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 2zal_1_B DATA FIRST_RESID 179 DATA SEQUENCE TVGAVALDLD GNLAAATSTG GMTNKLPGRV GDSPLVGAGC YANNASVAVS DATA SEQUENCE CTGTGEVFIR ALAAYDIAAL MDYGGLSLAE ACERVVMEKL PALGGSGGLI DATA SEQUENCE AIDHEGNVAL PFNTEGMYRA WGYAGDTPTT GIYRE 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 179 T HA 0.000 nan 4.350 nan 0.000 0.228 179 T C 0.000 174.683 174.700 -0.028 0.000 1.109 179 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 179 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 180 V N -0.771 119.127 119.914 -0.027 0.000 3.102 180 V HA 1.137 5.257 4.120 0.000 0.000 0.312 180 V C -0.092 175.992 176.094 -0.016 0.000 1.135 180 V CA -0.312 61.975 62.300 -0.021 0.000 1.022 180 V CB 1.742 33.550 31.823 -0.025 0.000 1.056 180 V HN 1.537 nan 8.190 nan 0.000 0.436 181 G N -0.202 108.593 108.800 -0.009 0.000 2.523 181 G HA2 0.919 4.879 3.960 0.000 0.000 0.291 181 G HA3 0.919 4.879 3.960 0.000 0.000 0.291 181 G C -1.231 173.672 174.900 0.005 0.000 1.450 181 G CA -0.174 44.925 45.100 -0.001 0.000 0.790 181 G HN 2.002 nan 8.290 nan 0.000 0.496 182 A N -0.933 121.892 122.820 0.009 0.000 2.547 182 A HA 0.927 5.247 4.320 0.000 0.000 0.297 182 A C -0.674 176.919 177.584 0.014 0.000 1.056 182 A CA -0.088 51.956 52.037 0.012 0.000 0.688 182 A CB 1.638 20.642 19.000 0.007 0.000 1.282 182 A HN 2.282 nan 8.150 nan 0.000 0.400 183 V N -1.503 118.421 119.914 0.016 0.000 2.823 183 V HA 1.041 5.161 4.120 0.000 0.000 0.312 183 V C -0.134 175.966 176.094 0.011 0.000 1.072 183 V CA -0.278 62.030 62.300 0.013 0.000 0.937 183 V CB 1.135 32.967 31.823 0.015 0.000 1.013 183 V HN 2.437 nan 8.190 nan 0.000 0.430 184 A N 3.430 126.256 122.820 0.010 0.000 2.594 184 A HA 0.863 5.183 4.320 0.000 0.000 0.295 184 A C -1.724 175.871 177.584 0.019 0.000 1.071 184 A CA -0.599 51.447 52.037 0.014 0.000 0.685 184 A CB 1.913 20.922 19.000 0.015 0.000 1.285 184 A HN 1.749 nan 8.150 nan 0.000 0.405 185 L N 2.125 123.367 121.223 0.031 0.000 2.325 185 L HA 0.672 5.012 4.340 0.000 0.000 0.281 185 L C -0.445 176.454 176.870 0.048 0.000 1.004 185 L CA -0.295 54.570 54.840 0.042 0.000 0.823 185 L CB 1.260 43.354 42.059 0.058 0.000 1.236 185 L HN 0.857 nan 8.230 nan 0.000 0.415 186 D N 3.187 123.610 120.400 0.039 0.000 2.466 186 D HA 0.182 4.822 4.640 0.000 0.000 0.262 186 D C 1.042 177.367 176.300 0.042 0.000 1.177 186 D CA -0.419 53.603 54.000 0.038 0.000 1.035 186 D CB 0.641 41.456 40.800 0.026 0.000 1.105 186 D HN 0.511 nan 8.370 nan 0.000 0.551 187 L N -0.699 120.546 121.223 0.037 0.000 2.191 187 L HA -0.105 4.235 4.340 0.000 0.000 0.212 187 L C 1.143 178.031 176.870 0.031 0.000 1.103 187 L CA 1.182 56.043 54.840 0.036 0.000 0.769 187 L CB -0.358 41.719 42.059 0.030 0.000 0.908 187 L HN 0.421 nan 8.230 nan 0.000 0.438 188 D N -0.109 120.307 120.400 0.026 0.000 2.349 188 D HA 0.048 4.688 4.640 0.000 0.000 0.224 188 D C 1.584 177.900 176.300 0.027 0.000 1.029 188 D CA 0.994 55.008 54.000 0.023 0.000 0.879 188 D CB 0.488 41.298 40.800 0.017 0.000 0.906 188 D HN 0.384 nan 8.370 nan 0.000 0.528 189 G N 1.017 109.838 108.800 0.035 0.000 2.141 189 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 189 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 189 G C 0.156 175.079 174.900 0.039 0.000 0.982 189 G CA -0.392 44.734 45.100 0.043 0.000 0.662 189 G HN 0.198 nan 8.290 nan 0.000 0.527 190 N N 0.062 118.779 118.700 0.028 0.000 2.518 190 N HA 0.607 5.347 4.740 0.000 0.000 0.283 190 N C 0.273 175.794 175.510 0.019 0.000 1.119 190 N CA -0.072 52.989 53.050 0.018 0.000 0.983 190 N CB 1.467 39.959 38.487 0.009 0.000 1.139 190 N HN 0.297 nan 8.380 nan 0.000 0.465 191 L N 1.069 122.298 121.223 0.010 0.000 2.331 191 L HA 0.787 5.127 4.340 0.000 0.000 0.275 191 L C 0.133 176.992 176.870 -0.019 0.000 1.022 191 L CA -0.670 54.172 54.840 0.004 0.000 0.812 191 L CB 1.565 43.629 42.059 0.008 0.000 1.257 191 L HN 0.533 nan 8.230 nan 0.000 0.435 192 A N 1.855 124.665 122.820 -0.016 0.000 2.606 192 A HA 0.945 5.265 4.320 0.000 0.000 0.293 192 A C -1.583 175.990 177.584 -0.017 0.000 1.082 192 A CA -0.332 51.688 52.037 -0.027 0.000 0.685 192 A CB 1.900 20.889 19.000 -0.018 0.000 1.284 192 A HN 0.763 nan 8.150 nan 0.000 0.408 193 A N -0.206 122.601 122.820 -0.020 0.000 2.515 193 A HA 1.008 5.328 4.320 0.000 0.000 0.298 193 A C -0.428 177.157 177.584 0.001 0.000 1.059 193 A CA 0.023 52.060 52.037 -0.001 0.000 0.698 193 A CB 1.478 20.486 19.000 0.013 0.000 1.289 193 A HN 2.618 nan 8.150 nan 0.000 0.404 194 A N 0.651 123.475 122.820 0.008 0.000 2.515 194 A HA 0.929 5.249 4.320 0.000 0.000 0.298 194 A C -0.564 177.025 177.584 0.008 0.000 1.059 194 A CA -0.465 51.575 52.037 0.006 0.000 0.698 194 A CB 1.613 20.613 19.000 0.000 0.000 1.289 194 A HN 1.134 nan 8.150 nan 0.000 0.404 195 T N 0.746 115.303 114.554 0.006 0.000 2.933 195 T HA 0.720 5.070 4.350 0.000 0.000 0.305 195 T C -0.709 173.987 174.700 -0.006 0.000 1.092 195 T CA -0.455 61.644 62.100 -0.000 0.000 1.008 195 T CB 1.643 70.513 68.868 0.004 0.000 1.102 195 T HN 1.034 nan 8.240 nan 0.000 0.469 196 S N 1.065 116.757 115.700 -0.014 0.000 2.546 196 S HA 0.874 5.344 4.470 0.000 0.000 0.274 196 S C -1.203 173.384 174.600 -0.022 0.000 1.121 196 S CA -0.411 57.780 58.200 -0.016 0.000 0.887 196 S CB 2.081 65.272 63.200 -0.015 0.000 1.094 196 S HN 0.891 nan 8.310 nan 0.000 0.474 197 T N 1.313 115.854 114.554 -0.022 0.000 2.830 197 T HA 0.547 4.897 4.350 0.000 0.000 0.322 197 T C 0.644 175.332 174.700 -0.020 0.000 1.501 197 T CA 0.168 62.252 62.100 -0.025 0.000 1.036 197 T CB 0.958 69.805 68.868 -0.034 0.000 1.379 197 T HN 0.820 nan 8.240 nan 0.000 0.493 198 G N 0.272 109.060 108.800 -0.020 0.000 3.042 198 G HA2 0.510 4.470 3.960 0.000 0.000 0.212 198 G HA3 0.510 4.470 3.960 0.000 0.000 0.212 198 G C 1.000 175.891 174.900 -0.015 0.000 1.166 198 G CA 0.596 45.687 45.100 -0.016 0.000 0.767 198 G HN 1.562 nan 8.290 nan 0.000 0.546 199 G N 0.089 108.877 108.800 -0.020 0.000 2.484 199 G HA2 -0.178 3.782 3.960 0.000 0.000 0.225 199 G HA3 -0.178 3.782 3.960 0.000 0.000 0.225 199 G C -0.166 174.723 174.900 -0.019 0.000 1.250 199 G CA -0.197 44.891 45.100 -0.020 0.000 0.926 199 G HN 0.361 nan 8.290 nan 0.000 0.581 200 M N 0.943 120.536 119.600 -0.012 0.000 2.364 200 M HA 0.434 4.914 4.480 0.000 0.000 0.334 200 M C 0.427 176.726 176.300 -0.002 0.000 1.107 200 M CA -0.550 54.746 55.300 -0.007 0.000 0.988 200 M CB 1.917 34.515 32.600 -0.004 0.000 1.673 200 M HN 0.556 nan 8.290 nan 0.000 0.441 201 T N 2.866 117.421 114.554 0.001 0.000 2.891 201 T HA -0.059 4.291 4.350 0.000 0.000 0.296 201 T C 0.919 175.622 174.700 0.005 0.000 1.025 201 T CA 1.010 63.111 62.100 0.003 0.000 1.149 201 T CB -0.205 68.666 68.868 0.006 0.000 1.007 201 T HN 0.868 nan 8.240 nan 0.000 0.528 202 N N 0.554 119.256 118.700 0.004 0.000 2.800 202 N HA -0.172 4.568 4.740 0.000 0.000 0.250 202 N C 0.039 175.552 175.510 0.005 0.000 1.078 202 N CA 1.332 54.385 53.050 0.005 0.000 0.804 202 N CB -1.002 37.489 38.487 0.007 0.000 1.135 202 N HN 0.884 nan 8.380 nan 0.000 0.565 203 K N 0.385 120.788 120.400 0.004 0.000 2.380 203 K HA 0.121 4.441 4.320 0.000 0.000 0.267 203 K C 0.356 176.959 176.600 0.004 0.000 0.990 203 K CA -0.228 56.062 56.287 0.005 0.000 0.946 203 K CB 0.525 33.027 32.500 0.003 0.000 0.937 203 K HN 0.217 nan 8.250 nan 0.000 0.491 204 L N 2.672 123.898 121.223 0.005 0.000 2.490 204 L HA 0.102 4.442 4.340 0.000 0.000 0.274 204 L C -1.887 174.985 176.870 0.004 0.000 1.201 204 L CA -1.968 52.874 54.840 0.005 0.000 0.869 204 L CB -0.095 41.967 42.059 0.006 0.000 1.123 204 L HN 0.539 nan 8.230 nan 0.000 0.484 205 P HA 0.030 nan 4.420 nan 0.000 0.264 205 P C 0.779 178.081 177.300 0.003 0.000 1.183 205 P CA 0.729 63.830 63.100 0.002 0.000 0.763 205 P CB 0.727 32.428 31.700 0.002 0.000 0.807 206 G N 1.593 110.394 108.800 0.003 0.000 2.195 206 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 206 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 206 G C 0.421 175.323 174.900 0.004 0.000 0.984 206 G CA -0.437 44.665 45.100 0.003 0.000 0.633 206 G HN 0.713 nan 8.290 nan 0.000 0.525 207 R N 0.848 121.350 120.500 0.005 0.000 2.442 207 R HA 0.473 4.813 4.340 0.000 0.000 0.291 207 R C -0.632 175.671 176.300 0.005 0.000 1.069 207 R CA 0.226 56.330 56.100 0.006 0.000 1.022 207 R CB 0.763 31.067 30.300 0.006 0.000 0.976 207 R HN 0.270 nan 8.270 nan 0.000 0.443 208 V N 4.400 124.318 119.914 0.008 0.000 2.487 208 V HA 0.472 4.592 4.120 0.000 0.000 0.298 208 V C 0.895 176.996 176.094 0.011 0.000 1.028 208 V CA -0.548 61.756 62.300 0.007 0.000 0.860 208 V CB 1.691 33.519 31.823 0.009 0.000 0.991 208 V HN 0.966 nan 8.190 nan 0.000 0.427 209 G N 2.201 111.004 108.800 0.006 0.000 2.641 209 G HA2 0.290 4.250 3.960 0.000 0.000 0.239 209 G HA3 0.290 4.250 3.960 0.000 0.000 0.239 209 G C 0.631 175.539 174.900 0.014 0.000 1.402 209 G CA 0.388 45.492 45.100 0.006 0.000 1.046 209 G HN 0.706 nan 8.290 nan 0.000 0.565 210 D N -0.895 119.511 120.400 0.009 0.000 2.277 210 D HA -0.059 4.581 4.640 0.000 0.000 0.208 210 D C 2.111 178.422 176.300 0.018 0.000 0.962 210 D CA 1.040 55.060 54.000 0.034 0.000 0.865 210 D CB -0.285 40.553 40.800 0.063 0.000 0.939 210 D HN 0.195 nan 8.370 nan 0.000 0.510 211 S N 1.461 117.154 115.700 -0.012 0.000 2.368 211 S HA -0.057 4.413 4.470 0.000 0.000 0.225 211 S C -0.745 173.861 174.600 0.010 0.000 1.030 211 S CA 1.306 59.499 58.200 -0.012 0.000 0.999 211 S CB -0.894 62.289 63.200 -0.029 0.000 0.844 211 S HN 0.435 nan 8.310 nan 0.000 0.459 212 P HA 0.226 nan 4.420 nan 0.000 0.255 212 P C -0.369 176.948 177.300 0.029 0.000 1.248 212 P CA 0.300 63.410 63.100 0.017 0.000 0.807 212 P CB -0.065 31.641 31.700 0.011 0.000 1.150 213 L N 0.544 121.791 121.223 0.039 0.000 2.264 213 L HA 0.306 4.646 4.340 0.000 0.000 0.289 213 L C 0.413 177.325 176.870 0.071 0.000 1.044 213 L CA -1.143 53.725 54.840 0.047 0.000 0.807 213 L CB 1.885 43.971 42.059 0.045 0.000 1.192 213 L HN -0.331 nan 8.230 nan 0.000 0.425 214 V N 3.509 123.467 119.914 0.073 0.000 2.599 214 V HA 0.158 4.278 4.120 0.000 0.000 0.300 214 V C 1.296 177.465 176.094 0.126 0.000 1.034 214 V CA 1.615 63.987 62.300 0.120 0.000 1.115 214 V CB 0.642 32.528 31.823 0.105 0.000 0.934 214 V HN 1.151 nan 8.190 nan 0.000 0.485 215 G N 3.777 112.699 108.800 0.203 0.000 2.253 215 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 215 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 215 G C 0.817 175.792 174.900 0.124 0.000 0.998 215 G CA 0.649 45.823 45.100 0.124 0.000 0.621 215 G HN 1.240 nan 8.290 nan 0.000 0.524 216 A N -0.197 122.699 122.820 0.127 0.000 1.963 216 A HA 0.650 4.970 4.320 0.000 0.000 0.211 216 A C 2.443 180.140 177.584 0.188 0.000 1.380 216 A CA 1.637 53.762 52.037 0.147 0.000 0.690 216 A CB -0.580 18.492 19.000 0.120 0.000 1.060 216 A HN 1.482 nan 8.150 nan 0.000 0.498 217 G N -2.091 106.790 108.800 0.135 0.000 2.921 217 G HA2 0.334 4.294 3.960 0.000 0.000 0.213 217 G HA3 0.334 4.294 3.960 0.000 0.000 0.213 217 G C 0.104 175.066 174.900 0.103 0.000 1.143 217 G CA 0.860 46.019 45.100 0.099 0.000 0.764 217 G HN 0.726 nan 8.290 nan 0.000 0.542 218 C N -0.586 118.795 119.300 0.134 0.000 2.891 218 C HA 0.795 5.255 4.460 0.000 0.000 0.342 218 C C -2.128 173.002 174.990 0.233 0.000 1.126 218 C CA -1.182 57.917 59.018 0.136 0.000 1.322 218 C CB 0.698 28.487 27.740 0.081 0.000 1.763 218 C HN 0.337 nan 8.230 nan 0.000 0.491 219 Y N 3.541 123.881 120.300 0.066 0.000 2.521 219 Y HA 0.687 5.237 4.550 -0.000 0.000 0.328 219 Y C -0.927 175.011 175.900 0.064 0.000 1.151 219 Y CA 0.333 58.482 58.100 0.082 0.000 1.054 219 Y CB 1.530 40.068 38.460 0.130 0.000 1.338 219 Y HN 1.205 nan 8.280 nan 0.000 0.453 220 A N 4.667 127.063 122.820 -0.706 0.000 2.517 220 A HA 0.692 5.012 4.320 0.000 0.000 0.297 220 A C -2.052 175.174 177.584 -0.595 0.000 1.050 220 A CA -0.658 51.102 52.037 -0.462 0.000 0.694 220 A CB 1.669 20.557 19.000 -0.187 0.000 1.277 220 A HN 0.651 nan 8.150 nan 0.000 0.400 221 N N 1.363 119.886 118.700 -0.296 0.000 2.503 221 N HA 0.170 4.910 4.740 0.000 0.000 0.287 221 N C -0.313 175.181 175.510 -0.028 0.000 1.096 221 N CA -0.446 52.520 53.050 -0.141 0.000 0.936 221 N CB 1.512 40.003 38.487 0.007 0.000 1.570 221 N HN 0.486 nan 8.380 nan 0.000 0.504 222 N N 1.888 120.572 118.700 -0.026 0.000 2.348 222 N HA -0.082 4.658 4.740 0.000 0.000 0.185 222 N C 1.246 176.744 175.510 -0.021 0.000 1.019 222 N CA 1.374 54.422 53.050 -0.003 0.000 0.880 222 N CB 0.082 38.563 38.487 -0.010 0.000 0.965 222 N HN 0.677 nan 8.380 nan 0.000 0.437 223 A N -0.861 121.932 122.820 -0.046 0.000 2.208 223 A HA 0.120 4.440 4.320 0.000 0.000 0.209 223 A C 1.853 179.358 177.584 -0.131 0.000 1.161 223 A CA 1.226 53.182 52.037 -0.136 0.000 0.782 223 A CB 0.026 18.982 19.000 -0.073 0.000 0.816 223 A HN 0.400 nan 8.150 nan 0.000 0.477 224 S N -2.973 112.747 115.700 0.033 0.000 4.207 224 S HA 0.516 4.986 4.470 0.000 0.000 0.177 224 S C 0.003 174.708 174.600 0.176 0.000 0.981 224 S CA 0.488 58.767 58.200 0.130 0.000 1.097 224 S CB 0.285 63.517 63.200 0.054 0.000 1.525 224 S HN 0.837 nan 8.310 nan 0.000 0.686 225 V N 0.570 120.561 119.914 0.128 0.000 3.178 225 V HA 0.804 4.924 4.120 0.000 0.000 0.302 225 V C -1.821 174.328 176.094 0.092 0.000 1.262 225 V CA -0.280 62.081 62.300 0.102 0.000 1.030 225 V CB 1.880 33.752 31.823 0.082 0.000 1.074 225 V HN 1.119 nan 8.190 nan 0.000 0.438 226 A N 3.851 126.707 122.820 0.060 0.000 2.331 226 A HA 0.908 5.228 4.320 0.000 0.000 0.320 226 A C -1.326 176.300 177.584 0.070 0.000 1.138 226 A CA -0.480 51.585 52.037 0.046 0.000 0.790 226 A CB 1.621 20.629 19.000 0.013 0.000 1.206 226 A HN 1.115 nan 8.150 nan 0.000 0.470 227 V N 1.237 121.214 119.914 0.105 0.000 2.760 227 V HA 0.753 4.873 4.120 0.000 0.000 0.309 227 V C -0.120 176.036 176.094 0.103 0.000 1.077 227 V CA -0.487 61.878 62.300 0.108 0.000 0.910 227 V CB 2.071 33.981 31.823 0.146 0.000 1.008 227 V HN 0.972 nan 8.190 nan 0.000 0.424 228 S N 2.827 118.575 115.700 0.080 0.000 2.557 228 S HA 0.680 5.150 4.470 0.000 0.000 0.291 228 S C -0.684 173.955 174.600 0.065 0.000 1.116 228 S CA -0.335 57.905 58.200 0.066 0.000 0.992 228 S CB 1.110 64.332 63.200 0.037 0.000 1.028 228 S HN 0.833 nan 8.310 nan 0.000 0.484 229 C N 2.224 121.554 119.300 0.051 0.000 2.486 229 C HA 0.992 5.452 4.460 0.000 0.000 0.348 229 C C 0.438 175.338 174.990 -0.151 0.000 1.203 229 C CA -0.482 58.546 59.018 0.016 0.000 1.911 229 C CB 1.340 29.137 27.740 0.096 0.000 2.340 229 C HN 0.918 nan 8.230 nan 0.000 0.511 230 T N -0.520 113.872 114.554 -0.270 0.000 2.932 230 T HA 0.712 5.062 4.350 0.000 0.000 0.318 230 T C -0.399 174.025 174.700 -0.461 0.000 1.265 230 T CA 0.889 62.799 62.100 -0.316 0.000 1.036 230 T CB 1.342 70.130 68.868 -0.133 0.000 1.209 230 T HN 2.030 nan 8.240 nan 0.000 0.484 231 G N 1.663 110.220 108.800 -0.405 0.000 2.260 231 G HA2 0.215 4.175 3.960 0.000 0.000 0.250 231 G HA3 0.215 4.175 3.960 0.000 0.000 0.250 231 G C -0.296 174.486 174.900 -0.197 0.000 1.340 231 G CA 0.113 45.069 45.100 -0.240 0.000 1.056 231 G HN 1.610 nan 8.290 nan 0.000 0.471 232 T N -0.097 114.477 114.554 0.034 0.000 2.848 232 T HA 0.482 4.832 4.350 0.000 0.000 0.283 232 T C 1.685 176.474 174.700 0.148 0.000 0.919 232 T CA 0.913 63.072 62.100 0.099 0.000 1.071 232 T CB 0.754 69.715 68.868 0.155 0.000 0.912 232 T HN 1.777 nan 8.240 nan 0.000 0.570 233 G N 2.711 111.524 108.800 0.022 0.000 2.422 233 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 233 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 233 G C 1.308 176.283 174.900 0.124 0.000 1.146 233 G CA 0.243 45.352 45.100 0.016 0.000 0.769 233 G HN 0.630 nan 8.290 nan 0.000 0.547 234 E N 0.069 120.331 120.200 0.104 0.000 2.085 234 E HA -0.077 4.273 4.350 0.000 0.000 0.194 234 E C 2.753 179.426 176.600 0.121 0.000 0.994 234 E CA 0.777 57.233 56.400 0.093 0.000 0.801 234 E CB -0.323 29.416 29.700 0.064 0.000 0.743 234 E HN 0.299 nan 8.360 nan 0.000 0.453 235 V N 0.081 120.094 119.914 0.165 0.000 2.453 235 V HA -0.174 3.946 4.120 0.000 0.000 0.247 235 V C 1.698 177.869 176.094 0.128 0.000 1.048 235 V CA 1.295 63.669 62.300 0.123 0.000 1.049 235 V CB -0.484 31.397 31.823 0.098 0.000 0.672 235 V HN 0.188 nan 8.190 nan 0.000 0.457 236 F N -0.021 119.941 119.950 0.020 0.000 2.234 236 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 236 F C 2.106 177.920 175.800 0.023 0.000 1.087 236 F CA 1.214 59.228 58.000 0.023 0.000 1.340 236 F CB -0.602 38.414 39.000 0.026 0.000 1.031 236 F HN 0.085 nan 8.300 nan 0.000 0.500 237 I N -0.284 120.404 120.570 0.197 0.000 2.142 237 I HA -0.289 3.881 4.170 0.000 0.000 0.240 237 I C 2.373 178.531 176.117 0.069 0.000 1.078 237 I CA 1.399 62.765 61.300 0.111 0.000 1.343 237 I CB -0.434 37.614 38.000 0.081 0.000 1.046 237 I HN -0.010 nan 8.210 nan 0.000 0.405 238 R N 0.687 121.221 120.500 0.057 0.000 2.148 238 R HA -0.036 4.304 4.340 0.000 0.000 0.227 238 R C 2.107 178.414 176.300 0.013 0.000 1.103 238 R CA 1.292 57.410 56.100 0.030 0.000 0.983 238 R CB -0.298 30.017 30.300 0.025 0.000 0.874 238 R HN 0.356 nan 8.270 nan 0.000 0.451 239 A N 0.560 123.379 122.820 -0.002 0.000 2.238 239 A HA 0.130 4.450 4.320 0.000 0.000 0.210 239 A C 0.357 177.934 177.584 -0.011 0.000 1.179 239 A CA -0.188 51.830 52.037 -0.033 0.000 0.827 239 A CB 0.316 19.250 19.000 -0.109 0.000 0.856 239 A HN 0.178 nan 8.150 nan 0.000 0.488 240 L N -1.603 119.637 121.223 0.027 0.000 3.879 240 L HA -0.304 4.036 4.340 0.000 0.000 0.481 240 L C 1.743 178.642 176.870 0.049 0.000 1.232 240 L CA 0.752 55.626 54.840 0.057 0.000 0.736 240 L CB -2.842 39.258 42.059 0.068 0.000 1.511 240 L HN 0.535 nan 8.230 nan 0.000 0.830 241 A N 0.442 123.286 122.820 0.040 0.000 1.883 241 A HA -0.051 4.269 4.320 0.000 0.000 0.217 241 A C 2.293 179.898 177.584 0.036 0.000 1.186 241 A CA 2.278 54.306 52.037 -0.015 0.000 0.624 241 A CB -0.084 18.857 19.000 -0.099 0.000 0.822 241 A HN 0.797 nan 8.150 nan 0.000 0.444 242 A N -1.858 121.028 122.820 0.111 0.000 1.873 242 A HA -0.091 4.229 4.320 0.000 0.000 0.215 242 A C 2.173 179.754 177.584 -0.004 0.000 1.186 242 A CA 1.636 53.739 52.037 0.111 0.000 0.616 242 A CB -0.795 18.323 19.000 0.197 0.000 0.823 242 A HN 0.679 nan 8.150 nan 0.000 0.442 243 Y N 0.657 120.833 120.300 -0.206 0.000 2.293 243 Y HA -0.146 4.405 4.550 0.000 0.000 0.291 243 Y C 1.946 177.686 175.900 -0.267 0.000 1.137 243 Y CA 1.653 59.486 58.100 -0.444 0.000 1.202 243 Y CB -0.262 37.932 38.460 -0.443 0.000 0.990 243 Y HN 0.436 nan 8.280 nan 0.000 0.537 244 D N -0.260 120.046 120.400 -0.156 0.000 2.178 244 D HA -0.175 4.465 4.640 0.000 0.000 0.201 244 D C 2.072 178.238 176.300 -0.223 0.000 0.980 244 D CA 1.200 55.096 54.000 -0.173 0.000 0.842 244 D CB -0.121 40.632 40.800 -0.079 0.000 0.948 244 D HN 0.277 nan 8.370 nan 0.000 0.472 245 I N 0.893 121.355 120.570 -0.180 0.000 2.127 245 I HA -0.238 3.932 4.170 0.000 0.000 0.241 245 I C 2.479 178.463 176.117 -0.221 0.000 1.075 245 I CA 1.234 62.446 61.300 -0.146 0.000 1.334 245 I CB -1.512 36.448 38.000 -0.067 0.000 1.040 245 I HN 0.017 nan 8.210 nan 0.000 0.405 246 A N 0.876 123.497 122.820 -0.332 0.000 1.883 246 A HA -0.158 4.162 4.320 0.000 0.000 0.217 246 A C 2.550 179.787 177.584 -0.578 0.000 1.186 246 A CA 2.310 54.099 52.037 -0.413 0.000 0.624 246 A CB -0.854 17.829 19.000 -0.528 0.000 0.822 246 A HN 0.445 nan 8.150 nan 0.000 0.444 247 A N -0.632 121.723 122.820 -0.775 0.000 1.930 247 A HA 0.057 4.377 4.320 0.000 0.000 0.217 247 A C 2.148 179.493 177.584 -0.400 0.000 1.175 247 A CA 1.343 52.942 52.037 -0.731 0.000 0.627 247 A CB -0.526 18.169 19.000 -0.509 0.000 0.815 247 A HN 0.461 nan 8.150 nan 0.000 0.443 248 L N -1.085 119.983 121.223 -0.258 0.000 2.093 248 L HA -0.186 4.154 4.340 0.000 0.000 0.208 248 L C 2.837 179.630 176.870 -0.127 0.000 1.085 248 L CA 1.323 56.080 54.840 -0.138 0.000 0.755 248 L CB -0.404 41.591 42.059 -0.106 0.000 0.904 248 L HN 0.430 nan 8.230 nan 0.000 0.435 249 M N -0.995 118.507 119.600 -0.163 0.000 2.098 249 M HA -0.188 4.292 4.480 0.000 0.000 0.262 249 M C 1.955 178.180 176.300 -0.125 0.000 1.072 249 M CA 1.545 56.777 55.300 -0.113 0.000 1.133 249 M CB -0.502 32.045 32.600 -0.088 0.000 1.344 249 M HN 0.148 nan 8.290 nan 0.000 0.414 250 D N -0.183 120.058 120.400 -0.264 0.000 2.097 250 D HA -0.149 4.491 4.640 0.000 0.000 0.197 250 D C 1.485 177.718 176.300 -0.111 0.000 0.984 250 D CA 1.729 55.548 54.000 -0.302 0.000 0.826 250 D CB 0.148 40.540 40.800 -0.680 0.000 0.973 250 D HN 0.344 nan 8.370 nan 0.000 0.460 251 Y N -1.264 119.011 120.300 -0.041 0.000 2.498 251 Y HA 0.397 4.947 4.550 0.000 0.000 0.259 251 Y C 2.263 178.148 175.900 -0.025 0.000 1.086 251 Y CA 0.275 58.359 58.100 -0.026 0.000 1.287 251 Y CB -0.353 38.093 38.460 -0.025 0.000 1.146 251 Y HN -0.010 nan 8.280 nan 0.000 0.523 252 G N -0.774 108.072 108.800 0.078 0.000 2.939 252 G HA2 0.328 4.288 3.960 0.000 0.000 0.210 252 G HA3 0.328 4.288 3.960 0.000 0.000 0.210 252 G C 1.487 176.397 174.900 0.017 0.000 1.160 252 G CA 0.323 45.446 45.100 0.038 0.000 0.770 252 G HN 0.517 nan 8.290 nan 0.000 0.543 253 G N -0.236 108.572 108.800 0.013 0.000 2.153 253 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 253 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 253 G C 0.355 175.251 174.900 -0.006 0.000 0.994 253 G CA 0.310 45.415 45.100 0.008 0.000 0.698 253 G HN 0.460 nan 8.290 nan 0.000 0.521 254 L N 1.363 122.573 121.223 -0.021 0.000 2.375 254 L HA 0.512 4.852 4.340 0.000 0.000 0.271 254 L C 1.590 178.442 176.870 -0.030 0.000 1.107 254 L CA -0.081 54.743 54.840 -0.028 0.000 0.806 254 L CB 1.224 43.260 42.059 -0.039 0.000 1.146 254 L HN 0.453 nan 8.230 nan 0.000 0.447 255 S N 1.463 117.145 115.700 -0.031 0.000 2.596 255 S HA 0.036 4.506 4.470 0.000 0.000 0.260 255 S C 0.896 175.468 174.600 -0.046 0.000 1.336 255 S CA -0.558 57.620 58.200 -0.037 0.000 0.993 255 S CB 0.844 64.022 63.200 -0.037 0.000 0.923 255 S HN 0.566 nan 8.310 nan 0.000 0.567 256 L N 1.740 122.931 121.223 -0.053 0.000 2.012 256 L HA 0.005 4.345 4.340 0.000 0.000 0.210 256 L C 2.674 179.511 176.870 -0.056 0.000 1.073 256 L CA 2.542 57.349 54.840 -0.056 0.000 0.748 256 L CB -1.573 40.447 42.059 -0.065 0.000 0.891 256 L HN 0.945 nan 8.230 nan 0.000 0.431 257 A N -0.915 121.871 122.820 -0.057 0.000 1.902 257 A HA -0.237 4.083 4.320 0.000 0.000 0.217 257 A C 2.158 179.713 177.584 -0.049 0.000 1.181 257 A CA 1.896 53.900 52.037 -0.055 0.000 0.623 257 A CB -0.650 18.318 19.000 -0.054 0.000 0.818 257 A HN 0.630 nan 8.150 nan 0.000 0.443 258 E N -0.313 119.861 120.200 -0.044 0.000 2.072 258 E HA -0.056 4.294 4.350 0.000 0.000 0.191 258 E C 2.308 178.880 176.600 -0.046 0.000 0.985 258 E CA 0.924 57.299 56.400 -0.041 0.000 0.801 258 E CB -0.277 29.401 29.700 -0.036 0.000 0.750 258 E HN 0.616 nan 8.360 nan 0.000 0.452 259 A N 0.632 123.422 122.820 -0.050 0.000 1.898 259 A HA -0.174 4.146 4.320 0.000 0.000 0.216 259 A C 2.377 179.928 177.584 -0.055 0.000 1.181 259 A CA 1.066 53.069 52.037 -0.058 0.000 0.620 259 A CB -0.794 18.165 19.000 -0.069 0.000 0.819 259 A HN 0.357 nan 8.150 nan 0.000 0.442 260 C N -1.055 118.217 119.300 -0.048 0.000 2.429 260 C HA -0.045 4.415 4.460 0.000 0.000 0.277 260 C C 2.708 177.673 174.990 -0.042 0.000 1.262 260 C CA 1.364 60.358 59.018 -0.039 0.000 1.733 260 C CB -0.952 26.767 27.740 -0.034 0.000 2.010 260 C HN 0.813 nan 8.230 nan 0.000 0.483 261 E N 1.137 121.308 120.200 -0.047 0.000 2.077 261 E HA -0.224 4.126 4.350 0.000 0.000 0.193 261 E C 2.248 178.817 176.600 -0.051 0.000 0.989 261 E CA 1.428 57.798 56.400 -0.050 0.000 0.800 261 E CB -0.192 29.479 29.700 -0.049 0.000 0.746 261 E HN 0.463 nan 8.360 nan 0.000 0.452 262 R N -0.187 120.282 120.500 -0.051 0.000 2.073 262 R HA -0.085 4.255 4.340 0.000 0.000 0.234 262 R C 2.113 178.375 176.300 -0.063 0.000 1.134 262 R CA 1.797 57.866 56.100 -0.052 0.000 0.952 262 R CB -0.738 29.532 30.300 -0.049 0.000 0.850 262 R HN 0.176 nan 8.270 nan 0.000 0.433 263 V N -0.609 119.262 119.914 -0.071 0.000 2.283 263 V HA -0.161 3.959 4.120 0.000 0.000 0.243 263 V C 2.176 178.202 176.094 -0.112 0.000 1.039 263 V CA 1.767 64.009 62.300 -0.097 0.000 1.016 263 V CB -0.179 31.586 31.823 -0.097 0.000 0.650 263 V HN 0.216 nan 8.190 nan 0.000 0.449 264 V N -0.990 118.877 119.914 -0.078 0.000 2.599 264 V HA -0.063 4.057 4.120 0.000 0.000 0.245 264 V C 2.130 178.194 176.094 -0.050 0.000 1.046 264 V CA 1.226 63.492 62.300 -0.057 0.000 1.065 264 V CB -0.289 31.537 31.823 0.004 0.000 0.703 264 V HN 0.389 nan 8.190 nan 0.000 0.464 265 M N -0.867 118.700 119.600 -0.054 0.000 2.509 265 M HA 0.172 4.652 4.480 0.000 0.000 0.250 265 M C 1.560 177.831 176.300 -0.049 0.000 1.132 265 M CA 0.887 56.155 55.300 -0.053 0.000 1.080 265 M CB -0.433 32.130 32.600 -0.061 0.000 1.408 265 M HN 0.416 nan 8.290 nan 0.000 0.484 266 E N -0.286 119.882 120.200 -0.053 0.000 2.756 266 E HA 0.088 4.438 4.350 0.000 0.000 0.192 266 E C 1.765 178.332 176.600 -0.054 0.000 1.022 266 E CA 0.023 56.395 56.400 -0.048 0.000 1.224 266 E CB 0.714 30.387 29.700 -0.044 0.000 1.252 266 E HN 0.226 nan 8.360 nan 0.000 0.494 267 K N 1.065 121.424 120.400 -0.068 0.000 2.007 267 K HA 0.011 4.331 4.320 0.000 0.000 0.206 267 K C 2.234 178.778 176.600 -0.093 0.000 1.047 267 K CA 0.896 57.139 56.287 -0.075 0.000 0.937 267 K CB -0.050 32.400 32.500 -0.084 0.000 0.718 267 K HN 0.012 nan 8.250 nan 0.000 0.438 268 L N 0.779 121.920 121.223 -0.136 0.000 1.989 268 L HA -0.167 4.173 4.340 0.000 0.000 0.211 268 L C -0.809 176.009 176.870 -0.087 0.000 1.071 268 L CA 1.505 56.242 54.840 -0.173 0.000 0.749 268 L CB -1.438 40.440 42.059 -0.301 0.000 0.890 268 L HN 0.125 nan 8.230 nan 0.000 0.431 269 P HA -0.172 nan 4.420 nan 0.000 0.215 269 P C 1.446 178.733 177.300 -0.021 0.000 1.153 269 P CA 1.818 64.904 63.100 -0.023 0.000 0.853 269 P CB -0.046 31.642 31.700 -0.020 0.000 0.788 270 A N -0.626 122.176 122.820 -0.031 0.000 1.972 270 A HA -0.129 4.191 4.320 0.000 0.000 0.219 270 A C 2.046 179.617 177.584 -0.021 0.000 1.169 270 A CA 1.332 53.354 52.037 -0.024 0.000 0.635 270 A CB -1.583 17.401 19.000 -0.028 0.000 0.810 270 A HN 0.165 nan 8.150 nan 0.000 0.446 271 L N -1.380 119.826 121.223 -0.028 0.000 2.591 271 L HA 0.214 4.554 4.340 0.000 0.000 0.228 271 L C 1.497 178.364 176.870 -0.005 0.000 1.133 271 L CA 0.499 55.326 54.840 -0.021 0.000 0.880 271 L CB -0.130 41.908 42.059 -0.034 0.000 1.033 271 L HN 0.574 nan 8.230 nan 0.000 0.450 272 G N 0.120 108.919 108.800 -0.001 0.000 2.130 272 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 272 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 272 G C 0.307 175.228 174.900 0.035 0.000 0.999 272 G CA -0.207 44.903 45.100 0.016 0.000 0.686 272 G HN 0.498 nan 8.290 nan 0.000 0.515 273 G N -0.440 108.379 108.800 0.032 0.000 2.400 273 G HA2 0.868 4.828 3.960 0.000 0.000 0.333 273 G HA3 0.868 4.828 3.960 0.000 0.000 0.333 273 G C -0.025 174.937 174.900 0.104 0.000 1.143 273 G CA 0.495 45.645 45.100 0.085 0.000 0.914 273 G HN 1.484 nan 8.290 nan 0.000 0.480 274 S N -0.339 115.469 115.700 0.180 0.000 2.599 274 S HA 0.979 5.449 4.470 0.000 0.000 0.287 274 S C 0.188 174.966 174.600 0.297 0.000 1.105 274 S CA -0.059 58.253 58.200 0.186 0.000 0.899 274 S CB 2.122 65.394 63.200 0.122 0.000 1.100 274 S HN 2.254 nan 8.310 nan 0.000 0.482 275 G N -0.395 108.573 108.800 0.280 0.000 2.288 275 G HA2 0.526 4.486 3.960 0.000 0.000 0.227 275 G HA3 0.526 4.486 3.960 0.000 0.000 0.227 275 G C -0.352 174.751 174.900 0.339 0.000 1.339 275 G CA 0.092 45.360 45.100 0.280 0.000 1.057 275 G HN 1.867 nan 8.290 nan 0.000 0.470 276 G N -1.552 107.450 108.800 0.337 0.000 2.619 276 G HA2 0.922 4.882 3.960 0.000 0.000 0.305 276 G HA3 0.922 4.882 3.960 0.000 0.000 0.305 276 G C -1.461 173.600 174.900 0.267 0.000 1.330 276 G CA 0.581 45.869 45.100 0.313 0.000 0.789 276 G HN 2.088 nan 8.290 nan 0.000 0.487 277 L N -1.952 119.393 121.223 0.203 0.000 2.720 277 L HA 0.878 5.218 4.340 0.000 0.000 0.261 277 L C -0.756 176.173 176.870 0.098 0.000 1.046 277 L CA -1.236 53.693 54.840 0.148 0.000 0.886 277 L CB 1.607 43.776 42.059 0.184 0.000 1.493 277 L HN 0.933 nan 8.230 nan 0.000 0.407 278 I N -1.197 119.413 120.570 0.067 0.000 2.646 278 I HA 1.055 5.225 4.170 0.000 0.000 0.299 278 I C -0.519 175.615 176.117 0.027 0.000 1.036 278 I CA -0.872 60.449 61.300 0.035 0.000 1.074 278 I CB 1.931 39.948 38.000 0.027 0.000 1.258 278 I HN 1.011 nan 8.210 nan 0.000 0.430 279 A N 6.079 128.896 122.820 -0.005 0.000 2.547 279 A HA 0.856 5.176 4.320 0.000 0.000 0.297 279 A C -1.291 176.270 177.584 -0.039 0.000 1.056 279 A CA -0.495 51.539 52.037 -0.004 0.000 0.688 279 A CB 1.599 20.601 19.000 0.003 0.000 1.282 279 A HN 0.741 nan 8.150 nan 0.000 0.400 280 I N 2.249 122.807 120.570 -0.020 0.000 2.533 280 I HA 0.354 4.524 4.170 0.000 0.000 0.290 280 I C -0.872 175.241 176.117 -0.008 0.000 1.056 280 I CA -0.614 60.667 61.300 -0.031 0.000 1.057 280 I CB 2.350 40.337 38.000 -0.022 0.000 1.240 280 I HN 0.886 nan 8.210 nan 0.000 0.423 281 D N 2.829 123.212 120.400 -0.029 0.000 2.437 281 D HA 0.116 4.756 4.640 0.000 0.000 0.259 281 D C 0.936 177.217 176.300 -0.031 0.000 1.118 281 D CA -0.286 53.697 54.000 -0.028 0.000 1.017 281 D CB 0.471 41.216 40.800 -0.092 0.000 1.120 281 D HN 0.687 nan 8.370 nan 0.000 0.541 282 H N -1.943 117.132 119.070 0.008 0.000 2.518 282 H HA 0.061 4.617 4.556 0.000 0.000 0.289 282 H C 0.739 176.079 175.328 0.020 0.000 1.051 282 H CA 1.321 57.377 56.048 0.013 0.000 1.280 282 H CB -0.184 29.584 29.762 0.009 0.000 1.380 282 H HN 0.515 nan 8.280 nan 0.000 0.566 283 E N 0.076 120.034 120.200 -0.402 0.000 2.479 283 E HA 0.132 4.482 4.350 0.000 0.000 0.193 283 E C 1.118 177.677 176.600 -0.068 0.000 1.049 283 E CA 0.209 56.476 56.400 -0.222 0.000 0.870 283 E CB 0.466 29.988 29.700 -0.296 0.000 0.944 283 E HN 0.765 nan 8.360 nan 0.000 0.492 284 G N 1.829 110.614 108.800 -0.024 0.000 2.157 284 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 284 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 284 G C -0.021 174.941 174.900 0.103 0.000 0.979 284 G CA -0.310 44.839 45.100 0.082 0.000 0.650 284 G HN 0.156 nan 8.290 nan 0.000 0.529 285 N N 0.039 118.739 118.700 -0.000 0.000 2.492 285 N HA 0.422 5.162 4.740 0.000 0.000 0.260 285 N C 0.184 175.645 175.510 -0.081 0.000 1.215 285 N CA 0.521 53.555 53.050 -0.027 0.000 0.923 285 N CB 1.785 40.230 38.487 -0.069 0.000 1.092 285 N HN 0.233 nan 8.380 nan 0.000 0.448 286 V N 0.116 119.928 119.914 -0.170 0.000 2.680 286 V HA 0.835 4.955 4.120 0.000 0.000 0.309 286 V C -0.152 175.758 176.094 -0.307 0.000 1.052 286 V CA -0.968 61.162 62.300 -0.283 0.000 0.908 286 V CB 1.602 33.116 31.823 -0.514 0.000 1.001 286 V HN 0.803 nan 8.190 nan 0.000 0.431 287 A N 3.758 126.439 122.820 -0.231 0.000 2.486 287 A HA 0.935 5.255 4.320 0.000 0.000 0.300 287 A C -1.288 176.227 177.584 -0.115 0.000 1.048 287 A CA -0.407 51.525 52.037 -0.175 0.000 0.696 287 A CB 1.632 20.570 19.000 -0.103 0.000 1.278 287 A HN 0.777 nan 8.150 nan 0.000 0.405 288 L N 2.739 123.924 121.223 -0.063 0.000 2.725 288 L HA 0.315 4.655 4.340 0.000 0.000 0.270 288 L C -2.382 174.596 176.870 0.179 0.000 1.422 288 L CA -0.769 54.100 54.840 0.050 0.000 0.770 288 L CB 1.188 43.281 42.059 0.056 0.000 1.081 288 L HN 0.465 nan 8.230 nan 0.000 0.527 289 P HA 0.367 nan 4.420 nan 0.000 0.275 289 P C -0.880 176.581 177.300 0.268 0.000 1.227 289 P CA -0.023 63.138 63.100 0.101 0.000 0.781 289 P CB 1.048 32.765 31.700 0.028 0.000 0.906 290 F N 0.170 120.131 119.950 0.019 0.000 2.654 290 F HA 0.496 5.023 4.527 -0.000 0.000 0.308 290 F C 0.043 175.860 175.800 0.027 0.000 1.108 290 F CA -1.316 56.704 58.000 0.034 0.000 0.957 290 F CB 0.533 39.548 39.000 0.024 0.000 1.309 290 F HN 0.198 nan 8.300 nan 0.000 0.446 291 N N -1.291 117.478 118.700 0.114 0.000 2.187 291 N HA 0.176 4.916 4.740 0.000 0.000 0.212 291 N C -0.232 175.338 175.510 0.100 0.000 1.152 291 N CA 0.272 53.336 53.050 0.023 0.000 0.872 291 N CB 0.107 38.610 38.487 0.027 0.000 1.025 291 N HN 0.784 nan 8.380 nan 0.000 0.514 292 T N -3.134 111.570 114.554 0.250 0.000 2.897 292 T HA 0.313 4.663 4.350 0.000 0.000 0.278 292 T C 0.874 175.744 174.700 0.283 0.000 0.981 292 T CA -0.687 61.550 62.100 0.227 0.000 0.973 292 T CB 1.579 70.565 68.868 0.197 0.000 1.092 292 T HN -0.016 nan 8.240 nan 0.000 0.543 293 E N 0.397 120.711 120.200 0.191 0.000 2.118 293 E HA 0.044 4.394 4.350 0.000 0.000 0.195 293 E C 0.971 177.753 176.600 0.302 0.000 0.992 293 E CA 1.184 57.708 56.400 0.206 0.000 0.804 293 E CB -0.206 29.578 29.700 0.140 0.000 0.741 293 E HN 0.809 nan 8.360 nan 0.000 0.458 294 G N -0.223 108.659 108.800 0.137 0.000 2.690 294 G HA2 0.571 4.531 3.960 0.000 0.000 0.291 294 G HA3 0.571 4.531 3.960 0.000 0.000 0.291 294 G C -1.512 173.019 174.900 -0.615 0.000 1.403 294 G CA -0.680 44.306 45.100 -0.191 0.000 0.864 294 G HN 0.019 nan 8.290 nan 0.000 0.480 295 M N 1.113 120.089 119.600 -1.039 0.000 2.221 295 M HA 0.401 4.881 4.480 0.000 0.000 0.259 295 M C -1.694 174.217 176.300 -0.649 0.000 1.001 295 M CA -0.731 54.048 55.300 -0.868 0.000 1.009 295 M CB 1.315 33.297 32.600 -1.029 0.000 1.939 295 M HN 0.518 nan 8.290 nan 0.000 0.477 296 Y N 4.770 124.885 120.300 -0.309 0.000 2.632 296 Y HA 0.323 4.873 4.550 -0.000 0.000 0.329 296 Y C 0.650 176.447 175.900 -0.170 0.000 1.174 296 Y CA 0.579 58.545 58.100 -0.223 0.000 1.469 296 Y CB 0.245 38.608 38.460 -0.162 0.000 1.242 296 Y HN 0.565 nan 8.280 nan 0.000 0.540 297 R N 1.193 121.706 120.500 0.022 0.000 2.690 297 R HA 0.946 5.286 4.340 0.000 0.000 0.269 297 R C -2.136 174.203 176.300 0.064 0.000 1.037 297 R CA -1.137 54.981 56.100 0.029 0.000 0.877 297 R CB 1.358 31.662 30.300 0.006 0.000 1.255 297 R HN 0.648 nan 8.270 nan 0.000 0.467 298 A N 1.599 124.478 122.820 0.098 0.000 2.604 298 A HA 0.788 5.108 4.320 0.000 0.000 0.295 298 A C -1.968 175.730 177.584 0.191 0.000 1.067 298 A CA -0.628 51.458 52.037 0.082 0.000 0.683 298 A CB 1.661 20.658 19.000 -0.006 0.000 1.281 298 A HN 0.839 nan 8.150 nan 0.000 0.407 299 W N 0.306 121.575 121.300 -0.052 0.000 3.074 299 W HA 0.780 5.440 4.660 0.000 0.000 0.332 299 W C -0.489 175.965 176.519 -0.108 0.000 1.253 299 W CA -0.852 56.437 57.345 -0.093 0.000 1.180 299 W CB 1.131 30.520 29.460 -0.118 0.000 1.445 299 W HN 1.745 nan 8.180 nan 0.000 0.573 300 G N 0.957 109.734 108.800 -0.039 0.000 2.716 300 G HA2 0.476 4.436 3.960 0.000 0.000 0.299 300 G HA3 0.476 4.436 3.960 0.000 0.000 0.299 300 G C -2.496 172.357 174.900 -0.079 0.000 1.450 300 G CA -0.965 44.018 45.100 -0.195 0.000 0.968 300 G HN 0.472 nan 8.290 nan 0.000 0.566 301 Y N 1.187 121.559 120.300 0.121 0.000 2.411 301 Y HA 0.401 4.951 4.550 0.000 0.000 0.333 301 Y C 1.354 177.282 175.900 0.047 0.000 1.186 301 Y CA 0.625 58.791 58.100 0.110 0.000 1.381 301 Y CB 1.172 39.703 38.460 0.117 0.000 1.273 301 Y HN 0.779 nan 8.280 nan 0.000 0.546 302 A N 2.319 125.257 122.820 0.197 0.000 2.567 302 A HA 0.354 4.674 4.320 0.000 0.000 0.240 302 A C 1.328 178.971 177.584 0.099 0.000 1.053 302 A CA 0.622 52.726 52.037 0.111 0.000 0.755 302 A CB -1.074 17.982 19.000 0.093 0.000 0.978 302 A HN 1.504 nan 8.150 nan 0.000 0.507 303 G N 1.566 110.402 108.800 0.059 0.000 2.143 303 G HA2 -0.172 3.788 3.960 0.000 0.000 0.248 303 G HA3 -0.172 3.788 3.960 0.000 0.000 0.248 303 G C -0.186 174.738 174.900 0.040 0.000 0.991 303 G CA 0.692 45.817 45.100 0.041 0.000 0.689 303 G HN 1.167 nan 8.290 nan 0.000 0.522 304 D N -0.601 119.828 120.400 0.049 0.000 2.531 304 D HA 0.669 5.309 4.640 0.000 0.000 0.244 304 D C 0.687 176.980 176.300 -0.012 0.000 1.090 304 D CA 0.450 54.472 54.000 0.036 0.000 0.989 304 D CB 1.182 42.042 40.800 0.100 0.000 1.433 304 D HN 0.346 nan 8.370 nan 0.000 0.492 305 T N -0.095 114.435 114.554 -0.041 0.000 2.907 305 T HA 0.576 4.926 4.350 0.000 0.000 0.298 305 T C -2.096 172.503 174.700 -0.169 0.000 1.017 305 T CA -1.094 60.956 62.100 -0.084 0.000 1.118 305 T CB 1.016 69.840 68.868 -0.074 0.000 0.948 305 T HN 0.202 nan 8.240 nan 0.000 0.531 306 P HA 0.373 nan 4.420 nan 0.000 0.276 306 P C -0.732 176.334 177.300 -0.390 0.000 1.252 306 P CA -0.490 62.419 63.100 -0.319 0.000 0.802 306 P CB 0.724 32.299 31.700 -0.208 0.000 1.035 307 T N 0.523 114.707 114.554 -0.615 0.000 2.829 307 T HA 0.564 4.914 4.350 0.000 0.000 0.280 307 T C -0.128 174.391 174.700 -0.301 0.000 0.999 307 T CA -0.372 61.432 62.100 -0.494 0.000 0.983 307 T CB 1.179 69.611 68.868 -0.727 0.000 0.968 307 T HN 0.603 nan 8.240 nan 0.000 0.446 308 T N -0.254 114.224 114.554 -0.126 0.000 2.924 308 T HA 0.918 5.268 4.350 0.000 0.000 0.291 308 T C -0.153 174.556 174.700 0.014 0.000 1.045 308 T CA -0.895 61.181 62.100 -0.040 0.000 1.015 308 T CB 2.133 70.978 68.868 -0.039 0.000 1.103 308 T HN 0.879 nan 8.240 nan 0.000 0.496 309 G N -0.332 108.482 108.800 0.024 0.000 2.673 309 G HA2 0.603 4.563 3.960 0.000 0.000 0.292 309 G HA3 0.603 4.563 3.960 0.000 0.000 0.292 309 G C -0.391 174.455 174.900 -0.088 0.000 1.450 309 G CA -0.844 44.263 45.100 0.013 0.000 0.837 309 G HN 0.757 nan 8.290 nan 0.000 0.505 310 I N -1.029 119.412 120.570 -0.214 0.000 3.878 310 I HA 0.238 4.408 4.170 0.000 0.000 0.273 310 I C 0.070 175.840 176.117 -0.579 0.000 1.165 310 I CA -0.102 60.871 61.300 -0.545 0.000 1.360 310 I CB 0.250 37.747 38.000 -0.838 0.000 1.539 310 I HN 0.378 nan 8.210 nan 0.000 0.447 311 Y N 1.439 121.738 120.300 -0.002 0.000 2.418 311 Y HA 0.457 5.007 4.550 0.000 0.000 0.327 311 Y C 0.636 176.716 175.900 0.299 0.000 1.309 311 Y CA -0.937 57.224 58.100 0.102 0.000 1.423 311 Y CB 0.149 38.650 38.460 0.069 0.000 1.423 311 Y HN -0.176 nan 8.280 nan 0.000 0.532 312 R N 1.128 121.917 120.500 0.481 0.000 2.641 312 R HA 0.319 4.659 4.340 0.000 0.000 0.269 312 R C -0.634 175.776 176.300 0.184 0.000 1.074 312 R CA -0.100 56.170 56.100 0.284 0.000 1.133 312 R CB 0.369 30.714 30.300 0.076 0.000 1.029 312 R HN 0.701 nan 8.270 nan 0.000 0.488 313 E N 0.000 120.266 120.200 0.111 0.000 2.725 313 E HA 0.000 4.350 4.350 0.000 0.000 0.291 313 E CA 0.000 56.444 56.400 0.074 0.000 0.976 313 E CB 0.000 29.743 29.700 0.072 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440