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 2qq2_1_H DATA FIRST_RESID 208 DATA SEQUENCE PEPNTVSYSQ SSLIHLVGPS DCTLHGFVHG GVTMKLMDEV AGIVAARHCK DATA SEQUENCE TNIVTASVDA INFHDKIRKG CVITISGRMT FTSNKSMEIE VLVDADPVVD DATA SEQUENCE XXXKRYRAAS AFFTYVSLSQ EGRSLPVPQL VPETEDEKKR FEEGKGRYLQ DATA SEQUENCE MKAKRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P C 0.000 177.378 177.300 0.130 0.000 1.155 208 P CA 0.000 63.151 63.100 0.085 0.000 0.800 208 P CB 0.000 31.751 31.700 0.085 0.000 0.726 209 E N 3.473 123.720 120.200 0.078 0.000 2.442 209 E HA 0.113 4.464 4.350 0.001 0.000 0.262 209 E C -1.994 174.597 176.600 -0.015 0.000 1.004 209 E CA -1.048 55.370 56.400 0.030 0.000 0.928 209 E CB 0.108 29.804 29.700 -0.006 0.000 0.937 209 E HN 0.272 nan 8.360 nan 0.000 0.446 210 P HA 0.001 nan 4.420 nan 0.000 0.269 210 P C -0.102 176.939 177.300 -0.431 0.000 1.215 210 P CA -0.100 62.576 63.100 -0.707 0.000 0.780 210 P CB 0.454 31.759 31.700 -0.657 0.000 0.898 211 N N -3.126 115.282 118.700 -0.487 0.000 2.909 211 N HA -0.130 4.611 4.740 0.001 0.000 0.242 211 N C 0.160 175.685 175.510 0.025 0.000 0.975 211 N CA 1.437 54.369 53.050 -0.196 0.000 0.921 211 N CB -2.144 36.232 38.487 -0.185 0.000 1.112 211 N HN 0.512 nan 8.380 nan 0.000 0.581 212 T N -0.745 113.837 114.554 0.046 0.000 2.952 212 T HA 0.540 4.890 4.350 0.001 0.000 0.286 212 T C 1.765 176.567 174.700 0.171 0.000 1.024 212 T CA -0.078 62.082 62.100 0.099 0.000 1.029 212 T CB 1.741 70.651 68.868 0.071 0.000 1.094 212 T HN 0.042 nan 8.240 nan 0.000 0.515 213 V N 1.649 121.644 119.914 0.135 0.000 2.515 213 V HA -0.011 4.109 4.120 0.001 0.000 0.250 213 V C 2.195 178.366 176.094 0.128 0.000 1.058 213 V CA 2.159 64.539 62.300 0.132 0.000 1.064 213 V CB -1.093 30.793 31.823 0.106 0.000 0.675 213 V HN 0.786 nan 8.190 nan 0.000 0.461 214 S N -0.337 115.432 115.700 0.116 0.000 2.419 214 S HA -0.170 4.300 4.470 0.001 0.000 0.233 214 S C 1.685 176.350 174.600 0.108 0.000 1.016 214 S CA 1.888 60.143 58.200 0.091 0.000 0.974 214 S CB -0.695 62.551 63.200 0.077 0.000 0.786 214 S HN 0.860 nan 8.310 nan 0.000 0.492 215 Y N 2.765 123.086 120.300 0.033 0.000 2.224 215 Y HA -0.177 4.374 4.550 0.001 0.000 0.289 215 Y C 2.449 178.366 175.900 0.029 0.000 1.146 215 Y CA 1.509 59.625 58.100 0.026 0.000 1.182 215 Y CB -0.156 38.320 38.460 0.026 0.000 0.983 215 Y HN 0.368 nan 8.280 nan 0.000 0.524 216 S N -1.198 114.584 115.700 0.137 0.000 2.505 216 S HA 0.075 4.546 4.470 0.001 0.000 0.216 216 S C 0.718 175.317 174.600 -0.001 0.000 1.018 216 S CA -0.452 57.782 58.200 0.057 0.000 0.911 216 S CB -0.385 62.937 63.200 0.203 0.000 0.818 216 S HN 0.467 nan 8.310 nan 0.000 0.497 217 Q N 1.797 121.607 119.800 0.016 0.000 2.398 217 Q HA 0.180 4.520 4.340 0.001 0.000 0.329 217 Q C -0.975 175.007 176.000 -0.031 0.000 1.079 217 Q CA 0.531 56.335 55.803 0.001 0.000 1.041 217 Q CB 0.168 28.913 28.738 0.013 0.000 1.084 217 Q HN 0.447 nan 8.270 nan 0.000 0.386 218 S N 1.808 117.487 115.700 -0.035 0.000 2.556 218 S HA 0.677 5.148 4.470 0.001 0.000 0.271 218 S C -1.499 173.075 174.600 -0.043 0.000 1.135 218 S CA -0.590 57.581 58.200 -0.049 0.000 0.858 218 S CB 2.001 65.162 63.200 -0.065 0.000 1.114 218 S HN 0.761 nan 8.310 nan 0.000 0.468 219 S N 1.412 117.088 115.700 -0.039 0.000 2.671 219 S HA 0.908 5.379 4.470 0.001 0.000 0.277 219 S C -1.638 172.945 174.600 -0.027 0.000 1.165 219 S CA -0.766 57.414 58.200 -0.033 0.000 0.822 219 S CB 1.519 64.705 63.200 -0.024 0.000 1.150 219 S HN 0.752 nan 8.310 nan 0.000 0.479 220 L N 0.656 121.868 121.223 -0.018 0.000 2.545 220 L HA 0.674 5.015 4.340 0.001 0.000 0.258 220 L C -2.015 174.866 176.870 0.017 0.000 0.942 220 L CA -0.749 54.089 54.840 -0.003 0.000 0.855 220 L CB 1.723 43.774 42.059 -0.013 0.000 1.374 220 L HN 0.858 nan 8.230 nan 0.000 0.411 221 I N 2.647 123.239 120.570 0.037 0.000 2.499 221 I HA 0.380 4.551 4.170 0.001 0.000 0.288 221 I C -1.402 174.772 176.117 0.094 0.000 1.048 221 I CA -0.652 60.676 61.300 0.047 0.000 1.062 221 I CB 1.926 39.935 38.000 0.015 0.000 1.238 221 I HN 0.600 nan 8.210 nan 0.000 0.426 222 H N 5.792 124.860 119.070 -0.005 0.000 2.667 222 H HA 0.500 5.056 4.556 0.001 0.000 0.353 222 H C -1.606 173.726 175.328 0.007 0.000 1.072 222 H CA -0.690 55.360 56.048 0.003 0.000 1.214 222 H CB 2.011 31.779 29.762 0.010 0.000 1.600 222 H HN 0.517 nan 8.280 nan 0.000 0.527 223 L N 6.532 127.420 121.223 -0.558 0.000 2.295 223 L HA 0.305 4.646 4.340 0.001 0.000 0.288 223 L C -0.789 175.783 176.870 -0.497 0.000 1.079 223 L CA -0.350 54.261 54.840 -0.382 0.000 0.830 223 L CB 0.311 42.227 42.059 -0.238 0.000 1.200 223 L HN 0.580 nan 8.230 nan 0.000 0.438 224 V N 6.635 126.459 119.914 -0.150 0.000 2.486 224 V HA 0.153 4.273 4.120 0.001 0.000 0.290 224 V C 1.269 177.355 176.094 -0.013 0.000 0.991 224 V CA 0.834 63.149 62.300 0.026 0.000 1.142 224 V CB -0.716 31.162 31.823 0.091 0.000 0.926 224 V HN 0.949 nan 8.190 nan 0.000 0.472 225 G N 6.477 115.292 108.800 0.025 0.000 2.613 225 G HA2 0.551 4.512 3.960 0.001 0.000 0.303 225 G HA3 0.551 4.512 3.960 0.001 0.000 0.303 225 G C -1.452 173.472 174.900 0.040 0.000 1.312 225 G CA -0.806 44.303 45.100 0.016 0.000 1.036 225 G HN 0.529 nan 8.290 nan 0.000 0.513 226 P HA -0.028 nan 4.420 nan 0.000 0.224 226 P C 1.700 179.021 177.300 0.036 0.000 1.157 226 P CA 1.297 64.407 63.100 0.017 0.000 0.799 226 P CB 0.259 31.962 31.700 0.004 0.000 0.809 227 S N -1.252 114.481 115.700 0.056 0.000 2.607 227 S HA -0.015 4.456 4.470 0.001 0.000 0.224 227 S C 1.177 175.845 174.600 0.113 0.000 0.969 227 S CA 0.385 58.629 58.200 0.074 0.000 0.927 227 S CB -0.896 62.344 63.200 0.066 0.000 0.772 227 S HN -0.021 nan 8.310 nan 0.000 0.533 228 D N 0.619 121.089 120.400 0.117 0.000 2.339 228 D HA 0.246 4.887 4.640 0.001 0.000 0.217 228 D C 0.014 176.376 176.300 0.103 0.000 1.050 228 D CA 0.055 54.145 54.000 0.149 0.000 0.856 228 D CB 0.191 41.094 40.800 0.172 0.000 0.922 228 D HN 0.378 nan 8.370 nan 0.000 0.518 229 C N -0.230 119.088 119.300 0.029 0.000 2.529 229 C HA 0.480 4.941 4.460 0.001 0.000 0.329 229 C C 0.971 175.809 174.990 -0.254 0.000 1.194 229 C CA -0.689 58.255 59.018 -0.122 0.000 1.779 229 C CB 2.023 29.723 27.740 -0.067 0.000 2.322 229 C HN 0.088 nan 8.230 nan 0.000 0.500 230 T N 0.138 114.455 114.554 -0.394 0.000 2.698 230 T HA 0.150 4.501 4.350 0.001 0.000 0.295 230 T C 1.035 175.660 174.700 -0.126 0.000 1.007 230 T CA -0.155 61.774 62.100 -0.285 0.000 0.980 230 T CB 0.211 68.979 68.868 -0.167 0.000 1.036 230 T HN 0.540 nan 8.240 nan 0.000 0.526 231 L N 0.717 121.875 121.223 -0.109 0.000 2.291 231 L HA 0.142 4.483 4.340 0.001 0.000 0.214 231 L C 0.933 177.579 176.870 -0.374 0.000 1.120 231 L CA 1.582 56.283 54.840 -0.231 0.000 0.799 231 L CB -0.607 41.286 42.059 -0.278 0.000 0.925 231 L HN 0.657 nan 8.230 nan 0.000 0.446 232 H N -2.471 116.511 119.070 -0.147 0.000 2.469 232 H HA 0.388 4.945 4.556 0.001 0.000 0.289 232 H C 1.306 176.376 175.328 -0.431 0.000 1.595 232 H CA 0.202 56.090 56.048 -0.266 0.000 1.536 232 H CB -0.231 29.386 29.762 -0.243 0.000 1.726 232 H HN -0.088 nan 8.280 nan 0.000 0.794 233 G N -0.746 107.650 108.800 -0.673 0.000 3.026 233 G HA2 0.084 4.044 3.960 0.001 0.000 0.208 233 G HA3 0.084 4.044 3.960 0.001 0.000 0.208 233 G C -0.437 174.162 174.900 -0.501 0.000 1.169 233 G CA -0.078 44.650 45.100 -0.621 0.000 0.788 233 G HN 0.217 nan 8.290 nan 0.000 0.533 234 F N -0.596 119.346 119.950 -0.014 0.000 2.483 234 F HA 0.505 5.032 4.527 0.001 0.000 0.329 234 F C 0.251 175.982 175.800 -0.115 0.000 1.064 234 F CA -1.426 56.548 58.000 -0.043 0.000 0.986 234 F CB 1.817 40.793 39.000 -0.041 0.000 1.218 234 F HN -0.319 nan 8.300 nan 0.000 0.484 235 V N 1.344 121.345 119.914 0.145 0.000 2.488 235 V HA 0.059 4.179 4.120 0.001 0.000 0.277 235 V C -0.105 175.982 176.094 -0.011 0.000 1.046 235 V CA -0.614 61.709 62.300 0.039 0.000 0.986 235 V CB 0.069 31.956 31.823 0.106 0.000 0.989 235 V HN 0.628 nan 8.190 nan 0.000 0.475 236 H N 3.150 122.251 119.070 0.051 0.000 3.064 236 H HA 0.051 4.607 4.556 0.001 0.000 0.329 236 H C 1.470 176.769 175.328 -0.048 0.000 1.020 236 H CA 0.833 56.880 56.048 -0.002 0.000 1.402 236 H CB 0.694 30.463 29.762 0.012 0.000 1.379 236 H HN 0.856 nan 8.280 nan 0.000 0.594 237 G N 2.889 111.666 108.800 -0.039 0.000 2.475 237 G HA2 -0.317 3.643 3.960 0.001 0.000 0.220 237 G HA3 -0.317 3.643 3.960 0.001 0.000 0.220 237 G C 1.882 176.829 174.900 0.078 0.000 1.125 237 G CA 0.728 45.713 45.100 -0.192 0.000 0.755 237 G HN 0.760 nan 8.290 nan 0.000 0.565 238 G N 0.421 109.270 108.800 0.082 0.000 2.446 238 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 238 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 238 G C 1.785 176.743 174.900 0.097 0.000 1.168 238 G CA 1.236 46.384 45.100 0.080 0.000 0.771 238 G HN 0.330 nan 8.290 nan 0.000 0.551 239 V N 0.985 120.963 119.914 0.108 0.000 2.295 239 V HA -0.201 3.920 4.120 0.001 0.000 0.246 239 V C 3.195 179.334 176.094 0.075 0.000 1.049 239 V CA 2.442 64.789 62.300 0.079 0.000 1.024 239 V CB -1.000 30.883 31.823 0.099 0.000 0.648 239 V HN 0.413 nan 8.190 nan 0.000 0.447 240 T N -0.245 114.390 114.554 0.135 0.000 2.720 240 T HA -0.254 4.097 4.350 0.001 0.000 0.268 240 T C 1.883 176.689 174.700 0.177 0.000 1.037 240 T CA 2.015 64.219 62.100 0.173 0.000 1.144 240 T CB -0.313 68.746 68.868 0.319 0.000 0.864 240 T HN 0.308 nan 8.240 nan 0.000 0.444 241 M N 0.566 120.302 119.600 0.227 0.000 2.086 241 M HA -0.087 4.394 4.480 0.001 0.000 0.261 241 M C 2.417 178.820 176.300 0.173 0.000 1.067 241 M CA 1.559 56.996 55.300 0.228 0.000 1.116 241 M CB -0.285 32.454 32.600 0.232 0.000 1.348 241 M HN 0.103 nan 8.290 nan 0.000 0.407 242 K N 0.862 121.329 120.400 0.112 0.000 2.032 242 K HA -0.176 4.145 4.320 0.001 0.000 0.209 242 K C 1.754 178.368 176.600 0.023 0.000 1.048 242 K CA 1.442 57.769 56.287 0.067 0.000 0.927 242 K CB -0.216 32.304 32.500 0.034 0.000 0.712 242 K HN 0.283 nan 8.250 nan 0.000 0.441 243 L N 0.394 121.614 121.223 -0.005 0.000 2.046 243 L HA -0.203 4.138 4.340 0.001 0.000 0.208 243 L C 2.616 179.453 176.870 -0.054 0.000 1.077 243 L CA 1.325 56.136 54.840 -0.049 0.000 0.747 243 L CB -0.302 41.712 42.059 -0.075 0.000 0.896 243 L HN 0.319 nan 8.230 nan 0.000 0.432 244 M N -0.648 118.942 119.600 -0.016 0.000 2.159 244 M HA -0.238 4.243 4.480 0.001 0.000 0.263 244 M C 1.853 177.932 176.300 -0.367 0.000 1.063 244 M CA 1.925 57.171 55.300 -0.091 0.000 1.110 244 M CB -0.461 32.200 32.600 0.101 0.000 1.374 244 M HN 0.210 nan 8.290 nan 0.000 0.411 245 D N 0.196 120.474 120.400 -0.204 0.000 2.149 245 D HA -0.144 4.497 4.640 0.001 0.000 0.201 245 D C 1.736 177.938 176.300 -0.163 0.000 0.972 245 D CA 1.221 55.066 54.000 -0.259 0.000 0.835 245 D CB 0.163 41.042 40.800 0.132 0.000 0.966 245 D HN 0.323 nan 8.370 nan 0.000 0.476 246 E N -0.487 119.655 120.200 -0.097 0.000 2.058 246 E HA -0.178 4.173 4.350 0.001 0.000 0.194 246 E C 2.240 178.761 176.600 -0.132 0.000 0.997 246 E CA 1.202 57.553 56.400 -0.081 0.000 0.801 246 E CB 0.044 29.710 29.700 -0.057 0.000 0.746 246 E HN 0.160 nan 8.360 nan 0.000 0.450 247 V N 1.061 120.878 119.914 -0.163 0.000 2.261 247 V HA -0.296 3.825 4.120 0.001 0.000 0.246 247 V C 2.300 178.260 176.094 -0.224 0.000 1.047 247 V CA 1.868 64.070 62.300 -0.164 0.000 1.015 247 V CB -0.819 30.920 31.823 -0.139 0.000 0.642 247 V HN 0.369 nan 8.190 nan 0.000 0.446 248 A N 0.540 123.157 122.820 -0.338 0.000 1.917 248 A HA -0.173 4.148 4.320 0.001 0.000 0.219 248 A C 2.415 179.690 177.584 -0.515 0.000 1.182 248 A CA 2.206 54.022 52.037 -0.369 0.000 0.633 248 A CB -1.328 17.384 19.000 -0.481 0.000 0.819 248 A HN 0.558 nan 8.150 nan 0.000 0.448 249 G N -0.152 108.380 108.800 -0.447 0.000 2.421 249 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 249 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 249 G C 1.540 176.248 174.900 -0.320 0.000 1.171 249 G CA 1.133 45.944 45.100 -0.482 0.000 0.775 249 G HN 0.486 nan 8.290 nan 0.000 0.543 250 I N 0.245 120.691 120.570 -0.208 0.000 2.179 250 I HA -0.173 3.997 4.170 0.001 0.000 0.242 250 I C 2.826 178.862 176.117 -0.136 0.000 1.088 250 I CA 0.556 61.772 61.300 -0.140 0.000 1.357 250 I CB -0.277 37.660 38.000 -0.105 0.000 1.051 250 I HN 0.035 nan 8.210 nan 0.000 0.409 251 V N 1.071 120.892 119.914 -0.154 0.000 2.252 251 V HA -0.371 3.750 4.120 0.001 0.000 0.249 251 V C 2.730 178.770 176.094 -0.090 0.000 1.056 251 V CA 2.191 64.429 62.300 -0.104 0.000 1.022 251 V CB -1.170 30.595 31.823 -0.098 0.000 0.641 251 V HN 0.533 nan 8.190 nan 0.000 0.445 252 A N -0.041 122.647 122.820 -0.220 0.000 1.892 252 A HA -0.219 4.101 4.320 0.001 0.000 0.218 252 A C 2.448 179.999 177.584 -0.055 0.000 1.188 252 A CA 2.603 54.528 52.037 -0.187 0.000 0.631 252 A CB -1.003 17.707 19.000 -0.484 0.000 0.822 252 A HN 0.634 nan 8.150 nan 0.000 0.447 253 A N -0.444 122.318 122.820 -0.096 0.000 1.883 253 A HA -0.201 4.120 4.320 0.001 0.000 0.217 253 A C 2.243 179.841 177.584 0.024 0.000 1.186 253 A CA 1.606 53.625 52.037 -0.029 0.000 0.624 253 A CB -0.526 18.445 19.000 -0.047 0.000 0.822 253 A HN 0.495 nan 8.150 nan 0.000 0.444 254 R N -1.290 119.223 120.500 0.023 0.000 2.091 254 R HA -0.191 4.150 4.340 0.001 0.000 0.238 254 R C 2.158 178.583 176.300 0.209 0.000 1.136 254 R CA 1.949 58.087 56.100 0.064 0.000 0.959 254 R CB -0.873 29.419 30.300 -0.013 0.000 0.856 254 R HN 0.868 nan 8.270 nan 0.000 0.437 255 H N -0.613 118.521 119.070 0.107 0.000 2.428 255 H HA -0.007 4.549 4.556 0.001 0.000 0.296 255 H C 1.732 177.094 175.328 0.057 0.000 1.062 255 H CA 1.583 57.703 56.048 0.121 0.000 1.350 255 H CB 0.147 29.949 29.762 0.067 0.000 1.403 255 H HN 0.105 nan 8.280 nan 0.000 0.533 256 C N 0.597 119.966 119.300 0.115 0.000 2.611 256 C HA 0.140 4.601 4.460 0.001 0.000 0.282 256 C C 0.660 175.658 174.990 0.014 0.000 1.321 256 C CA 0.165 59.216 59.018 0.054 0.000 1.747 256 C CB -0.113 27.682 27.740 0.092 0.000 2.124 256 C HN 0.640 nan 8.230 nan 0.000 0.531 257 K N 0.914 121.333 120.400 0.031 0.000 3.035 257 K HA -0.215 4.106 4.320 0.001 0.000 0.262 257 K C 0.012 176.622 176.600 0.018 0.000 1.024 257 K CA 1.048 57.349 56.287 0.025 0.000 0.748 257 K CB -2.099 30.412 32.500 0.017 0.000 1.247 257 K HN 0.615 nan 8.250 nan 0.000 0.482 258 T N -0.708 113.861 114.554 0.024 0.000 2.754 258 T HA 0.304 4.655 4.350 0.001 0.000 0.296 258 T C -1.366 173.353 174.700 0.031 0.000 1.205 258 T CA -0.745 61.370 62.100 0.026 0.000 1.009 258 T CB 1.670 70.556 68.868 0.030 0.000 1.368 258 T HN 0.268 nan 8.240 nan 0.000 0.509 259 N N 0.967 119.688 118.700 0.035 0.000 2.492 259 N HA 0.426 5.166 4.740 0.001 0.000 0.262 259 N C -0.518 175.031 175.510 0.066 0.000 1.202 259 N CA -0.017 53.059 53.050 0.045 0.000 0.926 259 N CB -0.225 38.287 38.487 0.041 0.000 1.078 259 N HN 0.601 nan 8.380 nan 0.000 0.454 260 I N 0.239 120.861 120.570 0.086 0.000 2.730 260 I HA 0.692 4.862 4.170 0.001 0.000 0.298 260 I C -0.624 175.623 176.117 0.216 0.000 1.089 260 I CA -1.278 60.112 61.300 0.150 0.000 1.041 260 I CB 1.879 39.952 38.000 0.122 0.000 1.235 260 I HN 0.225 nan 8.210 nan 0.000 0.423 261 V N -0.175 119.897 119.914 0.263 0.000 3.007 261 V HA 0.665 4.786 4.120 0.001 0.000 0.311 261 V C -0.039 176.087 176.094 0.053 0.000 1.120 261 V CA -0.582 61.836 62.300 0.197 0.000 0.980 261 V CB 1.464 33.338 31.823 0.085 0.000 1.033 261 V HN 0.852 nan 8.190 nan 0.000 0.429 262 T N 2.603 117.024 114.554 -0.221 0.000 2.834 262 T HA 0.537 4.888 4.350 0.001 0.000 0.298 262 T C 1.086 175.634 174.700 -0.254 0.000 0.966 262 T CA 0.481 62.212 62.100 -0.616 0.000 1.141 262 T CB 1.386 70.013 68.868 -0.402 0.000 0.905 262 T HN 1.260 nan 8.240 nan 0.000 0.535 263 A N 3.356 126.045 122.820 -0.218 0.000 1.920 263 A HA 0.450 4.770 4.320 0.001 0.000 0.209 263 A C 1.167 178.699 177.584 -0.087 0.000 1.229 263 A CA 0.430 52.414 52.037 -0.088 0.000 0.671 263 A CB 0.085 19.070 19.000 -0.025 0.000 0.886 263 A HN 0.913 nan 8.150 nan 0.000 0.461 264 S N -1.961 113.673 115.700 -0.110 0.000 2.547 264 S HA 0.601 5.072 4.470 0.001 0.000 0.270 264 S C -1.327 173.170 174.600 -0.172 0.000 1.150 264 S CA -0.551 57.582 58.200 -0.111 0.000 0.850 264 S CB 1.462 64.621 63.200 -0.069 0.000 1.118 264 S HN 0.546 nan 8.310 nan 0.000 0.461 265 V N 1.684 121.454 119.914 -0.240 0.000 2.540 265 V HA 0.709 4.830 4.120 0.001 0.000 0.302 265 V C -1.086 174.858 176.094 -0.249 0.000 1.035 265 V CA -0.422 61.619 62.300 -0.431 0.000 0.873 265 V CB 1.671 33.082 31.823 -0.686 0.000 0.992 265 V HN 0.992 nan 8.190 nan 0.000 0.428 266 D N 2.966 123.261 120.400 -0.174 0.000 2.646 266 D HA 0.699 5.340 4.640 0.001 0.000 0.245 266 D C 0.046 176.323 176.300 -0.038 0.000 1.099 266 D CA 0.479 54.432 54.000 -0.078 0.000 0.849 266 D CB 1.967 42.753 40.800 -0.024 0.000 1.448 266 D HN 1.146 nan 8.370 nan 0.000 0.489 267 A N 3.331 126.120 122.820 -0.051 0.000 2.301 267 A HA -0.177 4.144 4.320 0.001 0.000 0.283 267 A C -0.217 177.286 177.584 -0.136 0.000 1.419 267 A CA 0.320 52.328 52.037 -0.049 0.000 0.730 267 A CB -2.187 16.838 19.000 0.042 0.000 1.161 267 A HN 0.489 nan 8.150 nan 0.000 0.356 268 I N 2.050 122.511 120.570 -0.181 0.000 2.337 268 I HA 0.205 4.375 4.170 0.001 0.000 0.291 268 I C 0.249 176.150 176.117 -0.360 0.000 1.046 268 I CA -0.317 60.803 61.300 -0.299 0.000 1.324 268 I CB 0.749 38.578 38.000 -0.285 0.000 1.409 268 I HN 0.478 nan 8.210 nan 0.000 0.494 269 N N 6.837 125.246 118.700 -0.486 0.000 2.417 269 N HA 0.370 5.111 4.740 0.001 0.000 0.274 269 N C -1.063 173.972 175.510 -0.792 0.000 0.987 269 N CA -0.429 52.309 53.050 -0.521 0.000 0.912 269 N CB 1.741 39.945 38.487 -0.473 0.000 1.177 269 N HN 0.298 nan 8.380 nan 0.000 0.490 270 F N 2.454 122.219 119.950 -0.307 0.000 2.335 270 F HA 0.249 4.776 4.527 0.001 0.000 0.365 270 F C 1.844 177.513 175.800 -0.219 0.000 1.122 270 F CA -0.585 57.281 58.000 -0.223 0.000 1.151 270 F CB 0.570 39.511 39.000 -0.100 0.000 1.282 270 F HN 0.462 nan 8.300 nan 0.000 0.513 271 H N 0.221 119.363 119.070 0.119 0.000 2.502 271 H HA 0.064 4.621 4.556 0.001 0.000 0.283 271 H C 0.133 175.516 175.328 0.093 0.000 1.015 271 H CA 0.787 56.886 56.048 0.084 0.000 1.298 271 H CB 0.381 30.181 29.762 0.064 0.000 1.411 271 H HN 0.434 nan 8.280 nan 0.000 0.556 272 D N -0.328 120.211 120.400 0.231 0.000 2.728 272 D HA 0.132 4.773 4.640 0.001 0.000 0.249 272 D C -0.863 175.525 176.300 0.146 0.000 1.225 272 D CA -0.625 53.461 54.000 0.143 0.000 0.748 272 D CB 1.843 42.728 40.800 0.141 0.000 1.326 272 D HN -0.069 nan 8.370 nan 0.000 0.426 273 K N 0.810 121.199 120.400 -0.019 0.000 2.258 273 K HA 0.525 4.845 4.320 0.001 0.000 0.264 273 K C -0.068 176.614 176.600 0.136 0.000 1.007 273 K CA -0.067 56.162 56.287 -0.096 0.000 0.941 273 K CB 0.860 33.050 32.500 -0.516 0.000 0.966 273 K HN 0.261 nan 8.250 nan 0.000 0.480 274 I N 2.594 123.266 120.570 0.170 0.000 2.436 274 I HA 0.314 4.485 4.170 0.001 0.000 0.289 274 I C 0.108 176.408 176.117 0.305 0.000 1.010 274 I CA -0.907 60.547 61.300 0.257 0.000 1.098 274 I CB 1.563 39.679 38.000 0.194 0.000 1.266 274 I HN 0.572 nan 8.210 nan 0.000 0.434 275 R N 4.334 125.016 120.500 0.303 0.000 2.700 275 R HA 0.575 4.916 4.340 0.001 0.000 0.253 275 R C -0.527 175.855 176.300 0.137 0.000 1.091 275 R CA -1.149 55.112 56.100 0.268 0.000 1.104 275 R CB 0.809 31.264 30.300 0.259 0.000 1.202 275 R HN 0.359 nan 8.270 nan 0.000 0.532 276 K N 0.189 120.627 120.400 0.063 0.000 2.489 276 K HA 0.040 4.361 4.320 0.001 0.000 0.278 276 K C 0.566 177.188 176.600 0.037 0.000 1.000 276 K CA 1.441 57.746 56.287 0.030 0.000 1.012 276 K CB 0.344 32.837 32.500 -0.012 0.000 0.903 276 K HN 0.914 nan 8.250 nan 0.000 0.485 277 G N 1.921 110.736 108.800 0.024 0.000 2.176 277 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 277 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 277 G C 0.069 174.987 174.900 0.030 0.000 1.024 277 G CA -0.145 44.965 45.100 0.016 0.000 0.755 277 G HN 0.590 nan 8.290 nan 0.000 0.507 278 C N -0.715 118.612 119.300 0.045 0.000 2.335 278 C HA 0.732 5.192 4.460 0.001 0.000 0.363 278 C C 0.939 175.936 174.990 0.012 0.000 1.198 278 C CA -0.740 58.304 59.018 0.044 0.000 2.279 278 C CB 1.663 29.444 27.740 0.068 0.000 2.334 278 C HN 0.413 nan 8.230 nan 0.000 0.559 279 V N 3.674 123.587 119.914 -0.002 0.000 2.398 279 V HA 0.431 4.551 4.120 0.001 0.000 0.286 279 V C 0.040 176.129 176.094 -0.008 0.000 1.026 279 V CA -0.133 62.159 62.300 -0.013 0.000 0.868 279 V CB 1.089 32.900 31.823 -0.020 0.000 0.982 279 V HN 0.725 nan 8.190 nan 0.000 0.443 280 I N 1.608 122.194 120.570 0.027 0.000 2.412 280 I HA 0.670 4.841 4.170 0.001 0.000 0.296 280 I C -0.224 175.908 176.117 0.024 0.000 0.987 280 I CA -0.139 61.171 61.300 0.016 0.000 1.180 280 I CB 2.008 40.039 38.000 0.052 0.000 1.340 280 I HN 0.428 nan 8.210 nan 0.000 0.455 281 T N 7.375 121.923 114.554 -0.010 0.000 2.756 281 T HA 0.574 4.925 4.350 0.001 0.000 0.290 281 T C -0.209 174.484 174.700 -0.011 0.000 0.985 281 T CA -0.141 61.955 62.100 -0.007 0.000 0.955 281 T CB 0.835 69.691 68.868 -0.021 0.000 0.930 281 T HN 0.385 nan 8.240 nan 0.000 0.451 282 I N 3.862 124.429 120.570 -0.005 0.000 2.330 282 I HA 0.368 4.538 4.170 0.001 0.000 0.289 282 I C 0.435 176.535 176.117 -0.028 0.000 1.001 282 I CA -0.164 61.125 61.300 -0.018 0.000 1.193 282 I CB 1.310 39.297 38.000 -0.022 0.000 1.345 282 I HN 0.612 nan 8.210 nan 0.000 0.461 283 S N 3.693 119.375 115.700 -0.030 0.000 2.513 283 S HA 0.954 5.425 4.470 0.001 0.000 0.299 283 S C -0.319 174.261 174.600 -0.033 0.000 1.087 283 S CA -0.797 57.385 58.200 -0.030 0.000 1.012 283 S CB 1.909 65.097 63.200 -0.020 0.000 1.044 283 S HN 0.754 nan 8.310 nan 0.000 0.485 284 G N 1.134 109.912 108.800 -0.036 0.000 2.519 284 G HA2 0.801 4.761 3.960 0.001 0.000 0.307 284 G HA3 0.801 4.761 3.960 0.001 0.000 0.307 284 G C -1.072 173.826 174.900 -0.005 0.000 1.266 284 G CA -1.218 43.865 45.100 -0.029 0.000 0.970 284 G HN 1.017 nan 8.290 nan 0.000 0.481 285 R N 0.273 120.789 120.500 0.026 0.000 2.680 285 R HA 0.644 4.984 4.340 0.001 0.000 0.269 285 R C -1.149 175.193 176.300 0.069 0.000 1.026 285 R CA -1.075 55.052 56.100 0.044 0.000 0.889 285 R CB 1.487 31.821 30.300 0.056 0.000 1.241 285 R HN 0.492 nan 8.270 nan 0.000 0.463 286 M N 1.772 121.406 119.600 0.056 0.000 2.238 286 M HA 0.157 4.637 4.480 0.001 0.000 0.347 286 M C 0.602 176.961 176.300 0.100 0.000 1.173 286 M CA 0.754 56.079 55.300 0.042 0.000 1.147 286 M CB 1.386 33.965 32.600 -0.035 0.000 1.547 286 M HN 0.925 nan 8.290 nan 0.000 0.455 287 T N 1.467 116.093 114.554 0.120 0.000 3.028 287 T HA 0.312 4.663 4.350 0.001 0.000 0.250 287 T C -0.193 174.601 174.700 0.156 0.000 0.979 287 T CA -0.271 61.925 62.100 0.161 0.000 1.004 287 T CB 0.100 69.072 68.868 0.172 0.000 1.120 287 T HN 0.551 nan 8.240 nan 0.000 0.482 288 F N 2.385 122.237 119.950 -0.164 0.000 2.641 288 F HA 0.586 5.113 4.527 0.001 0.000 0.308 288 F C -1.652 173.953 175.800 -0.324 0.000 1.105 288 F CA -0.576 57.127 58.000 -0.495 0.000 0.964 288 F CB 1.918 40.495 39.000 -0.706 0.000 1.294 288 F HN 0.222 nan 8.300 nan 0.000 0.442 289 T N 1.312 115.093 114.554 -1.288 0.000 2.863 289 T HA 0.692 5.042 4.350 0.001 0.000 0.285 289 T C -0.228 173.535 174.700 -1.562 0.000 1.009 289 T CA -0.150 61.331 62.100 -1.031 0.000 0.989 289 T CB 1.442 70.067 68.868 -0.406 0.000 1.004 289 T HN 0.871 nan 8.240 nan 0.000 0.455 290 S N 1.711 116.802 115.700 -1.015 0.000 2.521 290 S HA 0.316 4.787 4.470 0.001 0.000 0.278 290 S C 1.252 175.660 174.600 -0.321 0.000 1.140 290 S CA -0.556 57.232 58.200 -0.685 0.000 1.028 290 S CB 0.281 63.038 63.200 -0.738 0.000 1.203 290 S HN 0.844 nan 8.310 nan 0.000 0.491 291 N N 0.179 118.784 118.700 -0.159 0.000 2.216 291 N HA -0.003 4.738 4.740 0.001 0.000 0.183 291 N C 0.957 176.442 175.510 -0.042 0.000 1.017 291 N CA 0.790 53.800 53.050 -0.067 0.000 0.861 291 N CB -0.104 38.377 38.487 -0.011 0.000 0.986 291 N HN 0.519 nan 8.380 nan 0.000 0.428 292 K N -0.010 120.376 120.400 -0.024 0.000 2.447 292 K HA 0.117 4.437 4.320 0.001 0.000 0.205 292 K C -0.661 175.952 176.600 0.023 0.000 1.059 292 K CA -0.217 56.077 56.287 0.013 0.000 1.065 292 K CB 1.163 33.687 32.500 0.041 0.000 0.885 292 K HN 0.093 nan 8.250 nan 0.000 0.545 293 S N -0.079 115.608 115.700 -0.021 0.000 2.564 293 S HA 0.639 5.109 4.470 0.001 0.000 0.274 293 S C -0.758 173.806 174.600 -0.060 0.000 1.124 293 S CA -0.964 57.245 58.200 0.015 0.000 0.869 293 S CB 1.801 65.059 63.200 0.097 0.000 1.105 293 S HN 0.007 nan 8.310 nan 0.000 0.472 294 M N 1.973 121.586 119.600 0.022 0.000 2.321 294 M HA 0.488 4.968 4.480 0.001 0.000 0.315 294 M C -0.625 175.732 176.300 0.096 0.000 1.052 294 M CA -0.274 55.014 55.300 -0.021 0.000 0.936 294 M CB 2.225 34.813 32.600 -0.020 0.000 1.639 294 M HN 0.833 nan 8.290 nan 0.000 0.433 295 E N 3.625 123.875 120.200 0.083 0.000 2.151 295 E HA 0.615 4.966 4.350 0.001 0.000 0.275 295 E C -1.635 175.081 176.600 0.193 0.000 0.936 295 E CA -0.455 56.056 56.400 0.186 0.000 0.777 295 E CB 1.286 31.097 29.700 0.185 0.000 1.108 295 E HN 0.612 nan 8.360 nan 0.000 0.401 296 I N 3.437 124.181 120.570 0.289 0.000 2.498 296 I HA 0.219 4.389 4.170 0.001 0.000 0.290 296 I C -0.213 176.112 176.117 0.346 0.000 1.032 296 I CA -0.657 60.794 61.300 0.252 0.000 1.073 296 I CB 1.988 40.091 38.000 0.171 0.000 1.251 296 I HN 0.499 nan 8.210 nan 0.000 0.426 297 E N 6.002 126.367 120.200 0.274 0.000 2.200 297 E HA 0.499 4.850 4.350 0.001 0.000 0.283 297 E C -1.550 175.081 176.600 0.052 0.000 1.015 297 E CA -0.528 55.969 56.400 0.162 0.000 0.819 297 E CB 1.457 31.259 29.700 0.169 0.000 1.081 297 E HN 0.372 nan 8.360 nan 0.000 0.397 298 V N 6.314 126.237 119.914 0.016 0.000 2.495 298 V HA 0.386 4.507 4.120 0.001 0.000 0.298 298 V C -0.161 175.907 176.094 -0.044 0.000 1.031 298 V CA -0.732 61.565 62.300 -0.004 0.000 0.871 298 V CB 1.365 33.199 31.823 0.019 0.000 0.988 298 V HN 0.641 nan 8.190 nan 0.000 0.432 299 L N 4.976 126.176 121.223 -0.039 0.000 2.346 299 L HA 0.741 5.081 4.340 0.001 0.000 0.276 299 L C -0.848 176.008 176.870 -0.023 0.000 1.006 299 L CA -0.918 53.900 54.840 -0.036 0.000 0.817 299 L CB 2.201 44.239 42.059 -0.035 0.000 1.272 299 L HN 0.354 nan 8.230 nan 0.000 0.421 300 V N 1.027 120.934 119.914 -0.012 0.000 2.448 300 V HA 0.484 4.605 4.120 0.001 0.000 0.295 300 V C -0.794 175.282 176.094 -0.031 0.000 1.025 300 V CA -0.684 61.610 62.300 -0.010 0.000 0.859 300 V CB 1.836 33.668 31.823 0.015 0.000 0.988 300 V HN 0.629 nan 8.190 nan 0.000 0.431 301 D N 2.708 123.067 120.400 -0.067 0.000 2.419 301 D HA 0.828 5.469 4.640 0.001 0.000 0.234 301 D C -0.412 175.761 176.300 -0.212 0.000 1.014 301 D CA -0.230 53.685 54.000 -0.142 0.000 0.919 301 D CB 2.539 43.278 40.800 -0.101 0.000 1.366 301 D HN 0.770 nan 8.370 nan 0.000 0.490 302 A N 1.229 123.795 122.820 -0.423 0.000 2.359 302 A HA 0.508 4.829 4.320 0.001 0.000 0.303 302 A C -1.304 176.089 177.584 -0.318 0.000 1.066 302 A CA -0.814 50.976 52.037 -0.413 0.000 0.730 302 A CB 1.161 19.793 19.000 -0.612 0.000 1.211 302 A HN 0.328 nan 8.150 nan 0.000 0.439 303 D N 3.601 123.929 120.400 -0.119 0.000 2.217 303 D HA 0.521 5.162 4.640 0.001 0.000 0.243 303 D C -2.607 173.707 176.300 0.024 0.000 1.054 303 D CA -1.057 52.927 54.000 -0.027 0.000 0.838 303 D CB 1.779 42.571 40.800 -0.014 0.000 1.162 303 D HN 0.208 nan 8.370 nan 0.000 0.472 304 P HA 0.012 nan 4.420 nan 0.000 0.274 304 P C 1.245 178.571 177.300 0.044 0.000 1.256 304 P CA -0.524 62.623 63.100 0.078 0.000 0.795 304 P CB 0.812 32.573 31.700 0.103 0.000 1.038 305 V N -1.550 118.385 119.914 0.035 0.000 2.535 305 V HA -0.013 4.107 4.120 0.001 0.000 0.246 305 V C 0.905 177.013 176.094 0.022 0.000 1.045 305 V CA 1.173 63.486 62.300 0.021 0.000 1.058 305 V CB -0.904 30.927 31.823 0.013 0.000 0.689 305 V HN 0.168 nan 8.190 nan 0.000 0.461 306 V N 2.624 122.554 119.914 0.028 0.000 2.096 306 V HA 0.400 4.521 4.120 0.001 0.000 0.259 306 V C 0.882 176.993 176.094 0.029 0.000 1.420 306 V CA 0.070 62.384 62.300 0.025 0.000 1.336 306 V CB -1.382 30.455 31.823 0.023 0.000 1.394 306 V HN 0.673 nan 8.190 nan 0.000 0.494 312 R N 1.732 122.305 120.500 0.121 0.000 2.537 312 R HA 0.373 4.714 4.340 0.001 0.000 0.281 312 R C -0.331 176.059 176.300 0.151 0.000 0.988 312 R CA 0.754 56.903 56.100 0.082 0.000 1.077 312 R CB -0.187 30.123 30.300 0.016 0.000 0.932 312 R HN 1.112 nan 8.270 nan 0.000 0.409 313 Y N 0.699 121.009 120.300 0.017 0.000 2.588 313 Y HA 0.443 4.994 4.550 0.001 0.000 0.343 313 Y C -1.111 174.799 175.900 0.018 0.000 1.065 313 Y CA -1.838 56.270 58.100 0.013 0.000 1.038 313 Y CB 0.679 39.149 38.460 0.018 0.000 1.297 313 Y HN 0.566 nan 8.280 nan 0.000 0.467 314 R N 1.719 122.293 120.500 0.123 0.000 2.316 314 R HA 0.647 4.988 4.340 0.001 0.000 0.314 314 R C -0.129 176.290 176.300 0.199 0.000 1.069 314 R CA 0.728 56.861 56.100 0.054 0.000 0.959 314 R CB 0.733 31.012 30.300 -0.035 0.000 0.987 314 R HN 0.964 nan 8.270 nan 0.000 0.446 315 A N 3.344 126.251 122.820 0.144 0.000 2.013 315 A HA 0.609 4.930 4.320 0.001 0.000 0.204 315 A C 0.175 177.907 177.584 0.247 0.000 1.262 315 A CA 0.742 52.924 52.037 0.241 0.000 0.800 315 A CB 0.131 19.201 19.000 0.116 0.000 0.909 315 A HN 0.796 nan 8.150 nan 0.000 0.472 316 A N -0.984 121.936 122.820 0.168 0.000 2.610 316 A HA 0.717 5.038 4.320 0.001 0.000 0.291 316 A C -0.586 176.985 177.584 -0.021 0.000 1.086 316 A CA 0.208 52.219 52.037 -0.044 0.000 0.677 316 A CB 0.696 19.574 19.000 -0.203 0.000 1.278 316 A HN 1.401 nan 8.150 nan 0.000 0.414 317 S N -0.917 114.678 115.700 -0.175 0.000 2.565 317 S HA 0.993 5.464 4.470 0.001 0.000 0.269 317 S C -0.630 173.824 174.600 -0.243 0.000 1.153 317 S CA -0.099 58.019 58.200 -0.137 0.000 0.835 317 S CB 1.232 64.417 63.200 -0.025 0.000 1.122 317 S HN 2.663 nan 8.310 nan 0.000 0.462 318 A N 0.473 123.134 122.820 -0.266 0.000 2.597 318 A HA 0.726 5.046 4.320 0.001 0.000 0.292 318 A C -2.219 175.167 177.584 -0.330 0.000 1.057 318 A CA -0.809 51.067 52.037 -0.268 0.000 0.674 318 A CB 0.646 19.567 19.000 -0.132 0.000 1.278 318 A HN 0.803 nan 8.150 nan 0.000 0.416 319 F N 0.821 120.768 119.950 -0.004 0.000 2.375 319 F HA 0.611 5.139 4.527 0.001 0.000 0.361 319 F C -0.354 175.454 175.800 0.014 0.000 1.117 319 F CA -0.403 57.636 58.000 0.065 0.000 1.037 319 F CB 1.121 40.135 39.000 0.023 0.000 1.192 319 F HN 0.427 nan 8.300 nan 0.000 0.452 320 F N 1.286 121.370 119.950 0.224 0.000 2.385 320 F HA 0.494 5.021 4.527 0.001 0.000 0.336 320 F C 0.619 176.538 175.800 0.199 0.000 1.100 320 F CA -0.340 57.766 58.000 0.178 0.000 1.116 320 F CB 1.478 40.637 39.000 0.265 0.000 1.166 320 F HN 0.218 nan 8.300 nan 0.000 0.511 321 T N 2.776 117.458 114.554 0.213 0.000 2.809 321 T HA 0.421 4.771 4.350 0.001 0.000 0.284 321 T C -1.207 173.526 174.700 0.056 0.000 0.992 321 T CA -0.527 61.676 62.100 0.172 0.000 0.957 321 T CB 0.422 69.352 68.868 0.103 0.000 0.942 321 T HN 0.255 nan 8.240 nan 0.000 0.439 322 Y N 1.181 121.553 120.300 0.120 0.000 2.587 322 Y HA 0.737 5.287 4.550 0.001 0.000 0.337 322 Y C -0.070 175.871 175.900 0.069 0.000 1.065 322 Y CA -0.916 57.242 58.100 0.096 0.000 1.126 322 Y CB 1.751 40.261 38.460 0.084 0.000 1.279 322 Y HN 0.328 nan 8.280 nan 0.000 0.489 323 V N 1.133 121.185 119.914 0.230 0.000 2.789 323 V HA 0.382 4.502 4.120 0.001 0.000 0.311 323 V C -0.766 175.415 176.094 0.145 0.000 1.073 323 V CA -0.906 61.480 62.300 0.143 0.000 0.921 323 V CB 2.218 34.095 31.823 0.091 0.000 1.009 323 V HN 0.743 nan 8.190 nan 0.000 0.426 324 S N 5.017 120.781 115.700 0.107 0.000 2.499 324 S HA 0.761 5.232 4.470 0.001 0.000 0.279 324 S C -0.987 173.654 174.600 0.068 0.000 1.219 324 S CA -0.379 57.874 58.200 0.089 0.000 1.062 324 S CB 0.383 63.628 63.200 0.075 0.000 0.978 324 S HN 0.430 nan 8.310 nan 0.000 0.489 325 L N 4.233 125.494 121.223 0.063 0.000 2.346 325 L HA 0.541 4.882 4.340 0.001 0.000 0.274 325 L C 0.654 177.547 176.870 0.038 0.000 1.007 325 L CA -0.456 54.413 54.840 0.049 0.000 0.818 325 L CB 1.986 44.075 42.059 0.051 0.000 1.284 325 L HN 0.821 nan 8.230 nan 0.000 0.424 326 S N 0.459 116.178 115.700 0.030 0.000 2.641 326 S HA 0.157 4.628 4.470 0.001 0.000 0.261 326 S C 0.856 175.470 174.600 0.023 0.000 1.257 326 S CA -0.321 57.893 58.200 0.024 0.000 0.983 326 S CB 0.527 63.739 63.200 0.019 0.000 0.990 326 S HN 0.696 nan 8.310 nan 0.000 0.572 327 Q N 0.652 120.463 119.800 0.019 0.000 2.124 327 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 327 Q C 2.241 178.251 176.000 0.017 0.000 0.977 327 Q CA 1.862 57.676 55.803 0.017 0.000 0.850 327 Q CB -0.247 28.499 28.738 0.014 0.000 0.901 327 Q HN 0.952 nan 8.270 nan 0.000 0.429 328 E N -1.609 118.600 120.200 0.016 0.000 2.268 328 E HA -0.085 4.265 4.350 0.001 0.000 0.195 328 E C 0.959 177.570 176.600 0.017 0.000 0.995 328 E CA 0.912 57.321 56.400 0.015 0.000 0.836 328 E CB 0.050 29.758 29.700 0.013 0.000 0.763 328 E HN 0.367 nan 8.360 nan 0.000 0.491 329 G N 0.818 109.630 108.800 0.021 0.000 2.148 329 G HA2 -0.175 3.785 3.960 0.001 0.000 0.203 329 G HA3 -0.175 3.785 3.960 0.001 0.000 0.203 329 G C -0.001 174.913 174.900 0.025 0.000 0.993 329 G CA -0.191 44.923 45.100 0.024 0.000 0.661 329 G HN 0.047 nan 8.290 nan 0.000 0.518 330 R N 0.693 121.206 120.500 0.023 0.000 2.500 330 R HA 0.638 4.979 4.340 0.001 0.000 0.275 330 R C 0.534 176.851 176.300 0.028 0.000 1.051 330 R CA -0.419 55.695 56.100 0.023 0.000 1.088 330 R CB 1.142 31.453 30.300 0.019 0.000 1.063 330 R HN 0.217 nan 8.270 nan 0.000 0.511 331 S N 1.625 117.343 115.700 0.030 0.000 2.523 331 S HA 0.342 4.813 4.470 0.001 0.000 0.275 331 S C -0.537 174.082 174.600 0.032 0.000 1.281 331 S CA -0.513 57.709 58.200 0.035 0.000 1.050 331 S CB 0.208 63.431 63.200 0.038 0.000 0.937 331 S HN 0.211 nan 8.310 nan 0.000 0.492 332 L N 6.491 127.734 121.223 0.035 0.000 2.331 332 L HA 0.629 4.969 4.340 0.001 0.000 0.275 332 L C -2.012 174.874 176.870 0.026 0.000 1.022 332 L CA -2.254 52.602 54.840 0.028 0.000 0.812 332 L CB 1.181 43.257 42.059 0.027 0.000 1.257 332 L HN 0.479 nan 8.230 nan 0.000 0.435 333 P HA 0.057 nan 4.420 nan 0.000 0.267 333 P C -0.710 176.599 177.300 0.015 0.000 1.200 333 P CA -0.002 63.105 63.100 0.012 0.000 0.772 333 P CB 0.726 32.429 31.700 0.006 0.000 0.855 334 V N 5.339 125.262 119.914 0.014 0.000 2.513 334 V HA 0.295 4.416 4.120 0.001 0.000 0.299 334 V C -2.059 174.060 176.094 0.041 0.000 1.035 334 V CA -2.147 60.176 62.300 0.038 0.000 0.889 334 V CB 1.422 33.269 31.823 0.039 0.000 0.988 334 V HN 0.505 nan 8.190 nan 0.000 0.440 335 P HA 0.065 nan 4.420 nan 0.000 0.262 335 P C -0.591 176.793 177.300 0.141 0.000 1.182 335 P CA -0.050 63.051 63.100 0.001 0.000 0.761 335 P CB 0.233 31.807 31.700 -0.210 0.000 0.795 336 Q N 1.821 121.653 119.800 0.054 0.000 2.352 336 Q HA 0.174 4.514 4.340 0.001 0.000 0.260 336 Q C -0.156 175.923 176.000 0.132 0.000 0.976 336 Q CA -0.379 55.462 55.803 0.064 0.000 0.881 336 Q CB 0.455 29.198 28.738 0.008 0.000 1.235 336 Q HN 0.370 nan 8.270 nan 0.000 0.419 337 L N 3.146 124.454 121.223 0.142 0.000 2.290 337 L HA 0.247 4.588 4.340 0.001 0.000 0.284 337 L C -0.660 176.243 176.870 0.056 0.000 1.078 337 L CA -0.398 54.541 54.840 0.166 0.000 0.815 337 L CB 1.004 43.162 42.059 0.164 0.000 1.162 337 L HN 0.385 nan 8.230 nan 0.000 0.435 338 V N 4.474 124.396 119.914 0.014 0.000 2.313 338 V HA 0.635 4.755 4.120 0.001 0.000 0.278 338 V C -2.428 173.631 176.094 -0.059 0.000 1.017 338 V CA -1.888 60.366 62.300 -0.077 0.000 0.823 338 V CB 0.491 32.272 31.823 -0.069 0.000 1.010 338 V HN 0.706 nan 8.190 nan 0.000 0.443 339 P HA 0.418 nan 4.420 nan 0.000 0.272 339 P C 0.164 177.435 177.300 -0.048 0.000 1.223 339 P CA -0.097 62.971 63.100 -0.053 0.000 0.784 339 P CB 1.342 32.985 31.700 -0.095 0.000 0.923 340 E N -0.856 119.338 120.200 -0.010 0.000 2.564 340 E HA 0.030 4.381 4.350 0.001 0.000 0.203 340 E C 0.522 177.123 176.600 0.000 0.000 0.867 340 E CA 0.270 56.665 56.400 -0.009 0.000 1.250 340 E CB 0.052 29.753 29.700 0.002 0.000 1.215 340 E HN 0.575 nan 8.360 nan 0.000 0.566 341 T N -0.500 114.063 114.554 0.015 0.000 2.770 341 T HA 0.137 4.487 4.350 0.001 0.000 0.281 341 T C 1.163 175.876 174.700 0.022 0.000 0.981 341 T CA -0.599 61.512 62.100 0.019 0.000 0.955 341 T CB 1.053 69.937 68.868 0.026 0.000 1.060 341 T HN -0.177 nan 8.240 nan 0.000 0.531 342 E N 0.895 121.109 120.200 0.023 0.000 2.017 342 E HA -0.147 4.204 4.350 0.001 0.000 0.193 342 E C 1.822 178.446 176.600 0.040 0.000 0.997 342 E CA 1.600 58.016 56.400 0.026 0.000 0.804 342 E CB -0.567 29.147 29.700 0.024 0.000 0.757 342 E HN 0.690 nan 8.360 nan 0.000 0.448 343 D N 0.939 121.366 120.400 0.045 0.000 2.178 343 D HA -0.116 4.525 4.640 0.001 0.000 0.201 343 D C 1.822 178.171 176.300 0.082 0.000 0.980 343 D CA 0.818 54.854 54.000 0.059 0.000 0.842 343 D CB -0.284 40.549 40.800 0.055 0.000 0.948 343 D HN 0.333 nan 8.370 nan 0.000 0.472 344 E N 0.440 120.687 120.200 0.078 0.000 2.106 344 E HA -0.117 4.233 4.350 0.001 0.000 0.192 344 E C 1.885 178.566 176.600 0.134 0.000 0.984 344 E CA 0.752 57.215 56.400 0.106 0.000 0.806 344 E CB 0.074 29.822 29.700 0.079 0.000 0.750 344 E HN 0.261 nan 8.360 nan 0.000 0.458 345 K N 0.811 121.261 120.400 0.084 0.000 2.103 345 K HA -0.113 4.208 4.320 0.001 0.000 0.204 345 K C 2.142 178.825 176.600 0.139 0.000 1.052 345 K CA 0.829 57.165 56.287 0.082 0.000 0.945 345 K CB 0.019 32.533 32.500 0.023 0.000 0.722 345 K HN -0.075 nan 8.250 nan 0.000 0.443 346 K N 1.305 121.768 120.400 0.105 0.000 2.001 346 K HA -0.117 4.203 4.320 0.001 0.000 0.208 346 K C 2.111 178.776 176.600 0.109 0.000 1.048 346 K CA 1.230 57.572 56.287 0.092 0.000 0.932 346 K CB 0.079 32.619 32.500 0.066 0.000 0.715 346 K HN -0.017 nan 8.250 nan 0.000 0.437 347 R N -0.531 120.045 120.500 0.127 0.000 2.096 347 R HA -0.140 4.201 4.340 0.001 0.000 0.235 347 R C 2.270 178.650 176.300 0.133 0.000 1.127 347 R CA 1.555 57.728 56.100 0.123 0.000 0.968 347 R CB -0.364 30.024 30.300 0.147 0.000 0.861 347 R HN 0.249 nan 8.270 nan 0.000 0.440 348 F N 1.845 121.837 119.950 0.070 0.000 2.134 348 F HA -0.210 4.318 4.527 0.001 0.000 0.299 348 F C 2.347 178.181 175.800 0.057 0.000 1.097 348 F CA 1.673 59.749 58.000 0.126 0.000 1.264 348 F CB -0.024 39.056 39.000 0.133 0.000 1.001 348 F HN -0.084 nan 8.300 nan 0.000 0.479 349 E N 0.695 121.048 120.200 0.255 0.000 2.031 349 E HA -0.213 4.138 4.350 0.001 0.000 0.193 349 E C 2.047 178.595 176.600 -0.086 0.000 0.994 349 E CA 1.964 58.428 56.400 0.107 0.000 0.800 349 E CB -0.306 29.455 29.700 0.102 0.000 0.752 349 E HN 0.545 nan 8.360 nan 0.000 0.447 350 E N -0.776 119.373 120.200 -0.085 0.000 2.118 350 E HA -0.153 4.197 4.350 0.001 0.000 0.195 350 E C 2.042 178.446 176.600 -0.327 0.000 0.992 350 E CA 0.949 57.254 56.400 -0.159 0.000 0.804 350 E CB -0.339 29.300 29.700 -0.100 0.000 0.741 350 E HN 0.411 nan 8.360 nan 0.000 0.458 351 G N 1.741 110.291 108.800 -0.415 0.000 2.421 351 G HA2 -0.328 3.632 3.960 0.001 0.000 0.216 351 G HA3 -0.328 3.632 3.960 0.001 0.000 0.216 351 G C 1.461 175.662 174.900 -1.165 0.000 1.171 351 G CA 0.916 45.605 45.100 -0.685 0.000 0.775 351 G HN 0.134 nan 8.290 nan 0.000 0.543 352 K N 0.367 119.948 120.400 -1.365 0.000 2.074 352 K HA -0.089 4.231 4.320 0.001 0.000 0.209 352 K C 2.602 178.913 176.600 -0.482 0.000 1.048 352 K CA 1.607 57.217 56.287 -1.128 0.000 0.926 352 K CB -0.678 31.556 32.500 -0.442 0.000 0.713 352 K HN 0.243 nan 8.250 nan 0.000 0.444 353 G N 1.010 109.601 108.800 -0.347 0.000 2.480 353 G HA2 -0.281 3.680 3.960 0.001 0.000 0.216 353 G HA3 -0.281 3.680 3.960 0.001 0.000 0.216 353 G C 1.456 176.225 174.900 -0.217 0.000 1.200 353 G CA 0.906 45.879 45.100 -0.213 0.000 0.782 353 G HN 0.327 nan 8.290 nan 0.000 0.554 354 R N -1.055 119.276 120.500 -0.282 0.000 2.120 354 R HA -0.092 4.249 4.340 0.001 0.000 0.234 354 R C 2.312 178.501 176.300 -0.185 0.000 1.123 354 R CA 1.297 57.251 56.100 -0.244 0.000 0.975 354 R CB -0.492 29.603 30.300 -0.341 0.000 0.866 354 R HN 0.548 nan 8.270 nan 0.000 0.446 355 Y N 1.530 121.614 120.300 -0.359 0.000 2.163 355 Y HA -0.163 4.387 4.550 0.001 0.000 0.288 355 Y C 1.908 177.721 175.900 -0.145 0.000 1.136 355 Y CA 1.397 59.355 58.100 -0.238 0.000 1.147 355 Y CB -0.311 37.967 38.460 -0.304 0.000 0.987 355 Y HN -0.091 nan 8.280 nan 0.000 0.509 356 L N 0.006 121.107 121.223 -0.203 0.000 2.012 356 L HA -0.294 4.047 4.340 0.001 0.000 0.210 356 L C 2.600 179.340 176.870 -0.216 0.000 1.073 356 L CA 1.902 56.608 54.840 -0.224 0.000 0.748 356 L CB -0.776 41.230 42.059 -0.088 0.000 0.891 356 L HN 0.271 nan 8.230 nan 0.000 0.431 357 Q N -0.654 119.047 119.800 -0.166 0.000 2.096 357 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 357 Q C 2.331 178.243 176.000 -0.146 0.000 0.982 357 Q CA 1.751 57.474 55.803 -0.133 0.000 0.850 357 Q CB -0.142 28.531 28.738 -0.109 0.000 0.901 357 Q HN 0.493 nan 8.270 nan 0.000 0.422 358 M N 0.007 119.501 119.600 -0.177 0.000 2.159 358 M HA -0.186 4.294 4.480 0.001 0.000 0.263 358 M C 1.952 178.141 176.300 -0.185 0.000 1.063 358 M CA 1.228 56.432 55.300 -0.161 0.000 1.110 358 M CB -0.030 32.481 32.600 -0.147 0.000 1.374 358 M HN -0.002 nan 8.290 nan 0.000 0.411 359 K N 0.161 120.394 120.400 -0.278 0.000 2.097 359 K HA -0.087 4.234 4.320 0.001 0.000 0.206 359 K C 2.043 178.554 176.600 -0.149 0.000 1.049 359 K CA 1.533 57.675 56.287 -0.242 0.000 0.933 359 K CB -0.372 31.924 32.500 -0.340 0.000 0.717 359 K HN 0.331 nan 8.250 nan 0.000 0.442 360 A N 1.925 124.663 122.820 -0.136 0.000 1.873 360 A HA -0.206 4.114 4.320 0.001 0.000 0.215 360 A C 2.467 180.005 177.584 -0.076 0.000 1.186 360 A CA 2.759 54.741 52.037 -0.091 0.000 0.616 360 A CB -0.755 18.196 19.000 -0.082 0.000 0.823 360 A HN 0.336 nan 8.150 nan 0.000 0.442 361 K N 0.397 120.749 120.400 -0.080 0.000 1.988 361 K HA -0.130 4.190 4.320 0.001 0.000 0.221 361 K C 1.266 177.832 176.600 -0.057 0.000 1.053 361 K CA 1.592 57.840 56.287 -0.064 0.000 0.959 361 K CB -0.803 31.657 32.500 -0.066 0.000 0.728 361 K HN 0.497 nan 8.250 nan 0.000 0.447 362 R N 1.718 122.179 120.500 -0.065 0.000 2.316 362 R HA 0.113 4.454 4.340 0.001 0.000 0.314 362 R C 0.267 176.535 176.300 -0.054 0.000 1.069 362 R CA -0.508 55.559 56.100 -0.054 0.000 0.959 362 R CB 0.913 31.180 30.300 -0.054 0.000 0.987 362 R HN 0.542 nan 8.270 nan 0.000 0.446 363 Q N 0.000 119.776 119.800 -0.041 0.000 2.315 363 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 363 Q CA 0.000 55.781 55.803 -0.036 0.000 1.022 363 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 363 Q HN 0.000 nan 8.270 nan 0.000 0.481