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 1vp6_1_A DATA FIRST_RESID 218 DATA SEQUENCE VRRGDFVRNW QLVAAVPLFQ KLGPAVLVEI VRALRARTVP AGAVICRIGE DATA SEQUENCE PGDRMFFVVE GSVSVATPNP VELGPGAFFG EMALISGEPR SATVSAATTV DATA SEQUENCE SLLSLHSADF QMLCSSSPEI AEIFRKTALE RRG 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 218 V HA 0.000 nan 4.120 nan 0.000 0.244 218 V C 0.000 176.084 176.094 -0.017 0.000 1.182 218 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 218 V CB 0.000 31.783 31.823 -0.067 0.000 1.184 219 R N 4.455 124.967 120.500 0.021 0.000 2.491 219 R HA 0.349 4.687 4.340 -0.004 0.000 0.283 219 R C 1.332 177.681 176.300 0.083 0.000 1.072 219 R CA -0.095 56.027 56.100 0.036 0.000 1.048 219 R CB 0.746 31.070 30.300 0.041 0.000 0.983 219 R HN 0.860 nan 8.270 nan 0.000 0.450 220 R N 2.096 122.636 120.500 0.068 0.000 2.080 220 R HA -0.154 4.184 4.340 -0.004 0.000 0.236 220 R C 1.922 178.331 176.300 0.181 0.000 1.137 220 R CA 2.177 58.349 56.100 0.120 0.000 0.943 220 R CB -0.587 29.757 30.300 0.074 0.000 0.846 220 R HN 0.814 nan 8.270 nan 0.000 0.431 221 G N 0.784 109.653 108.800 0.116 0.000 2.446 221 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.217 221 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.217 221 G C 0.980 175.943 174.900 0.105 0.000 1.168 221 G CA 1.114 46.275 45.100 0.102 0.000 0.771 221 G HN 0.377 nan 8.290 nan 0.000 0.551 222 D N -0.088 120.370 120.400 0.097 0.000 2.144 222 D HA -0.092 4.545 4.640 -0.004 0.000 0.199 222 D C 1.979 178.328 176.300 0.081 0.000 0.984 222 D CA 0.513 54.555 54.000 0.070 0.000 0.834 222 D CB -0.276 40.555 40.800 0.052 0.000 0.955 222 D HN 0.304 nan 8.370 nan 0.000 0.465 223 F N 2.090 122.036 119.950 -0.007 0.000 2.051 223 F HA -0.236 4.288 4.527 -0.004 0.000 0.296 223 F C 2.346 178.188 175.800 0.070 0.000 1.122 223 F CA 1.596 59.590 58.000 -0.009 0.000 1.201 223 F CB -0.595 38.431 39.000 0.044 0.000 0.978 223 F HN -0.102 nan 8.300 nan 0.000 0.472 224 V N -0.825 119.184 119.914 0.159 0.000 2.490 224 V HA -0.213 3.905 4.120 -0.004 0.000 0.250 224 V C 2.415 178.565 176.094 0.092 0.000 1.061 224 V CA 2.104 64.499 62.300 0.159 0.000 1.064 224 V CB -1.211 30.723 31.823 0.185 0.000 0.670 224 V HN 0.326 nan 8.190 nan 0.000 0.461 225 R N 0.721 121.244 120.500 0.037 0.000 2.120 225 R HA -0.060 4.277 4.340 -0.004 0.000 0.234 225 R C 2.232 178.506 176.300 -0.043 0.000 1.123 225 R CA 1.647 57.757 56.100 0.017 0.000 0.975 225 R CB -0.435 29.878 30.300 0.020 0.000 0.866 225 R HN 0.577 nan 8.270 nan 0.000 0.446 226 N N -0.664 117.936 118.700 -0.167 0.000 2.309 226 N HA -0.156 4.582 4.740 -0.004 0.000 0.182 226 N C 0.956 176.257 175.510 -0.348 0.000 1.018 226 N CA 0.941 53.817 53.050 -0.290 0.000 0.876 226 N CB -0.157 38.064 38.487 -0.444 0.000 0.972 226 N HN 0.293 nan 8.380 nan 0.000 0.434 227 W N 1.043 122.212 121.300 -0.219 0.000 2.358 227 W HA -0.119 4.542 4.660 0.003 0.000 0.303 227 W C 2.467 178.932 176.519 -0.091 0.000 1.208 227 W CA 0.570 57.804 57.345 -0.184 0.000 1.274 227 W CB -0.286 29.047 29.460 -0.212 0.000 1.138 227 W HN 0.098 nan 8.180 nan 0.000 0.515 228 Q N 0.297 120.182 119.800 0.142 0.000 2.245 228 Q HA -0.041 4.297 4.340 -0.004 0.000 0.201 228 Q C 1.965 178.006 176.000 0.068 0.000 0.955 228 Q CA 1.337 57.199 55.803 0.099 0.000 0.870 228 Q CB -0.467 28.317 28.738 0.076 0.000 0.945 228 Q HN 0.338 nan 8.270 nan 0.000 0.461 229 L N -1.207 120.037 121.223 0.035 0.000 2.056 229 L HA -0.110 4.227 4.340 -0.004 0.000 0.207 229 L C 2.095 179.002 176.870 0.062 0.000 1.078 229 L CA 0.704 55.568 54.840 0.040 0.000 0.749 229 L CB -0.465 41.602 42.059 0.014 0.000 0.901 229 L HN 0.043 nan 8.230 nan 0.000 0.433 230 V N 0.309 120.234 119.914 0.019 0.000 2.594 230 V HA -0.248 3.870 4.120 -0.004 0.000 0.253 230 V C 2.696 178.893 176.094 0.172 0.000 1.069 230 V CA 1.584 63.937 62.300 0.089 0.000 1.082 230 V CB -0.667 31.078 31.823 -0.129 0.000 0.680 230 V HN 0.469 nan 8.190 nan 0.000 0.469 231 A N -0.081 122.814 122.820 0.125 0.000 2.070 231 A HA -0.028 4.290 4.320 -0.004 0.000 0.220 231 A C 2.257 179.900 177.584 0.098 0.000 1.159 231 A CA 1.619 53.728 52.037 0.120 0.000 0.656 231 A CB -0.447 18.616 19.000 0.104 0.000 0.800 231 A HN 0.576 nan 8.150 nan 0.000 0.453 232 A N -0.807 122.070 122.820 0.095 0.000 2.206 232 A HA 0.374 4.692 4.320 -0.004 0.000 0.211 232 A C 0.568 178.195 177.584 0.071 0.000 1.158 232 A CA 0.577 52.662 52.037 0.080 0.000 0.761 232 A CB -0.186 18.864 19.000 0.083 0.000 0.801 232 A HN 0.322 nan 8.150 nan 0.000 0.473 233 V N 0.821 120.773 119.914 0.063 0.000 2.275 233 V HA 0.190 4.307 4.120 -0.004 0.000 0.272 233 V C -1.819 174.216 176.094 -0.098 0.000 1.028 233 V CA -1.067 61.203 62.300 -0.050 0.000 0.810 233 V CB 1.177 32.852 31.823 -0.248 0.000 1.043 233 V HN 0.174 nan 8.190 nan 0.000 0.453 234 P HA -0.200 nan 4.420 nan 0.000 0.216 234 P C 1.888 179.159 177.300 -0.049 0.000 1.150 234 P CA 0.911 64.001 63.100 -0.016 0.000 0.843 234 P CB 0.276 31.980 31.700 0.006 0.000 0.787 235 L N -1.043 120.097 121.223 -0.138 0.000 2.051 235 L HA -0.166 4.172 4.340 -0.004 0.000 0.214 235 L C 1.950 178.764 176.870 -0.094 0.000 1.076 235 L CA 1.810 56.558 54.840 -0.153 0.000 0.758 235 L CB -1.345 40.579 42.059 -0.224 0.000 0.890 235 L HN -0.052 nan 8.230 nan 0.000 0.433 236 F N -1.169 118.774 119.950 -0.012 0.000 2.771 236 F HA -0.102 4.422 4.527 -0.005 0.000 0.299 236 F C 2.217 178.004 175.800 -0.021 0.000 1.177 236 F CA 0.010 57.978 58.000 -0.054 0.000 1.450 236 F CB -0.297 38.642 39.000 -0.103 0.000 1.114 236 F HN 0.246 nan 8.300 nan 0.000 0.587 237 Q N 0.522 120.403 119.800 0.136 0.000 2.436 237 Q HA -0.123 4.215 4.340 -0.004 0.000 0.209 237 Q C 1.533 177.574 176.000 0.069 0.000 0.965 237 Q CA 0.806 56.665 55.803 0.092 0.000 0.910 237 Q CB -0.041 28.732 28.738 0.059 0.000 0.980 237 Q HN 0.438 nan 8.270 nan 0.000 0.491 238 K N -0.071 120.369 120.400 0.066 0.000 2.487 238 K HA 0.104 4.421 4.320 -0.004 0.000 0.192 238 K C 0.019 176.641 176.600 0.037 0.000 1.027 238 K CA 0.168 56.477 56.287 0.037 0.000 1.054 238 K CB 0.359 32.867 32.500 0.013 0.000 0.824 238 K HN 0.119 nan 8.250 nan 0.000 0.510 239 L N 0.593 121.853 121.223 0.061 0.000 2.325 239 L HA 0.328 4.666 4.340 -0.004 0.000 0.279 239 L C 0.790 177.683 176.870 0.038 0.000 1.054 239 L CA -0.898 53.964 54.840 0.037 0.000 0.804 239 L CB 1.404 43.475 42.059 0.021 0.000 1.200 239 L HN 0.020 nan 8.230 nan 0.000 0.436 240 G N 1.580 110.395 108.800 0.025 0.000 2.547 240 G HA2 0.343 4.301 3.960 -0.004 0.000 0.291 240 G HA3 0.343 4.301 3.960 -0.004 0.000 0.291 240 G C -2.029 172.898 174.900 0.046 0.000 1.211 240 G CA -1.047 44.071 45.100 0.030 0.000 0.950 240 G HN 0.424 nan 8.290 nan 0.000 0.504 241 P HA -0.210 nan 4.420 nan 0.000 0.215 241 P C 2.214 179.569 177.300 0.092 0.000 1.163 241 P CA 2.573 65.719 63.100 0.077 0.000 0.894 241 P CB 0.118 31.843 31.700 0.041 0.000 0.791 242 A N -0.885 121.967 122.820 0.055 0.000 1.883 242 A HA -0.186 4.131 4.320 -0.004 0.000 0.217 242 A C 2.317 179.921 177.584 0.033 0.000 1.186 242 A CA 2.217 54.282 52.037 0.047 0.000 0.624 242 A CB -1.728 17.286 19.000 0.023 0.000 0.822 242 A HN 0.075 nan 8.150 nan 0.000 0.444 243 V N -0.145 119.775 119.914 0.010 0.000 2.548 243 V HA -0.174 3.944 4.120 -0.004 0.000 0.249 243 V C 2.477 178.532 176.094 -0.064 0.000 1.055 243 V CA 1.486 63.769 62.300 -0.029 0.000 1.065 243 V CB -0.731 31.070 31.823 -0.037 0.000 0.681 243 V HN 0.535 nan 8.190 nan 0.000 0.462 244 L N -0.308 120.904 121.223 -0.018 0.000 2.046 244 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 244 L C 2.493 179.295 176.870 -0.114 0.000 1.077 244 L CA 1.202 56.003 54.840 -0.066 0.000 0.747 244 L CB -0.531 41.615 42.059 0.144 0.000 0.896 244 L HN 0.203 nan 8.230 nan 0.000 0.432 245 V N -0.257 119.723 119.914 0.110 0.000 2.407 245 V HA -0.279 3.839 4.120 -0.004 0.000 0.248 245 V C 2.335 178.444 176.094 0.025 0.000 1.055 245 V CA 1.753 64.162 62.300 0.181 0.000 1.049 245 V CB -0.483 31.514 31.823 0.289 0.000 0.662 245 V HN 0.467 nan 8.190 nan 0.000 0.455 246 E N -0.402 119.781 120.200 -0.029 0.000 2.051 246 E HA -0.246 4.102 4.350 -0.004 0.000 0.192 246 E C 2.128 178.639 176.600 -0.148 0.000 0.991 246 E CA 1.585 57.945 56.400 -0.067 0.000 0.799 246 E CB -0.201 29.460 29.700 -0.065 0.000 0.748 246 E HN 0.501 nan 8.360 nan 0.000 0.449 247 I N 0.359 120.776 120.570 -0.255 0.000 2.353 247 I HA -0.191 3.976 4.170 -0.004 0.000 0.248 247 I C 2.046 177.902 176.117 -0.435 0.000 1.119 247 I CA 0.858 61.928 61.300 -0.384 0.000 1.417 247 I CB 0.074 37.700 38.000 -0.623 0.000 1.078 247 I HN -0.098 nan 8.210 nan 0.000 0.421 248 V N 0.684 120.284 119.914 -0.524 0.000 2.407 248 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 248 V C 2.604 178.521 176.094 -0.294 0.000 1.055 248 V CA 1.890 63.795 62.300 -0.659 0.000 1.049 248 V CB -0.816 30.223 31.823 -1.307 0.000 0.662 248 V HN 0.377 nan 8.190 nan 0.000 0.455 249 R N -0.162 120.293 120.500 -0.075 0.000 2.090 249 R HA -0.012 4.326 4.340 -0.004 0.000 0.228 249 R C 2.325 178.589 176.300 -0.060 0.000 1.110 249 R CA 1.355 57.486 56.100 0.051 0.000 0.973 249 R CB -0.379 29.946 30.300 0.042 0.000 0.869 249 R HN 0.534 nan 8.270 nan 0.000 0.440 250 A N 0.938 123.683 122.820 -0.125 0.000 1.935 250 A HA 0.109 4.426 4.320 -0.004 0.000 0.214 250 A C 0.971 178.445 177.584 -0.182 0.000 1.178 250 A CA 0.096 52.044 52.037 -0.148 0.000 0.640 250 A CB -0.110 18.810 19.000 -0.133 0.000 0.825 250 A HN 0.081 nan 8.150 nan 0.000 0.447 251 L N 1.404 122.509 121.223 -0.196 0.000 2.485 251 L HA 0.104 4.442 4.340 -0.004 0.000 0.275 251 L C 0.211 177.007 176.870 -0.124 0.000 1.207 251 L CA -0.007 54.735 54.840 -0.163 0.000 0.855 251 L CB 0.267 42.203 42.059 -0.206 0.000 1.114 251 L HN 0.294 nan 8.230 nan 0.000 0.485 252 R N 2.866 123.320 120.500 -0.077 0.000 2.343 252 R HA 0.570 4.908 4.340 -0.004 0.000 0.320 252 R C -0.551 175.772 176.300 0.037 0.000 0.956 252 R CA -0.656 55.425 56.100 -0.032 0.000 0.836 252 R CB 1.721 32.003 30.300 -0.029 0.000 1.151 252 R HN 0.671 nan 8.270 nan 0.000 0.450 253 A N 4.008 126.848 122.820 0.033 0.000 2.327 253 A HA 0.588 4.906 4.320 -0.004 0.000 0.283 253 A C 0.098 177.733 177.584 0.084 0.000 1.127 253 A CA -0.506 51.568 52.037 0.062 0.000 0.810 253 A CB 0.555 19.577 19.000 0.037 0.000 1.066 253 A HN 0.875 nan 8.150 nan 0.000 0.492 254 R N 0.333 120.898 120.500 0.109 0.000 2.629 254 R HA 0.657 4.994 4.340 -0.004 0.000 0.266 254 R C -1.492 174.865 176.300 0.095 0.000 1.051 254 R CA -0.551 55.612 56.100 0.105 0.000 0.895 254 R CB 1.111 31.493 30.300 0.137 0.000 1.246 254 R HN 0.406 nan 8.270 nan 0.000 0.459 255 T N 1.722 116.319 114.554 0.072 0.000 2.823 255 T HA 0.505 4.853 4.350 -0.004 0.000 0.279 255 T C -0.804 173.924 174.700 0.046 0.000 0.998 255 T CA -0.602 61.533 62.100 0.059 0.000 0.994 255 T CB 1.688 70.584 68.868 0.047 0.000 0.960 255 T HN 0.340 nan 8.240 nan 0.000 0.448 256 V N 5.996 125.931 119.914 0.036 0.000 2.487 256 V HA 0.450 4.567 4.120 -0.004 0.000 0.298 256 V C -2.121 173.977 176.094 0.008 0.000 1.028 256 V CA -2.133 60.176 62.300 0.016 0.000 0.860 256 V CB 1.785 33.608 31.823 -0.000 0.000 0.991 256 V HN 0.725 nan 8.190 nan 0.000 0.427 257 P HA 0.212 nan 4.420 nan 0.000 0.272 257 P C -0.298 176.995 177.300 -0.011 0.000 1.223 257 P CA -0.120 62.980 63.100 -0.000 0.000 0.784 257 P CB 0.926 32.626 31.700 0.000 0.000 0.923 258 A N 1.592 124.405 122.820 -0.011 0.000 2.567 258 A HA 0.366 4.684 4.320 -0.004 0.000 0.240 258 A C 1.544 179.113 177.584 -0.024 0.000 1.053 258 A CA 0.968 52.994 52.037 -0.019 0.000 0.755 258 A CB -1.611 17.381 19.000 -0.015 0.000 0.978 258 A HN 0.908 nan 8.150 nan 0.000 0.507 259 G N 1.109 109.888 108.800 -0.035 0.000 2.268 259 G HA2 0.126 4.084 3.960 -0.004 0.000 0.240 259 G HA3 0.126 4.084 3.960 -0.004 0.000 0.240 259 G C 0.695 175.570 174.900 -0.043 0.000 1.010 259 G CA 0.457 45.533 45.100 -0.039 0.000 0.618 259 G HN 2.274 nan 8.290 nan 0.000 0.516 260 A N 0.492 123.288 122.820 -0.040 0.000 2.462 260 A HA 0.617 4.935 4.320 -0.004 0.000 0.243 260 A C 0.768 178.317 177.584 -0.059 0.000 1.076 260 A CA 0.459 52.472 52.037 -0.040 0.000 0.773 260 A CB 0.768 19.751 19.000 -0.028 0.000 1.010 260 A HN 1.185 nan 8.150 nan 0.000 0.493 261 V N 3.792 123.674 119.914 -0.054 0.000 2.555 261 V HA 0.029 4.147 4.120 -0.004 0.000 0.286 261 V C 0.879 176.930 176.094 -0.073 0.000 1.044 261 V CA 0.339 62.600 62.300 -0.066 0.000 1.026 261 V CB 0.690 32.485 31.823 -0.046 0.000 0.981 261 V HN 0.820 nan 8.190 nan 0.000 0.480 262 I N 4.175 124.679 120.570 -0.111 0.000 2.556 262 I HA 0.082 4.250 4.170 -0.004 0.000 0.251 262 I C 0.887 176.950 176.117 -0.091 0.000 1.105 262 I CA 0.939 62.146 61.300 -0.155 0.000 1.436 262 I CB 0.048 37.896 38.000 -0.254 0.000 1.139 262 I HN 0.800 nan 8.210 nan 0.000 0.438 263 C N -0.320 118.954 119.300 -0.043 0.000 2.686 263 C HA 0.720 5.178 4.460 -0.004 0.000 0.318 263 C C -0.235 174.755 174.990 0.001 0.000 1.160 263 C CA -1.113 57.923 59.018 0.030 0.000 1.396 263 C CB 1.686 29.504 27.740 0.131 0.000 1.924 263 C HN 0.339 nan 8.230 nan 0.000 0.471 264 R N 2.884 123.388 120.500 0.006 0.000 2.474 264 R HA 0.617 4.955 4.340 -0.004 0.000 0.295 264 R C -0.198 176.101 176.300 -0.002 0.000 0.980 264 R CA -0.761 55.334 56.100 -0.008 0.000 0.934 264 R CB 1.265 31.560 30.300 -0.009 0.000 1.101 264 R HN 1.016 nan 8.270 nan 0.000 0.469 265 I N 3.592 124.156 120.570 -0.010 0.000 2.845 265 I HA -0.038 4.130 4.170 -0.004 0.000 0.296 265 I C 1.018 177.132 176.117 -0.005 0.000 1.216 265 I CA 2.158 63.453 61.300 -0.008 0.000 1.438 265 I CB 0.471 38.462 38.000 -0.014 0.000 1.342 265 I HN 1.049 nan 8.210 nan 0.000 0.577 266 G N 4.487 113.285 108.800 -0.003 0.000 2.205 266 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.261 266 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.261 266 G C 0.122 175.020 174.900 -0.003 0.000 0.980 266 G CA 0.320 45.418 45.100 -0.004 0.000 0.632 266 G HN 0.669 nan 8.290 nan 0.000 0.533 267 E N 1.627 121.827 120.200 -0.000 0.000 2.283 267 E HA 0.558 4.906 4.350 -0.004 0.000 0.271 267 E C -1.825 174.774 176.600 -0.002 0.000 1.031 267 E CA -1.851 54.549 56.400 0.000 0.000 0.868 267 E CB 1.317 31.020 29.700 0.006 0.000 1.094 267 E HN 0.199 nan 8.360 nan 0.000 0.401 268 P HA 0.195 nan 4.420 nan 0.000 0.272 268 P C -0.658 176.630 177.300 -0.020 0.000 1.223 268 P CA -0.380 62.710 63.100 -0.017 0.000 0.784 268 P CB 0.931 32.619 31.700 -0.020 0.000 0.923 269 G N 1.103 109.881 108.800 -0.037 0.000 2.609 269 G HA2 0.477 4.435 3.960 -0.004 0.000 0.308 269 G HA3 0.477 4.435 3.960 -0.004 0.000 0.308 269 G C -0.436 174.402 174.900 -0.102 0.000 1.369 269 G CA -0.554 44.515 45.100 -0.053 0.000 0.958 269 G HN 0.515 nan 8.290 nan 0.000 0.499 270 D N 0.392 120.711 120.400 -0.136 0.000 2.599 270 D HA 0.140 4.777 4.640 -0.004 0.000 0.249 270 D C 0.618 176.769 176.300 -0.249 0.000 1.313 270 D CA -0.439 53.457 54.000 -0.173 0.000 0.815 270 D CB 0.252 40.958 40.800 -0.158 0.000 1.077 270 D HN 0.703 nan 8.370 nan 0.000 0.492 271 R N -0.959 119.363 120.500 -0.298 0.000 2.728 271 R HA 0.612 4.950 4.340 -0.004 0.000 0.274 271 R C -1.245 174.708 176.300 -0.578 0.000 1.032 271 R CA -0.971 54.885 56.100 -0.405 0.000 0.866 271 R CB 0.858 30.884 30.300 -0.457 0.000 1.263 271 R HN 0.094 nan 8.270 nan 0.000 0.475 272 M N -0.120 119.047 119.600 -0.722 0.000 2.755 272 M HA 0.743 5.221 4.480 -0.004 0.000 0.298 272 M C -1.602 174.037 176.300 -1.101 0.000 1.251 272 M CA -0.858 53.960 55.300 -0.803 0.000 0.817 272 M CB 2.140 34.327 32.600 -0.688 0.000 1.760 272 M HN 0.456 nan 8.290 nan 0.000 0.473 273 F N 0.011 119.515 119.950 -0.743 0.000 2.588 273 F HA 0.762 5.287 4.527 -0.004 0.000 0.314 273 F C -1.362 173.975 175.800 -0.772 0.000 1.069 273 F CA -0.663 56.934 58.000 -0.673 0.000 0.931 273 F CB 1.946 40.394 39.000 -0.921 0.000 1.260 273 F HN 0.406 nan 8.300 nan 0.000 0.465 274 F N 1.056 121.056 119.950 0.084 0.000 2.518 274 F HA 0.599 5.124 4.527 -0.002 0.000 0.323 274 F C -0.425 175.481 175.800 0.176 0.000 1.129 274 F CA -1.262 56.833 58.000 0.158 0.000 0.920 274 F CB 1.652 40.762 39.000 0.184 0.000 1.160 274 F HN 0.036 nan 8.300 nan 0.000 0.440 275 V N 4.470 124.584 119.914 0.333 0.000 2.488 275 V HA 0.116 4.234 4.120 -0.004 0.000 0.277 275 V C 0.538 176.759 176.094 0.211 0.000 1.046 275 V CA -0.083 62.376 62.300 0.266 0.000 0.986 275 V CB 1.087 33.049 31.823 0.231 0.000 0.989 275 V HN 0.807 nan 8.190 nan 0.000 0.475 276 V N 3.384 123.404 119.914 0.177 0.000 2.581 276 V HA 0.194 4.312 4.120 -0.004 0.000 0.240 276 V C 0.687 176.841 176.094 0.100 0.000 1.054 276 V CA 0.851 63.233 62.300 0.136 0.000 1.076 276 V CB 0.237 32.135 31.823 0.124 0.000 0.748 276 V HN 0.938 nan 8.190 nan 0.000 0.474 277 E N -1.547 118.709 120.200 0.093 0.000 2.366 277 E HA 0.501 4.849 4.350 -0.004 0.000 0.278 277 E C -0.158 176.479 176.600 0.061 0.000 0.923 277 E CA 0.306 56.747 56.400 0.068 0.000 0.761 277 E CB 2.052 31.787 29.700 0.058 0.000 1.231 277 E HN 0.382 nan 8.360 nan 0.000 0.443 278 G N 1.516 110.343 108.800 0.044 0.000 2.660 278 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.215 278 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.215 278 G C -0.715 174.202 174.900 0.028 0.000 1.345 278 G CA -0.288 44.830 45.100 0.031 0.000 0.877 278 G HN 1.208 nan 8.290 nan 0.000 0.549 279 S N -1.819 113.885 115.700 0.008 0.000 2.579 279 S HA 0.911 5.379 4.470 -0.004 0.000 0.272 279 S C -0.297 174.274 174.600 -0.049 0.000 1.141 279 S CA 0.271 58.465 58.200 -0.010 0.000 0.843 279 S CB 1.840 65.026 63.200 -0.022 0.000 1.122 279 S HN 2.381 nan 8.310 nan 0.000 0.468 280 V N -1.145 118.711 119.914 -0.098 0.000 3.019 280 V HA 0.953 5.071 4.120 -0.004 0.000 0.317 280 V C -0.198 175.767 176.094 -0.215 0.000 1.094 280 V CA -0.655 61.522 62.300 -0.204 0.000 1.000 280 V CB 1.541 33.114 31.823 -0.415 0.000 1.060 280 V HN 1.063 nan 8.190 nan 0.000 0.443 281 S N 1.256 116.816 115.700 -0.232 0.000 2.552 281 S HA 0.666 5.134 4.470 -0.004 0.000 0.314 281 S C -0.799 173.669 174.600 -0.220 0.000 1.099 281 S CA -0.491 57.597 58.200 -0.186 0.000 1.070 281 S CB 1.206 64.329 63.200 -0.128 0.000 0.998 281 S HN 0.910 nan 8.310 nan 0.000 0.474 282 V N 4.877 124.671 119.914 -0.200 0.000 2.432 282 V HA 0.448 4.566 4.120 -0.004 0.000 0.271 282 V C 0.936 176.961 176.094 -0.116 0.000 1.046 282 V CA -0.454 61.739 62.300 -0.178 0.000 0.945 282 V CB 0.829 32.561 31.823 -0.151 0.000 0.992 282 V HN 1.018 nan 8.190 nan 0.000 0.471 283 A N 4.259 127.018 122.820 -0.102 0.000 3.029 283 A HA 0.384 4.702 4.320 -0.004 0.000 0.251 283 A C 1.017 178.569 177.584 -0.054 0.000 1.749 283 A CA -0.210 51.784 52.037 -0.072 0.000 1.386 283 A CB -0.981 17.979 19.000 -0.066 0.000 1.043 283 A HN 0.887 nan 8.150 nan 0.000 0.638 284 T N -2.478 112.044 114.554 -0.052 0.000 2.849 284 T HA 0.375 4.723 4.350 -0.004 0.000 0.284 284 T C -1.531 173.148 174.700 -0.034 0.000 1.004 284 T CA -1.495 60.583 62.100 -0.038 0.000 1.021 284 T CB 0.512 69.359 68.868 -0.036 0.000 1.013 284 T HN 0.103 nan 8.240 nan 0.000 0.527 285 P HA -0.140 nan 4.420 nan 0.000 0.220 285 P C 0.206 177.491 177.300 -0.025 0.000 1.155 285 P CA 1.276 64.362 63.100 -0.023 0.000 0.880 285 P CB 0.012 31.701 31.700 -0.018 0.000 0.790 286 N N -0.596 118.088 118.700 -0.026 0.000 2.626 286 N HA 0.193 4.931 4.740 -0.004 0.000 0.242 286 N C -2.631 172.858 175.510 -0.035 0.000 1.005 286 N CA -1.594 51.439 53.050 -0.028 0.000 0.905 286 N CB 0.738 39.211 38.487 -0.023 0.000 1.128 286 N HN 0.135 nan 8.380 nan 0.000 0.512 287 P HA -0.064 nan 4.420 nan 0.000 0.264 287 P C -0.362 176.904 177.300 -0.056 0.000 1.179 287 P CA 0.101 63.169 63.100 -0.053 0.000 0.763 287 P CB 0.978 32.645 31.700 -0.055 0.000 0.806 288 V N 3.321 123.193 119.914 -0.070 0.000 2.448 288 V HA 0.261 4.379 4.120 -0.004 0.000 0.295 288 V C 0.522 176.562 176.094 -0.091 0.000 1.025 288 V CA -0.590 61.667 62.300 -0.071 0.000 0.859 288 V CB 1.386 33.167 31.823 -0.069 0.000 0.988 288 V HN 0.590 nan 8.190 nan 0.000 0.431 289 E N 4.750 124.904 120.200 -0.077 0.000 2.266 289 E HA 0.608 4.955 4.350 -0.004 0.000 0.277 289 E C -1.492 175.061 176.600 -0.079 0.000 1.018 289 E CA -0.570 55.781 56.400 -0.082 0.000 0.840 289 E CB 1.228 30.892 29.700 -0.060 0.000 1.082 289 E HN 0.608 nan 8.360 nan 0.000 0.395 290 L N 4.193 125.364 121.223 -0.087 0.000 2.372 290 L HA 0.499 4.837 4.340 -0.004 0.000 0.274 290 L C 0.413 177.272 176.870 -0.019 0.000 0.988 290 L CA -0.807 53.998 54.840 -0.058 0.000 0.833 290 L CB 1.774 43.797 42.059 -0.059 0.000 1.236 290 L HN 0.690 nan 8.230 nan 0.000 0.410 291 G N 2.735 111.533 108.800 -0.004 0.000 2.606 291 G HA2 0.545 4.503 3.960 -0.004 0.000 0.262 291 G HA3 0.545 4.503 3.960 -0.004 0.000 0.262 291 G C -2.728 172.201 174.900 0.049 0.000 1.394 291 G CA -1.540 43.571 45.100 0.018 0.000 1.044 291 G HN 0.306 nan 8.290 nan 0.000 0.553 292 P HA 0.160 nan 4.420 nan 0.000 0.261 292 P C 0.863 178.206 177.300 0.071 0.000 1.173 292 P CA 1.876 65.018 63.100 0.070 0.000 0.760 292 P CB 0.762 32.494 31.700 0.054 0.000 0.783 293 G N 1.786 110.648 108.800 0.103 0.000 2.268 293 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.240 293 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.240 293 G C 0.513 175.492 174.900 0.133 0.000 1.010 293 G CA 0.043 45.202 45.100 0.098 0.000 0.618 293 G HN 0.850 nan 8.290 nan 0.000 0.516 294 A N 0.111 122.992 122.820 0.101 0.000 2.346 294 A HA 0.804 5.122 4.320 -0.004 0.000 0.252 294 A C -0.013 177.660 177.584 0.147 0.000 1.089 294 A CA 0.692 52.747 52.037 0.030 0.000 0.797 294 A CB 0.195 19.183 19.000 -0.018 0.000 1.047 294 A HN 1.720 nan 8.150 nan 0.000 0.494 295 F N -1.600 118.398 119.950 0.080 0.000 2.613 295 F HA 0.857 5.381 4.527 -0.004 0.000 0.314 295 F C -0.911 174.907 175.800 0.029 0.000 1.075 295 F CA -2.052 55.873 58.000 -0.126 0.000 0.945 295 F CB 1.152 39.903 39.000 -0.415 0.000 1.310 295 F HN 0.690 nan 8.300 nan 0.000 0.467 296 F N -1.488 118.536 119.950 0.123 0.000 2.713 296 F HA 0.771 5.295 4.527 -0.004 0.000 0.311 296 F C 0.309 176.161 175.800 0.086 0.000 1.141 296 F CA -1.142 56.911 58.000 0.088 0.000 0.939 296 F CB 1.620 40.631 39.000 0.018 0.000 1.325 296 F HN 1.246 nan 8.300 nan 0.000 0.453 297 G N 0.518 109.460 108.800 0.237 0.000 2.175 297 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.244 297 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.244 297 G C 0.793 175.594 174.900 -0.165 0.000 0.982 297 G CA 0.418 45.568 45.100 0.084 0.000 0.641 297 G HN 1.142 nan 8.290 nan 0.000 0.527 298 E N 0.589 120.677 120.200 -0.186 0.000 2.216 298 E HA 0.025 4.373 4.350 -0.004 0.000 0.192 298 E C 2.319 178.766 176.600 -0.254 0.000 0.988 298 E CA 1.144 57.313 56.400 -0.384 0.000 0.834 298 E CB -0.524 28.967 29.700 -0.348 0.000 0.772 298 E HN 0.614 nan 8.360 nan 0.000 0.479 299 M N 1.062 120.607 119.600 -0.091 0.000 2.159 299 M HA -0.063 4.415 4.480 -0.004 0.000 0.263 299 M C 2.473 178.725 176.300 -0.081 0.000 1.063 299 M CA 1.990 57.261 55.300 -0.049 0.000 1.110 299 M CB -0.322 32.281 32.600 0.004 0.000 1.374 299 M HN 0.243 nan 8.290 nan 0.000 0.411 300 A N 0.241 123.000 122.820 -0.103 0.000 1.969 300 A HA -0.072 4.246 4.320 -0.004 0.000 0.218 300 A C 2.081 179.573 177.584 -0.152 0.000 1.169 300 A CA 1.203 53.180 52.037 -0.100 0.000 0.635 300 A CB -0.761 18.188 19.000 -0.085 0.000 0.810 300 A HN 0.457 nan 8.150 nan 0.000 0.445 301 L N -0.497 120.556 121.223 -0.282 0.000 2.109 301 L HA -0.095 4.242 4.340 -0.004 0.000 0.207 301 L C 2.274 179.019 176.870 -0.209 0.000 1.086 301 L CA 0.526 55.135 54.840 -0.384 0.000 0.760 301 L CB -0.367 41.127 42.059 -0.942 0.000 0.910 301 L HN 0.298 nan 8.230 nan 0.000 0.437 302 I N -0.228 120.248 120.570 -0.156 0.000 2.333 302 I HA -0.170 3.998 4.170 -0.004 0.000 0.246 302 I C 2.655 178.786 176.117 0.023 0.000 1.106 302 I CA 1.756 63.065 61.300 0.015 0.000 1.411 302 I CB -0.841 37.188 38.000 0.049 0.000 1.082 302 I HN 0.313 nan 8.210 nan 0.000 0.420 303 S N -0.323 115.373 115.700 -0.007 0.000 2.492 303 S HA 0.208 4.676 4.470 -0.004 0.000 0.218 303 S C 1.767 176.364 174.600 -0.005 0.000 1.016 303 S CA 0.610 58.812 58.200 0.003 0.000 0.916 303 S CB 0.539 63.740 63.200 0.002 0.000 0.791 303 S HN 0.520 nan 8.310 nan 0.000 0.513 304 G N 0.933 109.719 108.800 -0.023 0.000 2.179 304 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.260 304 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.260 304 G C -0.128 174.759 174.900 -0.022 0.000 0.977 304 G CA 0.351 45.438 45.100 -0.022 0.000 0.641 304 G HN 0.616 nan 8.290 nan 0.000 0.533 305 E N 0.941 121.129 120.200 -0.020 0.000 2.342 305 E HA 0.449 4.797 4.350 -0.004 0.000 0.257 305 E C -2.132 174.456 176.600 -0.019 0.000 1.150 305 E CA -1.774 54.617 56.400 -0.015 0.000 0.926 305 E CB 0.672 30.367 29.700 -0.008 0.000 1.074 305 E HN 0.191 nan 8.360 nan 0.000 0.449 306 P HA 0.037 nan 4.420 nan 0.000 0.272 306 P C -0.814 176.482 177.300 -0.007 0.000 1.240 306 P CA -0.313 62.780 63.100 -0.011 0.000 0.791 306 P CB 0.519 32.214 31.700 -0.007 0.000 0.978 307 R N 0.841 121.341 120.500 -0.000 0.000 2.537 307 R HA -0.011 4.327 4.340 -0.004 0.000 0.281 307 R C 1.311 177.614 176.300 0.006 0.000 0.988 307 R CA 0.575 56.682 56.100 0.011 0.000 1.077 307 R CB -0.702 29.612 30.300 0.024 0.000 0.932 307 R HN 0.594 nan 8.270 nan 0.000 0.409 308 S N 0.673 116.378 115.700 0.008 0.000 2.527 308 S HA 0.219 4.686 4.470 -0.004 0.000 0.222 308 S C 0.664 175.263 174.600 -0.003 0.000 0.985 308 S CA 0.291 58.492 58.200 0.003 0.000 0.921 308 S CB 0.361 63.565 63.200 0.006 0.000 0.772 308 S HN 0.761 nan 8.310 nan 0.000 0.529 309 A N 0.070 122.888 122.820 -0.004 0.000 2.586 309 A HA 0.609 4.927 4.320 -0.004 0.000 0.291 309 A C -0.618 176.950 177.584 -0.028 0.000 1.062 309 A CA -0.769 51.256 52.037 -0.020 0.000 0.666 309 A CB 0.315 19.297 19.000 -0.030 0.000 1.281 309 A HN 0.093 nan 8.150 nan 0.000 0.421 310 T N 1.107 115.634 114.554 -0.045 0.000 2.832 310 T HA 0.517 4.865 4.350 -0.004 0.000 0.296 310 T C -0.345 174.290 174.700 -0.109 0.000 0.968 310 T CA 0.003 62.067 62.100 -0.060 0.000 1.107 310 T CB 0.642 69.477 68.868 -0.055 0.000 0.916 310 T HN 0.720 nan 8.240 nan 0.000 0.517 311 V N 3.525 123.351 119.914 -0.147 0.000 2.487 311 V HA 0.559 4.677 4.120 -0.004 0.000 0.298 311 V C -0.078 175.859 176.094 -0.261 0.000 1.028 311 V CA -0.678 61.449 62.300 -0.289 0.000 0.860 311 V CB 1.930 33.441 31.823 -0.521 0.000 0.991 311 V HN 0.950 nan 8.190 nan 0.000 0.427 312 S N 2.324 117.877 115.700 -0.246 0.000 2.599 312 S HA 0.805 5.273 4.470 -0.004 0.000 0.294 312 S C 0.017 174.509 174.600 -0.180 0.000 1.094 312 S CA -0.517 57.577 58.200 -0.178 0.000 0.931 312 S CB 1.940 65.068 63.200 -0.120 0.000 1.093 312 S HN 1.059 nan 8.310 nan 0.000 0.488 313 A N 0.920 123.666 122.820 -0.124 0.000 2.451 313 A HA 0.580 4.898 4.320 -0.004 0.000 0.266 313 A C 1.160 178.697 177.584 -0.078 0.000 1.119 313 A CA 0.003 51.985 52.037 -0.092 0.000 0.786 313 A CB -0.261 18.706 19.000 -0.054 0.000 1.061 313 A HN 1.019 nan 8.150 nan 0.000 0.503 314 A N 2.774 125.548 122.820 -0.078 0.000 1.930 314 A HA 0.304 4.622 4.320 -0.004 0.000 0.215 314 A C 1.429 178.989 177.584 -0.039 0.000 1.176 314 A CA 1.818 53.818 52.037 -0.062 0.000 0.632 314 A CB -0.382 18.579 19.000 -0.064 0.000 0.819 314 A HN 1.258 nan 8.150 nan 0.000 0.445 315 T N -4.673 109.863 114.554 -0.030 0.000 2.831 315 T HA 0.506 4.854 4.350 -0.004 0.000 0.287 315 T C -0.201 174.493 174.700 -0.010 0.000 1.070 315 T CA -0.296 61.795 62.100 -0.016 0.000 1.010 315 T CB 0.810 69.673 68.868 -0.008 0.000 1.264 315 T HN -0.024 nan 8.240 nan 0.000 0.532 316 T N 1.330 115.884 114.554 -0.001 0.000 2.928 316 T HA 0.478 4.826 4.350 -0.004 0.000 0.305 316 T C -0.217 174.492 174.700 0.015 0.000 1.035 316 T CA -0.240 61.864 62.100 0.006 0.000 1.145 316 T CB 0.185 69.060 68.868 0.011 0.000 0.963 316 T HN 0.587 nan 8.240 nan 0.000 0.545 317 V N 2.231 122.159 119.914 0.023 0.000 2.876 317 V HA 0.580 4.698 4.120 -0.004 0.000 0.312 317 V C -0.062 176.070 176.094 0.062 0.000 1.085 317 V CA -0.972 61.353 62.300 0.043 0.000 0.945 317 V CB 2.331 34.181 31.823 0.046 0.000 1.017 317 V HN 0.876 nan 8.190 nan 0.000 0.428 318 S N 4.297 120.044 115.700 0.079 0.000 2.442 318 S HA 0.825 5.292 4.470 -0.004 0.000 0.297 318 S C -0.898 173.780 174.600 0.131 0.000 1.131 318 S CA -0.395 57.859 58.200 0.091 0.000 1.092 318 S CB 0.236 63.484 63.200 0.080 0.000 0.998 318 S HN 0.542 nan 8.310 nan 0.000 0.478 319 L N 4.005 125.318 121.223 0.151 0.000 2.283 319 L HA 0.679 5.017 4.340 -0.004 0.000 0.259 319 L C -1.057 175.947 176.870 0.223 0.000 1.027 319 L CA -1.057 53.912 54.840 0.215 0.000 0.828 319 L CB 1.891 44.099 42.059 0.248 0.000 1.380 319 L HN 0.495 nan 8.230 nan 0.000 0.425 320 L N 1.149 122.546 121.223 0.291 0.000 2.404 320 L HA 0.419 4.757 4.340 -0.004 0.000 0.272 320 L C -0.417 176.638 176.870 0.307 0.000 0.980 320 L CA -0.332 54.658 54.840 0.250 0.000 0.836 320 L CB 2.102 44.297 42.059 0.226 0.000 1.238 320 L HN 0.666 nan 8.230 nan 0.000 0.408 321 S N 3.330 119.137 115.700 0.178 0.000 2.525 321 S HA 0.731 5.199 4.470 -0.004 0.000 0.290 321 S C -0.799 173.801 174.600 -0.001 0.000 1.152 321 S CA -0.732 57.464 58.200 -0.007 0.000 1.072 321 S CB 2.239 65.430 63.200 -0.016 0.000 1.027 321 S HN 0.433 nan 8.310 nan 0.000 0.500 322 L N 3.536 124.736 121.223 -0.038 0.000 2.342 322 L HA 0.459 4.797 4.340 -0.004 0.000 0.276 322 L C -0.311 176.598 176.870 0.064 0.000 0.997 322 L CA -0.312 54.561 54.840 0.054 0.000 0.838 322 L CB 0.921 43.120 42.059 0.233 0.000 1.224 322 L HN 0.913 nan 8.230 nan 0.000 0.416 323 H N 1.850 120.866 119.070 -0.090 0.000 2.679 323 H HA 0.056 4.610 4.556 -0.003 0.000 0.369 323 H C 0.940 176.250 175.328 -0.030 0.000 1.178 323 H CA 0.214 56.207 56.048 -0.091 0.000 1.419 323 H CB 1.245 30.972 29.762 -0.059 0.000 1.458 323 H HN 0.788 nan 8.280 nan 0.000 0.605 324 S N 1.674 117.409 115.700 0.058 0.000 2.368 324 S HA -0.282 4.186 4.470 -0.004 0.000 0.226 324 S C 2.268 176.957 174.600 0.149 0.000 1.044 324 S CA 1.590 59.829 58.200 0.066 0.000 1.062 324 S CB -0.406 62.792 63.200 -0.003 0.000 0.931 324 S HN 0.731 nan 8.310 nan 0.000 0.440 325 A N 1.272 124.156 122.820 0.107 0.000 1.908 325 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 325 A C 1.888 179.518 177.584 0.076 0.000 1.181 325 A CA 1.905 53.990 52.037 0.081 0.000 0.627 325 A CB -0.771 18.264 19.000 0.058 0.000 0.818 325 A HN 0.631 nan 8.150 nan 0.000 0.445 326 D N -1.454 118.997 120.400 0.085 0.000 2.234 326 D HA -0.062 4.576 4.640 -0.004 0.000 0.205 326 D C 1.547 177.899 176.300 0.086 0.000 0.962 326 D CA 0.868 54.897 54.000 0.049 0.000 0.855 326 D CB -0.277 40.529 40.800 0.010 0.000 0.951 326 D HN 0.527 nan 8.370 nan 0.000 0.500 327 F N 1.878 121.825 119.950 -0.004 0.000 2.186 327 F HA -0.128 4.396 4.527 -0.004 0.000 0.299 327 F C 2.310 178.127 175.800 0.027 0.000 1.090 327 F CA 1.161 59.162 58.000 0.002 0.000 1.307 327 F CB -0.040 38.918 39.000 -0.071 0.000 1.019 327 F HN -0.204 nan 8.300 nan 0.000 0.489 328 Q N 0.584 120.380 119.800 -0.006 0.000 2.084 328 Q HA -0.252 4.086 4.340 -0.004 0.000 0.202 328 Q C 2.395 178.323 176.000 -0.121 0.000 0.978 328 Q CA 2.055 57.800 55.803 -0.096 0.000 0.844 328 Q CB -0.454 28.302 28.738 0.029 0.000 0.898 328 Q HN 0.620 nan 8.270 nan 0.000 0.426 329 M N 0.127 119.689 119.600 -0.064 0.000 2.108 329 M HA -0.213 4.265 4.480 -0.004 0.000 0.261 329 M C 2.104 178.352 176.300 -0.087 0.000 1.066 329 M CA 1.282 56.545 55.300 -0.061 0.000 1.107 329 M CB -0.125 32.452 32.600 -0.039 0.000 1.356 329 M HN 0.311 nan 8.290 nan 0.000 0.406 330 L N 0.315 121.477 121.223 -0.102 0.000 2.046 330 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 330 L C 2.258 179.054 176.870 -0.122 0.000 1.077 330 L CA 1.884 56.671 54.840 -0.089 0.000 0.747 330 L CB -1.069 40.982 42.059 -0.013 0.000 0.896 330 L HN 0.455 nan 8.230 nan 0.000 0.432 331 C N -1.078 118.085 119.300 -0.229 0.000 2.425 331 C HA -0.095 4.363 4.460 -0.004 0.000 0.277 331 C C 2.906 177.823 174.990 -0.122 0.000 1.280 331 C CA 1.127 60.020 59.018 -0.209 0.000 1.744 331 C CB -1.148 26.391 27.740 -0.335 0.000 1.989 331 C HN 0.644 nan 8.230 nan 0.000 0.491 332 S N 0.622 116.259 115.700 -0.105 0.000 2.371 332 S HA -0.110 4.358 4.470 -0.004 0.000 0.224 332 S C 2.072 176.639 174.600 -0.055 0.000 1.029 332 S CA 1.406 59.567 58.200 -0.065 0.000 0.978 332 S CB -0.246 62.922 63.200 -0.052 0.000 0.833 332 S HN 0.662 nan 8.310 nan 0.000 0.466 333 S N 0.606 116.270 115.700 -0.059 0.000 2.423 333 S HA 0.063 4.531 4.470 -0.004 0.000 0.231 333 S C 0.921 175.493 174.600 -0.047 0.000 1.014 333 S CA 0.413 58.585 58.200 -0.048 0.000 0.965 333 S CB 0.046 63.216 63.200 -0.050 0.000 0.785 333 S HN 0.355 nan 8.310 nan 0.000 0.495 334 S N 0.641 116.305 115.700 -0.060 0.000 2.524 334 S HA 0.416 4.884 4.470 -0.004 0.000 0.227 334 S C -2.498 172.058 174.600 -0.073 0.000 1.304 334 S CA -1.535 56.629 58.200 -0.060 0.000 1.185 334 S CB 1.016 64.178 63.200 -0.063 0.000 1.104 334 S HN -0.109 nan 8.310 nan 0.000 0.475 335 P HA -0.127 nan 4.420 nan 0.000 0.216 335 P C 1.313 178.577 177.300 -0.059 0.000 1.150 335 P CA 0.835 63.906 63.100 -0.049 0.000 0.837 335 P CB 0.245 31.927 31.700 -0.032 0.000 0.786 336 E N -0.545 119.618 120.200 -0.061 0.000 2.051 336 E HA -0.185 4.162 4.350 -0.004 0.000 0.192 336 E C 1.720 178.246 176.600 -0.122 0.000 0.991 336 E CA 1.143 57.503 56.400 -0.067 0.000 0.799 336 E CB -0.381 29.289 29.700 -0.050 0.000 0.748 336 E HN 0.052 nan 8.360 nan 0.000 0.449 337 I N 1.296 121.759 120.570 -0.178 0.000 2.315 337 I HA -0.177 3.991 4.170 -0.004 0.000 0.248 337 I C 2.379 178.209 176.117 -0.478 0.000 1.117 337 I CA 1.235 62.310 61.300 -0.375 0.000 1.404 337 I CB -0.661 37.119 38.000 -0.366 0.000 1.071 337 I HN 0.155 nan 8.210 nan 0.000 0.419 338 A N -0.218 122.464 122.820 -0.229 0.000 1.908 338 A HA -0.291 4.027 4.320 -0.004 0.000 0.218 338 A C 2.393 179.973 177.584 -0.007 0.000 1.181 338 A CA 2.094 54.085 52.037 -0.077 0.000 0.627 338 A CB -0.754 18.215 19.000 -0.052 0.000 0.818 338 A HN 0.519 nan 8.150 nan 0.000 0.445 339 E N -0.287 119.889 120.200 -0.039 0.000 2.106 339 E HA -0.145 4.203 4.350 -0.004 0.000 0.192 339 E C 1.859 178.476 176.600 0.029 0.000 0.984 339 E CA 1.086 57.492 56.400 0.009 0.000 0.806 339 E CB -0.207 29.491 29.700 -0.004 0.000 0.750 339 E HN 0.684 nan 8.360 nan 0.000 0.458 340 I N 0.183 120.725 120.570 -0.047 0.000 2.226 340 I HA -0.255 3.913 4.170 -0.004 0.000 0.245 340 I C 2.030 178.252 176.117 0.175 0.000 1.100 340 I CA 1.065 62.372 61.300 0.011 0.000 1.374 340 I CB -0.323 37.623 38.000 -0.090 0.000 1.057 340 I HN 0.180 nan 8.210 nan 0.000 0.413 341 F N 0.476 120.481 119.950 0.092 0.000 2.102 341 F HA -0.227 4.298 4.527 -0.004 0.000 0.298 341 F C 2.894 178.786 175.800 0.154 0.000 1.105 341 F CA 0.752 58.814 58.000 0.102 0.000 1.239 341 F CB -0.328 38.736 39.000 0.107 0.000 0.991 341 F HN -0.020 nan 8.300 nan 0.000 0.474 342 R N 1.541 122.236 120.500 0.326 0.000 2.073 342 R HA -0.170 4.168 4.340 -0.004 0.000 0.234 342 R C 1.952 178.354 176.300 0.171 0.000 1.134 342 R CA 1.674 57.902 56.100 0.213 0.000 0.952 342 R CB -0.384 30.008 30.300 0.154 0.000 0.850 342 R HN 0.260 nan 8.270 nan 0.000 0.433 343 K N -0.638 119.855 120.400 0.156 0.000 2.097 343 K HA -0.068 4.250 4.320 -0.004 0.000 0.206 343 K C 2.091 178.778 176.600 0.145 0.000 1.049 343 K CA 1.948 58.310 56.287 0.125 0.000 0.933 343 K CB -0.089 32.471 32.500 0.100 0.000 0.717 343 K HN 0.233 nan 8.250 nan 0.000 0.442 344 T N 1.019 115.704 114.554 0.219 0.000 2.777 344 T HA -0.100 4.248 4.350 -0.004 0.000 0.266 344 T C 2.011 176.824 174.700 0.188 0.000 1.040 344 T CA 1.275 63.511 62.100 0.228 0.000 1.141 344 T CB -0.207 68.910 68.868 0.415 0.000 0.868 344 T HN 0.306 nan 8.240 nan 0.000 0.444 345 A N 1.256 124.204 122.820 0.214 0.000 1.902 345 A HA 0.011 4.329 4.320 -0.004 0.000 0.217 345 A C 2.299 179.942 177.584 0.098 0.000 1.181 345 A CA 1.186 53.311 52.037 0.147 0.000 0.623 345 A CB -0.940 18.141 19.000 0.134 0.000 0.818 345 A HN 0.474 nan 8.150 nan 0.000 0.443 346 L N -0.688 120.594 121.223 0.098 0.000 2.046 346 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 346 L C 2.644 179.548 176.870 0.057 0.000 1.077 346 L CA 2.258 57.140 54.840 0.070 0.000 0.747 346 L CB -0.298 41.803 42.059 0.069 0.000 0.896 346 L HN 0.679 nan 8.230 nan 0.000 0.432 347 E N -0.247 119.991 120.200 0.062 0.000 2.106 347 E HA -0.249 4.099 4.350 -0.004 0.000 0.192 347 E C 2.250 178.870 176.600 0.034 0.000 0.984 347 E CA 1.031 57.458 56.400 0.044 0.000 0.806 347 E CB 0.070 29.797 29.700 0.045 0.000 0.750 347 E HN 0.435 nan 8.360 nan 0.000 0.458 348 R N 0.595 121.120 120.500 0.042 0.000 2.115 348 R HA -0.018 4.320 4.340 -0.004 0.000 0.226 348 R C 0.928 177.243 176.300 0.024 0.000 1.100 348 R CA 0.686 56.803 56.100 0.028 0.000 0.980 348 R CB -0.314 30.008 30.300 0.036 0.000 0.875 348 R HN 0.164 nan 8.270 nan 0.000 0.445 349 R N 1.167 121.686 120.500 0.032 0.000 2.537 349 R HA 0.258 4.596 4.340 -0.004 0.000 0.280 349 R C 0.293 176.603 176.300 0.018 0.000 1.058 349 R CA 0.380 56.495 56.100 0.024 0.000 1.057 349 R CB 0.280 30.597 30.300 0.029 0.000 0.973 349 R HN 0.170 nan 8.270 nan 0.000 0.438 350 G N 0.000 108.807 108.800 0.012 0.000 5.446 350 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 350 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 350 G CA 0.000 45.105 45.100 0.008 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925