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 2g9n_1_B DATA FIRST_RESID 23 DATA SEQUENCE IESNWNEIVD SFDDMNLSES LLRGIYAYGF EXPSAIQQRA ILPCIXGYDV DATA SEQUENCE IAQAQSGTGX TATFAISILQ QIELDLXATQ ALVLAPTREL AQQIQXVVMA DATA SEQUENCE LGDYMGASCH ACIGGTNVRA EVQXLQMEAP HIIVGTPGRV FDMLNRRYLS DATA SEQUENCE PXYIXMFVLD EADEMLSRGF XDQIYDIFQX LNSNTQVVLL SATMPSDVLE DATA SEQUENCE VTXXFMRDPI RILV 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.135 176.117 0.031 0.000 1.063 23 I CA 0.000 61.315 61.300 0.025 0.000 1.566 23 I CB 0.000 38.019 38.000 0.032 0.000 1.214 24 E N 2.864 123.084 120.200 0.033 0.000 2.250 24 E HA 0.160 4.510 4.350 -0.001 0.000 0.192 24 E C 0.138 176.772 176.600 0.056 0.000 0.986 24 E CA 0.782 57.203 56.400 0.035 0.000 0.849 24 E CB 0.559 30.275 29.700 0.027 0.000 0.797 24 E HN 0.730 nan 8.360 nan 0.000 0.482 25 S N -0.440 115.302 115.700 0.070 0.000 2.705 25 S HA 0.199 4.668 4.470 -0.001 0.000 0.280 25 S C -0.661 174.004 174.600 0.108 0.000 1.174 25 S CA -0.644 57.625 58.200 0.115 0.000 0.823 25 S CB 1.259 64.567 63.200 0.181 0.000 1.162 25 S HN 0.309 nan 8.310 nan 0.000 0.487 26 N N -0.256 118.536 118.700 0.154 0.000 2.282 26 N HA 0.172 4.912 4.740 -0.001 0.000 0.240 26 N C 0.188 175.851 175.510 0.255 0.000 1.182 26 N CA -0.400 52.736 53.050 0.144 0.000 0.874 26 N CB 0.267 38.821 38.487 0.111 0.000 1.126 26 N HN 0.693 nan 8.380 nan 0.000 0.516 27 W N 1.752 123.055 121.300 0.006 0.000 4.019 27 W HA 0.136 4.795 4.660 -0.001 0.000 0.212 27 W C -0.735 175.795 176.519 0.019 0.000 0.900 27 W CA -0.215 57.141 57.345 0.018 0.000 2.352 27 W CB -0.068 29.414 29.460 0.038 0.000 1.066 27 W HN 0.027 nan 8.180 nan 0.000 0.765 28 N N 3.069 121.829 118.700 0.099 0.000 2.106 28 N HA -0.223 4.517 4.740 -0.001 0.000 0.284 28 N C -0.469 174.910 175.510 -0.218 0.000 1.388 28 N CA 0.855 53.902 53.050 -0.006 0.000 0.944 28 N CB -0.588 37.954 38.487 0.091 0.000 1.333 28 N HN 0.305 nan 8.380 nan 0.000 0.489 29 E N 2.349 122.302 120.200 -0.413 0.000 2.360 29 E HA 0.213 4.563 4.350 -0.001 0.000 0.269 29 E C -0.591 176.011 176.600 0.003 0.000 1.022 29 E CA -0.438 55.845 56.400 -0.196 0.000 0.887 29 E CB 0.555 30.135 29.700 -0.201 0.000 0.990 29 E HN 0.632 nan 8.360 nan 0.000 0.426 30 I N 4.201 124.770 120.570 -0.001 0.000 2.603 30 I HA 0.321 4.490 4.170 -0.001 0.000 0.300 30 I C -0.891 175.233 176.117 0.013 0.000 1.017 30 I CA -0.955 60.358 61.300 0.022 0.000 1.098 30 I CB 2.094 40.094 38.000 -0.000 0.000 1.279 30 I HN 0.350 nan 8.210 nan 0.000 0.437 31 V N 6.028 125.947 119.914 0.007 0.000 2.525 31 V HA 0.320 4.439 4.120 -0.001 0.000 0.299 31 V C 0.024 176.076 176.094 -0.069 0.000 1.034 31 V CA -0.392 61.899 62.300 -0.016 0.000 0.863 31 V CB 1.715 33.543 31.823 0.007 0.000 0.999 31 V HN 0.885 nan 8.190 nan 0.000 0.423 32 D N 3.689 124.045 120.400 -0.073 0.000 2.349 32 D HA 0.098 4.738 4.640 -0.001 0.000 0.214 32 D C 0.485 176.699 176.300 -0.143 0.000 1.063 32 D CA 0.133 54.069 54.000 -0.106 0.000 0.847 32 D CB 1.149 41.911 40.800 -0.064 0.000 0.933 32 D HN 0.399 nan 8.370 nan 0.000 0.513 33 S N -0.672 114.956 115.700 -0.120 0.000 2.557 33 S HA 0.333 4.803 4.470 -0.001 0.000 0.291 33 S C 0.134 174.700 174.600 -0.057 0.000 1.116 33 S CA -0.662 57.487 58.200 -0.085 0.000 0.992 33 S CB 0.689 63.897 63.200 0.012 0.000 1.028 33 S HN -0.087 nan 8.310 nan 0.000 0.484 34 F N 2.201 122.204 119.950 0.089 0.000 2.250 34 F HA -0.053 4.474 4.527 -0.001 0.000 0.301 34 F C 2.063 177.895 175.800 0.053 0.000 1.077 34 F CA 0.999 59.028 58.000 0.048 0.000 1.348 34 F CB -0.268 38.735 39.000 0.005 0.000 1.040 34 F HN 0.546 nan 8.300 nan 0.000 0.509 35 D N -0.229 120.339 120.400 0.280 0.000 2.218 35 D HA -0.122 4.518 4.640 -0.001 0.000 0.204 35 D C 1.032 177.402 176.300 0.117 0.000 0.976 35 D CA 1.122 55.239 54.000 0.196 0.000 0.853 35 D CB -0.274 40.633 40.800 0.179 0.000 0.939 35 D HN 0.278 nan 8.370 nan 0.000 0.481 36 D N -0.657 119.800 120.400 0.094 0.000 2.427 36 D HA 0.146 4.785 4.640 -0.001 0.000 0.224 36 D C 1.024 177.361 176.300 0.061 0.000 1.157 36 D CA 0.010 54.047 54.000 0.061 0.000 0.828 36 D CB 0.296 41.119 40.800 0.039 0.000 0.974 36 D HN 0.260 nan 8.370 nan 0.000 0.498 37 M N -0.227 119.421 119.600 0.079 0.000 2.347 37 M HA 0.067 4.547 4.480 -0.001 0.000 0.302 37 M C -0.384 175.950 176.300 0.056 0.000 1.051 37 M CA -0.220 55.126 55.300 0.076 0.000 0.988 37 M CB 0.370 33.038 32.600 0.113 0.000 1.475 37 M HN -0.230 nan 8.290 nan 0.000 0.530 38 N N 1.979 120.709 118.700 0.050 0.000 2.714 38 N HA -0.138 4.601 4.740 -0.001 0.000 0.253 38 N C -1.208 174.316 175.510 0.023 0.000 1.024 38 N CA 0.784 53.854 53.050 0.033 0.000 0.726 38 N CB -1.706 36.797 38.487 0.026 0.000 0.908 38 N HN 0.410 nan 8.380 nan 0.000 0.542 39 L N -0.330 120.907 121.223 0.024 0.000 2.360 39 L HA 0.430 4.769 4.340 -0.001 0.000 0.271 39 L C 1.266 178.131 176.870 -0.009 0.000 1.057 39 L CA -0.913 53.927 54.840 -0.000 0.000 0.803 39 L CB 1.235 43.285 42.059 -0.016 0.000 1.207 39 L HN 0.311 nan 8.230 nan 0.000 0.445 40 S N -0.036 115.653 115.700 -0.019 0.000 2.576 40 S HA -0.013 4.456 4.470 -0.001 0.000 0.272 40 S C 0.861 175.447 174.600 -0.023 0.000 1.352 40 S CA -0.248 57.942 58.200 -0.016 0.000 1.021 40 S CB 1.061 64.251 63.200 -0.018 0.000 0.887 40 S HN 0.784 nan 8.310 nan 0.000 0.542 41 E N 1.620 121.811 120.200 -0.015 0.000 2.058 41 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 41 E C 2.113 178.689 176.600 -0.040 0.000 0.997 41 E CA 1.505 57.894 56.400 -0.020 0.000 0.801 41 E CB -0.361 29.332 29.700 -0.013 0.000 0.746 41 E HN 0.796 nan 8.360 nan 0.000 0.450 42 S N 0.792 116.479 115.700 -0.022 0.000 2.378 42 S HA -0.238 4.231 4.470 -0.001 0.000 0.229 42 S C 1.810 176.424 174.600 0.024 0.000 1.052 42 S CA 1.371 59.578 58.200 0.012 0.000 1.084 42 S CB -0.468 62.759 63.200 0.045 0.000 0.950 42 S HN 0.239 nan 8.310 nan 0.000 0.440 43 L N 1.707 122.919 121.223 -0.019 0.000 2.012 43 L HA -0.021 4.319 4.340 -0.001 0.000 0.210 43 L C 2.062 178.845 176.870 -0.145 0.000 1.073 43 L CA 1.605 56.409 54.840 -0.059 0.000 0.748 43 L CB -0.986 41.028 42.059 -0.075 0.000 0.891 43 L HN 0.322 nan 8.230 nan 0.000 0.431 44 L N -0.908 120.202 121.223 -0.188 0.000 2.042 44 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 44 L C 2.797 179.444 176.870 -0.372 0.000 1.076 44 L CA 1.557 56.173 54.840 -0.374 0.000 0.749 44 L CB -0.504 41.424 42.059 -0.219 0.000 0.893 44 L HN 0.318 nan 8.230 nan 0.000 0.432 45 R N -0.074 120.335 120.500 -0.151 0.000 2.096 45 R HA -0.187 4.153 4.340 -0.001 0.000 0.240 45 R C 2.230 178.543 176.300 0.023 0.000 1.139 45 R CA 1.708 57.719 56.100 -0.148 0.000 0.952 45 R CB -0.543 29.512 30.300 -0.409 0.000 0.854 45 R HN 0.453 nan 8.270 nan 0.000 0.436 46 G N 0.601 109.509 108.800 0.179 0.000 2.418 46 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 46 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 46 G C 1.459 176.383 174.900 0.040 0.000 1.158 46 G CA 0.791 46.042 45.100 0.252 0.000 0.771 46 G HN 0.263 nan 8.290 nan 0.000 0.545 47 I N -0.471 119.995 120.570 -0.173 0.000 2.179 47 I HA -0.161 4.009 4.170 -0.001 0.000 0.242 47 I C 2.459 178.489 176.117 -0.146 0.000 1.088 47 I CA 0.947 62.053 61.300 -0.323 0.000 1.357 47 I CB -0.277 37.276 38.000 -0.745 0.000 1.051 47 I HN 0.095 nan 8.210 nan 0.000 0.409 48 Y N 0.808 121.095 120.300 -0.021 0.000 2.242 48 Y HA -0.127 4.424 4.550 0.000 0.000 0.291 48 Y C 2.643 178.564 175.900 0.036 0.000 1.137 48 Y CA 0.691 58.811 58.100 0.033 0.000 1.181 48 Y CB -1.250 37.227 38.460 0.029 0.000 0.989 48 Y HN 0.110 nan 8.280 nan 0.000 0.527 49 A N -1.056 121.884 122.820 0.200 0.000 1.969 49 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 49 A C 2.076 179.690 177.584 0.049 0.000 1.169 49 A CA 1.168 53.294 52.037 0.149 0.000 0.635 49 A CB -1.323 17.833 19.000 0.260 0.000 0.810 49 A HN 0.560 nan 8.150 nan 0.000 0.445 50 Y N -0.085 120.133 120.300 -0.137 0.000 2.333 50 Y HA 0.055 4.604 4.550 -0.001 0.000 0.290 50 Y C 1.725 177.395 175.900 -0.383 0.000 1.144 50 Y CA 1.639 59.539 58.100 -0.333 0.000 1.228 50 Y CB 0.043 38.147 38.460 -0.594 0.000 0.985 50 Y HN 0.478 nan 8.280 nan 0.000 0.542 51 G N -2.015 106.760 108.800 -0.042 0.000 2.192 51 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.193 51 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.193 51 G C -0.308 174.734 174.900 0.236 0.000 0.999 51 G CA -0.257 44.865 45.100 0.036 0.000 0.659 51 G HN 0.096 nan 8.290 nan 0.000 0.503 52 F N 2.620 122.738 119.950 0.280 0.000 2.421 52 F HA 0.594 5.120 4.527 -0.001 0.000 0.358 52 F C 0.920 176.978 175.800 0.430 0.000 1.115 52 F CA -1.233 56.941 58.000 0.290 0.000 1.160 52 F CB 0.693 39.786 39.000 0.154 0.000 1.123 52 F HN 0.148 nan 8.300 nan 0.000 0.508 56 S N 0.207 115.795 115.700 -0.187 0.000 2.626 56 S HA 0.559 5.029 4.470 -0.001 0.000 0.257 56 S C 1.423 175.964 174.600 -0.099 0.000 1.288 56 S CA 0.063 58.190 58.200 -0.121 0.000 0.980 56 S CB 0.687 63.821 63.200 -0.109 0.000 0.975 56 S HN 0.717 nan 8.310 nan 0.000 0.577 57 A N 0.782 123.564 122.820 -0.062 0.000 1.865 57 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 57 A C 2.119 179.685 177.584 -0.029 0.000 1.191 57 A CA 1.718 53.731 52.037 -0.041 0.000 0.623 57 A CB -1.195 17.792 19.000 -0.022 0.000 0.826 57 A HN 0.916 nan 8.150 nan 0.000 0.444 58 I N -0.675 119.880 120.570 -0.026 0.000 2.286 58 I HA -0.315 3.854 4.170 -0.001 0.000 0.248 58 I C 2.509 178.621 176.117 -0.008 0.000 1.115 58 I CA 1.751 63.047 61.300 -0.007 0.000 1.392 58 I CB -0.216 37.783 38.000 -0.002 0.000 1.065 58 I HN 0.471 nan 8.210 nan 0.000 0.418 59 Q N -0.020 119.757 119.800 -0.037 0.000 2.119 59 Q HA -0.239 4.100 4.340 -0.001 0.000 0.201 59 Q C 2.154 178.133 176.000 -0.035 0.000 0.972 59 Q CA 1.400 57.186 55.803 -0.029 0.000 0.847 59 Q CB -0.082 28.630 28.738 -0.043 0.000 0.903 59 Q HN 0.614 nan 8.270 nan 0.000 0.433 60 Q N 0.157 119.917 119.800 -0.066 0.000 2.124 60 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 60 Q C 1.937 177.952 176.000 0.025 0.000 0.977 60 Q CA 1.216 56.989 55.803 -0.051 0.000 0.850 60 Q CB 0.070 28.769 28.738 -0.066 0.000 0.901 60 Q HN 0.250 nan 8.270 nan 0.000 0.429 61 R N -0.200 120.328 120.500 0.047 0.000 2.066 61 R HA 0.072 4.412 4.340 -0.001 0.000 0.224 61 R C 2.015 178.387 176.300 0.121 0.000 1.122 61 R CA 1.222 57.390 56.100 0.113 0.000 0.974 61 R CB -0.135 30.225 30.300 0.101 0.000 0.871 61 R HN 0.127 nan 8.270 nan 0.000 0.435 62 A N 0.414 123.273 122.820 0.065 0.000 2.044 62 A HA 0.135 4.455 4.320 -0.001 0.000 0.213 62 A C 2.029 179.632 177.584 0.031 0.000 1.169 62 A CA 0.328 52.389 52.037 0.040 0.000 0.724 62 A CB -0.196 18.826 19.000 0.037 0.000 0.840 62 A HN 0.113 nan 8.150 nan 0.000 0.463 63 I N -0.114 120.483 120.570 0.044 0.000 2.142 63 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 63 I C 2.370 178.505 176.117 0.029 0.000 1.078 63 I CA 1.210 62.537 61.300 0.044 0.000 1.343 63 I CB -0.422 37.621 38.000 0.072 0.000 1.046 63 I HN 0.286 nan 8.210 nan 0.000 0.405 64 L N 0.816 122.069 121.223 0.050 0.000 1.971 64 L HA -0.182 4.158 4.340 -0.001 0.000 0.215 64 L C -0.105 176.745 176.870 -0.033 0.000 1.072 64 L CA 1.816 56.684 54.840 0.047 0.000 0.758 64 L CB -2.228 39.907 42.059 0.127 0.000 0.889 64 L HN 0.208 nan 8.230 nan 0.000 0.433 65 P HA -0.179 nan 4.420 nan 0.000 0.216 65 P C 1.765 178.935 177.300 -0.217 0.000 1.150 65 P CA 1.616 64.564 63.100 -0.253 0.000 0.843 65 P CB -0.250 31.223 31.700 -0.379 0.000 0.787 66 C N -0.489 118.750 119.300 -0.102 0.000 2.436 66 C HA -0.059 4.400 4.460 -0.001 0.000 0.277 66 C C 2.195 177.138 174.990 -0.078 0.000 1.241 66 C CA 0.022 59.006 59.018 -0.056 0.000 1.721 66 C CB -1.338 26.407 27.740 0.008 0.000 2.043 66 C HN 0.140 nan 8.230 nan 0.000 0.472 70 Y N 2.008 122.253 120.300 -0.091 0.000 2.336 70 Y HA 0.382 4.932 4.550 -0.000 0.000 0.331 70 Y C 0.553 176.402 175.900 -0.085 0.000 1.211 70 Y CA -1.519 56.508 58.100 -0.121 0.000 1.346 70 Y CB 0.397 38.704 38.460 -0.255 0.000 1.271 70 Y HN 0.006 nan 8.280 nan 0.000 0.538 71 D N 1.538 122.007 120.400 0.115 0.000 2.458 71 D HA 0.231 4.871 4.640 -0.001 0.000 0.243 71 D C -0.690 175.618 176.300 0.013 0.000 1.146 71 D CA 0.324 54.358 54.000 0.057 0.000 0.877 71 D CB 0.915 41.747 40.800 0.054 0.000 1.176 71 D HN 0.140 nan 8.370 nan 0.000 0.461 72 V N 3.894 123.810 119.914 0.004 0.000 2.531 72 V HA 0.346 4.466 4.120 -0.001 0.000 0.301 72 V C 0.225 176.309 176.094 -0.018 0.000 1.034 72 V CA -0.757 61.532 62.300 -0.018 0.000 0.865 72 V CB 1.754 33.566 31.823 -0.017 0.000 0.995 72 V HN 0.349 nan 8.190 nan 0.000 0.424 73 I N 4.307 124.865 120.570 -0.021 0.000 2.312 73 I HA 0.705 4.875 4.170 -0.001 0.000 0.290 73 I C 0.356 176.467 176.117 -0.010 0.000 1.008 73 I CA -0.286 61.000 61.300 -0.023 0.000 1.226 73 I CB 1.551 39.535 38.000 -0.027 0.000 1.371 73 I HN 0.691 nan 8.210 nan 0.000 0.468 74 A N 6.346 129.162 122.820 -0.006 0.000 2.318 74 A HA 0.524 4.844 4.320 -0.001 0.000 0.317 74 A C -0.620 176.968 177.584 0.007 0.000 1.159 74 A CA -0.531 51.512 52.037 0.009 0.000 0.799 74 A CB 1.268 20.284 19.000 0.027 0.000 1.194 74 A HN 0.716 nan 8.150 nan 0.000 0.479 75 Q N 1.685 121.490 119.800 0.009 0.000 2.340 75 Q HA 0.644 4.983 4.340 -0.001 0.000 0.259 75 Q C -0.740 175.268 176.000 0.014 0.000 0.964 75 Q CA -0.321 55.486 55.803 0.008 0.000 0.900 75 Q CB 1.109 29.849 28.738 0.003 0.000 1.228 75 Q HN 1.096 nan 8.270 nan 0.000 0.449 76 A N 3.597 126.427 122.820 0.017 0.000 2.589 76 A HA 0.462 4.782 4.320 -0.001 0.000 0.296 76 A C -1.301 176.296 177.584 0.021 0.000 1.062 76 A CA -0.874 51.174 52.037 0.019 0.000 0.686 76 A CB 1.738 20.751 19.000 0.022 0.000 1.282 76 A HN 0.647 nan 8.150 nan 0.000 0.404 77 Q N 0.523 120.334 119.800 0.018 0.000 2.396 77 Q HA 0.400 4.740 4.340 -0.001 0.000 0.221 77 Q C 0.399 176.415 176.000 0.026 0.000 1.025 77 Q CA -0.158 55.658 55.803 0.021 0.000 0.946 77 Q CB 0.504 29.252 28.738 0.017 0.000 1.224 77 Q HN 0.714 nan 8.270 nan 0.000 0.539 78 S N -0.066 115.652 115.700 0.029 0.000 2.552 78 S HA 0.293 4.763 4.470 -0.001 0.000 0.289 78 S C 0.964 175.583 174.600 0.031 0.000 1.304 78 S CA 0.870 59.091 58.200 0.035 0.000 1.063 78 S CB -0.031 63.191 63.200 0.036 0.000 0.848 78 S HN 0.793 nan 8.310 nan 0.000 0.499 79 G N 2.175 110.996 108.800 0.034 0.000 2.157 79 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.248 79 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.248 79 G C 0.695 175.604 174.900 0.014 0.000 0.979 79 G CA 0.576 45.694 45.100 0.031 0.000 0.650 79 G HN 0.857 nan 8.290 nan 0.000 0.529 80 T N -1.636 112.921 114.554 0.005 0.000 3.054 80 T HA 0.501 4.850 4.350 -0.001 0.000 0.259 80 T C 1.844 176.516 174.700 -0.046 0.000 1.092 80 T CA 1.422 63.515 62.100 -0.012 0.000 1.121 80 T CB 0.704 69.570 68.868 -0.003 0.000 0.912 80 T HN 2.344 nan 8.240 nan 0.000 0.489 84 A N 1.468 124.044 122.820 -0.406 0.000 1.969 84 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 84 A C 2.221 179.631 177.584 -0.288 0.000 1.169 84 A CA 2.456 54.301 52.037 -0.320 0.000 0.635 84 A CB -1.257 17.576 19.000 -0.278 0.000 0.810 84 A HN 0.509 nan 8.150 nan 0.000 0.445 85 T N 0.511 114.913 114.554 -0.253 0.000 2.607 85 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 85 T C 1.551 176.218 174.700 -0.055 0.000 1.049 85 T CA 2.088 64.126 62.100 -0.103 0.000 1.162 85 T CB -0.564 68.294 68.868 -0.017 0.000 0.863 85 T HN 0.792 nan 8.240 nan 0.000 0.424 86 F N 1.266 121.208 119.950 -0.014 0.000 2.512 86 F HA 0.544 5.071 4.527 -0.000 0.000 0.296 86 F C 2.370 178.164 175.800 -0.009 0.000 1.110 86 F CA -0.012 57.982 58.000 -0.011 0.000 1.446 86 F CB -0.997 37.995 39.000 -0.012 0.000 1.092 86 F HN 0.112 nan 8.300 nan 0.000 0.554 87 A N 1.719 124.327 122.820 -0.353 0.000 1.898 87 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 87 A C 2.282 179.820 177.584 -0.077 0.000 1.181 87 A CA 1.810 53.750 52.037 -0.162 0.000 0.620 87 A CB -1.188 17.655 19.000 -0.262 0.000 0.819 87 A HN 0.485 nan 8.150 nan 0.000 0.442 88 I N -0.169 120.337 120.570 -0.108 0.000 2.226 88 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 88 I C 2.674 178.775 176.117 -0.026 0.000 1.100 88 I CA 1.386 62.638 61.300 -0.079 0.000 1.374 88 I CB -0.242 37.703 38.000 -0.092 0.000 1.057 88 I HN 0.228 nan 8.210 nan 0.000 0.413 89 S N 0.910 116.614 115.700 0.006 0.000 2.348 89 S HA -0.120 4.349 4.470 -0.001 0.000 0.221 89 S C 2.024 176.643 174.600 0.032 0.000 1.033 89 S CA 1.270 59.486 58.200 0.026 0.000 1.010 89 S CB -0.337 62.896 63.200 0.055 0.000 0.891 89 S HN 0.298 nan 8.310 nan 0.000 0.442 90 I N 1.526 122.135 120.570 0.065 0.000 2.127 90 I HA -0.236 3.933 4.170 -0.001 0.000 0.241 90 I C 2.178 178.309 176.117 0.023 0.000 1.075 90 I CA 1.266 62.605 61.300 0.065 0.000 1.334 90 I CB -0.463 37.606 38.000 0.116 0.000 1.040 90 I HN 0.221 nan 8.210 nan 0.000 0.405 91 L N -0.061 121.166 121.223 0.007 0.000 2.042 91 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 91 L C 2.671 179.520 176.870 -0.035 0.000 1.076 91 L CA 1.398 56.225 54.840 -0.020 0.000 0.749 91 L CB -0.569 41.472 42.059 -0.031 0.000 0.893 91 L HN 0.298 nan 8.230 nan 0.000 0.432 92 Q N 0.462 120.245 119.800 -0.028 0.000 2.170 92 Q HA -0.241 4.098 4.340 -0.001 0.000 0.203 92 Q C 2.099 178.082 176.000 -0.029 0.000 0.976 92 Q CA 1.849 57.634 55.803 -0.029 0.000 0.858 92 Q CB -0.105 28.620 28.738 -0.021 0.000 0.907 92 Q HN 0.673 nan 8.270 nan 0.000 0.433 93 Q N 0.145 119.932 119.800 -0.022 0.000 2.424 93 Q HA 0.070 4.410 4.340 -0.001 0.000 0.204 93 Q C 0.630 176.611 176.000 -0.031 0.000 0.933 93 Q CA 0.158 55.949 55.803 -0.021 0.000 0.929 93 Q CB -0.436 28.295 28.738 -0.011 0.000 1.037 93 Q HN 0.561 nan 8.270 nan 0.000 0.511 94 I N 0.137 120.676 120.570 -0.052 0.000 2.696 94 I HA 0.194 4.364 4.170 -0.001 0.000 0.284 94 I C -0.781 175.257 176.117 -0.132 0.000 1.129 94 I CA -0.617 60.626 61.300 -0.094 0.000 1.410 94 I CB 0.820 38.729 38.000 -0.151 0.000 1.399 94 I HN 0.009 nan 8.210 nan 0.000 0.579 95 E N 5.755 125.875 120.200 -0.133 0.000 2.046 95 E HA 0.260 4.610 4.350 -0.001 0.000 0.279 95 E C 0.511 176.982 176.600 -0.215 0.000 0.989 95 E CA -0.442 55.884 56.400 -0.124 0.000 0.798 95 E CB 1.718 31.381 29.700 -0.061 0.000 1.086 95 E HN 0.644 nan 8.360 nan 0.000 0.399 96 L N 1.932 123.004 121.223 -0.252 0.000 2.013 96 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 96 L C 1.307 178.197 176.870 0.034 0.000 1.073 96 L CA 1.336 56.013 54.840 -0.272 0.000 0.753 96 L CB -0.168 41.816 42.059 -0.125 0.000 0.890 96 L HN 0.475 nan 8.230 nan 0.000 0.432 97 D N -0.587 119.819 120.400 0.009 0.000 2.371 97 D HA 0.024 4.663 4.640 -0.001 0.000 0.221 97 D C 0.616 176.927 176.300 0.019 0.000 0.986 97 D CA 0.355 54.373 54.000 0.030 0.000 0.899 97 D CB 0.094 40.896 40.800 0.003 0.000 0.902 97 D HN 0.007 nan 8.370 nan 0.000 0.530 101 T N 2.249 116.827 114.554 0.040 0.000 2.799 101 T HA 0.335 4.685 4.350 -0.001 0.000 0.296 101 T C 0.909 175.681 174.700 0.119 0.000 0.947 101 T CA 0.561 62.706 62.100 0.076 0.000 1.141 101 T CB 0.602 69.500 68.868 0.050 0.000 0.891 101 T HN 0.597 nan 8.240 nan 0.000 0.533 102 Q N 1.061 120.934 119.800 0.122 0.000 2.214 102 Q HA 0.463 4.802 4.340 -0.001 0.000 0.229 102 Q C 0.293 176.352 176.000 0.097 0.000 0.835 102 Q CA -0.243 55.630 55.803 0.116 0.000 0.953 102 Q CB 1.029 29.825 28.738 0.097 0.000 1.131 102 Q HN 0.735 nan 8.270 nan 0.000 0.501 103 A N 1.065 123.948 122.820 0.104 0.000 2.547 103 A HA 0.687 5.007 4.320 -0.001 0.000 0.297 103 A C -2.090 175.567 177.584 0.122 0.000 1.056 103 A CA -0.575 51.528 52.037 0.110 0.000 0.688 103 A CB 1.508 20.573 19.000 0.109 0.000 1.282 103 A HN 0.120 nan 8.150 nan 0.000 0.400 104 L N 2.139 123.455 121.223 0.155 0.000 2.409 104 L HA 0.796 5.136 4.340 -0.001 0.000 0.272 104 L C -1.520 175.455 176.870 0.175 0.000 0.980 104 L CA -0.359 54.590 54.840 0.183 0.000 0.826 104 L CB 2.130 44.316 42.059 0.212 0.000 1.268 104 L HN 0.510 nan 8.230 nan 0.000 0.407 105 V N 6.009 125.972 119.914 0.080 0.000 2.448 105 V HA 0.505 4.625 4.120 -0.001 0.000 0.295 105 V C -0.100 175.964 176.094 -0.051 0.000 1.025 105 V CA -0.560 61.700 62.300 -0.067 0.000 0.859 105 V CB 1.557 33.344 31.823 -0.060 0.000 0.988 105 V HN 0.643 nan 8.190 nan 0.000 0.431 106 L N 4.057 125.189 121.223 -0.151 0.000 2.322 106 L HA 0.929 5.268 4.340 -0.001 0.000 0.279 106 L C 0.244 177.036 176.870 -0.130 0.000 1.036 106 L CA -0.354 54.420 54.840 -0.109 0.000 0.807 106 L CB 1.742 43.740 42.059 -0.101 0.000 1.226 106 L HN 0.781 nan 8.230 nan 0.000 0.433 107 A N 3.539 126.308 122.820 -0.085 0.000 2.469 107 A HA 0.770 5.089 4.320 -0.001 0.000 0.299 107 A C -2.316 175.243 177.584 -0.043 0.000 1.098 107 A CA -1.227 50.784 52.037 -0.043 0.000 0.737 107 A CB 1.642 20.649 19.000 0.011 0.000 1.312 107 A HN 0.523 nan 8.150 nan 0.000 0.414 108 P HA 0.046 nan 4.420 nan 0.000 0.231 108 P C 0.460 177.869 177.300 0.182 0.000 1.168 108 P CA 1.316 64.501 63.100 0.142 0.000 0.779 108 P CB 0.106 31.911 31.700 0.175 0.000 0.844 109 T N -3.870 110.747 114.554 0.105 0.000 2.896 109 T HA 0.389 4.739 4.350 -0.001 0.000 0.297 109 T C 1.289 176.032 174.700 0.073 0.000 1.108 109 T CA -0.993 61.171 62.100 0.107 0.000 1.004 109 T CB 2.210 71.133 68.868 0.092 0.000 1.159 109 T HN -0.046 nan 8.240 nan 0.000 0.499 110 R N 1.231 121.774 120.500 0.072 0.000 2.091 110 R HA -0.157 4.183 4.340 -0.001 0.000 0.238 110 R C 1.140 177.470 176.300 0.050 0.000 1.136 110 R CA 1.855 57.988 56.100 0.055 0.000 0.959 110 R CB -0.851 29.480 30.300 0.052 0.000 0.856 110 R HN 0.710 nan 8.270 nan 0.000 0.437 111 E N 1.357 121.588 120.200 0.052 0.000 2.038 111 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 111 E C 1.943 178.576 176.600 0.055 0.000 1.000 111 E CA 1.464 57.893 56.400 0.048 0.000 0.803 111 E CB -0.360 29.369 29.700 0.047 0.000 0.750 111 E HN 0.214 nan 8.360 nan 0.000 0.448 112 L N 0.465 121.726 121.223 0.064 0.000 2.046 112 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 112 L C 2.048 178.966 176.870 0.080 0.000 1.077 112 L CA 2.090 56.975 54.840 0.075 0.000 0.747 112 L CB -0.909 41.198 42.059 0.080 0.000 0.896 112 L HN 0.128 nan 8.230 nan 0.000 0.432 113 A N -1.028 121.832 122.820 0.066 0.000 1.902 113 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 113 A C 2.271 179.894 177.584 0.065 0.000 1.181 113 A CA 1.758 53.835 52.037 0.066 0.000 0.623 113 A CB -0.685 18.344 19.000 0.048 0.000 0.818 113 A HN 0.573 nan 8.150 nan 0.000 0.443 114 Q N -0.576 119.254 119.800 0.050 0.000 2.119 114 Q HA -0.182 4.157 4.340 -0.001 0.000 0.201 114 Q C 2.096 178.122 176.000 0.043 0.000 0.972 114 Q CA 2.146 57.970 55.803 0.035 0.000 0.847 114 Q CB -0.356 28.395 28.738 0.022 0.000 0.903 114 Q HN 0.653 nan 8.270 nan 0.000 0.433 115 Q N -0.077 119.757 119.800 0.056 0.000 2.079 115 Q HA -0.045 4.295 4.340 -0.001 0.000 0.200 115 Q C 1.814 177.861 176.000 0.078 0.000 0.974 115 Q CA 1.710 57.552 55.803 0.065 0.000 0.840 115 Q CB -0.267 28.513 28.738 0.070 0.000 0.898 115 Q HN 0.583 nan 8.270 nan 0.000 0.430 116 I N 0.127 120.757 120.570 0.099 0.000 2.179 116 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 116 I C 1.857 178.032 176.117 0.097 0.000 1.088 116 I CA 0.733 62.106 61.300 0.122 0.000 1.357 116 I CB -0.396 37.736 38.000 0.221 0.000 1.051 116 I HN 0.391 nan 8.210 nan 0.000 0.409 120 V N 1.122 121.040 119.914 0.007 0.000 2.282 120 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 120 V C 2.494 178.594 176.094 0.010 0.000 1.057 120 V CA 2.744 65.047 62.300 0.005 0.000 1.032 120 V CB -0.537 31.313 31.823 0.046 0.000 0.645 120 V HN 0.460 nan 8.190 nan 0.000 0.447 121 M N -0.657 118.954 119.600 0.019 0.000 2.254 121 M HA -0.030 4.450 4.480 -0.001 0.000 0.265 121 M C 2.311 178.599 176.300 -0.021 0.000 1.066 121 M CA 1.910 57.209 55.300 -0.000 0.000 1.123 121 M CB -1.388 31.209 32.600 -0.006 0.000 1.388 121 M HN 0.423 nan 8.290 nan 0.000 0.425 122 A N 0.272 123.100 122.820 0.014 0.000 1.872 122 A HA -0.068 4.252 4.320 -0.001 0.000 0.214 122 A C 2.232 179.831 177.584 0.026 0.000 1.187 122 A CA 1.058 53.109 52.037 0.023 0.000 0.614 122 A CB -0.838 18.236 19.000 0.123 0.000 0.826 122 A HN 0.449 nan 8.150 nan 0.000 0.442 123 L N -0.694 120.548 121.223 0.033 0.000 2.191 123 L HA -0.079 4.261 4.340 -0.001 0.000 0.212 123 L C 2.293 179.146 176.870 -0.030 0.000 1.103 123 L CA 0.930 55.751 54.840 -0.032 0.000 0.769 123 L CB -0.349 41.638 42.059 -0.120 0.000 0.908 123 L HN 0.497 nan 8.230 nan 0.000 0.438 124 G N -1.784 106.997 108.800 -0.032 0.000 3.284 124 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.236 124 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.236 124 G C 0.865 175.732 174.900 -0.055 0.000 1.158 124 G CA -0.105 44.981 45.100 -0.024 0.000 0.774 124 G HN 0.164 nan 8.290 nan 0.000 0.545 125 D N 0.589 120.899 120.400 -0.149 0.000 2.144 125 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 125 D C 1.353 177.452 176.300 -0.335 0.000 0.984 125 D CA 0.886 54.707 54.000 -0.299 0.000 0.834 125 D CB 0.020 40.513 40.800 -0.511 0.000 0.955 125 D HN 0.442 nan 8.370 nan 0.000 0.465 126 Y N -0.745 119.548 120.300 -0.012 0.000 2.490 126 Y HA 0.223 4.773 4.550 0.000 0.000 0.281 126 Y C 1.975 177.869 175.900 -0.010 0.000 1.174 126 Y CA 0.217 58.310 58.100 -0.010 0.000 1.295 126 Y CB -0.193 38.259 38.460 -0.013 0.000 1.062 126 Y HN -0.000 nan 8.280 nan 0.000 0.522 127 M N -1.255 118.392 119.600 0.079 0.000 2.516 127 M HA 0.304 4.783 4.480 -0.001 0.000 0.259 127 M C 1.524 177.845 176.300 0.035 0.000 1.146 127 M CA 0.824 56.152 55.300 0.046 0.000 1.122 127 M CB 0.286 32.897 32.600 0.018 0.000 1.341 127 M HN 0.260 nan 8.290 nan 0.000 0.478 128 G N 1.948 110.765 108.800 0.029 0.000 2.221 128 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.265 128 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.265 128 G C 0.072 175.038 174.900 0.109 0.000 1.041 128 G CA 0.136 45.265 45.100 0.048 0.000 0.807 128 G HN 0.714 nan 8.290 nan 0.000 0.502 129 A N 0.058 122.938 122.820 0.099 0.000 2.401 129 A HA 0.742 5.062 4.320 -0.001 0.000 0.259 129 A C 0.892 178.594 177.584 0.196 0.000 1.103 129 A CA 0.738 52.897 52.037 0.203 0.000 0.789 129 A CB 0.507 19.561 19.000 0.091 0.000 1.035 129 A HN 1.939 nan 8.150 nan 0.000 0.491 130 S N 0.603 116.461 115.700 0.263 0.000 2.489 130 S HA 0.576 5.046 4.470 -0.001 0.000 0.291 130 S C -0.492 174.162 174.600 0.091 0.000 1.151 130 S CA -0.723 57.513 58.200 0.061 0.000 1.082 130 S CB 1.113 64.254 63.200 -0.098 0.000 1.019 130 S HN 1.208 nan 8.310 nan 0.000 0.492 131 C N 4.316 123.661 119.300 0.074 0.000 2.481 131 C HA 0.619 5.078 4.460 -0.001 0.000 0.324 131 C C -1.167 173.886 174.990 0.104 0.000 1.170 131 C CA -0.379 58.697 59.018 0.097 0.000 1.361 131 C CB 0.608 28.398 27.740 0.084 0.000 1.977 131 C HN 1.096 nan 8.230 nan 0.000 0.459 132 H N 3.520 122.605 119.070 0.025 0.000 2.538 132 H HA 0.694 5.250 4.556 -0.001 0.000 0.353 132 H C -0.528 174.817 175.328 0.028 0.000 1.109 132 H CA 0.110 56.167 56.048 0.016 0.000 1.192 132 H CB 2.023 31.787 29.762 0.004 0.000 1.555 132 H HN 0.915 nan 8.280 nan 0.000 0.518 133 A N 3.968 126.798 122.820 0.018 0.000 2.260 133 A HA 0.418 4.738 4.320 -0.001 0.000 0.308 133 A C -0.292 177.410 177.584 0.196 0.000 1.254 133 A CA -0.553 51.539 52.037 0.091 0.000 0.874 133 A CB -0.135 18.867 19.000 0.002 0.000 1.153 133 A HN 0.709 nan 8.150 nan 0.000 0.527 134 C N 3.288 122.707 119.300 0.198 0.000 2.203 134 C HA 0.546 5.005 4.460 -0.001 0.000 0.325 134 C C 0.723 175.766 174.990 0.089 0.000 1.156 134 C CA -0.019 59.093 59.018 0.157 0.000 1.597 134 C CB -1.133 26.679 27.740 0.119 0.000 2.148 134 C HN 0.785 nan 8.230 nan 0.000 0.472 135 I N 2.140 122.756 120.570 0.077 0.000 4.050 135 I HA 0.314 4.484 4.170 -0.001 0.000 0.328 135 I C 1.087 177.238 176.117 0.057 0.000 1.439 135 I CA 0.480 61.814 61.300 0.057 0.000 1.099 135 I CB 0.031 38.057 38.000 0.043 0.000 1.469 135 I HN 0.749 nan 8.210 nan 0.000 0.572 136 G N -0.972 107.867 108.800 0.064 0.000 2.971 136 G HA2 0.529 4.489 3.960 -0.001 0.000 0.235 136 G HA3 0.529 4.489 3.960 -0.001 0.000 0.235 136 G C 0.754 175.704 174.900 0.083 0.000 1.351 136 G CA 0.064 45.203 45.100 0.066 0.000 1.039 136 G HN 0.062 nan 8.290 nan 0.000 0.563 137 G N -1.462 107.386 108.800 0.079 0.000 2.709 137 G HA2 0.351 4.310 3.960 -0.001 0.000 0.208 137 G HA3 0.351 4.310 3.960 -0.001 0.000 0.208 137 G C 0.849 175.797 174.900 0.080 0.000 1.129 137 G CA 1.350 46.504 45.100 0.090 0.000 0.793 137 G HN 0.963 nan 8.290 nan 0.000 0.524 138 T N -2.756 111.837 114.554 0.065 0.000 2.937 138 T HA 0.389 4.739 4.350 -0.001 0.000 0.283 138 T C 0.788 175.521 174.700 0.054 0.000 1.012 138 T CA -0.747 61.387 62.100 0.057 0.000 0.997 138 T CB 1.813 70.707 68.868 0.043 0.000 1.136 138 T HN -0.121 nan 8.240 nan 0.000 0.551 139 N N -0.354 118.373 118.700 0.045 0.000 2.387 139 N HA 0.105 4.845 4.740 -0.001 0.000 0.176 139 N C -0.126 175.387 175.510 0.006 0.000 1.022 139 N CA 0.667 53.737 53.050 0.033 0.000 0.883 139 N CB -0.273 38.237 38.487 0.038 0.000 1.019 139 N HN 0.637 nan 8.380 nan 0.000 0.435 140 V N 2.360 122.274 119.914 -0.000 0.000 3.865 140 V HA -0.252 3.868 4.120 -0.001 0.000 0.463 140 V C 1.334 177.402 176.094 -0.042 0.000 0.682 140 V CA 0.658 62.952 62.300 -0.011 0.000 1.913 140 V CB -1.469 30.355 31.823 0.003 0.000 2.326 140 V HN 0.530 nan 8.190 nan 0.000 0.496 141 R N 3.598 124.067 120.500 -0.052 0.000 2.120 141 R HA 0.072 4.411 4.340 -0.001 0.000 0.234 141 R C 1.975 178.222 176.300 -0.088 0.000 1.123 141 R CA 2.015 58.061 56.100 -0.090 0.000 0.975 141 R CB -0.213 30.046 30.300 -0.068 0.000 0.866 141 R HN 1.120 nan 8.270 nan 0.000 0.446 142 A N 0.786 123.577 122.820 -0.049 0.000 1.969 142 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 142 A C 2.058 179.629 177.584 -0.022 0.000 1.169 142 A CA 1.436 53.452 52.037 -0.035 0.000 0.635 142 A CB -0.355 18.633 19.000 -0.020 0.000 0.810 142 A HN 0.489 nan 8.150 nan 0.000 0.445 143 E N -0.473 119.722 120.200 -0.009 0.000 2.158 143 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 143 E C 1.711 178.317 176.600 0.011 0.000 0.982 143 E CA 1.054 57.485 56.400 0.052 0.000 0.823 143 E CB -0.069 29.676 29.700 0.074 0.000 0.766 143 E HN 0.259 nan 8.360 nan 0.000 0.468 144 V N 0.925 120.775 119.914 -0.107 0.000 2.548 144 V HA -0.142 3.978 4.120 -0.001 0.000 0.249 144 V C 1.218 177.162 176.094 -0.251 0.000 1.055 144 V CA 1.109 63.249 62.300 -0.266 0.000 1.065 144 V CB -0.351 31.183 31.823 -0.482 0.000 0.681 144 V HN 0.285 nan 8.190 nan 0.000 0.462 148 Q N 0.668 120.439 119.800 -0.048 0.000 1.969 148 Q HA 0.109 4.449 4.340 -0.001 0.000 0.198 148 Q C 1.000 176.988 176.000 -0.020 0.000 0.978 148 Q CA 1.102 56.897 55.803 -0.014 0.000 0.830 148 Q CB -0.157 28.580 28.738 -0.002 0.000 0.896 148 Q HN 0.306 nan 8.270 nan 0.000 0.431 149 M N 1.989 121.574 119.600 -0.024 0.000 3.588 149 M HA 0.134 4.614 4.480 -0.001 0.000 0.197 149 M C -0.596 175.687 176.300 -0.030 0.000 1.623 149 M CA 0.550 55.836 55.300 -0.023 0.000 1.718 149 M CB -1.721 30.867 32.600 -0.019 0.000 1.187 149 M HN 0.335 nan 8.290 nan 0.000 0.541 150 E N 0.593 120.770 120.200 -0.038 0.000 7.511 150 E HA 0.033 4.383 4.350 -0.001 0.000 0.215 150 E C -1.196 175.362 176.600 -0.070 0.000 0.871 150 E CA -0.079 56.288 56.400 -0.056 0.000 1.658 150 E CB -0.102 29.562 29.700 -0.060 0.000 0.896 150 E HN 0.709 nan 8.360 nan 0.000 0.262 151 A N 5.795 128.568 122.820 -0.079 0.000 2.396 151 A HA 0.542 4.862 4.320 -0.001 0.000 0.279 151 A C -2.229 175.281 177.584 -0.124 0.000 1.165 151 A CA -0.854 51.133 52.037 -0.084 0.000 0.824 151 A CB 0.134 19.100 19.000 -0.057 0.000 1.100 151 A HN 0.263 nan 8.150 nan 0.000 0.516 152 P HA 0.193 nan 4.420 nan 0.000 0.272 152 P C 0.289 177.538 177.300 -0.085 0.000 1.223 152 P CA -0.061 62.968 63.100 -0.119 0.000 0.784 152 P CB 0.397 32.102 31.700 0.010 0.000 0.923 153 H N 0.537 119.617 119.070 0.017 0.000 2.353 153 H HA 0.008 4.563 4.556 -0.000 0.000 0.300 153 H C 0.496 175.846 175.328 0.037 0.000 1.090 153 H CA 0.877 56.934 56.048 0.015 0.000 1.327 153 H CB -0.123 29.646 29.762 0.012 0.000 1.383 153 H HN 0.280 nan 8.280 nan 0.000 0.508 154 I N 1.266 121.938 120.570 0.170 0.000 2.498 154 I HA 0.211 4.381 4.170 -0.001 0.000 0.290 154 I C -0.848 175.343 176.117 0.124 0.000 1.032 154 I CA -0.556 60.828 61.300 0.140 0.000 1.073 154 I CB 2.794 40.879 38.000 0.142 0.000 1.251 154 I HN 0.054 nan 8.210 nan 0.000 0.426 155 I N 6.245 126.883 120.570 0.114 0.000 2.441 155 I HA 0.466 4.636 4.170 -0.001 0.000 0.295 155 I C -0.533 175.655 176.117 0.119 0.000 0.994 155 I CA -0.737 60.633 61.300 0.116 0.000 1.144 155 I CB 2.121 40.167 38.000 0.077 0.000 1.314 155 I HN 0.229 nan 8.210 nan 0.000 0.445 156 V N 5.579 125.568 119.914 0.124 0.000 2.680 156 V HA 0.997 5.116 4.120 -0.001 0.000 0.309 156 V C -0.171 175.978 176.094 0.090 0.000 1.052 156 V CA 0.057 62.418 62.300 0.101 0.000 0.908 156 V CB 1.770 33.660 31.823 0.111 0.000 1.001 156 V HN 0.990 nan 8.190 nan 0.000 0.431 157 G N 3.044 111.878 108.800 0.057 0.000 2.495 157 G HA2 0.532 4.492 3.960 -0.001 0.000 0.294 157 G HA3 0.532 4.492 3.960 -0.001 0.000 0.294 157 G C -0.605 174.279 174.900 -0.027 0.000 1.397 157 G CA 0.055 45.176 45.100 0.036 0.000 0.790 157 G HN 1.090 nan 8.290 nan 0.000 0.486 158 T N -0.833 113.681 114.554 -0.067 0.000 2.909 158 T HA 0.545 4.895 4.350 -0.001 0.000 0.289 158 T C -1.724 172.783 174.700 -0.320 0.000 1.005 158 T CA -1.377 60.582 62.100 -0.234 0.000 1.084 158 T CB 2.121 70.878 68.868 -0.185 0.000 0.975 158 T HN 0.126 nan 8.240 nan 0.000 0.509 159 P HA -0.001 nan 4.420 nan 0.000 0.218 159 P C 1.783 179.033 177.300 -0.084 0.000 1.148 159 P CA 1.074 63.965 63.100 -0.348 0.000 0.822 159 P CB -0.279 31.162 31.700 -0.432 0.000 0.784 160 G N -0.550 108.199 108.800 -0.085 0.000 2.402 160 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 160 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 160 G C 1.847 176.864 174.900 0.195 0.000 1.162 160 G CA 0.499 45.710 45.100 0.185 0.000 0.777 160 G HN 0.140 nan 8.290 nan 0.000 0.539 161 R N -0.061 120.506 120.500 0.112 0.000 2.062 161 R HA 0.075 4.414 4.340 -0.001 0.000 0.229 161 R C 2.741 179.103 176.300 0.103 0.000 1.128 161 R CA 0.904 57.069 56.100 0.108 0.000 0.960 161 R CB -0.871 29.476 30.300 0.077 0.000 0.855 161 R HN 0.215 nan 8.270 nan 0.000 0.432 162 V N 0.558 120.524 119.914 0.088 0.000 2.295 162 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 162 V C 1.977 178.124 176.094 0.090 0.000 1.049 162 V CA 1.935 64.285 62.300 0.083 0.000 1.024 162 V CB -0.638 31.238 31.823 0.090 0.000 0.648 162 V HN 0.281 nan 8.190 nan 0.000 0.447 163 F N 1.710 121.681 119.950 0.036 0.000 2.091 163 F HA -0.262 4.264 4.527 -0.001 0.000 0.299 163 F C 2.152 177.972 175.800 0.034 0.000 1.103 163 F CA 2.378 60.402 58.000 0.039 0.000 1.228 163 F CB -0.396 38.643 39.000 0.065 0.000 0.984 163 F HN 0.296 nan 8.300 nan 0.000 0.477 164 D N -0.764 119.655 120.400 0.032 0.000 2.224 164 D HA -0.152 4.488 4.640 -0.001 0.000 0.205 164 D C 2.117 178.385 176.300 -0.054 0.000 0.965 164 D CA 1.096 55.082 54.000 -0.023 0.000 0.852 164 D CB 0.029 40.909 40.800 0.134 0.000 0.947 164 D HN 0.170 nan 8.370 nan 0.000 0.494 165 M N -0.247 119.352 119.600 -0.001 0.000 2.175 165 M HA -0.036 4.444 4.480 -0.001 0.000 0.264 165 M C 2.185 178.430 176.300 -0.092 0.000 1.063 165 M CA 0.786 56.116 55.300 0.051 0.000 1.119 165 M CB -0.717 31.924 32.600 0.069 0.000 1.377 165 M HN 0.171 nan 8.290 nan 0.000 0.415 166 L N -0.058 121.054 121.223 -0.185 0.000 2.005 166 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 166 L C 2.437 179.110 176.870 -0.329 0.000 1.072 166 L CA 1.186 55.879 54.840 -0.245 0.000 0.744 166 L CB -0.814 41.086 42.059 -0.266 0.000 0.895 166 L HN 0.423 nan 8.230 nan 0.000 0.433 167 N N 0.394 118.808 118.700 -0.476 0.000 2.205 167 N HA -0.194 4.546 4.740 -0.001 0.000 0.186 167 N C 1.691 177.001 175.510 -0.334 0.000 1.015 167 N CA 1.134 53.912 53.050 -0.453 0.000 0.862 167 N CB 0.141 38.249 38.487 -0.633 0.000 0.986 167 N HN 0.287 nan 8.380 nan 0.000 0.429 168 R N 0.336 120.611 120.500 -0.374 0.000 2.334 168 R HA 0.223 4.562 4.340 -0.001 0.000 0.220 168 R C 0.188 176.004 176.300 -0.806 0.000 0.917 168 R CA -0.094 55.665 56.100 -0.568 0.000 1.073 168 R CB 0.329 30.244 30.300 -0.641 0.000 1.056 168 R HN 0.165 nan 8.270 nan 0.000 0.506 169 R N -1.512 118.696 120.500 -0.486 0.000 3.878 169 R HA -0.225 4.114 4.340 -0.001 0.000 0.330 169 R C -0.101 176.035 176.300 -0.274 0.000 1.186 169 R CA 0.674 56.572 56.100 -0.336 0.000 0.885 169 R CB -1.754 28.383 30.300 -0.271 0.000 1.377 169 R HN 0.277 nan 8.270 nan 0.000 0.523 170 Y N -0.462 119.788 120.300 -0.082 0.000 2.365 170 Y HA 0.111 4.660 4.550 -0.001 0.000 0.293 170 Y C 1.125 176.973 175.900 -0.087 0.000 1.119 170 Y CA 0.431 58.485 58.100 -0.077 0.000 1.203 170 Y CB 0.262 38.677 38.460 -0.075 0.000 1.026 170 Y HN 0.127 nan 8.280 nan 0.000 0.549 171 L N -0.291 120.947 121.223 0.025 0.000 2.313 171 L HA 0.508 4.847 4.340 -0.001 0.000 0.283 171 L C -0.155 176.683 176.870 -0.052 0.000 1.013 171 L CA -0.847 53.982 54.840 -0.019 0.000 0.816 171 L CB 1.628 43.670 42.059 -0.028 0.000 1.236 171 L HN -0.161 nan 8.230 nan 0.000 0.419 172 S N 6.693 122.375 115.700 -0.029 0.000 2.480 172 S HA 0.740 5.209 4.470 -0.001 0.000 0.286 172 S C -2.294 172.279 174.600 -0.045 0.000 1.180 172 S CA -1.143 57.033 58.200 -0.040 0.000 1.075 172 S CB 0.666 63.869 63.200 0.004 0.000 0.996 172 S HN 0.670 nan 8.310 nan 0.000 0.487 179 F N 5.626 125.579 119.950 0.006 0.000 2.496 179 F HA 0.714 5.240 4.527 -0.001 0.000 0.341 179 F C -1.719 174.070 175.800 -0.019 0.000 1.134 179 F CA -0.718 57.285 58.000 0.004 0.000 0.968 179 F CB 1.275 40.297 39.000 0.037 0.000 1.205 179 F HN 0.202 nan 8.300 nan 0.000 0.436 180 V N 7.227 126.971 119.914 -0.284 0.000 2.459 180 V HA 0.431 4.550 4.120 -0.001 0.000 0.295 180 V C -0.284 175.437 176.094 -0.623 0.000 1.029 180 V CA -0.737 61.285 62.300 -0.463 0.000 0.874 180 V CB 1.825 33.309 31.823 -0.564 0.000 0.985 180 V HN 0.578 nan 8.190 nan 0.000 0.438 181 L N 4.074 124.971 121.223 -0.544 0.000 2.313 181 L HA 0.498 4.837 4.340 -0.001 0.000 0.273 181 L C -0.536 176.141 176.870 -0.322 0.000 1.028 181 L CA -0.321 54.262 54.840 -0.428 0.000 0.871 181 L CB 1.237 43.084 42.059 -0.353 0.000 1.242 181 L HN 0.548 nan 8.230 nan 0.000 0.434 182 D N 3.450 123.667 120.400 -0.306 0.000 2.225 182 D HA 0.135 4.775 4.640 -0.001 0.000 0.248 182 D C 0.206 176.464 176.300 -0.070 0.000 1.096 182 D CA 0.071 53.958 54.000 -0.188 0.000 0.863 182 D CB 0.886 41.593 40.800 -0.154 0.000 1.156 182 D HN 0.476 nan 8.370 nan 0.000 0.450 183 E N 1.690 121.878 120.200 -0.021 0.000 2.252 183 E HA -0.285 4.065 4.350 -0.001 0.000 0.218 183 E C 0.637 177.234 176.600 -0.005 0.000 1.253 183 E CA 0.357 56.760 56.400 0.005 0.000 0.705 183 E CB -1.141 28.580 29.700 0.034 0.000 1.172 183 E HN 0.533 nan 8.360 nan 0.000 0.369 184 A N 1.457 124.256 122.820 -0.036 0.000 1.948 184 A HA -0.298 4.022 4.320 -0.001 0.000 0.220 184 A C 1.895 179.478 177.584 -0.002 0.000 1.177 184 A CA 2.134 54.149 52.037 -0.036 0.000 0.636 184 A CB -0.269 18.683 19.000 -0.081 0.000 0.815 184 A HN 0.589 nan 8.150 nan 0.000 0.449 185 D N 0.078 120.475 120.400 -0.004 0.000 2.104 185 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 185 D C 1.419 177.735 176.300 0.026 0.000 0.994 185 D CA 1.572 55.575 54.000 0.005 0.000 0.830 185 D CB -0.729 40.071 40.800 0.001 0.000 0.959 185 D HN 0.434 nan 8.370 nan 0.000 0.452 186 E N 0.161 120.384 120.200 0.038 0.000 2.110 186 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 186 E C 2.368 179.032 176.600 0.107 0.000 0.988 186 E CA 0.704 57.140 56.400 0.060 0.000 0.804 186 E CB -0.375 29.364 29.700 0.065 0.000 0.745 186 E HN 0.494 nan 8.360 nan 0.000 0.458 187 M N 0.087 119.771 119.600 0.140 0.000 2.132 187 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 187 M C 2.375 178.819 176.300 0.239 0.000 1.065 187 M CA 1.143 56.613 55.300 0.284 0.000 1.122 187 M CB -0.249 32.478 32.600 0.210 0.000 1.365 187 M HN 0.060 nan 8.290 nan 0.000 0.411 188 L N -0.459 120.835 121.223 0.118 0.000 2.093 188 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 188 L C 2.728 179.603 176.870 0.008 0.000 1.085 188 L CA 1.438 56.317 54.840 0.066 0.000 0.755 188 L CB -0.803 41.277 42.059 0.036 0.000 0.904 188 L HN 0.401 nan 8.230 nan 0.000 0.435 189 S N -0.256 115.447 115.700 0.006 0.000 2.481 189 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 189 S C 1.815 176.375 174.600 -0.065 0.000 0.996 189 S CA 0.324 58.510 58.200 -0.024 0.000 0.942 189 S CB -0.228 62.967 63.200 -0.009 0.000 0.768 189 S HN 0.387 nan 8.310 nan 0.000 0.520 190 R N 0.755 121.204 120.500 -0.086 0.000 2.335 190 R HA 0.272 4.611 4.340 -0.001 0.000 0.223 190 R C 1.314 177.281 176.300 -0.555 0.000 0.940 190 R CA 0.378 56.322 56.100 -0.260 0.000 1.086 190 R CB -0.286 29.895 30.300 -0.199 0.000 1.073 190 R HN 0.589 nan 8.270 nan 0.000 0.504 191 G N 0.499 109.100 108.800 -0.331 0.000 2.136 191 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 191 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 191 G C 0.010 174.754 174.900 -0.260 0.000 0.989 191 G CA -0.208 44.717 45.100 -0.291 0.000 0.682 191 G HN 0.169 nan 8.290 nan 0.000 0.522 195 Q N 1.175 121.019 119.800 0.073 0.000 2.123 195 Q HA 0.199 4.539 4.340 -0.001 0.000 0.199 195 Q C 2.295 178.418 176.000 0.204 0.000 0.966 195 Q CA 0.912 56.720 55.803 0.009 0.000 0.845 195 Q CB 0.085 28.883 28.738 0.100 0.000 0.907 195 Q HN 0.411 nan 8.270 nan 0.000 0.439 196 I N -0.890 119.868 120.570 0.313 0.000 2.202 196 I HA -0.286 3.884 4.170 -0.001 0.000 0.242 196 I C 1.536 177.958 176.117 0.509 0.000 1.091 196 I CA 1.180 62.730 61.300 0.417 0.000 1.368 196 I CB -0.263 37.963 38.000 0.376 0.000 1.058 196 I HN 0.193 nan 8.210 nan 0.000 0.410 197 Y N 1.261 121.780 120.300 0.364 0.000 2.165 197 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 197 Y C 2.376 178.443 175.900 0.278 0.000 1.155 197 Y CA 1.507 59.844 58.100 0.395 0.000 1.164 197 Y CB -0.588 38.024 38.460 0.254 0.000 0.978 197 Y HN 0.232 nan 8.280 nan 0.000 0.513 198 D N -0.317 120.277 120.400 0.324 0.000 2.219 198 D HA -0.126 4.514 4.640 -0.001 0.000 0.205 198 D C 2.210 178.707 176.300 0.329 0.000 0.970 198 D CA 1.089 55.252 54.000 0.272 0.000 0.851 198 D CB -0.280 40.572 40.800 0.085 0.000 0.943 198 D HN 0.352 nan 8.370 nan 0.000 0.488 199 I N 0.127 120.886 120.570 0.316 0.000 2.163 199 I HA -0.230 3.940 4.170 -0.001 0.000 0.240 199 I C 2.201 178.235 176.117 -0.139 0.000 1.081 199 I CA 0.549 61.939 61.300 0.151 0.000 1.353 199 I CB -0.182 37.932 38.000 0.190 0.000 1.054 199 I HN -0.128 nan 8.210 nan 0.000 0.407 200 F N 1.953 121.711 119.950 -0.319 0.000 2.043 200 F HA -0.273 4.254 4.527 -0.001 0.000 0.297 200 F C 2.037 177.604 175.800 -0.388 0.000 1.121 200 F CA 1.601 59.239 58.000 -0.602 0.000 1.199 200 F CB -0.634 37.774 39.000 -0.986 0.000 0.968 200 F HN 0.116 nan 8.300 nan 0.000 0.478 204 N N 0.657 119.168 118.700 -0.315 0.000 2.395 204 N HA 0.091 4.830 4.740 -0.001 0.000 0.246 204 N C -0.265 175.076 175.510 -0.280 0.000 1.246 204 N CA 0.085 52.983 53.050 -0.255 0.000 0.879 204 N CB 0.552 38.922 38.487 -0.195 0.000 1.098 204 N HN 0.534 nan 8.380 nan 0.000 0.444 205 S N 1.987 117.557 115.700 -0.216 0.000 2.558 205 S HA -0.027 4.443 4.470 -0.001 0.000 0.291 205 S C 0.720 175.249 174.600 -0.119 0.000 1.306 205 S CA -0.276 57.821 58.200 -0.172 0.000 1.056 205 S CB -0.004 63.134 63.200 -0.104 0.000 0.836 205 S HN 0.581 nan 8.310 nan 0.000 0.504 206 N N -0.082 118.575 118.700 -0.071 0.000 2.708 206 N HA -0.147 4.592 4.740 -0.001 0.000 0.251 206 N C -0.320 175.181 175.510 -0.015 0.000 1.123 206 N CA 0.988 54.031 53.050 -0.011 0.000 0.739 206 N CB -2.055 36.431 38.487 -0.002 0.000 1.113 206 N HN 0.618 nan 8.380 nan 0.000 0.561 207 T N 1.263 115.778 114.554 -0.065 0.000 2.934 207 T HA -0.059 4.291 4.350 -0.001 0.000 0.306 207 T C 0.923 175.664 174.700 0.069 0.000 1.042 207 T CA 0.081 62.163 62.100 -0.031 0.000 1.145 207 T CB 1.066 69.863 68.868 -0.118 0.000 0.982 207 T HN 0.171 nan 8.240 nan 0.000 0.544 208 Q N 2.453 122.300 119.800 0.080 0.000 2.313 208 Q HA 0.319 4.659 4.340 -0.001 0.000 0.266 208 Q C -1.257 174.838 176.000 0.159 0.000 0.989 208 Q CA -0.280 55.587 55.803 0.105 0.000 0.890 208 Q CB 0.457 29.238 28.738 0.071 0.000 1.200 208 Q HN 0.448 nan 8.270 nan 0.000 0.396 209 V N 4.706 124.720 119.914 0.166 0.000 2.540 209 V HA 0.445 4.565 4.120 -0.001 0.000 0.302 209 V C -0.640 175.495 176.094 0.068 0.000 1.035 209 V CA -0.799 61.609 62.300 0.180 0.000 0.873 209 V CB 1.914 33.911 31.823 0.291 0.000 0.992 209 V HN 0.611 nan 8.190 nan 0.000 0.428 210 V N 6.006 125.914 119.914 -0.011 0.000 2.444 210 V HA 0.555 4.675 4.120 -0.001 0.000 0.294 210 V C -0.526 175.495 176.094 -0.121 0.000 1.022 210 V CA -0.487 61.785 62.300 -0.047 0.000 0.850 210 V CB 1.831 33.633 31.823 -0.035 0.000 0.992 210 V HN 0.741 nan 8.190 nan 0.000 0.426 211 L N 6.173 127.340 121.223 -0.094 0.000 2.365 211 L HA 0.805 5.145 4.340 -0.001 0.000 0.273 211 L C -1.610 175.210 176.870 -0.083 0.000 1.000 211 L CA -0.447 54.318 54.840 -0.125 0.000 0.819 211 L CB 1.731 43.720 42.059 -0.118 0.000 1.284 211 L HN 0.546 nan 8.230 nan 0.000 0.418 212 L N 4.233 125.404 121.223 -0.086 0.000 2.408 212 L HA 0.780 5.120 4.340 -0.001 0.000 0.268 212 L C -0.490 176.365 176.870 -0.025 0.000 0.986 212 L CA -0.219 54.605 54.840 -0.028 0.000 0.820 212 L CB 2.037 44.112 42.059 0.026 0.000 1.303 212 L HN 0.545 nan 8.230 nan 0.000 0.411 213 S N 0.125 115.820 115.700 -0.008 0.000 2.548 213 S HA 0.663 5.133 4.470 -0.001 0.000 0.278 213 S C 0.433 175.036 174.600 0.004 0.000 1.150 213 S CA 0.159 58.355 58.200 -0.007 0.000 0.907 213 S CB 1.585 64.771 63.200 -0.023 0.000 1.108 213 S HN 0.783 nan 8.310 nan 0.000 0.459 214 A N 2.590 125.416 122.820 0.010 0.000 1.969 214 A HA 0.232 4.551 4.320 -0.001 0.000 0.218 214 A C 1.198 178.786 177.584 0.006 0.000 1.169 214 A CA 1.789 53.833 52.037 0.012 0.000 0.635 214 A CB -0.711 18.299 19.000 0.017 0.000 0.810 214 A HN 1.216 nan 8.150 nan 0.000 0.445 215 T N -4.203 110.352 114.554 0.001 0.000 2.924 215 T HA 0.648 4.998 4.350 -0.001 0.000 0.291 215 T C -0.383 174.311 174.700 -0.011 0.000 1.045 215 T CA -0.744 61.354 62.100 -0.003 0.000 1.015 215 T CB 1.418 70.285 68.868 -0.002 0.000 1.103 215 T HN -0.047 nan 8.240 nan 0.000 0.496 216 M N 2.896 122.488 119.600 -0.013 0.000 2.746 216 M HA 0.325 4.805 4.480 -0.001 0.000 0.209 216 M C -2.580 173.708 176.300 -0.021 0.000 1.077 216 M CA -2.101 53.186 55.300 -0.021 0.000 0.695 216 M CB 0.261 32.849 32.600 -0.020 0.000 1.416 216 M HN 0.583 nan 8.290 nan 0.000 0.459 217 P HA 0.251 nan 4.420 nan 0.000 0.276 217 P C 0.821 178.106 177.300 -0.026 0.000 1.252 217 P CA -0.018 63.070 63.100 -0.020 0.000 0.802 217 P CB 0.676 32.365 31.700 -0.018 0.000 1.035 218 S N -0.345 115.341 115.700 -0.024 0.000 2.440 218 S HA -0.176 4.293 4.470 -0.001 0.000 0.238 218 S C 1.203 175.783 174.600 -0.033 0.000 1.010 218 S CA 1.288 59.472 58.200 -0.027 0.000 0.972 218 S CB -0.812 62.374 63.200 -0.022 0.000 0.774 218 S HN 0.388 nan 8.310 nan 0.000 0.501 219 D N 1.253 121.634 120.400 -0.032 0.000 2.183 219 D HA 0.024 4.664 4.640 -0.001 0.000 0.203 219 D C 2.052 178.326 176.300 -0.044 0.000 0.969 219 D CA 0.846 54.827 54.000 -0.032 0.000 0.842 219 D CB -0.219 40.565 40.800 -0.027 0.000 0.957 219 D HN 0.369 nan 8.370 nan 0.000 0.484 220 V N 1.202 121.085 119.914 -0.051 0.000 2.453 220 V HA -0.163 3.957 4.120 -0.001 0.000 0.247 220 V C 2.613 178.642 176.094 -0.107 0.000 1.048 220 V CA 0.906 63.158 62.300 -0.079 0.000 1.049 220 V CB -0.321 31.465 31.823 -0.061 0.000 0.672 220 V HN 0.191 nan 8.190 nan 0.000 0.457 221 L N -0.013 121.163 121.223 -0.078 0.000 2.141 221 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 221 L C 2.590 179.405 176.870 -0.092 0.000 1.094 221 L CA 1.720 56.514 54.840 -0.077 0.000 0.763 221 L CB -0.514 41.515 42.059 -0.049 0.000 0.908 221 L HN 0.397 nan 8.230 nan 0.000 0.437 222 E N 0.255 120.408 120.200 -0.079 0.000 2.153 222 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 222 E C 2.039 178.549 176.600 -0.150 0.000 0.988 222 E CA 1.150 57.509 56.400 -0.068 0.000 0.811 222 E CB 0.001 29.688 29.700 -0.022 0.000 0.746 222 E HN 0.212 nan 8.360 nan 0.000 0.466 223 V N 0.785 120.542 119.914 -0.262 0.000 2.358 223 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 223 V C 1.696 177.363 176.094 -0.711 0.000 1.047 223 V CA 1.561 63.455 62.300 -0.676 0.000 1.035 223 V CB -1.037 30.369 31.823 -0.695 0.000 0.658 223 V HN 0.534 nan 8.190 nan 0.000 0.452 228 M N 0.418 120.097 119.600 0.132 0.000 2.664 228 M HA 0.591 5.071 4.480 -0.001 0.000 0.314 228 M C -0.426 175.916 176.300 0.071 0.000 1.200 228 M CA -0.568 54.794 55.300 0.103 0.000 0.916 228 M CB 3.311 35.944 32.600 0.055 0.000 1.717 228 M HN -0.055 nan 8.290 nan 0.000 0.470 229 R N 0.751 121.285 120.500 0.056 0.000 2.532 229 R HA 0.214 4.554 4.340 -0.001 0.000 0.297 229 R C -1.167 175.132 176.300 -0.001 0.000 0.984 229 R CA -0.292 55.828 56.100 0.033 0.000 0.884 229 R CB 1.030 31.356 30.300 0.043 0.000 1.182 229 R HN 0.798 nan 8.270 nan 0.000 0.442 230 D N 3.480 123.871 120.400 -0.015 0.000 2.740 230 D HA -0.114 4.526 4.640 -0.001 0.000 0.231 230 D C -2.136 174.117 176.300 -0.078 0.000 1.194 230 D CA 0.404 54.376 54.000 -0.046 0.000 0.673 230 D CB 0.147 40.908 40.800 -0.064 0.000 0.995 230 D HN 0.352 nan 8.370 nan 0.000 0.411 231 P HA 0.140 nan 4.420 nan 0.000 0.274 231 P C 0.381 177.633 177.300 -0.081 0.000 1.231 231 P CA -0.673 62.393 63.100 -0.057 0.000 0.790 231 P CB 0.608 32.293 31.700 -0.026 0.000 0.951 232 I N 2.537 123.037 120.570 -0.116 0.000 2.598 232 I HA 0.059 4.228 4.170 -0.001 0.000 0.284 232 I C 1.300 177.400 176.117 -0.028 0.000 1.140 232 I CA 0.413 61.653 61.300 -0.100 0.000 1.420 232 I CB -0.772 37.106 38.000 -0.204 0.000 1.387 232 I HN 0.319 nan 8.210 nan 0.000 0.553 233 R N 6.554 127.063 120.500 0.014 0.000 2.265 233 R HA 0.627 4.967 4.340 -0.001 0.000 0.328 233 R C -0.669 175.657 176.300 0.044 0.000 0.969 233 R CA -0.467 55.646 56.100 0.021 0.000 0.832 233 R CB 1.334 31.645 30.300 0.018 0.000 1.139 233 R HN 0.508 nan 8.270 nan 0.000 0.457 234 I N 4.385 124.975 120.570 0.034 0.000 2.433 234 I HA 0.320 4.490 4.170 -0.001 0.000 0.292 234 I C -1.038 175.097 176.117 0.030 0.000 1.001 234 I CA -1.105 60.221 61.300 0.044 0.000 1.119 234 I CB 1.906 39.934 38.000 0.046 0.000 1.289 234 I HN 0.310 nan 8.210 nan 0.000 0.438 235 L N 8.132 129.373 121.223 0.030 0.000 2.349 235 L HA 0.616 4.956 4.340 -0.001 0.000 0.278 235 L C -0.668 176.214 176.870 0.020 0.000 0.996 235 L CA -0.252 54.601 54.840 0.021 0.000 0.825 235 L CB 1.545 43.614 42.059 0.017 0.000 1.243 235 L HN 0.322 nan 8.230 nan 0.000 0.412 236 V N 0.000 119.924 119.914 0.016 0.000 2.409 236 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 236 V CA 0.000 62.307 62.300 0.012 0.000 1.235 236 V CB 0.000 31.829 31.823 0.010 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556