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 1ekj_1_H DATA FIRST_RESID 119 DATA SEQUENCE SEASERIKTG FLHFKKEKYD KNPALYGELA KGQSPPFMVF ACSDSRVCPS DATA SEQUENCE HVLDFQPGEA FVVRNVANLV PPYDQAKYAG TGAAIEYAVL HLKVSNIVVI DATA SEQUENCE GHSACGGIKG LLSFPFDGTY STDFIEEWVK IGLPAKAKVK AQHGDAPFAE DATA SEQUENCE LCTHCEKEAV NASLGNLLTY PFVREGLVNK TLALKGGYYD FVKGSFELWG DATA SEQUENCE LEFGLSSTFS V 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 119 S HA 0.000 nan 4.470 nan 0.000 0.327 119 S C 0.000 174.598 174.600 -0.004 0.000 1.055 119 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 119 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 120 E N 1.304 121.501 120.200 -0.004 0.000 2.051 120 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 120 E C 1.979 178.577 176.600 -0.004 0.000 0.991 120 E CA 1.391 57.790 56.400 -0.003 0.000 0.799 120 E CB -0.370 29.328 29.700 -0.004 0.000 0.748 120 E HN 0.522 nan 8.360 nan 0.000 0.449 121 A N 0.545 123.360 122.820 -0.007 0.000 1.883 121 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 121 A C 2.393 179.972 177.584 -0.009 0.000 1.186 121 A CA 2.048 54.079 52.037 -0.009 0.000 0.624 121 A CB -0.709 18.283 19.000 -0.013 0.000 0.822 121 A HN 0.303 nan 8.150 nan 0.000 0.444 122 S N -0.595 115.099 115.700 -0.009 0.000 2.368 122 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 122 S C 1.986 176.586 174.600 0.000 0.000 1.030 122 S CA 1.518 59.712 58.200 -0.010 0.000 0.999 122 S CB -0.320 62.873 63.200 -0.012 0.000 0.844 122 S HN 0.596 nan 8.310 nan 0.000 0.459 123 E N 1.424 121.626 120.200 0.004 0.000 2.077 123 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 123 E C 2.154 178.766 176.600 0.020 0.000 0.989 123 E CA 0.787 57.194 56.400 0.013 0.000 0.800 123 E CB -0.211 29.494 29.700 0.010 0.000 0.746 123 E HN 0.091 nan 8.360 nan 0.000 0.452 124 R N 0.492 120.999 120.500 0.012 0.000 2.081 124 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 124 R C 2.327 178.641 176.300 0.024 0.000 1.131 124 R CA 1.196 57.304 56.100 0.013 0.000 0.960 124 R CB -0.735 29.566 30.300 0.001 0.000 0.856 124 R HN 0.303 nan 8.270 nan 0.000 0.436 125 I N 0.730 121.312 120.570 0.019 0.000 2.315 125 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 125 I C 2.127 178.287 176.117 0.070 0.000 1.117 125 I CA 1.097 62.413 61.300 0.027 0.000 1.404 125 I CB -0.148 37.848 38.000 -0.006 0.000 1.071 125 I HN 0.029 nan 8.210 nan 0.000 0.419 126 K N 0.618 121.055 120.400 0.061 0.000 2.002 126 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 126 K C 2.107 178.789 176.600 0.137 0.000 1.048 126 K CA 1.755 58.100 56.287 0.096 0.000 0.930 126 K CB -0.847 31.688 32.500 0.058 0.000 0.714 126 K HN 0.167 nan 8.250 nan 0.000 0.438 127 T N -0.139 114.472 114.554 0.095 0.000 2.684 127 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 127 T C 1.842 176.622 174.700 0.133 0.000 1.036 127 T CA 1.661 63.820 62.100 0.099 0.000 1.148 127 T CB -0.893 68.015 68.868 0.066 0.000 0.863 127 T HN 0.475 nan 8.240 nan 0.000 0.436 128 G N 0.746 109.613 108.800 0.112 0.000 2.513 128 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 128 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 128 G C 1.380 176.404 174.900 0.207 0.000 1.160 128 G CA 0.929 46.096 45.100 0.111 0.000 0.767 128 G HN 0.497 nan 8.290 nan 0.000 0.571 129 F N 1.043 121.047 119.950 0.090 0.000 2.206 129 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 129 F C 2.448 178.369 175.800 0.201 0.000 1.090 129 F CA 0.798 58.886 58.000 0.145 0.000 1.323 129 F CB -0.159 38.878 39.000 0.061 0.000 1.028 129 F HN 0.041 nan 8.300 nan 0.000 0.492 130 L N -0.350 120.941 121.223 0.114 0.000 2.017 130 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 130 L C 2.746 179.588 176.870 -0.047 0.000 1.073 130 L CA 1.822 56.650 54.840 -0.019 0.000 0.745 130 L CB -1.224 40.877 42.059 0.069 0.000 0.894 130 L HN 0.281 nan 8.230 nan 0.000 0.432 131 H N 0.023 119.077 119.070 -0.027 0.000 2.422 131 H HA -0.272 4.284 4.556 -0.000 0.000 0.298 131 H C 1.990 177.301 175.328 -0.029 0.000 1.098 131 H CA 1.924 57.961 56.048 -0.019 0.000 1.315 131 H CB -0.145 29.633 29.762 0.026 0.000 1.382 131 H HN 0.391 nan 8.280 nan 0.000 0.523 132 F N 1.076 121.069 119.950 0.071 0.000 2.512 132 F HA 0.098 4.625 4.527 -0.000 0.000 0.296 132 F C 2.201 177.855 175.800 -0.243 0.000 1.110 132 F CA 0.442 58.432 58.000 -0.017 0.000 1.446 132 F CB -0.081 38.886 39.000 -0.056 0.000 1.092 132 F HN -0.111 nan 8.300 nan 0.000 0.554 133 K N 1.933 121.974 120.400 -0.598 0.000 2.001 133 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 133 K C 1.916 178.243 176.600 -0.456 0.000 1.048 133 K CA 2.183 58.052 56.287 -0.697 0.000 0.932 133 K CB -0.421 31.725 32.500 -0.591 0.000 0.715 133 K HN 0.524 nan 8.250 nan 0.000 0.437 134 K N 0.357 120.557 120.400 -0.333 0.000 1.986 134 K HA -0.025 4.295 4.320 -0.000 0.000 0.215 134 K C 1.748 178.183 176.600 -0.274 0.000 1.033 134 K CA 0.677 56.813 56.287 -0.251 0.000 0.962 134 K CB -0.663 31.713 32.500 -0.206 0.000 0.755 134 K HN -0.176 nan 8.250 nan 0.000 0.444 135 E N 1.052 121.071 120.200 -0.302 0.000 2.245 135 E HA -0.301 4.049 4.350 -0.000 0.000 0.217 135 E C 1.895 178.382 176.600 -0.188 0.000 1.069 135 E CA 2.015 58.261 56.400 -0.256 0.000 0.877 135 E CB -0.137 29.339 29.700 -0.373 0.000 0.757 135 E HN 0.535 nan 8.360 nan 0.000 0.464 136 K N -1.622 118.604 120.400 -0.289 0.000 2.353 136 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 136 K C 2.196 178.572 176.600 -0.374 0.000 1.191 136 K CA -0.022 56.113 56.287 -0.252 0.000 0.897 136 K CB -0.075 32.348 32.500 -0.127 0.000 1.283 136 K HN -0.005 nan 8.250 nan 0.000 0.477 137 Y N 2.247 121.986 120.300 -0.935 0.000 2.163 137 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 137 Y C 1.479 177.094 175.900 -0.474 0.000 1.136 137 Y CA 2.030 59.549 58.100 -0.969 0.000 1.147 137 Y CB 0.172 37.960 38.460 -1.120 0.000 0.987 137 Y HN 0.158 nan 8.280 nan 0.000 0.509 138 D N -0.194 120.090 120.400 -0.192 0.000 2.347 138 D HA -0.056 4.584 4.640 -0.000 0.000 0.215 138 D C 0.868 177.092 176.300 -0.127 0.000 0.976 138 D CA 1.005 54.937 54.000 -0.114 0.000 0.884 138 D CB -0.072 40.678 40.800 -0.083 0.000 0.915 138 D HN 0.377 nan 8.370 nan 0.000 0.526 139 K N 0.538 120.853 120.400 -0.142 0.000 2.570 139 K HA 0.173 4.493 4.320 -0.000 0.000 0.210 139 K C 0.419 176.978 176.600 -0.068 0.000 1.048 139 K CA -0.046 56.185 56.287 -0.094 0.000 1.167 139 K CB 0.578 33.025 32.500 -0.088 0.000 0.892 139 K HN -0.092 nan 8.250 nan 0.000 0.480 140 N N 0.642 119.294 118.700 -0.080 0.000 2.471 140 N HA 0.026 4.766 4.740 -0.000 0.000 0.264 140 N C -2.280 173.211 175.510 -0.033 0.000 1.493 140 N CA -0.496 52.540 53.050 -0.024 0.000 0.932 140 N CB 0.949 39.480 38.487 0.074 0.000 1.405 140 N HN -0.012 nan 8.380 nan 0.000 0.505 141 P HA -0.192 nan 4.420 nan 0.000 0.218 141 P C 1.204 178.475 177.300 -0.049 0.000 1.147 141 P CA 1.125 64.174 63.100 -0.085 0.000 0.827 141 P CB 0.363 32.028 31.700 -0.059 0.000 0.778 142 A N -0.303 122.491 122.820 -0.043 0.000 1.873 142 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 142 A C 2.247 179.792 177.584 -0.066 0.000 1.186 142 A CA 1.435 53.446 52.037 -0.043 0.000 0.616 142 A CB -1.491 17.486 19.000 -0.039 0.000 0.823 142 A HN 0.197 nan 8.150 nan 0.000 0.442 143 L N -1.200 119.964 121.223 -0.098 0.000 1.961 143 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 143 L C 2.334 179.030 176.870 -0.290 0.000 1.072 143 L CA 2.068 56.776 54.840 -0.219 0.000 0.749 143 L CB -1.153 40.714 42.059 -0.321 0.000 0.889 143 L HN 0.459 nan 8.230 nan 0.000 0.432 144 Y N 0.086 120.287 120.300 -0.166 0.000 2.333 144 Y HA -0.049 4.501 4.550 -0.000 0.000 0.290 144 Y C 2.481 178.338 175.900 -0.073 0.000 1.144 144 Y CA 1.199 59.209 58.100 -0.151 0.000 1.228 144 Y CB -1.183 37.018 38.460 -0.431 0.000 0.985 144 Y HN 0.316 nan 8.280 nan 0.000 0.542 145 G N -0.262 108.557 108.800 0.030 0.000 2.450 145 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 145 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 145 G C 1.643 176.558 174.900 0.025 0.000 1.130 145 G CA 0.920 46.042 45.100 0.036 0.000 0.760 145 G HN 0.258 nan 8.290 nan 0.000 0.557 146 E N 0.335 120.528 120.200 -0.011 0.000 2.033 146 E HA 0.029 4.379 4.350 -0.000 0.000 0.189 146 E C 2.775 179.372 176.600 -0.005 0.000 0.979 146 E CA 0.317 56.706 56.400 -0.018 0.000 0.802 146 E CB -0.416 29.255 29.700 -0.047 0.000 0.763 146 E HN 0.419 nan 8.360 nan 0.000 0.449 147 L N 0.859 122.067 121.223 -0.025 0.000 2.129 147 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 147 L C 2.471 179.384 176.870 0.071 0.000 1.087 147 L CA 1.230 56.076 54.840 0.009 0.000 0.757 147 L CB -0.575 41.475 42.059 -0.015 0.000 0.896 147 L HN 0.055 nan 8.230 nan 0.000 0.434 148 A N -0.218 122.661 122.820 0.098 0.000 2.070 148 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 148 A C 2.271 179.899 177.584 0.074 0.000 1.159 148 A CA 1.268 53.372 52.037 0.112 0.000 0.656 148 A CB -0.240 18.835 19.000 0.125 0.000 0.800 148 A HN 0.267 nan 8.150 nan 0.000 0.453 149 K N -0.665 119.766 120.400 0.051 0.000 2.057 149 K HA 0.131 4.451 4.320 -0.000 0.000 0.206 149 K C 1.150 177.773 176.600 0.037 0.000 1.050 149 K CA 1.161 57.470 56.287 0.036 0.000 0.935 149 K CB -0.625 31.887 32.500 0.020 0.000 0.715 149 K HN 0.611 nan 8.250 nan 0.000 0.439 150 G N 0.391 109.215 108.800 0.039 0.000 2.327 150 G HA2 0.181 4.141 3.960 -0.000 0.000 0.291 150 G HA3 0.181 4.141 3.960 -0.000 0.000 0.291 150 G C -1.961 172.963 174.900 0.039 0.000 1.290 150 G CA -0.688 44.438 45.100 0.043 0.000 0.857 150 G HN 0.160 nan 8.290 nan 0.000 0.520 151 Q N -1.693 118.131 119.800 0.039 0.000 2.397 151 Q HA 0.736 5.076 4.340 -0.000 0.000 0.275 151 Q C -0.821 175.178 176.000 -0.000 0.000 1.090 151 Q CA -0.539 55.285 55.803 0.034 0.000 0.809 151 Q CB 2.232 31.017 28.738 0.077 0.000 1.362 151 Q HN 1.299 nan 8.270 nan 0.000 0.431 152 S N 0.342 116.034 115.700 -0.013 0.000 2.407 152 S HA 0.364 4.834 4.470 -0.000 0.000 0.166 152 S C -2.489 172.086 174.600 -0.041 0.000 1.445 152 S CA -0.937 57.237 58.200 -0.043 0.000 1.260 152 S CB 0.262 63.435 63.200 -0.045 0.000 1.401 152 S HN 0.663 nan 8.310 nan 0.000 0.379 153 P HA 0.286 nan 4.420 nan 0.000 0.271 153 P C -2.246 175.011 177.300 -0.071 0.000 1.220 153 P CA -0.987 62.106 63.100 -0.012 0.000 0.768 153 P CB 1.058 32.783 31.700 0.041 0.000 0.848 154 P HA 0.098 nan 4.420 nan 0.000 0.240 154 P C -0.162 176.841 177.300 -0.494 0.000 1.190 154 P CA 0.603 63.517 63.100 -0.310 0.000 0.781 154 P CB 0.240 31.706 31.700 -0.391 0.000 0.931 155 F N 0.112 119.997 119.950 -0.108 0.000 2.492 155 F HA 0.551 5.078 4.527 -0.000 0.000 0.327 155 F C 0.658 176.413 175.800 -0.076 0.000 1.079 155 F CA -1.205 56.724 58.000 -0.118 0.000 0.967 155 F CB 1.862 40.693 39.000 -0.282 0.000 1.169 155 F HN -0.323 nan 8.300 nan 0.000 0.472 156 M N 3.728 123.448 119.600 0.201 0.000 2.253 156 M HA 0.743 5.223 4.480 -0.000 0.000 0.314 156 M C -2.180 174.223 176.300 0.172 0.000 1.019 156 M CA -0.527 54.883 55.300 0.183 0.000 0.932 156 M CB 1.501 34.207 32.600 0.176 0.000 1.606 156 M HN 0.380 nan 8.290 nan 0.000 0.430 157 V N 5.365 125.316 119.914 0.061 0.000 2.588 157 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 157 V C -1.248 174.844 176.094 -0.003 0.000 1.042 157 V CA -0.491 61.866 62.300 0.095 0.000 0.877 157 V CB 1.994 33.857 31.823 0.067 0.000 0.996 157 V HN 0.753 nan 8.190 nan 0.000 0.425 158 F N 3.062 123.065 119.950 0.088 0.000 2.427 158 F HA 0.839 5.366 4.527 -0.000 0.000 0.346 158 F C 0.487 176.351 175.800 0.108 0.000 1.120 158 F CA -0.230 57.822 58.000 0.086 0.000 1.033 158 F CB 1.909 40.961 39.000 0.086 0.000 1.126 158 F HN 0.617 nan 8.300 nan 0.000 0.462 159 A N 1.865 124.842 122.820 0.262 0.000 2.556 159 A HA 0.595 4.915 4.320 -0.000 0.000 0.294 159 A C -1.151 176.573 177.584 0.232 0.000 1.091 159 A CA -0.810 51.368 52.037 0.235 0.000 0.704 159 A CB 0.994 20.098 19.000 0.173 0.000 1.300 159 A HN 0.847 nan 8.150 nan 0.000 0.406 160 C N 0.288 119.752 119.300 0.274 0.000 2.657 160 C HA 0.397 4.857 4.460 -0.000 0.000 0.404 160 C C 1.934 177.023 174.990 0.164 0.000 1.291 160 C CA 0.461 59.643 59.018 0.272 0.000 2.218 160 C CB 0.197 28.203 27.740 0.443 0.000 2.687 160 C HN 0.845 nan 8.230 nan 0.000 0.634 161 S N 1.626 117.410 115.700 0.140 0.000 2.507 161 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 161 S C 0.589 175.224 174.600 0.059 0.000 0.988 161 S CA 0.467 58.710 58.200 0.071 0.000 0.944 161 S CB -0.498 62.729 63.200 0.045 0.000 0.762 161 S HN 0.932 nan 8.310 nan 0.000 0.526 162 D N 2.271 122.724 120.400 0.090 0.000 2.658 162 D HA -0.065 4.575 4.640 -0.000 0.000 0.230 162 D C 1.170 177.465 176.300 -0.009 0.000 1.118 162 D CA 0.396 54.424 54.000 0.047 0.000 0.848 162 D CB 0.694 41.499 40.800 0.007 0.000 1.160 162 D HN 0.304 nan 8.370 nan 0.000 0.497 163 S N 3.909 119.598 115.700 -0.018 0.000 2.500 163 S HA -0.158 4.312 4.470 -0.000 0.000 0.239 163 S C 1.420 175.982 174.600 -0.063 0.000 0.989 163 S CA 0.646 58.826 58.200 -0.033 0.000 0.951 163 S CB -0.004 63.173 63.200 -0.037 0.000 0.759 163 S HN 0.576 nan 8.310 nan 0.000 0.523 164 R N 0.741 121.170 120.500 -0.119 0.000 2.334 164 R HA 0.221 4.561 4.340 -0.000 0.000 0.216 164 R C 0.989 177.271 176.300 -0.031 0.000 0.905 164 R CA 0.645 56.634 56.100 -0.185 0.000 1.064 164 R CB 0.386 30.378 30.300 -0.512 0.000 1.046 164 R HN 0.533 nan 8.270 nan 0.000 0.508 165 V N -3.252 116.668 119.914 0.010 0.000 2.988 165 V HA 0.258 4.377 4.120 -0.000 0.000 0.356 165 V C 0.320 176.458 176.094 0.073 0.000 1.380 165 V CA -1.105 61.266 62.300 0.118 0.000 1.184 165 V CB -0.411 31.464 31.823 0.087 0.000 1.204 165 V HN 0.061 nan 8.190 nan 0.000 0.530 166 C N 4.454 123.791 119.300 0.062 0.000 2.255 166 C HA 0.093 4.553 4.460 -0.000 0.000 0.401 166 C C 0.444 175.437 174.990 0.006 0.000 1.529 166 C CA 0.381 59.423 59.018 0.041 0.000 1.418 166 C CB -0.185 27.608 27.740 0.090 0.000 2.522 166 C HN 0.582 nan 8.230 nan 0.000 0.616 167 P HA -0.138 nan 4.420 nan 0.000 0.216 167 P C 1.554 178.845 177.300 -0.015 0.000 1.153 167 P CA 1.598 64.716 63.100 0.029 0.000 0.858 167 P CB 0.033 31.809 31.700 0.128 0.000 0.789 168 S N -0.543 115.157 115.700 -0.000 0.000 2.365 168 S HA -0.221 4.249 4.470 -0.000 0.000 0.221 168 S C 1.958 176.459 174.600 -0.164 0.000 1.037 168 S CA 1.392 59.563 58.200 -0.047 0.000 1.060 168 S CB -1.337 61.769 63.200 -0.156 0.000 0.974 168 S HN 0.303 nan 8.310 nan 0.000 0.427 169 H N 0.551 119.564 119.070 -0.095 0.000 2.289 169 H HA -0.046 4.510 4.556 -0.000 0.000 0.296 169 H C 2.363 177.556 175.328 -0.226 0.000 1.091 169 H CA 1.615 57.584 56.048 -0.131 0.000 1.274 169 H CB -0.954 28.746 29.762 -0.102 0.000 1.364 169 H HN 0.227 nan 8.280 nan 0.000 0.490 170 V N 0.905 120.728 119.914 -0.151 0.000 2.490 170 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 170 V C 2.364 178.163 176.094 -0.491 0.000 1.061 170 V CA 1.328 63.398 62.300 -0.383 0.000 1.064 170 V CB -0.315 31.172 31.823 -0.559 0.000 0.670 170 V HN 0.259 nan 8.190 nan 0.000 0.461 171 L N -0.516 120.365 121.223 -0.570 0.000 2.808 171 L HA 0.304 4.644 4.340 -0.000 0.000 0.246 171 L C 0.697 177.072 176.870 -0.824 0.000 1.153 171 L CA 0.124 54.442 54.840 -0.870 0.000 0.956 171 L CB 0.054 41.318 42.059 -1.326 0.000 1.270 171 L HN 0.342 nan 8.230 nan 0.000 0.528 172 D N 1.010 121.126 120.400 -0.474 0.000 2.708 172 D HA -0.268 4.372 4.640 -0.000 0.000 0.236 172 D C -0.275 175.893 176.300 -0.220 0.000 1.146 172 D CA 0.601 54.439 54.000 -0.270 0.000 0.662 172 D CB -1.387 39.285 40.800 -0.213 0.000 1.059 172 D HN 0.176 nan 8.370 nan 0.000 0.428 173 F N 1.176 121.039 119.950 -0.145 0.000 2.471 173 F HA 0.167 4.694 4.527 -0.000 0.000 0.365 173 F C 1.627 177.379 175.800 -0.079 0.000 1.095 173 F CA -0.681 57.242 58.000 -0.128 0.000 1.174 173 F CB 0.571 39.478 39.000 -0.154 0.000 1.105 173 F HN -0.064 nan 8.300 nan 0.000 0.535 174 Q N 5.471 125.371 119.800 0.166 0.000 2.317 174 Q HA 0.275 4.615 4.340 -0.000 0.000 0.229 174 Q C -2.336 173.705 176.000 0.068 0.000 0.984 174 Q CA -2.058 53.799 55.803 0.089 0.000 0.911 174 Q CB 0.123 28.894 28.738 0.054 0.000 1.217 174 Q HN 0.333 nan 8.270 nan 0.000 0.501 175 P HA -0.045 nan 4.420 nan 0.000 0.266 175 P C 0.528 177.825 177.300 -0.006 0.000 1.195 175 P CA 0.965 64.085 63.100 0.033 0.000 0.768 175 P CB 0.325 32.068 31.700 0.071 0.000 0.838 176 G N 2.217 111.024 108.800 0.012 0.000 2.176 176 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 176 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 176 G C 0.889 175.798 174.900 0.015 0.000 0.979 176 G CA 0.383 45.490 45.100 0.011 0.000 0.641 176 G HN 0.565 nan 8.290 nan 0.000 0.530 177 E N -0.215 119.989 120.200 0.008 0.000 2.166 177 E HA 0.462 4.811 4.350 -0.000 0.000 0.192 177 E C 1.234 177.783 176.600 -0.085 0.000 0.967 177 E CA 0.778 57.183 56.400 0.008 0.000 0.840 177 E CB 0.259 29.994 29.700 0.059 0.000 0.795 177 E HN 0.786 nan 8.360 nan 0.000 0.470 178 A N 0.894 123.584 122.820 -0.217 0.000 2.359 178 A HA 0.414 4.734 4.320 -0.000 0.000 0.303 178 A C -1.394 176.156 177.584 -0.058 0.000 1.066 178 A CA -0.562 51.306 52.037 -0.281 0.000 0.730 178 A CB 0.499 18.973 19.000 -0.877 0.000 1.211 178 A HN 0.174 nan 8.150 nan 0.000 0.439 179 F N 3.782 123.658 119.950 -0.123 0.000 2.424 179 F HA 0.562 5.089 4.527 -0.000 0.000 0.356 179 F C -0.399 175.319 175.800 -0.137 0.000 1.110 179 F CA -0.062 57.884 58.000 -0.090 0.000 1.161 179 F CB 0.982 39.954 39.000 -0.046 0.000 1.115 179 F HN 0.339 nan 8.300 nan 0.000 0.507 180 V N 6.656 126.279 119.914 -0.485 0.000 2.628 180 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 180 V C -0.737 175.054 176.094 -0.505 0.000 1.045 180 V CA -0.921 61.143 62.300 -0.393 0.000 0.905 180 V CB 1.722 33.402 31.823 -0.239 0.000 0.997 180 V HN 0.546 nan 8.190 nan 0.000 0.436 181 V N 5.029 124.677 119.914 -0.443 0.000 2.487 181 V HA 0.590 4.710 4.120 -0.000 0.000 0.298 181 V C -0.223 175.769 176.094 -0.171 0.000 1.028 181 V CA -0.690 61.368 62.300 -0.403 0.000 0.860 181 V CB 1.900 33.310 31.823 -0.690 0.000 0.991 181 V HN 0.849 nan 8.190 nan 0.000 0.427 182 R N 3.924 124.370 120.500 -0.091 0.000 2.561 182 R HA 0.685 5.025 4.340 -0.000 0.000 0.297 182 R C -0.916 175.403 176.300 0.033 0.000 0.969 182 R CA -0.651 55.456 56.100 0.012 0.000 0.879 182 R CB 2.159 32.452 30.300 -0.012 0.000 1.178 182 R HN 0.962 nan 8.270 nan 0.000 0.445 183 N N -0.999 117.772 118.700 0.118 0.000 3.039 183 N HA 0.156 4.896 4.740 -0.000 0.000 0.257 183 N C -1.166 174.449 175.510 0.174 0.000 1.497 183 N CA -0.892 52.204 53.050 0.076 0.000 0.861 183 N CB 0.697 39.250 38.487 0.111 0.000 1.479 183 N HN 0.099 nan 8.380 nan 0.000 0.547 184 V N 0.541 120.536 119.914 0.134 0.000 2.493 184 V HA 0.375 4.495 4.120 -0.000 0.000 0.292 184 V C 1.236 177.616 176.094 0.477 0.000 1.016 184 V CA 0.798 63.268 62.300 0.282 0.000 1.097 184 V CB -0.553 31.420 31.823 0.250 0.000 0.947 184 V HN 1.241 nan 8.190 nan 0.000 0.479 185 A N 5.078 128.102 122.820 0.340 0.000 2.887 185 A HA -0.232 4.088 4.320 -0.000 0.000 0.257 185 A C 0.899 178.632 177.584 0.249 0.000 1.372 185 A CA 1.095 53.293 52.037 0.269 0.000 0.879 185 A CB -2.480 16.650 19.000 0.217 0.000 1.082 185 A HN 2.411 nan 8.150 nan 0.000 0.703 186 N N -2.887 115.996 118.700 0.306 0.000 2.716 186 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 186 N C -0.335 175.297 175.510 0.204 0.000 1.033 186 N CA 1.484 54.710 53.050 0.293 0.000 0.727 186 N CB -2.084 36.564 38.487 0.268 0.000 0.950 186 N HN 0.895 nan 8.380 nan 0.000 0.541 187 L N -0.307 121.051 121.223 0.226 0.000 2.357 187 L HA 0.574 4.914 4.340 -0.000 0.000 0.273 187 L C 0.239 177.072 176.870 -0.062 0.000 1.080 187 L CA -1.214 53.626 54.840 -0.001 0.000 0.803 187 L CB 1.462 43.400 42.059 -0.203 0.000 1.174 187 L HN 0.078 nan 8.230 nan 0.000 0.443 188 V N 4.121 123.876 119.914 -0.265 0.000 2.326 188 V HA 0.310 4.430 4.120 -0.000 0.000 0.281 188 V C -2.022 173.900 176.094 -0.286 0.000 1.015 188 V CA -1.535 60.562 62.300 -0.338 0.000 0.823 188 V CB 1.277 32.758 31.823 -0.570 0.000 1.009 188 V HN 0.599 nan 8.190 nan 0.000 0.436 189 P HA 0.313 nan 4.420 nan 0.000 0.274 189 P C -2.702 174.499 177.300 -0.165 0.000 1.246 189 P CA -1.692 61.079 63.100 -0.548 0.000 0.795 189 P CB 0.344 31.215 31.700 -1.382 0.000 1.006 190 P HA 0.071 nan 4.420 nan 0.000 0.276 190 P C -0.362 176.928 177.300 -0.016 0.000 1.252 190 P CA -0.375 62.699 63.100 -0.044 0.000 0.802 190 P CB 0.321 32.002 31.700 -0.032 0.000 1.035 191 Y N 1.320 121.291 120.300 -0.549 0.000 2.865 191 Y HA -0.017 4.533 4.550 -0.000 0.000 0.338 191 Y C 0.206 176.064 175.900 -0.070 0.000 1.269 191 Y CA 1.141 58.907 58.100 -0.556 0.000 1.585 191 Y CB -0.150 37.865 38.460 -0.741 0.000 1.224 191 Y HN 0.288 nan 8.280 nan 0.000 0.554 192 D N 5.743 126.200 120.400 0.096 0.000 2.419 192 D HA 0.058 4.698 4.640 -0.000 0.000 0.219 192 D C -0.226 176.105 176.300 0.051 0.000 1.349 192 D CA -0.352 53.749 54.000 0.169 0.000 0.964 192 D CB 1.264 42.193 40.800 0.215 0.000 1.463 192 D HN 0.780 nan 8.370 nan 0.000 0.573 193 Q N 1.366 121.183 119.800 0.029 0.000 2.297 193 Q HA 0.025 4.365 4.340 -0.000 0.000 0.204 193 Q C 1.668 177.685 176.000 0.029 0.000 0.962 193 Q CA 1.348 57.159 55.803 0.014 0.000 0.879 193 Q CB 0.405 29.183 28.738 0.067 0.000 0.947 193 Q HN 0.483 nan 8.270 nan 0.000 0.462 194 A N 0.277 123.107 122.820 0.016 0.000 2.044 194 A HA 0.021 4.340 4.320 -0.000 0.000 0.213 194 A C 1.740 179.288 177.584 -0.061 0.000 1.169 194 A CA 0.571 52.603 52.037 -0.007 0.000 0.724 194 A CB 0.279 19.277 19.000 -0.003 0.000 0.840 194 A HN 0.034 nan 8.150 nan 0.000 0.463 195 K N -1.989 118.315 120.400 -0.161 0.000 2.350 195 K HA 0.183 4.503 4.320 -0.000 0.000 0.196 195 K C -0.439 175.933 176.600 -0.379 0.000 1.084 195 K CA 0.514 56.563 56.287 -0.396 0.000 0.967 195 K CB 0.366 32.353 32.500 -0.856 0.000 0.950 195 K HN 0.577 nan 8.250 nan 0.000 0.512 196 Y N -0.432 119.950 120.300 0.136 0.000 2.578 196 Y HA 0.306 4.856 4.550 -0.000 0.000 0.317 196 Y C 0.992 176.976 175.900 0.141 0.000 0.940 196 Y CA -0.698 57.510 58.100 0.180 0.000 1.174 196 Y CB 0.848 39.434 38.460 0.211 0.000 1.198 196 Y HN -0.005 nan 8.280 nan 0.000 0.597 197 A N 0.310 123.249 122.820 0.198 0.000 1.972 197 A HA -0.089 4.230 4.320 -0.000 0.000 0.219 197 A C 2.358 180.026 177.584 0.140 0.000 1.169 197 A CA 1.899 54.015 52.037 0.131 0.000 0.635 197 A CB -0.860 18.184 19.000 0.073 0.000 0.810 197 A HN 0.692 nan 8.150 nan 0.000 0.446 198 G N -0.877 108.015 108.800 0.154 0.000 2.433 198 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 198 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 198 G C 1.586 176.584 174.900 0.163 0.000 1.186 198 G CA 1.654 46.825 45.100 0.119 0.000 0.779 198 G HN 0.421 nan 8.290 nan 0.000 0.543 199 T N 0.908 115.616 114.554 0.257 0.000 2.777 199 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 199 T C 2.487 177.327 174.700 0.235 0.000 1.040 199 T CA 1.419 63.698 62.100 0.298 0.000 1.141 199 T CB -0.535 68.548 68.868 0.359 0.000 0.868 199 T HN 0.356 nan 8.240 nan 0.000 0.444 200 G N 1.156 110.109 108.800 0.255 0.000 2.418 200 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 200 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 200 G C 1.844 176.866 174.900 0.203 0.000 1.158 200 G CA 0.886 46.146 45.100 0.267 0.000 0.771 200 G HN 0.570 nan 8.290 nan 0.000 0.545 201 A N 1.214 124.119 122.820 0.142 0.000 1.902 201 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 201 A C 2.825 180.485 177.584 0.126 0.000 1.181 201 A CA 2.345 54.439 52.037 0.094 0.000 0.623 201 A CB -0.822 18.208 19.000 0.050 0.000 0.818 201 A HN 0.803 nan 8.150 nan 0.000 0.443 202 A N -0.160 122.754 122.820 0.157 0.000 1.902 202 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 202 A C 2.123 179.860 177.584 0.254 0.000 1.181 202 A CA 1.608 53.796 52.037 0.250 0.000 0.623 202 A CB -0.585 18.504 19.000 0.149 0.000 0.818 202 A HN 0.503 nan 8.150 nan 0.000 0.443 203 I N -0.871 119.818 120.570 0.197 0.000 2.286 203 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 203 I C 2.529 178.751 176.117 0.175 0.000 1.104 203 I CA 1.546 62.963 61.300 0.194 0.000 1.397 203 I CB -0.292 37.758 38.000 0.084 0.000 1.072 203 I HN 0.505 nan 8.210 nan 0.000 0.417 204 E N 0.544 120.811 120.200 0.112 0.000 2.085 204 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 204 E C 2.266 178.793 176.600 -0.122 0.000 0.994 204 E CA 1.538 57.786 56.400 -0.253 0.000 0.801 204 E CB -0.156 29.399 29.700 -0.241 0.000 0.743 204 E HN 0.460 nan 8.360 nan 0.000 0.453 205 Y N 0.592 120.785 120.300 -0.179 0.000 2.114 205 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 205 Y C 2.140 177.860 175.900 -0.299 0.000 1.143 205 Y CA 1.883 59.821 58.100 -0.270 0.000 1.135 205 Y CB -0.608 37.695 38.460 -0.262 0.000 0.980 205 Y HN 0.142 nan 8.280 nan 0.000 0.499 206 A N -1.055 121.539 122.820 -0.376 0.000 1.902 206 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 206 A C 2.308 179.725 177.584 -0.278 0.000 1.181 206 A CA 2.099 53.814 52.037 -0.537 0.000 0.623 206 A CB -1.206 17.543 19.000 -0.418 0.000 0.818 206 A HN 0.334 nan 8.150 nan 0.000 0.443 207 V N -0.451 119.385 119.914 -0.130 0.000 2.379 207 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 207 V C 2.402 178.430 176.094 -0.111 0.000 1.035 207 V CA 1.667 63.934 62.300 -0.055 0.000 1.035 207 V CB -0.529 31.369 31.823 0.126 0.000 0.673 207 V HN 0.530 nan 8.190 nan 0.000 0.457 208 L N -1.376 119.758 121.223 -0.149 0.000 2.307 208 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 208 L C 2.392 179.067 176.870 -0.324 0.000 1.099 208 L CA 0.889 55.611 54.840 -0.197 0.000 0.816 208 L CB -0.451 41.479 42.059 -0.216 0.000 0.952 208 L HN 0.445 nan 8.230 nan 0.000 0.455 209 H N -0.537 118.277 119.070 -0.426 0.000 2.355 209 H HA 0.136 4.692 4.556 -0.000 0.000 0.312 209 H C 2.116 177.148 175.328 -0.493 0.000 1.051 209 H CA 0.619 56.359 56.048 -0.514 0.000 1.389 209 H CB 0.472 29.735 29.762 -0.831 0.000 1.455 209 H HN 0.181 nan 8.280 nan 0.000 0.575 210 L N 1.074 122.012 121.223 -0.474 0.000 2.478 210 L HA -0.033 4.307 4.340 -0.000 0.000 0.223 210 L C 0.271 176.995 176.870 -0.244 0.000 1.140 210 L CA 0.289 54.913 54.840 -0.361 0.000 0.842 210 L CB -0.025 41.773 42.059 -0.435 0.000 0.953 210 L HN 0.140 nan 8.230 nan 0.000 0.452 211 K N 0.146 120.410 120.400 -0.225 0.000 3.148 211 K HA -0.148 4.172 4.320 -0.000 0.000 0.267 211 K C 0.013 176.528 176.600 -0.141 0.000 0.996 211 K CA 0.644 56.837 56.287 -0.157 0.000 0.737 211 K CB -2.638 29.782 32.500 -0.133 0.000 1.308 211 K HN 0.338 nan 8.250 nan 0.000 0.470 212 V N -2.282 117.540 119.914 -0.152 0.000 2.999 212 V HA 0.134 4.254 4.120 -0.000 0.000 0.307 212 V C 1.488 177.510 176.094 -0.119 0.000 1.084 212 V CA 0.338 62.555 62.300 -0.138 0.000 1.155 212 V CB 1.656 33.412 31.823 -0.111 0.000 0.975 212 V HN 0.285 nan 8.190 nan 0.000 0.490 213 S N 2.120 117.720 115.700 -0.167 0.000 2.517 213 S HA 0.266 4.735 4.470 -0.000 0.000 0.214 213 S C 0.398 174.913 174.600 -0.141 0.000 0.991 213 S CA -0.125 57.983 58.200 -0.153 0.000 0.906 213 S CB -0.484 62.598 63.200 -0.198 0.000 0.789 213 S HN 0.927 nan 8.310 nan 0.000 0.513 214 N N 0.690 119.296 118.700 -0.156 0.000 2.308 214 N HA 0.414 5.154 4.740 -0.000 0.000 0.283 214 N C -1.645 173.910 175.510 0.074 0.000 1.105 214 N CA -0.350 52.668 53.050 -0.053 0.000 0.840 214 N CB 2.036 40.452 38.487 -0.118 0.000 1.633 214 N HN 0.045 nan 8.380 nan 0.000 0.476 215 I N 1.707 122.350 120.570 0.122 0.000 2.389 215 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 215 I C -0.527 175.705 176.117 0.192 0.000 0.999 215 I CA -0.953 60.460 61.300 0.188 0.000 1.129 215 I CB 1.944 40.053 38.000 0.183 0.000 1.288 215 I HN 0.062 nan 8.210 nan 0.000 0.444 216 V N 7.068 127.130 119.914 0.247 0.000 2.409 216 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 216 V C -0.008 176.208 176.094 0.203 0.000 1.020 216 V CA -0.736 61.677 62.300 0.189 0.000 0.848 216 V CB 2.005 33.967 31.823 0.231 0.000 0.990 216 V HN 0.392 nan 8.190 nan 0.000 0.430 217 V N 6.650 126.614 119.914 0.082 0.000 2.370 217 V HA 0.481 4.601 4.120 -0.000 0.000 0.279 217 V C -0.092 176.034 176.094 0.054 0.000 1.029 217 V CA -0.238 62.118 62.300 0.093 0.000 0.870 217 V CB 1.411 33.209 31.823 -0.041 0.000 0.984 217 V HN 0.691 nan 8.190 nan 0.000 0.451 218 I N 4.565 125.229 120.570 0.156 0.000 2.382 218 I HA 0.581 4.751 4.170 -0.000 0.000 0.286 218 I C 0.843 177.081 176.117 0.202 0.000 1.002 218 I CA -0.161 61.234 61.300 0.158 0.000 1.135 218 I CB 1.670 39.826 38.000 0.260 0.000 1.288 218 I HN 0.693 nan 8.210 nan 0.000 0.448 219 G N 3.798 112.711 108.800 0.188 0.000 2.511 219 G HA2 0.683 4.643 3.960 -0.000 0.000 0.316 219 G HA3 0.683 4.643 3.960 -0.000 0.000 0.316 219 G C -1.056 173.929 174.900 0.142 0.000 1.210 219 G CA -0.165 45.063 45.100 0.213 0.000 0.969 219 G HN 0.802 nan 8.290 nan 0.000 0.492 220 H N -2.669 116.399 119.070 -0.003 0.000 2.960 220 H HA 0.658 5.213 4.556 -0.000 0.000 0.323 220 H C -0.147 174.959 175.328 -0.370 0.000 1.326 220 H CA -0.387 55.434 56.048 -0.380 0.000 1.124 220 H CB 0.732 30.424 29.762 -0.117 0.000 1.853 220 H HN 0.669 nan 8.280 nan 0.000 0.536 221 S N 0.393 115.715 115.700 -0.631 0.000 2.576 221 S HA 0.417 4.887 4.470 -0.000 0.000 0.276 221 S C 0.967 175.266 174.600 -0.502 0.000 1.339 221 S CA -0.242 57.635 58.200 -0.538 0.000 1.039 221 S CB 0.360 63.109 63.200 -0.753 0.000 0.902 221 S HN 1.984 nan 8.310 nan 0.000 0.516 222 A N 0.502 123.161 122.820 -0.269 0.000 2.791 222 A HA -0.188 4.132 4.320 -0.000 0.000 0.292 222 A C 0.596 178.220 177.584 0.066 0.000 1.487 222 A CA 0.382 52.377 52.037 -0.070 0.000 0.760 222 A CB -2.580 16.439 19.000 0.032 0.000 1.031 222 A HN 1.669 nan 8.150 nan 0.000 0.503 223 C N 0.527 119.754 119.300 -0.122 0.000 2.555 223 C HA 0.520 4.979 4.460 -0.000 0.000 0.385 223 C C 2.032 177.053 174.990 0.052 0.000 1.296 223 C CA 0.426 59.389 59.018 -0.092 0.000 1.757 223 C CB -0.673 26.792 27.740 -0.458 0.000 2.445 223 C HN 1.245 nan 8.230 nan 0.000 0.571 224 G N 4.387 113.278 108.800 0.152 0.000 2.448 224 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.219 224 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.219 224 G C 1.538 176.511 174.900 0.121 0.000 1.127 224 G CA 0.980 46.157 45.100 0.128 0.000 0.766 224 G HN 0.991 nan 8.290 nan 0.000 0.552 225 G N 1.083 109.975 108.800 0.154 0.000 2.402 225 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 225 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 225 G C 1.623 176.604 174.900 0.135 0.000 1.162 225 G CA 0.745 45.959 45.100 0.190 0.000 0.777 225 G HN 0.301 nan 8.290 nan 0.000 0.539 226 I N 1.111 121.721 120.570 0.066 0.000 2.315 226 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 226 I C 2.493 178.612 176.117 0.004 0.000 1.117 226 I CA 1.138 62.449 61.300 0.018 0.000 1.404 226 I CB -0.821 37.153 38.000 -0.043 0.000 1.071 226 I HN 0.244 nan 8.210 nan 0.000 0.419 227 K N 1.119 121.524 120.400 0.008 0.000 2.057 227 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 227 K C 2.153 178.759 176.600 0.009 0.000 1.049 227 K CA 1.695 58.009 56.287 0.045 0.000 0.931 227 K CB -0.353 32.203 32.500 0.093 0.000 0.714 227 K HN 0.322 nan 8.250 nan 0.000 0.440 228 G N 1.820 110.568 108.800 -0.087 0.000 2.421 228 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 228 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 228 G C 1.420 176.142 174.900 -0.298 0.000 1.171 228 G CA 0.893 45.726 45.100 -0.445 0.000 0.775 228 G HN 0.342 nan 8.290 nan 0.000 0.543 229 L N 0.568 121.869 121.223 0.130 0.000 2.013 229 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 229 L C 2.592 179.637 176.870 0.292 0.000 1.073 229 L CA 1.606 56.644 54.840 0.330 0.000 0.753 229 L CB -0.514 41.641 42.059 0.160 0.000 0.890 229 L HN 0.232 nan 8.230 nan 0.000 0.432 230 L N -1.364 119.946 121.223 0.145 0.000 2.217 230 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 230 L C 2.310 179.330 176.870 0.250 0.000 1.107 230 L CA 0.966 55.917 54.840 0.184 0.000 0.783 230 L CB -0.445 41.663 42.059 0.082 0.000 0.919 230 L HN 0.254 nan 8.230 nan 0.000 0.442 231 S N -0.912 114.851 115.700 0.106 0.000 2.388 231 S HA 0.080 4.550 4.470 -0.000 0.000 0.223 231 S C 0.696 175.282 174.600 -0.023 0.000 1.034 231 S CA 0.068 58.246 58.200 -0.036 0.000 0.963 231 S CB -0.108 62.947 63.200 -0.242 0.000 0.827 231 S HN 0.108 nan 8.310 nan 0.000 0.481 232 F N 3.004 122.985 119.950 0.053 0.000 2.563 232 F HA 0.095 4.622 4.527 -0.000 0.000 0.363 232 F C -0.859 174.890 175.800 -0.085 0.000 1.123 232 F CA -1.845 56.057 58.000 -0.163 0.000 1.307 232 F CB 0.327 39.019 39.000 -0.513 0.000 1.115 232 F HN 0.102 nan 8.300 nan 0.000 0.592 233 P HA -0.130 nan 4.420 nan 0.000 0.220 233 P C 0.172 177.610 177.300 0.230 0.000 1.152 233 P CA 0.860 64.041 63.100 0.136 0.000 0.812 233 P CB 0.065 31.815 31.700 0.084 0.000 0.792 234 F N 1.242 121.318 119.950 0.210 0.000 2.969 234 F HA -0.170 4.357 4.527 -0.000 0.000 0.273 234 F C 0.222 176.107 175.800 0.142 0.000 0.986 234 F CA 0.975 59.105 58.000 0.216 0.000 0.926 234 F CB -2.301 36.810 39.000 0.186 0.000 0.887 234 F HN 0.157 nan 8.300 nan 0.000 0.816 235 D N -0.925 119.581 120.400 0.177 0.000 2.623 235 D HA 0.427 5.067 4.640 -0.000 0.000 0.252 235 D C 1.488 177.821 176.300 0.055 0.000 1.294 235 D CA 0.404 54.471 54.000 0.112 0.000 0.824 235 D CB 0.369 41.221 40.800 0.086 0.000 1.070 235 D HN 0.553 nan 8.370 nan 0.000 0.487 236 G N 0.418 109.236 108.800 0.031 0.000 2.234 236 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 236 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 236 G C 0.415 175.252 174.900 -0.103 0.000 0.997 236 G CA 0.237 45.302 45.100 -0.058 0.000 0.623 236 G HN 0.832 nan 8.290 nan 0.000 0.514 237 T N -1.446 113.093 114.554 -0.026 0.000 2.824 237 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 237 T C -0.963 173.818 174.700 0.135 0.000 0.995 237 T CA -0.835 61.263 62.100 -0.003 0.000 1.009 237 T CB 2.439 71.313 68.868 0.011 0.000 0.955 237 T HN 0.368 nan 8.240 nan 0.000 0.452 238 Y N 1.597 121.811 120.300 -0.143 0.000 2.391 238 Y HA 0.498 5.048 4.550 -0.000 0.000 0.341 238 Y C 0.985 176.774 175.900 -0.184 0.000 0.965 238 Y CA -1.880 56.087 58.100 -0.221 0.000 1.067 238 Y CB 2.464 40.807 38.460 -0.195 0.000 1.199 238 Y HN 0.917 nan 8.280 nan 0.000 0.450 239 S N -0.342 115.287 115.700 -0.118 0.000 2.568 239 S HA 0.236 4.706 4.470 -0.000 0.000 0.232 239 S C 0.194 174.731 174.600 -0.104 0.000 0.975 239 S CA -0.018 58.136 58.200 -0.076 0.000 0.949 239 S CB -0.300 62.883 63.200 -0.028 0.000 0.829 239 S HN 0.611 nan 8.310 nan 0.000 0.479 240 T N -2.080 112.362 114.554 -0.188 0.000 2.896 240 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 240 T C -0.411 174.201 174.700 -0.146 0.000 1.108 240 T CA -0.615 61.394 62.100 -0.153 0.000 1.004 240 T CB 1.626 70.358 68.868 -0.227 0.000 1.159 240 T HN -0.182 nan 8.240 nan 0.000 0.499 241 D N -0.252 120.066 120.400 -0.137 0.000 2.162 241 D HA 0.190 4.830 4.640 -0.000 0.000 0.203 241 D C 0.704 176.645 176.300 -0.597 0.000 0.967 241 D CA 1.097 54.881 54.000 -0.360 0.000 0.840 241 D CB 0.015 40.573 40.800 -0.404 0.000 0.972 241 D HN 0.609 nan 8.370 nan 0.000 0.482 242 F N -1.145 118.814 119.950 0.015 0.000 2.767 242 F HA 0.296 4.823 4.527 -0.000 0.000 0.329 242 F C 1.900 177.741 175.800 0.070 0.000 0.912 242 F CA -0.340 57.695 58.000 0.058 0.000 1.115 242 F CB 0.183 39.217 39.000 0.056 0.000 0.936 242 F HN -0.227 nan 8.300 nan 0.000 0.624 243 I N 1.095 121.787 120.570 0.202 0.000 2.118 243 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 243 I C 2.063 178.251 176.117 0.119 0.000 1.070 243 I CA 1.937 63.360 61.300 0.205 0.000 1.327 243 I CB -0.386 37.742 38.000 0.213 0.000 1.034 243 I HN 0.213 nan 8.210 nan 0.000 0.405 244 E N 0.284 120.283 120.200 -0.335 0.000 2.047 244 E HA -0.276 4.074 4.350 -0.000 0.000 0.191 244 E C 2.051 178.606 176.600 -0.074 0.000 0.987 244 E CA 1.270 57.358 56.400 -0.519 0.000 0.799 244 E CB -0.111 28.632 29.700 -1.595 0.000 0.752 244 E HN 0.336 nan 8.360 nan 0.000 0.449 245 E N 0.898 121.060 120.200 -0.064 0.000 2.130 245 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 245 E C 1.517 178.346 176.600 0.383 0.000 0.998 245 E CA 1.346 57.918 56.400 0.288 0.000 0.806 245 E CB -0.311 29.594 29.700 0.341 0.000 0.738 245 E HN 0.473 nan 8.360 nan 0.000 0.459 246 W N 0.755 122.178 121.300 0.205 0.000 2.452 246 W HA -0.117 4.543 4.660 -0.000 0.000 0.313 246 W C 1.822 178.443 176.519 0.170 0.000 1.176 246 W CA 2.013 59.485 57.345 0.211 0.000 1.350 246 W CB -0.291 29.285 29.460 0.195 0.000 1.148 246 W HN 0.074 nan 8.180 nan 0.000 0.498 247 V N 1.467 121.472 119.914 0.152 0.000 3.241 247 V HA -0.217 3.903 4.120 -0.000 0.000 0.269 247 V C 2.030 178.081 176.094 -0.071 0.000 1.151 247 V CA 2.146 64.453 62.300 0.013 0.000 1.158 247 V CB -1.222 30.764 31.823 0.270 0.000 0.764 247 V HN 0.322 nan 8.190 nan 0.000 0.508 248 K N 0.792 121.169 120.400 -0.038 0.000 2.442 248 K HA -0.019 4.301 4.320 -0.000 0.000 0.198 248 K C 1.806 178.256 176.600 -0.251 0.000 1.044 248 K CA 1.825 57.941 56.287 -0.286 0.000 0.948 248 K CB -0.655 31.801 32.500 -0.074 0.000 0.762 248 K HN 0.504 nan 8.250 nan 0.000 0.472 249 I N 1.911 122.322 120.570 -0.265 0.000 2.315 249 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 249 I C 2.238 178.203 176.117 -0.254 0.000 1.125 249 I CA 1.476 62.590 61.300 -0.310 0.000 1.392 249 I CB -0.398 37.265 38.000 -0.562 0.000 1.065 249 I HN 0.472 nan 8.210 nan 0.000 0.424 250 G N -0.016 108.640 108.800 -0.241 0.000 3.088 250 G HA2 0.099 4.059 3.960 -0.000 0.000 0.212 250 G HA3 0.099 4.059 3.960 -0.000 0.000 0.212 250 G C 1.500 176.298 174.900 -0.170 0.000 1.173 250 G CA -0.259 44.735 45.100 -0.176 0.000 0.779 250 G HN 0.240 nan 8.290 nan 0.000 0.540 251 L N 0.888 121.971 121.223 -0.233 0.000 2.081 251 L HA -0.096 4.243 4.340 -0.000 0.000 0.212 251 L C 0.231 177.022 176.870 -0.132 0.000 1.080 251 L CA 1.314 56.016 54.840 -0.230 0.000 0.754 251 L CB -0.919 40.959 42.059 -0.303 0.000 0.893 251 L HN 0.169 nan 8.230 nan 0.000 0.433 252 P HA -0.178 nan 4.420 nan 0.000 0.217 252 P C 1.422 178.684 177.300 -0.064 0.000 1.150 252 P CA 1.911 64.966 63.100 -0.075 0.000 0.832 252 P CB 0.005 31.664 31.700 -0.068 0.000 0.787 253 A N 0.696 123.475 122.820 -0.068 0.000 1.877 253 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 253 A C 2.412 179.967 177.584 -0.047 0.000 1.186 253 A CA 2.093 54.098 52.037 -0.053 0.000 0.620 253 A CB -1.266 17.703 19.000 -0.051 0.000 0.822 253 A HN 0.148 nan 8.150 nan 0.000 0.443 254 K N -0.197 120.171 120.400 -0.054 0.000 2.032 254 K HA -0.152 4.167 4.320 -0.000 0.000 0.209 254 K C 2.126 178.712 176.600 -0.022 0.000 1.048 254 K CA 1.505 57.773 56.287 -0.032 0.000 0.927 254 K CB -0.391 32.092 32.500 -0.028 0.000 0.712 254 K HN 0.349 nan 8.250 nan 0.000 0.441 255 A N 1.491 124.291 122.820 -0.033 0.000 1.908 255 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 255 A C 2.098 179.662 177.584 -0.033 0.000 1.181 255 A CA 1.920 53.941 52.037 -0.026 0.000 0.627 255 A CB -0.553 18.428 19.000 -0.032 0.000 0.818 255 A HN 0.435 nan 8.150 nan 0.000 0.445 256 K N -0.385 119.990 120.400 -0.041 0.000 2.025 256 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 256 K C 1.895 178.462 176.600 -0.056 0.000 1.049 256 K CA 1.514 57.769 56.287 -0.053 0.000 0.933 256 K CB -0.292 32.178 32.500 -0.051 0.000 0.714 256 K HN 0.218 nan 8.250 nan 0.000 0.438 257 V N 2.114 122.010 119.914 -0.030 0.000 2.255 257 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 257 V C 2.185 178.277 176.094 -0.004 0.000 1.051 257 V CA 1.975 64.276 62.300 0.002 0.000 1.018 257 V CB -0.384 31.441 31.823 0.004 0.000 0.641 257 V HN 0.377 nan 8.190 nan 0.000 0.445 258 K N -0.000 120.396 120.400 -0.006 0.000 2.209 258 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 258 K C 2.165 178.748 176.600 -0.028 0.000 1.048 258 K CA 1.384 57.672 56.287 0.003 0.000 0.940 258 K CB -0.321 32.191 32.500 0.021 0.000 0.729 258 K HN 0.505 nan 8.250 nan 0.000 0.451 259 A N 1.207 123.995 122.820 -0.054 0.000 1.970 259 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 259 A C 1.797 179.299 177.584 -0.137 0.000 1.170 259 A CA 0.978 52.969 52.037 -0.075 0.000 0.645 259 A CB -0.065 18.894 19.000 -0.069 0.000 0.816 259 A HN 0.279 nan 8.150 nan 0.000 0.447 260 Q N -1.590 118.076 119.800 -0.223 0.000 2.384 260 Q HA 0.094 4.434 4.340 -0.000 0.000 0.207 260 Q C -0.070 175.516 176.000 -0.689 0.000 0.904 260 Q CA 0.402 55.944 55.803 -0.436 0.000 0.933 260 Q CB 0.406 28.820 28.738 -0.541 0.000 1.077 260 Q HN 0.733 nan 8.270 nan 0.000 0.522 261 H N -1.162 117.813 119.070 -0.158 0.000 2.767 261 H HA 0.195 4.751 4.556 -0.000 0.000 0.235 261 H C 1.139 176.425 175.328 -0.071 0.000 1.256 261 H CA 0.170 56.125 56.048 -0.154 0.000 0.957 261 H CB 0.633 30.215 29.762 -0.299 0.000 2.117 261 H HN 0.269 nan 8.280 nan 0.000 0.602 262 G N 0.937 109.740 108.800 0.006 0.000 2.469 262 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 262 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 262 G C 1.233 176.160 174.900 0.045 0.000 1.150 262 G CA 0.944 46.058 45.100 0.023 0.000 0.763 262 G HN 0.311 nan 8.290 nan 0.000 0.561 263 D N 1.309 121.733 120.400 0.041 0.000 2.149 263 D HA 0.121 4.761 4.640 -0.000 0.000 0.201 263 D C 1.950 178.287 176.300 0.062 0.000 0.972 263 D CA 0.742 54.769 54.000 0.045 0.000 0.835 263 D CB -0.643 40.177 40.800 0.033 0.000 0.966 263 D HN 0.376 nan 8.370 nan 0.000 0.476 264 A N 2.853 125.722 122.820 0.080 0.000 2.632 264 A HA 0.052 4.372 4.320 -0.000 0.000 0.229 264 A C -1.871 175.758 177.584 0.075 0.000 1.047 264 A CA -0.428 51.659 52.037 0.082 0.000 0.754 264 A CB -0.466 18.602 19.000 0.113 0.000 0.969 264 A HN 0.042 nan 8.150 nan 0.000 0.509 265 P HA 0.047 nan 4.420 nan 0.000 0.270 265 P C 0.695 178.058 177.300 0.104 0.000 1.223 265 P CA -0.207 62.941 63.100 0.081 0.000 0.785 265 P CB 0.324 32.055 31.700 0.053 0.000 0.923 266 F N 2.311 122.260 119.950 -0.001 0.000 2.091 266 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 266 F C 2.362 178.150 175.800 -0.020 0.000 1.103 266 F CA 2.348 60.344 58.000 -0.005 0.000 1.228 266 F CB -0.957 38.037 39.000 -0.010 0.000 0.984 266 F HN 0.392 nan 8.300 nan 0.000 0.477 267 A N -0.326 122.523 122.820 0.047 0.000 1.940 267 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 267 A C 2.217 179.695 177.584 -0.176 0.000 1.176 267 A CA 1.971 53.968 52.037 -0.067 0.000 0.631 267 A CB -1.022 17.979 19.000 0.002 0.000 0.814 267 A HN 0.611 nan 8.150 nan 0.000 0.446 268 E N -0.296 119.816 120.200 -0.147 0.000 2.107 268 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 268 E C 1.957 178.420 176.600 -0.228 0.000 0.982 268 E CA 0.733 57.004 56.400 -0.216 0.000 0.809 268 E CB -0.212 29.412 29.700 -0.126 0.000 0.756 268 E HN 0.600 nan 8.360 nan 0.000 0.459 269 L N 0.511 121.643 121.223 -0.153 0.000 1.989 269 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 269 L C 2.738 179.459 176.870 -0.249 0.000 1.071 269 L CA 1.413 56.173 54.840 -0.133 0.000 0.749 269 L CB -0.470 41.457 42.059 -0.219 0.000 0.890 269 L HN 0.446 nan 8.230 nan 0.000 0.431 270 C N -0.688 118.353 119.300 -0.431 0.000 2.398 270 C HA -0.221 4.239 4.460 -0.000 0.000 0.276 270 C C 2.887 177.721 174.990 -0.261 0.000 1.222 270 C CA 1.590 60.380 59.018 -0.380 0.000 1.746 270 C CB -1.031 26.461 27.740 -0.413 0.000 2.039 270 C HN 0.562 nan 8.230 nan 0.000 0.470 271 T N -0.786 113.591 114.554 -0.294 0.000 2.708 271 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 271 T C 1.655 176.124 174.700 -0.385 0.000 1.037 271 T CA 1.432 63.330 62.100 -0.337 0.000 1.146 271 T CB -0.438 68.181 68.868 -0.414 0.000 0.865 271 T HN 0.596 nan 8.240 nan 0.000 0.435 272 H N -0.177 118.707 119.070 -0.310 0.000 2.353 272 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 272 H C 2.721 177.913 175.328 -0.226 0.000 1.090 272 H CA 0.994 56.858 56.048 -0.307 0.000 1.327 272 H CB -0.786 28.780 29.762 -0.326 0.000 1.383 272 H HN 0.369 nan 8.280 nan 0.000 0.508 273 C N 1.107 120.368 119.300 -0.065 0.000 2.450 273 C HA -0.044 4.415 4.460 -0.000 0.000 0.279 273 C C 2.563 177.507 174.990 -0.077 0.000 1.335 273 C CA 0.536 59.511 59.018 -0.072 0.000 1.749 273 C CB -0.701 26.987 27.740 -0.087 0.000 1.963 273 C HN 0.538 nan 8.230 nan 0.000 0.501 274 E N 0.306 120.443 120.200 -0.105 0.000 2.110 274 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 274 E C 2.211 178.804 176.600 -0.012 0.000 0.988 274 E CA 1.316 57.690 56.400 -0.045 0.000 0.804 274 E CB 0.039 29.748 29.700 0.016 0.000 0.745 274 E HN 0.640 nan 8.360 nan 0.000 0.458 275 K N 0.335 120.649 120.400 -0.144 0.000 2.044 275 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 275 K C 2.063 178.660 176.600 -0.005 0.000 1.049 275 K CA 0.737 56.952 56.287 -0.119 0.000 0.945 275 K CB 0.107 32.383 32.500 -0.375 0.000 0.724 275 K HN -0.009 nan 8.250 nan 0.000 0.440 276 E N 0.892 121.063 120.200 -0.048 0.000 2.150 276 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 276 E C 2.014 178.622 176.600 0.013 0.000 0.985 276 E CA 0.926 57.314 56.400 -0.020 0.000 0.814 276 E CB -0.105 29.573 29.700 -0.037 0.000 0.752 276 E HN 0.283 nan 8.360 nan 0.000 0.466 277 A N 1.049 123.871 122.820 0.004 0.000 1.972 277 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 277 A C 2.576 180.178 177.584 0.030 0.000 1.169 277 A CA 1.221 53.255 52.037 -0.004 0.000 0.635 277 A CB -0.573 18.417 19.000 -0.017 0.000 0.810 277 A HN 0.129 nan 8.150 nan 0.000 0.446 278 V N 0.911 120.889 119.914 0.106 0.000 2.343 278 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 278 V C 2.263 178.444 176.094 0.145 0.000 1.051 278 V CA 2.090 64.475 62.300 0.142 0.000 1.036 278 V CB -0.868 31.123 31.823 0.280 0.000 0.654 278 V HN 0.564 nan 8.190 nan 0.000 0.451 279 N N 0.381 119.205 118.700 0.207 0.000 2.188 279 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 279 N C 1.886 177.435 175.510 0.065 0.000 1.018 279 N CA 1.536 54.694 53.050 0.180 0.000 0.858 279 N CB -0.344 38.230 38.487 0.146 0.000 0.989 279 N HN 0.495 nan 8.380 nan 0.000 0.426 280 A N 0.431 123.262 122.820 0.019 0.000 1.898 280 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 280 A C 2.504 180.054 177.584 -0.057 0.000 1.181 280 A CA 1.558 53.577 52.037 -0.030 0.000 0.620 280 A CB -0.621 18.345 19.000 -0.057 0.000 0.819 280 A HN 0.233 nan 8.150 nan 0.000 0.442 281 S N -0.153 115.507 115.700 -0.068 0.000 2.383 281 S HA -0.071 4.398 4.470 -0.000 0.000 0.227 281 S C 1.819 176.350 174.600 -0.115 0.000 1.026 281 S CA 1.352 59.475 58.200 -0.128 0.000 0.981 281 S CB -0.439 62.662 63.200 -0.164 0.000 0.818 281 S HN 0.504 nan 8.310 nan 0.000 0.472 282 L N 0.933 122.123 121.223 -0.055 0.000 2.046 282 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 282 L C 2.779 179.629 176.870 -0.033 0.000 1.077 282 L CA 1.291 56.110 54.840 -0.036 0.000 0.747 282 L CB -1.105 40.971 42.059 0.028 0.000 0.896 282 L HN 0.413 nan 8.230 nan 0.000 0.432 283 G N -0.237 108.552 108.800 -0.018 0.000 2.418 283 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 283 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 283 G C 1.381 176.254 174.900 -0.046 0.000 1.158 283 G CA 0.711 45.795 45.100 -0.027 0.000 0.771 283 G HN 0.316 nan 8.290 nan 0.000 0.545 284 N N 0.377 119.049 118.700 -0.047 0.000 2.309 284 N HA 0.005 4.745 4.740 -0.000 0.000 0.182 284 N C 2.192 177.756 175.510 0.090 0.000 1.018 284 N CA 0.402 53.439 53.050 -0.021 0.000 0.876 284 N CB -0.237 38.221 38.487 -0.049 0.000 0.972 284 N HN 0.296 nan 8.380 nan 0.000 0.434 285 L N 0.470 121.718 121.223 0.042 0.000 2.131 285 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 285 L C 1.685 178.603 176.870 0.080 0.000 1.092 285 L CA 0.627 55.522 54.840 0.092 0.000 0.759 285 L CB -0.241 41.783 42.059 -0.057 0.000 0.903 285 L HN 0.125 nan 8.230 nan 0.000 0.435 286 L N -0.487 120.693 121.223 -0.071 0.000 2.622 286 L HA -0.076 4.264 4.340 -0.000 0.000 0.233 286 L C 2.164 178.916 176.870 -0.195 0.000 1.156 286 L CA 0.887 55.589 54.840 -0.230 0.000 0.866 286 L CB -0.740 41.123 42.059 -0.328 0.000 0.980 286 L HN 0.393 nan 8.230 nan 0.000 0.448 287 T N -4.801 109.675 114.554 -0.129 0.000 3.107 287 T HA 0.001 4.351 4.350 -0.000 0.000 0.249 287 T C 0.315 174.786 174.700 -0.381 0.000 1.096 287 T CA -0.096 61.858 62.100 -0.243 0.000 1.012 287 T CB -0.262 68.458 68.868 -0.245 0.000 0.977 287 T HN 0.058 nan 8.240 nan 0.000 0.527 288 Y N 2.170 122.343 120.300 -0.212 0.000 2.454 288 Y HA 0.370 4.920 4.550 -0.000 0.000 0.345 288 Y C -1.639 173.937 175.900 -0.541 0.000 0.970 288 Y CA -2.671 55.187 58.100 -0.403 0.000 1.204 288 Y CB 1.421 39.526 38.460 -0.592 0.000 1.122 288 Y HN 0.061 nan 8.280 nan 0.000 0.514 289 P HA -0.252 nan 4.420 nan 0.000 0.217 289 P C 1.121 178.393 177.300 -0.046 0.000 1.151 289 P CA 1.756 64.757 63.100 -0.165 0.000 0.849 289 P CB -0.073 31.580 31.700 -0.077 0.000 0.787 290 F N -2.539 117.498 119.950 0.145 0.000 2.407 290 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 290 F C 1.850 177.703 175.800 0.087 0.000 1.097 290 F CA 0.390 58.456 58.000 0.110 0.000 1.422 290 F CB -1.863 37.211 39.000 0.124 0.000 1.067 290 F HN -0.267 nan 8.300 nan 0.000 0.539 291 V N 1.083 120.990 119.914 -0.012 0.000 2.323 291 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 291 V C 2.612 178.692 176.094 -0.024 0.000 1.041 291 V CA 1.622 63.933 62.300 0.020 0.000 1.025 291 V CB -0.611 31.184 31.823 -0.046 0.000 0.656 291 V HN 0.264 nan 8.190 nan 0.000 0.451 292 R N -0.022 120.415 120.500 -0.105 0.000 2.091 292 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 292 R C 2.349 178.713 176.300 0.105 0.000 1.136 292 R CA 1.974 58.012 56.100 -0.103 0.000 0.959 292 R CB -0.319 29.909 30.300 -0.121 0.000 0.856 292 R HN 0.647 nan 8.270 nan 0.000 0.437 293 E N -0.049 120.209 120.200 0.096 0.000 2.077 293 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 293 E C 2.017 178.682 176.600 0.108 0.000 0.989 293 E CA 1.349 57.818 56.400 0.114 0.000 0.800 293 E CB -0.187 29.582 29.700 0.116 0.000 0.746 293 E HN 0.410 nan 8.360 nan 0.000 0.452 294 G N 0.797 109.661 108.800 0.106 0.000 2.408 294 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 294 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 294 G C 1.527 176.481 174.900 0.089 0.000 1.150 294 G CA 0.709 45.860 45.100 0.085 0.000 0.776 294 G HN 0.203 nan 8.290 nan 0.000 0.542 295 L N 0.101 121.396 121.223 0.120 0.000 2.027 295 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 295 L C 2.993 179.963 176.870 0.168 0.000 1.074 295 L CA 0.389 55.328 54.840 0.165 0.000 0.745 295 L CB -0.516 41.700 42.059 0.263 0.000 0.898 295 L HN 0.066 nan 8.230 nan 0.000 0.433 296 V N 0.219 120.249 119.914 0.193 0.000 2.287 296 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 296 V C 1.844 177.978 176.094 0.068 0.000 1.053 296 V CA 1.872 64.243 62.300 0.118 0.000 1.027 296 V CB -0.632 31.262 31.823 0.118 0.000 0.646 296 V HN 0.516 nan 8.190 nan 0.000 0.447 297 N N 0.126 118.866 118.700 0.066 0.000 2.521 297 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 297 N C 0.614 176.144 175.510 0.034 0.000 1.146 297 N CA 0.220 53.294 53.050 0.041 0.000 0.893 297 N CB -0.064 38.445 38.487 0.036 0.000 0.975 297 N HN 0.405 nan 8.380 nan 0.000 0.451 298 K N -1.193 119.233 120.400 0.044 0.000 3.209 298 K HA -0.152 4.168 4.320 -0.000 0.000 0.289 298 K C 0.728 177.340 176.600 0.020 0.000 1.191 298 K CA 1.272 57.579 56.287 0.034 0.000 0.851 298 K CB -2.867 29.647 32.500 0.023 0.000 1.242 298 K HN 0.516 nan 8.250 nan 0.000 0.480 299 T N -2.540 112.026 114.554 0.020 0.000 3.086 299 T HA 0.389 4.739 4.350 -0.000 0.000 0.250 299 T C 0.541 175.239 174.700 -0.004 0.000 1.074 299 T CA -0.217 61.883 62.100 0.000 0.000 0.988 299 T CB 0.291 69.158 68.868 -0.002 0.000 0.988 299 T HN 0.139 nan 8.240 nan 0.000 0.530 300 L N 0.952 122.185 121.223 0.017 0.000 2.434 300 L HA 0.836 5.176 4.340 -0.000 0.000 0.260 300 L C -1.549 175.341 176.870 0.033 0.000 0.983 300 L CA -1.063 53.788 54.840 0.017 0.000 0.820 300 L CB 1.968 44.050 42.059 0.038 0.000 1.361 300 L HN 0.182 nan 8.230 nan 0.000 0.410 301 A N 3.554 126.389 122.820 0.025 0.000 2.401 301 A HA 0.865 5.185 4.320 -0.000 0.000 0.310 301 A C -1.906 175.712 177.584 0.055 0.000 1.075 301 A CA -0.462 51.602 52.037 0.045 0.000 0.746 301 A CB 1.452 20.475 19.000 0.038 0.000 1.277 301 A HN 0.541 nan 8.150 nan 0.000 0.425 302 L N 1.250 122.510 121.223 0.063 0.000 2.346 302 L HA 0.672 5.012 4.340 -0.000 0.000 0.274 302 L C -0.099 176.791 176.870 0.034 0.000 1.007 302 L CA 0.089 54.959 54.840 0.050 0.000 0.818 302 L CB 1.823 43.904 42.059 0.037 0.000 1.284 302 L HN 0.806 nan 8.230 nan 0.000 0.424 303 K N 1.204 121.600 120.400 -0.006 0.000 2.527 303 K HA 0.764 5.084 4.320 -0.000 0.000 0.260 303 K C -0.786 175.637 176.600 -0.296 0.000 0.937 303 K CA -0.941 55.283 56.287 -0.106 0.000 0.826 303 K CB 2.324 34.823 32.500 -0.002 0.000 1.359 303 K HN 0.705 nan 8.250 nan 0.000 0.434 304 G N 0.065 108.396 108.800 -0.781 0.000 2.420 304 G HA2 0.731 4.691 3.960 -0.000 0.000 0.331 304 G HA3 0.731 4.691 3.960 -0.000 0.000 0.331 304 G C -0.812 173.268 174.900 -1.368 0.000 1.168 304 G CA -0.744 43.623 45.100 -1.222 0.000 0.936 304 G HN 0.588 nan 8.290 nan 0.000 0.479 305 G N -1.253 107.059 108.800 -0.814 0.000 2.642 305 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 305 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 305 G C -2.241 172.506 174.900 -0.255 0.000 1.341 305 G CA -0.764 44.052 45.100 -0.473 0.000 0.916 305 G HN 0.771 nan 8.290 nan 0.000 0.474 306 Y N 0.670 120.634 120.300 -0.560 0.000 2.330 306 Y HA 0.527 5.077 4.550 -0.000 0.000 0.324 306 Y C -2.046 173.617 175.900 -0.395 0.000 1.093 306 Y CA -1.467 56.491 58.100 -0.237 0.000 1.103 306 Y CB 1.618 40.102 38.460 0.040 0.000 1.183 306 Y HN 0.645 nan 8.280 nan 0.000 0.433 307 Y N 6.516 126.364 120.300 -0.754 0.000 2.353 307 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 307 Y C -0.824 174.732 175.900 -0.573 0.000 0.972 307 Y CA -1.266 56.604 58.100 -0.382 0.000 1.157 307 Y CB 0.805 39.312 38.460 0.077 0.000 1.157 307 Y HN 0.666 nan 8.280 nan 0.000 0.495 308 D N 6.903 126.970 120.400 -0.556 0.000 2.467 308 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 308 D C 0.261 176.175 176.300 -0.642 0.000 1.103 308 D CA -0.501 53.123 54.000 -0.627 0.000 0.886 308 D CB -0.131 40.541 40.800 -0.212 0.000 1.025 308 D HN 0.495 nan 8.370 nan 0.000 0.514 309 F N 2.442 121.856 119.950 -0.894 0.000 2.802 309 F HA 0.124 4.651 4.527 -0.000 0.000 0.300 309 F C 1.059 176.717 175.800 -0.237 0.000 1.168 309 F CA -0.344 57.255 58.000 -0.669 0.000 1.433 309 F CB -0.677 37.926 39.000 -0.661 0.000 1.115 309 F HN 0.130 nan 8.300 nan 0.000 0.582 310 V N 0.572 120.466 119.914 -0.034 0.000 2.436 310 V HA -0.048 4.072 4.120 -0.000 0.000 0.240 310 V C 2.321 178.430 176.094 0.025 0.000 1.040 310 V CA 1.264 63.594 62.300 0.050 0.000 1.052 310 V CB -0.337 31.467 31.823 -0.032 0.000 0.707 310 V HN 0.201 nan 8.190 nan 0.000 0.469 311 K N 0.126 120.517 120.400 -0.014 0.000 2.305 311 K HA 0.180 4.500 4.320 -0.000 0.000 0.199 311 K C 1.090 177.722 176.600 0.053 0.000 1.047 311 K CA 0.769 57.067 56.287 0.017 0.000 0.976 311 K CB 0.151 32.658 32.500 0.011 0.000 0.765 311 K HN 0.557 nan 8.250 nan 0.000 0.474 312 G N 2.528 111.368 108.800 0.067 0.000 2.470 312 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.286 312 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.286 312 G C -0.238 174.770 174.900 0.181 0.000 1.115 312 G CA 0.373 45.567 45.100 0.157 0.000 1.122 312 G HN 0.356 nan 8.290 nan 0.000 0.522 313 S N -0.795 115.028 115.700 0.206 0.000 2.651 313 S HA 0.883 5.353 4.470 -0.000 0.000 0.279 313 S C -1.062 173.752 174.600 0.355 0.000 1.148 313 S CA -1.033 57.305 58.200 0.231 0.000 0.837 313 S CB 2.831 66.119 63.200 0.146 0.000 1.138 313 S HN 1.484 nan 8.310 nan 0.000 0.478 314 F N 0.490 120.541 119.950 0.168 0.000 2.573 314 F HA 0.540 5.067 4.527 -0.000 0.000 0.316 314 F C -0.903 175.011 175.800 0.189 0.000 1.148 314 F CA -0.300 57.808 58.000 0.180 0.000 0.940 314 F CB 1.824 40.888 39.000 0.107 0.000 1.214 314 F HN 0.806 nan 8.300 nan 0.000 0.448 315 E N 5.308 125.444 120.200 -0.105 0.000 2.195 315 E HA 0.599 4.949 4.350 -0.000 0.000 0.271 315 E C -1.744 174.933 176.600 0.129 0.000 0.923 315 E CA -1.099 55.386 56.400 0.140 0.000 0.790 315 E CB 2.887 32.725 29.700 0.230 0.000 1.155 315 E HN 0.482 nan 8.360 nan 0.000 0.402 316 L N 3.854 125.278 121.223 0.336 0.000 2.408 316 L HA 0.651 4.991 4.340 -0.000 0.000 0.268 316 L C -1.953 175.166 176.870 0.415 0.000 0.986 316 L CA -0.350 54.673 54.840 0.305 0.000 0.820 316 L CB 0.893 43.152 42.059 0.334 0.000 1.303 316 L HN 0.671 nan 8.230 nan 0.000 0.411 317 W N 3.183 124.547 121.300 0.107 0.000 3.031 317 W HA 0.925 5.585 4.660 -0.000 0.000 0.337 317 W C -0.555 176.022 176.519 0.098 0.000 1.187 317 W CA -0.995 56.401 57.345 0.085 0.000 1.166 317 W CB 1.095 30.586 29.460 0.052 0.000 1.437 317 W HN 0.809 nan 8.180 nan 0.000 0.551 318 G N 1.416 110.380 108.800 0.272 0.000 2.454 318 G HA2 0.676 4.636 3.960 -0.000 0.000 0.329 318 G HA3 0.676 4.636 3.960 -0.000 0.000 0.329 318 G C -2.201 172.820 174.900 0.201 0.000 1.177 318 G CA -1.239 43.956 45.100 0.158 0.000 0.951 318 G HN 0.884 nan 8.290 nan 0.000 0.485 319 L N 0.075 121.384 121.223 0.144 0.000 2.346 319 L HA 0.723 5.063 4.340 -0.000 0.000 0.276 319 L C -0.735 176.223 176.870 0.146 0.000 1.006 319 L CA -0.738 54.197 54.840 0.158 0.000 0.817 319 L CB 2.023 44.160 42.059 0.130 0.000 1.272 319 L HN 0.497 nan 8.230 nan 0.000 0.421 320 E N 4.174 124.465 120.200 0.152 0.000 2.199 320 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 320 E C -1.707 175.014 176.600 0.200 0.000 0.899 320 E CA -0.233 56.251 56.400 0.140 0.000 0.772 320 E CB 2.409 32.163 29.700 0.090 0.000 1.155 320 E HN 0.417 nan 8.360 nan 0.000 0.408 321 F N 1.436 121.405 119.950 0.032 0.000 2.596 321 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 321 F C -0.474 175.336 175.800 0.017 0.000 1.116 321 F CA -0.222 57.792 58.000 0.023 0.000 0.957 321 F CB 1.816 40.830 39.000 0.024 0.000 1.250 321 F HN 0.492 nan 8.300 nan 0.000 0.444 322 G N 4.659 112.890 108.800 -0.949 0.000 2.649 322 G HA2 0.663 4.623 3.960 -0.000 0.000 0.290 322 G HA3 0.663 4.623 3.960 -0.000 0.000 0.290 322 G C -2.541 171.944 174.900 -0.691 0.000 1.426 322 G CA -0.881 43.864 45.100 -0.593 0.000 0.794 322 G HN 0.767 nan 8.290 nan 0.000 0.483 323 L N 0.702 121.725 121.223 -0.334 0.000 2.445 323 L HA 0.735 5.075 4.340 -0.000 0.000 0.262 323 L C -0.432 176.361 176.870 -0.127 0.000 0.974 323 L CA -0.946 53.761 54.840 -0.221 0.000 0.822 323 L CB 2.597 44.583 42.059 -0.123 0.000 1.339 323 L HN 0.848 nan 8.230 nan 0.000 0.409 324 S N 0.256 115.891 115.700 -0.108 0.000 2.566 324 S HA 0.366 4.836 4.470 -0.000 0.000 0.273 324 S C -0.738 173.818 174.600 -0.074 0.000 1.157 324 S CA -0.651 57.503 58.200 -0.076 0.000 0.938 324 S CB 1.891 65.050 63.200 -0.068 0.000 1.087 324 S HN 0.466 nan 8.310 nan 0.000 0.474 325 S N 1.917 117.582 115.700 -0.060 0.000 2.544 325 S HA 0.260 4.730 4.470 -0.000 0.000 0.290 325 S C 1.023 175.585 174.600 -0.062 0.000 1.276 325 S CA 0.132 58.292 58.200 -0.068 0.000 1.075 325 S CB -0.052 63.124 63.200 -0.039 0.000 0.849 325 S HN 0.785 nan 8.310 nan 0.000 0.494 326 T N 5.214 119.699 114.554 -0.115 0.000 3.021 326 T HA 0.302 4.652 4.350 -0.000 0.000 0.245 326 T C -0.186 174.561 174.700 0.078 0.000 1.028 326 T CA 0.463 62.530 62.100 -0.054 0.000 1.139 326 T CB -0.089 68.714 68.868 -0.108 0.000 0.884 326 T HN 0.765 nan 8.240 nan 0.000 0.457 327 F N -0.827 119.117 119.950 -0.010 0.000 2.842 327 F HA 0.698 5.225 4.527 -0.000 0.000 0.319 327 F C -1.536 174.260 175.800 -0.006 0.000 1.159 327 F CA -1.655 56.340 58.000 -0.007 0.000 0.902 327 F CB 1.283 40.278 39.000 -0.007 0.000 1.311 327 F HN -0.210 nan 8.300 nan 0.000 0.453 328 S N 1.812 117.748 115.700 0.393 0.000 2.750 328 S HA 0.757 5.227 4.470 -0.000 0.000 0.276 328 S C -1.279 173.477 174.600 0.261 0.000 1.165 328 S CA 0.016 58.367 58.200 0.252 0.000 1.047 328 S CB 0.641 63.899 63.200 0.096 0.000 1.056 328 S HN 1.810 nan 8.310 nan 0.000 0.481 329 V N 0.000 120.084 119.914 0.284 0.000 2.409 329 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 329 V CA 0.000 62.376 62.300 0.127 0.000 1.235 329 V CB 0.000 31.833 31.823 0.017 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556