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 3ouh_1_A DATA FIRST_RESID 188 DATA SEQUENCE LPALKLALEY IVPcMNKHGI cVVDDFLGKE TGQQIGDEVR ALHDTGKFTD DATA SEQUENCE GQLVSQXXXX SKDIRGDKIT WIEGKEPGCE TIGLLMSSMD DLIRHCNGKL DATA SEQUENCE GSYKINGRTK AMVACYPGNG TGYVRHVDNP NGDGRCVTCI YYLNKDWDAK DATA SEQUENCE VSGGILRIFP EGKAQFADIE PKFDRLLFFW SDRRNPHEVQ PAYATRYAIT DATA SEQUENCE VWYFDADERA RAKVKY 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 188 L HA 0.000 nan 4.340 nan 0.000 0.249 188 L C 0.000 176.881 176.870 0.018 0.000 1.165 188 L CA 0.000 54.849 54.840 0.016 0.000 0.813 188 L CB 0.000 42.082 42.059 0.039 0.000 0.961 189 P HA 0.385 nan 4.420 nan 0.000 0.276 189 P C 0.581 177.893 177.300 0.020 0.000 1.230 189 P CA -0.383 62.716 63.100 -0.002 0.000 0.776 189 P CB 1.400 33.078 31.700 -0.037 0.000 0.888 190 A N 2.707 125.568 122.820 0.069 0.000 1.985 190 A HA -0.248 4.072 4.320 -0.001 0.000 0.223 190 A C 1.820 179.442 177.584 0.063 0.000 1.189 190 A CA 1.852 53.977 52.037 0.147 0.000 0.658 190 A CB -1.168 18.009 19.000 0.294 0.000 0.820 190 A HN 0.567 nan 8.150 nan 0.000 0.464 191 L N -0.378 120.760 121.223 -0.142 0.000 2.093 191 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 191 L C 2.232 179.057 176.870 -0.075 0.000 1.085 191 L CA 2.636 57.338 54.840 -0.231 0.000 0.755 191 L CB -0.728 41.063 42.059 -0.447 0.000 0.904 191 L HN 0.535 nan 8.230 nan 0.000 0.435 192 K N -1.183 119.191 120.400 -0.044 0.000 2.007 192 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 192 K C 2.112 178.733 176.600 0.034 0.000 1.047 192 K CA 1.302 57.585 56.287 -0.007 0.000 0.937 192 K CB -0.296 32.201 32.500 -0.005 0.000 0.718 192 K HN 0.222 nan 8.250 nan 0.000 0.438 193 L N 1.426 122.684 121.223 0.059 0.000 2.012 193 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 193 L C 2.266 179.200 176.870 0.107 0.000 1.073 193 L CA 2.234 57.142 54.840 0.113 0.000 0.748 193 L CB -1.076 41.072 42.059 0.148 0.000 0.891 193 L HN 0.312 nan 8.230 nan 0.000 0.431 194 A N -0.917 121.934 122.820 0.052 0.000 1.883 194 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 194 A C 2.262 179.834 177.584 -0.019 0.000 1.186 194 A CA 2.234 54.265 52.037 -0.010 0.000 0.624 194 A CB -0.776 18.234 19.000 0.016 0.000 0.822 194 A HN 0.501 nan 8.150 nan 0.000 0.444 195 L N -1.341 119.885 121.223 0.005 0.000 2.202 195 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 195 L C 2.261 179.142 176.870 0.018 0.000 1.083 195 L CA 0.824 55.664 54.840 0.000 0.000 0.790 195 L CB -0.354 41.703 42.059 -0.002 0.000 0.942 195 L HN 0.410 nan 8.230 nan 0.000 0.452 196 E N -1.393 118.836 120.200 0.048 0.000 2.442 196 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 196 E C 0.934 177.630 176.600 0.159 0.000 1.030 196 E CA 0.725 57.171 56.400 0.077 0.000 0.869 196 E CB 0.472 30.211 29.700 0.066 0.000 0.857 196 E HN 0.433 nan 8.360 nan 0.000 0.505 197 Y N -0.318 119.967 120.300 -0.025 0.000 3.199 197 Y HA 0.082 4.632 4.550 -0.000 0.000 0.211 197 Y C 1.793 177.658 175.900 -0.058 0.000 0.959 197 Y CA -0.167 57.919 58.100 -0.024 0.000 1.528 197 Y CB -0.059 38.398 38.460 -0.004 0.000 1.487 197 Y HN -0.193 nan 8.280 nan 0.000 0.403 198 I N 0.385 120.852 120.570 -0.173 0.000 2.091 198 I HA -0.261 3.908 4.170 -0.001 0.000 0.239 198 I C 2.249 178.153 176.117 -0.355 0.000 1.061 198 I CA 1.758 62.836 61.300 -0.371 0.000 1.317 198 I CB -1.521 36.240 38.000 -0.398 0.000 1.031 198 I HN 0.152 nan 8.210 nan 0.000 0.401 199 V N 2.279 122.060 119.914 -0.221 0.000 2.261 199 V HA -0.149 3.970 4.120 -0.001 0.000 0.246 199 V C -0.084 175.934 176.094 -0.126 0.000 1.047 199 V CA 2.161 64.371 62.300 -0.150 0.000 1.015 199 V CB -2.314 29.462 31.823 -0.078 0.000 0.642 199 V HN 0.304 nan 8.190 nan 0.000 0.446 200 P HA -0.168 nan 4.420 nan 0.000 0.217 200 P C 2.047 179.256 177.300 -0.151 0.000 1.150 200 P CA 1.732 64.774 63.100 -0.096 0.000 0.832 200 P CB -0.261 31.405 31.700 -0.056 0.000 0.787 201 c N -0.237 118.213 118.600 -0.250 0.000 2.442 201 c HA -0.109 4.460 4.570 -0.001 0.000 0.279 201 c C 2.729 176.693 174.090 -0.210 0.000 1.237 201 c CA 1.038 57.201 56.329 -0.278 0.000 1.722 201 c CB -1.809 40.358 42.510 -0.571 0.000 2.056 201 c HN 0.074 nan 8.230 nan 0.000 0.469 202 M N 1.507 120.939 119.600 -0.280 0.000 2.143 202 M HA -0.135 4.344 4.480 -0.001 0.000 0.258 202 M C 1.781 178.071 176.300 -0.017 0.000 1.071 202 M CA 1.622 56.727 55.300 -0.325 0.000 1.088 202 M CB -1.689 30.614 32.600 -0.494 0.000 1.360 202 M HN 0.568 nan 8.290 nan 0.000 0.404 203 N N -0.435 118.302 118.700 0.061 0.000 2.409 203 N HA -0.086 4.653 4.740 -0.001 0.000 0.179 203 N C 1.716 177.295 175.510 0.114 0.000 1.032 203 N CA 0.795 53.962 53.050 0.195 0.000 0.898 203 N CB 0.213 38.763 38.487 0.105 0.000 0.971 203 N HN 0.456 nan 8.380 nan 0.000 0.441 204 K N -0.500 119.884 120.400 -0.027 0.000 2.190 204 K HA 0.054 4.373 4.320 -0.001 0.000 0.202 204 K C 1.291 177.805 176.600 -0.144 0.000 1.045 204 K CA 0.567 56.757 56.287 -0.161 0.000 0.976 204 K CB 0.270 32.542 32.500 -0.379 0.000 0.849 204 K HN 0.067 nan 8.250 nan 0.000 0.468 205 H N -1.340 117.756 119.070 0.043 0.000 2.681 205 H HA 0.236 4.792 4.556 -0.001 0.000 0.268 205 H C 0.966 176.327 175.328 0.056 0.000 0.967 205 H CA 0.893 56.964 56.048 0.038 0.000 1.233 205 H CB 1.162 30.917 29.762 -0.011 0.000 1.445 205 H HN 0.493 nan 8.280 nan 0.000 0.494 206 G N 1.266 110.123 108.800 0.095 0.000 2.153 206 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.252 206 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.252 206 G C 0.083 174.825 174.900 -0.263 0.000 0.994 206 G CA 0.577 45.560 45.100 -0.195 0.000 0.698 206 G HN 0.366 nan 8.290 nan 0.000 0.521 207 I N -0.637 119.866 120.570 -0.111 0.000 2.649 207 I HA 0.448 4.617 4.170 -0.001 0.000 0.289 207 I C -0.246 175.852 176.117 -0.031 0.000 1.222 207 I CA -0.941 60.343 61.300 -0.026 0.000 1.046 207 I CB 2.197 40.200 38.000 0.006 0.000 1.272 207 I HN 0.106 nan 8.210 nan 0.000 0.425 208 c N 4.955 123.561 118.600 0.009 0.000 2.783 208 c HA 0.706 5.275 4.570 -0.001 0.000 0.312 208 c C -0.336 173.833 174.090 0.133 0.000 1.182 208 c CA -0.805 55.533 56.329 0.016 0.000 1.432 208 c CB 1.982 44.409 42.510 -0.139 0.000 1.933 208 c HN 0.441 nan 8.230 nan 0.000 0.473 209 V N 2.693 122.717 119.914 0.184 0.000 2.409 209 V HA 0.528 4.647 4.120 -0.001 0.000 0.291 209 V C -0.419 175.835 176.094 0.267 0.000 1.020 209 V CA -0.425 61.980 62.300 0.174 0.000 0.848 209 V CB 1.593 33.489 31.823 0.121 0.000 0.990 209 V HN 0.679 nan 8.190 nan 0.000 0.430 210 V N 4.355 124.376 119.914 0.179 0.000 2.334 210 V HA 0.365 4.484 4.120 -0.001 0.000 0.281 210 V C -0.037 176.122 176.094 0.109 0.000 1.016 210 V CA -0.558 61.835 62.300 0.155 0.000 0.832 210 V CB 1.297 33.202 31.823 0.137 0.000 0.999 210 V HN 0.818 nan 8.190 nan 0.000 0.439 211 D N 3.294 123.744 120.400 0.084 0.000 2.344 211 D HA 0.127 4.766 4.640 -0.001 0.000 0.244 211 D C 0.030 176.401 176.300 0.118 0.000 1.134 211 D CA 0.025 54.076 54.000 0.085 0.000 0.930 211 D CB 0.790 41.623 40.800 0.054 0.000 1.175 211 D HN 0.623 nan 8.370 nan 0.000 0.437 212 D N 1.129 121.599 120.400 0.117 0.000 2.980 212 D HA -0.258 4.381 4.640 -0.001 0.000 0.218 212 D C 0.663 177.067 176.300 0.174 0.000 1.225 212 D CA 0.353 54.427 54.000 0.123 0.000 0.804 212 D CB -0.824 40.034 40.800 0.097 0.000 0.906 212 D HN 0.361 nan 8.370 nan 0.000 0.396 213 F N 0.497 120.479 119.950 0.053 0.000 2.179 213 F HA 0.068 4.594 4.527 -0.002 0.000 0.292 213 F C 1.711 177.522 175.800 0.019 0.000 1.089 213 F CA 1.056 59.090 58.000 0.056 0.000 1.295 213 F CB 0.028 39.091 39.000 0.105 0.000 1.041 213 F HN 0.215 nan 8.300 nan 0.000 0.487 214 L N -0.573 120.498 121.223 -0.253 0.000 2.701 214 L HA 0.412 4.751 4.340 -0.001 0.000 0.238 214 L C 0.674 177.459 176.870 -0.141 0.000 1.106 214 L CA 0.252 54.856 54.840 -0.393 0.000 0.898 214 L CB 0.018 41.805 42.059 -0.454 0.000 1.188 214 L HN 0.321 nan 8.230 nan 0.000 0.508 215 G N 1.100 109.882 108.800 -0.031 0.000 2.699 215 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.686 215 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.686 215 G C 0.136 175.111 174.900 0.125 0.000 1.301 215 G CA 0.062 45.189 45.100 0.046 0.000 0.816 215 G HN 0.110 nan 8.290 nan 0.000 0.595 216 K N 0.051 120.573 120.400 0.204 0.000 2.147 216 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 216 K C 2.075 178.828 176.600 0.255 0.000 1.049 216 K CA 2.573 59.062 56.287 0.337 0.000 0.936 216 K CB -0.200 32.422 32.500 0.202 0.000 0.722 216 K HN 0.619 nan 8.250 nan 0.000 0.446 217 E N -0.636 119.646 120.200 0.136 0.000 2.016 217 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 217 E C 1.566 178.223 176.600 0.096 0.000 0.985 217 E CA 1.728 58.184 56.400 0.093 0.000 0.802 217 E CB -0.065 29.664 29.700 0.048 0.000 0.762 217 E HN 0.410 nan 8.360 nan 0.000 0.448 218 T N 0.153 114.743 114.554 0.059 0.000 2.720 218 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 218 T C 1.770 176.518 174.700 0.079 0.000 1.037 218 T CA 1.168 63.285 62.100 0.028 0.000 1.144 218 T CB -0.830 68.009 68.868 -0.048 0.000 0.864 218 T HN 0.399 nan 8.240 nan 0.000 0.444 219 G N 1.373 110.250 108.800 0.128 0.000 2.529 219 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.219 219 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.219 219 G C 1.565 176.673 174.900 0.348 0.000 1.177 219 G CA 0.823 46.013 45.100 0.151 0.000 0.773 219 G HN 0.431 nan 8.290 nan 0.000 0.573 220 Q N -0.154 119.891 119.800 0.409 0.000 2.124 220 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 220 Q C 2.791 178.882 176.000 0.150 0.000 0.977 220 Q CA 1.398 57.359 55.803 0.262 0.000 0.850 220 Q CB -0.219 28.606 28.738 0.146 0.000 0.901 220 Q HN 0.674 nan 8.270 nan 0.000 0.429 221 Q N 0.083 119.951 119.800 0.114 0.000 2.124 221 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 221 Q C 2.120 178.153 176.000 0.055 0.000 0.977 221 Q CA 0.978 56.819 55.803 0.064 0.000 0.850 221 Q CB -0.085 28.676 28.738 0.040 0.000 0.901 221 Q HN 0.370 nan 8.270 nan 0.000 0.429 222 I N 0.323 120.939 120.570 0.076 0.000 2.163 222 I HA -0.191 3.978 4.170 -0.001 0.000 0.240 222 I C 2.400 178.548 176.117 0.051 0.000 1.081 222 I CA 1.155 62.496 61.300 0.069 0.000 1.353 222 I CB -0.731 37.342 38.000 0.121 0.000 1.054 222 I HN 0.267 nan 8.210 nan 0.000 0.407 223 G N 0.699 109.551 108.800 0.088 0.000 2.574 223 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.220 223 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.220 223 G C 1.263 176.142 174.900 -0.034 0.000 1.173 223 G CA 1.521 46.636 45.100 0.026 0.000 0.772 223 G HN 0.297 nan 8.290 nan 0.000 0.585 224 D N 0.594 121.004 120.400 0.016 0.000 2.106 224 D HA -0.078 4.561 4.640 -0.001 0.000 0.191 224 D C 2.494 178.796 176.300 0.002 0.000 0.997 224 D CA 1.296 55.303 54.000 0.011 0.000 0.834 224 D CB -0.379 40.437 40.800 0.027 0.000 0.956 224 D HN 0.524 nan 8.370 nan 0.000 0.448 225 E N 0.059 120.262 120.200 0.005 0.000 2.077 225 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 225 E C 2.310 178.915 176.600 0.009 0.000 0.989 225 E CA 0.541 56.946 56.400 0.009 0.000 0.800 225 E CB 0.083 29.788 29.700 0.008 0.000 0.746 225 E HN 0.063 nan 8.360 nan 0.000 0.452 226 V N 1.135 121.032 119.914 -0.028 0.000 2.295 226 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 226 V C 2.287 178.361 176.094 -0.033 0.000 1.049 226 V CA 1.773 64.049 62.300 -0.041 0.000 1.024 226 V CB -0.445 31.270 31.823 -0.181 0.000 0.648 226 V HN 0.191 nan 8.190 nan 0.000 0.447 227 R N -0.131 120.272 120.500 -0.162 0.000 2.105 227 R HA -0.153 4.186 4.340 -0.001 0.000 0.239 227 R C 2.362 178.747 176.300 0.141 0.000 1.135 227 R CA 1.516 57.616 56.100 -0.001 0.000 0.967 227 R CB -0.548 29.747 30.300 -0.008 0.000 0.861 227 R HN 0.549 nan 8.270 nan 0.000 0.442 228 A N 0.792 123.666 122.820 0.089 0.000 2.015 228 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 228 A C 2.090 179.752 177.584 0.131 0.000 1.163 228 A CA 0.945 53.038 52.037 0.093 0.000 0.646 228 A CB -0.330 18.702 19.000 0.053 0.000 0.806 228 A HN 0.182 nan 8.150 nan 0.000 0.448 229 L N -1.798 119.529 121.223 0.173 0.000 2.027 229 L HA -0.182 4.157 4.340 -0.001 0.000 0.206 229 L C 2.633 179.759 176.870 0.427 0.000 1.074 229 L CA 1.700 56.656 54.840 0.192 0.000 0.745 229 L CB -0.750 41.349 42.059 0.065 0.000 0.898 229 L HN 0.624 nan 8.230 nan 0.000 0.433 230 H N 0.325 119.727 119.070 0.553 0.000 2.267 230 H HA -0.221 4.334 4.556 -0.002 0.000 0.297 230 H C 1.703 177.175 175.328 0.241 0.000 1.080 230 H CA 1.832 58.149 56.048 0.449 0.000 1.278 230 H CB 0.256 30.163 29.762 0.241 0.000 1.365 230 H HN 0.314 nan 8.280 nan 0.000 0.489 231 D N -0.185 120.301 120.400 0.144 0.000 2.221 231 D HA -0.114 4.525 4.640 -0.001 0.000 0.204 231 D C 1.692 178.008 176.300 0.027 0.000 0.982 231 D CA 1.692 55.694 54.000 0.005 0.000 0.857 231 D CB -0.343 40.482 40.800 0.042 0.000 0.934 231 D HN 0.537 nan 8.370 nan 0.000 0.475 232 T N -3.404 111.200 114.554 0.082 0.000 3.214 232 T HA 0.439 4.788 4.350 -0.001 0.000 0.264 232 T C 1.330 176.077 174.700 0.078 0.000 1.012 232 T CA 0.160 62.298 62.100 0.063 0.000 0.901 232 T CB 0.351 69.253 68.868 0.057 0.000 1.070 232 T HN 0.158 nan 8.240 nan 0.000 0.561 233 G N 2.380 111.246 108.800 0.111 0.000 2.198 233 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 233 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 233 G C 0.851 175.828 174.900 0.127 0.000 1.025 233 G CA 0.352 45.522 45.100 0.117 0.000 0.769 233 G HN 0.536 nan 8.290 nan 0.000 0.507 234 K N -1.003 119.478 120.400 0.136 0.000 2.361 234 K HA 0.195 4.514 4.320 -0.001 0.000 0.196 234 K C 0.985 177.566 176.600 -0.031 0.000 1.039 234 K CA 0.066 56.359 56.287 0.011 0.000 1.001 234 K CB 0.313 32.757 32.500 -0.094 0.000 0.795 234 K HN 0.421 nan 8.250 nan 0.000 0.495 235 F N 2.558 122.553 119.950 0.075 0.000 2.444 235 F HA -0.031 4.495 4.527 -0.002 0.000 0.331 235 F C 1.658 177.478 175.800 0.032 0.000 1.167 235 F CA -0.232 57.800 58.000 0.053 0.000 1.262 235 F CB 0.189 39.242 39.000 0.089 0.000 1.196 235 F HN -0.068 nan 8.300 nan 0.000 0.583 236 T N -0.968 113.704 114.554 0.197 0.000 2.900 236 T HA 0.049 4.399 4.350 -0.001 0.000 0.307 236 T C 0.856 175.620 174.700 0.106 0.000 1.065 236 T CA -0.396 61.772 62.100 0.113 0.000 1.105 236 T CB 0.690 69.596 68.868 0.063 0.000 0.979 236 T HN 0.682 nan 8.240 nan 0.000 0.544 237 D N 2.110 122.550 120.400 0.066 0.000 4.735 237 D HA -0.221 4.418 4.640 -0.001 0.000 0.484 237 D C 0.903 177.208 176.300 0.009 0.000 1.489 237 D CA 3.256 57.276 54.000 0.033 0.000 1.338 237 D CB -1.077 39.736 40.800 0.021 0.000 0.466 237 D HN 1.576 nan 8.370 nan 0.000 0.814 238 G N -1.275 107.519 108.800 -0.011 0.000 2.742 238 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.686 238 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.686 238 G C -0.762 174.092 174.900 -0.076 0.000 1.220 238 G CA 0.066 45.128 45.100 -0.063 0.000 0.783 238 G HN 0.484 nan 8.290 nan 0.000 0.646 239 Q N -0.027 119.700 119.800 -0.122 0.000 2.263 239 Q HA 0.291 4.631 4.340 -0.001 0.000 0.289 239 Q C 0.422 176.349 176.000 -0.122 0.000 1.061 239 Q CA -0.560 55.158 55.803 -0.142 0.000 0.927 239 Q CB 0.493 29.083 28.738 -0.246 0.000 1.154 239 Q HN 0.784 nan 8.270 nan 0.000 0.378 240 L N 6.318 127.483 121.223 -0.097 0.000 2.485 240 L HA 0.003 4.342 4.340 -0.001 0.000 0.279 240 L C 0.275 177.090 176.870 -0.092 0.000 1.124 240 L CA 0.564 55.358 54.840 -0.076 0.000 0.888 240 L CB 0.569 42.596 42.059 -0.053 0.000 1.217 240 L HN 0.744 nan 8.230 nan 0.000 0.464 241 V N 2.737 122.601 119.914 -0.084 0.000 2.278 241 V HA 0.043 4.162 4.120 -0.001 0.000 0.238 241 V C 1.008 177.070 176.094 -0.054 0.000 1.039 241 V CA 0.954 63.206 62.300 -0.080 0.000 1.017 241 V CB -0.104 31.678 31.823 -0.067 0.000 0.657 241 V HN 0.760 nan 8.190 nan 0.000 0.462 242 S N -0.157 115.519 115.700 -0.039 0.000 2.438 242 S HA 0.470 4.939 4.470 -0.001 0.000 0.316 242 S C -0.412 174.175 174.600 -0.023 0.000 1.084 242 S CA -0.445 57.739 58.200 -0.027 0.000 1.107 242 S CB 0.971 64.160 63.200 -0.018 0.000 0.981 242 S HN 0.484 nan 8.310 nan 0.000 0.466 249 K N 3.777 124.177 120.400 -0.000 0.000 2.111 249 K HA 0.360 4.679 4.320 -0.001 0.000 0.249 249 K C -0.922 175.677 176.600 -0.002 0.000 1.157 249 K CA -0.016 56.271 56.287 -0.000 0.000 1.048 249 K CB -0.512 31.989 32.500 0.001 0.000 1.498 249 K HN 0.250 nan 8.250 nan 0.000 0.344 250 D N 1.359 121.756 120.400 -0.004 0.000 2.352 250 D HA 0.029 4.668 4.640 -0.001 0.000 0.238 250 D C 0.381 176.675 176.300 -0.010 0.000 1.286 250 D CA 0.180 54.175 54.000 -0.008 0.000 0.923 250 D CB 0.646 41.439 40.800 -0.011 0.000 1.146 250 D HN 0.207 nan 8.370 nan 0.000 0.471 251 I N 1.142 121.703 120.570 -0.015 0.000 2.378 251 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 251 I C 0.541 176.639 176.117 -0.032 0.000 0.992 251 I CA -0.365 60.924 61.300 -0.019 0.000 1.154 251 I CB 1.040 39.031 38.000 -0.015 0.000 1.315 251 I HN 0.065 nan 8.210 nan 0.000 0.448 252 R N 2.858 123.337 120.500 -0.035 0.000 2.778 252 R HA 0.719 5.058 4.340 -0.001 0.000 0.277 252 R C 0.259 176.519 176.300 -0.067 0.000 0.977 252 R CA -0.622 55.447 56.100 -0.052 0.000 0.950 252 R CB 2.688 32.963 30.300 -0.042 0.000 1.165 252 R HN 0.830 nan 8.270 nan 0.000 0.474 253 G N 0.288 109.027 108.800 -0.102 0.000 3.194 253 G HA2 0.062 4.021 3.960 -0.001 0.000 0.160 253 G HA3 0.062 4.021 3.960 -0.001 0.000 0.160 253 G C -0.724 174.035 174.900 -0.236 0.000 1.267 253 G CA -0.436 44.583 45.100 -0.135 0.000 0.962 253 G HN 0.701 nan 8.290 nan 0.000 0.612 254 D N 0.920 121.066 120.400 -0.425 0.000 2.493 254 D HA 0.090 4.729 4.640 -0.001 0.000 0.240 254 D C -0.346 175.759 176.300 -0.326 0.000 1.142 254 D CA 0.432 54.032 54.000 -0.668 0.000 0.872 254 D CB 1.039 41.162 40.800 -1.128 0.000 1.173 254 D HN 0.187 nan 8.370 nan 0.000 0.467 255 K N 1.940 122.183 120.400 -0.261 0.000 2.118 255 K HA 0.561 4.880 4.320 -0.001 0.000 0.267 255 K C 0.259 176.937 176.600 0.130 0.000 0.991 255 K CA -0.783 55.477 56.287 -0.045 0.000 0.916 255 K CB 1.539 34.022 32.500 -0.028 0.000 1.041 255 K HN 0.575 nan 8.250 nan 0.000 0.455 256 I N -2.393 118.282 120.570 0.176 0.000 2.934 256 I HA 0.599 4.768 4.170 -0.001 0.000 0.306 256 I C -0.783 175.266 176.117 -0.114 0.000 1.110 256 I CA -0.623 60.717 61.300 0.067 0.000 1.019 256 I CB 2.565 40.455 38.000 -0.182 0.000 1.227 256 I HN 0.418 nan 8.210 nan 0.000 0.434 257 T N 2.921 117.259 114.554 -0.360 0.000 2.952 257 T HA 0.487 4.836 4.350 -0.001 0.000 0.305 257 T C -1.797 172.680 174.700 -0.372 0.000 1.064 257 T CA -0.283 61.577 62.100 -0.399 0.000 1.008 257 T CB 0.733 69.250 68.868 -0.586 0.000 1.078 257 T HN 0.584 nan 8.240 nan 0.000 0.459 258 W N 4.739 126.001 121.300 -0.063 0.000 2.238 258 W HA 0.603 5.263 4.660 -0.001 0.000 0.321 258 W C -0.038 176.445 176.519 -0.059 0.000 1.293 258 W CA -0.823 56.501 57.345 -0.036 0.000 1.204 258 W CB 0.566 30.022 29.460 -0.007 0.000 1.167 258 W HN 0.286 nan 8.180 nan 0.000 0.553 259 I N 3.255 123.941 120.570 0.193 0.000 2.478 259 I HA 0.025 4.194 4.170 -0.001 0.000 0.287 259 I C 0.995 177.166 176.117 0.090 0.000 1.042 259 I CA -1.404 59.947 61.300 0.085 0.000 1.067 259 I CB 1.743 39.749 38.000 0.010 0.000 1.233 259 I HN 0.605 nan 8.210 nan 0.000 0.431 260 E N 4.357 124.595 120.200 0.063 0.000 2.107 260 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 260 E C 1.338 177.953 176.600 0.024 0.000 0.982 260 E CA 1.431 57.856 56.400 0.041 0.000 0.809 260 E CB 0.518 30.233 29.700 0.026 0.000 0.756 260 E HN 0.965 nan 8.360 nan 0.000 0.459 261 G N 0.748 109.558 108.800 0.016 0.000 2.255 261 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.196 261 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.196 261 G C 0.983 175.884 174.900 0.001 0.000 0.998 261 G CA 0.251 45.353 45.100 0.004 0.000 0.656 261 G HN 0.243 nan 8.290 nan 0.000 0.490 262 K N 0.613 121.016 120.400 0.005 0.000 2.437 262 K HA 0.343 4.662 4.320 -0.001 0.000 0.205 262 K C 0.167 176.769 176.600 0.003 0.000 1.026 262 K CA -0.105 56.183 56.287 0.003 0.000 1.153 262 K CB 0.532 33.035 32.500 0.004 0.000 0.863 262 K HN 0.399 nan 8.250 nan 0.000 0.502 263 E N 1.836 122.037 120.200 0.003 0.000 2.349 263 E HA 0.120 4.469 4.350 -0.001 0.000 0.265 263 E C -2.492 174.109 176.600 0.001 0.000 1.064 263 E CA -2.285 54.117 56.400 0.003 0.000 0.886 263 E CB 0.326 30.027 29.700 0.002 0.000 1.036 263 E HN -0.071 nan 8.360 nan 0.000 0.413 264 P HA 0.085 nan 4.420 nan 0.000 0.271 264 P C 0.523 177.825 177.300 0.003 0.000 1.216 264 P CA 0.361 63.463 63.100 0.003 0.000 0.771 264 P CB 0.769 32.472 31.700 0.005 0.000 0.864 265 G N 1.848 110.651 108.800 0.004 0.000 2.179 265 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 265 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 265 G C 0.484 175.386 174.900 0.003 0.000 0.977 265 G CA 0.158 45.261 45.100 0.006 0.000 0.641 265 G HN 0.594 nan 8.290 nan 0.000 0.533 266 C N 0.462 119.761 119.300 -0.001 0.000 2.863 266 C HA 0.471 4.930 4.460 -0.001 0.000 0.284 266 C C 1.821 176.806 174.990 -0.007 0.000 1.426 266 C CA 0.151 59.166 59.018 -0.005 0.000 1.782 266 C CB -0.376 27.359 27.740 -0.008 0.000 2.554 266 C HN 0.625 nan 8.230 nan 0.000 0.566 267 E N 0.973 121.169 120.200 -0.006 0.000 2.158 267 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 267 E C 1.823 178.412 176.600 -0.018 0.000 0.982 267 E CA 1.282 57.676 56.400 -0.010 0.000 0.823 267 E CB 0.100 29.796 29.700 -0.007 0.000 0.766 267 E HN 0.574 nan 8.360 nan 0.000 0.468 268 T N 0.428 114.971 114.554 -0.018 0.000 3.023 268 T HA 0.025 4.374 4.350 -0.001 0.000 0.266 268 T C 1.835 176.507 174.700 -0.047 0.000 1.093 268 T CA 0.470 62.551 62.100 -0.031 0.000 1.129 268 T CB 0.012 68.868 68.868 -0.020 0.000 0.899 268 T HN 0.076 nan 8.240 nan 0.000 0.491 269 I N 1.644 122.194 120.570 -0.032 0.000 2.193 269 I HA 0.004 4.173 4.170 -0.001 0.000 0.240 269 I C 3.007 179.098 176.117 -0.044 0.000 1.084 269 I CA 1.154 62.431 61.300 -0.039 0.000 1.365 269 I CB -0.879 37.109 38.000 -0.019 0.000 1.064 269 I HN 0.292 nan 8.210 nan 0.000 0.410 270 G N 1.206 109.989 108.800 -0.028 0.000 2.545 270 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.222 270 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.222 270 G C 1.763 176.645 174.900 -0.031 0.000 1.126 270 G CA 1.129 46.216 45.100 -0.022 0.000 0.754 270 G HN 0.401 nan 8.290 nan 0.000 0.583 271 L N -0.404 120.792 121.223 -0.044 0.000 2.179 271 L HA 0.164 4.503 4.340 -0.001 0.000 0.208 271 L C 2.563 179.385 176.870 -0.081 0.000 1.096 271 L CA 0.746 55.553 54.840 -0.055 0.000 0.779 271 L CB -0.158 41.864 42.059 -0.062 0.000 0.922 271 L HN 0.238 nan 8.230 nan 0.000 0.443 272 L N 0.264 121.419 121.223 -0.112 0.000 2.012 272 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 272 L C 2.335 179.166 176.870 -0.066 0.000 1.073 272 L CA 2.079 56.825 54.840 -0.158 0.000 0.748 272 L CB -0.481 41.432 42.059 -0.243 0.000 0.891 272 L HN 0.282 nan 8.230 nan 0.000 0.431 273 M N -1.193 118.377 119.600 -0.049 0.000 2.077 273 M HA -0.180 4.299 4.480 -0.001 0.000 0.261 273 M C 2.209 178.526 176.300 0.029 0.000 1.070 273 M CA 1.935 57.226 55.300 -0.015 0.000 1.125 273 M CB -0.530 32.058 32.600 -0.020 0.000 1.339 273 M HN 0.269 nan 8.290 nan 0.000 0.409 274 S N 0.542 116.250 115.700 0.014 0.000 2.402 274 S HA -0.114 4.355 4.470 -0.001 0.000 0.233 274 S C 1.951 176.576 174.600 0.042 0.000 1.030 274 S CA 1.686 59.900 58.200 0.024 0.000 1.003 274 S CB -0.370 62.833 63.200 0.004 0.000 0.813 274 S HN 0.438 nan 8.310 nan 0.000 0.477 275 S N 1.117 116.847 115.700 0.049 0.000 2.446 275 S HA 0.204 4.673 4.470 -0.001 0.000 0.225 275 S C 1.751 176.491 174.600 0.233 0.000 1.016 275 S CA 0.448 58.711 58.200 0.105 0.000 0.943 275 S CB -0.211 63.001 63.200 0.021 0.000 0.786 275 S HN 0.403 nan 8.310 nan 0.000 0.508 276 M N 1.565 121.279 119.600 0.190 0.000 2.156 276 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 276 M C 1.492 177.879 176.300 0.145 0.000 1.067 276 M CA 1.180 56.585 55.300 0.174 0.000 1.131 276 M CB -0.439 32.240 32.600 0.132 0.000 1.368 276 M HN 0.086 nan 8.290 nan 0.000 0.416 277 D N 0.771 121.260 120.400 0.148 0.000 2.123 277 D HA -0.170 4.469 4.640 -0.001 0.000 0.196 277 D C 1.571 177.860 176.300 -0.018 0.000 0.992 277 D CA 1.289 55.346 54.000 0.094 0.000 0.833 277 D CB -0.499 40.362 40.800 0.101 0.000 0.954 277 D HN 0.300 nan 8.370 nan 0.000 0.455 278 D N 0.364 120.767 120.400 0.004 0.000 2.104 278 D HA -0.120 4.519 4.640 -0.001 0.000 0.194 278 D C 2.405 178.680 176.300 -0.042 0.000 0.994 278 D CA 0.349 54.317 54.000 -0.054 0.000 0.830 278 D CB -0.480 40.358 40.800 0.063 0.000 0.959 278 D HN 0.211 nan 8.370 nan 0.000 0.452 279 L N 0.540 121.806 121.223 0.071 0.000 1.990 279 L HA -0.204 4.135 4.340 -0.001 0.000 0.213 279 L C 2.449 179.263 176.870 -0.093 0.000 1.072 279 L CA 0.798 55.672 54.840 0.057 0.000 0.755 279 L CB -0.235 41.880 42.059 0.094 0.000 0.889 279 L HN 0.064 nan 8.230 nan 0.000 0.432 280 I N -0.327 120.122 120.570 -0.201 0.000 2.226 280 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 280 I C 2.679 178.664 176.117 -0.220 0.000 1.100 280 I CA 1.437 62.537 61.300 -0.332 0.000 1.374 280 I CB -1.196 36.407 38.000 -0.661 0.000 1.057 280 I HN 0.385 nan 8.210 nan 0.000 0.413 281 R N 0.141 120.514 120.500 -0.210 0.000 2.096 281 R HA -0.186 4.154 4.340 -0.001 0.000 0.235 281 R C 2.091 178.282 176.300 -0.183 0.000 1.127 281 R CA 1.311 57.287 56.100 -0.207 0.000 0.968 281 R CB -0.226 29.910 30.300 -0.272 0.000 0.861 281 R HN 0.406 nan 8.270 nan 0.000 0.440 282 H N -0.569 118.474 119.070 -0.046 0.000 2.559 282 H HA -0.021 4.534 4.556 -0.001 0.000 0.273 282 H C 1.994 177.290 175.328 -0.054 0.000 1.000 282 H CA 0.715 56.741 56.048 -0.036 0.000 1.195 282 H CB -0.159 29.589 29.762 -0.023 0.000 1.368 282 H HN 0.318 nan 8.280 nan 0.000 0.592 283 C N 0.137 119.436 119.300 -0.002 0.000 2.587 283 C HA -0.034 4.426 4.460 -0.001 0.000 0.282 283 C C 0.924 175.910 174.990 -0.006 0.000 1.277 283 C CA 0.233 59.229 59.018 -0.037 0.000 1.702 283 C CB -0.672 27.000 27.740 -0.113 0.000 2.113 283 C HN 0.650 nan 8.230 nan 0.000 0.490 284 N N -0.389 118.302 118.700 -0.015 0.000 2.623 284 N HA -0.074 4.665 4.740 -0.001 0.000 0.271 284 N C 0.381 175.904 175.510 0.020 0.000 1.206 284 N CA 1.087 54.140 53.050 0.006 0.000 0.666 284 N CB -1.250 37.251 38.487 0.022 0.000 0.887 284 N HN 0.953 nan 8.380 nan 0.000 0.554 285 G N 1.450 110.270 108.800 0.034 0.000 2.416 285 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.301 285 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.301 285 G C 0.916 175.844 174.900 0.046 0.000 0.985 285 G CA 0.910 46.042 45.100 0.053 0.000 0.934 285 G HN 0.583 nan 8.290 nan 0.000 0.513 286 K N -0.896 119.529 120.400 0.042 0.000 2.358 286 K HA 0.248 4.567 4.320 -0.001 0.000 0.200 286 K C 1.099 177.745 176.600 0.077 0.000 1.030 286 K CA -0.129 56.181 56.287 0.040 0.000 1.097 286 K CB 0.388 32.898 32.500 0.015 0.000 0.862 286 K HN 0.450 nan 8.250 nan 0.000 0.534 287 L N 1.582 122.882 121.223 0.128 0.000 2.302 287 L HA 0.161 4.501 4.340 -0.001 0.000 0.285 287 L C 1.014 178.126 176.870 0.404 0.000 1.090 287 L CA -0.068 54.940 54.840 0.280 0.000 0.866 287 L CB 0.159 42.372 42.059 0.257 0.000 1.244 287 L HN 0.317 nan 8.230 nan 0.000 0.435 288 G N 3.046 112.028 108.800 0.302 0.000 2.547 288 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.271 288 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.271 288 G C 0.489 175.340 174.900 -0.082 0.000 1.209 288 G CA 0.201 45.323 45.100 0.037 0.000 0.959 288 G HN 0.688 nan 8.290 nan 0.000 0.563 289 S N -0.576 114.931 115.700 -0.322 0.000 2.582 289 S HA 0.457 4.926 4.470 -0.001 0.000 0.234 289 S C 0.305 174.790 174.600 -0.192 0.000 0.961 289 S CA -0.102 57.955 58.200 -0.238 0.000 0.953 289 S CB 0.084 63.125 63.200 -0.266 0.000 0.800 289 S HN 0.560 nan 8.310 nan 0.000 0.471 290 Y N 2.381 122.685 120.300 0.007 0.000 2.309 290 Y HA 0.383 4.932 4.550 -0.001 0.000 0.327 290 Y C 0.603 176.529 175.900 0.044 0.000 1.172 290 Y CA -0.522 57.597 58.100 0.033 0.000 1.280 290 Y CB 0.787 39.291 38.460 0.073 0.000 1.234 290 Y HN 0.059 nan 8.280 nan 0.000 0.512 291 K N 4.984 125.526 120.400 0.237 0.000 2.389 291 K HA 0.432 4.751 4.320 -0.001 0.000 0.261 291 K C -1.412 175.292 176.600 0.172 0.000 1.014 291 K CA -0.286 56.093 56.287 0.154 0.000 0.920 291 K CB 0.262 32.824 32.500 0.103 0.000 1.149 291 K HN 0.685 nan 8.250 nan 0.000 0.444 292 I N 5.304 125.963 120.570 0.148 0.000 2.291 292 I HA 0.065 4.234 4.170 -0.001 0.000 0.292 292 I C 0.624 176.828 176.117 0.145 0.000 1.064 292 I CA -0.540 60.852 61.300 0.153 0.000 1.269 292 I CB 0.634 38.691 38.000 0.095 0.000 1.418 292 I HN 0.704 nan 8.210 nan 0.000 0.485 293 N N 4.663 123.470 118.700 0.178 0.000 2.220 293 N HA 0.212 4.951 4.740 -0.001 0.000 0.195 293 N C 0.142 175.763 175.510 0.185 0.000 1.123 293 N CA -0.136 53.003 53.050 0.148 0.000 0.874 293 N CB 1.152 39.709 38.487 0.117 0.000 0.995 293 N HN 0.561 nan 8.380 nan 0.000 0.498 294 G N -0.525 108.442 108.800 0.279 0.000 2.548 294 G HA2 0.672 4.632 3.960 -0.001 0.000 0.301 294 G HA3 0.672 4.632 3.960 -0.001 0.000 0.301 294 G C -1.696 173.360 174.900 0.260 0.000 1.349 294 G CA -0.846 44.445 45.100 0.319 0.000 0.792 294 G HN 0.521 nan 8.290 nan 0.000 0.481 295 R N -2.094 118.450 120.500 0.074 0.000 2.741 295 R HA 0.740 5.079 4.340 -0.001 0.000 0.274 295 R C -0.201 175.898 176.300 -0.334 0.000 1.029 295 R CA -0.446 55.339 56.100 -0.525 0.000 0.880 295 R CB 0.469 30.379 30.300 -0.651 0.000 1.264 295 R HN 0.844 nan 8.270 nan 0.000 0.465 296 T N -1.075 113.219 114.554 -0.432 0.000 2.816 296 T HA 0.350 4.699 4.350 -0.001 0.000 0.282 296 T C 0.269 174.953 174.700 -0.028 0.000 0.993 296 T CA -0.823 61.221 62.100 -0.093 0.000 0.994 296 T CB 0.760 69.690 68.868 0.103 0.000 1.025 296 T HN 0.527 nan 8.240 nan 0.000 0.529 297 K N 0.057 120.473 120.400 0.027 0.000 2.244 297 K HA 0.471 4.791 4.320 -0.001 0.000 0.242 297 K C 0.232 176.995 176.600 0.271 0.000 1.082 297 K CA -0.256 56.107 56.287 0.127 0.000 0.841 297 K CB -0.032 32.563 32.500 0.157 0.000 1.129 297 K HN 0.817 nan 8.250 nan 0.000 0.516 298 A N 1.145 124.110 122.820 0.242 0.000 2.276 298 A HA 0.317 4.637 4.320 -0.001 0.000 0.316 298 A C -0.607 177.020 177.584 0.073 0.000 1.229 298 A CA -0.484 51.617 52.037 0.107 0.000 0.851 298 A CB 0.259 19.256 19.000 -0.005 0.000 1.165 298 A HN 0.672 nan 8.150 nan 0.000 0.513 299 M N 4.786 124.304 119.600 -0.136 0.000 2.151 299 M HA 0.307 4.786 4.480 -0.001 0.000 0.349 299 M C -1.111 175.037 176.300 -0.253 0.000 1.284 299 M CA -0.290 54.737 55.300 -0.454 0.000 1.173 299 M CB -0.018 32.247 32.600 -0.560 0.000 1.469 299 M HN 0.437 nan 8.290 nan 0.000 0.439 300 V N 4.692 124.496 119.914 -0.183 0.000 2.583 300 V HA 0.572 4.691 4.120 -0.001 0.000 0.287 300 V C 0.327 176.491 176.094 0.117 0.000 1.051 300 V CA -0.456 61.837 62.300 -0.011 0.000 1.010 300 V CB 0.814 32.639 31.823 0.003 0.000 0.988 300 V HN 0.885 nan 8.190 nan 0.000 0.478 301 A N 4.003 126.937 122.820 0.190 0.000 2.371 301 A HA 0.669 4.989 4.320 -0.001 0.000 0.311 301 A C -0.695 176.949 177.584 0.099 0.000 1.068 301 A CA -0.460 51.655 52.037 0.131 0.000 0.744 301 A CB 1.642 20.664 19.000 0.036 0.000 1.239 301 A HN 0.979 nan 8.150 nan 0.000 0.435 302 C N 3.199 122.372 119.300 -0.213 0.000 2.316 302 C HA 0.708 5.167 4.460 -0.001 0.000 0.324 302 C C -1.167 173.509 174.990 -0.524 0.000 1.226 302 C CA -0.766 57.884 59.018 -0.614 0.000 1.450 302 C CB -1.214 25.807 27.740 -1.199 0.000 2.123 302 C HN 0.706 nan 8.230 nan 0.000 0.454 303 Y N 7.178 127.244 120.300 -0.390 0.000 2.365 303 Y HA 0.294 4.843 4.550 -0.001 0.000 0.340 303 Y C -1.099 174.633 175.900 -0.280 0.000 1.016 303 Y CA -1.660 56.289 58.100 -0.251 0.000 1.196 303 Y CB 1.128 39.492 38.460 -0.160 0.000 1.167 303 Y HN 0.593 nan 8.280 nan 0.000 0.509 304 P HA 0.027 nan 4.420 nan 0.000 0.236 304 P C 0.654 177.937 177.300 -0.027 0.000 1.177 304 P CA 1.302 64.337 63.100 -0.107 0.000 0.773 304 P CB 0.538 32.192 31.700 -0.076 0.000 0.878 305 G N 1.788 110.594 108.800 0.011 0.000 2.203 305 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.231 305 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.231 305 G C 0.184 175.102 174.900 0.030 0.000 1.058 305 G CA 0.154 45.274 45.100 0.034 0.000 0.781 305 G HN 0.523 nan 8.290 nan 0.000 0.496 306 N N -0.283 118.415 118.700 -0.004 0.000 2.282 306 N HA 0.441 5.180 4.740 -0.001 0.000 0.240 306 N C 1.442 176.938 175.510 -0.023 0.000 1.182 306 N CA 0.229 53.287 53.050 0.014 0.000 0.874 306 N CB 0.266 38.758 38.487 0.009 0.000 1.126 306 N HN 1.557 nan 8.380 nan 0.000 0.516 307 G N 0.044 108.740 108.800 -0.174 0.000 2.176 307 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.253 307 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.253 307 G C 0.157 174.923 174.900 -0.224 0.000 0.979 307 G CA 0.548 45.432 45.100 -0.360 0.000 0.641 307 G HN 0.788 nan 8.290 nan 0.000 0.530 308 T N -0.967 113.518 114.554 -0.114 0.000 2.910 308 T HA 0.699 5.048 4.350 -0.001 0.000 0.293 308 T C 1.006 175.711 174.700 0.009 0.000 1.015 308 T CA 0.586 62.666 62.100 -0.034 0.000 1.094 308 T CB 2.336 71.207 68.868 0.006 0.000 0.968 308 T HN 1.322 nan 8.240 nan 0.000 0.521 309 G N 0.196 109.026 108.800 0.050 0.000 3.302 309 G HA2 0.528 4.487 3.960 -0.001 0.000 0.170 309 G HA3 0.528 4.487 3.960 -0.001 0.000 0.170 309 G C -1.756 173.321 174.900 0.295 0.000 1.119 309 G CA -0.964 44.200 45.100 0.107 0.000 0.826 309 G HN 0.779 nan 8.290 nan 0.000 0.646 310 Y N 0.942 121.330 120.300 0.146 0.000 2.315 310 Y HA 0.414 4.963 4.550 -0.001 0.000 0.324 310 Y C 0.371 176.337 175.900 0.110 0.000 1.062 310 Y CA -1.220 56.967 58.100 0.145 0.000 1.159 310 Y CB 1.466 40.058 38.460 0.220 0.000 1.145 310 Y HN 0.494 nan 8.280 nan 0.000 0.442 311 V N 3.300 123.297 119.914 0.138 0.000 2.975 311 V HA -0.037 4.082 4.120 -0.001 0.000 0.300 311 V C 0.733 177.029 176.094 0.337 0.000 1.186 311 V CA -0.363 62.033 62.300 0.161 0.000 1.311 311 V CB 0.154 32.002 31.823 0.043 0.000 0.917 311 V HN 0.921 nan 8.190 nan 0.000 0.512 312 R N 4.158 124.784 120.500 0.210 0.000 2.566 312 R HA 0.055 4.394 4.340 -0.001 0.000 0.273 312 R C 0.072 176.485 176.300 0.188 0.000 0.981 312 R CA 0.786 56.978 56.100 0.153 0.000 1.091 312 R CB -0.023 30.277 30.300 0.000 0.000 0.924 312 R HN 1.218 nan 8.270 nan 0.000 0.411 313 H N -0.107 118.913 119.070 -0.083 0.000 2.950 313 H HA 0.327 4.882 4.556 -0.002 0.000 0.307 313 H C -1.890 173.330 175.328 -0.179 0.000 1.403 313 H CA -0.841 55.154 56.048 -0.088 0.000 1.145 313 H CB 1.029 30.799 29.762 0.013 0.000 1.844 313 H HN 0.287 nan 8.280 nan 0.000 0.515 314 V N 1.865 121.781 119.914 0.004 0.000 2.487 314 V HA 0.088 4.207 4.120 -0.001 0.000 0.298 314 V C 0.259 176.480 176.094 0.212 0.000 1.028 314 V CA -0.408 61.933 62.300 0.068 0.000 0.860 314 V CB 1.609 33.492 31.823 0.100 0.000 0.991 314 V HN 0.793 nan 8.190 nan 0.000 0.427 315 D N 2.642 123.256 120.400 0.357 0.000 2.117 315 D HA -0.081 4.558 4.640 -0.001 0.000 0.197 315 D C 0.883 177.244 176.300 0.101 0.000 0.987 315 D CA 1.656 55.867 54.000 0.351 0.000 0.829 315 D CB 0.116 41.261 40.800 0.575 0.000 0.961 315 D HN 0.521 nan 8.370 nan 0.000 0.460 316 N N -0.657 118.110 118.700 0.113 0.000 2.664 316 N HA 0.154 4.893 4.740 -0.001 0.000 0.257 316 N C -2.355 173.192 175.510 0.063 0.000 1.108 316 N CA -1.676 51.395 53.050 0.035 0.000 0.822 316 N CB 1.847 40.357 38.487 0.039 0.000 1.199 316 N HN -0.197 nan 8.380 nan 0.000 0.529 317 P HA 0.165 nan 4.420 nan 0.000 0.221 317 P C 0.244 177.560 177.300 0.027 0.000 1.152 317 P CA 0.618 63.745 63.100 0.044 0.000 0.851 317 P CB 0.586 32.310 31.700 0.041 0.000 0.833 318 N N -0.044 118.649 118.700 -0.011 0.000 2.383 318 N HA 0.140 4.879 4.740 -0.001 0.000 0.192 318 N C 0.829 176.345 175.510 0.010 0.000 1.141 318 N CA 0.888 53.932 53.050 -0.011 0.000 0.851 318 N CB -0.373 38.056 38.487 -0.096 0.000 0.976 318 N HN 0.159 nan 8.380 nan 0.000 0.465 319 G N 2.520 111.331 108.800 0.018 0.000 2.368 319 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.290 319 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.290 319 G C 0.071 174.988 174.900 0.029 0.000 1.098 319 G CA 0.292 45.423 45.100 0.052 0.000 1.073 319 G HN 0.465 nan 8.290 nan 0.000 0.511 320 D N -1.057 119.323 120.400 -0.034 0.000 2.340 320 D HA 0.411 5.050 4.640 -0.001 0.000 0.217 320 D C 1.796 178.106 176.300 0.016 0.000 1.081 320 D CA 0.729 54.684 54.000 -0.076 0.000 0.842 320 D CB -0.016 40.677 40.800 -0.179 0.000 0.934 320 D HN 1.568 nan 8.370 nan 0.000 0.511 321 G N 0.189 109.039 108.800 0.084 0.000 2.339 321 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.209 321 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.209 321 G C 0.272 175.360 174.900 0.315 0.000 1.015 321 G CA -0.468 44.730 45.100 0.163 0.000 0.635 321 G HN 0.355 nan 8.290 nan 0.000 0.499 322 R N 0.946 121.595 120.500 0.249 0.000 2.316 322 R HA 0.459 4.798 4.340 -0.001 0.000 0.314 322 R C 1.469 177.849 176.300 0.133 0.000 1.069 322 R CA 0.311 56.523 56.100 0.186 0.000 0.959 322 R CB 0.533 30.844 30.300 0.018 0.000 0.987 322 R HN 0.702 nan 8.270 nan 0.000 0.446 323 C N 0.181 119.535 119.300 0.089 0.000 3.123 323 C HA 0.367 4.826 4.460 -0.001 0.000 0.399 323 C C 0.401 175.447 174.990 0.094 0.000 1.320 323 C CA -0.409 58.581 59.018 -0.046 0.000 1.949 323 C CB 0.103 27.523 27.740 -0.534 0.000 2.692 323 C HN 0.389 nan 8.230 nan 0.000 0.623 324 V N 2.239 122.237 119.914 0.140 0.000 2.588 324 V HA 0.500 4.620 4.120 -0.001 0.000 0.304 324 V C -0.443 175.703 176.094 0.086 0.000 1.042 324 V CA 0.158 62.542 62.300 0.140 0.000 0.877 324 V CB 1.732 33.630 31.823 0.124 0.000 0.996 324 V HN 0.401 nan 8.190 nan 0.000 0.425 325 T N 3.478 117.907 114.554 -0.209 0.000 2.758 325 T HA 0.352 4.701 4.350 -0.001 0.000 0.285 325 T C -0.517 173.731 174.700 -0.753 0.000 0.981 325 T CA -0.180 61.544 62.100 -0.626 0.000 0.965 325 T CB 0.905 69.082 68.868 -1.152 0.000 0.927 325 T HN 0.841 nan 8.240 nan 0.000 0.448 326 C N 6.783 125.672 119.300 -0.685 0.000 2.340 326 C HA 0.752 5.211 4.460 -0.001 0.000 0.323 326 C C -0.653 173.892 174.990 -0.742 0.000 1.260 326 C CA -0.843 57.737 59.018 -0.730 0.000 1.464 326 C CB -1.483 25.983 27.740 -0.456 0.000 2.156 326 C HN 0.871 nan 8.230 nan 0.000 0.476 327 I N 5.776 125.906 120.570 -0.733 0.000 2.465 327 I HA 0.346 4.515 4.170 -0.001 0.000 0.291 327 I C -1.160 174.582 176.117 -0.625 0.000 1.014 327 I CA -0.660 60.236 61.300 -0.674 0.000 1.093 327 I CB 1.764 39.336 38.000 -0.712 0.000 1.267 327 I HN 0.610 nan 8.210 nan 0.000 0.431 328 Y N 6.657 126.563 120.300 -0.657 0.000 2.328 328 Y HA 0.495 5.044 4.550 -0.002 0.000 0.336 328 Y C -1.341 174.289 175.900 -0.450 0.000 0.960 328 Y CA -0.753 57.057 58.100 -0.482 0.000 1.134 328 Y CB 0.851 39.148 38.460 -0.272 0.000 1.166 328 Y HN 0.312 nan 8.280 nan 0.000 0.464 329 Y N 6.251 126.174 120.300 -0.628 0.000 2.342 329 Y HA 0.383 4.933 4.550 -0.001 0.000 0.334 329 Y C 0.282 175.789 175.900 -0.655 0.000 1.067 329 Y CA -1.024 56.775 58.100 -0.502 0.000 1.128 329 Y CB 1.290 39.527 38.460 -0.372 0.000 1.200 329 Y HN 0.637 nan 8.280 nan 0.000 0.464 330 L N -0.293 120.838 121.223 -0.153 0.000 3.202 330 L HA 0.521 4.860 4.340 -0.001 0.000 0.278 330 L C -0.614 176.427 176.870 0.285 0.000 1.268 330 L CA -0.412 54.403 54.840 -0.041 0.000 1.034 330 L CB 0.004 42.067 42.059 0.008 0.000 1.407 330 L HN 0.410 nan 8.230 nan 0.000 0.581 331 N N 2.409 121.242 118.700 0.222 0.000 2.521 331 N HA 0.140 4.879 4.740 -0.001 0.000 0.236 331 N C -0.392 175.323 175.510 0.341 0.000 1.067 331 N CA -0.181 53.037 53.050 0.280 0.000 0.939 331 N CB 1.472 40.022 38.487 0.104 0.000 1.201 331 N HN 0.216 nan 8.380 nan 0.000 0.511 332 K N 1.905 122.446 120.400 0.235 0.000 2.453 332 K HA -0.069 4.251 4.320 -0.001 0.000 0.280 332 K C -0.227 176.416 176.600 0.070 0.000 1.045 332 K CA 0.209 56.486 56.287 -0.016 0.000 1.059 332 K CB 0.119 32.494 32.500 -0.209 0.000 0.901 332 K HN 0.407 nan 8.250 nan 0.000 0.475 333 D N 2.695 123.128 120.400 0.055 0.000 2.689 333 D HA -0.261 4.378 4.640 -0.001 0.000 0.237 333 D C -0.833 175.525 176.300 0.096 0.000 1.148 333 D CA 0.626 54.659 54.000 0.056 0.000 0.656 333 D CB -0.708 40.087 40.800 -0.009 0.000 1.050 333 D HN 0.562 nan 8.370 nan 0.000 0.426 334 W N 1.554 122.852 121.300 -0.003 0.000 2.303 334 W HA 0.221 4.879 4.660 -0.002 0.000 0.318 334 W C -0.025 176.480 176.519 -0.023 0.000 1.362 334 W CA 0.273 57.610 57.345 -0.014 0.000 1.234 334 W CB 0.666 30.110 29.460 -0.027 0.000 1.248 334 W HN -0.019 nan 8.180 nan 0.000 0.546 335 D N 4.437 124.572 120.400 -0.442 0.000 2.440 335 D HA 0.341 4.981 4.640 -0.001 0.000 0.239 335 D C 0.635 176.665 176.300 -0.450 0.000 1.084 335 D CA -0.073 53.748 54.000 -0.299 0.000 0.843 335 D CB 1.933 42.599 40.800 -0.225 0.000 1.097 335 D HN 0.484 nan 8.370 nan 0.000 0.531 336 A N 4.027 126.793 122.820 -0.091 0.000 2.119 336 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 336 A C 1.819 179.401 177.584 -0.004 0.000 1.152 336 A CA 0.806 52.886 52.037 0.071 0.000 0.708 336 A CB 0.041 19.180 19.000 0.232 0.000 0.805 336 A HN 0.504 nan 8.150 nan 0.000 0.460 337 K N -0.603 119.768 120.400 -0.050 0.000 2.211 337 K HA 0.002 4.321 4.320 -0.001 0.000 0.203 337 K C 1.522 178.070 176.600 -0.088 0.000 1.050 337 K CA 1.272 57.529 56.287 -0.049 0.000 0.945 337 K CB -0.050 32.422 32.500 -0.047 0.000 0.732 337 K HN 0.334 nan 8.250 nan 0.000 0.451 338 V N -0.024 119.799 119.914 -0.152 0.000 2.690 338 V HA -0.053 4.066 4.120 -0.001 0.000 0.240 338 V C 1.523 177.506 176.094 -0.185 0.000 1.078 338 V CA 1.292 63.484 62.300 -0.180 0.000 1.102 338 V CB 0.729 32.430 31.823 -0.204 0.000 0.800 338 V HN 0.115 nan 8.190 nan 0.000 0.479 339 S N -0.725 114.789 115.700 -0.310 0.000 2.535 339 S HA 0.427 4.897 4.470 -0.001 0.000 0.214 339 S C 1.159 175.814 174.600 0.092 0.000 0.980 339 S CA 0.565 58.586 58.200 -0.298 0.000 0.907 339 S CB 0.645 63.198 63.200 -1.078 0.000 0.790 339 S HN 0.860 nan 8.310 nan 0.000 0.510 340 G N 1.695 110.590 108.800 0.158 0.000 2.527 340 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.268 340 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.268 340 G C 0.781 175.906 174.900 0.375 0.000 1.175 340 G CA -0.050 45.209 45.100 0.265 0.000 0.962 340 G HN 1.442 nan 8.290 nan 0.000 0.560 341 G N -1.017 107.888 108.800 0.175 0.000 2.175 341 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.265 341 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.265 341 G C 0.669 175.496 174.900 -0.122 0.000 0.979 341 G CA 0.817 45.926 45.100 0.016 0.000 0.663 341 G HN 1.524 nan 8.290 nan 0.000 0.533 342 I N 0.343 120.895 120.570 -0.030 0.000 2.775 342 I HA 0.089 4.258 4.170 -0.001 0.000 0.290 342 I C 0.895 176.912 176.117 -0.168 0.000 1.203 342 I CA -0.135 61.097 61.300 -0.113 0.000 1.433 342 I CB 0.733 38.700 38.000 -0.056 0.000 1.354 342 I HN 0.167 nan 8.210 nan 0.000 0.579 343 L N 8.035 129.134 121.223 -0.207 0.000 2.260 343 L HA 0.334 4.673 4.340 -0.001 0.000 0.289 343 L C 0.065 176.826 176.870 -0.180 0.000 1.057 343 L CA 0.036 54.783 54.840 -0.155 0.000 0.811 343 L CB 0.622 42.613 42.059 -0.114 0.000 1.184 343 L HN 0.503 nan 8.230 nan 0.000 0.429 344 R N 6.145 126.521 120.500 -0.206 0.000 2.295 344 R HA 0.599 4.938 4.340 -0.001 0.000 0.324 344 R C -1.229 174.803 176.300 -0.447 0.000 0.968 344 R CA -0.506 55.369 56.100 -0.374 0.000 0.837 344 R CB 0.672 30.651 30.300 -0.536 0.000 1.133 344 R HN 0.754 nan 8.270 nan 0.000 0.450 345 I N 4.718 125.024 120.570 -0.439 0.000 2.460 345 I HA 0.279 4.449 4.170 -0.001 0.000 0.298 345 I C -0.555 175.320 176.117 -0.404 0.000 0.989 345 I CA -0.841 60.258 61.300 -0.335 0.000 1.173 345 I CB 1.603 39.420 38.000 -0.306 0.000 1.338 345 I HN 0.626 nan 8.210 nan 0.000 0.456 346 F N 5.427 125.398 119.950 0.036 0.000 2.550 346 F HA 0.283 4.810 4.527 -0.001 0.000 0.312 346 F C -1.980 173.870 175.800 0.083 0.000 1.256 346 F CA -2.262 55.802 58.000 0.107 0.000 1.182 346 F CB -0.054 39.002 39.000 0.094 0.000 1.383 346 F HN 0.182 nan 8.300 nan 0.000 0.541 347 P HA -0.087 nan 4.420 nan 0.000 0.260 347 P C -0.006 177.395 177.300 0.169 0.000 1.172 347 P CA 0.463 63.654 63.100 0.152 0.000 0.760 347 P CB 0.936 32.701 31.700 0.108 0.000 0.773 348 E N 1.802 122.102 120.200 0.166 0.000 2.231 348 E HA 0.458 4.807 4.350 -0.001 0.000 0.277 348 E C 1.231 177.899 176.600 0.112 0.000 0.999 348 E CA -0.181 56.304 56.400 0.141 0.000 0.827 348 E CB 1.083 30.859 29.700 0.127 0.000 1.101 348 E HN 0.702 nan 8.360 nan 0.000 0.393 349 G N 2.695 111.550 108.800 0.092 0.000 2.140 349 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.211 349 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.211 349 G C 0.021 174.964 174.900 0.071 0.000 1.013 349 G CA -0.123 45.022 45.100 0.074 0.000 0.705 349 G HN 0.240 nan 8.290 nan 0.000 0.508 350 K N 0.061 120.509 120.400 0.079 0.000 2.615 350 K HA 0.645 4.965 4.320 -0.001 0.000 0.249 350 K C 0.040 176.675 176.600 0.059 0.000 0.977 350 K CA -0.022 56.304 56.287 0.065 0.000 0.833 350 K CB 1.577 34.121 32.500 0.073 0.000 1.208 350 K HN 0.791 nan 8.250 nan 0.000 0.443 351 A N 4.173 127.010 122.820 0.027 0.000 2.639 351 A HA 0.268 4.587 4.320 -0.001 0.000 0.295 351 A C -0.058 177.489 177.584 -0.060 0.000 1.443 351 A CA 0.697 52.733 52.037 -0.001 0.000 1.117 351 A CB 0.006 18.999 19.000 -0.011 0.000 1.098 351 A HN 0.676 nan 8.150 nan 0.000 0.552 352 Q N -0.228 119.521 119.800 -0.085 0.000 2.988 352 Q HA 0.115 4.455 4.340 -0.001 0.000 0.281 352 Q C -1.673 174.221 176.000 -0.176 0.000 0.911 352 Q CA -0.305 55.318 55.803 -0.299 0.000 0.866 352 Q CB 0.228 28.807 28.738 -0.264 0.000 1.831 352 Q HN 0.848 nan 8.270 nan 0.000 0.576 353 F N -0.667 119.241 119.950 -0.069 0.000 2.640 353 F HA 0.974 5.499 4.527 -0.002 0.000 0.324 353 F C -0.416 175.272 175.800 -0.186 0.000 1.077 353 F CA -1.046 56.831 58.000 -0.205 0.000 0.965 353 F CB 1.401 40.117 39.000 -0.473 0.000 1.351 353 F HN 0.509 nan 8.300 nan 0.000 0.487 354 A N 0.728 123.577 122.820 0.049 0.000 2.318 354 A HA 0.641 4.960 4.320 -0.001 0.000 0.317 354 A C -1.559 175.990 177.584 -0.057 0.000 1.159 354 A CA -0.610 51.418 52.037 -0.016 0.000 0.799 354 A CB 0.464 19.423 19.000 -0.070 0.000 1.194 354 A HN 0.663 nan 8.150 nan 0.000 0.479 355 D N 2.025 122.412 120.400 -0.023 0.000 2.274 355 D HA 0.488 5.128 4.640 -0.001 0.000 0.239 355 D C -0.437 175.815 176.300 -0.081 0.000 1.104 355 D CA 0.412 54.370 54.000 -0.070 0.000 0.840 355 D CB 1.172 41.958 40.800 -0.024 0.000 1.100 355 D HN 0.412 nan 8.370 nan 0.000 0.477 356 I N 1.848 122.344 120.570 -0.122 0.000 2.410 356 I HA 0.183 4.353 4.170 -0.001 0.000 0.286 356 I C 0.428 176.411 176.117 -0.224 0.000 1.009 356 I CA -0.761 60.458 61.300 -0.135 0.000 1.111 356 I CB 1.673 39.608 38.000 -0.108 0.000 1.262 356 I HN 0.090 nan 8.210 nan 0.000 0.443 357 E N 7.902 127.980 120.200 -0.203 0.000 2.354 357 E HA 0.171 4.520 4.350 -0.001 0.000 0.269 357 E C -1.918 174.357 176.600 -0.542 0.000 1.036 357 E CA -1.496 54.752 56.400 -0.253 0.000 0.876 357 E CB 0.923 30.578 29.700 -0.075 0.000 1.009 357 E HN 0.317 nan 8.360 nan 0.000 0.416 358 P HA 0.037 nan 4.420 nan 0.000 0.228 358 P C -0.964 175.911 177.300 -0.708 0.000 1.748 358 P CA 0.085 62.394 63.100 -1.318 0.000 0.909 358 P CB -0.088 30.777 31.700 -1.392 0.000 1.882 359 K N 0.616 120.804 120.400 -0.354 0.000 2.436 359 K HA 0.067 4.387 4.320 -0.001 0.000 0.275 359 K C 0.359 176.962 176.600 0.005 0.000 0.999 359 K CA -0.498 55.753 56.287 -0.059 0.000 0.980 359 K CB 0.174 32.679 32.500 0.009 0.000 0.919 359 K HN 0.133 nan 8.250 nan 0.000 0.484 360 F N 3.176 123.106 119.950 -0.033 0.000 2.623 360 F HA -0.179 4.348 4.527 -0.001 0.000 0.383 360 F C 0.905 176.675 175.800 -0.050 0.000 1.077 360 F CA 1.008 58.983 58.000 -0.041 0.000 1.268 360 F CB 0.156 39.167 39.000 0.019 0.000 1.053 360 F HN 0.811 nan 8.300 nan 0.000 0.571 361 D N 2.743 122.631 120.400 -0.853 0.000 3.041 361 D HA -0.279 4.361 4.640 -0.001 0.000 0.220 361 D C 0.064 176.270 176.300 -0.157 0.000 1.157 361 D CA 0.922 54.554 54.000 -0.614 0.000 0.876 361 D CB -0.914 39.567 40.800 -0.532 0.000 1.107 361 D HN 0.771 nan 8.370 nan 0.000 0.422 362 R N 0.118 120.496 120.500 -0.204 0.000 2.410 362 R HA 0.592 4.931 4.340 -0.001 0.000 0.288 362 R C -0.729 175.554 176.300 -0.029 0.000 1.051 362 R CA -0.625 55.462 56.100 -0.020 0.000 1.021 362 R CB 0.702 31.028 30.300 0.042 0.000 1.032 362 R HN 0.165 nan 8.270 nan 0.000 0.481 363 L N 4.961 126.170 121.223 -0.024 0.000 2.362 363 L HA 0.504 4.844 4.340 -0.001 0.000 0.275 363 L C -1.832 174.874 176.870 -0.275 0.000 0.998 363 L CA -0.821 53.880 54.840 -0.232 0.000 0.820 363 L CB 1.766 43.494 42.059 -0.552 0.000 1.270 363 L HN 0.587 nan 8.230 nan 0.000 0.415 364 L N 4.935 125.903 121.223 -0.424 0.000 2.381 364 L HA 0.661 5.000 4.340 -0.001 0.000 0.274 364 L C -1.698 174.851 176.870 -0.535 0.000 0.988 364 L CA -0.030 54.653 54.840 -0.262 0.000 0.824 364 L CB 1.458 43.498 42.059 -0.032 0.000 1.263 364 L HN 0.465 nan 8.230 nan 0.000 0.410 365 F N 5.930 125.769 119.950 -0.185 0.000 2.508 365 F HA 0.771 5.297 4.527 -0.002 0.000 0.325 365 F C -0.422 175.246 175.800 -0.221 0.000 1.090 365 F CA -0.421 57.392 58.000 -0.313 0.000 0.945 365 F CB 1.767 40.575 39.000 -0.320 0.000 1.156 365 F HN 0.463 nan 8.300 nan 0.000 0.463 366 F N -1.024 118.868 119.950 -0.095 0.000 2.678 366 F HA 0.519 5.045 4.527 -0.002 0.000 0.308 366 F C -1.643 174.107 175.800 -0.082 0.000 1.118 366 F CA -2.281 55.607 58.000 -0.187 0.000 0.959 366 F CB 0.434 39.349 39.000 -0.142 0.000 1.305 366 F HN 0.404 nan 8.300 nan 0.000 0.443 367 W N 1.990 123.465 121.300 0.291 0.000 2.264 367 W HA 0.335 4.995 4.660 -0.000 0.000 0.331 367 W C 1.037 177.732 176.519 0.293 0.000 1.364 367 W CA -0.271 57.196 57.345 0.202 0.000 1.253 367 W CB 0.854 30.432 29.460 0.197 0.000 1.215 367 W HN 0.682 nan 8.180 nan 0.000 0.561 368 S N 0.915 116.883 115.700 0.446 0.000 2.481 368 S HA -0.153 4.316 4.470 -0.001 0.000 0.231 368 S C 0.610 175.434 174.600 0.374 0.000 0.996 368 S CA 0.835 59.288 58.200 0.421 0.000 0.942 368 S CB -0.501 62.905 63.200 0.343 0.000 0.768 368 S HN 0.637 nan 8.310 nan 0.000 0.520 369 D N 1.074 121.670 120.400 0.326 0.000 2.403 369 D HA 0.124 4.763 4.640 -0.001 0.000 0.278 369 D C 1.057 177.489 176.300 0.221 0.000 1.230 369 D CA -0.596 53.542 54.000 0.229 0.000 1.062 369 D CB 0.127 41.028 40.800 0.169 0.000 1.119 369 D HN -0.129 nan 8.370 nan 0.000 0.557 370 R N -1.202 119.393 120.500 0.158 0.000 2.241 370 R HA 0.004 4.343 4.340 -0.001 0.000 0.224 370 R C 2.269 178.658 176.300 0.148 0.000 1.101 370 R CA 0.653 56.832 56.100 0.131 0.000 0.995 370 R CB -0.146 30.209 30.300 0.091 0.000 0.870 370 R HN 0.364 nan 8.270 nan 0.000 0.463 371 R N 0.085 120.693 120.500 0.181 0.000 2.152 371 R HA -0.026 4.313 4.340 -0.001 0.000 0.232 371 R C 0.161 176.601 176.300 0.232 0.000 1.117 371 R CA 0.822 57.046 56.100 0.207 0.000 0.981 371 R CB 0.080 30.534 30.300 0.257 0.000 0.870 371 R HN 0.098 nan 8.270 nan 0.000 0.451 372 N N 0.411 119.263 118.700 0.253 0.000 2.844 372 N HA 0.229 4.968 4.740 -0.001 0.000 0.268 372 N C -2.777 172.866 175.510 0.223 0.000 1.574 372 N CA -1.445 51.728 53.050 0.205 0.000 0.838 372 N CB 1.679 40.292 38.487 0.209 0.000 1.177 372 N HN -0.051 nan 8.380 nan 0.000 0.495 373 P HA 0.159 nan 4.420 nan 0.000 0.275 373 P C -0.385 177.066 177.300 0.251 0.000 1.227 373 P CA 0.373 63.562 63.100 0.149 0.000 0.781 373 P CB 0.694 32.453 31.700 0.099 0.000 0.906 374 H N 0.344 119.377 119.070 -0.062 0.000 2.966 374 H HA 0.685 5.240 4.556 -0.001 0.000 0.330 374 H C -1.207 174.097 175.328 -0.041 0.000 1.292 374 H CA -0.990 54.997 56.048 -0.102 0.000 1.127 374 H CB 2.033 31.568 29.762 -0.378 0.000 1.863 374 H HN 0.527 nan 8.280 nan 0.000 0.543 375 E N 0.318 120.590 120.200 0.120 0.000 2.390 375 E HA 0.474 4.823 4.350 -0.001 0.000 0.280 375 E C -1.696 174.986 176.600 0.137 0.000 0.992 375 E CA -1.090 55.424 56.400 0.189 0.000 0.790 375 E CB 2.454 32.276 29.700 0.203 0.000 1.248 375 E HN 0.291 nan 8.360 nan 0.000 0.447 376 V N 2.031 122.048 119.914 0.171 0.000 2.383 376 V HA 0.181 4.301 4.120 -0.001 0.000 0.275 376 V C 0.170 176.255 176.094 -0.015 0.000 1.036 376 V CA -0.634 61.674 62.300 0.013 0.000 0.889 376 V CB 0.823 32.587 31.823 -0.098 0.000 0.985 376 V HN 0.621 nan 8.190 nan 0.000 0.459 377 Q N 5.164 124.928 119.800 -0.060 0.000 2.421 377 Q HA 0.188 4.527 4.340 -0.001 0.000 0.255 377 Q C -2.274 173.672 176.000 -0.090 0.000 1.013 377 Q CA -1.463 54.313 55.803 -0.045 0.000 0.895 377 Q CB 0.263 28.982 28.738 -0.032 0.000 1.271 377 Q HN 0.475 nan 8.270 nan 0.000 0.460 378 P HA -0.134 nan 4.420 nan 0.000 0.259 378 P C -1.486 175.571 177.300 -0.405 0.000 1.163 378 P CA 0.628 63.566 63.100 -0.269 0.000 0.760 378 P CB 0.352 31.869 31.700 -0.306 0.000 0.762 379 A N 3.763 126.363 122.820 -0.367 0.000 2.276 379 A HA 0.384 4.703 4.320 -0.001 0.000 0.316 379 A C -0.483 176.901 177.584 -0.333 0.000 1.229 379 A CA -0.364 51.552 52.037 -0.201 0.000 0.851 379 A CB 0.097 19.073 19.000 -0.041 0.000 1.165 379 A HN 0.562 nan 8.150 nan 0.000 0.513 380 Y N 1.392 121.733 120.300 0.068 0.000 2.607 380 Y HA 0.524 5.073 4.550 -0.002 0.000 0.266 380 Y C 0.928 176.818 175.900 -0.015 0.000 1.178 380 Y CA 0.673 58.778 58.100 0.007 0.000 1.226 380 Y CB 0.305 38.743 38.460 -0.035 0.000 1.144 380 Y HN 0.813 nan 8.280 nan 0.000 0.528 381 A N -0.845 122.054 122.820 0.132 0.000 2.606 381 A HA 0.576 4.895 4.320 -0.001 0.000 0.293 381 A C -0.347 177.357 177.584 0.201 0.000 1.082 381 A CA -0.839 51.262 52.037 0.107 0.000 0.685 381 A CB 0.363 19.331 19.000 -0.052 0.000 1.284 381 A HN -0.009 nan 8.150 nan 0.000 0.408 382 T N 1.510 116.135 114.554 0.118 0.000 2.908 382 T HA 0.286 4.635 4.350 -0.001 0.000 0.301 382 T C 0.255 174.976 174.700 0.034 0.000 1.019 382 T CA 0.781 62.862 62.100 -0.032 0.000 1.152 382 T CB -0.203 68.597 68.868 -0.113 0.000 0.966 382 T HN 0.566 nan 8.240 nan 0.000 0.540 383 R N 2.726 123.128 120.500 -0.163 0.000 2.473 383 R HA 0.350 4.689 4.340 -0.001 0.000 0.303 383 R C -1.667 174.520 176.300 -0.188 0.000 1.002 383 R CA -0.604 55.378 56.100 -0.198 0.000 0.884 383 R CB 0.714 30.820 30.300 -0.324 0.000 1.173 383 R HN 0.563 nan 8.270 nan 0.000 0.464 384 Y N 2.007 122.297 120.300 -0.018 0.000 2.360 384 Y HA 0.710 5.258 4.550 -0.002 0.000 0.337 384 Y C 0.231 176.148 175.900 0.029 0.000 1.039 384 Y CA -0.216 57.894 58.100 0.016 0.000 1.109 384 Y CB 2.376 40.849 38.460 0.022 0.000 1.201 384 Y HN 0.714 nan 8.280 nan 0.000 0.458 385 A N 3.334 126.276 122.820 0.202 0.000 2.606 385 A HA 0.851 5.170 4.320 -0.001 0.000 0.293 385 A C -1.687 175.887 177.584 -0.017 0.000 1.082 385 A CA -0.694 51.355 52.037 0.020 0.000 0.685 385 A CB 1.277 20.262 19.000 -0.025 0.000 1.284 385 A HN 0.653 nan 8.150 nan 0.000 0.408 386 I N 1.186 121.680 120.570 -0.128 0.000 2.466 386 I HA 0.477 4.646 4.170 -0.001 0.000 0.289 386 I C -0.569 175.379 176.117 -0.281 0.000 1.026 386 I CA -0.337 60.885 61.300 -0.130 0.000 1.078 386 I CB 2.518 40.501 38.000 -0.029 0.000 1.249 386 I HN 0.584 nan 8.210 nan 0.000 0.429 387 T N 5.180 119.518 114.554 -0.359 0.000 2.841 387 T HA 0.616 4.965 4.350 -0.001 0.000 0.283 387 T C -0.592 173.760 174.700 -0.580 0.000 1.000 387 T CA -0.539 61.197 62.100 -0.606 0.000 0.977 387 T CB 2.490 70.835 68.868 -0.871 0.000 0.979 387 T HN 0.189 nan 8.240 nan 0.000 0.446 388 V N 3.037 122.557 119.914 -0.656 0.000 2.709 388 V HA 0.517 4.636 4.120 -0.001 0.000 0.308 388 V C -1.130 174.533 176.094 -0.718 0.000 1.062 388 V CA -0.893 61.088 62.300 -0.532 0.000 0.901 388 V CB 2.126 33.687 31.823 -0.436 0.000 1.003 388 V HN 0.791 nan 8.190 nan 0.000 0.425 389 W N 3.613 124.634 121.300 -0.465 0.000 2.573 389 W HA 0.556 5.216 4.660 -0.001 0.000 0.326 389 W C -0.974 175.071 176.519 -0.790 0.000 1.049 389 W CA -0.712 56.351 57.345 -0.469 0.000 1.220 389 W CB 1.711 30.989 29.460 -0.304 0.000 1.373 389 W HN 0.495 nan 8.180 nan 0.000 0.507 390 Y N 1.671 121.900 120.300 -0.119 0.000 2.342 390 Y HA 0.353 4.902 4.550 -0.002 0.000 0.334 390 Y C 0.051 175.866 175.900 -0.141 0.000 1.067 390 Y CA -0.572 57.415 58.100 -0.189 0.000 1.128 390 Y CB 0.962 39.379 38.460 -0.072 0.000 1.200 390 Y HN 0.116 nan 8.280 nan 0.000 0.464 391 F N 1.444 121.499 119.950 0.174 0.000 2.394 391 F HA 0.176 4.702 4.527 -0.001 0.000 0.340 391 F C 0.300 176.158 175.800 0.098 0.000 1.105 391 F CA -0.945 57.115 58.000 0.101 0.000 1.124 391 F CB 0.922 39.966 39.000 0.074 0.000 1.145 391 F HN 0.470 nan 8.300 nan 0.000 0.505 392 D N 2.229 122.794 120.400 0.276 0.000 2.308 392 D HA 0.312 4.951 4.640 -0.001 0.000 0.251 392 D C 0.779 177.198 176.300 0.199 0.000 1.127 392 D CA 0.013 54.153 54.000 0.233 0.000 0.876 392 D CB 1.697 42.657 40.800 0.267 0.000 1.176 392 D HN 0.573 nan 8.370 nan 0.000 0.446 393 A N 3.776 126.698 122.820 0.170 0.000 1.873 393 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 393 A C 1.836 179.465 177.584 0.075 0.000 1.193 393 A CA 2.289 54.391 52.037 0.108 0.000 0.629 393 A CB -0.847 18.208 19.000 0.092 0.000 0.826 393 A HN 0.829 nan 8.150 nan 0.000 0.447 394 D N -1.462 118.991 120.400 0.089 0.000 2.103 394 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 394 D C 2.031 178.367 176.300 0.061 0.000 0.978 394 D CA 1.354 55.391 54.000 0.062 0.000 0.829 394 D CB -0.133 40.701 40.800 0.057 0.000 0.981 394 D HN 0.599 nan 8.370 nan 0.000 0.464 395 E N -0.456 119.800 120.200 0.092 0.000 2.106 395 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 395 E C 2.111 178.743 176.600 0.053 0.000 0.984 395 E CA 0.490 56.942 56.400 0.087 0.000 0.806 395 E CB 0.055 29.828 29.700 0.123 0.000 0.750 395 E HN -0.005 nan 8.360 nan 0.000 0.458 396 R N 0.878 121.394 120.500 0.027 0.000 2.081 396 R HA -0.062 4.278 4.340 -0.001 0.000 0.235 396 R C 2.012 178.267 176.300 -0.075 0.000 1.131 396 R CA 1.775 57.823 56.100 -0.087 0.000 0.960 396 R CB -0.935 29.242 30.300 -0.206 0.000 0.856 396 R HN 0.205 nan 8.270 nan 0.000 0.436 397 A N 0.578 123.379 122.820 -0.032 0.000 1.908 397 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 397 A C 2.199 179.773 177.584 -0.018 0.000 1.181 397 A CA 1.735 53.755 52.037 -0.028 0.000 0.627 397 A CB -0.449 18.546 19.000 -0.009 0.000 0.818 397 A HN 0.402 nan 8.150 nan 0.000 0.445 398 R N -0.572 119.929 120.500 0.003 0.000 2.092 398 R HA 0.004 4.343 4.340 -0.001 0.000 0.231 398 R C 2.373 178.681 176.300 0.013 0.000 1.119 398 R CA 1.039 57.142 56.100 0.006 0.000 0.970 398 R CB -0.462 29.851 30.300 0.021 0.000 0.864 398 R HN 0.486 nan 8.270 nan 0.000 0.440 399 A N 1.750 124.604 122.820 0.058 0.000 2.070 399 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 399 A C 1.673 179.305 177.584 0.080 0.000 1.159 399 A CA 1.229 53.359 52.037 0.155 0.000 0.656 399 A CB -0.261 18.843 19.000 0.174 0.000 0.800 399 A HN 0.223 nan 8.150 nan 0.000 0.453 400 K N -0.181 120.216 120.400 -0.005 0.000 2.283 400 K HA -0.075 4.244 4.320 -0.001 0.000 0.202 400 K C 1.610 178.184 176.600 -0.043 0.000 1.048 400 K CA 1.500 57.769 56.287 -0.030 0.000 0.948 400 K CB -0.242 32.227 32.500 -0.052 0.000 0.742 400 K HN 0.591 nan 8.250 nan 0.000 0.458 401 V N -2.119 117.754 119.914 -0.069 0.000 3.125 401 V HA 0.041 4.160 4.120 -0.001 0.000 0.249 401 V C 1.488 177.472 176.094 -0.183 0.000 1.113 401 V CA 0.535 62.775 62.300 -0.100 0.000 1.106 401 V CB -0.192 31.578 31.823 -0.088 0.000 0.768 401 V HN 0.036 nan 8.190 nan 0.000 0.468 402 K N -0.540 119.677 120.400 -0.306 0.000 2.400 402 K HA 0.299 4.618 4.320 -0.001 0.000 0.194 402 K C -0.348 175.642 176.600 -1.016 0.000 1.033 402 K CA 0.579 56.444 56.287 -0.704 0.000 1.021 402 K CB 0.093 32.049 32.500 -0.907 0.000 0.808 402 K HN 0.630 nan 8.250 nan 0.000 0.505 403 Y N 0.000 120.281 120.300 -0.032 0.000 2.660 403 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 403 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 403 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 403 Y HN 0.000 nan 8.280 nan 0.000 0.758