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 3ir2_1_A DATA FIRST_RESID 194 DATA SEQUENCE RHSMDPPTFT FNFNNEPWVR GRHETYLCYE VERMHNDTWV KLNQRRGFLA DATA SEQUENCE NQAPHKHGFL EGRHAELCFL DVIPFWKLDL DQDYRVTCFT SWSPCFSCAQ DATA SEQUENCE EMAKFISKNK HVSLCIKTAR IYDDQGRAQE GLRTLAEAGA KISIMTYSEF DATA SEQUENCE KHCWDTFVDH QGAPFQPWDG LDEHSQDLSG RLRAILQN 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 194 R HA 0.000 nan 4.340 nan 0.000 0.208 194 R C 0.000 176.102 176.300 -0.330 0.000 0.893 194 R CA 0.000 55.986 56.100 -0.190 0.000 0.921 194 R CB 0.000 30.234 30.300 -0.110 0.000 0.687 195 H N 0.316 119.401 119.070 0.024 0.000 2.821 195 H HA 0.669 5.277 4.556 0.087 0.000 0.373 195 H C -0.305 175.114 175.328 0.153 0.000 1.165 195 H CA -0.598 55.485 56.048 0.057 0.000 1.154 195 H CB 2.648 32.449 29.762 0.065 0.000 1.765 195 H HN 0.716 nan 8.280 nan 0.000 0.549 196 S N 1.002 116.853 115.700 0.251 0.000 2.617 196 S HA 0.159 4.681 4.470 0.087 0.000 0.259 196 S C 0.603 175.331 174.600 0.212 0.000 1.301 196 S CA -0.557 57.773 58.200 0.216 0.000 0.984 196 S CB 0.558 63.734 63.200 -0.041 0.000 0.954 196 S HN 0.484 nan 8.310 nan 0.000 0.572 197 M N 1.839 121.402 119.600 -0.061 0.000 2.217 197 M HA 0.118 4.650 4.480 0.087 0.000 0.354 197 M C -0.368 175.830 176.300 -0.170 0.000 1.225 197 M CA -0.335 54.800 55.300 -0.275 0.000 1.137 197 M CB 0.408 32.584 32.600 -0.706 0.000 1.576 197 M HN 0.564 nan 8.290 nan 0.000 0.461 198 D N 5.738 126.092 120.400 -0.078 0.000 2.458 198 D HA 0.107 4.799 4.640 0.087 0.000 0.243 198 D C -1.952 174.325 176.300 -0.038 0.000 1.146 198 D CA -1.174 52.790 54.000 -0.060 0.000 0.877 198 D CB 1.134 41.924 40.800 -0.018 0.000 1.176 198 D HN 0.313 nan 8.370 nan 0.000 0.461 199 P HA -0.081 nan 4.420 nan 0.000 0.216 199 P C -1.638 175.828 177.300 0.276 0.000 1.153 199 P CA 1.252 64.420 63.100 0.114 0.000 0.848 199 P CB -0.549 31.238 31.700 0.145 0.000 0.787 200 P HA -0.092 nan 4.420 nan 0.000 0.218 200 P C 1.508 178.875 177.300 0.111 0.000 1.149 200 P CA 1.747 64.933 63.100 0.144 0.000 0.817 200 P CB -0.710 31.031 31.700 0.068 0.000 0.785 201 T N -0.648 113.932 114.554 0.044 0.000 2.708 201 T HA -0.179 4.223 4.350 0.087 0.000 0.266 201 T C 1.440 176.111 174.700 -0.050 0.000 1.037 201 T CA 1.204 63.273 62.100 -0.052 0.000 1.146 201 T CB -1.048 67.744 68.868 -0.127 0.000 0.865 201 T HN 0.036 nan 8.240 nan 0.000 0.435 202 F N 1.975 121.881 119.950 -0.074 0.000 2.069 202 F HA -0.177 4.409 4.527 0.097 0.000 0.298 202 F C 2.501 178.410 175.800 0.180 0.000 1.113 202 F CA 1.635 59.663 58.000 0.048 0.000 1.214 202 F CB -0.909 38.124 39.000 0.054 0.000 0.978 202 F HN 0.051 nan 8.300 nan 0.000 0.474 203 T N 0.700 115.392 114.554 0.231 0.000 2.746 203 T HA -0.231 4.171 4.350 0.087 0.000 0.267 203 T C 1.710 176.284 174.700 -0.210 0.000 1.039 203 T CA 1.693 63.829 62.100 0.060 0.000 1.142 203 T CB -0.822 68.202 68.868 0.259 0.000 0.866 203 T HN 0.378 nan 8.240 nan 0.000 0.444 204 F N 2.439 122.262 119.950 -0.212 0.000 2.102 204 F HA -0.095 4.492 4.527 0.099 0.000 0.298 204 F C 2.192 177.776 175.800 -0.361 0.000 1.105 204 F CA 1.216 59.063 58.000 -0.255 0.000 1.239 204 F CB -0.236 38.665 39.000 -0.164 0.000 0.991 204 F HN 0.087 nan 8.300 nan 0.000 0.474 205 N N -0.780 117.769 118.700 -0.251 0.000 2.333 205 N HA -0.094 4.698 4.740 0.087 0.000 0.178 205 N C 1.539 176.624 175.510 -0.707 0.000 1.018 205 N CA 1.044 53.830 53.050 -0.440 0.000 0.882 205 N CB -0.271 37.997 38.487 -0.365 0.000 0.984 205 N HN 0.293 nan 8.380 nan 0.000 0.434 206 F N 1.036 120.574 119.950 -0.686 0.000 2.746 206 F HA 0.157 4.745 4.527 0.101 0.000 0.297 206 F C 0.843 176.171 175.800 -0.786 0.000 1.113 206 F CA -0.617 57.027 58.000 -0.593 0.000 1.367 206 F CB -0.243 38.372 39.000 -0.642 0.000 1.111 206 F HN -0.147 nan 8.300 nan 0.000 0.590 207 N N 2.364 120.373 118.700 -1.151 0.000 2.132 207 N HA -0.197 4.595 4.740 0.087 0.000 0.280 207 N C 0.511 175.526 175.510 -0.826 0.000 1.318 207 N CA 0.397 52.517 53.050 -1.550 0.000 0.822 207 N CB 0.041 37.814 38.487 -1.192 0.000 1.058 207 N HN 0.237 nan 8.380 nan 0.000 0.489 208 N N 1.327 119.745 118.700 -0.469 0.000 2.268 208 N HA -0.009 4.783 4.740 0.087 0.000 0.204 208 N C -0.288 175.060 175.510 -0.269 0.000 1.124 208 N CA -0.287 52.679 53.050 -0.140 0.000 0.838 208 N CB 0.009 38.652 38.487 0.260 0.000 0.994 208 N HN 0.520 nan 8.380 nan 0.000 0.489 209 E N 2.504 122.458 120.200 -0.410 0.000 2.415 209 E HA 0.090 4.492 4.350 0.087 0.000 0.260 209 E C -1.452 174.844 176.600 -0.507 0.000 1.016 209 E CA -1.685 54.356 56.400 -0.597 0.000 0.924 209 E CB 0.946 30.469 29.700 -0.296 0.000 0.961 209 E HN 0.127 nan 8.360 nan 0.000 0.459 210 P HA -0.098 nan 4.420 nan 0.000 0.217 210 P C 0.170 177.161 177.300 -0.515 0.000 1.151 210 P CA 1.121 63.873 63.100 -0.580 0.000 0.828 210 P CB -0.060 31.161 31.700 -0.800 0.000 0.788 211 W N 1.656 122.883 121.300 -0.122 0.000 3.387 211 W HA 0.237 4.969 4.660 0.119 0.000 0.403 211 W C 0.549 177.029 176.519 -0.065 0.000 1.073 211 W CA -0.629 56.678 57.345 -0.064 0.000 1.866 211 W CB -0.114 29.322 29.460 -0.041 0.000 0.981 211 W HN -0.216 nan 8.180 nan 0.000 0.802 212 V N -1.673 118.269 119.914 0.047 0.000 2.960 212 V HA 0.716 4.888 4.120 0.087 0.000 0.315 212 V C -0.105 175.993 176.094 0.007 0.000 1.087 212 V CA -1.431 60.878 62.300 0.014 0.000 0.982 212 V CB 2.106 33.876 31.823 -0.089 0.000 1.039 212 V HN -0.132 nan 8.190 nan 0.000 0.437 213 R N 0.468 120.991 120.500 0.039 0.000 2.930 213 R HA 0.805 5.197 4.340 0.087 0.000 0.257 213 R C 0.776 177.132 176.300 0.093 0.000 1.107 213 R CA -0.226 55.919 56.100 0.075 0.000 0.999 213 R CB 1.278 31.640 30.300 0.104 0.000 1.209 213 R HN 1.828 nan 8.270 nan 0.000 0.486 214 G N 0.724 109.620 108.800 0.159 0.000 2.179 214 G HA2 -0.254 3.758 3.960 0.087 0.000 0.220 214 G HA3 -0.254 3.758 3.960 0.087 0.000 0.220 214 G C -0.158 174.937 174.900 0.325 0.000 0.990 214 G CA -0.135 45.132 45.100 0.278 0.000 0.646 214 G HN 0.385 nan 8.290 nan 0.000 0.517 215 R N 1.754 122.346 120.500 0.152 0.000 4.138 215 R HA 0.332 4.724 4.340 0.087 0.000 0.206 215 R C 1.767 178.203 176.300 0.227 0.000 1.667 215 R CA 0.163 56.328 56.100 0.108 0.000 1.481 215 R CB -0.426 29.821 30.300 -0.089 0.000 1.388 215 R HN 0.742 nan 8.270 nan 0.000 0.776 216 H N -0.725 118.470 119.070 0.208 0.000 2.495 216 H HA 0.079 4.679 4.556 0.075 0.000 0.287 216 H C -0.251 175.119 175.328 0.070 0.000 1.033 216 H CA 0.316 56.416 56.048 0.086 0.000 1.307 216 H CB 0.436 30.225 29.762 0.044 0.000 1.401 216 H HN 0.337 nan 8.280 nan 0.000 0.555 217 E N 1.434 121.562 120.200 -0.120 0.000 2.342 217 E HA 0.262 4.664 4.350 0.087 0.000 0.257 217 E C -0.490 176.172 176.600 0.104 0.000 1.150 217 E CA -0.294 56.105 56.400 -0.002 0.000 0.926 217 E CB 1.064 30.771 29.700 0.012 0.000 1.074 217 E HN 0.096 nan 8.360 nan 0.000 0.449 218 T N 1.567 116.131 114.554 0.016 0.000 2.809 218 T HA 0.318 4.720 4.350 0.087 0.000 0.284 218 T C -1.253 173.411 174.700 -0.060 0.000 0.992 218 T CA -0.511 61.618 62.100 0.049 0.000 0.957 218 T CB 0.157 69.032 68.868 0.012 0.000 0.942 218 T HN 0.221 nan 8.240 nan 0.000 0.439 219 Y N 2.344 122.596 120.300 -0.080 0.000 2.334 219 Y HA 0.668 5.266 4.550 0.080 0.000 0.328 219 Y C -0.025 175.927 175.900 0.087 0.000 1.130 219 Y CA -1.130 56.992 58.100 0.036 0.000 1.163 219 Y CB 1.356 39.860 38.460 0.074 0.000 1.207 219 Y HN 0.457 nan 8.280 nan 0.000 0.471 220 L N 3.773 125.165 121.223 0.283 0.000 2.446 220 L HA 0.559 4.951 4.340 0.087 0.000 0.268 220 L C -1.632 175.365 176.870 0.211 0.000 0.975 220 L CA -0.303 54.660 54.840 0.206 0.000 0.848 220 L CB 0.488 42.593 42.059 0.077 0.000 1.225 220 L HN 0.703 nan 8.230 nan 0.000 0.410 221 C N 4.185 123.541 119.300 0.093 0.000 2.330 221 C HA 0.657 5.169 4.460 0.087 0.000 0.344 221 C C -0.467 174.471 174.990 -0.088 0.000 1.273 221 C CA -0.588 58.221 59.018 -0.348 0.000 1.879 221 C CB 0.016 27.171 27.740 -0.975 0.000 2.376 221 C HN 0.691 nan 8.230 nan 0.000 0.534 222 Y N -0.128 120.172 120.300 -0.001 0.000 2.499 222 Y HA 0.836 5.437 4.550 0.085 0.000 0.347 222 Y C -0.465 175.675 175.900 0.401 0.000 0.987 222 Y CA -1.152 57.066 58.100 0.196 0.000 1.044 222 Y CB 0.862 39.475 38.460 0.255 0.000 1.245 222 Y HN 0.624 nan 8.280 nan 0.000 0.461 223 E N 1.640 122.125 120.200 0.476 0.000 2.343 223 E HA 0.729 5.131 4.350 0.087 0.000 0.270 223 E C -1.662 175.070 176.600 0.219 0.000 0.895 223 E CA -1.308 55.295 56.400 0.339 0.000 0.767 223 E CB 3.304 33.218 29.700 0.358 0.000 1.248 223 E HN 0.531 nan 8.360 nan 0.000 0.440 224 V N 1.622 121.601 119.914 0.109 0.000 2.709 224 V HA 0.370 4.542 4.120 0.087 0.000 0.308 224 V C -0.713 175.451 176.094 0.117 0.000 1.062 224 V CA -0.779 61.571 62.300 0.083 0.000 0.901 224 V CB 1.964 33.758 31.823 -0.050 0.000 1.003 224 V HN 0.640 nan 8.190 nan 0.000 0.425 225 E N 2.403 122.689 120.200 0.143 0.000 2.256 225 E HA 0.660 5.062 4.350 0.087 0.000 0.267 225 E C -0.775 176.083 176.600 0.429 0.000 0.892 225 E CA -0.906 55.630 56.400 0.225 0.000 0.775 225 E CB 2.834 32.606 29.700 0.119 0.000 1.207 225 E HN 0.578 nan 8.360 nan 0.000 0.420 226 R N 2.420 123.175 120.500 0.425 0.000 2.562 226 R HA 0.385 4.777 4.340 0.087 0.000 0.298 226 R C -0.912 175.555 176.300 0.279 0.000 0.961 226 R CA -0.944 55.325 56.100 0.282 0.000 0.881 226 R CB 1.030 31.393 30.300 0.106 0.000 1.159 226 R HN 0.488 nan 8.270 nan 0.000 0.450 227 M N 4.517 124.122 119.600 0.009 0.000 2.251 227 M HA 0.096 4.628 4.480 0.087 0.000 0.346 227 M C -1.356 174.855 176.300 -0.148 0.000 1.499 227 M CA 0.624 55.686 55.300 -0.397 0.000 1.128 227 M CB -0.013 32.132 32.600 -0.758 0.000 1.809 227 M HN 0.517 nan 8.290 nan 0.000 0.464 228 H N 5.784 124.743 119.070 -0.186 0.000 2.727 228 H HA 0.282 4.890 4.556 0.087 0.000 0.330 228 H C -0.479 174.777 175.328 -0.120 0.000 0.986 228 H CA -0.258 55.722 56.048 -0.114 0.000 1.251 228 H CB 0.635 30.369 29.762 -0.048 0.000 1.493 228 H HN 0.826 nan 8.280 nan 0.000 0.515 229 N N 4.965 123.403 118.700 -0.437 0.000 2.699 229 N HA -0.210 4.582 4.740 0.087 0.000 0.256 229 N C -0.353 175.040 175.510 -0.195 0.000 0.993 229 N CA 1.600 54.468 53.050 -0.303 0.000 0.759 229 N CB -0.812 37.502 38.487 -0.288 0.000 0.906 229 N HN 0.871 nan 8.380 nan 0.000 0.541 230 D N -3.829 116.433 120.400 -0.230 0.000 3.028 230 D HA -0.155 4.537 4.640 0.087 0.000 0.207 230 D C -0.405 175.752 176.300 -0.238 0.000 1.100 230 D CA 1.636 55.497 54.000 -0.231 0.000 0.995 230 D CB -1.411 39.300 40.800 -0.150 0.000 1.108 230 D HN 0.466 nan 8.370 nan 0.000 0.421 231 T N 0.106 114.539 114.554 -0.203 0.000 2.841 231 T HA 0.409 4.811 4.350 0.087 0.000 0.283 231 T C -0.039 174.595 174.700 -0.111 0.000 1.000 231 T CA -0.537 61.495 62.100 -0.113 0.000 0.977 231 T CB 1.130 70.002 68.868 0.007 0.000 0.979 231 T HN 0.035 nan 8.240 nan 0.000 0.446 232 W N 2.359 123.683 121.300 0.041 0.000 2.304 232 W HA 0.483 5.196 4.660 0.089 0.000 0.313 232 W C -0.388 176.160 176.519 0.049 0.000 1.323 232 W CA -0.623 56.749 57.345 0.044 0.000 1.223 232 W CB 0.664 30.150 29.460 0.043 0.000 1.237 232 W HN 0.287 nan 8.180 nan 0.000 0.535 233 V N 4.774 124.889 119.914 0.335 0.000 2.444 233 V HA 0.211 4.384 4.120 0.087 0.000 0.294 233 V C 0.050 176.252 176.094 0.179 0.000 1.022 233 V CA -1.761 60.655 62.300 0.193 0.000 0.850 233 V CB 1.277 33.161 31.823 0.102 0.000 0.992 233 V HN 0.382 nan 8.190 nan 0.000 0.426 234 K N 4.197 124.676 120.400 0.131 0.000 2.484 234 K HA 0.260 4.632 4.320 0.087 0.000 0.280 234 K C -0.632 176.015 176.600 0.078 0.000 1.013 234 K CA 0.233 56.581 56.287 0.101 0.000 1.029 234 K CB 0.367 32.911 32.500 0.073 0.000 0.902 234 K HN 0.525 nan 8.250 nan 0.000 0.481 235 L N 4.374 125.643 121.223 0.077 0.000 2.321 235 L HA 0.187 4.579 4.340 0.087 0.000 0.272 235 L C 0.471 177.344 176.870 0.006 0.000 1.050 235 L CA -0.283 54.586 54.840 0.048 0.000 0.893 235 L CB 0.638 42.740 42.059 0.072 0.000 1.272 235 L HN 0.693 nan 8.230 nan 0.000 0.435 236 N N 0.993 119.691 118.700 -0.003 0.000 2.512 236 N HA -0.145 4.647 4.740 0.087 0.000 0.183 236 N C 2.004 177.492 175.510 -0.037 0.000 1.073 236 N CA 0.874 53.909 53.050 -0.024 0.000 0.911 236 N CB 0.214 38.683 38.487 -0.031 0.000 0.964 236 N HN 0.748 nan 8.380 nan 0.000 0.447 237 Q N 0.623 120.403 119.800 -0.034 0.000 2.369 237 Q HA 0.085 4.477 4.340 0.087 0.000 0.206 237 Q C 1.959 177.919 176.000 -0.066 0.000 0.963 237 Q CA 1.036 56.817 55.803 -0.036 0.000 0.894 237 Q CB -0.262 28.463 28.738 -0.021 0.000 0.965 237 Q HN 0.132 nan 8.270 nan 0.000 0.475 238 R N -0.197 120.233 120.500 -0.117 0.000 2.299 238 R HA 0.204 4.597 4.340 0.087 0.000 0.197 238 R C 1.338 177.591 176.300 -0.079 0.000 0.971 238 R CA 0.770 56.714 56.100 -0.260 0.000 1.030 238 R CB -0.741 29.295 30.300 -0.440 0.000 0.932 238 R HN 0.626 nan 8.270 nan 0.000 0.477 239 R N 0.385 120.880 120.500 -0.009 0.000 2.643 239 R HA 0.574 4.966 4.340 0.087 0.000 0.270 239 R C 0.589 176.880 176.300 -0.015 0.000 1.061 239 R CA 0.481 56.607 56.100 0.043 0.000 1.107 239 R CB -0.186 30.109 30.300 -0.008 0.000 0.999 239 R HN 0.382 nan 8.270 nan 0.000 0.460 240 G N -0.569 108.059 108.800 -0.287 0.000 2.441 240 G HA2 0.638 4.650 3.960 0.087 0.000 0.294 240 G HA3 0.638 4.650 3.960 0.087 0.000 0.294 240 G C -1.346 173.211 174.900 -0.571 0.000 1.393 240 G CA -0.033 44.831 45.100 -0.393 0.000 0.796 240 G HN 1.668 nan 8.290 nan 0.000 0.494 241 F N -0.775 119.033 119.950 -0.238 0.000 2.662 241 F HA 0.911 5.490 4.527 0.086 0.000 0.312 241 F C -1.251 174.642 175.800 0.155 0.000 1.113 241 F CA -1.367 56.576 58.000 -0.095 0.000 0.951 241 F CB 1.686 40.630 39.000 -0.093 0.000 1.344 241 F HN 0.883 nan 8.300 nan 0.000 0.462 242 L N 0.194 121.634 121.223 0.362 0.000 2.765 242 L HA 1.074 5.466 4.340 0.087 0.000 0.263 242 L C -1.269 175.648 176.870 0.079 0.000 1.068 242 L CA -1.111 53.834 54.840 0.176 0.000 0.903 242 L CB 1.232 43.389 42.059 0.164 0.000 1.512 242 L HN 1.278 nan 8.230 nan 0.000 0.404 243 A N 0.193 122.951 122.820 -0.104 0.000 2.532 243 A HA 0.756 5.128 4.320 0.087 0.000 0.290 243 A C -0.860 176.637 177.584 -0.146 0.000 1.143 243 A CA -0.494 51.346 52.037 -0.328 0.000 0.728 243 A CB 1.135 19.660 19.000 -0.791 0.000 1.317 243 A HN 1.066 nan 8.150 nan 0.000 0.414 244 N N 1.251 119.867 118.700 -0.140 0.000 2.416 244 N HA 0.053 4.845 4.740 0.087 0.000 0.246 244 N C -0.760 174.739 175.510 -0.019 0.000 1.260 244 N CA 0.147 53.170 53.050 -0.045 0.000 0.897 244 N CB 0.414 38.869 38.487 -0.054 0.000 1.110 244 N HN 0.552 nan 8.380 nan 0.000 0.439 245 Q N -0.080 119.735 119.800 0.026 0.000 2.205 245 Q HA 0.487 4.879 4.340 0.087 0.000 0.249 245 Q C -0.276 175.751 176.000 0.045 0.000 0.948 245 Q CA -0.719 55.107 55.803 0.037 0.000 0.895 245 Q CB 1.623 30.392 28.738 0.052 0.000 1.249 245 Q HN 0.789 nan 8.270 nan 0.000 0.458 246 A N 3.045 125.894 122.820 0.050 0.000 2.351 246 A HA 0.507 4.880 4.320 0.087 0.000 0.257 246 A C -1.987 175.620 177.584 0.037 0.000 1.087 246 A CA -0.996 51.065 52.037 0.040 0.000 0.798 246 A CB -0.463 18.558 19.000 0.036 0.000 1.033 246 A HN 0.449 nan 8.150 nan 0.000 0.488 247 P HA 0.143 nan 4.420 nan 0.000 0.274 247 P C -0.625 176.667 177.300 -0.014 0.000 1.231 247 P CA 0.065 63.125 63.100 -0.067 0.000 0.790 247 P CB 0.237 31.891 31.700 -0.076 0.000 0.951 248 H N -0.103 118.823 119.070 -0.240 0.000 2.707 248 H HA 0.147 4.755 4.556 0.088 0.000 0.359 248 H C 1.758 176.856 175.328 -0.384 0.000 1.113 248 H CA -0.399 55.421 56.048 -0.379 0.000 1.422 248 H CB 0.607 29.927 29.762 -0.737 0.000 1.443 248 H HN 0.425 nan 8.280 nan 0.000 0.591 249 K N 2.013 122.339 120.400 -0.123 0.000 2.211 249 K HA -0.195 4.178 4.320 0.087 0.000 0.204 249 K C 1.685 178.248 176.600 -0.062 0.000 1.047 249 K CA 2.071 58.308 56.287 -0.084 0.000 0.935 249 K CB -1.314 31.163 32.500 -0.038 0.000 0.728 249 K HN 0.893 nan 8.250 nan 0.000 0.452 250 H N -2.030 117.080 119.070 0.067 0.000 2.456 250 H HA 0.302 4.910 4.556 0.087 0.000 0.296 250 H C 1.255 176.575 175.328 -0.013 0.000 1.079 250 H CA 0.544 56.625 56.048 0.055 0.000 1.322 250 H CB -0.682 29.149 29.762 0.115 0.000 1.388 250 H HN 0.812 nan 8.280 nan 0.000 0.538 251 G N -0.944 107.868 108.800 0.021 0.000 2.698 251 G HA2 -0.178 3.834 3.960 0.087 0.000 0.225 251 G HA3 -0.178 3.834 3.960 0.087 0.000 0.225 251 G C 0.094 175.063 174.900 0.115 0.000 1.345 251 G CA -0.126 44.917 45.100 -0.094 0.000 0.871 251 G HN 0.587 nan 8.290 nan 0.000 0.540 252 F N -3.110 116.888 119.950 0.079 0.000 2.563 252 F HA -0.236 4.343 4.527 0.086 0.000 0.667 252 F C 1.192 177.011 175.800 0.032 0.000 0.490 252 F CA 1.983 60.017 58.000 0.057 0.000 0.776 252 F CB -1.672 37.368 39.000 0.067 0.000 1.646 252 F HN 0.687 nan 8.300 nan 0.000 0.262 253 L N 1.322 122.679 121.223 0.223 0.000 2.307 253 L HA 0.375 4.767 4.340 0.087 0.000 0.282 253 L C 0.636 177.493 176.870 -0.021 0.000 1.051 253 L CA -0.052 54.837 54.840 0.081 0.000 0.804 253 L CB 1.029 43.128 42.059 0.067 0.000 1.197 253 L HN 0.016 nan 8.230 nan 0.000 0.431 254 E N 0.904 121.086 120.200 -0.030 0.000 2.418 254 E HA 0.192 4.594 4.350 0.087 0.000 0.261 254 E C 0.180 176.731 176.600 -0.083 0.000 1.070 254 E CA -0.076 56.301 56.400 -0.038 0.000 0.931 254 E CB 0.728 30.418 29.700 -0.017 0.000 0.954 254 E HN 0.800 nan 8.360 nan 0.000 0.439 255 G N 2.116 110.894 108.800 -0.037 0.000 2.398 255 G HA2 -0.007 4.005 3.960 0.087 0.000 0.246 255 G HA3 -0.007 4.005 3.960 0.087 0.000 0.246 255 G C -0.083 174.836 174.900 0.032 0.000 1.289 255 G CA -0.254 44.829 45.100 -0.027 0.000 0.869 255 G HN 0.486 nan 8.290 nan 0.000 0.543 256 R N 1.410 121.908 120.500 -0.004 0.000 2.502 256 R HA 0.022 4.414 4.340 0.087 0.000 0.292 256 R C 0.274 176.651 176.300 0.129 0.000 0.998 256 R CA 0.011 56.116 56.100 0.009 0.000 1.056 256 R CB -0.068 30.234 30.300 0.003 0.000 0.939 256 R HN 0.742 nan 8.270 nan 0.000 0.411 257 H N 2.202 121.252 119.070 -0.033 0.000 2.707 257 H HA 0.027 4.639 4.556 0.094 0.000 0.359 257 H C 1.191 176.509 175.328 -0.018 0.000 1.113 257 H CA -0.036 55.992 56.048 -0.032 0.000 1.422 257 H CB 1.362 31.103 29.762 -0.035 0.000 1.443 257 H HN 0.851 nan 8.280 nan 0.000 0.591 258 A N 3.247 126.119 122.820 0.086 0.000 1.917 258 A HA -0.262 4.110 4.320 0.087 0.000 0.219 258 A C 2.050 179.694 177.584 0.100 0.000 1.182 258 A CA 1.939 54.009 52.037 0.056 0.000 0.633 258 A CB -0.374 18.632 19.000 0.009 0.000 0.819 258 A HN 0.797 nan 8.150 nan 0.000 0.448 259 E N 0.151 120.415 120.200 0.106 0.000 2.110 259 E HA -0.119 4.283 4.350 0.087 0.000 0.193 259 E C 1.896 178.558 176.600 0.102 0.000 0.988 259 E CA 1.137 57.616 56.400 0.131 0.000 0.804 259 E CB -0.321 29.439 29.700 0.100 0.000 0.745 259 E HN 0.667 nan 8.360 nan 0.000 0.458 260 L N -0.238 121.017 121.223 0.054 0.000 2.072 260 L HA -0.152 4.240 4.340 0.087 0.000 0.205 260 L C 2.256 179.100 176.870 -0.042 0.000 1.079 260 L CA 0.683 55.512 54.840 -0.017 0.000 0.752 260 L CB -0.488 41.556 42.059 -0.025 0.000 0.906 260 L HN 0.296 nan 8.230 nan 0.000 0.436 261 C N -0.314 118.989 119.300 0.005 0.000 2.425 261 C HA -0.200 4.312 4.460 0.087 0.000 0.277 261 C C 2.750 177.716 174.990 -0.042 0.000 1.280 261 C CA 0.403 59.413 59.018 -0.013 0.000 1.744 261 C CB -0.853 26.901 27.740 0.024 0.000 1.989 261 C HN 0.549 nan 8.230 nan 0.000 0.491 262 F N 1.614 121.471 119.950 -0.156 0.000 2.102 262 F HA -0.108 4.472 4.527 0.089 0.000 0.298 262 F C 2.059 177.608 175.800 -0.418 0.000 1.105 262 F CA 1.558 59.400 58.000 -0.264 0.000 1.239 262 F CB -0.719 38.171 39.000 -0.184 0.000 0.991 262 F HN 0.115 nan 8.300 nan 0.000 0.474 263 L N 0.023 120.885 121.223 -0.602 0.000 2.131 263 L HA -0.226 4.166 4.340 0.087 0.000 0.210 263 L C 2.143 178.668 176.870 -0.575 0.000 1.092 263 L CA 1.424 55.784 54.840 -0.799 0.000 0.759 263 L CB -0.929 40.826 42.059 -0.508 0.000 0.903 263 L HN 0.116 nan 8.230 nan 0.000 0.435 264 D N -0.126 120.071 120.400 -0.339 0.000 2.144 264 D HA -0.147 4.545 4.640 0.087 0.000 0.199 264 D C 2.159 178.353 176.300 -0.176 0.000 0.984 264 D CA 1.721 55.609 54.000 -0.187 0.000 0.834 264 D CB -0.066 40.673 40.800 -0.102 0.000 0.955 264 D HN 0.370 nan 8.370 nan 0.000 0.465 265 V N -1.403 118.296 119.914 -0.358 0.000 3.052 265 V HA 0.034 4.206 4.120 0.087 0.000 0.254 265 V C 2.294 177.929 176.094 -0.765 0.000 1.100 265 V CA 0.347 62.431 62.300 -0.360 0.000 1.112 265 V CB -0.589 31.044 31.823 -0.318 0.000 0.738 265 V HN 0.036 nan 8.190 nan 0.000 0.469 266 I N 0.972 120.861 120.570 -1.136 0.000 2.208 266 I HA -0.120 4.102 4.170 0.087 0.000 0.245 266 I C 0.005 175.710 176.117 -0.687 0.000 1.097 266 I CA 1.853 62.275 61.300 -1.463 0.000 1.363 266 I CB -1.388 35.896 38.000 -1.194 0.000 1.051 266 I HN 0.363 nan 8.210 nan 0.000 0.413 267 P HA -0.157 nan 4.420 nan 0.000 0.218 267 P C 1.466 178.602 177.300 -0.274 0.000 1.148 267 P CA 1.521 64.466 63.100 -0.258 0.000 0.822 267 P CB -0.122 31.390 31.700 -0.313 0.000 0.784 268 F N -2.699 117.150 119.950 -0.167 0.000 2.502 268 F HA -0.047 4.532 4.527 0.087 0.000 0.298 268 F C 1.709 177.602 175.800 0.155 0.000 1.111 268 F CA 0.400 58.388 58.000 -0.020 0.000 1.445 268 F CB -0.811 38.175 39.000 -0.022 0.000 1.081 268 F HN -0.053 nan 8.300 nan 0.000 0.558 269 W N 0.698 122.058 121.300 0.100 0.000 2.525 269 W HA 0.032 4.743 4.660 0.085 0.000 0.259 269 W C 1.592 178.116 176.519 0.009 0.000 1.253 269 W CA 1.140 58.511 57.345 0.044 0.000 1.262 269 W CB -1.418 28.034 29.460 -0.013 0.000 1.122 269 W HN -0.001 nan 8.180 nan 0.000 0.607 270 K N 0.537 121.050 120.400 0.189 0.000 3.257 270 K HA -0.212 4.160 4.320 0.087 0.000 0.270 270 K C -0.152 176.503 176.600 0.092 0.000 0.984 270 K CA 1.377 57.718 56.287 0.090 0.000 0.739 270 K CB -2.633 29.918 32.500 0.084 0.000 1.351 270 K HN 0.283 nan 8.250 nan 0.000 0.463 271 L N 0.613 121.881 121.223 0.074 0.000 2.439 271 L HA 0.241 4.634 4.340 0.087 0.000 0.269 271 L C 0.933 177.852 176.870 0.082 0.000 1.179 271 L CA -0.699 54.130 54.840 -0.018 0.000 0.828 271 L CB 0.873 42.813 42.059 -0.198 0.000 1.106 271 L HN 0.530 nan 8.230 nan 0.000 0.467 272 D N 2.296 122.854 120.400 0.264 0.000 2.338 272 D HA 0.058 4.750 4.640 0.087 0.000 0.255 272 D C 0.716 177.112 176.300 0.161 0.000 1.237 272 D CA -0.288 53.838 54.000 0.210 0.000 0.883 272 D CB 1.304 42.255 40.800 0.251 0.000 1.087 272 D HN 0.264 nan 8.370 nan 0.000 0.485 273 L N 3.540 124.711 121.223 -0.085 0.000 2.353 273 L HA -0.091 4.301 4.340 0.087 0.000 0.220 273 L C 1.557 178.394 176.870 -0.054 0.000 1.133 273 L CA 1.204 55.874 54.840 -0.284 0.000 0.798 273 L CB -0.336 41.540 42.059 -0.304 0.000 0.922 273 L HN 0.395 nan 8.230 nan 0.000 0.445 274 D N -1.709 118.703 120.400 0.020 0.000 2.349 274 D HA 0.020 4.712 4.640 0.087 0.000 0.215 274 D C 1.031 177.366 176.300 0.058 0.000 1.016 274 D CA 0.291 54.312 54.000 0.035 0.000 0.870 274 D CB 0.376 41.187 40.800 0.019 0.000 0.917 274 D HN 0.292 nan 8.370 nan 0.000 0.524 275 Q N 0.351 120.215 119.800 0.106 0.000 2.207 275 Q HA 0.315 4.707 4.340 0.087 0.000 0.237 275 Q C -0.387 175.628 176.000 0.025 0.000 0.998 275 Q CA -0.266 55.545 55.803 0.013 0.000 0.951 275 Q CB 1.338 30.032 28.738 -0.074 0.000 1.213 275 Q HN 0.014 nan 8.270 nan 0.000 0.499 276 D N 0.484 120.781 120.400 -0.170 0.000 2.505 276 D HA 0.408 5.100 4.640 0.087 0.000 0.249 276 D C -0.963 175.322 176.300 -0.026 0.000 1.082 276 D CA -0.143 53.867 54.000 0.016 0.000 0.839 276 D CB 1.140 41.967 40.800 0.046 0.000 1.317 276 D HN 0.284 nan 8.370 nan 0.000 0.497 277 Y N 0.292 120.857 120.300 0.441 0.000 2.462 277 Y HA 0.394 4.996 4.550 0.087 0.000 0.346 277 Y C 0.407 176.384 175.900 0.128 0.000 0.976 277 Y CA -1.041 57.294 58.100 0.391 0.000 1.044 277 Y CB 2.225 40.844 38.460 0.266 0.000 1.230 277 Y HN 0.086 nan 8.280 nan 0.000 0.455 278 R N 1.958 122.355 120.500 -0.173 0.000 2.310 278 R HA 0.716 5.108 4.340 0.087 0.000 0.324 278 R C -2.032 174.188 176.300 -0.134 0.000 0.955 278 R CA -0.535 55.278 56.100 -0.477 0.000 0.830 278 R CB 0.895 30.378 30.300 -1.361 0.000 1.154 278 R HN 0.588 nan 8.270 nan 0.000 0.458 279 V N 4.310 124.232 119.914 0.013 0.000 2.357 279 V HA 0.322 4.494 4.120 0.087 0.000 0.284 279 V C -0.282 175.855 176.094 0.072 0.000 1.018 279 V CA -0.501 61.890 62.300 0.152 0.000 0.841 279 V CB 1.764 33.788 31.823 0.335 0.000 0.991 279 V HN 0.800 nan 8.190 nan 0.000 0.437 280 T N 4.361 118.930 114.554 0.025 0.000 2.779 280 T HA 0.392 4.794 4.350 0.087 0.000 0.280 280 T C -0.300 174.283 174.700 -0.195 0.000 0.987 280 T CA -0.255 61.748 62.100 -0.163 0.000 0.966 280 T CB 0.820 69.521 68.868 -0.278 0.000 0.933 280 T HN 0.687 nan 8.240 nan 0.000 0.442 281 C N 3.761 122.867 119.300 -0.323 0.000 2.329 281 C HA 0.629 5.141 4.460 0.087 0.000 0.329 281 C C -0.321 174.437 174.990 -0.387 0.000 1.275 281 C CA -1.110 57.719 59.018 -0.315 0.000 1.726 281 C CB -0.756 26.744 27.740 -0.400 0.000 2.291 281 C HN 0.824 nan 8.230 nan 0.000 0.514 282 F N 2.229 122.181 119.950 0.003 0.000 2.388 282 F HA 0.508 5.085 4.527 0.083 0.000 0.358 282 F C 0.946 176.863 175.800 0.196 0.000 1.122 282 F CA -0.281 57.769 58.000 0.083 0.000 1.056 282 F CB 1.316 40.355 39.000 0.064 0.000 1.155 282 F HN 0.594 nan 8.300 nan 0.000 0.461 283 T N -1.900 112.835 114.554 0.303 0.000 2.856 283 T HA 0.319 4.721 4.350 0.087 0.000 0.283 283 T C 0.843 175.526 174.700 -0.028 0.000 1.008 283 T CA -0.379 61.810 62.100 0.149 0.000 0.997 283 T CB 1.711 70.613 68.868 0.056 0.000 0.992 283 T HN 0.528 nan 8.240 nan 0.000 0.454 284 S N 0.822 116.274 115.700 -0.414 0.000 2.406 284 S HA 0.095 4.617 4.470 0.087 0.000 0.228 284 S C 0.070 174.332 174.600 -0.562 0.000 1.020 284 S CA -0.344 57.355 58.200 -0.837 0.000 0.965 284 S CB -0.574 61.954 63.200 -1.120 0.000 0.798 284 S HN 0.803 nan 8.310 nan 0.000 0.488 285 W N 1.769 122.962 121.300 -0.179 0.000 2.864 285 W HA 0.601 5.266 4.660 0.007 0.000 0.343 285 W C -0.100 176.396 176.519 -0.039 0.000 1.109 285 W CA -1.047 56.239 57.345 -0.098 0.000 1.192 285 W CB 1.702 31.076 29.460 -0.143 0.000 1.426 285 W HN 0.091 nan 8.180 nan 0.000 0.529 286 S N 1.645 117.559 115.700 0.357 0.000 2.603 286 S HA 0.472 4.994 4.470 0.087 0.000 0.268 286 S C -2.464 172.253 174.600 0.195 0.000 1.317 286 S CA -1.190 57.142 58.200 0.221 0.000 1.012 286 S CB 0.602 63.925 63.200 0.204 0.000 0.926 286 S HN 0.122 nan 8.310 nan 0.000 0.539 287 P HA 0.207 nan 4.420 nan 0.000 0.271 287 P C 0.435 177.832 177.300 0.161 0.000 1.216 287 P CA -0.745 62.421 63.100 0.109 0.000 0.776 287 P CB -0.060 31.686 31.700 0.077 0.000 0.881 288 C N 2.965 122.361 119.300 0.160 0.000 2.758 288 C HA 0.153 4.665 4.460 0.087 0.000 0.371 288 C C 1.820 176.932 174.990 0.203 0.000 1.342 288 C CA -0.428 58.738 59.018 0.246 0.000 2.257 288 C CB -1.328 26.554 27.740 0.237 0.000 2.621 288 C HN 0.671 nan 8.230 nan 0.000 0.730 289 F N 2.479 122.497 119.950 0.113 0.000 2.095 289 F HA -0.080 4.496 4.527 0.082 0.000 0.298 289 F C 2.557 178.395 175.800 0.063 0.000 1.104 289 F CA 2.680 60.723 58.000 0.072 0.000 1.232 289 F CB -0.590 38.440 39.000 0.049 0.000 0.987 289 F HN 0.775 nan 8.300 nan 0.000 0.475 290 S N -1.003 114.646 115.700 -0.086 0.000 2.428 290 S HA -0.165 4.357 4.470 0.087 0.000 0.230 290 S C 2.153 176.647 174.600 -0.177 0.000 1.014 290 S CA 0.982 59.052 58.200 -0.217 0.000 0.957 290 S CB -1.517 61.689 63.200 0.010 0.000 0.784 290 S HN 0.495 nan 8.310 nan 0.000 0.499 291 C N 2.015 121.280 119.300 -0.057 0.000 2.446 291 C HA 0.237 4.749 4.460 0.087 0.000 0.277 291 C C 3.322 178.273 174.990 -0.065 0.000 1.275 291 C CA 0.566 59.572 59.018 -0.022 0.000 1.727 291 C CB -1.622 26.165 27.740 0.079 0.000 2.010 291 C HN 0.763 nan 8.230 nan 0.000 0.486 292 A N -0.243 122.517 122.820 -0.100 0.000 1.908 292 A HA -0.290 4.082 4.320 0.087 0.000 0.218 292 A C 2.120 179.605 177.584 -0.166 0.000 1.181 292 A CA 2.021 53.998 52.037 -0.100 0.000 0.627 292 A CB -0.777 18.178 19.000 -0.076 0.000 0.818 292 A HN 0.734 nan 8.150 nan 0.000 0.445 293 Q N -0.997 118.591 119.800 -0.353 0.000 2.050 293 Q HA -0.257 4.135 4.340 0.087 0.000 0.202 293 Q C 2.071 177.984 176.000 -0.146 0.000 0.980 293 Q CA 1.953 57.560 55.803 -0.326 0.000 0.840 293 Q CB -0.132 28.268 28.738 -0.563 0.000 0.898 293 Q HN 0.630 nan 8.270 nan 0.000 0.424 294 E N 0.088 120.215 120.200 -0.121 0.000 2.106 294 E HA -0.145 4.257 4.350 0.087 0.000 0.192 294 E C 1.814 178.422 176.600 0.013 0.000 0.984 294 E CA 1.436 57.809 56.400 -0.046 0.000 0.806 294 E CB -0.077 29.593 29.700 -0.050 0.000 0.750 294 E HN 0.408 nan 8.360 nan 0.000 0.458 295 M N -0.587 119.017 119.600 0.008 0.000 2.175 295 M HA -0.086 4.446 4.480 0.087 0.000 0.264 295 M C 2.251 178.613 176.300 0.103 0.000 1.063 295 M CA 1.476 56.815 55.300 0.064 0.000 1.119 295 M CB -0.205 32.426 32.600 0.053 0.000 1.377 295 M HN 0.195 nan 8.290 nan 0.000 0.415 296 A N 1.084 123.928 122.820 0.040 0.000 1.902 296 A HA -0.182 4.190 4.320 0.087 0.000 0.217 296 A C 2.409 180.016 177.584 0.038 0.000 1.181 296 A CA 2.570 54.628 52.037 0.035 0.000 0.623 296 A CB -1.088 17.912 19.000 -0.001 0.000 0.818 296 A HN 0.450 nan 8.150 nan 0.000 0.443 297 K N -0.935 119.483 120.400 0.030 0.000 2.057 297 K HA -0.119 4.253 4.320 0.087 0.000 0.207 297 K C 1.934 178.556 176.600 0.037 0.000 1.049 297 K CA 1.716 58.017 56.287 0.022 0.000 0.931 297 K CB -1.295 31.213 32.500 0.014 0.000 0.714 297 K HN 0.587 nan 8.250 nan 0.000 0.440 298 F N 1.956 121.877 119.950 -0.048 0.000 2.069 298 F HA -0.122 4.458 4.527 0.088 0.000 0.298 298 F C 2.141 177.914 175.800 -0.045 0.000 1.113 298 F CA 2.168 60.133 58.000 -0.060 0.000 1.214 298 F CB -0.093 38.852 39.000 -0.091 0.000 0.978 298 F HN 0.244 nan 8.300 nan 0.000 0.474 299 I N -2.358 118.257 120.570 0.076 0.000 2.614 299 I HA -0.139 4.083 4.170 0.087 0.000 0.258 299 I C 2.167 178.233 176.117 -0.085 0.000 1.189 299 I CA 1.349 62.635 61.300 -0.022 0.000 1.462 299 I CB -1.001 37.061 38.000 0.102 0.000 1.092 299 I HN 0.035 nan 8.210 nan 0.000 0.442 300 S N 1.301 116.965 115.700 -0.060 0.000 2.382 300 S HA -0.140 4.383 4.470 0.087 0.000 0.228 300 S C 2.208 176.756 174.600 -0.088 0.000 1.027 300 S CA 2.160 60.328 58.200 -0.052 0.000 0.991 300 S CB -0.323 62.859 63.200 -0.030 0.000 0.823 300 S HN 0.761 nan 8.310 nan 0.000 0.469 301 K N 0.816 121.120 120.400 -0.160 0.000 2.374 301 K HA 0.251 4.623 4.320 0.087 0.000 0.196 301 K C 0.297 176.772 176.600 -0.208 0.000 1.023 301 K CA 0.080 56.268 56.287 -0.164 0.000 1.103 301 K CB -0.073 32.331 32.500 -0.160 0.000 0.848 301 K HN 0.339 nan 8.250 nan 0.000 0.528 302 N N 1.202 119.721 118.700 -0.302 0.000 2.790 302 N HA 0.126 4.918 4.740 0.087 0.000 0.256 302 N C -0.338 175.104 175.510 -0.112 0.000 1.409 302 N CA -0.343 52.569 53.050 -0.229 0.000 0.799 302 N CB 1.542 39.605 38.487 -0.707 0.000 1.170 302 N HN 0.135 nan 8.380 nan 0.000 0.507 303 K N 0.345 120.779 120.400 0.058 0.000 2.365 303 K HA -0.096 4.277 4.320 0.087 0.000 0.199 303 K C 1.506 178.185 176.600 0.132 0.000 1.045 303 K CA 0.728 57.054 56.287 0.064 0.000 0.962 303 K CB -0.026 32.513 32.500 0.065 0.000 0.759 303 K HN 0.578 nan 8.250 nan 0.000 0.469 304 H N -0.277 118.843 119.070 0.083 0.000 2.561 304 H HA 0.048 4.656 4.556 0.088 0.000 0.278 304 H C 0.165 175.667 175.328 0.290 0.000 1.014 304 H CA 0.233 56.395 56.048 0.189 0.000 1.211 304 H CB -0.527 29.374 29.762 0.231 0.000 1.365 304 H HN -0.212 nan 8.280 nan 0.000 0.594 305 V N 1.648 121.439 119.914 -0.205 0.000 2.417 305 V HA 0.238 4.410 4.120 0.087 0.000 0.291 305 V C -0.052 176.080 176.094 0.064 0.000 1.024 305 V CA -0.765 61.511 62.300 -0.040 0.000 0.861 305 V CB 1.827 33.599 31.823 -0.086 0.000 0.985 305 V HN 0.228 nan 8.190 nan 0.000 0.436 306 S N 5.307 121.073 115.700 0.109 0.000 2.422 306 S HA 0.579 5.102 4.470 0.087 0.000 0.308 306 S C -0.527 174.099 174.600 0.043 0.000 1.097 306 S CA -0.338 57.907 58.200 0.075 0.000 1.099 306 S CB 1.024 64.269 63.200 0.075 0.000 0.976 306 S HN 0.559 nan 8.310 nan 0.000 0.471 307 L N 4.439 125.700 121.223 0.064 0.000 2.275 307 L HA 0.583 4.975 4.340 0.087 0.000 0.288 307 L C -1.061 175.815 176.870 0.010 0.000 1.046 307 L CA -0.195 54.687 54.840 0.070 0.000 0.805 307 L CB 0.442 42.578 42.059 0.130 0.000 1.193 307 L HN 0.691 nan 8.230 nan 0.000 0.426 308 C N 6.065 125.341 119.300 -0.040 0.000 2.345 308 C HA 0.602 5.114 4.460 0.087 0.000 0.323 308 C C -0.001 174.911 174.990 -0.130 0.000 1.276 308 C CA -1.040 57.924 59.018 -0.090 0.000 1.543 308 C CB 0.238 27.891 27.740 -0.144 0.000 2.211 308 C HN 0.670 nan 8.230 nan 0.000 0.493 309 I N 3.498 124.008 120.570 -0.098 0.000 2.362 309 I HA 0.369 4.591 4.170 0.087 0.000 0.289 309 I C -0.175 175.881 176.117 -0.101 0.000 0.994 309 I CA -0.202 61.032 61.300 -0.109 0.000 1.158 309 I CB 0.937 38.911 38.000 -0.044 0.000 1.315 309 I HN 0.540 nan 8.210 nan 0.000 0.451 310 K N 4.585 124.898 120.400 -0.146 0.000 2.483 310 K HA 0.468 4.841 4.320 0.087 0.000 0.256 310 K C -0.667 175.954 176.600 0.035 0.000 0.961 310 K CA -0.548 55.697 56.287 -0.071 0.000 0.873 310 K CB 2.275 34.702 32.500 -0.123 0.000 1.107 310 K HN 0.451 nan 8.250 nan 0.000 0.432 311 T N 0.815 115.398 114.554 0.049 0.000 2.823 311 T HA 0.393 4.796 4.350 0.087 0.000 0.279 311 T C 1.072 175.820 174.700 0.079 0.000 0.998 311 T CA -0.308 61.839 62.100 0.077 0.000 0.994 311 T CB 1.485 70.398 68.868 0.076 0.000 0.960 311 T HN 0.607 nan 8.240 nan 0.000 0.448 312 A N 5.210 128.087 122.820 0.096 0.000 1.930 312 A HA 0.194 4.566 4.320 0.087 0.000 0.217 312 A C 1.088 178.716 177.584 0.073 0.000 1.175 312 A CA 1.040 53.191 52.037 0.191 0.000 0.627 312 A CB -0.006 19.128 19.000 0.223 0.000 0.815 312 A HN 0.781 nan 8.150 nan 0.000 0.443 313 R N -1.849 118.602 120.500 -0.081 0.000 2.774 313 R HA 0.635 5.027 4.340 0.087 0.000 0.272 313 R C -1.598 174.781 176.300 0.133 0.000 1.000 313 R CA -0.714 55.332 56.100 -0.090 0.000 0.906 313 R CB 1.595 31.584 30.300 -0.518 0.000 1.227 313 R HN 0.194 nan 8.270 nan 0.000 0.468 314 I N 1.981 122.675 120.570 0.207 0.000 2.331 314 I HA 0.169 4.391 4.170 0.087 0.000 0.292 314 I C -0.718 175.663 176.117 0.440 0.000 0.998 314 I CA -0.596 60.864 61.300 0.266 0.000 1.267 314 I CB 0.765 38.847 38.000 0.137 0.000 1.386 314 I HN 0.469 nan 8.210 nan 0.000 0.476 315 Y N 6.694 127.168 120.300 0.290 0.000 2.425 315 Y HA 0.303 4.859 4.550 0.010 0.000 0.347 315 Y C -0.563 175.322 175.900 -0.025 0.000 0.976 315 Y CA -0.677 57.418 58.100 -0.008 0.000 1.190 315 Y CB 0.499 38.773 38.460 -0.311 0.000 1.136 315 Y HN 0.459 nan 8.280 nan 0.000 0.517 316 D N 5.220 125.347 120.400 -0.455 0.000 2.454 316 D HA 0.110 4.802 4.640 0.087 0.000 0.247 316 D C -0.096 175.858 176.300 -0.577 0.000 1.129 316 D CA -0.559 53.187 54.000 -0.422 0.000 0.877 316 D CB 0.744 41.439 40.800 -0.174 0.000 1.082 316 D HN 0.740 nan 8.370 nan 0.000 0.537 317 D N 2.862 122.835 120.400 -0.712 0.000 2.336 317 D HA -0.090 4.602 4.640 0.087 0.000 0.229 317 D C 0.283 176.443 176.300 -0.234 0.000 1.061 317 D CA 0.222 53.920 54.000 -0.502 0.000 0.875 317 D CB -0.170 40.384 40.800 -0.410 0.000 0.904 317 D HN 0.583 nan 8.370 nan 0.000 0.525 318 Q N -1.635 118.049 119.800 -0.193 0.000 2.452 318 Q HA -0.168 4.224 4.340 0.087 0.000 0.248 318 Q C 0.759 176.701 176.000 -0.097 0.000 0.874 318 Q CA 0.815 56.549 55.803 -0.116 0.000 1.208 318 Q CB -1.783 26.902 28.738 -0.088 0.000 1.569 318 Q HN 0.569 nan 8.270 nan 0.000 0.579 319 G N -0.034 108.700 108.800 -0.111 0.000 2.851 319 G HA2 0.232 4.244 3.960 0.087 0.000 0.208 319 G HA3 0.232 4.244 3.960 0.087 0.000 0.208 319 G C 0.519 175.347 174.900 -0.121 0.000 1.894 319 G CA -0.198 44.840 45.100 -0.103 0.000 0.732 319 G HN 0.118 nan 8.290 nan 0.000 0.802 320 R N 0.575 120.987 120.500 -0.145 0.000 2.362 320 R HA 0.350 4.742 4.340 0.087 0.000 0.227 320 R C 2.312 178.613 176.300 0.002 0.000 0.905 320 R CA 0.475 56.443 56.100 -0.219 0.000 1.067 320 R CB 0.520 30.419 30.300 -0.669 0.000 1.078 320 R HN 0.341 nan 8.270 nan 0.000 0.516 321 A N 1.507 124.343 122.820 0.026 0.000 1.883 321 A HA -0.237 4.135 4.320 0.087 0.000 0.217 321 A C 2.006 179.649 177.584 0.098 0.000 1.186 321 A CA 1.260 53.350 52.037 0.088 0.000 0.624 321 A CB -0.244 18.721 19.000 -0.059 0.000 0.822 321 A HN 0.294 nan 8.150 nan 0.000 0.444 322 Q N -1.075 118.748 119.800 0.037 0.000 2.079 322 Q HA -0.209 4.183 4.340 0.087 0.000 0.200 322 Q C 2.174 178.222 176.000 0.080 0.000 0.974 322 Q CA 1.473 57.303 55.803 0.044 0.000 0.840 322 Q CB -0.179 28.565 28.738 0.010 0.000 0.898 322 Q HN 0.873 nan 8.270 nan 0.000 0.430 323 E N 0.072 120.325 120.200 0.087 0.000 2.070 323 E HA -0.211 4.191 4.350 0.087 0.000 0.197 323 E C 1.956 178.702 176.600 0.243 0.000 1.004 323 E CA 1.332 57.813 56.400 0.134 0.000 0.805 323 E CB -0.251 29.498 29.700 0.082 0.000 0.744 323 E HN 0.401 nan 8.360 nan 0.000 0.451 324 G N 1.400 110.426 108.800 0.377 0.000 2.421 324 G HA2 -0.243 3.769 3.960 0.087 0.000 0.216 324 G HA3 -0.243 3.769 3.960 0.087 0.000 0.216 324 G C 1.638 176.609 174.900 0.118 0.000 1.171 324 G CA 0.890 46.152 45.100 0.270 0.000 0.775 324 G HN 0.226 nan 8.290 nan 0.000 0.543 325 L N -0.379 120.912 121.223 0.114 0.000 2.046 325 L HA -0.064 4.328 4.340 0.087 0.000 0.208 325 L C 3.172 180.082 176.870 0.068 0.000 1.077 325 L CA 1.123 56.011 54.840 0.079 0.000 0.747 325 L CB -0.436 41.668 42.059 0.075 0.000 0.896 325 L HN 0.175 nan 8.230 nan 0.000 0.432 326 R N -0.670 119.875 120.500 0.075 0.000 2.081 326 R HA -0.117 4.275 4.340 0.087 0.000 0.235 326 R C 2.328 178.665 176.300 0.062 0.000 1.131 326 R CA 1.797 57.935 56.100 0.062 0.000 0.960 326 R CB -0.460 29.876 30.300 0.060 0.000 0.856 326 R HN 0.301 nan 8.270 nan 0.000 0.436 327 T N 1.535 116.135 114.554 0.077 0.000 2.777 327 T HA -0.111 4.291 4.350 0.087 0.000 0.266 327 T C 1.651 176.375 174.700 0.041 0.000 1.040 327 T CA 0.916 63.055 62.100 0.065 0.000 1.141 327 T CB -0.150 68.769 68.868 0.084 0.000 0.868 327 T HN 0.051 nan 8.240 nan 0.000 0.444 328 L N 1.444 122.688 121.223 0.036 0.000 2.046 328 L HA 0.113 4.505 4.340 0.087 0.000 0.208 328 L C 2.581 179.474 176.870 0.038 0.000 1.077 328 L CA 1.842 56.701 54.840 0.032 0.000 0.747 328 L CB -1.101 40.976 42.059 0.031 0.000 0.896 328 L HN 0.211 nan 8.230 nan 0.000 0.432 329 A N -0.494 122.350 122.820 0.040 0.000 1.902 329 A HA -0.190 4.182 4.320 0.087 0.000 0.217 329 A C 2.348 179.954 177.584 0.037 0.000 1.181 329 A CA 2.151 54.211 52.037 0.038 0.000 0.623 329 A CB -1.195 17.828 19.000 0.038 0.000 0.818 329 A HN 0.531 nan 8.150 nan 0.000 0.443 330 E N -0.448 119.775 120.200 0.037 0.000 2.160 330 E HA 0.046 4.448 4.350 0.087 0.000 0.195 330 E C 2.039 178.659 176.600 0.032 0.000 0.991 330 E CA 1.736 58.157 56.400 0.034 0.000 0.810 330 E CB -1.020 28.701 29.700 0.036 0.000 0.742 330 E HN 1.079 nan 8.360 nan 0.000 0.466 331 A N -1.143 121.697 122.820 0.033 0.000 2.235 331 A HA 0.460 4.832 4.320 0.087 0.000 0.208 331 A C 2.220 179.825 177.584 0.035 0.000 1.172 331 A CA 1.332 53.387 52.037 0.031 0.000 0.786 331 A CB -0.383 18.635 19.000 0.030 0.000 0.804 331 A HN 1.557 nan 8.150 nan 0.000 0.479 332 G N -2.408 106.414 108.800 0.038 0.000 2.179 332 G HA2 0.141 4.154 3.960 0.087 0.000 0.220 332 G HA3 0.141 4.154 3.960 0.087 0.000 0.220 332 G C 0.401 175.327 174.900 0.044 0.000 0.990 332 G CA 0.079 45.204 45.100 0.041 0.000 0.646 332 G HN 1.527 nan 8.290 nan 0.000 0.517 333 A N 0.361 123.207 122.820 0.044 0.000 2.462 333 A HA 0.597 4.969 4.320 0.087 0.000 0.243 333 A C 0.521 178.122 177.584 0.028 0.000 1.076 333 A CA 0.404 52.465 52.037 0.041 0.000 0.773 333 A CB 0.278 19.306 19.000 0.047 0.000 1.010 333 A HN 0.384 nan 8.150 nan 0.000 0.493 334 K N 2.543 122.952 120.400 0.014 0.000 2.268 334 K HA 0.425 4.798 4.320 0.087 0.000 0.276 334 K C -1.086 175.511 176.600 -0.005 0.000 1.080 334 K CA 0.264 56.554 56.287 0.006 0.000 0.910 334 K CB 0.810 33.307 32.500 -0.005 0.000 1.163 334 K HN 0.609 nan 8.250 nan 0.000 0.465 335 I N 2.390 122.965 120.570 0.008 0.000 2.359 335 I HA 0.186 4.409 4.170 0.087 0.000 0.294 335 I C 0.294 176.418 176.117 0.011 0.000 0.987 335 I CA -0.244 61.062 61.300 0.009 0.000 1.225 335 I CB 1.490 39.506 38.000 0.026 0.000 1.366 335 I HN 0.614 nan 8.210 nan 0.000 0.466 336 S N 6.230 121.933 115.700 0.005 0.000 2.638 336 S HA 0.643 5.165 4.470 0.087 0.000 0.274 336 S C -0.927 173.686 174.600 0.022 0.000 1.157 336 S CA -0.971 57.237 58.200 0.014 0.000 0.826 336 S CB 1.920 65.122 63.200 0.003 0.000 1.139 336 S HN 0.292 nan 8.310 nan 0.000 0.474 337 I N 1.679 122.269 120.570 0.034 0.000 2.353 337 I HA 0.300 4.522 4.170 0.087 0.000 0.293 337 I C 0.375 176.502 176.117 0.017 0.000 0.992 337 I CA -0.771 60.557 61.300 0.046 0.000 1.268 337 I CB 1.031 39.076 38.000 0.075 0.000 1.387 337 I HN 0.767 nan 8.210 nan 0.000 0.478 338 M N 5.555 125.131 119.600 -0.040 0.000 2.252 338 M HA 0.083 4.615 4.480 0.087 0.000 0.348 338 M C 0.644 176.841 176.300 -0.172 0.000 1.334 338 M CA 0.418 55.568 55.300 -0.251 0.000 1.071 338 M CB 0.333 32.529 32.600 -0.673 0.000 1.763 338 M HN 0.730 nan 8.290 nan 0.000 0.452 339 T N -0.394 114.103 114.554 -0.095 0.000 2.919 339 T HA 0.252 4.654 4.350 0.087 0.000 0.282 339 T C 0.779 175.633 174.700 0.257 0.000 1.020 339 T CA -0.753 61.436 62.100 0.149 0.000 0.994 339 T CB 0.636 69.590 68.868 0.144 0.000 1.180 339 T HN 0.703 nan 8.240 nan 0.000 0.566 340 Y N 1.457 121.909 120.300 0.253 0.000 2.108 340 Y HA -0.301 4.300 4.550 0.086 0.000 0.274 340 Y C 2.607 178.580 175.900 0.122 0.000 1.229 340 Y CA 2.751 60.987 58.100 0.227 0.000 1.129 340 Y CB -1.022 37.504 38.460 0.109 0.000 0.946 340 Y HN 0.670 nan 8.280 nan 0.000 0.509 341 S N -0.001 115.798 115.700 0.165 0.000 2.370 341 S HA -0.214 4.308 4.470 0.087 0.000 0.226 341 S C 1.630 176.170 174.600 -0.100 0.000 1.033 341 S CA 1.628 59.849 58.200 0.035 0.000 1.011 341 S CB -0.332 62.938 63.200 0.117 0.000 0.852 341 S HN 0.537 nan 8.310 nan 0.000 0.457 342 E N 0.731 120.865 120.200 -0.110 0.000 2.112 342 E HA 0.092 4.494 4.350 0.087 0.000 0.190 342 E C 1.656 178.056 176.600 -0.333 0.000 0.979 342 E CA 0.723 57.028 56.400 -0.159 0.000 0.814 342 E CB -0.401 29.255 29.700 -0.074 0.000 0.762 342 E HN 0.560 nan 8.360 nan 0.000 0.460 343 F N 1.262 121.066 119.950 -0.244 0.000 2.102 343 F HA -0.171 4.405 4.527 0.081 0.000 0.298 343 F C 2.349 177.600 175.800 -0.915 0.000 1.105 343 F CA 1.221 58.975 58.000 -0.410 0.000 1.239 343 F CB -0.149 38.639 39.000 -0.353 0.000 0.991 343 F HN -0.052 nan 8.300 nan 0.000 0.474 344 K N -0.256 119.587 120.400 -0.928 0.000 2.057 344 K HA -0.286 4.086 4.320 0.087 0.000 0.207 344 K C 2.072 178.414 176.600 -0.431 0.000 1.049 344 K CA 1.900 57.640 56.287 -0.911 0.000 0.931 344 K CB -0.365 31.735 32.500 -0.667 0.000 0.714 344 K HN 0.292 nan 8.250 nan 0.000 0.440 345 H N 0.124 118.946 119.070 -0.413 0.000 2.321 345 H HA -0.120 4.488 4.556 0.086 0.000 0.300 345 H C 1.953 177.041 175.328 -0.400 0.000 1.087 345 H CA 2.320 58.164 56.048 -0.340 0.000 1.319 345 H CB -0.550 29.029 29.762 -0.305 0.000 1.379 345 H HN 0.300 nan 8.280 nan 0.000 0.501 346 C N 0.297 119.259 119.300 -0.563 0.000 2.413 346 C HA -0.157 4.356 4.460 0.087 0.000 0.276 346 C C 2.723 177.382 174.990 -0.552 0.000 1.248 346 C CA 0.839 59.556 59.018 -0.502 0.000 1.742 346 C CB -1.465 26.001 27.740 -0.456 0.000 2.017 346 C HN 0.815 nan 8.230 nan 0.000 0.481 347 W N 2.089 122.879 121.300 -0.851 0.000 2.355 347 W HA -0.128 4.582 4.660 0.084 0.000 0.309 347 W C 1.715 177.960 176.519 -0.457 0.000 1.206 347 W CA 1.861 58.696 57.345 -0.850 0.000 1.284 347 W CB -0.656 28.398 29.460 -0.678 0.000 1.145 347 W HN 0.351 nan 8.180 nan 0.000 0.502 348 D N -0.330 119.926 120.400 -0.241 0.000 2.178 348 D HA -0.125 4.567 4.640 0.087 0.000 0.201 348 D C 2.070 178.189 176.300 -0.301 0.000 0.980 348 D CA 2.108 55.966 54.000 -0.238 0.000 0.842 348 D CB -0.462 40.222 40.800 -0.193 0.000 0.948 348 D HN 0.133 nan 8.370 nan 0.000 0.472 349 T N -1.191 113.034 114.554 -0.549 0.000 3.033 349 T HA 0.118 4.520 4.350 0.087 0.000 0.248 349 T C 1.330 175.551 174.700 -0.798 0.000 1.040 349 T CA 0.185 61.837 62.100 -0.747 0.000 1.133 349 T CB 0.145 68.300 68.868 -1.188 0.000 0.895 349 T HN 0.075 nan 8.240 nan 0.000 0.465 350 F N 0.630 120.319 119.950 -0.435 0.000 2.724 350 F HA 0.383 4.964 4.527 0.090 0.000 0.306 350 F C 0.452 175.977 175.800 -0.459 0.000 1.100 350 F CA -0.330 57.451 58.000 -0.366 0.000 1.255 350 F CB 0.774 39.562 39.000 -0.354 0.000 1.072 350 F HN -0.153 nan 8.300 nan 0.000 0.589 351 V N 0.449 120.073 119.914 -0.484 0.000 2.532 351 V HA 0.115 4.287 4.120 0.087 0.000 0.295 351 V C -0.482 175.228 176.094 -0.640 0.000 1.041 351 V CA -0.843 61.070 62.300 -0.645 0.000 0.926 351 V CB 1.608 32.761 31.823 -1.117 0.000 0.992 351 V HN -0.082 nan 8.190 nan 0.000 0.457 352 D N 2.388 122.494 120.400 -0.490 0.000 2.545 352 D HA 0.054 4.746 4.640 0.087 0.000 0.227 352 D C 1.392 177.413 176.300 -0.465 0.000 1.150 352 D CA 0.058 53.794 54.000 -0.440 0.000 1.046 352 D CB 0.041 40.706 40.800 -0.226 0.000 1.098 352 D HN 0.760 nan 8.370 nan 0.000 0.502 353 H N 1.683 120.489 119.070 -0.441 0.000 2.563 353 H HA 0.059 4.666 4.556 0.086 0.000 0.264 353 H C 0.015 175.275 175.328 -0.113 0.000 0.957 353 H CA 0.000 55.795 56.048 -0.422 0.000 1.173 353 H CB -0.038 29.350 29.762 -0.623 0.000 1.420 353 H HN 0.360 nan 8.280 nan 0.000 0.551 354 Q N 0.720 120.500 119.800 -0.034 0.000 2.435 354 Q HA -0.233 4.159 4.340 0.087 0.000 0.312 354 Q C 1.113 177.223 176.000 0.183 0.000 1.333 354 Q CA 0.556 56.393 55.803 0.056 0.000 0.883 354 Q CB -2.088 26.665 28.738 0.026 0.000 1.170 354 Q HN 0.927 nan 8.270 nan 0.000 0.443 355 G N -1.446 107.587 108.800 0.388 0.000 2.212 355 G HA2 -0.337 3.675 3.960 0.087 0.000 0.266 355 G HA3 -0.337 3.675 3.960 0.087 0.000 0.266 355 G C 0.368 175.344 174.900 0.126 0.000 0.978 355 G CA 0.381 45.605 45.100 0.206 0.000 0.632 355 G HN 1.271 nan 8.290 nan 0.000 0.537 356 A N 1.687 124.634 122.820 0.211 0.000 2.477 356 A HA 0.632 5.004 4.320 0.087 0.000 0.246 356 A C -0.912 176.829 177.584 0.262 0.000 1.078 356 A CA -0.283 51.886 52.037 0.220 0.000 0.770 356 A CB 0.377 19.563 19.000 0.311 0.000 1.011 356 A HN 0.324 nan 8.150 nan 0.000 0.494 357 P HA 0.170 nan 4.420 nan 0.000 0.274 357 P C -0.403 176.789 177.300 -0.181 0.000 1.237 357 P CA -0.331 62.791 63.100 0.037 0.000 0.793 357 P CB 0.378 32.062 31.700 -0.027 0.000 0.977 358 F N 0.726 120.336 119.950 -0.566 0.000 2.543 358 F HA 0.317 4.894 4.527 0.083 0.000 0.375 358 F C 0.424 175.859 175.800 -0.609 0.000 1.075 358 F CA 0.380 57.740 58.000 -1.066 0.000 1.225 358 F CB -0.260 38.266 39.000 -0.789 0.000 1.099 358 F HN 0.401 nan 8.300 nan 0.000 0.561 359 Q N 7.519 126.527 119.800 -1.321 0.000 2.394 359 Q HA 0.482 4.874 4.340 0.087 0.000 0.259 359 Q C -2.805 172.445 176.000 -1.249 0.000 1.021 359 Q CA -2.221 53.005 55.803 -0.960 0.000 0.805 359 Q CB 0.072 28.495 28.738 -0.525 0.000 1.226 359 Q HN 0.551 nan 8.270 nan 0.000 0.476 360 P HA 0.169 nan 4.420 nan 0.000 0.264 360 P C -0.259 176.672 177.300 -0.615 0.000 1.193 360 P CA -0.279 62.194 63.100 -1.046 0.000 0.763 360 P CB 0.103 31.469 31.700 -0.557 0.000 0.810 361 W N 1.836 122.966 121.300 -0.283 0.000 2.093 361 W HA 0.253 4.973 4.660 0.100 0.000 0.352 361 W C -0.180 176.269 176.519 -0.118 0.000 1.294 361 W CA -0.746 56.495 57.345 -0.174 0.000 1.290 361 W CB -0.590 28.786 29.460 -0.140 0.000 1.149 361 W HN 0.243 nan 8.180 nan 0.000 0.606 362 D N 0.861 121.367 120.400 0.177 0.000 2.493 362 D HA 0.242 4.934 4.640 0.087 0.000 0.240 362 D C 1.324 177.703 176.300 0.132 0.000 1.142 362 D CA 2.126 56.183 54.000 0.096 0.000 0.872 362 D CB 0.751 41.613 40.800 0.103 0.000 1.173 362 D HN 0.907 nan 8.370 nan 0.000 0.467 363 G N 1.994 110.759 108.800 -0.060 0.000 2.162 363 G HA2 -0.350 3.663 3.960 0.087 0.000 0.260 363 G HA3 -0.350 3.663 3.960 0.087 0.000 0.260 363 G C 1.061 175.665 174.900 -0.492 0.000 0.976 363 G CA 0.563 45.465 45.100 -0.331 0.000 0.655 363 G HN 0.552 nan 8.290 nan 0.000 0.533 364 L N -0.030 121.078 121.223 -0.192 0.000 2.013 364 L HA -0.121 4.271 4.340 0.087 0.000 0.212 364 L C 2.528 179.379 176.870 -0.032 0.000 1.073 364 L CA 2.753 57.517 54.840 -0.125 0.000 0.753 364 L CB -0.236 41.488 42.059 -0.558 0.000 0.890 364 L HN 0.275 nan 8.230 nan 0.000 0.432 365 D N -0.382 119.974 120.400 -0.073 0.000 2.117 365 D HA -0.188 4.504 4.640 0.087 0.000 0.198 365 D C 2.073 178.361 176.300 -0.020 0.000 0.982 365 D CA 1.312 55.309 54.000 -0.005 0.000 0.828 365 D CB -0.131 40.650 40.800 -0.031 0.000 0.967 365 D HN 0.481 nan 8.370 nan 0.000 0.464 366 E N -0.063 120.064 120.200 -0.120 0.000 2.049 366 E HA -0.210 4.192 4.350 0.087 0.000 0.198 366 E C 2.046 178.654 176.600 0.013 0.000 1.007 366 E CA 1.253 57.598 56.400 -0.092 0.000 0.809 366 E CB -0.252 29.341 29.700 -0.178 0.000 0.749 366 E HN 0.571 nan 8.360 nan 0.000 0.450 367 H N -0.706 118.424 119.070 0.101 0.000 2.353 367 H HA -0.065 4.554 4.556 0.104 0.000 0.300 367 H C 2.404 177.804 175.328 0.119 0.000 1.090 367 H CA 0.974 57.083 56.048 0.100 0.000 1.327 367 H CB -0.020 29.810 29.762 0.113 0.000 1.383 367 H HN 0.036 nan 8.280 nan 0.000 0.508 368 S N 0.467 116.326 115.700 0.265 0.000 2.368 368 S HA -0.227 4.295 4.470 0.087 0.000 0.225 368 S C 2.071 176.764 174.600 0.155 0.000 1.030 368 S CA 1.420 59.764 58.200 0.240 0.000 0.999 368 S CB -0.058 63.310 63.200 0.280 0.000 0.844 368 S HN 0.404 nan 8.310 nan 0.000 0.459 369 Q N 0.327 120.199 119.800 0.119 0.000 2.046 369 Q HA -0.107 4.285 4.340 0.087 0.000 0.200 369 Q C 1.933 177.984 176.000 0.085 0.000 0.975 369 Q CA 1.720 57.575 55.803 0.086 0.000 0.836 369 Q CB -0.258 28.516 28.738 0.061 0.000 0.896 369 Q HN 0.537 nan 8.270 nan 0.000 0.428 370 D N 0.189 120.648 120.400 0.099 0.000 2.123 370 D HA -0.155 4.537 4.640 0.087 0.000 0.196 370 D C 1.667 178.015 176.300 0.080 0.000 0.992 370 D CA 1.081 55.135 54.000 0.090 0.000 0.833 370 D CB -0.068 40.796 40.800 0.108 0.000 0.954 370 D HN 0.178 nan 8.370 nan 0.000 0.455 371 L N -0.116 121.165 121.223 0.096 0.000 2.083 371 L HA -0.126 4.266 4.340 0.087 0.000 0.209 371 L C 2.652 179.567 176.870 0.075 0.000 1.083 371 L CA 0.944 55.834 54.840 0.084 0.000 0.752 371 L CB -0.342 41.779 42.059 0.104 0.000 0.899 371 L HN -0.021 nan 8.230 nan 0.000 0.433 372 S N -0.027 115.720 115.700 0.079 0.000 2.368 372 S HA -0.148 4.375 4.470 0.087 0.000 0.225 372 S C 2.046 176.678 174.600 0.053 0.000 1.030 372 S CA 1.290 59.528 58.200 0.065 0.000 0.999 372 S CB -0.663 62.576 63.200 0.065 0.000 0.844 372 S HN 0.617 nan 8.310 nan 0.000 0.459 373 G N 1.549 110.381 108.800 0.053 0.000 2.446 373 G HA2 -0.254 3.758 3.960 0.087 0.000 0.217 373 G HA3 -0.254 3.758 3.960 0.087 0.000 0.217 373 G C 1.641 176.565 174.900 0.041 0.000 1.168 373 G CA 1.370 46.496 45.100 0.045 0.000 0.771 373 G HN 0.612 nan 8.290 nan 0.000 0.551 374 R N 0.070 120.597 120.500 0.044 0.000 2.081 374 R HA 0.164 4.556 4.340 0.087 0.000 0.235 374 R C 2.480 178.803 176.300 0.037 0.000 1.131 374 R CA 1.710 57.832 56.100 0.037 0.000 0.960 374 R CB -1.162 29.159 30.300 0.035 0.000 0.856 374 R HN 0.451 nan 8.270 nan 0.000 0.436 375 L N 0.457 121.706 121.223 0.044 0.000 2.056 375 L HA 0.013 4.405 4.340 0.087 0.000 0.207 375 L C 2.511 179.404 176.870 0.038 0.000 1.078 375 L CA 1.812 56.679 54.840 0.044 0.000 0.749 375 L CB -0.381 41.708 42.059 0.050 0.000 0.901 375 L HN 0.353 nan 8.230 nan 0.000 0.433 376 R N -0.735 119.787 120.500 0.037 0.000 2.091 376 R HA -0.153 4.239 4.340 0.087 0.000 0.238 376 R C 2.241 178.559 176.300 0.030 0.000 1.136 376 R CA 1.421 57.541 56.100 0.033 0.000 0.959 376 R CB -0.556 29.763 30.300 0.032 0.000 0.856 376 R HN 0.547 nan 8.270 nan 0.000 0.437 377 A N 0.817 123.654 122.820 0.029 0.000 1.933 377 A HA -0.138 4.235 4.320 0.087 0.000 0.218 377 A C 2.099 179.698 177.584 0.024 0.000 1.175 377 A CA 1.189 53.241 52.037 0.025 0.000 0.628 377 A CB -0.423 18.591 19.000 0.024 0.000 0.814 377 A HN 0.210 nan 8.150 nan 0.000 0.444 378 I N -0.816 119.770 120.570 0.027 0.000 2.179 378 I HA -0.215 4.007 4.170 0.087 0.000 0.242 378 I C 1.936 178.071 176.117 0.030 0.000 1.088 378 I CA 0.875 62.191 61.300 0.027 0.000 1.357 378 I CB -0.180 37.839 38.000 0.031 0.000 1.051 378 I HN 0.198 nan 8.210 nan 0.000 0.409 379 L N 0.388 121.630 121.223 0.032 0.000 2.418 379 L HA -0.076 4.316 4.340 0.087 0.000 0.218 379 L C 2.584 179.472 176.870 0.030 0.000 1.125 379 L CA 1.592 56.452 54.840 0.033 0.000 0.835 379 L CB -1.504 40.575 42.059 0.034 0.000 0.953 379 L HN 0.356 nan 8.230 nan 0.000 0.454 380 Q N -0.566 119.250 119.800 0.027 0.000 2.319 380 Q HA 0.316 4.708 4.340 0.087 0.000 0.202 380 Q C 0.894 176.907 176.000 0.022 0.000 0.896 380 Q CA 0.750 56.567 55.803 0.024 0.000 0.942 380 Q CB -1.427 27.325 28.738 0.023 0.000 1.083 380 Q HN 0.639 nan 8.270 nan 0.000 0.510 381 N N 0.000 118.713 118.700 0.022 0.000 1.763 381 N HA 0.000 4.792 4.740 0.087 0.000 0.220 381 N CA 0.000 53.061 53.050 0.019 0.000 0.885 381 N CB 0.000 38.497 38.487 0.017 0.000 1.341 381 N HN 0.000 nan 8.380 nan 0.000 0.667