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 1m4j_1_B DATA FIRST_RESID 7 DATA SEQUENCE IQASEDVKEI FARARNGKYR LLKISIENEQ LVVGSCSPPS DSWEQDYDSF DATA SEQUENCE VLPLLEDKQP CYVLFRLDSQ NAQGYEWIFI AWSPDHSHVR QKMLYAATRA DATA SEQUENCE TLKKEFGGGH IKDEVFGTVK EDVSLHGYKK YLL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.128 176.117 0.019 0.000 1.063 7 I CA 0.000 61.306 61.300 0.010 0.000 1.566 7 I CB 0.000 38.004 38.000 0.006 0.000 1.214 8 Q N 4.615 124.425 119.800 0.017 0.000 2.693 8 Q HA 0.910 5.249 4.340 -0.000 0.000 0.306 8 Q C -1.471 174.540 176.000 0.018 0.000 0.969 8 Q CA -1.183 54.636 55.803 0.026 0.000 0.757 8 Q CB 2.670 31.419 28.738 0.018 0.000 1.494 8 Q HN 0.654 nan 8.270 nan 0.000 0.459 9 A N 1.178 124.009 122.820 0.019 0.000 2.274 9 A HA 0.578 4.898 4.320 -0.000 0.000 0.309 9 A C 0.140 177.676 177.584 -0.079 0.000 1.226 9 A CA -0.267 51.745 52.037 -0.042 0.000 0.853 9 A CB 0.695 19.664 19.000 -0.052 0.000 1.146 9 A HN 0.736 nan 8.150 nan 0.000 0.518 10 S N 1.917 117.556 115.700 -0.101 0.000 2.596 10 S HA 0.133 4.603 4.470 -0.000 0.000 0.260 10 S C 0.584 175.111 174.600 -0.121 0.000 1.336 10 S CA -0.137 58.010 58.200 -0.089 0.000 0.993 10 S CB 0.503 63.656 63.200 -0.078 0.000 0.923 10 S HN 0.653 nan 8.310 nan 0.000 0.567 11 E N 0.682 120.831 120.200 -0.086 0.000 2.268 11 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 11 E C 1.270 177.807 176.600 -0.105 0.000 0.995 11 E CA 0.757 57.106 56.400 -0.085 0.000 0.836 11 E CB -0.397 29.273 29.700 -0.050 0.000 0.763 11 E HN 0.652 nan 8.360 nan 0.000 0.491 12 D N 0.354 120.693 120.400 -0.102 0.000 2.117 12 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 12 D C 2.066 178.270 176.300 -0.160 0.000 0.987 12 D CA 0.714 54.655 54.000 -0.099 0.000 0.829 12 D CB 0.017 40.770 40.800 -0.079 0.000 0.961 12 D HN 0.035 nan 8.370 nan 0.000 0.460 13 V N 1.134 120.902 119.914 -0.243 0.000 2.427 13 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 13 V C 2.249 177.927 176.094 -0.693 0.000 1.051 13 V CA 1.365 63.398 62.300 -0.446 0.000 1.048 13 V CB -0.310 31.213 31.823 -0.499 0.000 0.666 13 V HN 0.159 nan 8.190 nan 0.000 0.456 14 K N -0.221 119.885 120.400 -0.491 0.000 2.283 14 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 14 K C 2.132 178.664 176.600 -0.112 0.000 1.048 14 K CA 1.105 57.195 56.287 -0.328 0.000 0.948 14 K CB -0.046 32.380 32.500 -0.124 0.000 0.742 14 K HN 0.537 nan 8.250 nan 0.000 0.458 15 E N 1.129 121.267 120.200 -0.102 0.000 2.107 15 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 15 E C 1.871 178.494 176.600 0.037 0.000 0.982 15 E CA 0.662 57.050 56.400 -0.020 0.000 0.809 15 E CB 0.111 29.798 29.700 -0.020 0.000 0.756 15 E HN 0.239 nan 8.360 nan 0.000 0.459 16 I N 0.318 120.892 120.570 0.006 0.000 2.315 16 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 16 I C 2.065 178.349 176.117 0.278 0.000 1.117 16 I CA 0.909 62.280 61.300 0.118 0.000 1.404 16 I CB -0.303 37.697 38.000 -0.000 0.000 1.071 16 I HN 0.173 nan 8.210 nan 0.000 0.419 17 F N 1.000 120.977 119.950 0.044 0.000 2.095 17 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 17 F C 2.747 178.504 175.800 -0.072 0.000 1.104 17 F CA 0.676 58.683 58.000 0.011 0.000 1.232 17 F CB -0.299 38.660 39.000 -0.069 0.000 0.987 17 F HN 0.091 nan 8.300 nan 0.000 0.475 18 A N 0.466 123.373 122.820 0.145 0.000 1.902 18 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 18 A C 2.127 179.764 177.584 0.088 0.000 1.181 18 A CA 1.296 53.361 52.037 0.047 0.000 0.623 18 A CB -0.696 18.323 19.000 0.032 0.000 0.818 18 A HN 0.268 nan 8.150 nan 0.000 0.443 19 R N -0.599 119.985 120.500 0.140 0.000 2.081 19 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 19 R C 2.484 178.886 176.300 0.170 0.000 1.131 19 R CA 1.220 57.394 56.100 0.123 0.000 0.960 19 R CB -0.455 29.941 30.300 0.161 0.000 0.856 19 R HN 0.533 nan 8.270 nan 0.000 0.436 20 A N 1.251 124.295 122.820 0.373 0.000 1.877 20 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 20 A C 2.046 179.919 177.584 0.482 0.000 1.186 20 A CA 1.157 53.500 52.037 0.510 0.000 0.620 20 A CB -0.349 19.014 19.000 0.605 0.000 0.822 20 A HN 0.224 nan 8.150 nan 0.000 0.443 21 R N -0.527 120.179 120.500 0.342 0.000 2.189 21 R HA -0.050 4.290 4.340 -0.000 0.000 0.223 21 R C 1.481 177.945 176.300 0.274 0.000 1.092 21 R CA 0.914 57.212 56.100 0.330 0.000 0.989 21 R CB -0.284 29.933 30.300 -0.138 0.000 0.876 21 R HN 0.442 nan 8.270 nan 0.000 0.457 22 N N -0.027 118.774 118.700 0.169 0.000 2.512 22 N HA -0.071 4.668 4.740 -0.000 0.000 0.183 22 N C 1.002 176.602 175.510 0.150 0.000 1.073 22 N CA 1.203 54.336 53.050 0.139 0.000 0.911 22 N CB 0.577 39.100 38.487 0.060 0.000 0.964 22 N HN 0.426 nan 8.380 nan 0.000 0.447 23 G N 0.230 109.065 108.800 0.059 0.000 2.179 23 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.220 23 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.220 23 G C 1.056 175.846 174.900 -0.183 0.000 0.990 23 G CA 0.383 45.379 45.100 -0.173 0.000 0.646 23 G HN 0.400 nan 8.290 nan 0.000 0.517 24 K N -0.834 119.458 120.400 -0.181 0.000 2.283 24 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 24 K C 0.347 176.626 176.600 -0.535 0.000 1.048 24 K CA 0.871 56.928 56.287 -0.384 0.000 0.948 24 K CB 0.031 32.219 32.500 -0.519 0.000 0.742 24 K HN 0.561 nan 8.250 nan 0.000 0.458 25 Y N -1.114 119.158 120.300 -0.046 0.000 2.499 25 Y HA 0.237 4.786 4.550 -0.000 0.000 0.347 25 Y C 0.976 176.768 175.900 -0.180 0.000 0.987 25 Y CA -1.221 56.833 58.100 -0.078 0.000 1.044 25 Y CB 1.678 40.143 38.460 0.008 0.000 1.245 25 Y HN -0.304 nan 8.280 nan 0.000 0.461 26 R N 1.885 122.331 120.500 -0.091 0.000 2.140 26 R HA 0.245 4.585 4.340 -0.000 0.000 0.213 26 R C -0.668 175.356 176.300 -0.460 0.000 1.059 26 R CA 1.149 57.039 56.100 -0.350 0.000 1.000 26 R CB 0.001 30.167 30.300 -0.224 0.000 0.910 26 R HN 0.685 nan 8.270 nan 0.000 0.455 27 L N -3.069 118.049 121.223 -0.175 0.000 2.671 27 L HA 0.554 4.894 4.340 -0.000 0.000 0.259 27 L C -1.749 175.121 176.870 -0.001 0.000 1.021 27 L CA -1.296 53.515 54.840 -0.049 0.000 0.871 27 L CB 1.741 43.778 42.059 -0.035 0.000 1.472 27 L HN -0.141 nan 8.230 nan 0.000 0.410 28 L N 1.527 122.762 121.223 0.020 0.000 2.431 28 L HA 0.585 4.924 4.340 -0.000 0.000 0.266 28 L C -0.851 175.988 176.870 -0.053 0.000 0.978 28 L CA -0.591 54.216 54.840 -0.055 0.000 0.822 28 L CB 2.349 44.383 42.059 -0.041 0.000 1.310 28 L HN 0.657 nan 8.230 nan 0.000 0.409 29 K N 3.432 123.805 120.400 -0.044 0.000 2.213 29 K HA 0.615 4.935 4.320 -0.000 0.000 0.270 29 K C -1.217 175.406 176.600 0.039 0.000 1.002 29 K CA -0.553 55.730 56.287 -0.007 0.000 0.868 29 K CB 1.147 33.636 32.500 -0.018 0.000 1.093 29 K HN 0.395 nan 8.250 nan 0.000 0.454 30 I N 2.654 123.293 120.570 0.114 0.000 2.433 30 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 30 I C -0.275 176.014 176.117 0.288 0.000 1.001 30 I CA -0.591 60.829 61.300 0.200 0.000 1.119 30 I CB 1.510 39.654 38.000 0.242 0.000 1.289 30 I HN 0.617 nan 8.210 nan 0.000 0.438 31 S N 5.723 121.560 115.700 0.229 0.000 2.671 31 S HA 0.712 5.182 4.470 -0.000 0.000 0.299 31 S C -0.342 174.357 174.600 0.165 0.000 1.116 31 S CA -0.618 57.737 58.200 0.258 0.000 0.912 31 S CB 2.587 65.899 63.200 0.187 0.000 1.130 31 S HN 0.377 nan 8.310 nan 0.000 0.501 32 I N 1.830 122.450 120.570 0.084 0.000 2.355 32 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 32 I C -0.356 175.773 176.117 0.021 0.000 0.999 32 I CA -0.051 61.215 61.300 -0.058 0.000 1.163 32 I CB 1.160 38.944 38.000 -0.359 0.000 1.316 32 I HN 0.481 nan 8.210 nan 0.000 0.454 33 E N 6.432 126.645 120.200 0.022 0.000 2.244 33 E HA 0.280 4.630 4.350 -0.000 0.000 0.260 33 E C -0.913 175.693 176.600 0.011 0.000 0.884 33 E CA -0.702 55.714 56.400 0.027 0.000 0.777 33 E CB 1.290 31.009 29.700 0.030 0.000 1.197 33 E HN 0.505 nan 8.360 nan 0.000 0.416 34 N N 4.094 122.800 118.700 0.009 0.000 2.696 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.256 34 N C -0.844 174.666 175.510 -0.001 0.000 1.031 34 N CA 0.912 53.965 53.050 0.004 0.000 0.730 34 N CB -0.633 37.856 38.487 0.003 0.000 0.894 34 N HN 0.735 nan 8.380 nan 0.000 0.544 35 E N -2.036 118.161 120.200 -0.004 0.000 2.360 35 E HA -0.277 4.073 4.350 -0.000 0.000 0.238 35 E C 0.051 176.648 176.600 -0.005 0.000 1.186 35 E CA 1.098 57.493 56.400 -0.007 0.000 0.719 35 E CB -1.216 28.483 29.700 -0.003 0.000 1.236 35 E HN 0.822 nan 8.360 nan 0.000 0.386 36 Q N -0.512 119.285 119.800 -0.005 0.000 2.340 36 Q HA 0.518 4.858 4.340 -0.000 0.000 0.276 36 Q C -1.010 174.996 176.000 0.010 0.000 1.048 36 Q CA -0.714 55.089 55.803 -0.001 0.000 0.832 36 Q CB 1.416 30.150 28.738 -0.006 0.000 1.373 36 Q HN 0.209 nan 8.270 nan 0.000 0.409 37 L N 3.943 125.180 121.223 0.023 0.000 2.278 37 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 37 L C -0.228 176.659 176.870 0.029 0.000 1.072 37 L CA -0.622 54.255 54.840 0.061 0.000 0.819 37 L CB 0.882 43.001 42.059 0.100 0.000 1.176 37 L HN 0.421 nan 8.230 nan 0.000 0.435 38 V N 1.802 121.745 119.914 0.047 0.000 2.864 38 V HA 0.568 4.688 4.120 -0.000 0.000 0.314 38 V C -0.131 175.982 176.094 0.032 0.000 1.073 38 V CA -0.853 61.454 62.300 0.012 0.000 0.956 38 V CB 2.085 33.913 31.823 0.009 0.000 1.023 38 V HN 0.291 nan 8.190 nan 0.000 0.435 39 V N 3.650 123.557 119.914 -0.011 0.000 2.408 39 V HA 0.473 4.593 4.120 -0.000 0.000 0.267 39 V C 1.418 177.500 176.094 -0.020 0.000 1.047 39 V CA 0.925 63.219 62.300 -0.010 0.000 0.937 39 V CB 0.557 32.344 31.823 -0.060 0.000 0.999 39 V HN 1.203 nan 8.190 nan 0.000 0.472 40 G N 3.046 111.844 108.800 -0.003 0.000 2.939 40 G HA2 0.305 4.265 3.960 -0.000 0.000 0.210 40 G HA3 0.305 4.265 3.960 -0.000 0.000 0.210 40 G C 0.412 175.289 174.900 -0.038 0.000 1.160 40 G CA 0.706 45.801 45.100 -0.009 0.000 0.770 40 G HN 0.708 nan 8.290 nan 0.000 0.543 41 S N -1.784 113.876 115.700 -0.067 0.000 2.614 41 S HA 0.463 4.933 4.470 -0.000 0.000 0.280 41 S C -1.311 173.193 174.600 -0.160 0.000 1.111 41 S CA -0.200 57.940 58.200 -0.100 0.000 0.847 41 S CB 0.602 63.756 63.200 -0.077 0.000 1.079 41 S HN 1.015 nan 8.310 nan 0.000 0.452 42 C N 1.298 120.469 119.300 -0.215 0.000 3.239 42 C HA 0.974 5.434 4.460 -0.000 0.000 0.329 42 C C -0.867 173.963 174.990 -0.266 0.000 1.252 42 C CA -0.494 58.333 59.018 -0.319 0.000 1.323 42 C CB 0.950 28.298 27.740 -0.653 0.000 1.663 42 C HN 0.827 nan 8.230 nan 0.000 0.487 43 S N 2.081 117.632 115.700 -0.248 0.000 2.546 43 S HA 0.759 5.229 4.470 -0.000 0.000 0.272 43 S C -3.039 171.478 174.600 -0.139 0.000 1.140 43 S CA -0.381 57.627 58.200 -0.320 0.000 0.920 43 S CB 2.223 64.871 63.200 -0.919 0.000 1.083 43 S HN 0.767 nan 8.310 nan 0.000 0.476 44 P HA 0.388 nan 4.420 nan 0.000 0.274 44 P C -2.637 174.635 177.300 -0.047 0.000 1.246 44 P CA -1.344 61.736 63.100 -0.032 0.000 0.795 44 P CB -0.173 31.504 31.700 -0.039 0.000 1.006 45 P HA 0.124 nan 4.420 nan 0.000 0.274 45 P C 0.292 177.653 177.300 0.101 0.000 1.231 45 P CA 0.245 63.367 63.100 0.037 0.000 0.790 45 P CB 0.723 32.386 31.700 -0.063 0.000 0.951 46 S N 0.232 116.030 115.700 0.163 0.000 3.313 46 S HA 0.152 4.622 4.470 -0.000 0.000 0.247 46 S C 0.263 174.900 174.600 0.062 0.000 1.058 46 S CA 0.196 58.470 58.200 0.122 0.000 0.794 46 S CB -0.139 63.164 63.200 0.172 0.000 0.842 46 S HN 0.357 nan 8.310 nan 0.000 0.526 47 D N 0.918 121.348 120.400 0.050 0.000 2.720 47 D HA 0.340 4.980 4.640 -0.000 0.000 0.232 47 D C -0.170 176.153 176.300 0.038 0.000 1.173 47 D CA -0.056 53.956 54.000 0.020 0.000 1.082 47 D CB 0.415 41.204 40.800 -0.018 0.000 1.235 47 D HN 0.469 nan 8.370 nan 0.000 0.636 48 S N 0.335 116.041 115.700 0.011 0.000 2.589 48 S HA 0.013 4.483 4.470 -0.000 0.000 0.265 48 S C 1.560 176.202 174.600 0.070 0.000 1.342 48 S CA -0.761 57.458 58.200 0.031 0.000 1.005 48 S CB 0.480 63.644 63.200 -0.059 0.000 0.909 48 S HN 0.726 nan 8.310 nan 0.000 0.555 49 W N 1.415 122.788 121.300 0.122 0.000 2.338 49 W HA -0.151 4.509 4.660 -0.000 0.000 0.304 49 W C 1.194 177.903 176.519 0.316 0.000 1.212 49 W CA 1.488 58.988 57.345 0.257 0.000 1.264 49 W CB -1.187 28.449 29.460 0.293 0.000 1.142 49 W HN 0.818 nan 8.180 nan 0.000 0.512 50 E N 0.821 120.425 120.200 -0.993 0.000 2.085 50 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 50 E C 2.370 178.779 176.600 -0.317 0.000 0.994 50 E CA 2.195 58.013 56.400 -0.970 0.000 0.801 50 E CB -0.401 28.661 29.700 -1.063 0.000 0.743 50 E HN 0.469 nan 8.360 nan 0.000 0.453 51 Q N 0.423 120.085 119.800 -0.230 0.000 2.084 51 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 51 Q C 1.751 177.678 176.000 -0.121 0.000 0.978 51 Q CA 1.322 57.035 55.803 -0.149 0.000 0.844 51 Q CB 0.019 28.679 28.738 -0.130 0.000 0.898 51 Q HN 0.196 nan 8.270 nan 0.000 0.426 52 D N -0.312 120.080 120.400 -0.013 0.000 2.178 52 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 52 D C 1.434 177.838 176.300 0.174 0.000 0.974 52 D CA 0.851 54.835 54.000 -0.028 0.000 0.841 52 D CB -0.204 40.770 40.800 0.291 0.000 0.953 52 D HN 0.283 nan 8.370 nan 0.000 0.478 53 Y N 1.053 121.464 120.300 0.186 0.000 2.145 53 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 53 Y C 2.106 177.932 175.900 -0.122 0.000 1.145 53 Y CA 1.859 59.888 58.100 -0.117 0.000 1.148 53 Y CB 0.023 38.275 38.460 -0.347 0.000 0.981 53 Y HN -0.098 nan 8.280 nan 0.000 0.507 54 D N -0.763 119.714 120.400 0.129 0.000 2.123 54 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 54 D C 2.131 178.394 176.300 -0.062 0.000 0.992 54 D CA 1.899 55.918 54.000 0.031 0.000 0.833 54 D CB -0.208 40.564 40.800 -0.046 0.000 0.954 54 D HN 0.412 nan 8.370 nan 0.000 0.455 55 S N -1.453 114.121 115.700 -0.211 0.000 2.446 55 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 55 S C 1.477 175.945 174.600 -0.221 0.000 1.016 55 S CA 0.241 58.244 58.200 -0.329 0.000 0.943 55 S CB -0.341 62.498 63.200 -0.602 0.000 0.786 55 S HN 0.224 nan 8.310 nan 0.000 0.508 56 F N 0.934 120.910 119.950 0.043 0.000 2.602 56 F HA 0.425 4.952 4.527 0.000 0.000 0.284 56 F C 2.271 178.039 175.800 -0.054 0.000 1.111 56 F CA -0.881 57.129 58.000 0.016 0.000 1.405 56 F CB -0.787 38.254 39.000 0.069 0.000 1.121 56 F HN 0.015 nan 8.300 nan 0.000 0.603 57 V N 0.603 120.535 119.914 0.030 0.000 2.229 57 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 57 V C 2.507 178.507 176.094 -0.156 0.000 1.042 57 V CA 1.299 63.503 62.300 -0.160 0.000 1.000 57 V CB -0.731 30.778 31.823 -0.524 0.000 0.637 57 V HN 0.147 nan 8.190 nan 0.000 0.446 58 L N -0.102 121.045 121.223 -0.126 0.000 2.081 58 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 58 L C 0.245 177.022 176.870 -0.155 0.000 1.080 58 L CA 2.265 57.007 54.840 -0.163 0.000 0.754 58 L CB -3.054 38.947 42.059 -0.097 0.000 0.893 58 L HN 0.377 nan 8.230 nan 0.000 0.433 59 P HA -0.099 nan 4.420 nan 0.000 0.228 59 P C 1.969 179.221 177.300 -0.079 0.000 1.151 59 P CA 0.909 63.975 63.100 -0.056 0.000 0.770 59 P CB 0.066 31.766 31.700 0.001 0.000 0.786 60 L N -2.057 119.095 121.223 -0.117 0.000 2.446 60 L HA 0.053 4.393 4.340 -0.000 0.000 0.219 60 L C 0.848 177.604 176.870 -0.191 0.000 1.116 60 L CA 0.115 54.880 54.840 -0.125 0.000 0.844 60 L CB -0.420 41.571 42.059 -0.114 0.000 0.970 60 L HN -0.071 nan 8.230 nan 0.000 0.457 61 L N 1.102 122.122 121.223 -0.339 0.000 2.283 61 L HA 0.185 4.525 4.340 -0.000 0.000 0.287 61 L C 0.213 176.998 176.870 -0.142 0.000 1.073 61 L CA -0.115 54.404 54.840 -0.535 0.000 0.822 61 L CB 0.330 41.581 42.059 -1.348 0.000 1.186 61 L HN 0.111 nan 8.230 nan 0.000 0.436 62 E N 2.225 122.486 120.200 0.103 0.000 2.354 62 E HA 0.010 4.360 4.350 -0.000 0.000 0.269 62 E C 0.064 176.862 176.600 0.330 0.000 1.036 62 E CA -0.508 55.992 56.400 0.168 0.000 0.876 62 E CB 1.398 31.170 29.700 0.119 0.000 1.009 62 E HN 0.523 nan 8.360 nan 0.000 0.416 63 D N 2.061 122.589 120.400 0.213 0.000 2.178 63 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 63 D C 0.339 176.733 176.300 0.157 0.000 0.974 63 D CA 1.419 55.554 54.000 0.225 0.000 0.841 63 D CB 0.254 41.133 40.800 0.132 0.000 0.953 63 D HN 0.294 nan 8.370 nan 0.000 0.478 64 K N 0.012 120.471 120.400 0.099 0.000 2.792 64 K HA 0.185 4.505 4.320 -0.000 0.000 0.207 64 K C -0.273 176.333 176.600 0.010 0.000 1.103 64 K CA -0.215 56.104 56.287 0.053 0.000 1.048 64 K CB 1.106 33.637 32.500 0.052 0.000 0.777 64 K HN -0.138 nan 8.250 nan 0.000 0.468 65 Q N 1.131 120.927 119.800 -0.006 0.000 2.268 65 Q HA 0.319 4.659 4.340 -0.000 0.000 0.266 65 Q C -3.052 172.846 176.000 -0.170 0.000 1.006 65 Q CA -2.083 53.680 55.803 -0.067 0.000 0.824 65 Q CB 2.133 30.869 28.738 -0.004 0.000 1.306 65 Q HN -0.137 nan 8.270 nan 0.000 0.424 66 P HA 0.486 nan 4.420 nan 0.000 0.276 66 P C -0.828 175.992 177.300 -0.799 0.000 1.252 66 P CA -0.375 62.293 63.100 -0.720 0.000 0.802 66 P CB 0.761 31.828 31.700 -1.056 0.000 1.035 67 C N -0.986 118.012 119.300 -0.503 0.000 3.259 67 C HA 0.634 5.094 4.460 -0.000 0.000 0.344 67 C C -1.790 173.138 174.990 -0.103 0.000 1.401 67 C CA -0.919 57.953 59.018 -0.243 0.000 1.219 67 C CB 0.105 27.852 27.740 0.012 0.000 1.521 67 C HN 0.531 nan 8.230 nan 0.000 0.455 68 Y N -0.073 120.363 120.300 0.226 0.000 2.485 68 Y HA 0.753 5.303 4.550 -0.000 0.000 0.345 68 Y C -0.003 175.893 175.900 -0.007 0.000 0.998 68 Y CA -1.084 57.106 58.100 0.149 0.000 1.059 68 Y CB 2.136 40.654 38.460 0.098 0.000 1.234 68 Y HN 0.605 nan 8.280 nan 0.000 0.461 69 V N 4.396 124.370 119.914 0.100 0.000 2.525 69 V HA 0.342 4.462 4.120 -0.000 0.000 0.299 69 V C -0.680 175.347 176.094 -0.111 0.000 1.034 69 V CA -0.839 61.451 62.300 -0.016 0.000 0.863 69 V CB 1.625 33.436 31.823 -0.021 0.000 0.999 69 V HN 0.585 nan 8.190 nan 0.000 0.423 70 L N 5.425 126.538 121.223 -0.184 0.000 2.265 70 L HA 0.542 4.881 4.340 -0.000 0.000 0.289 70 L C -0.829 176.185 176.870 0.240 0.000 1.033 70 L CA -0.187 54.529 54.840 -0.206 0.000 0.814 70 L CB 1.088 42.690 42.059 -0.762 0.000 1.203 70 L HN 0.551 nan 8.230 nan 0.000 0.423 71 F N 4.130 124.161 119.950 0.135 0.000 2.444 71 F HA 0.448 4.975 4.527 -0.000 0.000 0.342 71 F C 0.347 176.023 175.800 -0.207 0.000 1.121 71 F CA -0.639 57.351 58.000 -0.016 0.000 0.997 71 F CB 1.190 40.089 39.000 -0.168 0.000 1.130 71 F HN 0.387 nan 8.300 nan 0.000 0.454 72 R N 6.901 126.685 120.500 -1.192 0.000 2.265 72 R HA 0.478 4.818 4.340 -0.000 0.000 0.314 72 R C -0.897 174.896 176.300 -0.844 0.000 1.053 72 R CA -0.389 54.759 56.100 -1.587 0.000 0.931 72 R CB 0.578 29.668 30.300 -2.017 0.000 1.024 72 R HN 0.824 nan 8.270 nan 0.000 0.457 73 L N 2.572 123.484 121.223 -0.519 0.000 2.488 73 L HA 0.161 4.501 4.340 -0.000 0.000 0.249 73 L C 0.835 177.609 176.870 -0.159 0.000 1.151 73 L CA -0.548 54.121 54.840 -0.285 0.000 0.806 73 L CB 0.724 42.591 42.059 -0.320 0.000 1.261 73 L HN 0.688 nan 8.230 nan 0.000 0.484 74 D N -1.067 119.339 120.400 0.010 0.000 2.346 74 D HA 0.009 4.649 4.640 -0.000 0.000 0.206 74 D C 0.802 177.235 176.300 0.221 0.000 1.001 74 D CA 0.330 54.434 54.000 0.173 0.000 0.871 74 D CB 0.277 41.239 40.800 0.271 0.000 0.943 74 D HN 0.517 nan 8.370 nan 0.000 0.518 75 S N -0.074 115.693 115.700 0.111 0.000 2.645 75 S HA 0.446 4.916 4.470 -0.000 0.000 0.266 75 S C 0.121 174.766 174.600 0.076 0.000 1.258 75 S CA -0.629 57.619 58.200 0.080 0.000 0.990 75 S CB 1.844 65.067 63.200 0.038 0.000 0.967 75 S HN -0.020 nan 8.310 nan 0.000 0.556 76 Q N 0.493 120.300 119.800 0.011 0.000 2.456 76 Q HA 0.473 4.813 4.340 -0.000 0.000 0.283 76 Q C -1.097 174.912 176.000 0.014 0.000 1.084 76 Q CA -1.031 54.758 55.803 -0.024 0.000 0.801 76 Q CB 1.766 30.396 28.738 -0.179 0.000 1.434 76 Q HN 0.877 nan 8.270 nan 0.000 0.419 77 N N -0.558 118.168 118.700 0.044 0.000 2.989 77 N HA 0.476 5.216 4.740 -0.000 0.000 0.338 77 N C 0.249 175.777 175.510 0.031 0.000 1.369 77 N CA -0.310 52.768 53.050 0.047 0.000 0.794 77 N CB -0.055 38.477 38.487 0.075 0.000 1.359 77 N HN 0.549 nan 8.380 nan 0.000 0.609 78 A N -1.269 121.568 122.820 0.027 0.000 2.125 78 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 78 A C 1.380 178.981 177.584 0.028 0.000 1.156 78 A CA 1.227 53.273 52.037 0.017 0.000 0.671 78 A CB -0.767 18.239 19.000 0.010 0.000 0.794 78 A HN 0.684 nan 8.150 nan 0.000 0.459 79 Q N -1.415 118.420 119.800 0.059 0.000 2.219 79 Q HA 0.401 4.741 4.340 -0.000 0.000 0.209 79 Q C 0.726 176.846 176.000 0.201 0.000 0.854 79 Q CA 0.213 56.082 55.803 0.111 0.000 0.960 79 Q CB 0.577 29.343 28.738 0.045 0.000 1.116 79 Q HN 0.741 nan 8.270 nan 0.000 0.500 80 G N 0.136 109.001 108.800 0.108 0.000 2.352 80 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.324 80 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.324 80 G C -1.135 173.799 174.900 0.056 0.000 1.249 80 G CA -1.127 43.993 45.100 0.034 0.000 1.053 80 G HN 0.150 nan 8.290 nan 0.000 0.492 81 Y N 1.860 122.239 120.300 0.131 0.000 2.788 81 Y HA 0.319 4.868 4.550 -0.000 0.000 0.341 81 Y C 1.533 177.544 175.900 0.184 0.000 1.258 81 Y CA 0.998 59.140 58.100 0.070 0.000 1.503 81 Y CB 0.398 38.819 38.460 -0.065 0.000 1.325 81 Y HN 0.458 nan 8.280 nan 0.000 0.614 82 E N 1.801 122.146 120.200 0.242 0.000 2.277 82 E HA 0.221 4.571 4.350 -0.000 0.000 0.274 82 E C -1.339 175.349 176.600 0.147 0.000 1.022 82 E CA -0.542 56.020 56.400 0.269 0.000 0.853 82 E CB 1.018 30.810 29.700 0.154 0.000 1.086 82 E HN 0.448 nan 8.360 nan 0.000 0.397 83 W N 1.467 122.865 121.300 0.164 0.000 2.882 83 W HA 0.484 5.144 4.660 0.000 0.000 0.345 83 W C -0.567 176.017 176.519 0.108 0.000 1.125 83 W CA -0.501 56.914 57.345 0.116 0.000 1.167 83 W CB 0.855 30.386 29.460 0.119 0.000 1.431 83 W HN 0.289 nan 8.180 nan 0.000 0.543 84 I N 2.198 122.961 120.570 0.323 0.000 2.377 84 I HA 0.293 4.463 4.170 -0.000 0.000 0.293 84 I C -0.888 175.376 176.117 0.245 0.000 0.987 84 I CA -0.838 60.591 61.300 0.215 0.000 1.185 84 I CB 1.021 39.019 38.000 -0.003 0.000 1.341 84 I HN 0.246 nan 8.210 nan 0.000 0.455 85 F N 7.499 127.503 119.950 0.090 0.000 2.332 85 F HA 0.529 5.055 4.527 -0.000 0.000 0.368 85 F C -0.267 175.569 175.800 0.061 0.000 1.110 85 F CA -0.653 57.367 58.000 0.033 0.000 1.087 85 F CB 0.583 39.582 39.000 -0.002 0.000 1.235 85 F HN 0.271 nan 8.300 nan 0.000 0.470 86 I N 6.146 126.920 120.570 0.339 0.000 2.315 86 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 86 I C -0.107 176.289 176.117 0.465 0.000 1.006 86 I CA -0.549 60.938 61.300 0.312 0.000 1.265 86 I CB 1.451 39.534 38.000 0.138 0.000 1.387 86 I HN 0.618 nan 8.210 nan 0.000 0.475 87 A N 8.162 131.271 122.820 0.483 0.000 2.273 87 A HA 0.265 4.585 4.320 -0.000 0.000 0.320 87 A C -0.895 176.858 177.584 0.281 0.000 1.358 87 A CA -0.494 51.868 52.037 0.542 0.000 0.910 87 A CB 0.367 19.736 19.000 0.614 0.000 1.159 87 A HN 0.879 nan 8.150 nan 0.000 0.526 88 W N 3.328 124.616 121.300 -0.019 0.000 2.335 88 W HA 0.537 5.197 4.660 -0.000 0.000 0.307 88 W C -0.806 175.561 176.519 -0.252 0.000 1.117 88 W CA -0.374 56.859 57.345 -0.186 0.000 1.228 88 W CB 1.503 30.875 29.460 -0.147 0.000 1.240 88 W HN 0.533 nan 8.180 nan 0.000 0.468 89 S N 8.279 123.457 115.700 -0.870 0.000 2.312 89 S HA 0.328 4.798 4.470 -0.000 0.000 0.173 89 S C -2.589 171.479 174.600 -0.885 0.000 1.488 89 S CA -1.170 56.592 58.200 -0.731 0.000 1.239 89 S CB 0.781 63.836 63.200 -0.242 0.000 1.215 89 S HN 0.250 nan 8.310 nan 0.000 0.438 90 P HA 0.160 nan 4.420 nan 0.000 0.268 90 P C 0.318 177.357 177.300 -0.435 0.000 1.205 90 P CA -0.088 62.522 63.100 -0.817 0.000 0.771 90 P CB 0.507 31.845 31.700 -0.602 0.000 0.858 91 D N 0.728 120.898 120.400 -0.384 0.000 2.264 91 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 91 D C 0.984 177.117 176.300 -0.279 0.000 0.966 91 D CA 1.304 55.115 54.000 -0.316 0.000 0.864 91 D CB -0.065 40.530 40.800 -0.341 0.000 0.933 91 D HN 0.550 nan 8.370 nan 0.000 0.499 92 H N 0.319 119.323 119.070 -0.110 0.000 2.553 92 H HA 0.166 4.722 4.556 -0.000 0.000 0.269 92 H C 0.585 175.878 175.328 -0.058 0.000 1.011 92 H CA 0.086 56.096 56.048 -0.063 0.000 1.150 92 H CB 0.108 29.848 29.762 -0.038 0.000 1.339 92 H HN -0.078 nan 8.280 nan 0.000 0.604 93 S N 0.069 115.755 115.700 -0.023 0.000 2.617 93 S HA 0.055 4.524 4.470 -0.000 0.000 0.269 93 S C 0.141 174.752 174.600 0.019 0.000 1.292 93 S CA -0.502 57.683 58.200 -0.024 0.000 1.010 93 S CB 1.225 64.350 63.200 -0.124 0.000 0.944 93 S HN 0.471 nan 8.310 nan 0.000 0.536 94 H N 1.083 120.142 119.070 -0.018 0.000 2.732 94 H HA 0.151 4.707 4.556 -0.000 0.000 0.351 94 H C 1.369 176.698 175.328 0.001 0.000 1.090 94 H CA 0.180 56.229 56.048 0.001 0.000 1.431 94 H CB 0.544 30.313 29.762 0.012 0.000 1.447 94 H HN 0.327 nan 8.280 nan 0.000 0.582 95 V N 3.110 122.730 119.914 -0.490 0.000 2.392 95 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 95 V C 2.416 178.457 176.094 -0.087 0.000 1.059 95 V CA 2.172 64.321 62.300 -0.252 0.000 1.051 95 V CB -0.662 31.003 31.823 -0.264 0.000 0.658 95 V HN 0.710 nan 8.190 nan 0.000 0.455 96 R N 0.121 120.618 120.500 -0.005 0.000 2.081 96 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 96 R C 2.436 178.841 176.300 0.175 0.000 1.131 96 R CA 1.848 58.050 56.100 0.170 0.000 0.960 96 R CB -0.588 29.918 30.300 0.345 0.000 0.856 96 R HN 0.589 nan 8.270 nan 0.000 0.436 97 Q N 0.529 120.458 119.800 0.216 0.000 2.079 97 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 97 Q C 1.924 178.049 176.000 0.208 0.000 0.974 97 Q CA 1.599 57.538 55.803 0.227 0.000 0.840 97 Q CB -0.106 28.734 28.738 0.170 0.000 0.898 97 Q HN 0.418 nan 8.270 nan 0.000 0.430 98 K N 0.076 120.531 120.400 0.091 0.000 2.032 98 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 98 K C 2.249 178.920 176.600 0.119 0.000 1.048 98 K CA 1.421 57.749 56.287 0.067 0.000 0.927 98 K CB -0.155 32.349 32.500 0.007 0.000 0.712 98 K HN 0.181 nan 8.250 nan 0.000 0.441 99 M N 0.360 120.014 119.600 0.091 0.000 2.117 99 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 99 M C 2.289 178.652 176.300 0.106 0.000 1.065 99 M CA 1.168 56.516 55.300 0.080 0.000 1.114 99 M CB -0.358 32.272 32.600 0.051 0.000 1.361 99 M HN 0.110 nan 8.290 nan 0.000 0.408 100 L N -0.328 120.971 121.223 0.127 0.000 1.994 100 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 100 L C 2.174 179.094 176.870 0.083 0.000 1.071 100 L CA 2.056 56.947 54.840 0.086 0.000 0.745 100 L CB -0.891 41.208 42.059 0.067 0.000 0.892 100 L HN 0.171 nan 8.230 nan 0.000 0.431 101 Y N -0.429 119.917 120.300 0.076 0.000 2.242 101 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 101 Y C 2.522 178.565 175.900 0.239 0.000 1.137 101 Y CA 1.449 59.618 58.100 0.115 0.000 1.181 101 Y CB -0.890 37.516 38.460 -0.089 0.000 0.989 101 Y HN 0.312 nan 8.280 nan 0.000 0.527 102 A N -0.187 122.809 122.820 0.294 0.000 1.930 102 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 102 A C 2.380 180.045 177.584 0.134 0.000 1.175 102 A CA 1.665 53.824 52.037 0.203 0.000 0.627 102 A CB -1.118 17.948 19.000 0.110 0.000 0.815 102 A HN 0.378 nan 8.150 nan 0.000 0.443 103 A N -1.326 121.559 122.820 0.109 0.000 2.014 103 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 103 A C 2.026 179.649 177.584 0.066 0.000 1.163 103 A CA 1.896 53.971 52.037 0.064 0.000 0.652 103 A CB -0.657 18.371 19.000 0.046 0.000 0.808 103 A HN 0.391 nan 8.150 nan 0.000 0.449 104 T N -1.335 113.285 114.554 0.109 0.000 3.060 104 T HA 0.084 4.433 4.350 -0.000 0.000 0.249 104 T C 1.770 176.528 174.700 0.097 0.000 1.079 104 T CA 0.212 62.370 62.100 0.098 0.000 1.013 104 T CB -0.004 68.916 68.868 0.086 0.000 0.975 104 T HN 0.487 nan 8.240 nan 0.000 0.518 105 R N 1.588 122.169 120.500 0.134 0.000 2.083 105 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 105 R C 2.512 178.733 176.300 -0.132 0.000 1.137 105 R CA 1.674 57.757 56.100 -0.027 0.000 0.951 105 R CB -0.406 29.909 30.300 0.024 0.000 0.851 105 R HN 0.373 nan 8.270 nan 0.000 0.434 106 A N -0.298 122.470 122.820 -0.086 0.000 2.019 106 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 106 A C 2.069 179.639 177.584 -0.023 0.000 1.164 106 A CA 1.862 53.852 52.037 -0.079 0.000 0.644 106 A CB -0.531 18.437 19.000 -0.054 0.000 0.805 106 A HN 0.441 nan 8.150 nan 0.000 0.449 107 T N 0.049 114.601 114.554 -0.003 0.000 2.777 107 T HA -0.107 4.242 4.350 -0.000 0.000 0.266 107 T C 1.828 176.556 174.700 0.047 0.000 1.040 107 T CA 1.429 63.543 62.100 0.024 0.000 1.141 107 T CB -0.334 68.551 68.868 0.028 0.000 0.868 107 T HN 0.356 nan 8.240 nan 0.000 0.444 108 L N 1.614 122.852 121.223 0.024 0.000 2.083 108 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 108 L C 2.287 179.230 176.870 0.121 0.000 1.083 108 L CA 1.848 56.713 54.840 0.042 0.000 0.752 108 L CB -0.615 41.357 42.059 -0.145 0.000 0.899 108 L HN 0.086 nan 8.230 nan 0.000 0.433 109 K N -0.269 120.240 120.400 0.182 0.000 2.032 109 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 109 K C 2.343 179.027 176.600 0.140 0.000 1.048 109 K CA 1.960 58.380 56.287 0.223 0.000 0.927 109 K CB -0.186 32.352 32.500 0.064 0.000 0.712 109 K HN 0.371 nan 8.250 nan 0.000 0.441 110 K N 0.402 120.853 120.400 0.086 0.000 2.057 110 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 110 K C 1.845 178.501 176.600 0.094 0.000 1.049 110 K CA 1.499 57.827 56.287 0.067 0.000 0.931 110 K CB 0.089 32.615 32.500 0.043 0.000 0.714 110 K HN 0.135 nan 8.250 nan 0.000 0.440 111 E N -0.129 120.151 120.200 0.134 0.000 2.153 111 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 111 E C 1.759 178.509 176.600 0.250 0.000 0.988 111 E CA 0.982 57.504 56.400 0.203 0.000 0.811 111 E CB -0.158 29.709 29.700 0.279 0.000 0.746 111 E HN 0.349 nan 8.360 nan 0.000 0.466 112 F N 0.432 120.344 119.950 -0.062 0.000 2.416 112 F HA 0.204 4.731 4.527 -0.000 0.000 0.296 112 F C 0.748 176.489 175.800 -0.099 0.000 1.099 112 F CA 1.267 59.059 58.000 -0.347 0.000 1.427 112 F CB 0.670 39.256 39.000 -0.689 0.000 1.079 112 F HN 0.034 nan 8.300 nan 0.000 0.536 113 G N -0.031 108.805 108.800 0.060 0.000 3.017 113 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.680 113 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.680 113 G C 0.728 175.654 174.900 0.043 0.000 1.179 113 G CA -0.340 44.767 45.100 0.011 0.000 1.142 113 G HN 0.653 nan 8.290 nan 0.000 0.489 114 G N 0.814 109.625 108.800 0.019 0.000 2.462 114 G HA2 0.153 4.113 3.960 -0.000 0.000 0.220 114 G HA3 0.153 4.113 3.960 -0.000 0.000 0.220 114 G C 1.858 176.760 174.900 0.004 0.000 1.121 114 G CA 1.601 46.727 45.100 0.044 0.000 0.758 114 G HN 1.798 nan 8.290 nan 0.000 0.559 115 G N -0.486 108.232 108.800 -0.137 0.000 2.509 115 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.218 115 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.218 115 G C 1.341 176.173 174.900 -0.113 0.000 1.124 115 G CA 0.782 45.783 45.100 -0.164 0.000 0.776 115 G HN 0.643 nan 8.290 nan 0.000 0.547 116 H N -0.808 118.332 119.070 0.116 0.000 2.551 116 H HA 0.230 4.786 4.556 -0.000 0.000 0.266 116 H C 0.416 175.943 175.328 0.332 0.000 0.964 116 H CA -0.458 55.718 56.048 0.213 0.000 1.180 116 H CB 0.549 30.380 29.762 0.114 0.000 1.408 116 H HN 0.185 nan 8.280 nan 0.000 0.563 117 I N 2.136 122.913 120.570 0.345 0.000 2.337 117 I HA 0.008 4.178 4.170 -0.000 0.000 0.291 117 I C 1.203 177.476 176.117 0.260 0.000 1.046 117 I CA 0.309 61.810 61.300 0.335 0.000 1.324 117 I CB 1.339 39.516 38.000 0.294 0.000 1.409 117 I HN 0.272 nan 8.210 nan 0.000 0.494 118 K N 4.484 125.049 120.400 0.275 0.000 2.141 118 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 118 K C -0.149 176.589 176.600 0.229 0.000 1.045 118 K CA 0.662 57.078 56.287 0.215 0.000 0.971 118 K CB 0.609 33.226 32.500 0.194 0.000 0.795 118 K HN 0.557 nan 8.250 nan 0.000 0.459 119 D N 0.965 121.531 120.400 0.277 0.000 2.619 119 D HA 0.219 4.859 4.640 -0.000 0.000 0.241 119 D C -1.192 175.267 176.300 0.266 0.000 1.087 119 D CA -0.334 53.864 54.000 0.330 0.000 0.851 119 D CB 2.026 43.115 40.800 0.481 0.000 1.474 119 D HN 0.122 nan 8.370 nan 0.000 0.478 120 E N 0.864 121.179 120.200 0.192 0.000 2.182 120 E HA 0.448 4.797 4.350 -0.000 0.000 0.258 120 E C -0.928 175.578 176.600 -0.156 0.000 0.879 120 E CA -0.719 55.725 56.400 0.074 0.000 0.754 120 E CB 2.388 32.098 29.700 0.017 0.000 1.162 120 E HN 0.065 nan 8.360 nan 0.000 0.419 121 V N 3.680 123.537 119.914 -0.094 0.000 2.555 121 V HA 0.481 4.600 4.120 -0.000 0.000 0.302 121 V C -0.762 175.396 176.094 0.107 0.000 1.038 121 V CA -0.892 61.282 62.300 -0.210 0.000 0.887 121 V CB 1.266 33.017 31.823 -0.120 0.000 0.991 121 V HN 0.551 nan 8.190 nan 0.000 0.434 122 F N 2.443 122.372 119.950 -0.034 0.000 2.546 122 F HA 0.919 5.446 4.527 -0.000 0.000 0.320 122 F C 0.239 176.099 175.800 0.099 0.000 1.076 122 F CA -0.304 57.734 58.000 0.063 0.000 0.928 122 F CB 2.149 41.172 39.000 0.038 0.000 1.189 122 F HN 0.655 nan 8.300 nan 0.000 0.465 123 G N 1.326 109.672 108.800 -0.758 0.000 2.742 123 G HA2 0.424 4.383 3.960 -0.000 0.000 0.296 123 G HA3 0.424 4.383 3.960 -0.000 0.000 0.296 123 G C -0.519 173.954 174.900 -0.713 0.000 1.436 123 G CA -0.174 44.662 45.100 -0.441 0.000 0.928 123 G HN 0.894 nan 8.290 nan 0.000 0.520 124 T N -2.417 111.853 114.554 -0.474 0.000 2.975 124 T HA 0.392 4.742 4.350 -0.000 0.000 0.257 124 T C 0.628 175.089 174.700 -0.399 0.000 1.003 124 T CA 0.895 62.650 62.100 -0.575 0.000 0.932 124 T CB -0.035 68.631 68.868 -0.337 0.000 1.087 124 T HN 1.507 nan 8.240 nan 0.000 0.512 125 V N -1.053 118.845 119.914 -0.025 0.000 2.876 125 V HA 0.585 4.705 4.120 -0.000 0.000 0.312 125 V C 0.912 177.267 176.094 0.435 0.000 1.085 125 V CA -1.362 61.060 62.300 0.202 0.000 0.945 125 V CB 2.105 33.989 31.823 0.100 0.000 1.017 125 V HN 0.009 nan 8.190 nan 0.000 0.428 126 K N 0.813 121.460 120.400 0.412 0.000 2.127 126 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 126 K C 1.823 178.492 176.600 0.115 0.000 1.047 126 K CA 2.377 58.748 56.287 0.140 0.000 0.927 126 K CB 0.031 32.539 32.500 0.013 0.000 0.716 126 K HN 0.951 nan 8.250 nan 0.000 0.450 127 E N 1.100 121.376 120.200 0.128 0.000 2.118 127 E HA -0.209 4.140 4.350 -0.000 0.000 0.195 127 E C 1.312 178.008 176.600 0.160 0.000 0.992 127 E CA 1.483 57.955 56.400 0.119 0.000 0.804 127 E CB 0.126 29.883 29.700 0.095 0.000 0.741 127 E HN 0.217 nan 8.360 nan 0.000 0.458 128 D N -0.191 120.311 120.400 0.169 0.000 2.182 128 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 128 D C 1.666 178.073 176.300 0.179 0.000 0.986 128 D CA 1.624 55.725 54.000 0.169 0.000 0.847 128 D CB 0.147 41.029 40.800 0.137 0.000 0.942 128 D HN 0.321 nan 8.370 nan 0.000 0.467 129 V N -1.593 118.428 119.914 0.178 0.000 3.319 129 V HA 0.219 4.339 4.120 -0.000 0.000 0.317 129 V C 0.753 176.975 176.094 0.215 0.000 1.411 129 V CA -0.303 62.105 62.300 0.179 0.000 1.112 129 V CB -0.167 31.735 31.823 0.133 0.000 1.031 129 V HN -0.022 nan 8.190 nan 0.000 0.448 130 S N 0.393 116.199 115.700 0.178 0.000 2.634 130 S HA 0.358 4.828 4.470 -0.000 0.000 0.261 130 S C 1.019 175.681 174.600 0.103 0.000 1.271 130 S CA 0.120 58.429 58.200 0.182 0.000 0.985 130 S CB 1.432 64.704 63.200 0.119 0.000 0.968 130 S HN 0.337 nan 8.310 nan 0.000 0.568 131 L N 0.745 121.928 121.223 -0.067 0.000 2.042 131 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 131 L C 2.519 179.313 176.870 -0.127 0.000 1.076 131 L CA 2.228 56.798 54.840 -0.450 0.000 0.749 131 L CB -1.381 40.482 42.059 -0.327 0.000 0.893 131 L HN 1.001 nan 8.230 nan 0.000 0.432 132 H N -0.760 118.266 119.070 -0.074 0.000 2.353 132 H HA -0.099 4.457 4.556 -0.001 0.000 0.300 132 H C 1.915 177.254 175.328 0.018 0.000 1.090 132 H CA 1.594 57.626 56.048 -0.027 0.000 1.327 132 H CB -0.137 29.618 29.762 -0.012 0.000 1.383 132 H HN 0.460 nan 8.280 nan 0.000 0.508 133 G N -0.261 108.618 108.800 0.131 0.000 2.422 133 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.218 133 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.218 133 G C 1.679 176.658 174.900 0.132 0.000 1.146 133 G CA 0.814 45.996 45.100 0.138 0.000 0.769 133 G HN 0.524 nan 8.290 nan 0.000 0.547 134 Y N 1.729 122.016 120.300 -0.020 0.000 2.163 134 Y HA -0.015 4.535 4.550 -0.000 0.000 0.288 134 Y C 2.651 178.581 175.900 0.049 0.000 1.136 134 Y CA 1.605 59.719 58.100 0.024 0.000 1.147 134 Y CB -0.091 38.297 38.460 -0.120 0.000 0.987 134 Y HN -0.015 nan 8.280 nan 0.000 0.509 135 K N 0.726 121.005 120.400 -0.202 0.000 2.063 135 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 135 K C 2.157 178.609 176.600 -0.247 0.000 1.048 135 K CA 1.682 57.800 56.287 -0.281 0.000 0.928 135 K CB -0.440 31.937 32.500 -0.206 0.000 0.713 135 K HN 0.356 nan 8.250 nan 0.000 0.442 136 K N -0.004 120.253 120.400 -0.238 0.000 2.097 136 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 136 K C 2.212 178.769 176.600 -0.071 0.000 1.050 136 K CA 0.978 57.163 56.287 -0.170 0.000 0.938 136 K CB -0.186 32.217 32.500 -0.161 0.000 0.718 136 K HN 0.053 nan 8.250 nan 0.000 0.442 137 Y N 1.499 121.732 120.300 -0.112 0.000 2.145 137 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 137 Y C 1.652 177.491 175.900 -0.101 0.000 1.145 137 Y CA 1.518 59.587 58.100 -0.051 0.000 1.148 137 Y CB -0.282 38.199 38.460 0.035 0.000 0.981 137 Y HN -0.011 nan 8.280 nan 0.000 0.507 138 L N -0.058 121.007 121.223 -0.262 0.000 2.127 138 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 138 L C 1.358 178.065 176.870 -0.272 0.000 1.089 138 L CA 0.458 55.107 54.840 -0.318 0.000 0.757 138 L CB -0.730 41.130 42.059 -0.332 0.000 0.899 138 L HN 0.176 nan 8.230 nan 0.000 0.434 139 L N 0.000 121.089 121.223 -0.223 0.000 2.949 139 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 139 L CA 0.000 54.743 54.840 -0.162 0.000 0.813 139 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502