V CA -0.037 62.444 62.300 0.302 0.000 0.967 468 V CB 1.800 33.740 31.823 0.195 0.000 0.988 468 V HN 0.303 nan 8.190 nan 0.000 0.473 469 V N 1.274 121.349 119.914 0.269 0.000 2.453 469 V HA -0.007 4.114 4.120 0.000 0.000 0.247 469 V C 1.047 177.156 176.094 0.025 0.000 1.048 469 V CA 1.135 63.501 62.300 0.109 0.000 1.049 469 V CB -0.345 31.497 31.823 0.033 0.000 0.672 469 V HN 0.824 nan 8.190 nan 0.000 0.457 470 D N 2.609 123.039 120.400 0.051 0.000 2.346 470 D HA 0.162 4.802 4.640 0.000 0.000 0.260 470 D C -1.249 175.077 176.300 0.044 0.000 1.252 470 D CA -2.214 51.795 54.000 0.016 0.000 0.895 470 D CB 1.550 42.356 40.800 0.010 0.000 1.097 470 D HN 0.289 nan 8.370 nan 0.000 0.489 471 P HA -0.100 nan 4.420 nan 0.000 0.223 471 P C 0.722 178.067 177.300 0.075 0.000 1.151 471 P CA 0.881 64.028 63.100 0.078 0.000 0.787 471 P CB 0.344 32.080 31.700 0.059 0.000 0.788 472 K N -0.226 120.087 120.400 -0.145 0.000 2.228 472 K HA 0.121 4.441 4.320 0.000 0.000 0.202 472 K C 2.055 178.656 176.600 0.000 0.000 1.051 472 K CA 1.099 57.198 56.287 -0.314 0.000 0.960 472 K CB -0.195 31.976 32.500 -0.548 0.000 0.743 472 K HN 0.049 nan 8.250 nan 0.000 0.458 473 A N 1.406 124.257 122.820 0.051 0.000 2.147 473 A HA 0.023 4.343 4.320 0.000 0.000 0.211 473 A C 1.020 178.732 177.584 0.214 0.000 1.160 473 A CA -0.108 52.002 52.037 0.121 0.000 0.781 473 A CB -0.085 18.970 19.000 0.092 0.000 0.842 473 A HN 0.096 nan 8.150 nan 0.000 0.475 474 R N -0.360 120.279 120.500 0.231 0.000 2.585 474 R HA 0.153 4.493 4.340 0.000 0.000 0.275 474 R C -0.839 175.699 176.300 0.397 0.000 1.018 474 R CA -0.198 56.083 56.100 0.302 0.000 1.072 474 R CB -0.123 30.357 30.300 0.300 0.000 0.953 474 R HN 0.189 nan 8.270 nan 0.000 0.419 475 F N 2.550 122.596 119.950 0.159 0.000 2.607 475 F HA -0.022 4.505 4.527 0.000 0.000 0.374 475 F C 1.073 176.972 175.800 0.166 0.000 1.104 475 F CA 0.455 58.548 58.000 0.155 0.000 1.296 475 F CB 0.389 39.478 39.000 0.149 0.000 1.085 475 F HN 0.600 nan 8.300 nan 0.000 0.584 476 T N -1.036 113.611 114.554 0.155 0.000 2.847 476 T HA 0.242 4.593 4.350 0.000 0.000 0.279 476 T C 1.379 176.150 174.700 0.119 0.000 0.984 476 T CA -0.014 62.164 62.100 0.130 0.000 0.988 476 T CB 1.073 69.972 68.868 0.051 0.000 1.040 476 T HN 0.673 nan 8.240 nan 0.000 0.528 477 T N -1.078 113.546 114.554 0.117 0.000 2.788 477 T HA -0.137 4.213 4.350 0.000 0.000 0.268 477 T C 1.508 176.231 174.700 0.038 0.000 1.044 477 T CA 1.403 63.541 62.100 0.062 0.000 1.139 477 T CB -0.667 68.188 68.868 -0.021 0.000 0.867 477 T HN 0.682 nan 8.240 nan 0.000 0.454 478 E N 1.622 121.830 120.200 0.014 0.000 2.058 478 E HA -0.098 4.252 4.350 0.000 0.000 0.194 478 E C 2.350 178.922 176.600 -0.046 0.000 0.997 478 E CA 1.582 57.977 56.400 -0.008 0.000 0.801 478 E CB -0.315 29.373 29.700 -0.020 0.000 0.746 478 E HN 0.724 nan 8.360 nan 0.000 0.450 479 E N -0.018 120.081 120.200 -0.168 0.000 2.106 479 E HA -0.111 4.239 4.350 0.000 0.000 0.192 479 E C 2.021 178.518 176.600 -0.170 0.000 0.984 479 E CA 0.830 56.965 56.400 -0.442 0.000 0.806 479 E CB -0.133 28.859 29.700 -1.179 0.000 0.750 479 E HN 0.274 nan 8.360 nan 0.000 0.458 480 A N 1.068 123.973 122.820 0.141 0.000 1.933 480 A HA -0.136 4.185 4.320 0.000 0.000 0.218 480 A C 2.128 179.933 177.584 0.369 0.000 1.175 480 A CA 0.967 53.279 52.037 0.459 0.000 0.628 480 A CB -0.508 18.763 19.000 0.451 0.000 0.814 480 A HN 0.139 nan 8.150 nan 0.000 0.444 481 L N -1.123 120.232 121.223 0.220 0.000 2.291 481 L HA -0.073 4.267 4.340 0.000 0.000 0.214 481 L C 2.380 179.371 176.870 0.202 0.000 1.120 481 L CA 0.798 55.764 54.840 0.210 0.000 0.799 481 L CB -0.217 41.922 42.059 0.134 0.000 0.925 481 L HN 0.317 nan 8.230 nan 0.000 0.446 482 R N -1.856 118.747 120.500 0.172 0.000 2.317 482 R HA 0.057 4.397 4.340 0.000 0.000 0.208 482 R C 0.548 176.967 176.300 0.198 0.000 0.914 482 R CA -0.182 56.000 56.100 0.137 0.000 1.060 482 R CB -0.096 30.239 30.300 0.060 0.000 1.015 482 R HN 0.273 nan 8.270 nan 0.000 0.498 483 H N 2.077 121.294 119.070 0.245 0.000 2.815 483 H HA 0.034 4.590 4.556 0.000 0.000 0.350 483 H C -1.707 173.764 175.328 0.239 0.000 1.080 483 H CA -1.452 54.780 56.048 0.307 0.000 1.433 483 H CB 1.605 31.620 29.762 0.422 0.000 1.432 483 H HN -0.205 nan 8.280 nan 0.000 0.592 484 P HA -0.199 nan 4.420 nan 0.000 0.218 484 P C 1.284 178.756 177.300 0.286 0.000 1.150 484 P CA 1.340 64.473 63.100 0.055 0.000 0.841 484 P CB -0.164 31.498 31.700 -0.062 0.000 0.784 485 W N -0.132 121.386 121.300 0.363 0.000 2.350 485 W HA -0.106 4.554 4.660 0.000 0.000 0.289 485 W C 1.605 178.212 176.519 0.147 0.000 1.215 485 W CA 1.361 58.848 57.345 0.237 0.000 1.236 485 W CB -0.832 28.756 29.460 0.214 0.000 1.130 485 W HN -0.127 nan 8.180 nan 0.000 0.541 486 L N 0.545 121.895 121.223 0.211 0.000 2.592 486 L HA 0.058 4.399 4.340 0.000 0.000 0.227 486 L C 0.945 177.769 176.870 -0.075 0.000 1.127 486 L CA 0.249 55.083 54.840 -0.009 0.000 0.884 486 L CB -0.452 41.714 42.059 0.178 0.000 1.065 486 L HN -0.292 nan 8.230 nan 0.000 0.457 487 Q N 1.220 121.015 119.800 -0.008 0.000 2.837 487 Q HA 0.150 4.490 4.340 0.000 0.000 0.235 487 Q C -0.698 175.255 176.000 -0.079 0.000 1.348 487 Q CA 0.302 56.086 55.803 -0.032 0.000 0.990 487 Q CB -0.132 28.613 28.738 0.012 0.000 1.570 487 Q HN 0.059 nan 8.270 nan 0.000 0.575 488 D N 1.232 121.542 120.400 -0.150 0.000 2.386 488 D HA 0.094 4.734 4.640 0.000 0.000 0.247 488 D C 0.279 176.478 176.300 -0.168 0.000 1.336 488 D CA -0.266 53.634 54.000 -0.167 0.000 0.976 488 D CB 1.030 41.677 40.800 -0.255 0.000 1.257 488 D HN -0.014 nan 8.370 nan 0.000 0.570 489 E N 1.783 121.921 120.200 -0.105 0.000 2.150 489 E HA -0.109 4.241 4.350 0.000 0.000 0.193 489 E C 0.801 177.357 176.600 -0.074 0.000 0.985 489 E CA 0.809 57.160 56.400 -0.080 0.000 0.814 489 E CB 0.380 30.053 29.700 -0.045 0.000 0.752 489 E HN 0.531 nan 8.360 nan 0.000 0.466 490 D N 0.068 120.422 120.400 -0.076 0.000 2.092 490 D HA -0.178 4.463 4.640 0.000 0.000 0.193 490 D C 1.822 178.078 176.300 -0.074 0.000 0.994 490 D CA 0.910 54.871 54.000 -0.064 0.000 0.828 490 D CB -0.300 40.461 40.800 -0.064 0.000 0.963 490 D HN 0.146 nan 8.370 nan 0.000 0.450 491 M N 0.825 120.348 119.600 -0.127 0.000 2.080 491 M HA -0.178 4.302 4.480 0.000 0.000 0.260 491 M C 1.565 177.796 176.300 -0.114 0.000 1.068 491 M CA 1.647 56.858 55.300 -0.148 0.000 1.109 491 M CB -0.291 32.152 32.600 -0.262 0.000 1.342 491 M HN -0.094 nan 8.290 nan 0.000 0.405 492 K N -0.651 119.642 120.400 -0.178 0.000 2.097 492 K HA -0.160 4.160 4.320 0.000 0.000 0.205 492 K C 2.197 178.848 176.600 0.085 0.000 1.050 492 K CA 1.276 57.507 56.287 -0.093 0.000 0.938 492 K CB -0.235 32.171 32.500 -0.157 0.000 0.718 492 K HN 0.359 nan 8.250 nan 0.000 0.442 493 R N 1.485 121.998 120.500 0.021 0.000 2.096 493 R HA -0.166 4.174 4.340 0.000 0.000 0.235 493 R C 2.174 178.494 176.300 0.034 0.000 1.127 493 R CA 1.587 57.702 56.100 0.024 0.000 0.968 493 R CB 0.023 30.322 30.300 -0.002 0.000 0.861 493 R HN -0.106 nan 8.270 nan 0.000 0.440 494 K N -0.129 120.297 120.400 0.044 0.000 2.097 494 K HA -0.156 4.164 4.320 0.000 0.000 0.206 494 K C 1.665 178.334 176.600 0.114 0.000 1.049 494 K CA 1.512 57.834 56.287 0.058 0.000 0.933 494 K CB -0.426 32.103 32.500 0.048 0.000 0.717 494 K HN 0.220 nan 8.250 nan 0.000 0.442 495 F N 0.983 120.961 119.950 0.046 0.000 2.075 495 F HA -0.225 4.302 4.527 0.000 0.000 0.297 495 F C 2.040 177.882 175.800 0.069 0.000 1.113 495 F CA 1.380 59.440 58.000 0.100 0.000 1.218 495 F CB -0.110 39.024 39.000 0.224 0.000 0.984 495 F HN 0.055 nan 8.300 nan 0.000 0.472 496 Q N 0.549 120.236 119.800 -0.188 0.000 2.135 496 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 496 Q C 1.818 177.696 176.000 -0.204 0.000 0.981 496 Q CA 1.761 57.407 55.803 -0.261 0.000 0.856 496 Q CB -0.756 27.946 28.738 -0.060 0.000 0.902 496 Q HN 0.504 nan 8.270 nan 0.000 0.425 497 D N 0.531 120.865 120.400 -0.110 0.000 2.104 497 D HA -0.113 4.527 4.640 0.000 0.000 0.194 497 D C 2.139 178.379 176.300 -0.100 0.000 0.994 497 D CA 0.826 54.779 54.000 -0.079 0.000 0.830 497 D CB -0.256 40.523 40.800 -0.034 0.000 0.959 497 D HN 0.191 nan 8.370 nan 0.000 0.452 498 L N 0.143 121.300 121.223 -0.110 0.000 2.083 498 L HA -0.129 4.211 4.340 0.000 0.000 0.209 498 L C 2.577 179.347 176.870 -0.166 0.000 1.083 498 L CA 0.487 55.268 54.840 -0.097 0.000 0.752 498 L CB -0.286 41.758 42.059 -0.024 0.000 0.899 498 L HN 0.074 nan 8.230 nan 0.000 0.433 499 L N -0.393 120.640 121.223 -0.317 0.000 2.017 499 L HA -0.217 4.123 4.340 0.000 0.000 0.208 499 L C 2.929 179.690 176.870 -0.182 0.000 1.073 499 L CA 1.787 56.439 54.840 -0.312 0.000 0.745 499 L CB -0.393 41.379 42.059 -0.479 0.000 0.894 499 L HN 0.439 nan 8.230 nan 0.000 0.432 500 S N -1.024 114.582 115.700 -0.156 0.000 2.383 500 S HA -0.213 4.257 4.470 0.000 0.000 0.227 500 S C 1.671 176.227 174.600 -0.073 0.000 1.026 500 S CA 1.085 59.225 58.200 -0.100 0.000 0.981 500 S CB -0.411 62.739 63.200 -0.083 0.000 0.818 500 S HN 0.433 nan 8.310 nan 0.000 0.472 501 E N 0.863 121.021 120.200 -0.069 0.000 2.130 501 E HA -0.195 4.155 4.350 0.000 0.000 0.196 501 E C 2.147 178.722 176.600 -0.042 0.000 0.998 501 E CA 1.423 57.795 56.400 -0.046 0.000 0.806 501 E CB -0.146 29.532 29.700 -0.037 0.000 0.738 501 E HN 0.461 nan 8.360 nan 0.000 0.459 502 E N 0.665 120.832 120.200 -0.055 0.000 2.107 502 E HA -0.055 4.295 4.350 0.000 0.000 0.191 502 E C 0.409 176.984 176.600 -0.042 0.000 0.982 502 E CA 0.639 57.011 56.400 -0.046 0.000 0.809 502 E CB 0.038 29.702 29.700 -0.060 0.000 0.756 502 E HN 0.042 nan 8.360 nan 0.000 0.459 503 N N 1.634 120.303 118.700 -0.052 0.000 3.052 503 N HA 0.113 4.853 4.740 0.000 0.000 0.302 503 N C -0.723 174.766 175.510 -0.035 0.000 1.332 503 N CA 0.126 53.147 53.050 -0.048 0.000 1.129 503 N CB 0.326 38.776 38.487 -0.062 0.000 1.436 503 N HN 0.212 nan 8.380 nan 0.000 0.536 504 E N 0.000 120.184 120.200 -0.027 0.000 2.725 504 E HA 0.000 4.350 4.350 0.000 0.000 0.291 504 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 504 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 504 E HN 0.000 nan 8.360 nan 0.000 0.440