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 2xem_1_C DATA FIRST_RESID 9 DATA SEQUENCE DSYVHRHVVT FDETNLVGNV YFAHYLHWQG HCREHFLADH APGVMAALAD DATA SEQUENCE GLALVTVDCH ADFYAEGSAF DEVEVRMMLD RLDGHRIAMS FDYVRVAPGP DATA SEQUENCE PTLLAQGRQT VACMRRAGHG LEPVEVPAEL RRALSRYAV 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.336 176.300 0.061 0.000 2.045 9 D CA 0.000 54.025 54.000 0.041 0.000 0.868 9 D CB 0.000 40.827 40.800 0.045 0.000 0.688 10 S N -0.033 115.698 115.700 0.053 0.000 2.603 10 S HA 0.343 4.813 4.470 -0.000 0.000 0.268 10 S C 0.086 174.765 174.600 0.132 0.000 1.317 10 S CA -0.600 57.642 58.200 0.070 0.000 1.012 10 S CB 1.386 64.606 63.200 0.034 0.000 0.926 10 S HN 0.343 nan 8.310 nan 0.000 0.539 11 Y N 1.914 122.262 120.300 0.079 0.000 2.377 11 Y HA 0.447 4.997 4.550 -0.001 0.000 0.330 11 Y C -0.625 175.355 175.900 0.134 0.000 1.108 11 Y CA -0.544 57.654 58.100 0.164 0.000 1.308 11 Y CB 0.409 39.038 38.460 0.281 0.000 1.216 11 Y HN 0.531 nan 8.280 nan 0.000 0.518 12 V N 7.438 126.973 119.914 -0.631 0.000 2.370 12 V HA 0.146 4.266 4.120 -0.000 0.000 0.283 12 V C -0.356 175.430 176.094 -0.513 0.000 1.023 12 V CA -0.769 61.301 62.300 -0.383 0.000 0.857 12 V CB 0.832 32.538 31.823 -0.196 0.000 0.985 12 V HN 0.793 nan 8.190 nan 0.000 0.443 13 H N 6.444 125.392 119.070 -0.203 0.000 2.541 13 H HA 0.418 4.974 4.556 -0.001 0.000 0.316 13 H C -0.149 175.221 175.328 0.070 0.000 1.043 13 H CA -0.735 55.342 56.048 0.049 0.000 1.232 13 H CB 0.931 30.877 29.762 0.306 0.000 1.406 13 H HN 0.640 nan 8.280 nan 0.000 0.469 14 R N 4.034 124.311 120.500 -0.372 0.000 2.308 14 R HA 0.127 4.467 4.340 -0.000 0.000 0.305 14 R C -1.358 174.665 176.300 -0.461 0.000 1.053 14 R CA -0.494 55.420 56.100 -0.310 0.000 0.957 14 R CB 0.347 30.545 30.300 -0.171 0.000 1.022 14 R HN 0.701 nan 8.270 nan 0.000 0.461 15 H N 2.772 121.580 119.070 -0.437 0.000 2.689 15 H HA 0.317 4.873 4.556 -0.000 0.000 0.346 15 H C -1.472 173.642 175.328 -0.355 0.000 1.037 15 H CA -0.545 55.231 56.048 -0.454 0.000 1.234 15 H CB 1.558 30.916 29.762 -0.673 0.000 1.572 15 H HN 0.293 nan 8.280 nan 0.000 0.524 16 V N 6.317 125.750 119.914 -0.802 0.000 2.383 16 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 16 V C 0.037 175.701 176.094 -0.716 0.000 1.036 16 V CA -0.813 61.167 62.300 -0.533 0.000 0.889 16 V CB 1.272 32.934 31.823 -0.269 0.000 0.985 16 V HN 0.636 nan 8.190 nan 0.000 0.459 17 V N 5.571 125.278 119.914 -0.344 0.000 2.540 17 V HA 0.162 4.282 4.120 -0.000 0.000 0.297 17 V C 0.908 176.907 176.094 -0.158 0.000 1.024 17 V CA 0.180 62.412 62.300 -0.113 0.000 1.105 17 V CB 0.825 32.671 31.823 0.039 0.000 0.938 17 V HN 1.075 nan 8.190 nan 0.000 0.482 18 T N 1.611 116.113 114.554 -0.087 0.000 2.944 18 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 18 T C 0.757 175.420 174.700 -0.063 0.000 1.010 18 T CA -0.537 61.504 62.100 -0.098 0.000 1.025 18 T CB 0.972 69.804 68.868 -0.060 0.000 1.079 18 T HN 0.201 nan 8.240 nan 0.000 0.516 19 F N 1.738 121.539 119.950 -0.248 0.000 2.161 19 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 19 F C 2.340 178.069 175.800 -0.119 0.000 1.089 19 F CA 1.886 59.780 58.000 -0.177 0.000 1.282 19 F CB -0.474 38.428 39.000 -0.164 0.000 1.010 19 F HN 0.765 nan 8.300 nan 0.000 0.485 20 D N -0.328 120.101 120.400 0.049 0.000 2.378 20 D HA -0.162 4.478 4.640 -0.000 0.000 0.222 20 D C 1.219 177.430 176.300 -0.149 0.000 0.980 20 D CA 0.929 54.913 54.000 -0.027 0.000 0.907 20 D CB -0.802 39.979 40.800 -0.032 0.000 0.899 20 D HN 0.401 nan 8.370 nan 0.000 0.527 21 E N -0.150 119.919 120.200 -0.218 0.000 2.472 21 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 21 E C 0.728 177.276 176.600 -0.087 0.000 1.033 21 E CA 0.204 56.325 56.400 -0.465 0.000 0.886 21 E CB 0.455 29.958 29.700 -0.328 0.000 0.944 21 E HN 0.452 nan 8.360 nan 0.000 0.492 22 T N -0.114 114.406 114.554 -0.057 0.000 2.852 22 T HA 0.281 4.631 4.350 -0.000 0.000 0.281 22 T C 0.140 174.867 174.700 0.045 0.000 0.993 22 T CA -0.872 61.217 62.100 -0.018 0.000 0.933 22 T CB 1.239 70.008 68.868 -0.165 0.000 1.187 22 T HN 0.090 nan 8.240 nan 0.000 0.559 23 N N -0.274 118.457 118.700 0.052 0.000 3.039 23 N HA 0.142 4.881 4.740 -0.000 0.000 0.257 23 N C 0.881 176.415 175.510 0.040 0.000 1.497 23 N CA -0.611 52.474 53.050 0.058 0.000 0.861 23 N CB 1.214 39.785 38.487 0.140 0.000 1.479 23 N HN 0.680 nan 8.380 nan 0.000 0.547 24 L N -0.851 120.394 121.223 0.037 0.000 2.187 24 L HA 0.020 4.360 4.340 -0.000 0.000 0.213 24 L C 1.723 178.612 176.870 0.032 0.000 1.100 24 L CA 1.171 56.029 54.840 0.031 0.000 0.765 24 L CB -0.867 41.207 42.059 0.026 0.000 0.904 24 L HN 0.380 nan 8.230 nan 0.000 0.437 25 V N 1.014 120.955 119.914 0.044 0.000 2.594 25 V HA -0.000 4.119 4.120 -0.000 0.000 0.253 25 V C 2.140 178.249 176.094 0.025 0.000 1.069 25 V CA 1.616 63.937 62.300 0.035 0.000 1.082 25 V CB -1.225 30.621 31.823 0.038 0.000 0.680 25 V HN 0.895 nan 8.190 nan 0.000 0.469 26 G N 0.647 109.460 108.800 0.020 0.000 2.201 26 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.212 26 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.212 26 G C -0.020 174.879 174.900 -0.003 0.000 0.994 26 G CA 0.146 45.246 45.100 -0.001 0.000 0.644 26 G HN 0.781 nan 8.290 nan 0.000 0.508 27 N N -0.234 118.482 118.700 0.027 0.000 2.563 27 N HA 0.610 5.349 4.740 -0.000 0.000 0.288 27 N C 0.007 175.565 175.510 0.080 0.000 1.246 27 N CA -0.558 52.523 53.050 0.051 0.000 0.946 27 N CB 0.826 39.346 38.487 0.056 0.000 1.213 27 N HN 0.262 nan 8.380 nan 0.000 0.578 28 V N 1.148 121.140 119.914 0.130 0.000 2.485 28 V HA -0.018 4.101 4.120 -0.000 0.000 0.287 28 V C -0.118 176.094 176.094 0.197 0.000 1.022 28 V CA -0.264 62.139 62.300 0.172 0.000 1.067 28 V CB -1.140 30.786 31.823 0.172 0.000 0.967 28 V HN 0.606 nan 8.190 nan 0.000 0.479 29 Y N 6.172 126.545 120.300 0.123 0.000 2.717 29 Y HA -0.011 4.536 4.550 -0.005 0.000 0.330 29 Y C 1.233 177.063 175.900 -0.115 0.000 1.217 29 Y CA -0.015 58.097 58.100 0.020 0.000 1.506 29 Y CB 0.441 38.889 38.460 -0.020 0.000 1.268 29 Y HN 0.708 nan 8.280 nan 0.000 0.561 30 F N 3.609 123.038 119.950 -0.869 0.000 2.154 30 F HA -0.188 4.337 4.527 -0.004 0.000 0.301 30 F C 1.832 177.414 175.800 -0.364 0.000 1.087 30 F CA 1.309 58.827 58.000 -0.804 0.000 1.274 30 F CB -0.999 37.236 39.000 -1.275 0.000 1.009 30 F HN 0.440 nan 8.300 nan 0.000 0.485 31 A N 0.430 122.338 122.820 -1.521 0.000 2.019 31 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 31 A C 1.966 179.261 177.584 -0.481 0.000 1.164 31 A CA 1.440 52.886 52.037 -0.984 0.000 0.644 31 A CB -1.277 17.184 19.000 -0.898 0.000 0.805 31 A HN 0.664 nan 8.150 nan 0.000 0.449 32 H N -1.619 117.259 119.070 -0.321 0.000 2.422 32 H HA -0.181 4.376 4.556 0.002 0.000 0.298 32 H C 1.752 176.374 175.328 -1.177 0.000 1.098 32 H CA 1.748 57.443 56.048 -0.589 0.000 1.315 32 H CB -0.513 28.880 29.762 -0.615 0.000 1.382 32 H HN 0.743 nan 8.280 nan 0.000 0.523 33 Y N 0.356 120.071 120.300 -0.975 0.000 2.256 33 Y HA -0.187 4.363 4.550 -0.001 0.000 0.288 33 Y C 2.505 178.196 175.900 -0.349 0.000 1.155 33 Y CA 0.297 57.902 58.100 -0.826 0.000 1.203 33 Y CB -0.059 38.056 38.460 -0.574 0.000 0.980 33 Y HN 0.099 nan 8.280 nan 0.000 0.530 34 L N -0.874 120.252 121.223 -0.161 0.000 2.109 34 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 34 L C 2.270 178.990 176.870 -0.250 0.000 1.086 34 L CA 1.749 56.486 54.840 -0.173 0.000 0.760 34 L CB -1.571 40.379 42.059 -0.181 0.000 0.910 34 L HN 0.421 nan 8.230 nan 0.000 0.437 35 H N -1.597 117.281 119.070 -0.320 0.000 2.387 35 H HA -0.225 4.330 4.556 -0.002 0.000 0.299 35 H C 2.090 177.068 175.328 -0.584 0.000 1.099 35 H CA 1.742 57.566 56.048 -0.374 0.000 1.315 35 H CB -0.003 29.605 29.762 -0.256 0.000 1.380 35 H HN 0.375 nan 8.280 nan 0.000 0.513 36 W N 1.829 122.902 121.300 -0.378 0.000 2.392 36 W HA -0.092 4.571 4.660 0.004 0.000 0.279 36 W C 2.336 178.695 176.519 -0.267 0.000 1.225 36 W CA 0.275 57.427 57.345 -0.323 0.000 1.233 36 W CB -0.816 28.617 29.460 -0.045 0.000 1.122 36 W HN 0.337 nan 8.180 nan 0.000 0.561 37 Q N -0.548 119.145 119.800 -0.179 0.000 2.084 37 Q HA -0.108 4.231 4.340 -0.000 0.000 0.202 37 Q C 2.566 178.470 176.000 -0.160 0.000 0.978 37 Q CA 1.722 57.209 55.803 -0.526 0.000 0.844 37 Q CB -0.873 27.416 28.738 -0.748 0.000 0.898 37 Q HN 0.314 nan 8.270 nan 0.000 0.426 38 G N 0.544 109.265 108.800 -0.132 0.000 2.421 38 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.216 38 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.216 38 G C 0.980 175.937 174.900 0.094 0.000 1.171 38 G CA 1.001 46.094 45.100 -0.012 0.000 0.775 38 G HN 0.323 nan 8.290 nan 0.000 0.543 39 H N -0.137 118.950 119.070 0.027 0.000 2.352 39 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 39 H C 2.745 177.898 175.328 -0.291 0.000 1.097 39 H CA 0.861 56.856 56.048 -0.088 0.000 1.311 39 H CB -1.191 28.535 29.762 -0.060 0.000 1.377 39 H HN 0.381 nan 8.280 nan 0.000 0.504 40 C N 2.223 121.428 119.300 -0.159 0.000 2.436 40 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 40 C C 3.041 178.195 174.990 0.273 0.000 1.241 40 C CA 1.408 60.449 59.018 0.037 0.000 1.721 40 C CB -0.739 27.189 27.740 0.314 0.000 2.043 40 C HN 0.732 nan 8.230 nan 0.000 0.472 41 R N 0.860 121.502 120.500 0.238 0.000 2.096 41 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 41 R C 1.850 178.277 176.300 0.211 0.000 1.127 41 R CA 2.127 58.356 56.100 0.214 0.000 0.968 41 R CB -0.747 29.661 30.300 0.179 0.000 0.861 41 R HN 0.619 nan 8.270 nan 0.000 0.440 42 E N 0.128 120.435 120.200 0.179 0.000 2.072 42 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 42 E C 1.968 178.685 176.600 0.195 0.000 0.985 42 E CA 1.228 57.723 56.400 0.158 0.000 0.801 42 E CB -0.225 29.554 29.700 0.132 0.000 0.750 42 E HN 0.413 nan 8.360 nan 0.000 0.452 43 H N 0.261 119.402 119.070 0.118 0.000 2.352 43 H HA -0.166 4.389 4.556 -0.001 0.000 0.299 43 H C 1.775 177.173 175.328 0.118 0.000 1.097 43 H CA 1.439 57.595 56.048 0.181 0.000 1.311 43 H CB -0.464 29.509 29.762 0.351 0.000 1.377 43 H HN 0.167 nan 8.280 nan 0.000 0.504 44 F N 0.714 120.614 119.950 -0.083 0.000 2.095 44 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 44 F C 2.343 178.008 175.800 -0.225 0.000 1.104 44 F CA 1.542 59.203 58.000 -0.564 0.000 1.232 44 F CB -0.562 38.052 39.000 -0.643 0.000 0.987 44 F HN 0.136 nan 8.300 nan 0.000 0.475 45 L N -0.045 121.162 121.223 -0.027 0.000 2.012 45 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 45 L C 2.820 179.618 176.870 -0.120 0.000 1.073 45 L CA 1.327 56.136 54.840 -0.051 0.000 0.748 45 L CB -1.390 40.709 42.059 0.068 0.000 0.891 45 L HN 0.259 nan 8.230 nan 0.000 0.431 46 A N -0.301 122.488 122.820 -0.051 0.000 1.933 46 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 46 A C 1.941 179.431 177.584 -0.156 0.000 1.175 46 A CA 1.984 53.994 52.037 -0.045 0.000 0.628 46 A CB -0.450 18.580 19.000 0.051 0.000 0.814 46 A HN 0.368 nan 8.150 nan 0.000 0.444 47 D N -1.609 118.608 120.400 -0.306 0.000 2.149 47 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 47 D C 1.264 177.043 176.300 -0.868 0.000 0.972 47 D CA 1.225 54.845 54.000 -0.634 0.000 0.835 47 D CB -0.118 40.146 40.800 -0.892 0.000 0.966 47 D HN 0.617 nan 8.370 nan 0.000 0.476 48 H N -1.765 116.974 119.070 -0.553 0.000 3.622 48 H HA 0.508 5.063 4.556 -0.001 0.000 0.259 48 H C -0.001 175.121 175.328 -0.343 0.000 1.145 48 H CA 0.190 55.878 56.048 -0.599 0.000 1.178 48 H CB 1.178 30.316 29.762 -1.040 0.000 1.542 48 H HN -0.001 nan 8.280 nan 0.000 0.586 49 A N 2.207 124.909 122.820 -0.197 0.000 3.308 49 A HA 0.306 4.626 4.320 -0.000 0.000 0.275 49 A C -1.850 175.709 177.584 -0.042 0.000 0.950 49 A CA -0.859 51.144 52.037 -0.057 0.000 0.987 49 A CB 0.532 19.540 19.000 0.014 0.000 1.146 49 A HN -0.049 nan 8.150 nan 0.000 0.488 50 P HA -0.125 nan 4.420 nan 0.000 0.220 50 P C 1.652 178.946 177.300 -0.009 0.000 1.148 50 P CA 1.818 64.897 63.100 -0.035 0.000 0.803 50 P CB 0.065 31.739 31.700 -0.043 0.000 0.782 51 G N 0.472 109.272 108.800 0.000 0.000 2.422 51 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 51 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 51 G C 1.670 176.581 174.900 0.018 0.000 1.146 51 G CA 0.660 45.766 45.100 0.011 0.000 0.769 51 G HN 0.183 nan 8.290 nan 0.000 0.547 52 V N 1.234 121.163 119.914 0.024 0.000 2.307 52 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 52 V C 2.674 178.787 176.094 0.032 0.000 1.045 52 V CA 2.063 64.384 62.300 0.036 0.000 1.024 52 V CB -0.515 31.340 31.823 0.053 0.000 0.651 52 V HN 0.520 nan 8.190 nan 0.000 0.449 53 M N 0.772 120.387 119.600 0.025 0.000 2.089 53 M HA -0.262 4.218 4.480 -0.000 0.000 0.257 53 M C 2.096 178.408 176.300 0.020 0.000 1.071 53 M CA 2.643 57.957 55.300 0.023 0.000 1.096 53 M CB -0.345 32.261 32.600 0.011 0.000 1.330 53 M HN 0.321 nan 8.290 nan 0.000 0.403 54 A N 0.148 122.977 122.820 0.015 0.000 1.898 54 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 54 A C 2.341 179.936 177.584 0.017 0.000 1.181 54 A CA 1.836 53.881 52.037 0.014 0.000 0.620 54 A CB -1.211 17.795 19.000 0.010 0.000 0.819 54 A HN 0.718 nan 8.150 nan 0.000 0.442 55 A N -0.225 122.607 122.820 0.020 0.000 2.019 55 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 55 A C 1.955 179.553 177.584 0.023 0.000 1.164 55 A CA 1.312 53.362 52.037 0.022 0.000 0.644 55 A CB -0.612 18.403 19.000 0.025 0.000 0.805 55 A HN 0.491 nan 8.150 nan 0.000 0.449 56 L N -1.295 119.944 121.223 0.027 0.000 2.549 56 L HA -0.071 4.268 4.340 -0.000 0.000 0.229 56 L C 2.367 179.251 176.870 0.024 0.000 1.158 56 L CA 0.660 55.517 54.840 0.029 0.000 0.842 56 L CB -0.249 41.831 42.059 0.036 0.000 0.952 56 L HN 0.430 nan 8.230 nan 0.000 0.452 57 A N -1.579 121.253 122.820 0.020 0.000 2.390 57 A HA 0.020 4.340 4.320 -0.000 0.000 0.232 57 A C 0.976 178.569 177.584 0.015 0.000 1.233 57 A CA 0.181 52.228 52.037 0.017 0.000 0.907 57 A CB 0.041 19.050 19.000 0.015 0.000 0.967 57 A HN 0.262 nan 8.150 nan 0.000 0.512 58 D N -1.866 118.543 120.400 0.016 0.000 2.623 58 D HA 0.389 5.029 4.640 -0.000 0.000 0.252 58 D C 1.057 177.365 176.300 0.014 0.000 1.294 58 D CA 0.873 54.882 54.000 0.014 0.000 0.824 58 D CB 0.050 40.858 40.800 0.014 0.000 1.070 58 D HN 0.369 nan 8.370 nan 0.000 0.487 59 G N 0.402 109.211 108.800 0.015 0.000 2.254 59 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 59 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 59 G C 0.155 175.064 174.900 0.015 0.000 1.003 59 G CA 0.046 45.154 45.100 0.014 0.000 0.622 59 G HN 0.355 nan 8.290 nan 0.000 0.507 60 L N 1.877 123.111 121.223 0.018 0.000 2.453 60 L HA 0.685 5.025 4.340 -0.000 0.000 0.272 60 L C 0.449 177.333 176.870 0.024 0.000 1.182 60 L CA 0.722 55.574 54.840 0.021 0.000 0.858 60 L CB 0.946 43.021 42.059 0.026 0.000 1.120 60 L HN 1.094 nan 8.230 nan 0.000 0.474 61 A N 5.932 128.766 122.820 0.023 0.000 2.414 61 A HA 0.674 4.994 4.320 -0.000 0.000 0.306 61 A C -1.270 176.332 177.584 0.030 0.000 1.054 61 A CA -0.670 51.383 52.037 0.026 0.000 0.724 61 A CB 1.027 20.039 19.000 0.020 0.000 1.267 61 A HN 0.670 nan 8.150 nan 0.000 0.418 62 L N 2.663 123.909 121.223 0.037 0.000 2.255 62 L HA 0.442 4.782 4.340 -0.000 0.000 0.289 62 L C -0.753 176.138 176.870 0.035 0.000 1.046 62 L CA -0.697 54.168 54.840 0.042 0.000 0.816 62 L CB 1.230 43.322 42.059 0.054 0.000 1.197 62 L HN 0.424 nan 8.230 nan 0.000 0.427 63 V N 2.240 122.173 119.914 0.031 0.000 2.398 63 V HA 0.231 4.350 4.120 -0.000 0.000 0.286 63 V C 0.454 176.565 176.094 0.027 0.000 1.026 63 V CA -0.543 61.771 62.300 0.024 0.000 0.868 63 V CB 1.719 33.552 31.823 0.018 0.000 0.982 63 V HN 0.703 nan 8.190 nan 0.000 0.443 64 T N 4.763 119.331 114.554 0.023 0.000 2.834 64 T HA 0.176 4.526 4.350 -0.000 0.000 0.298 64 T C 1.140 175.855 174.700 0.025 0.000 0.966 64 T CA -0.185 61.930 62.100 0.025 0.000 1.141 64 T CB 1.408 70.284 68.868 0.013 0.000 0.905 64 T HN 0.413 nan 8.240 nan 0.000 0.535 65 V N 2.467 122.400 119.914 0.032 0.000 2.575 65 V HA 0.128 4.248 4.120 -0.000 0.000 0.242 65 V C 0.640 176.754 176.094 0.032 0.000 1.045 65 V CA 0.972 63.290 62.300 0.031 0.000 1.065 65 V CB -0.332 31.512 31.823 0.034 0.000 0.717 65 V HN 1.055 nan 8.190 nan 0.000 0.467 66 D N -1.630 118.795 120.400 0.041 0.000 2.622 66 D HA 0.533 5.173 4.640 -0.000 0.000 0.255 66 D C -0.890 175.450 176.300 0.066 0.000 1.246 66 D CA -0.280 53.749 54.000 0.049 0.000 0.795 66 D CB 1.679 42.510 40.800 0.051 0.000 1.369 66 D HN 0.328 nan 8.370 nan 0.000 0.425 67 C N -1.349 117.997 119.300 0.077 0.000 3.288 67 C HA 0.936 5.395 4.460 -0.000 0.000 0.318 67 C C -1.431 173.641 174.990 0.137 0.000 1.356 67 C CA -0.479 58.597 59.018 0.096 0.000 1.359 67 C CB 1.523 29.288 27.740 0.041 0.000 1.688 67 C HN 0.941 nan 8.230 nan 0.000 0.467 68 H N 0.349 119.434 119.070 0.025 0.000 3.079 68 H HA 0.698 5.255 4.556 0.000 0.000 0.356 68 H C -1.343 173.956 175.328 -0.048 0.000 1.221 68 H CA 0.676 56.721 56.048 -0.005 0.000 1.185 68 H CB 2.028 31.792 29.762 0.004 0.000 1.882 68 H HN 1.406 nan 8.280 nan 0.000 0.543 69 A N 3.858 126.363 122.820 -0.526 0.000 2.486 69 A HA 0.427 4.747 4.320 -0.000 0.000 0.300 69 A C -1.406 175.652 177.584 -0.876 0.000 1.048 69 A CA -0.791 50.883 52.037 -0.605 0.000 0.696 69 A CB 1.665 20.190 19.000 -0.791 0.000 1.278 69 A HN 0.644 nan 8.150 nan 0.000 0.405 70 D N 1.368 121.289 120.400 -0.799 0.000 2.375 70 D HA 0.548 5.188 4.640 -0.000 0.000 0.247 70 D C -1.398 174.128 176.300 -1.290 0.000 1.061 70 D CA 0.307 53.834 54.000 -0.789 0.000 0.834 70 D CB 1.527 42.104 40.800 -0.371 0.000 1.247 70 D HN 0.326 nan 8.370 nan 0.000 0.489 71 F N 1.676 121.214 119.950 -0.687 0.000 2.427 71 F HA 0.254 4.781 4.527 0.000 0.000 0.346 71 F C 0.489 176.001 175.800 -0.480 0.000 1.120 71 F CA -0.673 56.931 58.000 -0.660 0.000 1.033 71 F CB 0.884 39.570 39.000 -0.523 0.000 1.126 71 F HN 0.340 nan 8.300 nan 0.000 0.462 72 Y N 1.314 121.653 120.300 0.065 0.000 2.664 72 Y HA 0.614 5.165 4.550 0.001 0.000 0.278 72 Y C 0.803 176.744 175.900 0.069 0.000 1.130 72 Y CA -0.439 57.696 58.100 0.059 0.000 1.260 72 Y CB -0.011 38.482 38.460 0.056 0.000 1.369 72 Y HN 0.513 nan 8.280 nan 0.000 0.499 73 A N 0.284 123.240 122.820 0.227 0.000 2.515 73 A HA 0.560 4.880 4.320 -0.000 0.000 0.298 73 A C -0.962 176.721 177.584 0.165 0.000 1.059 73 A CA -0.890 51.251 52.037 0.173 0.000 0.698 73 A CB 0.941 20.049 19.000 0.179 0.000 1.289 73 A HN 0.186 nan 8.150 nan 0.000 0.404 74 E N 0.859 121.138 120.200 0.131 0.000 2.360 74 E HA 0.404 4.754 4.350 -0.000 0.000 0.269 74 E C 0.543 177.257 176.600 0.191 0.000 1.022 74 E CA 0.052 56.535 56.400 0.138 0.000 0.887 74 E CB 0.848 30.600 29.700 0.088 0.000 0.990 74 E HN 0.708 nan 8.360 nan 0.000 0.426 75 G N 1.490 110.446 108.800 0.260 0.000 2.451 75 G HA2 0.402 4.362 3.960 -0.000 0.000 0.303 75 G HA3 0.402 4.362 3.960 -0.000 0.000 0.303 75 G C -0.540 174.454 174.900 0.157 0.000 1.166 75 G CA -0.396 44.854 45.100 0.249 0.000 0.884 75 G HN 0.372 nan 8.290 nan 0.000 0.514 76 S N -0.929 114.842 115.700 0.118 0.000 2.632 76 S HA 0.713 5.183 4.470 -0.000 0.000 0.289 76 S C 0.302 174.909 174.600 0.011 0.000 1.115 76 S CA -0.251 57.978 58.200 0.050 0.000 0.889 76 S CB 1.797 65.033 63.200 0.060 0.000 1.116 76 S HN 1.172 nan 8.310 nan 0.000 0.486 77 A N 0.398 123.143 122.820 -0.125 0.000 2.540 77 A HA 0.504 4.824 4.320 -0.000 0.000 0.239 77 A C 0.151 177.751 177.584 0.027 0.000 1.061 77 A CA 0.485 52.359 52.037 -0.271 0.000 0.758 77 A CB -1.097 17.426 19.000 -0.794 0.000 0.991 77 A HN 1.142 nan 8.150 nan 0.000 0.502 78 F N -1.253 118.695 119.950 -0.004 0.000 2.619 78 F HA -0.209 4.318 4.527 0.001 0.000 0.425 78 F C 0.387 176.175 175.800 -0.021 0.000 0.575 78 F CA 0.916 58.919 58.000 0.003 0.000 1.289 78 F CB -1.745 37.280 39.000 0.041 0.000 1.859 78 F HN 0.598 nan 8.300 nan 0.000 0.280 79 D N 2.425 122.908 120.400 0.138 0.000 2.533 79 D HA 0.048 4.688 4.640 -0.000 0.000 0.236 79 D C 0.447 176.756 176.300 0.016 0.000 1.137 79 D CA 0.504 54.554 54.000 0.083 0.000 0.867 79 D CB 0.542 41.399 40.800 0.095 0.000 1.170 79 D HN 0.398 nan 8.370 nan 0.000 0.474 80 E N 1.920 122.126 120.200 0.010 0.000 2.089 80 E HA 0.299 4.649 4.350 -0.000 0.000 0.284 80 E C -1.223 175.365 176.600 -0.020 0.000 1.023 80 E CA -0.629 55.747 56.400 -0.039 0.000 0.819 80 E CB 0.667 30.350 29.700 -0.028 0.000 1.076 80 E HN 0.070 nan 8.360 nan 0.000 0.396 81 V N 4.989 124.865 119.914 -0.063 0.000 2.417 81 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 81 V C -0.169 175.915 176.094 -0.017 0.000 1.024 81 V CA -0.756 61.541 62.300 -0.005 0.000 0.861 81 V CB 1.581 33.385 31.823 -0.031 0.000 0.985 81 V HN 0.709 nan 8.190 nan 0.000 0.436 82 E N 3.123 123.350 120.200 0.044 0.000 2.130 82 E HA 0.340 4.690 4.350 -0.000 0.000 0.284 82 E C -0.961 175.698 176.600 0.098 0.000 1.018 82 E CA -0.425 55.995 56.400 0.035 0.000 0.817 82 E CB 1.890 31.608 29.700 0.029 0.000 1.078 82 E HN 0.480 nan 8.360 nan 0.000 0.396 83 V N 5.341 125.321 119.914 0.109 0.000 2.339 83 V HA 0.174 4.294 4.120 -0.000 0.000 0.261 83 V C 0.202 176.388 176.094 0.154 0.000 1.058 83 V CA -0.365 62.017 62.300 0.137 0.000 0.897 83 V CB 0.046 32.025 31.823 0.261 0.000 1.052 83 V HN 0.526 nan 8.190 nan 0.000 0.480 84 R N 4.939 125.497 120.500 0.097 0.000 2.207 84 R HA 0.547 4.887 4.340 -0.000 0.000 0.334 84 R C -0.337 175.996 176.300 0.056 0.000 1.013 84 R CA -0.314 55.831 56.100 0.076 0.000 0.858 84 R CB 1.401 31.732 30.300 0.050 0.000 1.094 84 R HN 0.629 nan 8.270 nan 0.000 0.457 85 M N 4.085 123.723 119.600 0.063 0.000 2.300 85 M HA 0.416 4.895 4.480 -0.000 0.000 0.348 85 M C -1.237 174.959 176.300 -0.175 0.000 1.151 85 M CA -0.319 54.879 55.300 -0.169 0.000 1.046 85 M CB 1.212 33.767 32.600 -0.075 0.000 1.647 85 M HN 0.525 nan 8.290 nan 0.000 0.451 86 M N 4.424 123.838 119.600 -0.309 0.000 2.464 86 M HA 0.402 4.882 4.480 -0.000 0.000 0.308 86 M C -1.247 174.891 176.300 -0.269 0.000 1.127 86 M CA -0.850 54.321 55.300 -0.214 0.000 0.913 86 M CB 2.211 34.726 32.600 -0.141 0.000 1.689 86 M HN 0.613 nan 8.290 nan 0.000 0.445 87 L N 2.732 123.828 121.223 -0.211 0.000 2.418 87 L HA 0.186 4.526 4.340 -0.000 0.000 0.274 87 L C 0.191 176.979 176.870 -0.136 0.000 1.135 87 L CA 0.822 55.550 54.840 -0.187 0.000 0.870 87 L CB 0.221 42.188 42.059 -0.155 0.000 1.154 87 L HN 0.670 nan 8.230 nan 0.000 0.462 88 D N 3.922 124.246 120.400 -0.126 0.000 2.197 88 D HA 0.114 4.754 4.640 -0.000 0.000 0.212 88 D C 0.298 176.557 176.300 -0.068 0.000 0.963 88 D CA 0.834 54.782 54.000 -0.088 0.000 0.864 88 D CB 0.238 40.992 40.800 -0.077 0.000 1.009 88 D HN 0.489 nan 8.370 nan 0.000 0.479 89 R N -0.365 120.095 120.500 -0.066 0.000 2.633 89 R HA 0.374 4.714 4.340 -0.000 0.000 0.255 89 R C -1.874 174.398 176.300 -0.046 0.000 1.106 89 R CA -0.441 55.629 56.100 -0.050 0.000 0.959 89 R CB 0.925 31.201 30.300 -0.039 0.000 1.259 89 R HN -0.074 nan 8.270 nan 0.000 0.453 90 L N 3.118 124.316 121.223 -0.041 0.000 2.342 90 L HA 0.549 4.888 4.340 -0.000 0.000 0.271 90 L C -0.241 176.607 176.870 -0.035 0.000 1.008 90 L CA -0.645 54.175 54.840 -0.034 0.000 0.818 90 L CB 1.901 43.941 42.059 -0.031 0.000 1.296 90 L HN 0.787 nan 8.230 nan 0.000 0.427 91 D N 0.521 120.898 120.400 -0.037 0.000 2.831 91 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 91 D C 1.101 177.346 176.300 -0.092 0.000 1.183 91 D CA -0.001 53.964 54.000 -0.059 0.000 1.079 91 D CB 0.059 40.826 40.800 -0.055 0.000 1.262 91 D HN 0.397 nan 8.370 nan 0.000 0.634 92 G N -1.276 107.418 108.800 -0.178 0.000 2.514 92 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 92 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 92 G C 1.038 175.772 174.900 -0.276 0.000 1.198 92 G CA 1.277 46.178 45.100 -0.332 0.000 0.780 92 G HN 0.575 nan 8.290 nan 0.000 0.565 93 H N -0.603 118.469 119.070 0.003 0.000 2.874 93 H HA 0.333 4.889 4.556 -0.001 0.000 0.264 93 H C 0.823 176.155 175.328 0.007 0.000 1.007 93 H CA -0.117 55.935 56.048 0.007 0.000 1.207 93 H CB 0.839 30.605 29.762 0.007 0.000 1.487 93 H HN 0.227 nan 8.280 nan 0.000 0.505 94 R N 0.647 121.198 120.500 0.084 0.000 2.664 94 R HA 0.627 4.967 4.340 -0.000 0.000 0.286 94 R C -0.643 175.670 176.300 0.022 0.000 0.967 94 R CA -0.568 55.565 56.100 0.054 0.000 0.933 94 R CB 2.111 32.437 30.300 0.044 0.000 1.146 94 R HN -0.068 nan 8.270 nan 0.000 0.468 95 I N 1.471 122.052 120.570 0.017 0.000 2.447 95 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 95 I C -0.527 175.583 176.117 -0.012 0.000 1.023 95 I CA -0.679 60.616 61.300 -0.008 0.000 1.083 95 I CB 2.187 40.180 38.000 -0.012 0.000 1.245 95 I HN 0.591 nan 8.210 nan 0.000 0.434 96 A N 7.822 130.623 122.820 -0.032 0.000 2.288 96 A HA 0.895 5.215 4.320 -0.000 0.000 0.320 96 A C -0.514 177.018 177.584 -0.087 0.000 1.217 96 A CA -0.440 51.576 52.037 -0.034 0.000 0.840 96 A CB 0.731 19.714 19.000 -0.028 0.000 1.179 96 A HN 0.738 nan 8.150 nan 0.000 0.504 97 M N 2.014 121.550 119.600 -0.108 0.000 2.528 97 M HA 0.490 4.970 4.480 -0.000 0.000 0.321 97 M C 0.156 176.262 176.300 -0.324 0.000 1.153 97 M CA -0.340 54.789 55.300 -0.285 0.000 0.951 97 M CB 2.570 34.927 32.600 -0.404 0.000 1.705 97 M HN 0.791 nan 8.290 nan 0.000 0.451 98 S N 0.829 116.250 115.700 -0.464 0.000 2.600 98 S HA 0.883 5.353 4.470 -0.000 0.000 0.300 98 S C -1.137 173.096 174.600 -0.611 0.000 1.087 98 S CA -0.775 57.228 58.200 -0.329 0.000 0.965 98 S CB 1.291 64.420 63.200 -0.118 0.000 1.089 98 S HN 0.482 nan 8.310 nan 0.000 0.496 99 F N 0.118 120.050 119.950 -0.030 0.000 2.561 99 F HA 0.450 4.978 4.527 0.001 0.000 0.313 99 F C -0.637 175.110 175.800 -0.089 0.000 1.126 99 F CA -0.769 57.154 58.000 -0.129 0.000 0.918 99 F CB 1.933 40.748 39.000 -0.307 0.000 1.199 99 F HN 0.441 nan 8.300 nan 0.000 0.444 100 D N 1.906 122.355 120.400 0.083 0.000 2.168 100 D HA 0.274 4.914 4.640 -0.000 0.000 0.246 100 D C -1.118 175.260 176.300 0.129 0.000 1.050 100 D CA -0.187 53.908 54.000 0.159 0.000 0.857 100 D CB 1.257 42.143 40.800 0.143 0.000 1.169 100 D HN 0.365 nan 8.370 nan 0.000 0.453 101 Y N 0.679 121.153 120.300 0.289 0.000 2.402 101 Y HA 0.408 4.959 4.550 0.001 0.000 0.332 101 Y C -0.087 175.976 175.900 0.273 0.000 0.960 101 Y CA -0.944 57.351 58.100 0.324 0.000 1.228 101 Y CB 1.209 39.953 38.460 0.473 0.000 1.120 101 Y HN -0.018 nan 8.280 nan 0.000 0.491 102 V N 4.553 124.662 119.914 0.325 0.000 2.357 102 V HA 0.358 4.477 4.120 -0.000 0.000 0.284 102 V C 0.046 176.253 176.094 0.188 0.000 1.018 102 V CA -1.124 61.314 62.300 0.230 0.000 0.841 102 V CB 1.337 33.254 31.823 0.157 0.000 0.991 102 V HN 0.690 nan 8.190 nan 0.000 0.437 103 R N 3.624 124.237 120.500 0.188 0.000 2.370 103 R HA 0.244 4.584 4.340 -0.000 0.000 0.309 103 R C 0.742 177.099 176.300 0.096 0.000 1.059 103 R CA 0.093 56.275 56.100 0.137 0.000 0.981 103 R CB 1.033 31.420 30.300 0.146 0.000 0.972 103 R HN 0.715 nan 8.270 nan 0.000 0.437 104 V N 1.241 121.195 119.914 0.066 0.000 3.661 104 V HA 0.494 4.613 4.120 -0.000 0.000 0.271 104 V C 0.307 176.423 176.094 0.036 0.000 1.315 104 V CA 0.583 62.911 62.300 0.046 0.000 1.072 104 V CB 0.119 31.960 31.823 0.031 0.000 0.830 104 V HN 0.698 nan 8.190 nan 0.000 0.443 105 A N 0.957 123.800 122.820 0.038 0.000 2.566 105 A HA 0.815 5.134 4.320 -0.000 0.000 0.297 105 A C -3.251 174.360 177.584 0.045 0.000 1.059 105 A CA -1.233 50.824 52.037 0.033 0.000 0.691 105 A CB 1.310 20.321 19.000 0.017 0.000 1.282 105 A HN 0.099 nan 8.150 nan 0.000 0.401 106 P HA 0.517 nan 4.420 nan 0.000 0.275 106 P C 0.764 178.088 177.300 0.040 0.000 1.266 106 P CA 1.364 64.485 63.100 0.034 0.000 0.793 106 P CB 0.728 32.445 31.700 0.029 0.000 1.074 107 G N -0.028 108.791 108.800 0.032 0.000 2.698 107 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.233 107 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.233 107 G C -2.630 172.293 174.900 0.037 0.000 1.352 107 G CA -0.426 44.694 45.100 0.035 0.000 0.879 107 G HN 0.697 nan 8.290 nan 0.000 0.567 108 P HA 0.440 nan 4.420 nan 0.000 0.276 108 P C -2.628 174.703 177.300 0.051 0.000 1.244 108 P CA -1.229 61.895 63.100 0.040 0.000 0.801 108 P CB -0.019 31.703 31.700 0.037 0.000 1.006 109 P HA 0.087 nan 4.420 nan 0.000 0.260 109 P C -0.610 176.737 177.300 0.077 0.000 1.185 109 P CA 0.789 63.927 63.100 0.063 0.000 0.763 109 P CB -0.107 31.625 31.700 0.054 0.000 0.776 110 T N 4.138 118.753 114.554 0.102 0.000 2.881 110 T HA 0.274 4.624 4.350 -0.000 0.000 0.291 110 T C -0.342 174.459 174.700 0.169 0.000 0.990 110 T CA -0.563 61.610 62.100 0.122 0.000 0.976 110 T CB 0.722 69.663 68.868 0.121 0.000 0.970 110 T HN 0.134 nan 8.240 nan 0.000 0.438 111 L N 5.016 126.343 121.223 0.175 0.000 2.565 111 L HA 0.259 4.599 4.340 -0.000 0.000 0.275 111 L C 0.903 177.970 176.870 0.328 0.000 1.137 111 L CA 0.282 55.272 54.840 0.250 0.000 0.915 111 L CB -0.372 41.814 42.059 0.213 0.000 1.232 111 L HN 0.739 nan 8.230 nan 0.000 0.473 112 L N 4.778 126.216 121.223 0.358 0.000 2.131 112 L HA 0.287 4.627 4.340 -0.000 0.000 0.206 112 L C 0.898 177.919 176.870 0.251 0.000 1.087 112 L CA 0.731 55.778 54.840 0.345 0.000 0.767 112 L CB -0.374 41.949 42.059 0.440 0.000 0.917 112 L HN 0.811 nan 8.230 nan 0.000 0.441 113 A N -0.998 121.979 122.820 0.261 0.000 2.586 113 A HA 0.640 4.960 4.320 -0.000 0.000 0.291 113 A C -1.536 176.202 177.584 0.257 0.000 1.062 113 A CA -0.578 51.379 52.037 -0.134 0.000 0.666 113 A CB 1.370 20.052 19.000 -0.530 0.000 1.281 113 A HN 0.065 nan 8.150 nan 0.000 0.421 114 Q N -0.805 119.020 119.800 0.041 0.000 2.451 114 Q HA 0.706 5.046 4.340 -0.000 0.000 0.281 114 Q C -0.199 175.953 176.000 0.253 0.000 1.099 114 Q CA -0.616 55.374 55.803 0.311 0.000 0.806 114 Q CB 2.771 31.690 28.738 0.301 0.000 1.419 114 Q HN 1.368 nan 8.270 nan 0.000 0.427 115 G N 0.458 109.491 108.800 0.387 0.000 2.682 115 G HA2 0.759 4.719 3.960 -0.000 0.000 0.290 115 G HA3 0.759 4.719 3.960 -0.000 0.000 0.290 115 G C -1.529 173.624 174.900 0.422 0.000 1.425 115 G CA -0.575 44.745 45.100 0.367 0.000 0.807 115 G HN 0.383 nan 8.290 nan 0.000 0.482 116 R N -0.647 120.083 120.500 0.383 0.000 2.739 116 R HA 0.650 4.989 4.340 -0.000 0.000 0.271 116 R C -1.412 175.081 176.300 0.322 0.000 1.010 116 R CA -0.857 55.438 56.100 0.324 0.000 0.897 116 R CB 2.718 33.112 30.300 0.156 0.000 1.236 116 R HN 0.587 nan 8.270 nan 0.000 0.466 117 Q N 0.950 120.926 119.800 0.293 0.000 2.352 117 Q HA 0.327 4.667 4.340 -0.000 0.000 0.270 117 Q C -1.702 174.376 176.000 0.130 0.000 1.006 117 Q CA -0.470 55.462 55.803 0.216 0.000 0.880 117 Q CB 2.817 31.732 28.738 0.295 0.000 1.392 117 Q HN 0.634 nan 8.270 nan 0.000 0.401 118 T N 1.876 116.481 114.554 0.086 0.000 2.794 118 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 118 T C -1.014 173.719 174.700 0.055 0.000 0.987 118 T CA -0.482 61.651 62.100 0.055 0.000 0.993 118 T CB 1.525 70.416 68.868 0.039 0.000 0.939 118 T HN 0.343 nan 8.240 nan 0.000 0.449 119 V N 2.173 122.117 119.914 0.050 0.000 2.628 119 V HA 0.849 4.968 4.120 -0.000 0.000 0.306 119 V C -0.686 175.437 176.094 0.047 0.000 1.045 119 V CA -0.747 61.583 62.300 0.049 0.000 0.905 119 V CB 1.653 33.510 31.823 0.056 0.000 0.997 119 V HN 1.111 nan 8.190 nan 0.000 0.436 120 A N 4.710 127.558 122.820 0.046 0.000 2.330 120 A HA 0.633 4.953 4.320 -0.000 0.000 0.327 120 A C -0.321 177.290 177.584 0.045 0.000 1.155 120 A CA -0.414 51.655 52.037 0.053 0.000 0.803 120 A CB 0.921 19.947 19.000 0.043 0.000 1.208 120 A HN 0.897 nan 8.150 nan 0.000 0.477 121 C N 2.976 122.309 119.300 0.055 0.000 2.499 121 C HA 0.607 5.067 4.460 -0.000 0.000 0.386 121 C C 0.430 175.423 174.990 0.004 0.000 1.293 121 C CA -0.011 59.031 59.018 0.040 0.000 1.884 121 C CB -1.447 26.328 27.740 0.058 0.000 2.509 121 C HN 0.793 nan 8.230 nan 0.000 0.566 122 M N 3.147 122.747 119.600 0.000 0.000 2.593 122 M HA 0.551 5.030 4.480 -0.000 0.000 0.290 122 M C -0.441 175.854 176.300 -0.008 0.000 1.244 122 M CA -0.550 54.738 55.300 -0.019 0.000 0.857 122 M CB 2.173 34.764 32.600 -0.015 0.000 1.738 122 M HN 0.594 nan 8.290 nan 0.000 0.461 123 R N 0.670 121.160 120.500 -0.016 0.000 2.750 123 R HA 0.577 4.917 4.340 -0.000 0.000 0.281 123 R C -1.028 175.271 176.300 -0.002 0.000 0.972 123 R CA -0.994 55.103 56.100 -0.005 0.000 0.912 123 R CB 2.921 33.218 30.300 -0.006 0.000 1.187 123 R HN 0.603 nan 8.270 nan 0.000 0.464 124 R N 1.182 121.686 120.500 0.006 0.000 2.234 124 R HA 0.426 4.765 4.340 -0.000 0.000 0.324 124 R C -0.649 175.660 176.300 0.015 0.000 1.054 124 R CA 0.101 56.208 56.100 0.011 0.000 0.912 124 R CB 1.040 31.348 30.300 0.013 0.000 1.030 124 R HN 0.749 nan 8.270 nan 0.000 0.455 125 A N 2.621 125.455 122.820 0.024 0.000 2.889 125 A HA 0.537 4.857 4.320 -0.000 0.000 0.235 125 A C 1.111 178.726 177.584 0.051 0.000 1.307 125 A CA -0.174 51.883 52.037 0.034 0.000 0.917 125 A CB 0.250 19.270 19.000 0.034 0.000 1.546 125 A HN 0.789 nan 8.150 nan 0.000 0.472 126 G N -1.581 107.263 108.800 0.073 0.000 2.402 126 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 126 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 126 G C 1.240 176.186 174.900 0.077 0.000 1.162 126 G CA 1.241 46.387 45.100 0.076 0.000 0.777 126 G HN 0.774 nan 8.290 nan 0.000 0.539 127 H N 0.476 119.543 119.070 -0.004 0.000 2.462 127 H HA 0.198 4.754 4.556 -0.001 0.000 0.292 127 H C 1.712 177.037 175.328 -0.005 0.000 1.049 127 H CA 0.888 56.933 56.048 -0.005 0.000 1.334 127 H CB 0.483 30.242 29.762 -0.006 0.000 1.404 127 H HN 0.512 nan 8.280 nan 0.000 0.544 128 G N -0.128 108.731 108.800 0.100 0.000 2.288 128 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.227 128 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.227 128 G C -1.369 173.554 174.900 0.038 0.000 1.339 128 G CA -0.758 44.372 45.100 0.050 0.000 1.057 128 G HN 0.061 nan 8.290 nan 0.000 0.470 129 L N 1.476 122.713 121.223 0.023 0.000 2.410 129 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 129 L C 0.316 177.184 176.870 -0.003 0.000 1.152 129 L CA 0.083 54.928 54.840 0.009 0.000 0.855 129 L CB 0.800 42.862 42.059 0.005 0.000 1.129 129 L HN 0.424 nan 8.230 nan 0.000 0.463 130 E N 4.380 124.567 120.200 -0.022 0.000 2.222 130 E HA 0.385 4.735 4.350 -0.000 0.000 0.267 130 E C -2.449 174.091 176.600 -0.100 0.000 0.884 130 E CA -2.031 54.338 56.400 -0.053 0.000 0.764 130 E CB 2.304 31.975 29.700 -0.049 0.000 1.169 130 E HN 0.259 nan 8.360 nan 0.000 0.413 131 P HA 0.014 nan 4.420 nan 0.000 0.271 131 P C -0.585 176.479 177.300 -0.392 0.000 1.216 131 P CA -0.191 62.714 63.100 -0.324 0.000 0.771 131 P CB 0.617 32.016 31.700 -0.501 0.000 0.864 132 V N -0.364 119.386 119.914 -0.275 0.000 3.074 132 V HA 0.512 4.631 4.120 -0.000 0.000 0.314 132 V C -0.047 176.116 176.094 0.115 0.000 1.117 132 V CA -1.325 60.914 62.300 -0.101 0.000 1.014 132 V CB 1.731 33.540 31.823 -0.024 0.000 1.057 132 V HN 0.378 nan 8.190 nan 0.000 0.438 133 E N 1.059 121.389 120.200 0.217 0.000 2.414 133 E HA 0.268 4.618 4.350 -0.000 0.000 0.263 133 E C -0.453 176.229 176.600 0.136 0.000 1.000 133 E CA -0.267 56.275 56.400 0.237 0.000 0.914 133 E CB 1.301 31.076 29.700 0.126 0.000 0.948 133 E HN 0.682 nan 8.360 nan 0.000 0.444 134 V N 6.889 126.871 119.914 0.114 0.000 2.557 134 V HA -0.015 4.105 4.120 -0.000 0.000 0.301 134 V C -1.992 174.138 176.094 0.059 0.000 1.026 134 V CA -0.926 61.418 62.300 0.074 0.000 1.137 134 V CB 0.174 32.030 31.823 0.055 0.000 0.917 134 V HN 0.708 nan 8.190 nan 0.000 0.484 135 P HA 0.092 nan 4.420 nan 0.000 0.266 135 P C 0.630 177.958 177.300 0.047 0.000 1.195 135 P CA 0.222 63.351 63.100 0.049 0.000 0.768 135 P CB 0.721 32.451 31.700 0.049 0.000 0.838 136 A N 3.337 126.180 122.820 0.039 0.000 1.948 136 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 136 A C 2.121 179.731 177.584 0.044 0.000 1.177 136 A CA 1.899 53.956 52.037 0.034 0.000 0.636 136 A CB -1.196 17.820 19.000 0.026 0.000 0.815 136 A HN 0.676 nan 8.150 nan 0.000 0.449 137 E N -0.752 119.478 120.200 0.050 0.000 2.085 137 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 137 E C 1.880 178.533 176.600 0.089 0.000 0.994 137 E CA 1.519 57.956 56.400 0.061 0.000 0.801 137 E CB -0.186 29.545 29.700 0.051 0.000 0.743 137 E HN 0.469 nan 8.360 nan 0.000 0.453 138 L N 1.155 122.435 121.223 0.095 0.000 2.044 138 L HA -0.085 4.254 4.340 -0.000 0.000 0.205 138 L C 2.288 179.237 176.870 0.131 0.000 1.075 138 L CA 1.650 56.574 54.840 0.140 0.000 0.747 138 L CB -0.453 41.678 42.059 0.120 0.000 0.903 138 L HN -0.013 nan 8.230 nan 0.000 0.435 139 R N -0.716 119.831 120.500 0.077 0.000 2.083 139 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 139 R C 2.358 178.686 176.300 0.048 0.000 1.137 139 R CA 1.997 58.125 56.100 0.047 0.000 0.951 139 R CB -0.405 29.910 30.300 0.025 0.000 0.851 139 R HN 0.348 nan 8.270 nan 0.000 0.434 140 R N 0.134 120.665 120.500 0.051 0.000 2.083 140 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 140 R C 2.416 178.754 176.300 0.064 0.000 1.137 140 R CA 1.490 57.612 56.100 0.036 0.000 0.951 140 R CB -0.490 29.830 30.300 0.034 0.000 0.851 140 R HN 0.247 nan 8.270 nan 0.000 0.434 141 A N 1.173 124.090 122.820 0.162 0.000 1.908 141 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 141 A C 2.192 180.039 177.584 0.438 0.000 1.181 141 A CA 1.319 53.546 52.037 0.317 0.000 0.627 141 A CB -0.582 18.598 19.000 0.300 0.000 0.818 141 A HN 0.195 nan 8.150 nan 0.000 0.445 142 L N -0.629 120.790 121.223 0.326 0.000 2.056 142 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 142 L C 2.797 179.673 176.870 0.010 0.000 1.078 142 L CA 1.403 56.305 54.840 0.103 0.000 0.749 142 L CB -0.352 41.674 42.059 -0.056 0.000 0.901 142 L HN 0.312 nan 8.230 nan 0.000 0.433 143 S N -0.825 114.872 115.700 -0.006 0.000 2.419 143 S HA -0.173 4.296 4.470 -0.000 0.000 0.233 143 S C 2.023 176.563 174.600 -0.099 0.000 1.016 143 S CA 1.197 59.366 58.200 -0.052 0.000 0.974 143 S CB -0.145 63.028 63.200 -0.046 0.000 0.786 143 S HN 0.352 nan 8.310 nan 0.000 0.492 144 R N -0.816 119.585 120.500 -0.164 0.000 2.123 144 R HA 0.111 4.450 4.340 -0.000 0.000 0.209 144 R C 1.005 177.039 176.300 -0.445 0.000 1.078 144 R CA 0.663 56.529 56.100 -0.389 0.000 1.028 144 R CB 0.042 29.953 30.300 -0.648 0.000 0.939 144 R HN 0.379 nan 8.270 nan 0.000 0.463 145 Y N -1.278 119.016 120.300 -0.010 0.000 2.444 145 Y HA 0.435 4.984 4.550 -0.001 0.000 0.249 145 Y C 0.669 176.641 175.900 0.119 0.000 1.134 145 Y CA 0.076 58.163 58.100 -0.023 0.000 1.261 145 Y CB 1.270 39.491 38.460 -0.398 0.000 1.143 145 Y HN 0.105 nan 8.280 nan 0.000 0.523 146 A N 0.371 123.275 122.820 0.141 0.000 2.795 146 A HA 0.596 4.915 4.320 -0.000 0.000 0.282 146 A C -0.213 177.345 177.584 -0.044 0.000 0.964 146 A CA -0.196 51.854 52.037 0.023 0.000 1.045 146 A CB -0.723 18.143 19.000 -0.223 0.000 1.174 146 A HN 0.023 nan 8.150 nan 0.000 0.493 147 V N 0.000 119.901 119.914 -0.022 0.000 2.409 147 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 147 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 147 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556