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 2zk1_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI KFKHITPLQE QSKEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 203 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 203 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 204 L N 3.046 124.268 121.223 -0.002 0.000 2.617 204 L HA 0.654 4.994 4.340 -0.000 0.000 0.282 204 L C 0.658 177.528 176.870 -0.000 0.000 1.174 204 L CA 0.709 55.548 54.840 -0.002 0.000 1.016 204 L CB -2.181 39.879 42.059 0.000 0.000 1.337 204 L HN 1.465 nan 8.230 nan 0.000 0.460 205 N N 2.705 121.405 118.700 -0.001 0.000 2.381 205 N HA 0.523 5.263 4.740 -0.000 0.000 0.241 205 N C -0.173 175.338 175.510 0.002 0.000 1.279 205 N CA -0.388 52.662 53.050 0.000 0.000 0.896 205 N CB -0.687 37.800 38.487 -0.001 0.000 1.118 205 N HN 0.723 nan 8.380 nan 0.000 0.438 206 P HA -0.284 nan 4.420 nan 0.000 0.215 206 P C 1.364 178.667 177.300 0.005 0.000 1.163 206 P CA 2.231 65.333 63.100 0.004 0.000 0.894 206 P CB -0.337 31.366 31.700 0.004 0.000 0.791 207 E N 0.323 120.525 120.200 0.004 0.000 2.118 207 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 207 E C 2.216 178.819 176.600 0.004 0.000 0.992 207 E CA 2.365 58.768 56.400 0.005 0.000 0.804 207 E CB -1.121 28.582 29.700 0.004 0.000 0.741 207 E HN 0.539 nan 8.360 nan 0.000 0.458 208 S N 1.742 117.443 115.700 0.001 0.000 2.371 208 S HA 0.070 4.539 4.470 -0.000 0.000 0.224 208 S C 2.412 177.014 174.600 0.004 0.000 1.029 208 S CA 0.882 59.081 58.200 -0.002 0.000 0.978 208 S CB -0.410 62.786 63.200 -0.007 0.000 0.833 208 S HN 0.421 nan 8.310 nan 0.000 0.466 209 A N 1.944 124.767 122.820 0.006 0.000 2.024 209 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 209 A C 2.020 179.614 177.584 0.016 0.000 1.164 209 A CA 1.790 53.834 52.037 0.010 0.000 0.643 209 A CB -0.951 18.055 19.000 0.009 0.000 0.806 209 A HN 0.549 nan 8.150 nan 0.000 0.451 210 D N -0.236 120.173 120.400 0.014 0.000 2.178 210 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 210 D C 1.798 178.113 176.300 0.026 0.000 0.974 210 D CA 0.896 54.907 54.000 0.018 0.000 0.841 210 D CB -0.059 40.750 40.800 0.015 0.000 0.953 210 D HN 0.484 nan 8.370 nan 0.000 0.478 211 L N -0.040 121.197 121.223 0.023 0.000 2.209 211 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 211 L C 2.519 179.411 176.870 0.036 0.000 1.094 211 L CA 0.283 55.139 54.840 0.027 0.000 0.790 211 L CB -0.109 41.957 42.059 0.011 0.000 0.932 211 L HN -0.166 nan 8.230 nan 0.000 0.447 212 R N 0.455 120.973 120.500 0.030 0.000 2.120 212 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 212 R C 2.281 178.618 176.300 0.061 0.000 1.123 212 R CA 1.336 57.459 56.100 0.038 0.000 0.975 212 R CB -0.899 29.418 30.300 0.028 0.000 0.866 212 R HN 0.338 nan 8.270 nan 0.000 0.446 213 A N 1.267 124.123 122.820 0.059 0.000 1.883 213 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 213 A C 2.212 179.866 177.584 0.116 0.000 1.186 213 A CA 1.259 53.340 52.037 0.074 0.000 0.624 213 A CB -0.609 18.421 19.000 0.050 0.000 0.822 213 A HN 0.220 nan 8.150 nan 0.000 0.444 214 L N -0.169 121.119 121.223 0.109 0.000 2.012 214 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 214 L C 2.742 179.700 176.870 0.148 0.000 1.073 214 L CA 2.326 57.254 54.840 0.147 0.000 0.748 214 L CB -0.866 41.257 42.059 0.106 0.000 0.891 214 L HN 0.373 nan 8.230 nan 0.000 0.431 215 A N -0.725 122.160 122.820 0.109 0.000 1.883 215 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 215 A C 2.346 180.023 177.584 0.154 0.000 1.186 215 A CA 2.222 54.320 52.037 0.102 0.000 0.624 215 A CB -0.577 18.461 19.000 0.062 0.000 0.822 215 A HN 0.515 nan 8.150 nan 0.000 0.444 216 K N -1.606 118.894 120.400 0.167 0.000 2.211 216 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 216 K C 1.984 178.722 176.600 0.230 0.000 1.050 216 K CA 1.324 57.738 56.287 0.211 0.000 0.945 216 K CB -0.198 32.398 32.500 0.160 0.000 0.732 216 K HN 0.763 nan 8.250 nan 0.000 0.451 217 H N 0.480 119.620 119.070 0.117 0.000 2.436 217 H HA 0.072 4.628 4.556 -0.000 0.000 0.294 217 H C 1.527 176.935 175.328 0.133 0.000 1.048 217 H CA 1.168 57.273 56.048 0.096 0.000 1.353 217 H CB 0.053 29.852 29.762 0.062 0.000 1.414 217 H HN 0.038 nan 8.280 nan 0.000 0.536 218 L N -0.909 120.263 121.223 -0.085 0.000 2.162 218 L HA -0.084 4.255 4.340 -0.000 0.000 0.205 218 L C 2.112 179.143 176.870 0.268 0.000 1.086 218 L CA 0.808 55.629 54.840 -0.032 0.000 0.778 218 L CB -0.508 41.597 42.059 0.077 0.000 0.928 218 L HN 0.266 nan 8.230 nan 0.000 0.446 219 Y N 1.288 121.651 120.300 0.105 0.000 2.224 219 Y HA -0.304 4.246 4.550 -0.000 0.000 0.289 219 Y C 2.171 178.199 175.900 0.214 0.000 1.146 219 Y CA 1.728 59.908 58.100 0.133 0.000 1.182 219 Y CB -0.442 38.061 38.460 0.072 0.000 0.983 219 Y HN 0.274 nan 8.280 nan 0.000 0.524 220 D N -0.947 119.501 120.400 0.080 0.000 2.117 220 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 220 D C 2.051 178.386 176.300 0.058 0.000 0.982 220 D CA 1.842 55.831 54.000 -0.018 0.000 0.828 220 D CB -0.037 40.800 40.800 0.061 0.000 0.967 220 D HN 0.329 nan 8.370 nan 0.000 0.464 221 S N -1.069 114.699 115.700 0.113 0.000 2.406 221 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 221 S C 1.643 176.421 174.600 0.297 0.000 1.020 221 S CA 0.540 58.821 58.200 0.136 0.000 0.965 221 S CB -0.546 62.654 63.200 0.001 0.000 0.798 221 S HN 0.436 nan 8.310 nan 0.000 0.488 222 Y N 2.485 122.966 120.300 0.303 0.000 2.089 222 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 222 Y C 1.932 177.951 175.900 0.199 0.000 1.139 222 Y CA 1.247 59.504 58.100 0.262 0.000 1.123 222 Y CB -0.579 38.024 38.460 0.238 0.000 0.980 222 Y HN 0.119 nan 8.280 nan 0.000 0.493 223 I N 0.603 121.276 120.570 0.172 0.000 2.118 223 I HA -0.389 3.781 4.170 -0.000 0.000 0.241 223 I C 2.307 178.376 176.117 -0.080 0.000 1.070 223 I CA 2.020 63.311 61.300 -0.015 0.000 1.327 223 I CB -0.473 37.478 38.000 -0.083 0.000 1.034 223 I HN 0.227 nan 8.210 nan 0.000 0.405 224 K N 0.113 120.478 120.400 -0.058 0.000 2.360 224 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 224 K C 1.851 178.359 176.600 -0.152 0.000 1.046 224 K CA 1.318 57.558 56.287 -0.078 0.000 0.940 224 K CB -0.075 32.402 32.500 -0.040 0.000 0.748 224 K HN 0.266 nan 8.250 nan 0.000 0.465 225 S N -0.381 115.154 115.700 -0.274 0.000 2.505 225 S HA 0.172 4.642 4.470 -0.000 0.000 0.216 225 S C -0.264 173.831 174.600 -0.841 0.000 1.018 225 S CA -0.162 57.713 58.200 -0.541 0.000 0.911 225 S CB 0.354 63.159 63.200 -0.659 0.000 0.818 225 S HN 0.049 nan 8.310 nan 0.000 0.497 226 F N 1.623 121.424 119.950 -0.247 0.000 2.434 226 F HA 0.437 4.964 4.527 -0.000 0.000 0.355 226 F C -2.060 173.612 175.800 -0.214 0.000 1.115 226 F CA -2.439 55.390 58.000 -0.285 0.000 1.010 226 F CB 1.156 39.852 39.000 -0.506 0.000 1.234 226 F HN -0.126 nan 8.300 nan 0.000 0.439 227 P HA -0.185 nan 4.420 nan 0.000 0.213 227 P C 0.382 177.687 177.300 0.007 0.000 1.170 227 P CA 0.940 64.035 63.100 -0.009 0.000 0.898 227 P CB 0.293 31.989 31.700 -0.006 0.000 0.787 228 L N 1.305 122.540 121.223 0.020 0.000 2.404 228 L HA 0.188 4.528 4.340 -0.000 0.000 0.277 228 L C 0.459 177.337 176.870 0.014 0.000 1.184 228 L CA -0.270 54.584 54.840 0.022 0.000 1.013 228 L CB -1.287 40.788 42.059 0.026 0.000 1.318 228 L HN 0.010 nan 8.230 nan 0.000 0.435 229 T N 0.113 114.684 114.554 0.028 0.000 2.726 229 T HA 0.115 4.465 4.350 -0.000 0.000 0.294 229 T C 1.097 175.855 174.700 0.097 0.000 1.013 229 T CA -0.122 62.016 62.100 0.063 0.000 0.996 229 T CB 0.696 69.647 68.868 0.139 0.000 1.016 229 T HN 0.606 nan 8.240 nan 0.000 0.529 230 K N -0.105 120.384 120.400 0.148 0.000 2.217 230 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 230 K C 2.367 179.026 176.600 0.098 0.000 1.051 230 K CA 0.834 57.191 56.287 0.117 0.000 0.952 230 K CB -0.699 31.873 32.500 0.120 0.000 0.736 230 K HN 0.698 nan 8.250 nan 0.000 0.453 231 A N 1.766 124.654 122.820 0.114 0.000 1.873 231 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 231 A C 2.032 179.659 177.584 0.073 0.000 1.186 231 A CA 1.694 53.785 52.037 0.090 0.000 0.616 231 A CB -0.437 18.631 19.000 0.112 0.000 0.823 231 A HN 0.360 nan 8.150 nan 0.000 0.442 232 K N -0.251 120.194 120.400 0.075 0.000 2.002 232 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 232 K C 2.177 178.812 176.600 0.057 0.000 1.048 232 K CA 1.348 57.670 56.287 0.058 0.000 0.930 232 K CB -0.422 32.110 32.500 0.053 0.000 0.714 232 K HN 0.303 nan 8.250 nan 0.000 0.438 233 A N 1.685 124.545 122.820 0.066 0.000 1.917 233 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 233 A C 2.078 179.704 177.584 0.070 0.000 1.182 233 A CA 1.635 53.718 52.037 0.075 0.000 0.633 233 A CB -0.533 18.519 19.000 0.086 0.000 0.819 233 A HN 0.284 nan 8.150 nan 0.000 0.448 234 R N -0.506 120.031 120.500 0.061 0.000 2.115 234 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 234 R C 2.238 178.556 176.300 0.030 0.000 1.100 234 R CA 1.222 57.350 56.100 0.047 0.000 0.980 234 R CB -1.425 28.899 30.300 0.041 0.000 0.875 234 R HN 0.527 nan 8.270 nan 0.000 0.445 235 A N 0.716 123.555 122.820 0.032 0.000 2.121 235 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 235 A C 2.099 179.691 177.584 0.014 0.000 1.154 235 A CA 0.838 52.888 52.037 0.021 0.000 0.679 235 A CB -0.332 18.684 19.000 0.026 0.000 0.795 235 A HN 0.166 nan 8.150 nan 0.000 0.458 236 I N -1.170 119.413 120.570 0.022 0.000 2.512 236 I HA -0.080 4.089 4.170 -0.000 0.000 0.247 236 I C 2.169 178.276 176.117 -0.017 0.000 1.094 236 I CA 0.565 61.873 61.300 0.013 0.000 1.427 236 I CB -0.363 37.660 38.000 0.038 0.000 1.149 236 I HN 0.216 nan 8.210 nan 0.000 0.438 237 L N 0.851 122.070 121.223 -0.007 0.000 2.131 237 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 237 L C 2.128 178.950 176.870 -0.080 0.000 1.092 237 L CA 1.697 56.502 54.840 -0.059 0.000 0.759 237 L CB -0.774 41.296 42.059 0.019 0.000 0.903 237 L HN 0.423 nan 8.230 nan 0.000 0.435 238 T N -2.995 111.537 114.554 -0.038 0.000 3.366 238 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 238 T C 1.403 176.077 174.700 -0.042 0.000 1.028 238 T CA 0.179 62.257 62.100 -0.037 0.000 0.938 238 T CB -0.215 68.644 68.868 -0.016 0.000 1.046 238 T HN 0.430 nan 8.240 nan 0.000 0.587 239 G N 3.152 111.917 108.800 -0.058 0.000 2.453 239 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.313 239 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.313 239 G C 0.354 175.235 174.900 -0.032 0.000 0.948 239 G CA 0.819 45.888 45.100 -0.052 0.000 0.846 239 G HN 0.925 nan 8.290 nan 0.000 0.512 240 K N -0.011 120.376 120.400 -0.021 0.000 3.006 240 K HA 0.409 4.729 4.320 -0.000 0.000 0.265 240 K C 0.127 176.723 176.600 -0.008 0.000 1.279 240 K CA 0.279 56.558 56.287 -0.013 0.000 1.229 240 K CB -0.482 32.014 32.500 -0.007 0.000 1.555 240 K HN 0.438 nan 8.250 nan 0.000 0.300 241 T N -2.734 111.814 114.554 -0.010 0.000 2.770 241 T HA 0.173 4.523 4.350 -0.000 0.000 0.323 241 T C -0.092 174.605 174.700 -0.005 0.000 1.683 241 T CA -0.962 61.135 62.100 -0.004 0.000 1.024 241 T CB 1.399 70.268 68.868 0.001 0.000 1.557 241 T HN 0.136 nan 8.240 nan 0.000 0.494 242 T N -1.104 113.451 114.554 0.001 0.000 3.460 242 T HA 0.349 4.699 4.350 -0.000 0.000 0.304 242 T C 0.289 174.994 174.700 0.009 0.000 0.991 242 T CA 0.070 62.172 62.100 0.003 0.000 0.975 242 T CB -0.206 68.663 68.868 0.002 0.000 1.196 242 T HN 0.867 nan 8.240 nan 0.000 0.490 243 D N 0.571 120.978 120.400 0.010 0.000 2.345 243 D HA 0.023 4.663 4.640 -0.000 0.000 0.290 243 D C 0.527 176.838 176.300 0.018 0.000 1.107 243 D CA -0.233 53.776 54.000 0.014 0.000 0.836 243 D CB 0.169 40.977 40.800 0.012 0.000 1.406 243 D HN 0.198 nan 8.370 nan 0.000 0.532 244 K N 1.028 121.438 120.400 0.016 0.000 2.861 244 K HA 0.323 4.643 4.320 -0.000 0.000 0.210 244 K C -0.447 176.164 176.600 0.019 0.000 1.112 244 K CA -0.183 56.116 56.287 0.020 0.000 1.076 244 K CB 1.427 33.938 32.500 0.017 0.000 0.853 244 K HN -0.151 nan 8.250 nan 0.000 0.463 245 S N 3.546 119.260 115.700 0.023 0.000 2.452 245 S HA 0.272 4.742 4.470 -0.000 0.000 0.284 245 S C -1.965 172.665 174.600 0.051 0.000 1.171 245 S CA -1.152 57.059 58.200 0.019 0.000 1.064 245 S CB 0.640 63.847 63.200 0.012 0.000 0.967 245 S HN 0.254 nan 8.310 nan 0.000 0.484 246 P HA 0.238 nan 4.420 nan 0.000 0.279 246 P C -0.810 176.579 177.300 0.147 0.000 1.239 246 P CA -0.490 62.680 63.100 0.116 0.000 0.789 246 P CB 0.483 32.256 31.700 0.122 0.000 0.933 247 F N 3.410 123.414 119.950 0.090 0.000 2.445 247 F HA 0.199 4.725 4.527 -0.000 0.000 0.359 247 F C -0.174 175.726 175.800 0.167 0.000 1.101 247 F CA -0.279 57.783 58.000 0.104 0.000 1.177 247 F CB 0.613 39.667 39.000 0.089 0.000 1.110 247 F HN 0.026 nan 8.300 nan 0.000 0.522 248 V N 7.960 127.629 119.914 -0.407 0.000 2.546 248 V HA 0.230 4.350 4.120 -0.000 0.000 0.284 248 V C 0.259 176.327 176.094 -0.043 0.000 1.050 248 V CA -0.499 61.760 62.300 -0.068 0.000 0.981 248 V CB 1.288 33.100 31.823 -0.019 0.000 0.990 248 V HN 0.543 nan 8.190 nan 0.000 0.474 249 I N 6.022 126.701 120.570 0.182 0.000 2.382 249 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 249 I C -0.125 175.990 176.117 -0.004 0.000 1.007 249 I CA -0.304 61.019 61.300 0.037 0.000 1.142 249 I CB 0.767 38.784 38.000 0.028 0.000 1.289 249 I HN 0.843 nan 8.210 nan 0.000 0.453 250 Y N 3.196 123.358 120.300 -0.230 0.000 2.728 250 Y HA 0.467 5.017 4.550 -0.000 0.000 0.256 250 Y C -0.409 175.379 175.900 -0.187 0.000 1.112 250 Y CA -0.801 57.225 58.100 -0.123 0.000 1.240 250 Y CB 0.407 38.854 38.460 -0.022 0.000 1.337 250 Y HN 0.511 nan 8.280 nan 0.000 0.559 251 D N -1.108 118.713 120.400 -0.965 0.000 2.755 251 D HA 0.064 4.704 4.640 -0.000 0.000 0.277 251 D C 0.110 176.047 176.300 -0.605 0.000 1.261 251 D CA -0.579 53.030 54.000 -0.650 0.000 0.759 251 D CB 0.715 41.184 40.800 -0.552 0.000 1.279 251 D HN 0.018 nan 8.370 nan 0.000 0.420 252 M N 1.217 120.663 119.600 -0.257 0.000 2.080 252 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 252 M C 1.816 178.024 176.300 -0.154 0.000 1.068 252 M CA 1.869 57.087 55.300 -0.135 0.000 1.109 252 M CB -0.752 31.837 32.600 -0.019 0.000 1.342 252 M HN 0.608 nan 8.290 nan 0.000 0.405 253 N N -0.271 118.334 118.700 -0.158 0.000 2.005 253 N HA -0.211 4.529 4.740 -0.000 0.000 0.199 253 N C 1.462 176.917 175.510 -0.092 0.000 1.054 253 N CA 2.697 55.685 53.050 -0.104 0.000 0.864 253 N CB -0.368 38.064 38.487 -0.091 0.000 1.063 253 N HN 0.499 nan 8.380 nan 0.000 0.428 254 S N 1.179 116.773 115.700 -0.177 0.000 2.469 254 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 254 S C 2.063 176.689 174.600 0.043 0.000 0.998 254 S CA 0.307 58.518 58.200 0.019 0.000 0.957 254 S CB -0.325 62.805 63.200 -0.116 0.000 0.764 254 S HN 0.375 nan 8.310 nan 0.000 0.514 255 L N 0.728 121.856 121.223 -0.158 0.000 2.093 255 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 255 L C 2.198 179.047 176.870 -0.036 0.000 1.085 255 L CA 1.762 56.527 54.840 -0.126 0.000 0.755 255 L CB -0.809 41.136 42.059 -0.191 0.000 0.904 255 L HN 0.413 nan 8.230 nan 0.000 0.435 256 M N -1.421 118.155 119.600 -0.041 0.000 2.200 256 M HA -0.193 4.287 4.480 -0.000 0.000 0.265 256 M C 2.157 178.435 176.300 -0.036 0.000 1.066 256 M CA 1.263 56.543 55.300 -0.033 0.000 1.127 256 M CB -0.159 32.425 32.600 -0.027 0.000 1.379 256 M HN 0.164 nan 8.290 nan 0.000 0.420 257 M N -0.070 119.524 119.600 -0.009 0.000 2.086 257 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 257 M C 2.383 178.466 176.300 -0.362 0.000 1.067 257 M CA 1.811 57.060 55.300 -0.084 0.000 1.116 257 M CB -2.103 30.609 32.600 0.187 0.000 1.348 257 M HN 0.373 nan 8.290 nan 0.000 0.407 258 G N -0.144 108.523 108.800 -0.223 0.000 2.491 258 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.218 258 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.218 258 G C 1.531 176.411 174.900 -0.034 0.000 1.180 258 G CA 1.221 46.187 45.100 -0.222 0.000 0.774 258 G HN 0.574 nan 8.290 nan 0.000 0.562 259 E N -0.061 120.172 120.200 0.056 0.000 2.153 259 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 259 E C 2.001 178.643 176.600 0.070 0.000 0.988 259 E CA 1.135 57.615 56.400 0.133 0.000 0.811 259 E CB -0.076 29.596 29.700 -0.047 0.000 0.746 259 E HN 0.369 nan 8.360 nan 0.000 0.466 260 D N 0.163 120.538 120.400 -0.042 0.000 2.091 260 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 260 D C 1.724 177.970 176.300 -0.091 0.000 0.980 260 D CA 1.132 55.098 54.000 -0.058 0.000 0.831 260 D CB 0.155 40.906 40.800 -0.082 0.000 0.987 260 D HN 0.005 nan 8.370 nan 0.000 0.460 261 K N 0.912 121.178 120.400 -0.223 0.000 1.965 261 K HA -0.037 4.283 4.320 -0.000 0.000 0.214 261 K C 1.512 178.025 176.600 -0.145 0.000 1.046 261 K CA 0.467 56.599 56.287 -0.258 0.000 0.944 261 K CB -1.130 31.009 32.500 -0.601 0.000 0.726 261 K HN 0.407 nan 8.250 nan 0.000 0.441 262 I N 0.394 120.878 120.570 -0.142 0.000 2.519 262 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 262 I C 0.319 176.351 176.117 -0.142 0.000 1.047 262 I CA -0.747 60.483 61.300 -0.117 0.000 1.381 262 I CB 0.656 38.579 38.000 -0.128 0.000 1.417 262 I HN 0.022 nan 8.210 nan 0.000 0.540 263 K N 4.129 124.427 120.400 -0.170 0.000 2.586 263 K HA -0.017 4.303 4.320 -0.000 0.000 0.280 263 K C -1.354 175.086 176.600 -0.266 0.000 0.972 263 K CA 0.725 56.928 56.287 -0.140 0.000 1.040 263 K CB 0.237 32.664 32.500 -0.122 0.000 0.870 263 K HN 0.658 nan 8.250 nan 0.000 0.497 264 F N 3.011 122.981 119.950 0.035 0.000 3.015 264 F HA 0.147 4.674 4.527 -0.000 0.000 0.415 264 F C -0.627 175.219 175.800 0.076 0.000 1.185 264 F CA -0.797 57.229 58.000 0.044 0.000 1.188 264 F CB 0.537 39.548 39.000 0.018 0.000 2.558 264 F HN 0.455 nan 8.300 nan 0.000 0.587 265 K N 0.290 120.830 120.400 0.234 0.000 3.387 265 K HA 0.096 4.416 4.320 -0.000 0.000 0.300 265 K C -0.544 176.160 176.600 0.173 0.000 0.980 265 K CA 0.102 56.477 56.287 0.148 0.000 1.098 265 K CB -0.907 31.623 32.500 0.051 0.000 1.227 265 K HN 0.355 nan 8.250 nan 0.000 0.367 266 H N -0.689 118.404 119.070 0.038 0.000 2.983 266 H HA -0.134 4.422 4.556 -0.000 0.000 0.327 266 H C 0.943 176.195 175.328 -0.127 0.000 1.031 266 H CA 0.496 56.513 56.048 -0.051 0.000 1.053 266 H CB -1.667 28.044 29.762 -0.084 0.000 1.609 266 H HN 0.540 nan 8.280 nan 0.000 0.369 267 I N -2.209 118.385 120.570 0.040 0.000 2.163 267 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 267 I C 1.038 177.112 176.117 -0.071 0.000 1.085 267 I CA 1.553 62.868 61.300 0.026 0.000 1.347 267 I CB -0.204 38.033 38.000 0.395 0.000 1.044 267 I HN 0.356 nan 8.210 nan 0.000 0.408 268 T N 4.336 118.843 114.554 -0.077 0.000 2.738 268 T HA 0.321 4.671 4.350 -0.000 0.000 0.294 268 T C -2.156 172.508 174.700 -0.061 0.000 0.914 268 T CA -0.774 61.278 62.100 -0.079 0.000 1.052 268 T CB 0.671 69.447 68.868 -0.153 0.000 0.897 268 T HN 0.142 nan 8.240 nan 0.000 0.522 269 P HA 0.164 nan 4.420 nan 0.000 0.282 269 P C 0.064 177.428 177.300 0.107 0.000 1.286 269 P CA -0.833 62.288 63.100 0.036 0.000 0.777 269 P CB 0.340 32.021 31.700 -0.032 0.000 1.184 270 L N 0.132 121.403 121.223 0.080 0.000 3.505 270 L HA -0.201 4.138 4.340 -0.000 0.000 0.392 270 L C 0.575 177.486 176.870 0.068 0.000 1.042 270 L CA 1.093 55.968 54.840 0.058 0.000 0.788 270 L CB -1.071 40.985 42.059 -0.004 0.000 1.235 270 L HN 0.458 nan 8.230 nan 0.000 0.694 271 Q N 2.182 122.041 119.800 0.099 0.000 2.872 271 Q HA 0.145 4.485 4.340 -0.000 0.000 0.221 271 Q C -1.322 174.709 176.000 0.050 0.000 0.998 271 Q CA -0.699 55.133 55.803 0.048 0.000 1.078 271 Q CB 1.036 29.783 28.738 0.016 0.000 1.890 271 Q HN 0.453 nan 8.270 nan 0.000 0.512 272 E N 1.680 121.895 120.200 0.025 0.000 2.349 272 E HA 0.112 4.462 4.350 -0.000 0.000 0.262 272 E C -0.738 175.852 176.600 -0.017 0.000 1.088 272 E CA -0.178 56.232 56.400 0.016 0.000 0.899 272 E CB 0.905 30.611 29.700 0.010 0.000 1.044 272 E HN 0.639 nan 8.360 nan 0.000 0.420 273 Q N 0.459 120.238 119.800 -0.034 0.000 3.128 273 Q HA -0.089 4.251 4.340 -0.000 0.000 0.332 273 Q C -0.162 175.812 176.000 -0.043 0.000 1.236 273 Q CA 0.364 56.134 55.803 -0.056 0.000 1.163 273 Q CB -1.429 27.279 28.738 -0.049 0.000 1.132 273 Q HN 0.299 nan 8.270 nan 0.000 0.454 274 S N 1.476 117.148 115.700 -0.048 0.000 3.638 274 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 274 S C 0.927 175.503 174.600 -0.040 0.000 1.069 274 S CA 0.002 58.181 58.200 -0.036 0.000 1.170 274 S CB -0.098 63.082 63.200 -0.034 0.000 1.603 274 S HN 0.827 nan 8.310 nan 0.000 0.518 275 K N 0.466 120.848 120.400 -0.031 0.000 3.410 275 K HA -0.318 4.002 4.320 -0.000 0.000 0.237 275 K C 0.057 176.635 176.600 -0.036 0.000 0.961 275 K CA 2.258 58.529 56.287 -0.027 0.000 0.710 275 K CB -0.272 32.219 32.500 -0.016 0.000 1.745 275 K HN 0.826 nan 8.250 nan 0.000 0.491 276 E N -0.666 119.499 120.200 -0.058 0.000 2.234 276 E HA 0.097 4.447 4.350 -0.000 0.000 0.266 276 E C 0.134 176.673 176.600 -0.102 0.000 0.877 276 E CA -0.016 56.334 56.400 -0.083 0.000 0.758 276 E CB 2.063 31.689 29.700 -0.124 0.000 1.170 276 E HN 0.029 nan 8.360 nan 0.000 0.415 277 V N 3.815 123.687 119.914 -0.071 0.000 2.283 277 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 277 V C 1.922 177.956 176.094 -0.100 0.000 1.039 277 V CA 2.632 64.909 62.300 -0.038 0.000 1.016 277 V CB -0.242 31.622 31.823 0.068 0.000 0.650 277 V HN 0.859 nan 8.190 nan 0.000 0.449 278 A N -0.437 122.277 122.820 -0.177 0.000 2.104 278 A HA -0.239 4.081 4.320 -0.000 0.000 0.223 278 A C 2.079 179.361 177.584 -0.504 0.000 1.164 278 A CA 2.595 54.451 52.037 -0.301 0.000 0.659 278 A CB -0.663 18.133 19.000 -0.341 0.000 0.808 278 A HN 0.684 nan 8.150 nan 0.000 0.465 279 I N -2.619 117.665 120.570 -0.478 0.000 2.810 279 I HA -0.042 4.128 4.170 -0.000 0.000 0.262 279 I C 2.568 178.642 176.117 -0.073 0.000 1.131 279 I CA 0.067 61.155 61.300 -0.353 0.000 1.453 279 I CB -0.262 37.549 38.000 -0.315 0.000 1.161 279 I HN 0.124 nan 8.210 nan 0.000 0.444 280 R N 1.110 121.556 120.500 -0.090 0.000 2.096 280 R HA -0.170 4.169 4.340 -0.000 0.000 0.240 280 R C 2.162 178.443 176.300 -0.033 0.000 1.139 280 R CA 1.532 57.588 56.100 -0.074 0.000 0.952 280 R CB -0.659 29.578 30.300 -0.106 0.000 0.854 280 R HN 0.271 nan 8.270 nan 0.000 0.436 281 I N -0.060 120.517 120.570 0.012 0.000 2.208 281 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 281 I C 2.262 178.460 176.117 0.135 0.000 1.097 281 I CA 1.031 62.383 61.300 0.087 0.000 1.363 281 I CB -1.141 36.934 38.000 0.125 0.000 1.051 281 I HN 0.011 nan 8.210 nan 0.000 0.413 282 F N 1.931 121.869 119.950 -0.019 0.000 2.206 282 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 282 F C 2.568 178.383 175.800 0.025 0.000 1.090 282 F CA 1.240 59.247 58.000 0.012 0.000 1.323 282 F CB -0.238 38.799 39.000 0.061 0.000 1.028 282 F HN 0.117 nan 8.300 nan 0.000 0.492 283 Q N -0.056 119.714 119.800 -0.050 0.000 2.084 283 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 283 Q C 2.555 178.524 176.000 -0.051 0.000 0.978 283 Q CA 1.537 57.290 55.803 -0.083 0.000 0.844 283 Q CB -1.408 27.323 28.738 -0.013 0.000 0.898 283 Q HN 0.513 nan 8.270 nan 0.000 0.426 284 G N 0.374 109.175 108.800 0.001 0.000 2.408 284 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 284 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 284 G C 1.618 176.576 174.900 0.097 0.000 1.150 284 G CA 0.813 45.987 45.100 0.124 0.000 0.776 284 G HN 0.489 nan 8.290 nan 0.000 0.542 285 C N -0.007 119.279 119.300 -0.024 0.000 2.466 285 C HA 0.162 4.622 4.460 -0.000 0.000 0.283 285 C C 2.569 177.409 174.990 -0.250 0.000 1.472 285 C CA 0.753 59.724 59.018 -0.079 0.000 1.765 285 C CB -0.970 26.771 27.740 0.002 0.000 1.724 285 C HN 0.498 nan 8.230 nan 0.000 0.560 286 Q N -0.652 118.949 119.800 -0.332 0.000 2.141 286 Q HA -0.002 4.338 4.340 -0.000 0.000 0.194 286 Q C 1.989 177.896 176.000 -0.156 0.000 0.975 286 Q CA 1.347 56.952 55.803 -0.330 0.000 0.834 286 Q CB -0.536 27.991 28.738 -0.352 0.000 0.916 286 Q HN 0.743 nan 8.270 nan 0.000 0.484 287 F N 2.253 122.139 119.950 -0.106 0.000 2.115 287 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 287 F C 2.177 177.934 175.800 -0.072 0.000 1.092 287 F CA 1.738 59.704 58.000 -0.056 0.000 1.245 287 F CB -0.227 38.776 39.000 0.005 0.000 0.995 287 F HN -0.062 nan 8.300 nan 0.000 0.481 288 R N 1.029 121.056 120.500 -0.788 0.000 2.139 288 R HA -0.130 4.209 4.340 -0.000 0.000 0.243 288 R C 2.034 178.022 176.300 -0.519 0.000 1.145 288 R CA 2.027 57.660 56.100 -0.777 0.000 0.976 288 R CB -1.229 28.898 30.300 -0.287 0.000 0.866 288 R HN 0.428 nan 8.270 nan 0.000 0.449 289 S N -0.772 114.705 115.700 -0.371 0.000 2.377 289 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 289 S C 1.912 176.328 174.600 -0.307 0.000 1.030 289 S CA 0.984 59.015 58.200 -0.282 0.000 0.970 289 S CB -0.193 62.892 63.200 -0.192 0.000 0.830 289 S HN 0.134 nan 8.310 nan 0.000 0.473 290 V N 2.021 121.728 119.914 -0.346 0.000 2.469 290 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 290 V C 2.479 178.404 176.094 -0.283 0.000 1.064 290 V CA 2.046 64.143 62.300 -0.339 0.000 1.066 290 V CB -0.570 30.984 31.823 -0.448 0.000 0.667 290 V HN 0.531 nan 8.190 nan 0.000 0.461 291 E N -0.014 119.968 120.200 -0.364 0.000 2.106 291 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 291 E C 2.212 178.697 176.600 -0.192 0.000 0.984 291 E CA 1.227 57.461 56.400 -0.277 0.000 0.806 291 E CB -0.256 29.193 29.700 -0.419 0.000 0.750 291 E HN 0.580 nan 8.360 nan 0.000 0.458 292 A N 0.326 123.022 122.820 -0.206 0.000 1.898 292 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 292 A C 2.396 179.914 177.584 -0.109 0.000 1.181 292 A CA 1.374 53.337 52.037 -0.124 0.000 0.620 292 A CB -0.678 18.228 19.000 -0.158 0.000 0.819 292 A HN 0.220 nan 8.150 nan 0.000 0.442 293 V N 0.110 119.918 119.914 -0.176 0.000 2.392 293 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 293 V C 2.627 178.655 176.094 -0.110 0.000 1.059 293 V CA 2.323 64.522 62.300 -0.169 0.000 1.051 293 V CB -1.006 30.692 31.823 -0.209 0.000 0.658 293 V HN 0.643 nan 8.190 nan 0.000 0.455 294 Q N -0.224 119.510 119.800 -0.110 0.000 2.030 294 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 294 Q C 2.337 178.284 176.000 -0.088 0.000 0.986 294 Q CA 2.141 57.893 55.803 -0.086 0.000 0.843 294 Q CB -0.209 28.481 28.738 -0.080 0.000 0.904 294 Q HN 0.733 nan 8.270 nan 0.000 0.420 295 E N 0.546 120.688 120.200 -0.098 0.000 2.031 295 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 295 E C 2.066 178.580 176.600 -0.143 0.000 0.994 295 E CA 1.101 57.391 56.400 -0.183 0.000 0.800 295 E CB -0.215 29.380 29.700 -0.175 0.000 0.752 295 E HN 0.352 nan 8.360 nan 0.000 0.447 296 I N 1.406 122.009 120.570 0.055 0.000 2.248 296 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 296 I C 2.397 178.542 176.117 0.047 0.000 1.107 296 I CA 1.185 62.583 61.300 0.162 0.000 1.373 296 I CB -0.582 37.471 38.000 0.089 0.000 1.055 296 I HN 0.119 nan 8.210 nan 0.000 0.418 297 T N -0.168 114.369 114.554 -0.029 0.000 2.746 297 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 297 T C 1.840 176.507 174.700 -0.054 0.000 1.039 297 T CA 1.497 63.570 62.100 -0.045 0.000 1.142 297 T CB -0.212 68.636 68.868 -0.034 0.000 0.866 297 T HN 0.443 nan 8.240 nan 0.000 0.444 298 E N -0.362 119.798 120.200 -0.066 0.000 2.150 298 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 298 E C 1.961 178.514 176.600 -0.080 0.000 0.985 298 E CA 0.682 57.035 56.400 -0.078 0.000 0.814 298 E CB -0.143 29.490 29.700 -0.112 0.000 0.752 298 E HN 0.595 nan 8.360 nan 0.000 0.466 299 Y N 0.951 121.128 120.300 -0.204 0.000 2.145 299 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 299 Y C 2.033 177.851 175.900 -0.137 0.000 1.145 299 Y CA 1.608 59.617 58.100 -0.153 0.000 1.148 299 Y CB -0.731 37.713 38.460 -0.027 0.000 0.981 299 Y HN 0.105 nan 8.280 nan 0.000 0.507 300 A N 0.773 123.410 122.820 -0.304 0.000 1.859 300 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 300 A C 2.216 179.484 177.584 -0.527 0.000 1.198 300 A CA 2.474 54.128 52.037 -0.639 0.000 0.629 300 A CB -0.826 17.678 19.000 -0.827 0.000 0.830 300 A HN 0.550 nan 8.150 nan 0.000 0.446 301 K N 0.315 120.588 120.400 -0.212 0.000 2.189 301 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 301 K C 2.208 178.804 176.600 -0.006 0.000 1.046 301 K CA 1.759 58.067 56.287 0.035 0.000 0.928 301 K CB -0.295 32.230 32.500 0.041 0.000 0.720 301 K HN 0.718 nan 8.250 nan 0.000 0.458 302 S N 0.707 116.322 115.700 -0.142 0.000 2.489 302 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 302 S C 0.857 175.410 174.600 -0.078 0.000 0.995 302 S CA -0.065 58.083 58.200 -0.087 0.000 0.934 302 S CB -0.445 62.656 63.200 -0.164 0.000 0.771 302 S HN 0.146 nan 8.310 nan 0.000 0.522 303 I N 3.316 123.755 120.570 -0.218 0.000 2.664 303 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 303 I C -2.434 173.728 176.117 0.076 0.000 1.154 303 I CA -1.897 59.325 61.300 -0.131 0.000 1.402 303 I CB -0.134 37.739 38.000 -0.212 0.000 1.395 303 I HN -0.023 nan 8.210 nan 0.000 0.545 304 P HA -0.062 nan 4.420 nan 0.000 0.256 304 P C 0.927 178.290 177.300 0.106 0.000 1.173 304 P CA 1.044 64.215 63.100 0.118 0.000 0.768 304 P CB 0.433 32.203 31.700 0.118 0.000 0.758 305 G N 2.967 111.821 108.800 0.090 0.000 2.225 305 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 305 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 305 G C 0.806 175.750 174.900 0.073 0.000 0.988 305 G CA 0.204 45.343 45.100 0.065 0.000 0.625 305 G HN 0.506 nan 8.290 nan 0.000 0.527 306 F N 2.033 121.977 119.950 -0.010 0.000 2.146 306 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 306 F C 2.590 178.381 175.800 -0.015 0.000 1.096 306 F CA 2.667 60.657 58.000 -0.016 0.000 1.275 306 F CB -0.108 38.872 39.000 -0.034 0.000 1.008 306 F HN 0.410 nan 8.300 nan 0.000 0.480 307 V N -1.872 118.036 119.914 -0.010 0.000 3.041 307 V HA -0.075 4.045 4.120 -0.000 0.000 0.260 307 V C 1.439 177.449 176.094 -0.140 0.000 1.105 307 V CA 1.494 63.730 62.300 -0.107 0.000 1.125 307 V CB -1.109 30.736 31.823 0.037 0.000 0.730 307 V HN 0.324 nan 8.190 nan 0.000 0.479 308 N N 1.046 119.686 118.700 -0.100 0.000 2.515 308 N HA 0.210 4.950 4.740 -0.000 0.000 0.191 308 N C 0.302 175.743 175.510 -0.115 0.000 1.182 308 N CA 0.381 53.383 53.050 -0.079 0.000 0.879 308 N CB 0.045 38.508 38.487 -0.039 0.000 0.984 308 N HN 0.507 nan 8.380 nan 0.000 0.453 309 L N 0.109 121.210 121.223 -0.204 0.000 2.375 309 L HA 0.210 4.550 4.340 -0.000 0.000 0.268 309 L C 0.863 177.628 176.870 -0.175 0.000 1.058 309 L CA -0.893 53.826 54.840 -0.201 0.000 0.803 309 L CB 1.049 42.929 42.059 -0.297 0.000 1.212 309 L HN -0.030 nan 8.230 nan 0.000 0.451 310 D N 1.381 121.709 120.400 -0.121 0.000 2.581 310 D HA -0.097 4.543 4.640 -0.000 0.000 0.238 310 D C 0.968 177.204 176.300 -0.107 0.000 1.145 310 D CA -0.071 53.876 54.000 -0.088 0.000 0.866 310 D CB 1.031 41.796 40.800 -0.059 0.000 1.151 310 D HN 0.399 nan 8.370 nan 0.000 0.500 311 L N 5.826 126.995 121.223 -0.089 0.000 2.034 311 L HA -0.286 4.054 4.340 -0.000 0.000 0.217 311 L C 1.661 178.494 176.870 -0.062 0.000 1.077 311 L CA 2.066 56.857 54.840 -0.082 0.000 0.769 311 L CB -0.854 41.174 42.059 -0.051 0.000 0.890 311 L HN 0.543 nan 8.230 nan 0.000 0.435 312 N N -0.952 117.724 118.700 -0.041 0.000 2.205 312 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 312 N C 1.300 176.803 175.510 -0.012 0.000 1.015 312 N CA 1.234 54.273 53.050 -0.019 0.000 0.862 312 N CB -0.109 38.372 38.487 -0.010 0.000 0.986 312 N HN 0.456 nan 8.380 nan 0.000 0.429 313 D N 0.545 120.924 120.400 -0.035 0.000 2.162 313 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 313 D C 1.902 178.191 176.300 -0.018 0.000 0.967 313 D CA 0.747 54.734 54.000 -0.021 0.000 0.840 313 D CB -0.127 40.647 40.800 -0.044 0.000 0.972 313 D HN 0.295 nan 8.370 nan 0.000 0.482 314 Q N 0.246 119.979 119.800 -0.112 0.000 2.014 314 Q HA -0.139 4.200 4.340 -0.000 0.000 0.207 314 Q C 2.312 178.382 176.000 0.118 0.000 0.993 314 Q CA 1.347 57.087 55.803 -0.106 0.000 0.850 314 Q CB -0.147 28.448 28.738 -0.237 0.000 0.916 314 Q HN 0.156 nan 8.270 nan 0.000 0.417 315 V N 0.394 120.339 119.914 0.052 0.000 2.568 315 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 315 V C 2.357 178.483 176.094 0.053 0.000 1.072 315 V CA 2.084 64.414 62.300 0.051 0.000 1.084 315 V CB -0.939 30.894 31.823 0.017 0.000 0.676 315 V HN 0.541 nan 8.190 nan 0.000 0.469 316 T N -0.953 113.648 114.554 0.079 0.000 2.937 316 T HA 0.014 4.364 4.350 -0.000 0.000 0.260 316 T C 1.815 176.637 174.700 0.204 0.000 1.051 316 T CA 0.797 62.974 62.100 0.129 0.000 1.141 316 T CB -0.164 68.804 68.868 0.166 0.000 0.879 316 T HN 0.387 nan 8.240 nan 0.000 0.459 317 L N 0.658 121.996 121.223 0.191 0.000 2.127 317 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 317 L C 2.576 179.543 176.870 0.162 0.000 1.089 317 L CA 1.177 56.143 54.840 0.211 0.000 0.757 317 L CB -0.503 41.731 42.059 0.292 0.000 0.899 317 L HN 0.333 nan 8.230 nan 0.000 0.434 318 L N -0.564 120.734 121.223 0.125 0.000 2.049 318 L HA -0.172 4.168 4.340 -0.000 0.000 0.203 318 L C 2.633 179.479 176.870 -0.041 0.000 1.074 318 L CA 0.999 55.855 54.840 0.027 0.000 0.749 318 L CB -0.644 41.428 42.059 0.021 0.000 0.907 318 L HN 0.196 nan 8.230 nan 0.000 0.439 319 K N 0.166 120.526 120.400 -0.068 0.000 2.071 319 K HA -0.277 4.043 4.320 -0.000 0.000 0.217 319 K C 2.093 178.522 176.600 -0.287 0.000 1.054 319 K CA 2.329 58.483 56.287 -0.222 0.000 0.937 319 K CB -0.295 32.027 32.500 -0.296 0.000 0.719 319 K HN 0.213 nan 8.250 nan 0.000 0.454 320 Y N -1.136 119.154 120.300 -0.017 0.000 2.347 320 Y HA 0.106 4.656 4.550 -0.000 0.000 0.294 320 Y C 2.443 178.334 175.900 -0.013 0.000 1.117 320 Y CA 0.814 58.913 58.100 -0.002 0.000 1.184 320 Y CB -0.125 38.340 38.460 0.007 0.000 1.047 320 Y HN 0.221 nan 8.280 nan 0.000 0.546 321 G N -0.763 108.102 108.800 0.107 0.000 2.511 321 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 321 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 321 G C 1.666 176.528 174.900 -0.063 0.000 1.133 321 G CA 0.748 45.861 45.100 0.022 0.000 0.792 321 G HN 0.230 nan 8.290 nan 0.000 0.539 322 V N 0.513 120.345 119.914 -0.137 0.000 2.392 322 V HA -0.194 3.925 4.120 -0.000 0.000 0.249 322 V C 2.521 178.372 176.094 -0.405 0.000 1.059 322 V CA 1.751 63.881 62.300 -0.283 0.000 1.051 322 V CB -0.487 31.099 31.823 -0.395 0.000 0.658 322 V HN 0.451 nan 8.190 nan 0.000 0.455 323 H N -0.361 118.610 119.070 -0.167 0.000 2.384 323 H HA 0.013 4.568 4.556 -0.000 0.000 0.300 323 H C 2.349 177.576 175.328 -0.168 0.000 1.057 323 H CA 1.280 57.194 56.048 -0.224 0.000 1.370 323 H CB 0.032 29.769 29.762 -0.042 0.000 1.417 323 H HN 0.520 nan 8.280 nan 0.000 0.527 324 E N 0.472 120.721 120.200 0.081 0.000 2.209 324 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 324 E C 2.042 178.624 176.600 -0.030 0.000 0.993 324 E CA 0.742 57.181 56.400 0.064 0.000 0.819 324 E CB 0.076 29.791 29.700 0.025 0.000 0.745 324 E HN 0.420 nan 8.360 nan 0.000 0.477 325 I N 0.269 120.776 120.570 -0.105 0.000 2.480 325 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 325 I C 2.138 178.145 176.117 -0.183 0.000 1.124 325 I CA 0.529 61.754 61.300 -0.124 0.000 1.444 325 I CB -0.001 37.925 38.000 -0.122 0.000 1.098 325 I HN 0.103 nan 8.210 nan 0.000 0.428 326 I N 0.033 120.412 120.570 -0.318 0.000 2.361 326 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 326 I C 2.115 178.013 176.117 -0.365 0.000 1.133 326 I CA 1.800 62.860 61.300 -0.401 0.000 1.413 326 I CB -0.278 37.388 38.000 -0.557 0.000 1.073 326 I HN 0.222 nan 8.210 nan 0.000 0.424 327 Y N -0.034 120.267 120.300 0.001 0.000 2.457 327 Y HA -0.121 4.429 4.550 -0.000 0.000 0.292 327 Y C 2.734 178.677 175.900 0.072 0.000 1.125 327 Y CA 0.663 58.779 58.100 0.027 0.000 1.254 327 Y CB -0.374 38.068 38.460 -0.030 0.000 1.012 327 Y HN 0.054 nan 8.280 nan 0.000 0.555 328 T N 0.221 114.843 114.554 0.113 0.000 2.737 328 T HA -0.160 4.189 4.350 -0.000 0.000 0.265 328 T C 1.843 176.624 174.700 0.136 0.000 1.038 328 T CA 1.438 63.595 62.100 0.094 0.000 1.144 328 T CB -0.224 68.722 68.868 0.129 0.000 0.866 328 T HN 0.290 nan 8.240 nan 0.000 0.434 329 M N 0.332 119.957 119.600 0.041 0.000 2.288 329 M HA 0.109 4.589 4.480 -0.000 0.000 0.266 329 M C 2.202 178.519 176.300 0.029 0.000 1.072 329 M CA 0.808 56.110 55.300 0.004 0.000 1.132 329 M CB -0.395 32.105 32.600 -0.166 0.000 1.386 329 M HN 0.142 nan 8.290 nan 0.000 0.432 330 L N 0.947 122.189 121.223 0.032 0.000 2.265 330 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 330 L C 2.439 179.361 176.870 0.086 0.000 1.117 330 L CA 1.521 56.391 54.840 0.050 0.000 0.782 330 L CB -0.552 41.554 42.059 0.079 0.000 0.914 330 L HN 0.197 nan 8.230 nan 0.000 0.441 331 A N -1.641 121.259 122.820 0.132 0.000 2.015 331 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 331 A C 2.357 180.023 177.584 0.138 0.000 1.163 331 A CA 1.693 53.816 52.037 0.144 0.000 0.646 331 A CB -0.688 18.429 19.000 0.195 0.000 0.806 331 A HN 0.508 nan 8.150 nan 0.000 0.448 332 S N -0.105 115.674 115.700 0.130 0.000 2.423 332 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 332 S C 1.336 176.001 174.600 0.108 0.000 1.014 332 S CA 1.026 59.293 58.200 0.112 0.000 0.965 332 S CB -0.279 62.980 63.200 0.099 0.000 0.785 332 S HN 0.559 nan 8.310 nan 0.000 0.495 333 L N 0.306 121.592 121.223 0.105 0.000 2.611 333 L HA 0.314 4.654 4.340 -0.000 0.000 0.229 333 L C 0.239 177.216 176.870 0.178 0.000 1.137 333 L CA 0.117 55.033 54.840 0.128 0.000 0.901 333 L CB -0.445 41.672 42.059 0.097 0.000 1.098 333 L HN 0.245 nan 8.230 nan 0.000 0.456 334 M N 0.348 120.053 119.600 0.176 0.000 2.716 334 M HA 0.400 4.880 4.480 -0.000 0.000 0.307 334 M C -0.901 175.557 176.300 0.263 0.000 1.223 334 M CA -0.606 54.841 55.300 0.246 0.000 0.871 334 M CB 2.266 34.977 32.600 0.186 0.000 1.739 334 M HN 0.027 nan 8.290 nan 0.000 0.475 335 N N -0.934 117.968 118.700 0.337 0.000 2.610 335 N HA 0.312 5.052 4.740 -0.000 0.000 0.264 335 N C -0.286 175.383 175.510 0.265 0.000 1.348 335 N CA -1.133 52.068 53.050 0.253 0.000 0.819 335 N CB 0.840 39.462 38.487 0.226 0.000 1.521 335 N HN 0.666 nan 8.380 nan 0.000 0.497 336 K N -0.932 119.569 120.400 0.169 0.000 2.242 336 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 336 K C -0.291 176.333 176.600 0.040 0.000 1.045 336 K CA 1.887 58.242 56.287 0.112 0.000 0.930 336 K CB -0.316 32.222 32.500 0.064 0.000 0.726 336 K HN 0.539 nan 8.250 nan 0.000 0.462 337 D N 0.329 120.797 120.400 0.113 0.000 2.360 337 D HA 0.145 4.785 4.640 -0.000 0.000 0.210 337 D C 0.865 177.218 176.300 0.089 0.000 1.047 337 D CA 0.899 54.954 54.000 0.092 0.000 0.854 337 D CB 1.100 42.012 40.800 0.186 0.000 0.936 337 D HN 0.494 nan 8.370 nan 0.000 0.514 338 G N -0.211 108.693 108.800 0.173 0.000 2.323 338 G HA2 0.326 4.285 3.960 -0.000 0.000 0.291 338 G HA3 0.326 4.285 3.960 -0.000 0.000 0.291 338 G C -2.094 172.822 174.900 0.026 0.000 1.278 338 G CA -0.299 44.729 45.100 -0.120 0.000 0.860 338 G HN 0.052 nan 8.290 nan 0.000 0.504 339 V N -0.207 119.438 119.914 -0.448 0.000 3.049 339 V HA 0.735 4.855 4.120 -0.000 0.000 0.309 339 V C -0.712 175.312 176.094 -0.118 0.000 1.148 339 V CA -0.900 61.346 62.300 -0.091 0.000 0.990 339 V CB 1.868 33.712 31.823 0.035 0.000 1.039 339 V HN 0.816 nan 8.190 nan 0.000 0.430 340 L N 6.009 127.332 121.223 0.166 0.000 2.395 340 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 340 L C -0.005 176.949 176.870 0.140 0.000 1.133 340 L CA -0.250 54.729 54.840 0.231 0.000 0.812 340 L CB 1.216 43.418 42.059 0.238 0.000 1.125 340 L HN 0.688 nan 8.230 nan 0.000 0.452 341 I N -2.006 118.650 120.570 0.143 0.000 3.074 341 I HA 0.525 4.694 4.170 -0.000 0.000 0.310 341 I C 0.427 176.572 176.117 0.046 0.000 1.153 341 I CA -0.770 60.596 61.300 0.111 0.000 0.993 341 I CB 2.197 40.297 38.000 0.168 0.000 1.237 341 I HN 0.633 nan 8.210 nan 0.000 0.443 342 S N 0.978 116.673 115.700 -0.008 0.000 3.127 342 S HA -0.225 4.245 4.470 -0.000 0.000 0.281 342 S C 0.294 174.873 174.600 -0.034 0.000 1.293 342 S CA 1.433 59.572 58.200 -0.101 0.000 1.156 342 S CB -1.616 61.425 63.200 -0.267 0.000 1.389 342 S HN 0.982 nan 8.310 nan 0.000 0.672 343 E N -1.809 118.398 120.200 0.012 0.000 2.399 343 E HA -0.123 4.227 4.350 -0.000 0.000 0.273 343 E C 0.740 177.362 176.600 0.037 0.000 1.059 343 E CA 0.629 57.044 56.400 0.024 0.000 0.789 343 E CB -1.830 27.877 29.700 0.012 0.000 1.327 343 E HN 1.399 nan 8.360 nan 0.000 0.398 344 G N -0.042 108.796 108.800 0.064 0.000 2.284 344 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.230 344 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.230 344 G C 0.836 175.787 174.900 0.085 0.000 1.021 344 G CA 0.399 45.548 45.100 0.081 0.000 0.619 344 G HN 0.331 nan 8.290 nan 0.000 0.510 345 Q N 0.574 120.406 119.800 0.053 0.000 2.234 345 Q HA 0.208 4.548 4.340 -0.000 0.000 0.206 345 Q C 1.514 177.584 176.000 0.117 0.000 0.980 345 Q CA 1.235 57.069 55.803 0.052 0.000 0.869 345 Q CB -0.008 28.720 28.738 -0.017 0.000 0.912 345 Q HN 0.751 nan 8.270 nan 0.000 0.436 346 G N -0.751 108.138 108.800 0.148 0.000 2.733 346 G HA2 0.529 4.489 3.960 -0.000 0.000 0.288 346 G HA3 0.529 4.489 3.960 -0.000 0.000 0.288 346 G C -1.990 173.108 174.900 0.330 0.000 1.373 346 G CA -0.584 44.666 45.100 0.250 0.000 0.895 346 G HN 0.090 nan 8.290 nan 0.000 0.479 347 F N 0.560 120.607 119.950 0.161 0.000 2.653 347 F HA 0.632 5.158 4.527 -0.000 0.000 0.327 347 F C -0.512 175.400 175.800 0.186 0.000 1.195 347 F CA -0.958 57.133 58.000 0.151 0.000 0.993 347 F CB 2.121 41.183 39.000 0.103 0.000 1.259 347 F HN 0.420 nan 8.300 nan 0.000 0.478 348 M N 6.305 125.807 119.600 -0.164 0.000 2.129 348 M HA 0.289 4.769 4.480 -0.000 0.000 0.348 348 M C -0.041 176.142 176.300 -0.195 0.000 1.116 348 M CA -0.553 54.748 55.300 0.002 0.000 1.022 348 M CB 1.182 33.895 32.600 0.189 0.000 1.599 348 M HN 0.793 nan 8.290 nan 0.000 0.449 349 T N 1.537 116.110 114.554 0.031 0.000 2.930 349 T HA 0.130 4.480 4.350 -0.000 0.000 0.306 349 T C 1.036 175.762 174.700 0.043 0.000 1.045 349 T CA -0.259 61.870 62.100 0.047 0.000 1.134 349 T CB 0.842 69.841 68.868 0.218 0.000 0.961 349 T HN 0.943 nan 8.240 nan 0.000 0.545 350 R N 1.572 121.975 120.500 -0.161 0.000 2.127 350 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 350 R C 1.957 178.165 176.300 -0.153 0.000 1.134 350 R CA 1.651 57.498 56.100 -0.421 0.000 0.975 350 R CB -0.120 29.583 30.300 -0.994 0.000 0.865 350 R HN 0.799 nan 8.270 nan 0.000 0.447 351 E N -0.073 120.110 120.200 -0.028 0.000 2.072 351 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 351 E C 1.710 178.384 176.600 0.124 0.000 0.982 351 E CA 0.902 57.327 56.400 0.041 0.000 0.803 351 E CB -0.359 29.386 29.700 0.075 0.000 0.755 351 E HN 0.324 nan 8.360 nan 0.000 0.453 352 F N 2.039 122.015 119.950 0.043 0.000 2.069 352 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 352 F C 2.140 177.980 175.800 0.066 0.000 1.113 352 F CA 1.210 59.243 58.000 0.056 0.000 1.214 352 F CB -0.654 38.385 39.000 0.065 0.000 0.978 352 F HN -0.107 nan 8.300 nan 0.000 0.474 353 L N 0.568 121.715 121.223 -0.127 0.000 1.971 353 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 353 L C 2.572 179.383 176.870 -0.099 0.000 1.072 353 L CA 2.205 56.943 54.840 -0.170 0.000 0.758 353 L CB -0.854 41.277 42.059 0.119 0.000 0.889 353 L HN 0.116 nan 8.230 nan 0.000 0.433 354 K N -0.265 120.125 120.400 -0.015 0.000 2.520 354 K HA -0.181 4.139 4.320 -0.000 0.000 0.197 354 K C 1.756 178.336 176.600 -0.033 0.000 1.044 354 K CA 1.433 57.714 56.287 -0.009 0.000 0.938 354 K CB 0.042 32.537 32.500 -0.008 0.000 0.767 354 K HN 0.480 nan 8.250 nan 0.000 0.481 355 S N -0.928 114.732 115.700 -0.067 0.000 2.524 355 S HA 0.084 4.554 4.470 -0.000 0.000 0.222 355 S C 1.661 176.213 174.600 -0.081 0.000 1.040 355 S CA -0.325 57.844 58.200 -0.051 0.000 0.915 355 S CB -0.200 62.995 63.200 -0.008 0.000 0.831 355 S HN 0.234 nan 8.310 nan 0.000 0.492 356 L N 0.792 121.906 121.223 -0.182 0.000 2.184 356 L HA -0.238 4.102 4.340 -0.000 0.000 0.236 356 L C 1.386 178.238 176.870 -0.029 0.000 1.120 356 L CA 2.149 56.888 54.840 -0.169 0.000 0.844 356 L CB -0.449 41.532 42.059 -0.129 0.000 0.932 356 L HN 0.594 nan 8.230 nan 0.000 0.450 357 R N -3.225 117.299 120.500 0.041 0.000 5.364 357 R HA -0.056 4.284 4.340 -0.000 0.000 0.246 357 R C 0.188 176.554 176.300 0.110 0.000 0.927 357 R CA -0.101 56.049 56.100 0.082 0.000 1.276 357 R CB 0.184 30.547 30.300 0.104 0.000 1.275 357 R HN -0.066 nan 8.270 nan 0.000 0.685 358 K N 1.000 121.423 120.400 0.039 0.000 3.999 358 K HA -0.277 4.043 4.320 -0.000 0.000 0.269 358 K C -1.483 175.039 176.600 -0.130 0.000 0.686 358 K CA 2.882 59.152 56.287 -0.028 0.000 1.053 358 K CB -1.913 30.587 32.500 0.000 0.000 0.744 358 K HN 0.604 nan 8.250 nan 0.000 0.793 359 P HA 0.139 nan 4.420 nan 0.000 0.215 359 P C 1.188 178.185 177.300 -0.504 0.000 1.144 359 P CA 0.923 63.733 63.100 -0.483 0.000 0.874 359 P CB -0.017 31.273 31.700 -0.683 0.000 0.796 360 F N 0.648 120.500 119.950 -0.163 0.000 2.304 360 F HA -0.119 4.408 4.527 -0.000 0.000 0.301 360 F C 2.054 177.838 175.800 -0.028 0.000 1.052 360 F CA 1.421 59.415 58.000 -0.011 0.000 1.389 360 F CB -1.372 37.638 39.000 0.017 0.000 1.081 360 F HN -0.004 nan 8.300 nan 0.000 0.538 361 G N -1.313 107.509 108.800 0.037 0.000 3.448 361 G HA2 0.046 4.006 3.960 -0.000 0.000 0.261 361 G HA3 0.046 4.006 3.960 -0.000 0.000 0.261 361 G C 0.635 175.496 174.900 -0.065 0.000 1.173 361 G CA -0.035 45.062 45.100 -0.004 0.000 0.835 361 G HN 0.248 nan 8.290 nan 0.000 0.534 362 D N -0.638 119.656 120.400 -0.175 0.000 2.520 362 D HA 0.091 4.731 4.640 -0.000 0.000 0.223 362 D C 1.197 177.323 176.300 -0.289 0.000 1.186 362 D CA -0.321 53.529 54.000 -0.250 0.000 0.821 362 D CB 0.306 40.889 40.800 -0.361 0.000 1.072 362 D HN 0.317 nan 8.370 nan 0.000 0.518 363 F N 0.625 120.516 119.950 -0.099 0.000 2.325 363 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 363 F C 2.238 177.987 175.800 -0.084 0.000 1.090 363 F CA 0.737 58.664 58.000 -0.122 0.000 1.392 363 F CB 0.196 39.226 39.000 0.051 0.000 1.053 363 F HN -0.104 nan 8.300 nan 0.000 0.521 364 M N -0.927 118.786 119.600 0.188 0.000 2.441 364 M HA 0.032 4.512 4.480 -0.000 0.000 0.244 364 M C 1.715 178.134 176.300 0.197 0.000 1.122 364 M CA 0.579 55.976 55.300 0.162 0.000 1.041 364 M CB -0.532 32.222 32.600 0.257 0.000 1.438 364 M HN -0.009 nan 8.290 nan 0.000 0.484 365 E N 0.957 121.253 120.200 0.159 0.000 2.031 365 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 365 E C -0.645 176.032 176.600 0.127 0.000 0.994 365 E CA 1.478 57.992 56.400 0.189 0.000 0.800 365 E CB -1.493 28.251 29.700 0.073 0.000 0.752 365 E HN 0.243 nan 8.360 nan 0.000 0.447 366 P HA -0.189 nan 4.420 nan 0.000 0.216 366 P C 1.227 178.537 177.300 0.017 0.000 1.154 366 P CA 1.780 64.862 63.100 -0.031 0.000 0.865 366 P CB 0.016 31.623 31.700 -0.156 0.000 0.789 367 K N -1.051 119.329 120.400 -0.033 0.000 1.991 367 K HA -0.115 4.205 4.320 -0.000 0.000 0.212 367 K C 2.045 178.649 176.600 0.007 0.000 1.049 367 K CA 1.573 57.840 56.287 -0.034 0.000 0.932 367 K CB -1.577 30.827 32.500 -0.161 0.000 0.717 367 K HN 0.206 nan 8.250 nan 0.000 0.441 368 F N 2.440 122.456 119.950 0.111 0.000 2.202 368 F HA -0.129 4.398 4.527 -0.000 0.000 0.301 368 F C 2.430 178.285 175.800 0.091 0.000 1.082 368 F CA 1.127 59.184 58.000 0.095 0.000 1.313 368 F CB -0.343 38.699 39.000 0.070 0.000 1.024 368 F HN 0.095 nan 8.300 nan 0.000 0.495 369 E N -0.495 119.860 120.200 0.259 0.000 2.077 369 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 369 E C 2.183 178.906 176.600 0.206 0.000 0.989 369 E CA 1.231 57.743 56.400 0.188 0.000 0.800 369 E CB -0.739 29.043 29.700 0.136 0.000 0.746 369 E HN 0.414 nan 8.360 nan 0.000 0.452 370 F N 1.359 121.343 119.950 0.056 0.000 2.118 370 F HA 0.016 4.543 4.527 -0.000 0.000 0.293 370 F C 2.272 178.144 175.800 0.121 0.000 1.102 370 F CA 1.174 59.206 58.000 0.054 0.000 1.247 370 F CB -0.746 38.244 39.000 -0.016 0.000 1.017 370 F HN -0.038 nan 8.300 nan 0.000 0.475 371 A N 0.479 123.295 122.820 -0.008 0.000 1.896 371 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 371 A C 2.257 179.830 177.584 -0.018 0.000 1.206 371 A CA 3.058 55.070 52.037 -0.042 0.000 0.647 371 A CB -1.611 17.442 19.000 0.089 0.000 0.828 371 A HN 0.325 nan 8.150 nan 0.000 0.455 372 V N -0.460 119.487 119.914 0.056 0.000 2.515 372 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 372 V C 2.322 178.415 176.094 -0.002 0.000 1.058 372 V CA 2.288 64.618 62.300 0.051 0.000 1.064 372 V CB -0.737 31.138 31.823 0.087 0.000 0.675 372 V HN 0.539 nan 8.190 nan 0.000 0.461 373 K N -0.773 119.615 120.400 -0.021 0.000 2.076 373 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 373 K C 2.072 178.624 176.600 -0.081 0.000 1.051 373 K CA 1.216 57.487 56.287 -0.026 0.000 0.949 373 K CB -0.206 32.314 32.500 0.033 0.000 0.726 373 K HN 0.395 nan 8.250 nan 0.000 0.443 374 F N 2.664 122.352 119.950 -0.435 0.000 2.128 374 F HA -0.084 4.443 4.527 0.000 0.000 0.295 374 F C 1.635 177.257 175.800 -0.296 0.000 1.100 374 F CA 1.217 58.907 58.000 -0.517 0.000 1.260 374 F CB -0.160 38.168 39.000 -1.120 0.000 1.009 374 F HN -0.019 nan 8.300 nan 0.000 0.476 375 N N 0.731 119.353 118.700 -0.130 0.000 2.443 375 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 375 N C 1.864 177.282 175.510 -0.153 0.000 1.037 375 N CA 1.037 54.010 53.050 -0.128 0.000 0.896 375 N CB -0.625 37.851 38.487 -0.018 0.000 0.959 375 N HN 0.399 nan 8.380 nan 0.000 0.442 376 A N 0.725 123.461 122.820 -0.141 0.000 1.972 376 A HA -0.047 4.272 4.320 -0.000 0.000 0.219 376 A C 2.111 179.602 177.584 -0.155 0.000 1.169 376 A CA 0.747 52.717 52.037 -0.111 0.000 0.635 376 A CB -0.537 18.417 19.000 -0.076 0.000 0.810 376 A HN 0.252 nan 8.150 nan 0.000 0.446 377 L N -1.096 119.969 121.223 -0.264 0.000 2.362 377 L HA -0.091 4.249 4.340 -0.000 0.000 0.219 377 L C 0.261 176.978 176.870 -0.254 0.000 1.134 377 L CA 0.902 55.562 54.840 -0.300 0.000 0.807 377 L CB -0.779 40.991 42.059 -0.481 0.000 0.927 377 L HN 0.497 nan 8.230 nan 0.000 0.447 378 E N 0.638 120.709 120.200 -0.215 0.000 2.271 378 E HA -0.196 4.154 4.350 -0.000 0.000 0.223 378 E C -0.326 176.221 176.600 -0.090 0.000 1.223 378 E CA -0.000 56.332 56.400 -0.113 0.000 0.704 378 E CB -1.460 28.222 29.700 -0.030 0.000 1.194 378 E HN 0.423 nan 8.360 nan 0.000 0.375 379 L N 1.091 122.183 121.223 -0.220 0.000 2.418 379 L HA 0.319 4.658 4.340 -0.000 0.000 0.265 379 L C 0.761 177.582 176.870 -0.080 0.000 1.143 379 L CA -0.264 54.463 54.840 -0.187 0.000 0.809 379 L CB 0.506 42.353 42.059 -0.353 0.000 1.124 379 L HN 0.181 nan 8.230 nan 0.000 0.456 380 D N -1.240 119.133 120.400 -0.045 0.000 2.374 380 D HA 0.161 4.800 4.640 -0.000 0.000 0.239 380 D C 0.319 176.551 176.300 -0.115 0.000 0.991 380 D CA -0.666 53.302 54.000 -0.053 0.000 0.960 380 D CB 1.008 41.773 40.800 -0.058 0.000 1.284 380 D HN 0.383 nan 8.370 nan 0.000 0.512 381 D N 0.249 120.604 120.400 -0.076 0.000 2.191 381 D HA -0.277 4.363 4.640 -0.000 0.000 0.190 381 D C 1.865 177.878 176.300 -0.478 0.000 1.007 381 D CA 2.533 56.453 54.000 -0.132 0.000 0.865 381 D CB -0.396 40.575 40.800 0.286 0.000 0.929 381 D HN 0.568 nan 8.370 nan 0.000 0.447 382 S N 0.385 115.675 115.700 -0.683 0.000 2.442 382 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 382 S C 1.441 175.834 174.600 -0.345 0.000 1.007 382 S CA 0.952 58.679 58.200 -0.788 0.000 0.965 382 S CB 0.072 62.696 63.200 -0.961 0.000 0.773 382 S HN 0.115 nan 8.310 nan 0.000 0.504 383 D N 1.939 122.190 120.400 -0.247 0.000 2.144 383 D HA 0.118 4.757 4.640 -0.000 0.000 0.207 383 D C 2.069 178.319 176.300 -0.084 0.000 0.970 383 D CA 0.858 54.786 54.000 -0.119 0.000 0.853 383 D CB -0.461 40.285 40.800 -0.092 0.000 1.007 383 D HN 0.339 nan 8.370 nan 0.000 0.469 384 L N 1.218 122.357 121.223 -0.140 0.000 2.043 384 L HA -0.220 4.119 4.340 -0.000 0.000 0.212 384 L C 2.602 179.377 176.870 -0.157 0.000 1.075 384 L CA 1.274 56.078 54.840 -0.061 0.000 0.752 384 L CB -0.478 41.522 42.059 -0.099 0.000 0.891 384 L HN -0.026 nan 8.230 nan 0.000 0.432 385 A N 0.440 122.974 122.820 -0.476 0.000 1.883 385 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 385 A C 2.125 179.746 177.584 0.060 0.000 1.186 385 A CA 1.828 53.664 52.037 -0.335 0.000 0.624 385 A CB -0.550 18.273 19.000 -0.295 0.000 0.822 385 A HN 0.329 nan 8.150 nan 0.000 0.444 386 I N -1.564 119.045 120.570 0.064 0.000 2.252 386 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 386 I C 2.334 178.560 176.117 0.182 0.000 1.102 386 I CA 1.116 62.495 61.300 0.132 0.000 1.385 386 I CB -1.736 36.329 38.000 0.108 0.000 1.064 386 I HN 0.402 nan 8.210 nan 0.000 0.414 387 F N 1.918 121.901 119.950 0.055 0.000 2.134 387 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 387 F C 2.425 178.285 175.800 0.099 0.000 1.097 387 F CA 1.397 59.451 58.000 0.091 0.000 1.264 387 F CB -0.422 38.639 39.000 0.101 0.000 1.001 387 F HN -0.108 nan 8.300 nan 0.000 0.479 388 I N -0.111 120.441 120.570 -0.030 0.000 2.493 388 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 388 I C 2.451 178.569 176.117 0.001 0.000 1.160 388 I CA 1.022 62.258 61.300 -0.107 0.000 1.445 388 I CB -0.472 37.514 38.000 -0.024 0.000 1.086 388 I HN 0.257 nan 8.210 nan 0.000 0.433 389 A N -0.139 122.751 122.820 0.116 0.000 1.897 389 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 389 A C 2.351 179.934 177.584 -0.002 0.000 1.181 389 A CA 1.280 53.377 52.037 0.099 0.000 0.620 389 A CB -0.794 18.270 19.000 0.107 0.000 0.821 389 A HN 0.202 nan 8.150 nan 0.000 0.443 390 V N 0.686 120.583 119.914 -0.027 0.000 2.233 390 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 390 V C 2.435 178.466 176.094 -0.106 0.000 1.050 390 V CA 2.206 64.484 62.300 -0.037 0.000 1.010 390 V CB -0.805 31.014 31.823 -0.007 0.000 0.637 390 V HN 0.584 nan 8.190 nan 0.000 0.444 391 I N -0.273 120.141 120.570 -0.260 0.000 2.091 391 I HA -0.366 3.804 4.170 -0.000 0.000 0.240 391 I C 2.348 178.410 176.117 -0.092 0.000 1.046 391 I CA 2.297 63.458 61.300 -0.231 0.000 1.306 391 I CB -0.495 37.305 38.000 -0.334 0.000 1.018 391 I HN 0.277 nan 8.210 nan 0.000 0.404 392 I N 0.305 120.835 120.570 -0.067 0.000 2.163 392 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 392 I C 1.386 177.523 176.117 0.033 0.000 1.085 392 I CA 0.999 62.285 61.300 -0.024 0.000 1.347 392 I CB -0.329 37.621 38.000 -0.084 0.000 1.044 392 I HN 0.201 nan 8.210 nan 0.000 0.408 393 L N 1.944 123.185 121.223 0.031 0.000 2.511 393 L HA 0.044 4.384 4.340 -0.000 0.000 0.239 393 L C 1.352 178.249 176.870 0.045 0.000 1.400 393 L CA 0.474 55.357 54.840 0.072 0.000 1.226 393 L CB -0.759 41.343 42.059 0.073 0.000 1.475 393 L HN 0.228 nan 8.230 nan 0.000 0.428 394 S N 0.622 116.345 115.700 0.038 0.000 2.310 394 S HA 0.225 4.695 4.470 -0.000 0.000 0.201 394 S C 1.616 176.221 174.600 0.010 0.000 1.032 394 S CA 0.995 59.202 58.200 0.012 0.000 0.993 394 S CB 0.225 63.420 63.200 -0.007 0.000 0.970 394 S HN 0.760 nan 8.310 nan 0.000 0.446 395 G N 1.531 110.331 108.800 0.001 0.000 2.376 395 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.208 395 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.208 395 G C 0.474 175.353 174.900 -0.035 0.000 1.032 395 G CA 0.492 45.589 45.100 -0.006 0.000 0.641 395 G HN 0.590 nan 8.290 nan 0.000 0.503 396 D N 1.050 121.420 120.400 -0.049 0.000 2.352 396 D HA 0.057 4.696 4.640 -0.000 0.000 0.232 396 D C 0.695 176.905 176.300 -0.149 0.000 1.055 396 D CA 0.046 54.000 54.000 -0.076 0.000 0.891 396 D CB 0.129 40.892 40.800 -0.063 0.000 0.897 396 D HN 0.258 nan 8.370 nan 0.000 0.529 397 R N 1.621 122.021 120.500 -0.166 0.000 2.490 397 R HA 0.315 4.655 4.340 -0.000 0.000 0.280 397 R C -2.257 173.870 176.300 -0.288 0.000 1.077 397 R CA -2.019 53.876 56.100 -0.343 0.000 1.065 397 R CB -0.318 29.872 30.300 -0.183 0.000 1.003 397 R HN 0.065 nan 8.270 nan 0.000 0.470 398 P HA 0.042 nan 4.420 nan 0.000 0.270 398 P C 0.599 177.896 177.300 -0.005 0.000 1.223 398 P CA 0.371 63.372 63.100 -0.165 0.000 0.785 398 P CB 0.498 32.120 31.700 -0.130 0.000 0.923 399 G N 1.102 109.912 108.800 0.017 0.000 2.230 399 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.270 399 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.270 399 G C 0.173 175.093 174.900 0.035 0.000 0.987 399 G CA 0.039 45.162 45.100 0.039 0.000 0.664 399 G HN 0.484 nan 8.290 nan 0.000 0.539 400 L N 0.785 122.022 121.223 0.023 0.000 2.660 400 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 400 L C 2.228 179.104 176.870 0.010 0.000 1.194 400 L CA -0.274 54.579 54.840 0.022 0.000 0.945 400 L CB 0.208 42.273 42.059 0.009 0.000 1.212 400 L HN 0.183 nan 8.230 nan 0.000 0.490 401 L N 2.704 123.933 121.223 0.009 0.000 1.910 401 L HA -0.138 4.202 4.340 -0.000 0.000 0.221 401 L C 1.215 178.083 176.870 -0.003 0.000 1.084 401 L CA 1.230 56.071 54.840 0.002 0.000 0.779 401 L CB -0.436 41.621 42.059 -0.003 0.000 0.888 401 L HN 0.665 nan 8.230 nan 0.000 0.432 402 N N 0.281 118.975 118.700 -0.009 0.000 2.469 402 N HA 0.136 4.876 4.740 -0.000 0.000 0.239 402 N C 0.455 175.961 175.510 -0.007 0.000 1.053 402 N CA -0.002 53.042 53.050 -0.009 0.000 0.937 402 N CB 1.841 40.319 38.487 -0.015 0.000 1.163 402 N HN -0.034 nan 8.380 nan 0.000 0.509 403 V N 3.745 123.657 119.914 -0.003 0.000 2.788 403 V HA -0.066 4.054 4.120 -0.000 0.000 0.251 403 V C 2.443 178.539 176.094 0.003 0.000 1.068 403 V CA 0.844 63.144 62.300 -0.000 0.000 1.090 403 V CB -0.214 31.607 31.823 -0.003 0.000 0.710 403 V HN 0.572 nan 8.190 nan 0.000 0.467 404 K N 0.870 121.271 120.400 0.002 0.000 2.001 404 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 404 K C 0.092 176.697 176.600 0.009 0.000 1.050 404 K CA 2.300 58.590 56.287 0.005 0.000 0.934 404 K CB -1.533 30.969 32.500 0.003 0.000 0.718 404 K HN 0.395 nan 8.250 nan 0.000 0.443 405 P HA -0.164 nan 4.420 nan 0.000 0.217 405 P C 1.751 179.061 177.300 0.017 0.000 1.148 405 P CA 1.349 64.453 63.100 0.006 0.000 0.828 405 P CB -0.107 31.589 31.700 -0.007 0.000 0.783 406 I N 0.255 120.836 120.570 0.018 0.000 2.226 406 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 406 I C 2.562 178.703 176.117 0.040 0.000 1.100 406 I CA 1.529 62.851 61.300 0.037 0.000 1.374 406 I CB -0.551 37.469 38.000 0.035 0.000 1.057 406 I HN -0.047 nan 8.210 nan 0.000 0.413 407 E N 0.408 120.625 120.200 0.030 0.000 2.150 407 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 407 E C 1.527 178.149 176.600 0.036 0.000 0.985 407 E CA 1.130 57.549 56.400 0.031 0.000 0.814 407 E CB -0.085 29.629 29.700 0.023 0.000 0.752 407 E HN 0.475 nan 8.360 nan 0.000 0.466 408 D N 0.560 120.979 120.400 0.032 0.000 2.224 408 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 408 D C 1.901 178.226 176.300 0.041 0.000 0.965 408 D CA 0.744 54.764 54.000 0.033 0.000 0.852 408 D CB 0.040 40.855 40.800 0.025 0.000 0.947 408 D HN 0.219 nan 8.370 nan 0.000 0.494 409 I N 0.346 120.944 120.570 0.048 0.000 2.333 409 I HA -0.169 4.000 4.170 -0.000 0.000 0.246 409 I C 2.533 178.688 176.117 0.063 0.000 1.106 409 I CA 0.609 61.944 61.300 0.059 0.000 1.411 409 I CB -0.084 37.960 38.000 0.074 0.000 1.082 409 I HN -0.058 nan 8.210 nan 0.000 0.420 410 Q N 0.870 120.707 119.800 0.062 0.000 2.079 410 Q HA -0.287 4.053 4.340 -0.000 0.000 0.200 410 Q C 1.789 177.834 176.000 0.074 0.000 0.974 410 Q CA 2.148 57.991 55.803 0.066 0.000 0.840 410 Q CB -0.053 28.720 28.738 0.058 0.000 0.898 410 Q HN 0.400 nan 8.270 nan 0.000 0.430 411 D N 0.111 120.550 120.400 0.066 0.000 2.172 411 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 411 D C 1.515 177.858 176.300 0.071 0.000 0.999 411 D CA 1.665 55.708 54.000 0.071 0.000 0.856 411 D CB -0.216 40.617 40.800 0.055 0.000 0.934 411 D HN 0.191 nan 8.370 nan 0.000 0.453 412 N N -0.790 117.947 118.700 0.062 0.000 2.109 412 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 412 N C 1.890 177.440 175.510 0.065 0.000 1.034 412 N CA 0.881 53.965 53.050 0.057 0.000 0.846 412 N CB -0.252 38.267 38.487 0.053 0.000 1.010 412 N HN 0.216 nan 8.380 nan 0.000 0.425 413 L N 0.265 121.533 121.223 0.076 0.000 2.043 413 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 413 L C 2.104 179.043 176.870 0.114 0.000 1.075 413 L CA 0.910 55.802 54.840 0.087 0.000 0.752 413 L CB -0.501 41.608 42.059 0.083 0.000 0.891 413 L HN 0.242 nan 8.230 nan 0.000 0.432 414 L N -0.993 120.314 121.223 0.140 0.000 2.083 414 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 414 L C 2.692 179.633 176.870 0.117 0.000 1.083 414 L CA 1.175 56.152 54.840 0.227 0.000 0.752 414 L CB -0.395 41.823 42.059 0.264 0.000 0.899 414 L HN 0.337 nan 8.230 nan 0.000 0.433 415 Q N -0.528 119.303 119.800 0.051 0.000 2.046 415 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 415 Q C 2.448 178.408 176.000 -0.066 0.000 0.975 415 Q CA 1.556 57.340 55.803 -0.032 0.000 0.836 415 Q CB -0.172 28.566 28.738 -0.000 0.000 0.896 415 Q HN 0.557 nan 8.270 nan 0.000 0.428 416 A N 0.770 123.586 122.820 -0.006 0.000 1.883 416 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 416 A C 1.996 179.564 177.584 -0.026 0.000 1.186 416 A CA 1.417 53.454 52.037 -0.001 0.000 0.624 416 A CB -0.794 18.230 19.000 0.041 0.000 0.822 416 A HN 0.396 nan 8.150 nan 0.000 0.444 417 L N 0.055 121.281 121.223 0.006 0.000 2.046 417 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 417 L C 2.266 179.027 176.870 -0.182 0.000 1.077 417 L CA 2.697 57.551 54.840 0.023 0.000 0.747 417 L CB -0.730 41.465 42.059 0.227 0.000 0.896 417 L HN 0.628 nan 8.230 nan 0.000 0.432 418 E N -0.990 118.913 120.200 -0.495 0.000 2.077 418 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 418 E C 2.158 178.526 176.600 -0.386 0.000 0.989 418 E CA 1.511 57.384 56.400 -0.879 0.000 0.800 418 E CB -0.244 28.858 29.700 -0.997 0.000 0.746 418 E HN 0.412 nan 8.360 nan 0.000 0.452 419 L N 1.114 122.202 121.223 -0.226 0.000 2.056 419 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 419 L C 2.395 179.218 176.870 -0.079 0.000 1.078 419 L CA 2.000 56.766 54.840 -0.122 0.000 0.749 419 L CB -0.870 41.143 42.059 -0.077 0.000 0.901 419 L HN 0.179 nan 8.230 nan 0.000 0.433 420 Q N -0.221 119.540 119.800 -0.066 0.000 2.002 420 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 420 Q C 2.150 178.147 176.000 -0.004 0.000 0.988 420 Q CA 2.410 58.195 55.803 -0.030 0.000 0.843 420 Q CB -0.651 28.075 28.738 -0.022 0.000 0.908 420 Q HN 0.580 nan 8.270 nan 0.000 0.420 421 L N 0.002 121.213 121.223 -0.020 0.000 2.079 421 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 421 L C 2.472 179.372 176.870 0.050 0.000 1.081 421 L CA 1.616 56.465 54.840 0.015 0.000 0.752 421 L CB -0.478 41.558 42.059 -0.038 0.000 0.896 421 L HN 0.219 nan 8.230 nan 0.000 0.433 422 K N 0.370 120.761 120.400 -0.014 0.000 2.062 422 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 422 K C 2.020 178.625 176.600 0.009 0.000 1.051 422 K CA 1.065 57.349 56.287 -0.005 0.000 0.941 422 K CB -0.110 32.365 32.500 -0.042 0.000 0.719 422 K HN 0.143 nan 8.250 nan 0.000 0.440 423 L N 0.141 121.361 121.223 -0.004 0.000 2.109 423 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 423 L C 1.857 178.713 176.870 -0.024 0.000 1.086 423 L CA 1.109 55.941 54.840 -0.014 0.000 0.760 423 L CB -0.306 41.741 42.059 -0.020 0.000 0.910 423 L HN 0.218 nan 8.230 nan 0.000 0.437 424 N N -1.065 117.635 118.700 0.001 0.000 2.463 424 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 424 N C -0.236 175.095 175.510 -0.298 0.000 1.078 424 N CA 0.571 53.569 53.050 -0.088 0.000 0.902 424 N CB 0.187 38.668 38.487 -0.009 0.000 0.970 424 N HN 0.319 nan 8.380 nan 0.000 0.451 425 H N -2.097 116.940 119.070 -0.054 0.000 2.695 425 H HA 0.277 4.833 4.556 -0.000 0.000 0.222 425 H C -2.033 173.272 175.328 -0.038 0.000 1.412 425 H CA -1.223 54.795 56.048 -0.049 0.000 1.347 425 H CB 1.267 30.995 29.762 -0.057 0.000 1.858 425 H HN 0.109 nan 8.280 nan 0.000 0.519 426 P HA -0.180 nan 4.420 nan 0.000 0.220 426 P C 1.127 178.440 177.300 0.021 0.000 1.144 426 P CA 1.250 64.359 63.100 0.015 0.000 0.800 426 P CB 0.568 32.262 31.700 -0.009 0.000 0.772 427 E N -1.266 118.950 120.200 0.027 0.000 2.340 427 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 427 E C 0.694 177.313 176.600 0.032 0.000 0.996 427 E CA 0.296 56.709 56.400 0.021 0.000 0.869 427 E CB -0.406 29.300 29.700 0.010 0.000 0.835 427 E HN 0.057 nan 8.360 nan 0.000 0.493 428 S N 1.879 117.616 115.700 0.061 0.000 2.503 428 S HA 0.055 4.525 4.470 -0.000 0.000 0.317 428 S C 0.149 174.758 174.600 0.016 0.000 1.162 428 S CA -0.101 58.120 58.200 0.036 0.000 1.124 428 S CB -0.191 63.028 63.200 0.031 0.000 1.207 428 S HN 0.028 nan 8.310 nan 0.000 0.538 429 S N 4.310 120.015 115.700 0.009 0.000 2.498 429 S HA 0.089 4.559 4.470 -0.000 0.000 0.281 429 S C 0.486 175.092 174.600 0.009 0.000 1.265 429 S CA -0.048 58.158 58.200 0.011 0.000 1.071 429 S CB -0.064 63.141 63.200 0.007 0.000 0.894 429 S HN 0.809 nan 8.310 nan 0.000 0.491 430 Q N 1.897 121.714 119.800 0.028 0.000 2.475 430 Q HA -0.208 4.132 4.340 -0.000 0.000 0.280 430 Q C 0.519 176.536 176.000 0.028 0.000 1.234 430 Q CA 0.581 56.410 55.803 0.043 0.000 0.873 430 Q CB -2.036 26.718 28.738 0.026 0.000 1.256 430 Q HN 0.795 nan 8.270 nan 0.000 0.475 431 L N -0.705 120.526 121.223 0.013 0.000 2.083 431 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 431 L C 1.839 178.719 176.870 0.016 0.000 1.083 431 L CA 2.003 56.815 54.840 -0.047 0.000 0.752 431 L CB -0.461 41.516 42.059 -0.136 0.000 0.899 431 L HN 0.371 nan 8.230 nan 0.000 0.433 432 F N 0.687 120.586 119.950 -0.085 0.000 2.043 432 F HA -0.323 4.204 4.527 -0.000 0.000 0.297 432 F C 2.360 178.140 175.800 -0.033 0.000 1.118 432 F CA 1.783 59.751 58.000 -0.053 0.000 1.202 432 F CB -1.175 37.814 39.000 -0.018 0.000 0.965 432 F HN 0.175 nan 8.300 nan 0.000 0.482 433 A N 0.271 123.030 122.820 -0.101 0.000 1.865 433 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 433 A C 2.299 179.807 177.584 -0.127 0.000 1.191 433 A CA 2.099 54.021 52.037 -0.192 0.000 0.623 433 A CB -0.877 18.077 19.000 -0.077 0.000 0.826 433 A HN 0.494 nan 8.150 nan 0.000 0.444 434 K N -1.001 119.355 120.400 -0.074 0.000 2.160 434 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 434 K C 1.857 178.415 176.600 -0.071 0.000 1.047 434 K CA 1.456 57.707 56.287 -0.060 0.000 0.930 434 K CB -0.345 32.118 32.500 -0.062 0.000 0.720 434 K HN 0.443 nan 8.250 nan 0.000 0.450 435 L N 0.928 122.076 121.223 -0.124 0.000 2.131 435 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 435 L C 1.784 178.593 176.870 -0.101 0.000 1.087 435 L CA 1.312 56.040 54.840 -0.187 0.000 0.767 435 L CB -0.198 41.672 42.059 -0.314 0.000 0.917 435 L HN 0.068 nan 8.230 nan 0.000 0.441 436 L N -0.636 120.530 121.223 -0.094 0.000 2.083 436 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 436 L C 2.634 179.530 176.870 0.044 0.000 1.083 436 L CA 1.285 56.122 54.840 -0.005 0.000 0.752 436 L CB -0.610 41.331 42.059 -0.197 0.000 0.899 436 L HN 0.416 nan 8.230 nan 0.000 0.433 437 Q N -0.285 119.521 119.800 0.010 0.000 2.119 437 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 437 Q C 1.874 177.933 176.000 0.097 0.000 0.972 437 Q CA 0.774 56.600 55.803 0.038 0.000 0.847 437 Q CB -0.195 28.555 28.738 0.020 0.000 0.903 437 Q HN 0.312 nan 8.270 nan 0.000 0.433 438 K N 0.742 121.235 120.400 0.155 0.000 2.442 438 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 438 K C 1.708 178.446 176.600 0.230 0.000 1.044 438 K CA 0.871 57.328 56.287 0.284 0.000 0.941 438 K CB -0.145 32.635 32.500 0.467 0.000 0.759 438 K HN 0.369 nan 8.250 nan 0.000 0.472 439 M N 0.290 120.014 119.600 0.207 0.000 2.374 439 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 439 M C 2.089 178.413 176.300 0.040 0.000 1.067 439 M CA 1.631 57.027 55.300 0.159 0.000 1.103 439 M CB -0.389 32.316 32.600 0.175 0.000 1.402 439 M HN 0.207 nan 8.290 nan 0.000 0.444 440 T N -2.803 111.773 114.554 0.036 0.000 2.904 440 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 440 T C 1.057 175.733 174.700 -0.040 0.000 1.059 440 T CA 1.641 63.742 62.100 0.002 0.000 1.137 440 T CB -0.377 68.500 68.868 0.014 0.000 0.879 440 T HN 0.273 nan 8.240 nan 0.000 0.467 441 D N 1.296 121.665 120.400 -0.052 0.000 2.117 441 D HA 0.063 4.703 4.640 -0.000 0.000 0.198 441 D C 2.089 178.176 176.300 -0.355 0.000 0.982 441 D CA 0.791 54.703 54.000 -0.146 0.000 0.828 441 D CB -0.353 40.417 40.800 -0.050 0.000 0.967 441 D HN 0.315 nan 8.370 nan 0.000 0.464 442 L N 0.418 121.393 121.223 -0.415 0.000 2.013 442 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 442 L C 2.575 179.340 176.870 -0.174 0.000 1.073 442 L CA 1.191 55.795 54.840 -0.393 0.000 0.753 442 L CB -0.387 41.549 42.059 -0.205 0.000 0.890 442 L HN 0.071 nan 8.230 nan 0.000 0.432 443 R N -0.060 120.385 120.500 -0.092 0.000 2.070 443 R HA -0.172 4.167 4.340 -0.000 0.000 0.233 443 R C 2.218 178.492 176.300 -0.043 0.000 1.137 443 R CA 1.508 57.591 56.100 -0.029 0.000 0.945 443 R CB -0.674 29.620 30.300 -0.010 0.000 0.845 443 R HN 0.514 nan 8.270 nan 0.000 0.430 444 Q N 0.083 119.840 119.800 -0.072 0.000 2.112 444 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 444 Q C 2.103 178.040 176.000 -0.105 0.000 0.987 444 Q CA 1.332 57.092 55.803 -0.072 0.000 0.858 444 Q CB -0.107 28.589 28.738 -0.070 0.000 0.905 444 Q HN 0.232 nan 8.270 nan 0.000 0.420 445 I N -0.067 120.396 120.570 -0.179 0.000 2.127 445 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 445 I C 2.361 178.375 176.117 -0.173 0.000 1.075 445 I CA 1.203 62.343 61.300 -0.267 0.000 1.334 445 I CB -1.555 36.162 38.000 -0.472 0.000 1.040 445 I HN 0.076 nan 8.210 nan 0.000 0.405 446 V N 0.799 120.681 119.914 -0.052 0.000 2.255 446 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 446 V C 2.593 178.762 176.094 0.125 0.000 1.051 446 V CA 2.470 64.850 62.300 0.133 0.000 1.018 446 V CB -1.244 30.695 31.823 0.193 0.000 0.641 446 V HN 0.438 nan 8.190 nan 0.000 0.445 447 T N -0.217 114.377 114.554 0.066 0.000 2.555 447 T HA -0.325 4.025 4.350 -0.000 0.000 0.264 447 T C 1.900 176.617 174.700 0.029 0.000 1.083 447 T CA 2.172 64.305 62.100 0.055 0.000 1.179 447 T CB -0.431 68.449 68.868 0.021 0.000 0.863 447 T HN 0.731 nan 8.240 nan 0.000 0.412 448 E N -0.173 120.011 120.200 -0.026 0.000 2.208 448 E HA -0.325 4.025 4.350 -0.000 0.000 0.202 448 E C 2.066 178.629 176.600 -0.062 0.000 1.014 448 E CA 1.452 57.808 56.400 -0.073 0.000 0.819 448 E CB -0.154 29.466 29.700 -0.133 0.000 0.735 448 E HN 0.551 nan 8.360 nan 0.000 0.469 449 H N -0.040 119.001 119.070 -0.048 0.000 2.299 449 H HA -0.083 4.473 4.556 -0.000 0.000 0.302 449 H C 2.327 177.629 175.328 -0.043 0.000 1.078 449 H CA 1.737 57.788 56.048 0.004 0.000 1.323 449 H CB -0.298 29.481 29.762 0.028 0.000 1.381 449 H HN 0.106 nan 8.280 nan 0.000 0.498 450 V N 1.265 121.226 119.914 0.079 0.000 2.317 450 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 450 V C 2.581 178.639 176.094 -0.060 0.000 1.065 450 V CA 2.032 64.280 62.300 -0.086 0.000 1.049 450 V CB -0.589 31.268 31.823 0.056 0.000 0.651 450 V HN 0.428 nan 8.190 nan 0.000 0.450 451 Q N -0.794 118.991 119.800 -0.024 0.000 2.002 451 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 451 Q C 2.382 178.339 176.000 -0.073 0.000 0.988 451 Q CA 2.029 57.801 55.803 -0.051 0.000 0.843 451 Q CB -0.301 28.399 28.738 -0.063 0.000 0.908 451 Q HN 0.546 nan 8.270 nan 0.000 0.420 452 L N 0.153 121.328 121.223 -0.079 0.000 2.081 452 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 452 L C 2.275 179.146 176.870 0.002 0.000 1.080 452 L CA 0.647 55.404 54.840 -0.139 0.000 0.754 452 L CB -0.214 41.685 42.059 -0.266 0.000 0.893 452 L HN 0.284 nan 8.230 nan 0.000 0.433 453 L N -0.898 120.380 121.223 0.092 0.000 2.017 453 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 453 L C 2.628 179.479 176.870 -0.031 0.000 1.073 453 L CA 1.689 56.550 54.840 0.036 0.000 0.745 453 L CB -0.715 41.254 42.059 -0.150 0.000 0.894 453 L HN 0.274 nan 8.230 nan 0.000 0.432 454 Q N -0.746 119.018 119.800 -0.060 0.000 2.061 454 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 454 Q C 2.338 178.308 176.000 -0.050 0.000 0.984 454 Q CA 1.881 57.656 55.803 -0.047 0.000 0.846 454 Q CB -0.704 28.009 28.738 -0.043 0.000 0.902 454 Q HN 0.403 nan 8.270 nan 0.000 0.421 455 V N 1.464 121.333 119.914 -0.076 0.000 2.252 455 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 455 V C 2.354 178.389 176.094 -0.098 0.000 1.056 455 V CA 1.536 63.777 62.300 -0.098 0.000 1.022 455 V CB -0.617 31.116 31.823 -0.150 0.000 0.641 455 V HN 0.313 nan 8.190 nan 0.000 0.445 456 I N 0.154 120.656 120.570 -0.113 0.000 2.423 456 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 456 I C 2.330 178.434 176.117 -0.021 0.000 1.151 456 I CA 1.669 62.902 61.300 -0.111 0.000 1.421 456 I CB -1.150 36.795 38.000 -0.092 0.000 1.079 456 I HN 0.431 nan 8.210 nan 0.000 0.431 457 K N 1.070 121.465 120.400 -0.008 0.000 2.486 457 K HA -0.087 4.233 4.320 -0.000 0.000 0.194 457 K C 1.652 178.258 176.600 0.010 0.000 1.033 457 K CA 0.699 56.996 56.287 0.017 0.000 1.004 457 K CB 0.308 32.815 32.500 0.011 0.000 0.798 457 K HN 0.303 nan 8.250 nan 0.000 0.495 458 K N -1.310 119.084 120.400 -0.009 0.000 2.380 458 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 458 K C 1.959 178.554 176.600 -0.008 0.000 1.201 458 K CA 0.667 56.949 56.287 -0.009 0.000 0.916 458 K CB 0.160 32.648 32.500 -0.021 0.000 1.187 458 K HN 0.008 nan 8.250 nan 0.000 0.498 459 T N 1.566 116.105 114.554 -0.025 0.000 2.674 459 T HA -0.095 4.254 4.350 -0.000 0.000 0.265 459 T C 0.392 175.107 174.700 0.026 0.000 1.039 459 T CA 1.210 63.298 62.100 -0.019 0.000 1.150 459 T CB 0.002 68.831 68.868 -0.065 0.000 0.864 459 T HN 0.002 nan 8.240 nan 0.000 0.427 460 E N 2.326 122.558 120.200 0.053 0.000 2.035 460 E HA 0.236 4.586 4.350 -0.000 0.000 0.271 460 E C 1.112 177.760 176.600 0.080 0.000 0.953 460 E CA -0.074 56.387 56.400 0.101 0.000 0.777 460 E CB 1.191 31.013 29.700 0.202 0.000 1.104 460 E HN 0.615 nan 8.360 nan 0.000 0.408 461 T N -1.188 113.402 114.554 0.059 0.000 2.951 461 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 461 T C 0.865 175.596 174.700 0.051 0.000 1.073 461 T CA 0.957 63.085 62.100 0.047 0.000 1.134 461 T CB -0.018 68.870 68.868 0.033 0.000 0.884 461 T HN 0.311 nan 8.240 nan 0.000 0.479 462 D N -0.003 120.432 120.400 0.059 0.000 2.339 462 D HA 0.146 4.786 4.640 -0.000 0.000 0.217 462 D C 0.749 177.090 176.300 0.068 0.000 1.050 462 D CA -0.208 53.824 54.000 0.053 0.000 0.856 462 D CB -0.207 40.619 40.800 0.044 0.000 0.922 462 D HN 0.411 nan 8.370 nan 0.000 0.518 463 M N 1.677 121.336 119.600 0.098 0.000 2.274 463 M HA 0.204 4.684 4.480 -0.000 0.000 0.344 463 M C -0.647 175.719 176.300 0.110 0.000 1.161 463 M CA -0.283 55.094 55.300 0.128 0.000 1.126 463 M CB 1.227 33.954 32.600 0.211 0.000 1.522 463 M HN -0.125 nan 8.290 nan 0.000 0.461 464 S N 4.809 120.570 115.700 0.102 0.000 2.472 464 S HA 0.550 5.020 4.470 -0.000 0.000 0.303 464 S C 0.102 174.758 174.600 0.094 0.000 1.099 464 S CA -1.085 57.159 58.200 0.074 0.000 1.077 464 S CB 1.292 64.509 63.200 0.029 0.000 1.031 464 S HN 0.771 nan 8.310 nan 0.000 0.487 465 L N 1.580 122.860 121.223 0.095 0.000 2.635 465 L HA 0.470 4.810 4.340 -0.000 0.000 0.144 465 L C 0.533 177.486 176.870 0.139 0.000 1.632 465 L CA -0.392 54.523 54.840 0.126 0.000 2.943 465 L CB -0.150 41.989 42.059 0.134 0.000 3.002 465 L HN 0.709 nan 8.230 nan 0.000 0.812 466 H N -1.135 117.972 119.070 0.062 0.000 3.129 466 H HA 0.161 4.717 4.556 -0.000 0.000 0.342 466 H C -2.268 173.094 175.328 0.056 0.000 1.092 466 H CA -1.182 54.896 56.048 0.050 0.000 1.310 466 H CB 2.432 32.217 29.762 0.039 0.000 1.932 466 H HN 0.015 nan 8.280 nan 0.000 0.507 467 P HA -0.240 nan 4.420 nan 0.000 0.216 467 P C 1.938 179.337 177.300 0.164 0.000 1.167 467 P CA 1.052 64.238 63.100 0.145 0.000 0.914 467 P CB 0.378 32.142 31.700 0.106 0.000 0.793 468 L N -0.922 120.427 121.223 0.211 0.000 1.978 468 L HA -0.195 4.145 4.340 -0.000 0.000 0.218 468 L C 2.103 178.997 176.870 0.040 0.000 1.075 468 L CA 2.309 57.191 54.840 0.069 0.000 0.767 468 L CB -1.624 40.420 42.059 -0.025 0.000 0.890 468 L HN -0.023 nan 8.230 nan 0.000 0.434 469 L N -0.087 121.189 121.223 0.087 0.000 2.079 469 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 469 L C 2.801 179.826 176.870 0.259 0.000 1.081 469 L CA 1.641 56.577 54.840 0.159 0.000 0.752 469 L CB -1.358 40.840 42.059 0.231 0.000 0.896 469 L HN 0.469 nan 8.230 nan 0.000 0.433 470 Q N -1.002 118.936 119.800 0.231 0.000 2.123 470 Q HA -0.220 4.120 4.340 -0.000 0.000 0.199 470 Q C 1.996 178.077 176.000 0.136 0.000 0.966 470 Q CA 1.099 57.038 55.803 0.227 0.000 0.845 470 Q CB -0.018 28.811 28.738 0.153 0.000 0.907 470 Q HN 0.345 nan 8.270 nan 0.000 0.439 471 E N 0.925 121.163 120.200 0.064 0.000 2.268 471 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 471 E C 1.623 178.182 176.600 -0.067 0.000 0.995 471 E CA 0.727 57.131 56.400 0.007 0.000 0.836 471 E CB 0.042 29.742 29.700 0.001 0.000 0.763 471 E HN 0.224 nan 8.360 nan 0.000 0.491 472 I N -0.101 120.386 120.570 -0.139 0.000 2.233 472 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 472 I C 1.601 177.512 176.117 -0.342 0.000 1.093 472 I CA 1.168 62.289 61.300 -0.298 0.000 1.380 472 I CB -1.214 36.553 38.000 -0.390 0.000 1.067 472 I HN 0.161 nan 8.210 nan 0.000 0.413 473 Y N 1.290 121.584 120.300 -0.011 0.000 2.439 473 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 473 Y C 1.369 177.261 175.900 -0.013 0.000 1.130 473 Y CA -0.206 57.884 58.100 -0.017 0.000 1.254 473 Y CB -0.620 37.838 38.460 -0.003 0.000 1.000 473 Y HN 0.003 nan 8.280 nan 0.000 0.554 474 K N 2.591 123.051 120.400 0.100 0.000 2.255 474 K HA -0.113 4.207 4.320 -0.000 0.000 0.269 474 K C -0.773 175.849 176.600 0.037 0.000 1.158 474 K CA 0.465 56.791 56.287 0.064 0.000 1.155 474 K CB -1.401 31.120 32.500 0.035 0.000 0.889 474 K HN 0.224 nan 8.250 nan 0.000 0.440 475 D N 2.123 122.560 120.400 0.061 0.000 2.828 475 D HA -0.247 4.393 4.640 -0.000 0.000 0.241 475 D C -0.220 176.116 176.300 0.060 0.000 1.142 475 D CA 0.856 54.893 54.000 0.061 0.000 0.755 475 D CB -1.077 39.754 40.800 0.051 0.000 1.014 475 D HN 0.547 nan 8.370 nan 0.000 0.420 476 L N 0.000 121.269 121.223 0.076 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 476 L CA 0.000 54.883 54.840 0.072 0.000 0.813 476 L CB 0.000 42.080 42.059 0.034 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502