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 2f2e_1_B DATA FIRST_RESID 6 DATA SEQUENCE SHKQASCPVA RPLDVIGDGW SXLIVRDAFE GLTRFGEFQK SLGLAKNILA DATA SEQUENCE ARLRNLVEHG VXVAVPAESG SHQEYRLTDK GRALFPLLVA IRQWGEDYFF DATA SEQUENCE APDESHVRLV ERDSGQPVPR LQVRAGDGSP LAAEDTRVSR 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.526 174.600 -0.123 0.000 1.055 6 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 6 S CB 0.000 63.094 63.200 -0.176 0.000 0.593 7 H N 3.173 122.256 119.070 0.021 0.000 2.538 7 H HA 0.340 4.896 4.556 -0.000 0.000 0.286 7 H C 1.465 176.808 175.328 0.024 0.000 1.035 7 H CA 0.876 56.933 56.048 0.015 0.000 1.169 7 H CB -0.010 29.755 29.762 0.005 0.000 1.417 7 H HN 0.639 nan 8.280 nan 0.000 0.567 8 K N 0.447 120.922 120.400 0.126 0.000 2.362 8 K HA -0.091 4.229 4.320 -0.000 0.000 0.200 8 K C 0.687 177.333 176.600 0.078 0.000 1.046 8 K CA 1.063 57.413 56.287 0.105 0.000 0.952 8 K CB 0.193 32.747 32.500 0.090 0.000 0.753 8 K HN 0.177 nan 8.250 nan 0.000 0.466 9 Q N 0.687 120.531 119.800 0.073 0.000 2.141 9 Q HA 0.355 4.695 4.340 -0.000 0.000 0.248 9 Q C -0.665 175.368 176.000 0.055 0.000 0.834 9 Q CA -0.422 55.413 55.803 0.052 0.000 1.096 9 Q CB 1.591 30.352 28.738 0.039 0.000 1.189 9 Q HN 0.336 nan 8.270 nan 0.000 0.471 10 A N 0.956 123.819 122.820 0.073 0.000 2.407 10 A HA 0.278 4.598 4.320 -0.000 0.000 0.248 10 A C 1.161 178.757 177.584 0.020 0.000 1.082 10 A CA -0.058 52.006 52.037 0.045 0.000 0.785 10 A CB 0.429 19.441 19.000 0.020 0.000 1.020 10 A HN 0.401 nan 8.150 nan 0.000 0.489 11 S N 0.654 116.358 115.700 0.006 0.000 2.522 11 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 11 S C 0.789 175.381 174.600 -0.013 0.000 0.986 11 S CA 0.586 58.786 58.200 -0.000 0.000 0.929 11 S CB -0.910 62.289 63.200 -0.002 0.000 0.769 11 S HN 0.864 nan 8.310 nan 0.000 0.529 12 C N 3.938 123.220 119.300 -0.030 0.000 2.482 12 C HA 0.509 4.969 4.460 -0.000 0.000 0.378 12 C C -1.322 173.640 174.990 -0.048 0.000 1.284 12 C CA -1.931 57.057 59.018 -0.049 0.000 1.826 12 C CB 0.521 28.211 27.740 -0.083 0.000 2.473 12 C HN 0.317 nan 8.230 nan 0.000 0.562 13 P HA -0.064 nan 4.420 nan 0.000 0.226 13 P C 1.379 178.653 177.300 -0.044 0.000 1.153 13 P CA 0.945 64.028 63.100 -0.029 0.000 0.777 13 P CB 0.037 31.724 31.700 -0.022 0.000 0.794 14 V N 0.067 119.941 119.914 -0.067 0.000 2.407 14 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 14 V C 2.494 178.520 176.094 -0.113 0.000 1.041 14 V CA 1.972 64.222 62.300 -0.083 0.000 1.040 14 V CB -1.595 30.171 31.823 -0.094 0.000 0.671 14 V HN 0.092 nan 8.190 nan 0.000 0.455 15 A N 0.161 122.880 122.820 -0.169 0.000 1.898 15 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 15 A C 2.386 179.898 177.584 -0.120 0.000 1.181 15 A CA 1.400 53.246 52.037 -0.318 0.000 0.620 15 A CB -0.440 18.235 19.000 -0.541 0.000 0.819 15 A HN 0.459 nan 8.150 nan 0.000 0.442 16 R N -0.337 120.145 120.500 -0.030 0.000 2.096 16 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 16 R C -0.653 175.669 176.300 0.038 0.000 1.139 16 R CA 1.860 57.990 56.100 0.049 0.000 0.952 16 R CB -1.687 28.638 30.300 0.041 0.000 0.854 16 R HN 0.409 nan 8.270 nan 0.000 0.436 17 P HA -0.097 nan 4.420 nan 0.000 0.222 17 P C 1.123 178.407 177.300 -0.027 0.000 1.147 17 P CA 1.061 64.150 63.100 -0.019 0.000 0.790 17 P CB -0.101 31.587 31.700 -0.019 0.000 0.780 18 L N -0.590 120.640 121.223 0.010 0.000 2.265 18 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 18 L C 1.814 178.706 176.870 0.036 0.000 1.117 18 L CA 1.244 56.108 54.840 0.041 0.000 0.782 18 L CB -0.901 41.218 42.059 0.100 0.000 0.914 18 L HN -0.038 nan 8.230 nan 0.000 0.441 19 D N -0.686 119.732 120.400 0.031 0.000 2.218 19 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 19 D C 2.058 178.237 176.300 -0.202 0.000 0.976 19 D CA 0.991 54.963 54.000 -0.048 0.000 0.853 19 D CB 0.206 41.003 40.800 -0.006 0.000 0.939 19 D HN 0.191 nan 8.370 nan 0.000 0.481 20 V N 0.482 120.225 119.914 -0.286 0.000 2.672 20 V HA 0.049 4.169 4.120 -0.000 0.000 0.242 20 V C 1.671 177.677 176.094 -0.147 0.000 1.059 20 V CA 0.556 62.637 62.300 -0.366 0.000 1.081 20 V CB 0.166 31.715 31.823 -0.458 0.000 0.752 20 V HN 0.253 nan 8.190 nan 0.000 0.472 21 I N -1.712 118.805 120.570 -0.088 0.000 4.082 21 I HA 0.487 4.657 4.170 -0.000 0.000 0.337 21 I C 1.316 177.415 176.117 -0.031 0.000 1.352 21 I CA 0.443 61.717 61.300 -0.044 0.000 1.097 21 I CB -0.119 37.863 38.000 -0.030 0.000 1.048 21 I HN 0.233 nan 8.210 nan 0.000 0.393 22 G N 3.010 111.795 108.800 -0.025 0.000 3.343 22 G HA2 0.397 4.357 3.960 -0.000 0.000 0.264 22 G HA3 0.397 4.357 3.960 -0.000 0.000 0.264 22 G C -0.861 174.035 174.900 -0.007 0.000 0.884 22 G CA 0.091 45.185 45.100 -0.011 0.000 1.916 22 G HN 0.711 nan 8.290 nan 0.000 0.618 23 D N -1.779 118.612 120.400 -0.015 0.000 2.692 23 D HA 0.416 5.056 4.640 -0.000 0.000 0.303 23 D C 1.041 177.301 176.300 -0.066 0.000 1.278 23 D CA -0.157 53.841 54.000 -0.003 0.000 0.852 23 D CB 0.428 41.258 40.800 0.051 0.000 1.375 23 D HN -0.046 nan 8.370 nan 0.000 0.453 24 G N -1.497 107.232 108.800 -0.117 0.000 2.985 24 G HA2 0.108 4.068 3.960 -0.000 0.000 0.209 24 G HA3 0.108 4.068 3.960 -0.000 0.000 0.209 24 G C -0.057 174.395 174.900 -0.747 0.000 1.165 24 G CA -0.109 44.722 45.100 -0.449 0.000 0.776 24 G HN 0.520 nan 8.290 nan 0.000 0.541 25 W N -0.290 120.987 121.300 -0.038 0.000 3.336 25 W HA 0.368 5.028 4.660 0.000 0.000 0.221 25 W C 1.364 177.842 176.519 -0.069 0.000 1.086 25 W CA -0.221 57.092 57.345 -0.053 0.000 1.457 25 W CB 0.110 29.531 29.460 -0.064 0.000 0.756 25 W HN -0.100 nan 8.180 nan 0.000 0.783 29 I N 0.631 121.221 120.570 0.034 0.000 2.179 29 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 29 I C 2.471 178.556 176.117 -0.054 0.000 1.088 29 I CA 1.500 62.711 61.300 -0.149 0.000 1.357 29 I CB -0.195 37.566 38.000 -0.398 0.000 1.051 29 I HN 0.058 nan 8.210 nan 0.000 0.409 30 V N 0.971 120.884 119.914 -0.002 0.000 2.295 30 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 30 V C 2.662 178.887 176.094 0.219 0.000 1.049 30 V CA 2.060 64.391 62.300 0.053 0.000 1.024 30 V CB -0.843 31.037 31.823 0.096 0.000 0.648 30 V HN 0.442 nan 8.190 nan 0.000 0.447 31 R N 0.253 120.913 120.500 0.266 0.000 2.112 31 R HA -0.265 4.075 4.340 -0.000 0.000 0.242 31 R C 2.031 178.510 176.300 0.298 0.000 1.137 31 R CA 2.619 58.907 56.100 0.313 0.000 0.944 31 R CB -0.583 29.832 30.300 0.191 0.000 0.857 31 R HN 0.504 nan 8.270 nan 0.000 0.435 32 D N 0.077 120.631 120.400 0.257 0.000 2.117 32 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 32 D C 1.799 178.260 176.300 0.268 0.000 0.987 32 D CA 1.597 55.760 54.000 0.272 0.000 0.829 32 D CB -0.393 40.637 40.800 0.384 0.000 0.961 32 D HN 0.448 nan 8.370 nan 0.000 0.460 33 A N 0.203 123.207 122.820 0.306 0.000 1.940 33 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 33 A C 1.991 179.592 177.584 0.028 0.000 1.176 33 A CA 1.061 53.194 52.037 0.160 0.000 0.631 33 A CB -0.976 18.045 19.000 0.036 0.000 0.814 33 A HN 0.155 nan 8.150 nan 0.000 0.446 34 F N 0.228 120.257 119.950 0.131 0.000 2.293 34 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 34 F C 2.212 178.051 175.800 0.065 0.000 1.086 34 F CA 1.497 59.549 58.000 0.086 0.000 1.375 34 F CB -0.242 38.837 39.000 0.131 0.000 1.045 34 F HN 0.341 nan 8.300 nan 0.000 0.516 35 E N -0.944 119.406 120.200 0.250 0.000 2.502 35 E HA 0.155 4.505 4.350 -0.000 0.000 0.194 35 E C 1.720 178.369 176.600 0.081 0.000 1.062 35 E CA 0.529 57.018 56.400 0.148 0.000 0.867 35 E CB -0.118 29.659 29.700 0.128 0.000 0.888 35 E HN 0.440 nan 8.360 nan 0.000 0.510 36 G N 0.763 109.603 108.800 0.067 0.000 2.184 36 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 36 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 36 G C -0.034 174.844 174.900 -0.037 0.000 0.995 36 G CA -0.494 44.618 45.100 0.021 0.000 0.651 36 G HN 0.040 nan 8.290 nan 0.000 0.511 37 L N 1.616 122.785 121.223 -0.090 0.000 2.416 37 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 37 L C 1.703 178.364 176.870 -0.348 0.000 1.161 37 L CA 1.745 56.397 54.840 -0.314 0.000 0.845 37 L CB 1.464 43.201 42.059 -0.536 0.000 1.119 37 L HN 0.446 nan 8.230 nan 0.000 0.464 38 T N -1.694 112.647 114.554 -0.355 0.000 3.046 38 T HA 0.300 4.650 4.350 -0.000 0.000 0.270 38 T C 0.723 175.469 174.700 0.076 0.000 0.920 38 T CA -0.437 61.635 62.100 -0.047 0.000 0.874 38 T CB 0.223 69.144 68.868 0.088 0.000 1.214 38 T HN 0.356 nan 8.240 nan 0.000 0.536 39 R N 0.032 120.443 120.500 -0.149 0.000 2.604 39 R HA 0.572 4.912 4.340 -0.000 0.000 0.287 39 R C 0.322 176.685 176.300 0.105 0.000 0.970 39 R CA -0.806 55.347 56.100 0.089 0.000 0.946 39 R CB 1.189 31.473 30.300 -0.026 0.000 1.127 39 R HN 0.064 nan 8.270 nan 0.000 0.473 40 F N 1.952 122.038 119.950 0.226 0.000 2.091 40 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 40 F C 1.979 177.838 175.800 0.098 0.000 1.103 40 F CA 2.423 60.545 58.000 0.204 0.000 1.228 40 F CB -0.231 38.894 39.000 0.208 0.000 0.984 40 F HN 0.751 nan 8.300 nan 0.000 0.477 41 G N -0.683 108.272 108.800 0.259 0.000 2.432 41 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 41 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 41 G C 1.471 176.339 174.900 -0.053 0.000 1.135 41 G CA 0.827 45.992 45.100 0.109 0.000 0.767 41 G HN 0.466 nan 8.290 nan 0.000 0.550 42 E N -0.154 119.959 120.200 -0.146 0.000 2.051 42 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 42 E C 2.177 178.620 176.600 -0.261 0.000 0.991 42 E CA 0.831 57.083 56.400 -0.247 0.000 0.799 42 E CB -0.227 29.242 29.700 -0.384 0.000 0.748 42 E HN 0.477 nan 8.360 nan 0.000 0.449 43 F N 1.434 121.280 119.950 -0.174 0.000 2.102 43 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 43 F C 2.680 178.322 175.800 -0.263 0.000 1.105 43 F CA 1.071 58.932 58.000 -0.232 0.000 1.239 43 F CB -0.683 38.102 39.000 -0.358 0.000 0.991 43 F HN -0.006 nan 8.300 nan 0.000 0.474 44 Q N 1.158 120.854 119.800 -0.174 0.000 2.077 44 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 44 Q C 2.057 178.004 176.000 -0.088 0.000 0.989 44 Q CA 1.794 57.479 55.803 -0.197 0.000 0.853 44 Q CB -0.261 28.358 28.738 -0.197 0.000 0.907 44 Q HN 0.408 nan 8.270 nan 0.000 0.418 45 K N -0.424 119.942 120.400 -0.056 0.000 2.228 45 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 45 K C 2.195 178.791 176.600 -0.007 0.000 1.051 45 K CA 0.889 57.160 56.287 -0.027 0.000 0.960 45 K CB -0.054 32.431 32.500 -0.026 0.000 0.743 45 K HN 0.084 nan 8.250 nan 0.000 0.458 46 S N 1.174 116.873 115.700 -0.001 0.000 2.371 46 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 46 S C 1.881 176.528 174.600 0.078 0.000 1.029 46 S CA 0.768 58.991 58.200 0.039 0.000 0.978 46 S CB 0.005 63.236 63.200 0.051 0.000 0.833 46 S HN 0.185 nan 8.310 nan 0.000 0.466 47 L N 0.194 121.461 121.223 0.072 0.000 2.307 47 L HA 0.304 4.644 4.340 -0.000 0.000 0.211 47 L C 1.904 178.818 176.870 0.073 0.000 1.099 47 L CA 0.498 55.416 54.840 0.130 0.000 0.816 47 L CB -0.625 41.473 42.059 0.066 0.000 0.952 47 L HN 0.553 nan 8.230 nan 0.000 0.455 48 G N 1.243 110.034 108.800 -0.015 0.000 2.160 48 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 48 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 48 G C -0.123 174.702 174.900 -0.124 0.000 1.008 48 G CA 0.190 45.273 45.100 -0.029 0.000 0.724 48 G HN 0.166 nan 8.290 nan 0.000 0.514 49 L N 1.228 122.291 121.223 -0.267 0.000 2.326 49 L HA 0.797 5.137 4.340 -0.000 0.000 0.278 49 L C 0.966 177.657 176.870 -0.299 0.000 1.092 49 L CA -0.071 54.479 54.840 -0.484 0.000 0.810 49 L CB 0.903 42.461 42.059 -0.835 0.000 1.153 49 L HN 0.822 nan 8.230 nan 0.000 0.439 50 A N 4.742 127.412 122.820 -0.251 0.000 2.546 50 A HA 0.073 4.393 4.320 -0.000 0.000 0.243 50 A C 1.243 178.774 177.584 -0.088 0.000 1.063 50 A CA 0.193 52.153 52.037 -0.128 0.000 0.757 50 A CB -0.183 18.759 19.000 -0.098 0.000 0.991 50 A HN 0.948 nan 8.150 nan 0.000 0.503 51 K N 1.819 122.227 120.400 0.014 0.000 2.089 51 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 51 K C 1.660 178.374 176.600 0.190 0.000 1.048 51 K CA 2.354 58.747 56.287 0.178 0.000 0.926 51 K CB -0.279 32.349 32.500 0.213 0.000 0.714 51 K HN 1.000 nan 8.250 nan 0.000 0.448 52 N N 0.234 118.976 118.700 0.070 0.000 2.270 52 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 52 N C 1.649 177.170 175.510 0.019 0.000 1.016 52 N CA 0.726 53.804 53.050 0.048 0.000 0.870 52 N CB -0.015 38.482 38.487 0.017 0.000 0.979 52 N HN -0.028 nan 8.380 nan 0.000 0.431 53 I N 0.607 121.151 120.570 -0.043 0.000 2.286 53 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 53 I C 2.219 178.250 176.117 -0.143 0.000 1.104 53 I CA 0.551 61.787 61.300 -0.106 0.000 1.397 53 I CB -1.154 36.735 38.000 -0.185 0.000 1.072 53 I HN 0.279 nan 8.210 nan 0.000 0.417 54 L N 1.660 122.775 121.223 -0.181 0.000 2.042 54 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 54 L C 2.577 179.425 176.870 -0.037 0.000 1.076 54 L CA 2.152 56.856 54.840 -0.227 0.000 0.749 54 L CB -0.824 40.992 42.059 -0.406 0.000 0.893 54 L HN 0.182 nan 8.230 nan 0.000 0.432 55 A N -0.291 122.640 122.820 0.184 0.000 1.883 55 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 55 A C 2.483 180.132 177.584 0.109 0.000 1.186 55 A CA 2.221 54.410 52.037 0.254 0.000 0.624 55 A CB -1.339 17.771 19.000 0.184 0.000 0.822 55 A HN 0.609 nan 8.150 nan 0.000 0.444 56 A N -0.668 122.182 122.820 0.051 0.000 1.902 56 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 56 A C 2.242 179.841 177.584 0.025 0.000 1.181 56 A CA 1.499 53.557 52.037 0.035 0.000 0.623 56 A CB -0.440 18.573 19.000 0.021 0.000 0.818 56 A HN 0.447 nan 8.150 nan 0.000 0.443 57 R N -0.449 120.044 120.500 -0.013 0.000 2.075 57 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 57 R C 2.110 178.386 176.300 -0.039 0.000 1.126 57 R CA 1.211 57.298 56.100 -0.022 0.000 0.963 57 R CB -0.978 29.293 30.300 -0.048 0.000 0.858 57 R HN 0.567 nan 8.270 nan 0.000 0.435 58 L N 0.110 121.285 121.223 -0.080 0.000 2.046 58 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 58 L C 2.821 179.742 176.870 0.084 0.000 1.077 58 L CA 1.253 56.042 54.840 -0.084 0.000 0.747 58 L CB -0.388 41.557 42.059 -0.189 0.000 0.896 58 L HN 0.113 nan 8.230 nan 0.000 0.432 59 R N 0.224 120.790 120.500 0.110 0.000 2.096 59 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 59 R C 2.273 178.634 176.300 0.102 0.000 1.139 59 R CA 2.068 58.239 56.100 0.118 0.000 0.952 59 R CB -0.372 29.982 30.300 0.090 0.000 0.854 59 R HN 0.412 nan 8.270 nan 0.000 0.436 60 N N 0.262 119.021 118.700 0.098 0.000 2.120 60 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 60 N C 1.781 177.408 175.510 0.195 0.000 1.024 60 N CA 1.196 54.339 53.050 0.154 0.000 0.852 60 N CB 0.016 38.581 38.487 0.131 0.000 1.003 60 N HN 0.231 nan 8.380 nan 0.000 0.424 61 L N 0.642 121.930 121.223 0.109 0.000 2.083 61 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 61 L C 2.422 179.364 176.870 0.120 0.000 1.083 61 L CA 0.705 55.601 54.840 0.093 0.000 0.752 61 L CB -0.287 41.781 42.059 0.015 0.000 0.899 61 L HN 0.042 nan 8.230 nan 0.000 0.433 62 V N -0.271 119.717 119.914 0.123 0.000 2.379 62 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 62 V C 2.293 178.428 176.094 0.068 0.000 1.044 62 V CA 1.593 63.957 62.300 0.107 0.000 1.036 62 V CB -0.404 31.495 31.823 0.127 0.000 0.664 62 V HN 0.448 nan 8.190 nan 0.000 0.453 63 E N -0.781 119.452 120.200 0.056 0.000 2.153 63 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 63 E C 1.860 178.401 176.600 -0.099 0.000 0.988 63 E CA 1.069 57.450 56.400 -0.031 0.000 0.811 63 E CB -0.149 29.514 29.700 -0.062 0.000 0.746 63 E HN 0.672 nan 8.360 nan 0.000 0.466 64 H N -0.659 118.427 119.070 0.026 0.000 2.533 64 H HA 0.104 4.659 4.556 -0.000 0.000 0.271 64 H C 1.111 176.454 175.328 0.024 0.000 1.000 64 H CA 0.715 56.777 56.048 0.024 0.000 1.149 64 H CB 0.659 30.436 29.762 0.025 0.000 1.375 64 H HN 0.326 nan 8.280 nan 0.000 0.582 65 G N 1.342 110.201 108.800 0.098 0.000 2.179 65 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 65 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 65 G C 0.482 175.426 174.900 0.074 0.000 1.010 65 G CA 0.595 45.736 45.100 0.070 0.000 0.736 65 G HN 0.232 nan 8.290 nan 0.000 0.513 69 A N 3.982 126.724 122.820 -0.130 0.000 2.276 69 A HA 1.022 5.342 4.320 -0.000 0.000 0.316 69 A C -0.306 177.146 177.584 -0.221 0.000 1.229 69 A CA -0.320 51.497 52.037 -0.368 0.000 0.851 69 A CB 1.402 19.945 19.000 -0.763 0.000 1.165 69 A HN 1.979 nan 8.150 nan 0.000 0.513 70 V N -0.634 119.173 119.914 -0.179 0.000 3.165 70 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 70 V C -3.078 172.954 176.094 -0.103 0.000 1.267 70 V CA -2.513 59.721 62.300 -0.110 0.000 1.067 70 V CB 1.699 33.481 31.823 -0.069 0.000 1.082 70 V HN 0.637 nan 8.190 nan 0.000 0.451 71 P HA 0.525 nan 4.420 nan 0.000 0.286 71 P C -0.284 176.937 177.300 -0.132 0.000 1.261 71 P CA -0.058 62.979 63.100 -0.106 0.000 0.821 71 P CB 1.124 32.770 31.700 -0.090 0.000 1.013 72 A N 1.976 124.654 122.820 -0.238 0.000 2.475 72 A HA -0.020 4.300 4.320 -0.000 0.000 0.239 72 A C 1.634 179.109 177.584 -0.181 0.000 1.087 72 A CA 0.014 51.884 52.037 -0.278 0.000 0.779 72 A CB -0.466 18.119 19.000 -0.691 0.000 1.036 72 A HN 0.710 nan 8.150 nan 0.000 0.506 73 E N 0.182 120.311 120.200 -0.118 0.000 2.097 73 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 73 E C 1.999 178.556 176.600 -0.071 0.000 1.000 73 E CA 1.821 58.178 56.400 -0.072 0.000 0.804 73 E CB -0.054 29.621 29.700 -0.041 0.000 0.740 73 E HN 0.864 nan 8.360 nan 0.000 0.454 74 S N -1.315 114.334 115.700 -0.085 0.000 2.527 74 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 74 S C 1.507 176.064 174.600 -0.072 0.000 0.985 74 S CA 0.673 58.837 58.200 -0.060 0.000 0.921 74 S CB 0.423 63.601 63.200 -0.038 0.000 0.772 74 S HN 0.432 nan 8.310 nan 0.000 0.529 75 G N 1.377 110.107 108.800 -0.115 0.000 2.153 75 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 75 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 75 G C 0.882 175.729 174.900 -0.087 0.000 0.994 75 G CA 0.739 45.778 45.100 -0.102 0.000 0.698 75 G HN 1.213 nan 8.290 nan 0.000 0.521 76 S N -0.634 114.999 115.700 -0.111 0.000 2.470 76 S HA 0.390 4.860 4.470 -0.000 0.000 0.225 76 S C 0.735 175.384 174.600 0.082 0.000 1.006 76 S CA 1.399 59.600 58.200 0.001 0.000 0.934 76 S CB -0.092 63.160 63.200 0.087 0.000 0.778 76 S HN 1.840 nan 8.310 nan 0.000 0.517 77 H N -2.062 117.012 119.070 0.007 0.000 2.887 77 H HA 0.639 5.195 4.556 -0.000 0.000 0.290 77 H C -1.698 173.637 175.328 0.012 0.000 1.429 77 H CA -1.303 54.754 56.048 0.015 0.000 1.137 77 H CB 0.178 29.957 29.762 0.028 0.000 1.824 77 H HN -0.110 nan 8.280 nan 0.000 0.520 78 Q N 0.645 120.560 119.800 0.192 0.000 2.282 78 Q HA 0.459 4.799 4.340 -0.000 0.000 0.260 78 Q C -0.807 175.321 176.000 0.213 0.000 0.964 78 Q CA -0.528 55.329 55.803 0.089 0.000 0.880 78 Q CB 2.487 31.241 28.738 0.027 0.000 1.286 78 Q HN 0.709 nan 8.270 nan 0.000 0.445 79 E N 1.180 121.442 120.200 0.104 0.000 2.299 79 E HA 0.513 4.863 4.350 -0.000 0.000 0.265 79 E C -1.171 175.495 176.600 0.110 0.000 0.911 79 E CA -0.706 55.818 56.400 0.206 0.000 0.789 79 E CB 1.604 31.413 29.700 0.183 0.000 1.246 79 E HN 0.357 nan 8.360 nan 0.000 0.427 80 Y N 0.666 121.081 120.300 0.193 0.000 2.393 80 Y HA 0.467 5.017 4.550 -0.000 0.000 0.341 80 Y C 0.124 176.112 175.900 0.147 0.000 0.988 80 Y CA -0.819 57.388 58.100 0.177 0.000 1.078 80 Y CB 1.372 39.982 38.460 0.250 0.000 1.203 80 Y HN 0.143 nan 8.280 nan 0.000 0.453 81 R N 2.673 123.301 120.500 0.214 0.000 2.744 81 R HA 0.493 4.833 4.340 -0.000 0.000 0.279 81 R C -1.272 175.067 176.300 0.065 0.000 0.977 81 R CA -1.204 54.965 56.100 0.116 0.000 0.906 81 R CB 2.300 32.639 30.300 0.064 0.000 1.197 81 R HN 0.692 nan 8.270 nan 0.000 0.463 82 L N 2.299 123.516 121.223 -0.010 0.000 2.455 82 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 82 L C 1.395 178.254 176.870 -0.018 0.000 1.174 82 L CA 0.167 54.971 54.840 -0.060 0.000 0.869 82 L CB 0.357 42.292 42.059 -0.207 0.000 1.130 82 L HN 0.750 nan 8.230 nan 0.000 0.474 83 T N -1.755 112.801 114.554 0.003 0.000 2.698 83 T HA 0.053 4.403 4.350 -0.000 0.000 0.295 83 T C 0.853 175.566 174.700 0.022 0.000 1.007 83 T CA -0.736 61.374 62.100 0.017 0.000 0.980 83 T CB 0.781 69.665 68.868 0.028 0.000 1.036 83 T HN 0.516 nan 8.240 nan 0.000 0.526 84 D N -0.147 120.271 120.400 0.031 0.000 2.123 84 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 84 D C 1.946 178.281 176.300 0.059 0.000 0.992 84 D CA 1.426 55.453 54.000 0.045 0.000 0.833 84 D CB -0.287 40.537 40.800 0.040 0.000 0.954 84 D HN 0.732 nan 8.370 nan 0.000 0.455 85 K N 0.456 120.888 120.400 0.053 0.000 2.032 85 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 85 K C 2.135 178.779 176.600 0.072 0.000 1.048 85 K CA 1.719 58.043 56.287 0.061 0.000 0.927 85 K CB -0.392 32.142 32.500 0.056 0.000 0.712 85 K HN 0.142 nan 8.250 nan 0.000 0.441 86 G N 0.808 109.639 108.800 0.052 0.000 2.418 86 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 86 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 86 G C 1.417 176.361 174.900 0.074 0.000 1.158 86 G CA 0.493 45.614 45.100 0.035 0.000 0.771 86 G HN 0.288 nan 8.290 nan 0.000 0.545 87 R N 0.515 121.065 120.500 0.084 0.000 2.152 87 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 87 R C 2.809 179.334 176.300 0.376 0.000 1.117 87 R CA 0.864 57.106 56.100 0.237 0.000 0.981 87 R CB -0.292 30.102 30.300 0.157 0.000 0.870 87 R HN 0.349 nan 8.270 nan 0.000 0.451 88 A N 0.981 123.939 122.820 0.229 0.000 2.172 88 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 88 A C 1.909 179.622 177.584 0.216 0.000 1.154 88 A CA 0.744 52.898 52.037 0.193 0.000 0.701 88 A CB -0.330 18.743 19.000 0.121 0.000 0.789 88 A HN 0.196 nan 8.150 nan 0.000 0.465 89 L N -1.783 119.613 121.223 0.289 0.000 2.622 89 L HA -0.044 4.296 4.340 -0.000 0.000 0.233 89 L C 2.067 179.107 176.870 0.283 0.000 1.156 89 L CA 0.105 55.105 54.840 0.268 0.000 0.866 89 L CB -0.408 41.821 42.059 0.282 0.000 0.980 89 L HN 0.472 nan 8.230 nan 0.000 0.448 90 F N 2.120 122.140 119.950 0.117 0.000 2.065 90 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 90 F C -0.392 175.326 175.800 -0.136 0.000 1.112 90 F CA 1.689 59.559 58.000 -0.216 0.000 1.212 90 F CB -1.397 37.391 39.000 -0.353 0.000 0.975 90 F HN 0.089 nan 8.300 nan 0.000 0.476 91 P HA -0.194 nan 4.420 nan 0.000 0.215 91 P C 2.368 179.555 177.300 -0.187 0.000 1.153 91 P CA 1.422 64.400 63.100 -0.203 0.000 0.853 91 P CB -0.143 31.522 31.700 -0.059 0.000 0.788 92 L N -1.033 120.132 121.223 -0.096 0.000 2.046 92 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 92 L C 2.194 179.006 176.870 -0.095 0.000 1.077 92 L CA 1.569 56.366 54.840 -0.072 0.000 0.747 92 L CB -0.833 41.215 42.059 -0.018 0.000 0.896 92 L HN -0.007 nan 8.230 nan 0.000 0.432 93 L N -0.492 120.664 121.223 -0.111 0.000 2.012 93 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 93 L C 2.367 179.110 176.870 -0.212 0.000 1.073 93 L CA 1.701 56.471 54.840 -0.117 0.000 0.748 93 L CB -0.562 41.457 42.059 -0.066 0.000 0.891 93 L HN 0.007 nan 8.230 nan 0.000 0.431 94 V N 0.110 119.778 119.914 -0.409 0.000 2.332 94 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 94 V C 2.795 178.788 176.094 -0.169 0.000 1.055 94 V CA 1.695 63.778 62.300 -0.362 0.000 1.038 94 V CB -1.464 30.036 31.823 -0.538 0.000 0.651 94 V HN 0.625 nan 8.190 nan 0.000 0.450 95 A N -0.151 122.588 122.820 -0.135 0.000 1.902 95 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 95 A C 2.187 179.787 177.584 0.026 0.000 1.181 95 A CA 1.840 53.849 52.037 -0.048 0.000 0.623 95 A CB -0.504 18.457 19.000 -0.065 0.000 0.818 95 A HN 0.504 nan 8.150 nan 0.000 0.443 96 I N -0.986 119.583 120.570 -0.000 0.000 2.179 96 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 96 I C 2.710 178.880 176.117 0.089 0.000 1.088 96 I CA 1.711 63.050 61.300 0.066 0.000 1.357 96 I CB -0.380 37.626 38.000 0.011 0.000 1.051 96 I HN 0.390 nan 8.210 nan 0.000 0.409 97 R N 1.008 121.513 120.500 0.009 0.000 2.096 97 R HA -0.259 4.081 4.340 -0.000 0.000 0.240 97 R C 2.258 178.568 176.300 0.017 0.000 1.139 97 R CA 2.001 58.094 56.100 -0.011 0.000 0.952 97 R CB -0.219 30.049 30.300 -0.055 0.000 0.854 97 R HN 0.461 nan 8.270 nan 0.000 0.436 98 Q N -1.276 118.550 119.800 0.045 0.000 2.172 98 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 98 Q C 1.663 177.770 176.000 0.179 0.000 0.964 98 Q CA 1.406 57.249 55.803 0.067 0.000 0.855 98 Q CB -0.163 28.609 28.738 0.056 0.000 0.918 98 Q HN 0.472 nan 8.270 nan 0.000 0.444 99 W N 0.825 122.166 121.300 0.069 0.000 2.418 99 W HA -0.013 4.647 4.660 0.000 0.000 0.292 99 W C 2.074 178.785 176.519 0.320 0.000 1.213 99 W CA 1.637 59.110 57.345 0.214 0.000 1.283 99 W CB -0.568 29.003 29.460 0.185 0.000 1.119 99 W HN 0.084 nan 8.180 nan 0.000 0.542 100 G N 0.111 109.021 108.800 0.184 0.000 2.421 100 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 100 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 100 G C 1.326 176.372 174.900 0.244 0.000 1.171 100 G CA 1.187 46.336 45.100 0.082 0.000 0.775 100 G HN 0.387 nan 8.290 nan 0.000 0.543 101 E N 0.299 120.522 120.200 0.039 0.000 2.085 101 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 101 E C 2.059 178.648 176.600 -0.019 0.000 0.994 101 E CA 1.164 57.480 56.400 -0.140 0.000 0.801 101 E CB -0.019 29.566 29.700 -0.192 0.000 0.743 101 E HN 0.279 nan 8.360 nan 0.000 0.453 102 D N -1.004 119.336 120.400 -0.100 0.000 2.194 102 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 102 D C 0.946 176.829 176.300 -0.695 0.000 0.964 102 D CA 1.097 54.858 54.000 -0.398 0.000 0.846 102 D CB 0.163 40.665 40.800 -0.496 0.000 0.962 102 D HN 0.257 nan 8.370 nan 0.000 0.490 103 Y N -2.286 117.932 120.300 -0.137 0.000 2.432 103 Y HA 0.268 4.818 4.550 -0.000 0.000 0.252 103 Y C 0.928 176.512 175.900 -0.526 0.000 1.097 103 Y CA -0.254 57.609 58.100 -0.395 0.000 1.250 103 Y CB 0.371 38.362 38.460 -0.782 0.000 1.245 103 Y HN -0.153 nan 8.280 nan 0.000 0.522 104 F N -1.450 118.395 119.950 -0.175 0.000 2.682 104 F HA 0.324 4.851 4.527 -0.000 0.000 0.308 104 F C -0.412 175.054 175.800 -0.557 0.000 1.093 104 F CA -0.343 57.442 58.000 -0.359 0.000 1.244 104 F CB 0.432 39.154 39.000 -0.463 0.000 1.052 104 F HN -0.261 nan 8.300 nan 0.000 0.573 105 F N 0.321 120.283 119.950 0.021 0.000 2.495 105 F HA 0.664 5.191 4.527 -0.000 0.000 0.327 105 F C 0.481 176.279 175.800 -0.003 0.000 1.103 105 F CA -1.499 56.520 58.000 0.032 0.000 0.949 105 F CB 0.936 39.991 39.000 0.092 0.000 1.142 105 F HN -0.191 nan 8.300 nan 0.000 0.457 106 A N 3.969 126.871 122.820 0.136 0.000 2.366 106 A HA 0.376 4.696 4.320 -0.000 0.000 0.249 106 A C -1.676 175.964 177.584 0.093 0.000 1.084 106 A CA -1.085 50.997 52.037 0.074 0.000 0.794 106 A CB -0.049 18.973 19.000 0.038 0.000 1.034 106 A HN 0.632 nan 8.150 nan 0.000 0.491 107 P HA -0.178 nan 4.420 nan 0.000 0.216 107 P C 0.593 177.910 177.300 0.028 0.000 1.150 107 P CA 1.737 64.855 63.100 0.029 0.000 0.843 107 P CB 0.006 31.712 31.700 0.009 0.000 0.787 108 D N -1.225 119.194 120.400 0.033 0.000 2.349 108 D HA -0.058 4.582 4.640 -0.000 0.000 0.224 108 D C 0.294 176.619 176.300 0.040 0.000 1.029 108 D CA 0.342 54.357 54.000 0.025 0.000 0.879 108 D CB -0.553 40.259 40.800 0.019 0.000 0.906 108 D HN 0.236 nan 8.370 nan 0.000 0.528 109 E N 0.254 120.505 120.200 0.085 0.000 2.283 109 E HA 0.398 4.748 4.350 -0.000 0.000 0.271 109 E C -0.091 176.540 176.600 0.052 0.000 1.031 109 E CA -0.546 55.930 56.400 0.127 0.000 0.868 109 E CB 1.381 31.259 29.700 0.297 0.000 1.094 109 E HN 0.203 nan 8.360 nan 0.000 0.401 110 S N 1.202 116.903 115.700 0.002 0.000 2.638 110 S HA 0.683 5.153 4.470 -0.000 0.000 0.302 110 S C -0.862 173.631 174.600 -0.179 0.000 1.096 110 S CA -0.891 57.201 58.200 -0.180 0.000 0.953 110 S CB 1.364 64.467 63.200 -0.161 0.000 1.107 110 S HN 0.691 nan 8.310 nan 0.000 0.503 111 H N -1.975 116.954 119.070 -0.236 0.000 2.990 111 H HA 0.688 5.244 4.556 -0.000 0.000 0.336 111 H C -0.230 174.994 175.328 -0.173 0.000 1.306 111 H CA -0.886 55.005 56.048 -0.262 0.000 1.118 111 H CB 0.236 29.622 29.762 -0.627 0.000 1.856 111 H HN 0.748 nan 8.280 nan 0.000 0.538 112 V N -0.460 119.490 119.914 0.061 0.000 3.287 112 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 112 V C -0.035 176.119 176.094 0.101 0.000 1.103 112 V CA -0.640 61.686 62.300 0.044 0.000 1.159 112 V CB 0.469 32.322 31.823 0.050 0.000 1.036 112 V HN 0.787 nan 8.190 nan 0.000 0.487 113 R N 1.707 122.233 120.500 0.043 0.000 2.750 113 R HA 0.646 4.986 4.340 -0.000 0.000 0.281 113 R C -1.061 175.261 176.300 0.037 0.000 0.972 113 R CA -0.996 55.131 56.100 0.046 0.000 0.912 113 R CB 1.690 31.994 30.300 0.006 0.000 1.187 113 R HN 0.840 nan 8.270 nan 0.000 0.464 114 L N 2.688 123.932 121.223 0.034 0.000 2.265 114 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 114 L C -0.413 176.478 176.870 0.036 0.000 1.058 114 L CA -0.424 54.441 54.840 0.041 0.000 0.809 114 L CB 1.232 43.310 42.059 0.033 0.000 1.179 114 L HN 0.488 nan 8.230 nan 0.000 0.429 115 V N 1.298 121.236 119.914 0.040 0.000 3.001 115 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 115 V C -0.249 175.867 176.094 0.037 0.000 1.099 115 V CA -0.986 61.332 62.300 0.030 0.000 0.989 115 V CB 1.704 33.538 31.823 0.019 0.000 1.040 115 V HN 0.774 nan 8.190 nan 0.000 0.434 116 E N 2.016 122.234 120.200 0.029 0.000 2.376 116 E HA 0.199 4.549 4.350 -0.000 0.000 0.266 116 E C 0.748 177.360 176.600 0.020 0.000 1.009 116 E CA -0.134 56.283 56.400 0.027 0.000 0.902 116 E CB 0.954 30.667 29.700 0.022 0.000 0.972 116 E HN 0.540 nan 8.360 nan 0.000 0.439 117 R N 1.977 122.487 120.500 0.017 0.000 2.094 117 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 117 R C -0.016 176.290 176.300 0.009 0.000 1.137 117 R CA 1.171 57.278 56.100 0.012 0.000 0.943 117 R CB -0.022 30.283 30.300 0.008 0.000 0.850 117 R HN 0.541 nan 8.270 nan 0.000 0.433 118 D N -0.025 120.380 120.400 0.008 0.000 2.479 118 D HA 0.198 4.838 4.640 -0.000 0.000 0.218 118 D C 0.005 176.310 176.300 0.007 0.000 1.131 118 D CA 0.082 54.086 54.000 0.007 0.000 0.916 118 D CB 1.572 42.375 40.800 0.006 0.000 1.022 118 D HN 0.061 nan 8.370 nan 0.000 0.515 119 S N -0.360 115.344 115.700 0.006 0.000 6.924 119 S HA 0.055 4.524 4.470 -0.000 0.000 0.057 119 S C 1.429 176.031 174.600 0.004 0.000 1.385 119 S CA -0.075 58.129 58.200 0.006 0.000 1.160 119 S CB -0.619 62.586 63.200 0.008 0.000 1.302 119 S HN 0.540 nan 8.310 nan 0.000 0.521 120 G N 1.839 110.642 108.800 0.006 0.000 2.184 120 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 120 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 120 G C -0.179 174.723 174.900 0.003 0.000 0.975 120 G CA 0.688 45.791 45.100 0.005 0.000 0.642 120 G HN 0.470 nan 8.290 nan 0.000 0.536 121 Q N 0.700 120.502 119.800 0.004 0.000 2.332 121 Q HA 0.346 4.686 4.340 -0.000 0.000 0.263 121 Q C -2.234 173.770 176.000 0.006 0.000 0.979 121 Q CA -1.695 54.110 55.803 0.003 0.000 0.885 121 Q CB 0.675 29.415 28.738 0.004 0.000 1.218 121 Q HN 0.245 nan 8.270 nan 0.000 0.405 122 P HA -0.035 nan 4.420 nan 0.000 0.265 122 P C -0.438 176.867 177.300 0.009 0.000 1.193 122 P CA -0.075 63.028 63.100 0.005 0.000 0.765 122 P CB 0.472 32.172 31.700 -0.001 0.000 0.823 123 V N 6.254 126.177 119.914 0.015 0.000 2.599 123 V HA 0.044 4.164 4.120 -0.000 0.000 0.300 123 V C -1.578 174.517 176.094 0.003 0.000 1.034 123 V CA -0.787 61.522 62.300 0.015 0.000 1.115 123 V CB -0.410 31.427 31.823 0.023 0.000 0.934 123 V HN 0.622 nan 8.190 nan 0.000 0.485 124 P HA 0.158 nan 4.420 nan 0.000 0.271 124 P C -0.109 177.187 177.300 -0.007 0.000 1.233 124 P CA -0.621 62.479 63.100 -0.000 0.000 0.789 124 P CB 0.393 32.095 31.700 0.003 0.000 0.951 125 R N 1.666 122.165 120.500 -0.002 0.000 2.502 125 R HA 0.044 4.384 4.340 -0.000 0.000 0.292 125 R C -0.157 176.139 176.300 -0.006 0.000 0.998 125 R CA -0.050 56.050 56.100 -0.000 0.000 1.056 125 R CB -0.397 29.909 30.300 0.011 0.000 0.939 125 R HN 0.460 nan 8.270 nan 0.000 0.411 126 L N 5.922 127.135 121.223 -0.017 0.000 2.515 126 L HA 0.044 4.384 4.340 -0.000 0.000 0.281 126 L C 0.300 177.164 176.870 -0.011 0.000 1.131 126 L CA 0.578 55.403 54.840 -0.026 0.000 0.905 126 L CB 0.588 42.615 42.059 -0.053 0.000 1.246 126 L HN 0.665 nan 8.230 nan 0.000 0.463 127 Q N 1.954 121.750 119.800 -0.005 0.000 2.257 127 Q HA 0.418 4.758 4.340 -0.000 0.000 0.262 127 Q C -0.697 175.301 176.000 -0.004 0.000 0.997 127 Q CA -0.857 54.946 55.803 0.000 0.000 0.873 127 Q CB 3.062 31.804 28.738 0.006 0.000 1.312 127 Q HN 0.337 nan 8.270 nan 0.000 0.450 128 V N 2.562 122.474 119.914 -0.004 0.000 2.530 128 V HA 0.259 4.379 4.120 -0.000 0.000 0.282 128 V C 0.036 176.128 176.094 -0.002 0.000 1.048 128 V CA 0.074 62.370 62.300 -0.007 0.000 0.997 128 V CB 0.683 32.500 31.823 -0.011 0.000 0.987 128 V HN 0.642 nan 8.190 nan 0.000 0.477 129 R N 2.477 122.975 120.500 -0.002 0.000 2.803 129 R HA 0.792 5.132 4.340 -0.000 0.000 0.276 129 R C -0.233 176.066 176.300 -0.000 0.000 0.978 129 R CA -0.492 55.608 56.100 0.000 0.000 0.939 129 R CB 2.005 32.306 30.300 0.002 0.000 1.179 129 R HN 0.824 nan 8.270 nan 0.000 0.472 130 A N 0.559 123.379 122.820 0.000 0.000 2.259 130 A HA 0.432 4.752 4.320 -0.000 0.000 0.278 130 A C 1.373 178.958 177.584 0.001 0.000 1.107 130 A CA 0.070 52.107 52.037 0.000 0.000 0.828 130 A CB -0.036 18.965 19.000 0.000 0.000 1.111 130 A HN 0.865 nan 8.150 nan 0.000 0.498 131 G N -0.004 108.797 108.800 0.001 0.000 2.475 131 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 131 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 131 G C 0.745 175.646 174.900 0.003 0.000 1.125 131 G CA 1.543 46.645 45.100 0.002 0.000 0.755 131 G HN 0.899 nan 8.290 nan 0.000 0.565 132 D N -0.768 119.633 120.400 0.002 0.000 2.363 132 D HA 0.220 4.860 4.640 -0.000 0.000 0.226 132 D C 1.774 178.076 176.300 0.003 0.000 1.020 132 D CA 0.942 54.943 54.000 0.003 0.000 0.892 132 D CB -0.522 40.279 40.800 0.002 0.000 0.900 132 D HN 0.581 nan 8.370 nan 0.000 0.531 133 G N -0.097 108.705 108.800 0.003 0.000 2.195 133 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 133 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 133 G C 0.407 175.309 174.900 0.004 0.000 0.984 133 G CA 0.376 45.479 45.100 0.004 0.000 0.633 133 G HN 0.871 nan 8.290 nan 0.000 0.525 134 S N 0.596 116.298 115.700 0.003 0.000 2.592 134 S HA 0.629 5.099 4.470 -0.000 0.000 0.271 134 S C -2.157 172.446 174.600 0.004 0.000 1.326 134 S CA -1.054 57.148 58.200 0.004 0.000 1.024 134 S CB 1.677 64.879 63.200 0.003 0.000 0.921 134 S HN 0.126 nan 8.310 nan 0.000 0.527 135 P HA 0.207 nan 4.420 nan 0.000 0.264 135 P C -0.989 176.314 177.300 0.004 0.000 1.193 135 P CA -0.166 62.938 63.100 0.005 0.000 0.763 135 P CB 0.236 31.940 31.700 0.008 0.000 0.810 136 L N 3.701 124.925 121.223 0.003 0.000 2.325 136 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 136 L C -0.384 176.487 176.870 0.001 0.000 1.004 136 L CA -0.749 54.091 54.840 0.001 0.000 0.823 136 L CB 1.081 43.139 42.059 -0.002 0.000 1.236 136 L HN 0.365 nan 8.230 nan 0.000 0.415 137 A N 3.753 126.574 122.820 0.002 0.000 2.286 137 A HA 0.680 5.000 4.320 -0.000 0.000 0.286 137 A C 1.245 178.827 177.584 -0.003 0.000 1.097 137 A CA 0.163 52.202 52.037 0.002 0.000 0.821 137 A CB 0.730 19.733 19.000 0.005 0.000 1.076 137 A HN 1.149 nan 8.150 nan 0.000 0.490 138 A N 0.522 123.339 122.820 -0.006 0.000 1.908 138 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 138 A C 1.812 179.389 177.584 -0.012 0.000 1.181 138 A CA 1.864 53.894 52.037 -0.013 0.000 0.627 138 A CB -0.556 18.433 19.000 -0.018 0.000 0.818 138 A HN 0.919 nan 8.150 nan 0.000 0.445 139 E N 0.092 120.288 120.200 -0.008 0.000 2.338 139 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 139 E C -0.006 176.590 176.600 -0.006 0.000 1.007 139 E CA 1.240 57.636 56.400 -0.007 0.000 0.849 139 E CB -0.500 29.197 29.700 -0.004 0.000 0.774 139 E HN 0.536 nan 8.360 nan 0.000 0.506 140 D N 1.708 122.105 120.400 -0.005 0.000 2.319 140 D HA 0.032 4.672 4.640 -0.000 0.000 0.230 140 D C 0.430 176.726 176.300 -0.007 0.000 1.094 140 D CA 0.572 54.569 54.000 -0.005 0.000 0.856 140 D CB 0.408 41.207 40.800 -0.003 0.000 0.915 140 D HN 0.347 nan 8.370 nan 0.000 0.517 141 T N -1.771 112.778 114.554 -0.009 0.000 2.926 141 T HA 0.744 5.094 4.350 -0.000 0.000 0.289 141 T C -0.088 174.605 174.700 -0.013 0.000 1.054 141 T CA -1.034 61.059 62.100 -0.011 0.000 1.015 141 T CB 2.979 71.839 68.868 -0.014 0.000 1.167 141 T HN 0.146 nan 8.240 nan 0.000 0.526 142 R N -0.488 120.004 120.500 -0.013 0.000 2.734 142 R HA 0.709 5.049 4.340 -0.000 0.000 0.271 142 R C -1.994 174.297 176.300 -0.016 0.000 1.021 142 R CA -1.101 54.991 56.100 -0.014 0.000 0.893 142 R CB 1.355 31.648 30.300 -0.012 0.000 1.244 142 R HN 0.453 nan 8.270 nan 0.000 0.464 143 V N 1.610 121.514 119.914 -0.017 0.000 2.407 143 V HA 0.383 4.503 4.120 -0.000 0.000 0.278 143 V C -0.196 175.889 176.094 -0.015 0.000 1.037 143 V CA -0.360 61.929 62.300 -0.018 0.000 0.900 143 V CB 1.301 33.111 31.823 -0.023 0.000 0.983 143 V HN 0.792 nan 8.190 nan 0.000 0.459 144 S N 6.130 121.823 115.700 -0.013 0.000 2.472 144 S HA 0.586 5.056 4.470 -0.000 0.000 0.303 144 S C 0.058 174.652 174.600 -0.010 0.000 1.099 144 S CA -0.870 57.323 58.200 -0.010 0.000 1.077 144 S CB 1.170 64.365 63.200 -0.008 0.000 1.031 144 S HN 0.640 nan 8.310 nan 0.000 0.487 145 R N 0.000 120.495 120.500 -0.009 0.000 2.786 145 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 145 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 145 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535