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 2p10_1_B DATA FIRST_RESID 9 DATA SEQUENCE RPTRSELVDR FQKKIRAGEP IIGGGAGTGL SAKSEEAGDI DLIVIYNSGR DATA SEQUENCE YRXAGRGSLA GLLAYGNANQ IVVDXAREVL PVVRHTPVLA GVNGTDPFXV DATA SEQUENCE XSTFLRELKE IGFAGVQNFP TVGLIDGLFR QNLEETGXSY AQEVEXIAEA DATA SEQUENCE HKLDLLTTPY VFSPEDAVAX AKAGADILVC HXGLTXXXXX XXXXGKSXDD DATA SEQUENCE CVSLINECIE AARTIRDDII ILSHGGPIAN PEDARFILDS CQGCHGFYGA DATA SEQUENCE SSXERLPAEE AIRSQTLAFK AIRRQPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.290 176.300 -0.016 0.000 0.893 9 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 9 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 10 P HA 0.291 nan 4.420 nan 0.000 0.275 10 P C 0.076 177.357 177.300 -0.032 0.000 1.228 10 P CA -0.262 62.819 63.100 -0.031 0.000 0.786 10 P CB 0.881 32.556 31.700 -0.042 0.000 0.927 11 T N -1.401 113.131 114.554 -0.037 0.000 2.754 11 T HA 0.181 4.531 4.350 0.000 0.000 0.286 11 T C 1.322 175.999 174.700 -0.038 0.000 0.997 11 T CA -0.572 61.509 62.100 -0.032 0.000 0.982 11 T CB 1.169 70.018 68.868 -0.032 0.000 1.027 11 T HN 0.464 nan 8.240 nan 0.000 0.529 12 R N 0.112 120.598 120.500 -0.024 0.000 2.083 12 R HA -0.113 4.227 4.340 0.000 0.000 0.237 12 R C 2.551 178.833 176.300 -0.030 0.000 1.137 12 R CA 1.926 58.019 56.100 -0.012 0.000 0.951 12 R CB -0.776 29.529 30.300 0.009 0.000 0.851 12 R HN 0.744 nan 8.270 nan 0.000 0.434 13 S N 0.667 116.350 115.700 -0.028 0.000 2.368 13 S HA -0.137 4.334 4.470 0.000 0.000 0.225 13 S C 1.612 176.170 174.600 -0.071 0.000 1.030 13 S CA 1.429 59.610 58.200 -0.033 0.000 0.999 13 S CB -0.168 63.019 63.200 -0.022 0.000 0.844 13 S HN 0.445 nan 8.310 nan 0.000 0.459 14 E N 0.945 121.098 120.200 -0.079 0.000 2.118 14 E HA -0.117 4.234 4.350 0.000 0.000 0.195 14 E C 1.944 178.429 176.600 -0.191 0.000 0.992 14 E CA 0.957 57.294 56.400 -0.105 0.000 0.804 14 E CB -0.284 29.367 29.700 -0.082 0.000 0.741 14 E HN 0.440 nan 8.360 nan 0.000 0.458 15 L N 0.121 121.201 121.223 -0.238 0.000 2.072 15 L HA -0.141 4.199 4.340 0.000 0.000 0.205 15 L C 2.429 178.852 176.870 -0.746 0.000 1.079 15 L CA 0.576 55.118 54.840 -0.496 0.000 0.752 15 L CB -0.348 41.504 42.059 -0.345 0.000 0.906 15 L HN 0.048 nan 8.230 nan 0.000 0.436 16 V N -0.139 119.587 119.914 -0.314 0.000 2.343 16 V HA -0.286 3.834 4.120 0.000 0.000 0.247 16 V C 2.144 178.173 176.094 -0.109 0.000 1.051 16 V CA 1.842 64.075 62.300 -0.112 0.000 1.036 16 V CB -0.556 31.282 31.823 0.025 0.000 0.654 16 V HN 0.427 nan 8.190 nan 0.000 0.451 17 D N -0.193 120.133 120.400 -0.124 0.000 2.123 17 D HA -0.201 4.439 4.640 0.000 0.000 0.196 17 D C 2.271 178.511 176.300 -0.099 0.000 0.992 17 D CA 1.452 55.402 54.000 -0.082 0.000 0.833 17 D CB -0.324 40.431 40.800 -0.075 0.000 0.954 17 D HN 0.339 nan 8.370 nan 0.000 0.455 18 R N -0.253 120.121 120.500 -0.209 0.000 2.096 18 R HA -0.171 4.169 4.340 0.000 0.000 0.240 18 R C 2.292 178.564 176.300 -0.045 0.000 1.139 18 R CA 1.285 57.273 56.100 -0.187 0.000 0.952 18 R CB -0.264 29.833 30.300 -0.338 0.000 0.854 18 R HN 0.102 nan 8.270 nan 0.000 0.436 19 F N 1.071 121.024 119.950 0.005 0.000 2.102 19 F HA -0.147 4.380 4.527 0.000 0.000 0.298 19 F C 2.643 178.433 175.800 -0.016 0.000 1.105 19 F CA 0.934 58.935 58.000 0.003 0.000 1.239 19 F CB -0.965 38.042 39.000 0.011 0.000 0.991 19 F HN 0.041 nan 8.300 nan 0.000 0.474 20 Q N 0.529 120.420 119.800 0.151 0.000 2.170 20 Q HA -0.179 4.162 4.340 0.000 0.000 0.203 20 Q C 2.302 178.314 176.000 0.020 0.000 0.976 20 Q CA 0.938 56.774 55.803 0.056 0.000 0.858 20 Q CB -0.456 28.301 28.738 0.031 0.000 0.907 20 Q HN 0.390 nan 8.270 nan 0.000 0.433 21 K N 1.458 121.873 120.400 0.025 0.000 2.025 21 K HA -0.121 4.200 4.320 0.000 0.000 0.207 21 K C 1.919 178.531 176.600 0.020 0.000 1.049 21 K CA 0.998 57.292 56.287 0.011 0.000 0.933 21 K CB 0.061 32.563 32.500 0.003 0.000 0.714 21 K HN 0.062 nan 8.250 nan 0.000 0.438 22 K N 0.588 121.018 120.400 0.051 0.000 2.009 22 K HA -0.125 4.195 4.320 0.000 0.000 0.210 22 K C 2.283 178.892 176.600 0.014 0.000 1.049 22 K CA 1.679 57.997 56.287 0.052 0.000 0.929 22 K CB -0.261 32.300 32.500 0.101 0.000 0.714 22 K HN 0.176 nan 8.250 nan 0.000 0.440 23 I N 0.588 121.151 120.570 -0.012 0.000 2.194 23 I HA -0.321 3.849 4.170 0.000 0.000 0.246 23 I C 2.447 178.494 176.117 -0.116 0.000 1.093 23 I CA 1.320 62.550 61.300 -0.117 0.000 1.355 23 I CB -0.262 37.600 38.000 -0.229 0.000 1.046 23 I HN 0.177 nan 8.210 nan 0.000 0.413 24 R N 0.485 120.943 120.500 -0.070 0.000 2.152 24 R HA -0.069 4.271 4.340 0.000 0.000 0.232 24 R C 2.034 178.320 176.300 -0.024 0.000 1.117 24 R CA 1.177 57.249 56.100 -0.046 0.000 0.981 24 R CB -0.194 30.089 30.300 -0.028 0.000 0.870 24 R HN 0.351 nan 8.270 nan 0.000 0.451 25 A N -0.210 122.602 122.820 -0.013 0.000 2.251 25 A HA 0.209 4.530 4.320 0.000 0.000 0.209 25 A C 1.257 178.843 177.584 0.004 0.000 1.187 25 A CA 0.661 52.698 52.037 -0.001 0.000 0.823 25 A CB 0.009 19.013 19.000 0.007 0.000 0.846 25 A HN 0.411 nan 8.150 nan 0.000 0.486 26 G N -0.369 108.429 108.800 -0.002 0.000 2.153 26 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 26 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 26 G C -0.228 174.689 174.900 0.029 0.000 0.994 26 G CA 0.417 45.526 45.100 0.016 0.000 0.698 26 G HN 0.656 nan 8.290 nan 0.000 0.521 27 E N 1.415 121.630 120.200 0.026 0.000 2.175 27 E HA 0.425 4.775 4.350 0.000 0.000 0.278 27 E C -2.135 174.496 176.600 0.052 0.000 0.969 27 E CA -1.946 54.477 56.400 0.039 0.000 0.796 27 E CB 1.847 31.570 29.700 0.039 0.000 1.104 27 E HN 0.242 nan 8.360 nan 0.000 0.395 28 P HA 0.131 nan 4.420 nan 0.000 0.274 28 P C -0.507 176.830 177.300 0.063 0.000 1.231 28 P CA -0.344 62.806 63.100 0.084 0.000 0.790 28 P CB 0.853 32.605 31.700 0.087 0.000 0.951 29 I N 3.135 123.732 120.570 0.045 0.000 2.325 29 I HA 0.220 4.390 4.170 0.000 0.000 0.291 29 I C 0.545 176.664 176.117 0.003 0.000 1.019 29 I CA -0.693 60.589 61.300 -0.030 0.000 1.302 29 I CB 0.049 37.944 38.000 -0.176 0.000 1.401 29 I HN 0.181 nan 8.210 nan 0.000 0.485 30 I N 5.689 126.266 120.570 0.012 0.000 2.339 30 I HA 0.452 4.622 4.170 0.000 0.000 0.290 30 I C 0.721 176.836 176.117 -0.004 0.000 0.994 30 I CA -0.403 60.929 61.300 0.054 0.000 1.191 30 I CB 1.116 39.168 38.000 0.087 0.000 1.343 30 I HN 0.554 nan 8.210 nan 0.000 0.458 31 G N 3.777 112.568 108.800 -0.014 0.000 2.388 31 G HA2 0.717 4.677 3.960 0.000 0.000 0.330 31 G HA3 0.717 4.677 3.960 0.000 0.000 0.330 31 G C -0.449 174.339 174.900 -0.186 0.000 1.142 31 G CA -0.621 44.487 45.100 0.013 0.000 0.908 31 G HN 0.778 nan 8.290 nan 0.000 0.473 32 G N -0.588 108.105 108.800 -0.177 0.000 2.571 32 G HA2 0.656 4.617 3.960 0.000 0.000 0.304 32 G HA3 0.656 4.617 3.960 0.000 0.000 0.304 32 G C -0.183 174.539 174.900 -0.295 0.000 1.314 32 G CA -0.254 44.634 45.100 -0.353 0.000 0.975 32 G HN 0.854 nan 8.290 nan 0.000 0.485 33 G N -0.665 107.877 108.800 -0.431 0.000 2.377 33 G HA2 0.716 4.676 3.960 0.000 0.000 0.299 33 G HA3 0.716 4.676 3.960 0.000 0.000 0.299 33 G C -0.246 174.527 174.900 -0.213 0.000 1.150 33 G CA 0.236 45.187 45.100 -0.248 0.000 0.847 33 G HN 1.214 nan 8.290 nan 0.000 0.501 34 A N 1.049 123.742 122.820 -0.211 0.000 2.371 34 A HA 0.753 5.074 4.320 0.000 0.000 0.311 34 A C 0.701 178.191 177.584 -0.157 0.000 1.068 34 A CA -0.059 51.892 52.037 -0.142 0.000 0.744 34 A CB 1.946 20.895 19.000 -0.084 0.000 1.239 34 A HN 1.296 nan 8.150 nan 0.000 0.435 35 G N 0.351 109.092 108.800 -0.099 0.000 3.062 35 G HA2 0.422 4.382 3.960 0.000 0.000 0.228 35 G HA3 0.422 4.382 3.960 0.000 0.000 0.228 35 G C 0.458 175.347 174.900 -0.018 0.000 1.094 35 G CA 0.899 45.960 45.100 -0.066 0.000 0.782 35 G HN 1.326 nan 8.290 nan 0.000 0.541 36 T N -4.395 110.149 114.554 -0.017 0.000 2.864 36 T HA 0.541 4.892 4.350 0.000 0.000 0.299 36 T C 1.320 176.014 174.700 -0.009 0.000 1.166 36 T CA 0.388 62.488 62.100 -0.001 0.000 1.007 36 T CB 1.504 70.376 68.868 0.006 0.000 1.219 36 T HN 0.111 nan 8.240 nan 0.000 0.506 37 G N 0.221 109.018 108.800 -0.005 0.000 2.422 37 G HA2 -0.063 3.897 3.960 0.000 0.000 0.218 37 G HA3 -0.063 3.897 3.960 0.000 0.000 0.218 37 G C 1.244 176.135 174.900 -0.015 0.000 1.146 37 G CA 0.854 45.946 45.100 -0.013 0.000 0.769 37 G HN 0.660 nan 8.290 nan 0.000 0.547 38 L N 1.315 122.533 121.223 -0.008 0.000 2.017 38 L HA -0.046 4.294 4.340 0.000 0.000 0.208 38 L C 3.023 179.887 176.870 -0.011 0.000 1.073 38 L CA 2.295 57.131 54.840 -0.006 0.000 0.745 38 L CB -0.663 41.397 42.059 0.001 0.000 0.894 38 L HN 0.193 nan 8.230 nan 0.000 0.432 39 S N -0.074 115.618 115.700 -0.014 0.000 2.359 39 S HA -0.279 4.191 4.470 0.000 0.000 0.223 39 S C 2.103 176.685 174.600 -0.030 0.000 1.039 39 S CA 1.396 59.583 58.200 -0.022 0.000 1.042 39 S CB -0.885 62.297 63.200 -0.030 0.000 0.915 39 S HN 0.674 nan 8.310 nan 0.000 0.439 40 A N 1.573 124.372 122.820 -0.034 0.000 1.883 40 A HA -0.174 4.146 4.320 0.000 0.000 0.217 40 A C 2.074 179.631 177.584 -0.045 0.000 1.186 40 A CA 1.937 53.950 52.037 -0.041 0.000 0.624 40 A CB -0.604 18.372 19.000 -0.039 0.000 0.822 40 A HN 0.468 nan 8.150 nan 0.000 0.444 41 K N -0.261 120.116 120.400 -0.039 0.000 2.063 41 K HA -0.125 4.196 4.320 0.000 0.000 0.208 41 K C 2.211 178.795 176.600 -0.026 0.000 1.048 41 K CA 1.657 57.921 56.287 -0.038 0.000 0.928 41 K CB -0.155 32.331 32.500 -0.025 0.000 0.713 41 K HN 0.484 nan 8.250 nan 0.000 0.442 42 S N 0.850 116.539 115.700 -0.017 0.000 2.387 42 S HA -0.098 4.372 4.470 0.000 0.000 0.226 42 S C 1.575 176.170 174.600 -0.008 0.000 1.026 42 S CA 1.070 59.266 58.200 -0.007 0.000 0.972 42 S CB -0.113 63.085 63.200 -0.004 0.000 0.814 42 S HN 0.380 nan 8.310 nan 0.000 0.477 43 E N 1.137 121.326 120.200 -0.019 0.000 2.047 43 E HA -0.193 4.158 4.350 0.000 0.000 0.191 43 E C 2.160 178.753 176.600 -0.012 0.000 0.987 43 E CA 1.082 57.471 56.400 -0.017 0.000 0.799 43 E CB -0.119 29.562 29.700 -0.032 0.000 0.752 43 E HN 0.604 nan 8.360 nan 0.000 0.449 44 E N 0.828 121.005 120.200 -0.037 0.000 2.118 44 E HA -0.208 4.142 4.350 0.000 0.000 0.195 44 E C 1.940 178.544 176.600 0.007 0.000 0.992 44 E CA 1.075 57.437 56.400 -0.063 0.000 0.804 44 E CB -0.078 29.514 29.700 -0.180 0.000 0.741 44 E HN 0.225 nan 8.360 nan 0.000 0.458 45 A N 0.397 123.225 122.820 0.012 0.000 2.070 45 A HA -0.043 4.277 4.320 0.000 0.000 0.220 45 A C 2.139 179.751 177.584 0.046 0.000 1.159 45 A CA 1.357 53.419 52.037 0.040 0.000 0.656 45 A CB -0.579 18.436 19.000 0.025 0.000 0.800 45 A HN 0.386 nan 8.150 nan 0.000 0.453 46 G N -1.274 107.549 108.800 0.037 0.000 3.371 46 G HA2 0.345 4.305 3.960 0.000 0.000 0.248 46 G HA3 0.345 4.305 3.960 0.000 0.000 0.248 46 G C -0.167 174.765 174.900 0.054 0.000 1.161 46 G CA 0.500 45.623 45.100 0.039 0.000 0.796 46 G HN 0.320 nan 8.290 nan 0.000 0.539 47 D N -0.397 120.051 120.400 0.080 0.000 2.751 47 D HA -0.184 4.457 4.640 0.000 0.000 0.233 47 D C 0.675 177.027 176.300 0.088 0.000 1.149 47 D CA 0.482 54.546 54.000 0.108 0.000 0.682 47 D CB -1.423 39.434 40.800 0.095 0.000 1.068 47 D HN 0.466 nan 8.370 nan 0.000 0.429 48 I N 0.485 121.093 120.570 0.063 0.000 2.948 48 I HA -0.140 4.030 4.170 0.000 0.000 0.290 48 I C 1.572 177.738 176.117 0.082 0.000 1.226 48 I CA 0.517 61.849 61.300 0.053 0.000 1.413 48 I CB 0.562 38.575 38.000 0.022 0.000 1.352 48 I HN -0.069 nan 8.210 nan 0.000 0.597 49 D N 5.164 125.612 120.400 0.079 0.000 2.240 49 D HA 0.081 4.721 4.640 0.000 0.000 0.206 49 D C -0.297 176.107 176.300 0.174 0.000 0.963 49 D CA 0.924 55.012 54.000 0.146 0.000 0.863 49 D CB 0.281 41.118 40.800 0.061 0.000 0.973 49 D HN 0.279 nan 8.370 nan 0.000 0.501 50 L N -2.005 119.265 121.223 0.078 0.000 2.582 50 L HA 0.524 4.864 4.340 0.000 0.000 0.257 50 L C -1.377 175.532 176.870 0.064 0.000 0.974 50 L CA -1.005 53.893 54.840 0.097 0.000 0.851 50 L CB 1.789 43.908 42.059 0.099 0.000 1.424 50 L HN -0.294 nan 8.230 nan 0.000 0.412 51 I N 1.669 122.281 120.570 0.069 0.000 2.509 51 I HA 0.741 4.911 4.170 0.000 0.000 0.293 51 I C -0.954 175.213 176.117 0.083 0.000 1.020 51 I CA -1.136 60.194 61.300 0.050 0.000 1.088 51 I CB 2.255 40.264 38.000 0.014 0.000 1.267 51 I HN 0.421 nan 8.210 nan 0.000 0.430 52 V N 6.459 126.424 119.914 0.085 0.000 2.487 52 V HA 0.508 4.628 4.120 0.000 0.000 0.298 52 V C -0.178 175.858 176.094 -0.096 0.000 1.028 52 V CA -0.636 61.712 62.300 0.080 0.000 0.860 52 V CB 2.013 33.935 31.823 0.165 0.000 0.991 52 V HN 0.590 nan 8.190 nan 0.000 0.427 53 I N 3.678 124.220 120.570 -0.046 0.000 2.530 53 I HA 0.959 5.129 4.170 0.000 0.000 0.297 53 I C -0.936 175.138 176.117 -0.072 0.000 1.011 53 I CA -0.571 60.630 61.300 -0.166 0.000 1.107 53 I CB 2.096 40.115 38.000 0.032 0.000 1.285 53 I HN 0.757 nan 8.210 nan 0.000 0.436 54 Y N 2.679 123.005 120.300 0.043 0.000 2.818 54 Y HA 0.375 4.926 4.550 0.000 0.000 0.341 54 Y C 0.379 176.286 175.900 0.011 0.000 1.283 54 Y CA -1.049 57.089 58.100 0.063 0.000 1.075 54 Y CB -0.289 38.269 38.460 0.163 0.000 1.370 54 Y HN 0.596 nan 8.280 nan 0.000 0.448 55 N N 0.240 119.093 118.700 0.256 0.000 2.094 55 N HA -0.192 4.549 4.740 0.000 0.000 0.191 55 N C 1.280 176.656 175.510 -0.223 0.000 1.023 55 N CA 2.262 55.225 53.050 -0.144 0.000 0.857 55 N CB -0.974 37.335 38.487 -0.296 0.000 1.013 55 N HN 0.606 nan 8.380 nan 0.000 0.426 56 S N 0.033 115.891 115.700 0.262 0.000 2.400 56 S HA -0.025 4.446 4.470 0.000 0.000 0.232 56 S C 1.921 176.634 174.600 0.188 0.000 1.025 56 S CA 1.213 59.607 58.200 0.323 0.000 0.993 56 S CB -0.925 62.571 63.200 0.493 0.000 0.808 56 S HN 0.754 nan 8.310 nan 0.000 0.478 57 G N 1.431 110.260 108.800 0.048 0.000 2.414 57 G HA2 -0.229 3.732 3.960 0.000 0.000 0.215 57 G HA3 -0.229 3.732 3.960 0.000 0.000 0.215 57 G C 1.316 176.216 174.900 0.001 0.000 1.188 57 G CA 0.813 45.865 45.100 -0.080 0.000 0.783 57 G HN 0.462 nan 8.290 nan 0.000 0.537 58 R N -0.927 119.565 120.500 -0.012 0.000 2.096 58 R HA -0.160 4.180 4.340 0.000 0.000 0.240 58 R C 2.360 178.787 176.300 0.211 0.000 1.139 58 R CA 1.687 57.821 56.100 0.057 0.000 0.952 58 R CB -0.479 29.831 30.300 0.017 0.000 0.854 58 R HN 0.388 nan 8.270 nan 0.000 0.436 59 Y N 0.557 120.931 120.300 0.123 0.000 2.181 59 Y HA -0.018 4.533 4.550 0.001 0.000 0.288 59 Y C 1.464 177.422 175.900 0.097 0.000 1.146 59 Y CA 0.615 58.787 58.100 0.120 0.000 1.164 59 Y CB -0.783 37.778 38.460 0.168 0.000 0.982 59 Y HN 0.029 nan 8.280 nan 0.000 0.515 63 G N -0.388 108.452 108.800 0.066 0.000 2.157 63 G HA2 -0.212 3.749 3.960 0.000 0.000 0.248 63 G HA3 -0.212 3.749 3.960 0.000 0.000 0.248 63 G C 0.196 175.123 174.900 0.046 0.000 0.979 63 G CA 0.497 45.625 45.100 0.048 0.000 0.650 63 G HN 0.631 nan 8.290 nan 0.000 0.529 64 R N 0.324 120.863 120.500 0.065 0.000 2.606 64 R HA 0.714 5.054 4.340 0.000 0.000 0.249 64 R C 0.946 177.312 176.300 0.109 0.000 1.127 64 R CA -0.253 55.880 56.100 0.055 0.000 1.133 64 R CB -0.381 29.924 30.300 0.009 0.000 1.243 64 R HN 0.455 nan 8.270 nan 0.000 0.558 65 G N -0.426 108.443 108.800 0.114 0.000 2.476 65 G HA2 0.193 4.154 3.960 0.000 0.000 0.269 65 G HA3 0.193 4.154 3.960 0.000 0.000 0.269 65 G C 0.534 175.564 174.900 0.218 0.000 1.195 65 G CA -0.459 44.728 45.100 0.146 0.000 0.843 65 G HN 0.434 nan 8.290 nan 0.000 0.545 66 S N 0.872 116.704 115.700 0.219 0.000 2.374 66 S HA -0.147 4.324 4.470 0.000 0.000 0.227 66 S C 2.221 177.019 174.600 0.330 0.000 1.037 66 S CA 1.009 59.375 58.200 0.277 0.000 1.024 66 S CB -0.259 63.094 63.200 0.254 0.000 0.861 66 S HN 0.463 nan 8.310 nan 0.000 0.456 67 L N 1.006 122.388 121.223 0.265 0.000 2.552 67 L HA 0.085 4.425 4.340 0.000 0.000 0.227 67 L C 2.516 179.544 176.870 0.264 0.000 1.146 67 L CA 0.363 55.346 54.840 0.238 0.000 0.858 67 L CB -0.672 41.484 42.059 0.162 0.000 0.969 67 L HN 0.300 nan 8.230 nan 0.000 0.451 68 A N 0.811 123.842 122.820 0.351 0.000 1.978 68 A HA -0.164 4.156 4.320 0.000 0.000 0.220 68 A C 2.342 180.260 177.584 0.557 0.000 1.170 68 A CA 1.711 54.042 52.037 0.491 0.000 0.636 68 A CB -0.972 18.267 19.000 0.399 0.000 0.810 68 A HN 0.442 nan 8.150 nan 0.000 0.448 69 G N -1.206 107.924 108.800 0.550 0.000 2.559 69 G HA2 0.071 4.031 3.960 0.000 0.000 0.216 69 G HA3 0.071 4.031 3.960 0.000 0.000 0.216 69 G C 1.127 176.115 174.900 0.147 0.000 1.126 69 G CA 0.876 46.223 45.100 0.412 0.000 0.778 69 G HN 0.403 nan 8.290 nan 0.000 0.543 70 L N -0.465 120.801 121.223 0.071 0.000 2.513 70 L HA 0.424 4.764 4.340 0.000 0.000 0.222 70 L C 1.173 177.983 176.870 -0.099 0.000 1.096 70 L CA 0.394 55.191 54.840 -0.072 0.000 0.857 70 L CB 0.063 42.081 42.059 -0.068 0.000 1.026 70 L HN 0.087 nan 8.230 nan 0.000 0.469 71 L N -1.855 119.253 121.223 -0.191 0.000 2.421 71 L HA 0.559 4.899 4.340 0.000 0.000 0.267 71 L C 0.741 177.312 176.870 -0.497 0.000 1.036 71 L CA -0.855 53.731 54.840 -0.423 0.000 0.829 71 L CB 0.757 42.377 42.059 -0.732 0.000 1.437 71 L HN -0.192 nan 8.230 nan 0.000 0.488 72 A N -0.373 122.145 122.820 -0.504 0.000 3.074 72 A HA 0.177 4.497 4.320 0.000 0.000 0.251 72 A C -0.169 177.391 177.584 -0.040 0.000 1.695 72 A CA 0.079 51.997 52.037 -0.198 0.000 1.343 72 A CB -1.027 17.927 19.000 -0.077 0.000 1.078 72 A HN 0.597 nan 8.150 nan 0.000 0.644 73 Y N -0.797 119.548 120.300 0.075 0.000 2.481 73 Y HA 0.448 4.999 4.550 0.001 0.000 0.247 73 Y C 1.224 177.189 175.900 0.108 0.000 1.151 73 Y CA -0.591 57.537 58.100 0.047 0.000 1.238 73 Y CB 0.244 38.685 38.460 -0.031 0.000 1.179 73 Y HN 0.493 nan 8.280 nan 0.000 0.524 74 G N -0.090 108.865 108.800 0.258 0.000 2.387 74 G HA2 0.164 4.124 3.960 0.000 0.000 0.294 74 G HA3 0.164 4.124 3.960 0.000 0.000 0.294 74 G C -1.914 173.075 174.900 0.148 0.000 1.509 74 G CA -1.133 44.106 45.100 0.233 0.000 0.806 74 G HN -0.091 nan 8.290 nan 0.000 0.546 75 N N 0.523 119.285 118.700 0.103 0.000 2.437 75 N HA 0.501 5.241 4.740 0.000 0.000 0.243 75 N C 1.363 176.911 175.510 0.062 0.000 1.041 75 N CA 0.391 53.476 53.050 0.059 0.000 0.940 75 N CB 1.401 39.899 38.487 0.018 0.000 1.133 75 N HN 0.774 nan 8.380 nan 0.000 0.506 76 A N 4.471 127.323 122.820 0.055 0.000 1.903 76 A HA -0.240 4.080 4.320 0.000 0.000 0.219 76 A C 1.889 179.520 177.584 0.078 0.000 1.191 76 A CA 1.535 53.608 52.037 0.060 0.000 0.638 76 A CB -0.430 18.591 19.000 0.035 0.000 0.823 76 A HN 0.745 nan 8.150 nan 0.000 0.451 77 N N -0.996 117.723 118.700 0.032 0.000 2.188 77 N HA -0.137 4.603 4.740 0.000 0.000 0.184 77 N C 1.888 177.451 175.510 0.088 0.000 1.018 77 N CA 1.552 54.625 53.050 0.037 0.000 0.858 77 N CB -0.352 37.948 38.487 -0.311 0.000 0.989 77 N HN 0.610 nan 8.380 nan 0.000 0.426 78 Q N 1.050 120.867 119.800 0.029 0.000 2.119 78 Q HA 0.114 4.454 4.340 0.000 0.000 0.201 78 Q C 1.965 178.032 176.000 0.112 0.000 0.972 78 Q CA 0.947 56.791 55.803 0.069 0.000 0.847 78 Q CB -0.296 28.462 28.738 0.033 0.000 0.903 78 Q HN 0.375 nan 8.270 nan 0.000 0.433 79 I N -0.822 119.810 120.570 0.104 0.000 2.226 79 I HA -0.242 3.928 4.170 0.000 0.000 0.245 79 I C 2.177 178.371 176.117 0.129 0.000 1.100 79 I CA 0.955 62.317 61.300 0.104 0.000 1.374 79 I CB -0.346 37.697 38.000 0.072 0.000 1.057 79 I HN 0.116 nan 8.210 nan 0.000 0.413 80 V N 0.273 120.281 119.914 0.157 0.000 2.427 80 V HA -0.192 3.928 4.120 0.000 0.000 0.248 80 V C 2.387 178.623 176.094 0.235 0.000 1.051 80 V CA 1.582 63.986 62.300 0.175 0.000 1.048 80 V CB 0.144 32.047 31.823 0.134 0.000 0.666 80 V HN 0.211 nan 8.190 nan 0.000 0.456 81 V N 0.253 120.317 119.914 0.251 0.000 2.332 81 V HA -0.170 3.950 4.120 0.000 0.000 0.248 81 V C 1.321 177.532 176.094 0.196 0.000 1.055 81 V CA 1.675 64.133 62.300 0.264 0.000 1.038 81 V CB -0.744 31.239 31.823 0.267 0.000 0.651 81 V HN 0.592 nan 8.190 nan 0.000 0.450 85 R N 1.144 121.647 120.500 0.005 0.000 2.148 85 R HA 0.066 4.406 4.340 0.000 0.000 0.223 85 R C 1.341 177.635 176.300 -0.010 0.000 1.088 85 R CA 1.662 57.756 56.100 -0.010 0.000 0.985 85 R CB -0.400 29.906 30.300 0.010 0.000 0.880 85 R HN 0.589 nan 8.270 nan 0.000 0.451 86 E N 0.938 121.141 120.200 0.006 0.000 2.072 86 E HA -0.079 4.271 4.350 0.000 0.000 0.190 86 E C 1.917 178.509 176.600 -0.014 0.000 0.982 86 E CA 1.335 57.737 56.400 0.003 0.000 0.803 86 E CB 0.180 29.891 29.700 0.019 0.000 0.755 86 E HN 0.157 nan 8.360 nan 0.000 0.453 87 V N 0.888 120.789 119.914 -0.022 0.000 2.521 87 V HA -0.084 4.036 4.120 0.000 0.000 0.239 87 V C 2.191 178.240 176.094 -0.076 0.000 1.053 87 V CA 0.579 62.857 62.300 -0.037 0.000 1.073 87 V CB -0.283 31.533 31.823 -0.012 0.000 0.746 87 V HN 0.191 nan 8.190 nan 0.000 0.476 88 L N 0.510 121.656 121.223 -0.129 0.000 2.043 88 L HA -0.152 4.189 4.340 0.000 0.000 0.212 88 L C -0.075 176.726 176.870 -0.115 0.000 1.075 88 L CA 1.918 56.653 54.840 -0.175 0.000 0.752 88 L CB -1.886 39.998 42.059 -0.292 0.000 0.891 88 L HN 0.388 nan 8.230 nan 0.000 0.432 89 P HA -0.104 nan 4.420 nan 0.000 0.223 89 P C 1.401 178.672 177.300 -0.049 0.000 1.151 89 P CA 0.959 64.023 63.100 -0.061 0.000 0.787 89 P CB -0.002 31.671 31.700 -0.045 0.000 0.788 90 V N -5.109 114.775 119.914 -0.051 0.000 3.621 90 V HA 0.201 4.321 4.120 0.000 0.000 0.285 90 V C 0.414 176.471 176.094 -0.061 0.000 1.346 90 V CA -0.059 62.215 62.300 -0.044 0.000 1.104 90 V CB -0.310 31.493 31.823 -0.033 0.000 0.913 90 V HN -0.258 nan 8.190 nan 0.000 0.432 91 V N 1.505 121.371 119.914 -0.079 0.000 2.384 91 V HA 0.520 4.641 4.120 0.000 0.000 0.287 91 V C 0.899 176.927 176.094 -0.109 0.000 1.020 91 V CA -0.282 61.951 62.300 -0.112 0.000 0.850 91 V CB 1.289 33.049 31.823 -0.105 0.000 0.987 91 V HN 0.394 nan 8.190 nan 0.000 0.436 92 R N 1.884 122.298 120.500 -0.143 0.000 2.344 92 R HA 0.177 4.517 4.340 0.000 0.000 0.209 92 R C 0.431 176.742 176.300 0.018 0.000 0.886 92 R CA 0.341 56.413 56.100 -0.048 0.000 1.040 92 R CB 0.436 30.751 30.300 0.025 0.000 1.114 92 R HN 1.045 nan 8.270 nan 0.000 0.547 93 H N -2.373 116.695 119.070 -0.003 0.000 3.038 93 H HA 0.352 4.908 4.556 0.000 0.000 0.238 93 H C -1.031 174.305 175.328 0.014 0.000 1.246 93 H CA -0.505 55.543 56.048 0.001 0.000 0.966 93 H CB 0.116 29.878 29.762 0.001 0.000 2.394 93 H HN -0.250 nan 8.280 nan 0.000 0.633 94 T N 3.139 117.648 114.554 -0.075 0.000 2.881 94 T HA 0.364 4.714 4.350 0.000 0.000 0.290 94 T C -2.958 171.751 174.700 0.016 0.000 1.000 94 T CA -1.489 60.605 62.100 -0.010 0.000 0.978 94 T CB 2.451 71.274 68.868 -0.075 0.000 0.997 94 T HN 0.120 nan 8.240 nan 0.000 0.443 95 P HA 0.314 nan 4.420 nan 0.000 0.271 95 P C -0.989 176.362 177.300 0.085 0.000 1.216 95 P CA -0.305 62.843 63.100 0.079 0.000 0.771 95 P CB 0.634 32.411 31.700 0.128 0.000 0.864 96 V N 4.618 124.583 119.914 0.086 0.000 2.448 96 V HA 0.275 4.396 4.120 0.000 0.000 0.295 96 V C 0.317 176.580 176.094 0.282 0.000 1.025 96 V CA -0.587 61.793 62.300 0.134 0.000 0.859 96 V CB 1.372 33.235 31.823 0.066 0.000 0.988 96 V HN 0.361 nan 8.190 nan 0.000 0.431 97 L N 3.732 125.099 121.223 0.240 0.000 2.334 97 L HA 0.859 5.199 4.340 0.000 0.000 0.272 97 L C 0.421 177.333 176.870 0.070 0.000 1.020 97 L CA -0.221 54.724 54.840 0.176 0.000 0.812 97 L CB 1.624 43.718 42.059 0.059 0.000 1.264 97 L HN 0.733 nan 8.230 nan 0.000 0.439 98 A N 0.645 123.281 122.820 -0.306 0.000 2.288 98 A HA 0.699 5.020 4.320 0.000 0.000 0.320 98 A C 0.233 177.703 177.584 -0.189 0.000 1.217 98 A CA -0.332 51.345 52.037 -0.599 0.000 0.840 98 A CB 0.589 18.706 19.000 -1.472 0.000 1.179 98 A HN 0.750 nan 8.150 nan 0.000 0.504 99 G N 1.022 109.861 108.800 0.066 0.000 2.343 99 G HA2 0.474 4.434 3.960 0.000 0.000 0.254 99 G HA3 0.474 4.434 3.960 0.000 0.000 0.254 99 G C -0.401 174.553 174.900 0.089 0.000 1.277 99 G CA 0.020 45.224 45.100 0.173 0.000 0.909 99 G HN 0.768 nan 8.290 nan 0.000 0.502 100 V N 3.361 123.311 119.914 0.060 0.000 2.495 100 V HA 0.246 4.366 4.120 0.000 0.000 0.298 100 V C -0.116 176.017 176.094 0.065 0.000 1.031 100 V CA -1.284 61.079 62.300 0.105 0.000 0.871 100 V CB 1.885 33.752 31.823 0.074 0.000 0.988 100 V HN 0.712 nan 8.190 nan 0.000 0.432 101 N N 3.317 122.055 118.700 0.064 0.000 2.555 101 N HA 0.208 4.948 4.740 0.000 0.000 0.244 101 N C 1.152 176.649 175.510 -0.021 0.000 1.114 101 N CA 0.345 53.381 53.050 -0.022 0.000 0.963 101 N CB 1.473 39.935 38.487 -0.040 0.000 1.276 101 N HN 0.843 nan 8.380 nan 0.000 0.510 102 G N 1.054 109.831 108.800 -0.039 0.000 2.534 102 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 102 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 102 G C 1.112 175.972 174.900 -0.067 0.000 1.128 102 G CA 1.111 46.185 45.100 -0.043 0.000 0.784 102 G HN 0.598 nan 8.290 nan 0.000 0.542 103 T N -2.261 112.242 114.554 -0.084 0.000 3.086 103 T HA 0.120 4.471 4.350 0.000 0.000 0.250 103 T C 0.546 175.183 174.700 -0.106 0.000 1.074 103 T CA -0.158 61.883 62.100 -0.098 0.000 0.988 103 T CB 0.229 69.032 68.868 -0.109 0.000 0.988 103 T HN 0.038 nan 8.240 nan 0.000 0.530 104 D N 4.085 124.431 120.400 -0.089 0.000 2.426 104 D HA 0.056 4.696 4.640 0.000 0.000 0.261 104 D C -0.936 175.278 176.300 -0.144 0.000 1.245 104 D CA -1.657 52.293 54.000 -0.083 0.000 0.917 104 D CB 1.385 42.143 40.800 -0.071 0.000 1.123 104 D HN 0.191 nan 8.370 nan 0.000 0.508 105 P HA 0.039 nan 4.420 nan 0.000 0.245 105 P C -0.217 176.699 177.300 -0.640 0.000 1.212 105 P CA 0.239 63.057 63.100 -0.469 0.000 0.774 105 P CB 0.065 31.396 31.700 -0.614 0.000 0.999 111 T N 2.590 117.195 114.554 0.084 0.000 2.746 111 T HA 0.085 4.435 4.350 0.000 0.000 0.267 111 T C 1.270 176.063 174.700 0.155 0.000 1.039 111 T CA 1.795 63.954 62.100 0.099 0.000 1.142 111 T CB -0.547 68.380 68.868 0.099 0.000 0.866 111 T HN 0.356 nan 8.240 nan 0.000 0.444 112 F N 1.690 121.648 119.950 0.012 0.000 2.146 112 F HA 0.069 4.596 4.527 0.000 0.000 0.298 112 F C 1.907 177.715 175.800 0.012 0.000 1.096 112 F CA 0.714 58.723 58.000 0.014 0.000 1.275 112 F CB -0.692 38.312 39.000 0.007 0.000 1.008 112 F HN 0.058 nan 8.300 nan 0.000 0.480 113 L N -0.303 120.878 121.223 -0.071 0.000 2.046 113 L HA -0.205 4.135 4.340 0.000 0.000 0.208 113 L C 2.694 179.493 176.870 -0.117 0.000 1.077 113 L CA 1.513 56.254 54.840 -0.166 0.000 0.747 113 L CB -0.651 41.371 42.059 -0.063 0.000 0.896 113 L HN 0.043 nan 8.230 nan 0.000 0.432 114 R N 0.246 120.720 120.500 -0.044 0.000 2.083 114 R HA -0.242 4.098 4.340 0.000 0.000 0.237 114 R C 2.320 178.608 176.300 -0.020 0.000 1.137 114 R CA 1.950 58.039 56.100 -0.018 0.000 0.951 114 R CB -0.183 30.122 30.300 0.010 0.000 0.851 114 R HN 0.370 nan 8.270 nan 0.000 0.434 115 E N 0.297 120.485 120.200 -0.019 0.000 2.077 115 E HA -0.213 4.137 4.350 0.000 0.000 0.193 115 E C 1.995 178.583 176.600 -0.020 0.000 0.989 115 E CA 1.260 57.662 56.400 0.004 0.000 0.800 115 E CB -0.064 29.678 29.700 0.070 0.000 0.746 115 E HN 0.398 nan 8.360 nan 0.000 0.452 116 L N 0.712 121.855 121.223 -0.133 0.000 2.046 116 L HA -0.178 4.163 4.340 0.000 0.000 0.208 116 L C 2.842 179.784 176.870 0.119 0.000 1.077 116 L CA 1.397 56.216 54.840 -0.034 0.000 0.747 116 L CB -0.400 41.461 42.059 -0.331 0.000 0.896 116 L HN 0.119 nan 8.230 nan 0.000 0.432 117 K N 0.361 120.776 120.400 0.026 0.000 2.026 117 K HA -0.269 4.051 4.320 0.000 0.000 0.208 117 K C 2.097 178.714 176.600 0.029 0.000 1.048 117 K CA 1.803 58.112 56.287 0.038 0.000 0.929 117 K CB 0.027 32.529 32.500 0.003 0.000 0.713 117 K HN 0.090 nan 8.250 nan 0.000 0.439 118 E N 1.134 121.345 120.200 0.018 0.000 2.085 118 E HA -0.178 4.172 4.350 0.000 0.000 0.194 118 E C 1.746 178.349 176.600 0.004 0.000 0.994 118 E CA 1.607 58.013 56.400 0.010 0.000 0.801 118 E CB -0.258 29.451 29.700 0.014 0.000 0.743 118 E HN 0.429 nan 8.360 nan 0.000 0.453 119 I N -0.812 119.771 120.570 0.020 0.000 2.423 119 I HA -0.122 4.049 4.170 0.000 0.000 0.254 119 I C 1.564 177.614 176.117 -0.111 0.000 1.151 119 I CA 1.221 62.512 61.300 -0.016 0.000 1.421 119 I CB -0.192 37.838 38.000 0.050 0.000 1.079 119 I HN 0.485 nan 8.210 nan 0.000 0.431 120 G N -0.150 108.598 108.800 -0.085 0.000 2.164 120 G HA2 -0.194 3.766 3.960 0.000 0.000 0.154 120 G HA3 -0.194 3.766 3.960 0.000 0.000 0.154 120 G C 0.059 174.862 174.900 -0.163 0.000 1.014 120 G CA -0.777 44.245 45.100 -0.130 0.000 0.683 120 G HN 0.104 nan 8.290 nan 0.000 0.500 121 F N 1.124 121.053 119.950 -0.035 0.000 2.484 121 F HA 0.529 5.056 4.527 0.000 0.000 0.360 121 F C 1.715 177.499 175.800 -0.026 0.000 1.101 121 F CA 0.520 58.501 58.000 -0.032 0.000 1.251 121 F CB 1.377 40.348 39.000 -0.048 0.000 1.132 121 F HN 0.122 nan 8.300 nan 0.000 0.570 122 A N 2.670 125.597 122.820 0.179 0.000 2.066 122 A HA 0.419 4.739 4.320 0.000 0.000 0.218 122 A C 1.199 178.842 177.584 0.098 0.000 1.157 122 A CA 1.373 53.473 52.037 0.105 0.000 0.670 122 A CB -0.679 18.376 19.000 0.091 0.000 0.804 122 A HN 0.939 nan 8.150 nan 0.000 0.453 123 G N -2.499 106.369 108.800 0.114 0.000 2.427 123 G HA2 0.522 4.482 3.960 0.000 0.000 0.306 123 G HA3 0.522 4.482 3.960 0.000 0.000 0.306 123 G C -1.040 173.855 174.900 -0.008 0.000 1.280 123 G CA 0.177 45.307 45.100 0.050 0.000 0.837 123 G HN 1.276 nan 8.290 nan 0.000 0.482 124 V N -2.862 117.026 119.914 -0.042 0.000 3.159 124 V HA 0.917 5.037 4.120 0.000 0.000 0.308 124 V C -0.840 175.200 176.094 -0.090 0.000 1.190 124 V CA -0.748 61.496 62.300 -0.093 0.000 1.037 124 V CB 1.557 33.315 31.823 -0.109 0.000 1.060 124 V HN 1.173 nan 8.190 nan 0.000 0.437 125 Q N 1.552 121.295 119.800 -0.096 0.000 2.423 125 Q HA 0.462 4.802 4.340 0.000 0.000 0.278 125 Q C -1.091 174.878 176.000 -0.052 0.000 1.097 125 Q CA -0.776 54.947 55.803 -0.133 0.000 0.809 125 Q CB 2.178 30.783 28.738 -0.222 0.000 1.391 125 Q HN 1.013 nan 8.270 nan 0.000 0.428 126 N N 3.202 121.884 118.700 -0.030 0.000 2.739 126 N HA 0.160 4.900 4.740 0.000 0.000 0.266 126 N C -1.544 174.081 175.510 0.192 0.000 1.168 126 N CA 0.141 53.219 53.050 0.046 0.000 1.055 126 N CB -0.154 38.342 38.487 0.016 0.000 1.393 126 N HN 0.396 nan 8.380 nan 0.000 0.514 127 F N 1.450 121.368 119.950 -0.053 0.000 2.574 127 F HA 0.493 5.020 4.527 0.000 0.000 0.313 127 F C -2.591 173.127 175.800 -0.138 0.000 1.130 127 F CA -2.126 55.790 58.000 -0.140 0.000 0.936 127 F CB 2.336 41.056 39.000 -0.466 0.000 1.219 127 F HN 0.121 nan 8.300 nan 0.000 0.445 128 P HA 0.158 nan 4.420 nan 0.000 0.271 128 P C -0.934 176.010 177.300 -0.594 0.000 1.218 128 P CA -0.052 62.275 63.100 -1.288 0.000 0.780 128 P CB 1.042 32.279 31.700 -0.771 0.000 0.901 129 T N 0.177 114.414 114.554 -0.528 0.000 2.841 129 T HA 0.288 4.638 4.350 0.000 0.000 0.283 129 T C 1.033 175.614 174.700 -0.198 0.000 1.000 129 T CA -0.744 61.261 62.100 -0.159 0.000 0.977 129 T CB 0.601 69.566 68.868 0.163 0.000 0.979 129 T HN 0.150 nan 8.240 nan 0.000 0.446 130 V N 3.060 122.892 119.914 -0.137 0.000 3.141 130 V HA 0.238 4.359 4.120 0.000 0.000 0.265 130 V C 2.309 178.231 176.094 -0.287 0.000 1.126 130 V CA 1.717 63.906 62.300 -0.185 0.000 1.141 130 V CB -1.301 30.434 31.823 -0.146 0.000 0.743 130 V HN 0.913 nan 8.190 nan 0.000 0.492 131 G N 0.722 109.304 108.800 -0.363 0.000 2.462 131 G HA2 -0.158 3.803 3.960 0.000 0.000 0.220 131 G HA3 -0.158 3.803 3.960 0.000 0.000 0.220 131 G C 1.432 175.483 174.900 -1.415 0.000 1.121 131 G CA 1.006 45.493 45.100 -1.021 0.000 0.758 131 G HN 0.562 nan 8.290 nan 0.000 0.559 132 L N 0.115 120.796 121.223 -0.903 0.000 2.478 132 L HA 0.271 4.611 4.340 0.000 0.000 0.223 132 L C 0.626 177.314 176.870 -0.303 0.000 1.140 132 L CA -0.052 54.465 54.840 -0.539 0.000 0.842 132 L CB -0.046 41.845 42.059 -0.279 0.000 0.953 132 L HN 0.145 nan 8.230 nan 0.000 0.452 133 I N 0.174 120.575 120.570 -0.282 0.000 2.385 133 I HA 0.193 4.363 4.170 0.000 0.000 0.294 133 I C -0.412 175.614 176.117 -0.151 0.000 0.988 133 I CA -0.619 60.599 61.300 -0.137 0.000 1.265 133 I CB 1.265 39.200 38.000 -0.108 0.000 1.388 133 I HN 0.024 nan 8.210 nan 0.000 0.480 134 D N 3.677 124.040 120.400 -0.062 0.000 2.758 134 D HA 0.697 5.337 4.640 0.000 0.000 0.279 134 D C 0.220 176.518 176.300 -0.003 0.000 1.111 134 D CA -0.225 53.738 54.000 -0.062 0.000 1.109 134 D CB 0.949 41.715 40.800 -0.057 0.000 1.428 134 D HN 0.769 nan 8.370 nan 0.000 0.586 135 G N -0.789 108.006 108.800 -0.009 0.000 2.645 135 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 135 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 135 G C 0.768 175.682 174.900 0.023 0.000 1.331 135 G CA 0.221 45.330 45.100 0.016 0.000 0.890 135 G HN 0.587 nan 8.290 nan 0.000 0.572 136 L N -0.718 120.533 121.223 0.047 0.000 2.156 136 L HA 0.089 4.429 4.340 0.000 0.000 0.208 136 L C 2.682 179.603 176.870 0.086 0.000 1.095 136 L CA 1.661 56.529 54.840 0.046 0.000 0.770 136 L CB -0.399 41.687 42.059 0.046 0.000 0.914 136 L HN 0.522 nan 8.230 nan 0.000 0.439 137 F N 1.342 121.266 119.950 -0.043 0.000 2.095 137 F HA -0.264 4.263 4.527 0.001 0.000 0.298 137 F C 2.723 178.489 175.800 -0.057 0.000 1.104 137 F CA 1.747 59.718 58.000 -0.048 0.000 1.232 137 F CB -0.270 38.700 39.000 -0.050 0.000 0.987 137 F HN -0.079 nan 8.300 nan 0.000 0.475 138 R N 0.755 121.153 120.500 -0.170 0.000 2.081 138 R HA -0.179 4.161 4.340 0.000 0.000 0.235 138 R C 2.356 178.531 176.300 -0.207 0.000 1.131 138 R CA 1.994 57.931 56.100 -0.271 0.000 0.960 138 R CB -1.041 29.161 30.300 -0.163 0.000 0.856 138 R HN 0.539 nan 8.270 nan 0.000 0.436 139 Q N -0.189 119.540 119.800 -0.119 0.000 2.084 139 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 139 Q C 1.268 177.208 176.000 -0.101 0.000 0.978 139 Q CA 1.816 57.565 55.803 -0.089 0.000 0.844 139 Q CB -0.088 28.621 28.738 -0.048 0.000 0.898 139 Q HN 0.413 nan 8.270 nan 0.000 0.426 140 N N 0.539 119.176 118.700 -0.105 0.000 2.084 140 N HA -0.152 4.588 4.740 0.000 0.000 0.190 140 N C 1.942 177.358 175.510 -0.156 0.000 1.030 140 N CA 1.101 54.093 53.050 -0.096 0.000 0.849 140 N CB -0.426 38.038 38.487 -0.038 0.000 1.012 140 N HN 0.271 nan 8.380 nan 0.000 0.423 141 L N 1.403 122.457 121.223 -0.282 0.000 2.012 141 L HA -0.160 4.181 4.340 0.000 0.000 0.210 141 L C 2.236 178.998 176.870 -0.179 0.000 1.073 141 L CA 1.214 55.882 54.840 -0.286 0.000 0.748 141 L CB -0.417 41.382 42.059 -0.433 0.000 0.891 141 L HN 0.145 nan 8.230 nan 0.000 0.431 142 E N 0.329 120.436 120.200 -0.155 0.000 2.110 142 E HA -0.220 4.130 4.350 0.000 0.000 0.193 142 E C 1.988 178.540 176.600 -0.079 0.000 0.988 142 E CA 1.269 57.608 56.400 -0.101 0.000 0.804 142 E CB -0.091 29.559 29.700 -0.083 0.000 0.745 142 E HN 0.612 nan 8.360 nan 0.000 0.458 143 E N -0.119 120.034 120.200 -0.079 0.000 2.371 143 E HA -0.048 4.303 4.350 0.000 0.000 0.194 143 E C 1.042 177.606 176.600 -0.060 0.000 1.012 143 E CA 1.020 57.385 56.400 -0.059 0.000 0.860 143 E CB 0.210 29.881 29.700 -0.049 0.000 0.811 143 E HN 0.152 nan 8.360 nan 0.000 0.502 144 T N -1.698 112.810 114.554 -0.076 0.000 3.308 144 T HA 0.506 4.857 4.350 0.000 0.000 0.270 144 T C 0.601 175.251 174.700 -0.083 0.000 0.992 144 T CA -0.195 61.862 62.100 -0.071 0.000 0.931 144 T CB 0.499 69.327 68.868 -0.066 0.000 1.142 144 T HN 0.209 nan 8.240 nan 0.000 0.525 148 Y N 1.853 122.101 120.300 -0.086 0.000 2.333 148 Y HA 0.116 4.666 4.550 0.000 0.000 0.290 148 Y C 2.413 178.296 175.900 -0.029 0.000 1.144 148 Y CA 2.148 60.215 58.100 -0.055 0.000 1.228 148 Y CB -0.650 37.783 38.460 -0.045 0.000 0.985 148 Y HN 0.947 nan 8.280 nan 0.000 0.542 149 A N 0.027 122.866 122.820 0.031 0.000 1.940 149 A HA -0.272 4.048 4.320 0.000 0.000 0.219 149 A C 2.065 179.595 177.584 -0.090 0.000 1.176 149 A CA 1.979 54.001 52.037 -0.026 0.000 0.631 149 A CB -0.633 18.372 19.000 0.008 0.000 0.814 149 A HN 0.647 nan 8.150 nan 0.000 0.446 150 Q N -0.575 119.170 119.800 -0.091 0.000 2.167 150 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 150 Q C 1.919 177.842 176.000 -0.130 0.000 0.970 150 Q CA 1.578 57.324 55.803 -0.095 0.000 0.855 150 Q CB -0.129 28.558 28.738 -0.085 0.000 0.911 150 Q HN 0.785 nan 8.270 nan 0.000 0.438 151 E N -0.240 119.837 120.200 -0.206 0.000 2.072 151 E HA -0.143 4.207 4.350 0.000 0.000 0.191 151 E C 2.067 178.503 176.600 -0.274 0.000 0.985 151 E CA 1.182 57.429 56.400 -0.256 0.000 0.801 151 E CB 0.066 29.545 29.700 -0.368 0.000 0.750 151 E HN 0.126 nan 8.360 nan 0.000 0.452 152 V N 1.480 121.190 119.914 -0.340 0.000 2.255 152 V HA -0.223 3.897 4.120 0.000 0.000 0.247 152 V C 1.515 177.542 176.094 -0.111 0.000 1.051 152 V CA 1.494 63.665 62.300 -0.214 0.000 1.018 152 V CB -0.468 31.267 31.823 -0.147 0.000 0.641 152 V HN 0.263 nan 8.190 nan 0.000 0.445 156 A N 1.552 124.373 122.820 0.002 0.000 1.873 156 A HA -0.224 4.096 4.320 0.000 0.000 0.218 156 A C 2.009 179.629 177.584 0.060 0.000 1.193 156 A CA 2.447 54.507 52.037 0.039 0.000 0.629 156 A CB -0.672 18.336 19.000 0.013 0.000 0.826 156 A HN 0.576 nan 8.150 nan 0.000 0.447 157 E N -0.534 119.681 120.200 0.026 0.000 2.077 157 E HA -0.142 4.208 4.350 0.000 0.000 0.193 157 E C 2.366 178.976 176.600 0.018 0.000 0.989 157 E CA 0.954 57.365 56.400 0.018 0.000 0.800 157 E CB -0.322 29.384 29.700 0.008 0.000 0.746 157 E HN 0.634 nan 8.360 nan 0.000 0.452 158 A N 1.117 123.949 122.820 0.020 0.000 1.902 158 A HA -0.252 4.068 4.320 0.000 0.000 0.217 158 A C 1.957 179.565 177.584 0.039 0.000 1.181 158 A CA 2.040 54.085 52.037 0.013 0.000 0.623 158 A CB -0.798 18.203 19.000 0.001 0.000 0.818 158 A HN 0.313 nan 8.150 nan 0.000 0.443 159 H N 0.083 119.140 119.070 -0.021 0.000 2.353 159 H HA -0.038 4.519 4.556 0.000 0.000 0.300 159 H C 1.854 177.176 175.328 -0.010 0.000 1.090 159 H CA 2.112 58.152 56.048 -0.014 0.000 1.327 159 H CB -0.125 29.630 29.762 -0.012 0.000 1.383 159 H HN 0.465 nan 8.280 nan 0.000 0.508 160 K N -0.072 120.281 120.400 -0.078 0.000 2.209 160 K HA -0.064 4.256 4.320 0.000 0.000 0.204 160 K C 1.552 178.084 176.600 -0.114 0.000 1.048 160 K CA 1.117 57.334 56.287 -0.117 0.000 0.940 160 K CB 0.062 32.543 32.500 -0.032 0.000 0.729 160 K HN 0.349 nan 8.250 nan 0.000 0.451 161 L N 0.578 121.753 121.223 -0.081 0.000 2.612 161 L HA 0.010 4.351 4.340 0.000 0.000 0.230 161 L C -0.082 176.743 176.870 -0.075 0.000 1.140 161 L CA -0.001 54.801 54.840 -0.063 0.000 0.896 161 L CB -0.322 41.715 42.059 -0.036 0.000 1.065 161 L HN 0.235 nan 8.230 nan 0.000 0.447 162 D N 0.398 120.720 120.400 -0.129 0.000 2.837 162 D HA -0.204 4.436 4.640 0.000 0.000 0.230 162 D C -0.105 176.169 176.300 -0.042 0.000 1.152 162 D CA 0.659 54.591 54.000 -0.114 0.000 0.736 162 D CB -0.939 39.809 40.800 -0.087 0.000 1.084 162 D HN 0.181 nan 8.370 nan 0.000 0.429 163 L N 0.214 121.425 121.223 -0.019 0.000 2.350 163 L HA 0.361 4.701 4.340 0.000 0.000 0.275 163 L C 0.824 177.725 176.870 0.052 0.000 1.099 163 L CA -1.032 53.817 54.840 0.015 0.000 0.808 163 L CB 0.859 42.920 42.059 0.004 0.000 1.149 163 L HN 0.106 nan 8.230 nan 0.000 0.442 164 L N 2.960 124.219 121.223 0.059 0.000 2.453 164 L HA 0.195 4.536 4.340 0.000 0.000 0.272 164 L C 0.197 177.100 176.870 0.054 0.000 1.182 164 L CA 0.608 55.497 54.840 0.082 0.000 0.858 164 L CB 0.780 42.900 42.059 0.102 0.000 1.120 164 L HN 0.722 nan 8.230 nan 0.000 0.474 165 T N 0.027 114.610 114.554 0.048 0.000 2.841 165 T HA 0.558 4.908 4.350 0.000 0.000 0.285 165 T C 0.011 174.683 174.700 -0.047 0.000 0.991 165 T CA -0.103 61.993 62.100 -0.006 0.000 0.966 165 T CB 1.260 70.128 68.868 0.001 0.000 0.962 165 T HN 0.699 nan 8.240 nan 0.000 0.438 166 T N 0.182 114.669 114.554 -0.112 0.000 3.630 166 T HA 0.422 4.773 4.350 0.000 0.000 0.238 166 T C -2.738 171.779 174.700 -0.306 0.000 1.195 166 T CA -1.519 60.466 62.100 -0.192 0.000 1.433 166 T CB 0.173 68.906 68.868 -0.226 0.000 0.940 166 T HN 0.457 nan 8.240 nan 0.000 0.641 167 P HA 0.183 nan 4.420 nan 0.000 0.271 167 P C -0.696 176.482 177.300 -0.205 0.000 1.218 167 P CA -0.353 62.633 63.100 -0.190 0.000 0.780 167 P CB 0.608 32.270 31.700 -0.064 0.000 0.901 168 Y N 0.741 121.031 120.300 -0.017 0.000 2.359 168 Y HA 0.280 4.830 4.550 0.000 0.000 0.330 168 Y C 1.070 176.976 175.900 0.011 0.000 1.143 168 Y CA 0.027 58.088 58.100 -0.065 0.000 1.318 168 Y CB 0.502 38.976 38.460 0.024 0.000 1.234 168 Y HN 0.154 nan 8.280 nan 0.000 0.522 169 V N 0.238 120.132 119.914 -0.034 0.000 2.823 169 V HA 0.532 4.652 4.120 0.000 0.000 0.312 169 V C -0.870 175.047 176.094 -0.295 0.000 1.072 169 V CA -0.986 61.328 62.300 0.023 0.000 0.937 169 V CB 1.929 33.796 31.823 0.073 0.000 1.013 169 V HN 0.627 nan 8.190 nan 0.000 0.430 170 F N 1.815 121.746 119.950 -0.032 0.000 2.746 170 F HA 0.559 5.086 4.527 0.000 0.000 0.320 170 F C 0.948 176.716 175.800 -0.054 0.000 1.097 170 F CA 0.451 58.425 58.000 -0.044 0.000 1.195 170 F CB 0.758 39.678 39.000 -0.134 0.000 1.056 170 F HN 0.878 nan 8.300 nan 0.000 0.562 171 S N -1.794 113.950 115.700 0.074 0.000 2.567 171 S HA 0.382 4.852 4.470 0.000 0.000 0.270 171 S C -2.645 171.970 174.600 0.025 0.000 1.152 171 S CA -1.118 57.104 58.200 0.036 0.000 0.835 171 S CB 1.797 65.001 63.200 0.006 0.000 1.115 171 S HN -0.264 nan 8.310 nan 0.000 0.459 172 P HA -0.047 nan 4.420 nan 0.000 0.218 172 P C 0.862 178.177 177.300 0.025 0.000 1.148 172 P CA 1.428 64.540 63.100 0.021 0.000 0.822 172 P CB -0.069 31.641 31.700 0.016 0.000 0.784 173 E N -0.094 120.117 120.200 0.019 0.000 2.072 173 E HA -0.163 4.188 4.350 0.000 0.000 0.191 173 E C 1.772 178.403 176.600 0.050 0.000 0.985 173 E CA 1.241 57.656 56.400 0.024 0.000 0.801 173 E CB -0.913 28.793 29.700 0.009 0.000 0.750 173 E HN 0.225 nan 8.360 nan 0.000 0.452 174 D N 0.380 120.803 120.400 0.037 0.000 2.117 174 D HA -0.131 4.510 4.640 0.000 0.000 0.197 174 D C 1.880 178.268 176.300 0.147 0.000 0.987 174 D CA 1.529 55.597 54.000 0.113 0.000 0.829 174 D CB -0.436 40.361 40.800 -0.005 0.000 0.961 174 D HN 0.215 nan 8.370 nan 0.000 0.460 175 A N 0.399 123.267 122.820 0.081 0.000 1.908 175 A HA -0.166 4.154 4.320 0.000 0.000 0.218 175 A C 2.489 180.104 177.584 0.050 0.000 1.181 175 A CA 1.455 53.528 52.037 0.059 0.000 0.627 175 A CB -0.741 18.279 19.000 0.034 0.000 0.818 175 A HN 0.167 nan 8.150 nan 0.000 0.445 176 V N -0.068 119.874 119.914 0.048 0.000 2.358 176 V HA -0.030 4.090 4.120 0.000 0.000 0.246 176 V C 2.025 178.144 176.094 0.042 0.000 1.047 176 V CA 0.887 63.209 62.300 0.036 0.000 1.035 176 V CB -1.538 30.303 31.823 0.030 0.000 0.658 176 V HN 0.671 nan 8.190 nan 0.000 0.452 180 K N 0.926 121.313 120.400 -0.023 0.000 2.209 180 K HA 0.031 4.351 4.320 0.000 0.000 0.204 180 K C 1.907 178.484 176.600 -0.039 0.000 1.048 180 K CA 1.154 57.428 56.287 -0.023 0.000 0.940 180 K CB -0.169 32.330 32.500 -0.002 0.000 0.729 180 K HN 0.524 nan 8.250 nan 0.000 0.451 181 A N 0.379 123.169 122.820 -0.050 0.000 2.119 181 A HA 0.060 4.380 4.320 0.000 0.000 0.217 181 A C 1.428 178.927 177.584 -0.142 0.000 1.153 181 A CA 1.225 53.227 52.037 -0.059 0.000 0.692 181 A CB -0.280 18.690 19.000 -0.051 0.000 0.799 181 A HN 0.428 nan 8.150 nan 0.000 0.458 182 G N -2.300 106.344 108.800 -0.259 0.000 2.134 182 G HA2 0.183 4.143 3.960 0.000 0.000 0.209 182 G HA3 0.183 4.143 3.960 0.000 0.000 0.209 182 G C 0.312 174.862 174.900 -0.584 0.000 0.993 182 G CA 0.127 44.827 45.100 -0.667 0.000 0.669 182 G HN 1.527 nan 8.290 nan 0.000 0.519 183 A N 0.085 122.756 122.820 -0.249 0.000 2.511 183 A HA 0.497 4.817 4.320 0.000 0.000 0.242 183 A C 1.259 178.782 177.584 -0.101 0.000 1.069 183 A CA 0.955 52.911 52.037 -0.135 0.000 0.763 183 A CB 0.302 19.253 19.000 -0.080 0.000 1.001 183 A HN 0.279 nan 8.150 nan 0.000 0.498 184 D N 1.054 121.431 120.400 -0.038 0.000 2.162 184 D HA 0.090 4.730 4.640 0.000 0.000 0.205 184 D C 0.310 176.621 176.300 0.017 0.000 0.964 184 D CA 1.394 55.405 54.000 0.018 0.000 0.847 184 D CB 0.176 41.026 40.800 0.083 0.000 0.988 184 D HN 0.568 nan 8.370 nan 0.000 0.480 185 I N 1.187 121.746 120.570 -0.017 0.000 2.582 185 I HA 0.252 4.422 4.170 0.000 0.000 0.292 185 I C -0.771 175.301 176.117 -0.074 0.000 1.066 185 I CA -0.646 60.628 61.300 -0.044 0.000 1.053 185 I CB 2.854 40.802 38.000 -0.085 0.000 1.241 185 I HN -0.292 nan 8.210 nan 0.000 0.421 186 L N 6.013 127.201 121.223 -0.060 0.000 2.296 186 L HA 0.513 4.853 4.340 0.000 0.000 0.286 186 L C -0.592 176.229 176.870 -0.083 0.000 1.023 186 L CA -0.976 53.826 54.840 -0.064 0.000 0.812 186 L CB 1.907 43.952 42.059 -0.023 0.000 1.223 186 L HN 0.272 nan 8.230 nan 0.000 0.421 187 V N 2.187 122.023 119.914 -0.130 0.000 2.318 187 V HA 0.137 4.257 4.120 0.000 0.000 0.271 187 V C 0.138 176.226 176.094 -0.009 0.000 1.030 187 V CA -0.582 61.653 62.300 -0.108 0.000 0.844 187 V CB 1.043 32.684 31.823 -0.304 0.000 1.015 187 V HN 0.828 nan 8.190 nan 0.000 0.460 188 C N 6.255 125.557 119.300 0.004 0.000 2.619 188 C HA 0.249 4.710 4.460 0.000 0.000 0.389 188 C C 0.755 175.761 174.990 0.027 0.000 1.314 188 C CA -0.244 58.772 59.018 -0.003 0.000 1.678 188 C CB -1.564 26.185 27.740 0.016 0.000 2.398 188 C HN 0.833 nan 8.230 nan 0.000 0.582 192 L N 1.680 123.025 121.223 0.202 0.000 2.462 192 L HA 0.468 4.808 4.340 0.000 0.000 0.272 192 L C 1.261 178.197 176.870 0.110 0.000 1.166 192 L CA 0.196 55.145 54.840 0.182 0.000 0.880 192 L CB 0.022 42.164 42.059 0.139 0.000 1.142 192 L HN 0.712 nan 8.230 nan 0.000 0.473 204 K N 1.128 121.550 120.400 0.037 0.000 2.326 204 K HA 0.484 4.804 4.320 0.000 0.000 0.275 204 K C 0.814 177.429 176.600 0.026 0.000 1.018 204 K CA 0.260 56.569 56.287 0.036 0.000 0.962 204 K CB 1.058 33.590 32.500 0.052 0.000 0.953 204 K HN 0.645 nan 8.250 nan 0.000 0.475 208 D N 0.705 121.139 120.400 0.056 0.000 2.149 208 D HA -0.100 4.540 4.640 0.000 0.000 0.198 208 D C 1.845 178.181 176.300 0.060 0.000 0.990 208 D CA 1.042 55.072 54.000 0.050 0.000 0.839 208 D CB -0.198 40.627 40.800 0.041 0.000 0.948 208 D HN 0.283 nan 8.370 nan 0.000 0.460 209 C N 0.209 119.552 119.300 0.072 0.000 2.440 209 C HA -0.043 4.417 4.460 0.000 0.000 0.278 209 C C 2.958 177.995 174.990 0.079 0.000 1.295 209 C CA -0.009 59.056 59.018 0.079 0.000 1.738 209 C CB -0.794 27.000 27.740 0.090 0.000 1.987 209 C HN 0.166 nan 8.230 nan 0.000 0.492 210 V N 1.176 121.147 119.914 0.096 0.000 2.295 210 V HA -0.198 3.922 4.120 0.000 0.000 0.246 210 V C 2.493 178.611 176.094 0.041 0.000 1.049 210 V CA 2.456 64.800 62.300 0.073 0.000 1.024 210 V CB -0.831 31.049 31.823 0.095 0.000 0.648 210 V HN 0.567 nan 8.190 nan 0.000 0.447 211 S N 0.129 115.855 115.700 0.045 0.000 2.368 211 S HA -0.185 4.285 4.470 0.000 0.000 0.225 211 S C 1.869 176.486 174.600 0.028 0.000 1.030 211 S CA 1.732 59.950 58.200 0.031 0.000 0.999 211 S CB -0.425 62.794 63.200 0.032 0.000 0.844 211 S HN 0.421 nan 8.310 nan 0.000 0.459 212 L N 1.735 122.980 121.223 0.036 0.000 2.056 212 L HA 0.116 4.456 4.340 0.000 0.000 0.207 212 L C 1.941 178.828 176.870 0.029 0.000 1.078 212 L CA 1.432 56.293 54.840 0.035 0.000 0.749 212 L CB -0.575 41.512 42.059 0.047 0.000 0.901 212 L HN 0.266 nan 8.230 nan 0.000 0.433 213 I N -0.210 120.378 120.570 0.030 0.000 2.226 213 I HA -0.304 3.866 4.170 0.000 0.000 0.245 213 I C 2.069 178.189 176.117 0.005 0.000 1.100 213 I CA 1.159 62.471 61.300 0.020 0.000 1.374 213 I CB -0.480 37.535 38.000 0.024 0.000 1.057 213 I HN 0.371 nan 8.210 nan 0.000 0.413 214 N N 0.707 119.408 118.700 0.002 0.000 2.166 214 N HA -0.187 4.553 4.740 0.000 0.000 0.186 214 N C 1.737 177.246 175.510 -0.001 0.000 1.019 214 N CA 1.265 54.311 53.050 -0.007 0.000 0.856 214 N CB -0.197 38.284 38.487 -0.010 0.000 0.993 214 N HN 0.440 nan 8.380 nan 0.000 0.426 215 E N -0.003 120.201 120.200 0.007 0.000 2.110 215 E HA -0.092 4.258 4.350 0.000 0.000 0.193 215 E C 2.012 178.618 176.600 0.010 0.000 0.988 215 E CA 0.952 57.358 56.400 0.010 0.000 0.804 215 E CB 0.008 29.716 29.700 0.014 0.000 0.745 215 E HN 0.335 nan 8.360 nan 0.000 0.458 216 C N 0.194 119.501 119.300 0.011 0.000 2.457 216 C HA -0.036 4.425 4.460 0.000 0.000 0.278 216 C C 2.494 177.488 174.990 0.006 0.000 1.309 216 C CA 0.152 59.177 59.018 0.011 0.000 1.735 216 C CB -0.670 27.077 27.740 0.012 0.000 1.992 216 C HN 0.402 nan 8.230 nan 0.000 0.493 217 I N 1.087 121.657 120.570 -0.001 0.000 2.179 217 I HA -0.185 3.985 4.170 0.000 0.000 0.242 217 I C 2.638 178.755 176.117 0.000 0.000 1.088 217 I CA 1.593 62.889 61.300 -0.006 0.000 1.357 217 I CB -0.625 37.361 38.000 -0.023 0.000 1.051 217 I HN 0.277 nan 8.210 nan 0.000 0.409 218 E N 0.626 120.826 120.200 0.000 0.000 2.077 218 E HA -0.165 4.185 4.350 0.000 0.000 0.193 218 E C 2.279 178.883 176.600 0.007 0.000 0.989 218 E CA 1.076 57.478 56.400 0.003 0.000 0.800 218 E CB -0.657 29.044 29.700 0.003 0.000 0.746 218 E HN 0.679 nan 8.360 nan 0.000 0.452 219 A N 1.024 123.850 122.820 0.009 0.000 1.873 219 A HA 0.106 4.426 4.320 0.000 0.000 0.215 219 A C 2.544 180.136 177.584 0.012 0.000 1.186 219 A CA 1.768 53.812 52.037 0.012 0.000 0.616 219 A CB -0.928 18.081 19.000 0.015 0.000 0.823 219 A HN 0.463 nan 8.150 nan 0.000 0.442 220 A N -0.076 122.752 122.820 0.012 0.000 1.908 220 A HA -0.203 4.117 4.320 0.000 0.000 0.218 220 A C 2.211 179.801 177.584 0.011 0.000 1.181 220 A CA 1.717 53.761 52.037 0.011 0.000 0.627 220 A CB -0.488 18.519 19.000 0.010 0.000 0.818 220 A HN 0.542 nan 8.150 nan 0.000 0.445 221 R N -0.531 119.976 120.500 0.012 0.000 2.152 221 R HA -0.096 4.244 4.340 0.000 0.000 0.232 221 R C 2.328 178.635 176.300 0.011 0.000 1.117 221 R CA 1.652 57.760 56.100 0.013 0.000 0.981 221 R CB -0.636 29.673 30.300 0.014 0.000 0.870 221 R HN 0.790 nan 8.270 nan 0.000 0.451 222 T N -1.177 113.384 114.554 0.010 0.000 2.929 222 T HA -0.062 4.288 4.350 0.000 0.000 0.271 222 T C 1.661 176.366 174.700 0.008 0.000 1.085 222 T CA 0.856 62.962 62.100 0.009 0.000 1.125 222 T CB -0.032 68.842 68.868 0.009 0.000 0.874 222 T HN -0.014 nan 8.240 nan 0.000 0.494 223 I N 0.533 121.108 120.570 0.008 0.000 2.681 223 I HA 0.327 4.497 4.170 0.000 0.000 0.247 223 I C 1.176 177.295 176.117 0.004 0.000 1.091 223 I CA 0.623 61.926 61.300 0.005 0.000 1.442 223 I CB -0.602 37.398 38.000 0.001 0.000 1.219 223 I HN 0.247 nan 8.210 nan 0.000 0.451 224 R N 0.185 120.688 120.500 0.005 0.000 2.604 224 R HA 0.396 4.736 4.340 0.000 0.000 0.281 224 R C 0.193 176.503 176.300 0.016 0.000 1.020 224 R CA 0.301 56.406 56.100 0.008 0.000 0.899 224 R CB 1.037 31.339 30.300 0.003 0.000 1.205 224 R HN 0.135 nan 8.270 nan 0.000 0.450 225 D N 1.396 121.808 120.400 0.019 0.000 2.269 225 D HA -0.138 4.503 4.640 0.000 0.000 0.208 225 D C 0.886 177.208 176.300 0.037 0.000 0.963 225 D CA 1.266 55.282 54.000 0.027 0.000 0.864 225 D CB -0.047 40.768 40.800 0.024 0.000 0.936 225 D HN 0.667 nan 8.370 nan 0.000 0.505 226 D N -0.915 119.505 120.400 0.033 0.000 2.368 226 D HA 0.137 4.777 4.640 0.000 0.000 0.218 226 D C 0.581 176.909 176.300 0.046 0.000 1.112 226 D CA -0.538 53.486 54.000 0.039 0.000 0.834 226 D CB -0.523 40.295 40.800 0.031 0.000 0.953 226 D HN 0.530 nan 8.370 nan 0.000 0.505 227 I N 1.126 121.720 120.570 0.040 0.000 2.588 227 I HA 0.120 4.291 4.170 0.000 0.000 0.283 227 I C -0.017 176.136 176.117 0.061 0.000 1.119 227 I CA -0.434 60.888 61.300 0.037 0.000 1.419 227 I CB 0.567 38.577 38.000 0.016 0.000 1.394 227 I HN -0.150 nan 8.210 nan 0.000 0.562 228 I N 8.040 128.646 120.570 0.059 0.000 2.428 228 I HA 0.243 4.413 4.170 0.000 0.000 0.289 228 I C -0.359 175.782 176.117 0.040 0.000 1.019 228 I CA -0.473 60.873 61.300 0.075 0.000 1.351 228 I CB 0.895 38.926 38.000 0.053 0.000 1.412 228 I HN 0.359 nan 8.210 nan 0.000 0.513 229 I N 7.256 127.858 120.570 0.053 0.000 2.436 229 I HA 0.458 4.628 4.170 0.000 0.000 0.289 229 I C -0.222 175.903 176.117 0.013 0.000 1.010 229 I CA -0.446 60.861 61.300 0.011 0.000 1.098 229 I CB 1.398 39.394 38.000 -0.007 0.000 1.266 229 I HN 0.402 nan 8.210 nan 0.000 0.434 230 L N 4.585 125.809 121.223 0.002 0.000 2.333 230 L HA 0.601 4.941 4.340 0.000 0.000 0.269 230 L C 0.561 177.464 176.870 0.055 0.000 1.010 230 L CA -0.692 54.167 54.840 0.031 0.000 0.818 230 L CB 2.102 44.161 42.059 -0.001 0.000 1.306 230 L HN 0.668 nan 8.230 nan 0.000 0.430 231 S N -0.578 115.199 115.700 0.127 0.000 2.654 231 S HA 0.687 5.157 4.470 0.000 0.000 0.283 231 S C -0.855 173.847 174.600 0.170 0.000 1.180 231 S CA -0.491 57.807 58.200 0.163 0.000 1.021 231 S CB 1.700 65.031 63.200 0.217 0.000 1.018 231 S HN 0.784 nan 8.310 nan 0.000 0.532 232 H N -0.832 118.244 119.070 0.010 0.000 3.094 232 H HA 0.550 5.106 4.556 0.000 0.000 0.346 232 H C -0.105 175.165 175.328 -0.096 0.000 1.238 232 H CA 0.737 56.723 56.048 -0.104 0.000 1.209 232 H CB 0.955 30.614 29.762 -0.171 0.000 1.911 232 H HN 1.555 nan 8.280 nan 0.000 0.540 233 G N 1.098 109.353 108.800 -0.907 0.000 2.728 233 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 233 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 233 G C 0.782 175.595 174.900 -0.145 0.000 1.342 233 G CA 0.616 45.332 45.100 -0.640 0.000 0.866 233 G HN 2.073 nan 8.290 nan 0.000 0.534 234 G N -0.555 108.227 108.800 -0.030 0.000 2.611 234 G HA2 -0.057 3.903 3.960 0.000 0.000 0.301 234 G HA3 -0.057 3.903 3.960 0.000 0.000 0.301 234 G C -0.289 174.617 174.900 0.011 0.000 1.233 234 G CA 1.505 46.622 45.100 0.028 0.000 0.993 234 G HN 1.607 nan 8.290 nan 0.000 0.553 235 P HA 0.183 nan 4.420 nan 0.000 0.245 235 P C 0.836 178.134 177.300 -0.003 0.000 1.212 235 P CA 0.448 63.547 63.100 -0.001 0.000 0.774 235 P CB -0.108 31.585 31.700 -0.012 0.000 0.999 236 I N 0.159 120.743 120.570 0.022 0.000 2.352 236 I HA 0.137 4.307 4.170 0.000 0.000 0.303 236 I C 1.488 177.633 176.117 0.046 0.000 1.194 236 I CA -0.302 61.023 61.300 0.043 0.000 1.518 236 I CB 0.078 38.167 38.000 0.148 0.000 1.489 236 I HN -0.100 nan 8.210 nan 0.000 0.702 237 A N 5.017 127.830 122.820 -0.012 0.000 2.063 237 A HA 0.132 4.452 4.320 0.000 0.000 0.211 237 A C 0.705 178.267 177.584 -0.037 0.000 1.177 237 A CA 0.577 52.615 52.037 0.001 0.000 0.759 237 A CB -0.080 18.915 19.000 -0.009 0.000 0.857 237 A HN 0.727 nan 8.150 nan 0.000 0.468 238 N N -3.038 115.590 118.700 -0.119 0.000 2.732 238 N HA 0.455 5.195 4.740 0.000 0.000 0.259 238 N C -2.912 172.452 175.510 -0.243 0.000 1.402 238 N CA -1.700 51.262 53.050 -0.146 0.000 0.829 238 N CB 0.574 39.011 38.487 -0.083 0.000 1.495 238 N HN -0.300 nan 8.380 nan 0.000 0.511 239 P HA -0.118 nan 4.420 nan 0.000 0.216 239 P C 1.340 178.555 177.300 -0.142 0.000 1.153 239 P CA 2.883 65.859 63.100 -0.207 0.000 0.858 239 P CB -0.128 31.501 31.700 -0.118 0.000 0.789 240 E N 0.331 120.477 120.200 -0.090 0.000 2.118 240 E HA -0.263 4.087 4.350 0.000 0.000 0.195 240 E C 1.702 178.288 176.600 -0.023 0.000 0.992 240 E CA 1.858 58.232 56.400 -0.042 0.000 0.804 240 E CB -1.669 28.011 29.700 -0.034 0.000 0.741 240 E HN 0.324 nan 8.360 nan 0.000 0.458 241 D N -0.089 120.268 120.400 -0.071 0.000 2.097 241 D HA 0.013 4.654 4.640 0.000 0.000 0.197 241 D C 2.324 178.615 176.300 -0.014 0.000 0.984 241 D CA 1.685 55.660 54.000 -0.042 0.000 0.826 241 D CB -0.564 40.189 40.800 -0.079 0.000 0.973 241 D HN 0.481 nan 8.370 nan 0.000 0.460 242 A N 1.068 123.783 122.820 -0.177 0.000 1.908 242 A HA -0.229 4.091 4.320 0.000 0.000 0.218 242 A C 2.216 179.775 177.584 -0.041 0.000 1.181 242 A CA 1.764 53.688 52.037 -0.188 0.000 0.627 242 A CB -0.578 18.108 19.000 -0.522 0.000 0.818 242 A HN 0.097 nan 8.150 nan 0.000 0.445 243 R N -1.842 118.638 120.500 -0.034 0.000 2.096 243 R HA -0.179 4.161 4.340 0.000 0.000 0.240 243 R C 1.939 178.262 176.300 0.038 0.000 1.139 243 R CA 1.945 58.047 56.100 0.004 0.000 0.952 243 R CB -0.517 29.788 30.300 0.008 0.000 0.854 243 R HN 0.549 nan 8.270 nan 0.000 0.436 244 F N 0.864 120.787 119.950 -0.047 0.000 2.120 244 F HA -0.255 4.272 4.527 0.001 0.000 0.300 244 F C 1.867 177.655 175.800 -0.021 0.000 1.095 244 F CA 1.405 59.387 58.000 -0.030 0.000 1.249 244 F CB -0.097 38.885 39.000 -0.030 0.000 0.995 244 F HN 0.002 nan 8.300 nan 0.000 0.480 245 I N 0.226 120.849 120.570 0.089 0.000 2.226 245 I HA -0.291 3.879 4.170 0.000 0.000 0.245 245 I C 2.485 178.555 176.117 -0.078 0.000 1.100 245 I CA 1.320 62.626 61.300 0.010 0.000 1.374 245 I CB -1.424 36.631 38.000 0.093 0.000 1.057 245 I HN 0.260 nan 8.210 nan 0.000 0.413 246 L N 0.258 121.449 121.223 -0.053 0.000 2.046 246 L HA -0.242 4.098 4.340 0.000 0.000 0.208 246 L C 2.244 179.048 176.870 -0.111 0.000 1.077 246 L CA 1.413 56.216 54.840 -0.063 0.000 0.747 246 L CB -0.712 41.335 42.059 -0.020 0.000 0.896 246 L HN 0.231 nan 8.230 nan 0.000 0.432 247 D N -0.407 119.898 120.400 -0.159 0.000 2.144 247 D HA -0.126 4.514 4.640 0.000 0.000 0.199 247 D C 2.279 178.420 176.300 -0.266 0.000 0.984 247 D CA 1.390 55.268 54.000 -0.203 0.000 0.834 247 D CB 0.041 40.695 40.800 -0.243 0.000 0.955 247 D HN 0.213 nan 8.370 nan 0.000 0.465 248 S N -0.725 114.753 115.700 -0.370 0.000 2.501 248 S HA 0.028 4.498 4.470 0.000 0.000 0.220 248 S C 0.911 175.406 174.600 -0.175 0.000 0.997 248 S CA 0.005 58.002 58.200 -0.339 0.000 0.919 248 S CB 0.592 63.495 63.200 -0.495 0.000 0.778 248 S HN 0.216 nan 8.310 nan 0.000 0.523 249 C N 2.460 121.674 119.300 -0.144 0.000 2.647 249 C HA 0.603 5.064 4.460 0.000 0.000 0.273 249 C C 1.621 176.534 174.990 -0.127 0.000 1.088 249 C CA -0.984 57.971 59.018 -0.106 0.000 1.529 249 C CB -0.403 27.290 27.740 -0.078 0.000 1.810 249 C HN 0.620 nan 8.230 nan 0.000 0.422 250 Q N 1.712 121.447 119.800 -0.109 0.000 2.096 250 Q HA -0.156 4.184 4.340 0.000 0.000 0.208 250 Q C 2.110 177.994 176.000 -0.193 0.000 0.993 250 Q CA 2.472 58.211 55.803 -0.108 0.000 0.862 250 Q CB -0.944 27.760 28.738 -0.057 0.000 0.915 250 Q HN 0.976 nan 8.270 nan 0.000 0.416 251 G N -1.224 107.469 108.800 -0.178 0.000 2.776 251 G HA2 0.159 4.119 3.960 0.000 0.000 0.209 251 G HA3 0.159 4.119 3.960 0.000 0.000 0.209 251 G C 0.711 175.352 174.900 -0.431 0.000 1.145 251 G CA 0.569 45.526 45.100 -0.237 0.000 0.791 251 G HN 0.725 nan 8.290 nan 0.000 0.530 252 C N 1.017 120.071 119.300 -0.408 0.000 2.369 252 C HA 0.602 5.062 4.460 0.000 0.000 0.358 252 C C 0.467 175.202 174.990 -0.425 0.000 1.274 252 C CA -0.917 57.918 59.018 -0.305 0.000 1.935 252 C CB -0.032 27.634 27.740 -0.123 0.000 2.431 252 C HN 0.474 nan 8.230 nan 0.000 0.545 253 H N 3.698 122.781 119.070 0.021 0.000 2.575 253 H HA 0.385 4.941 4.556 0.000 0.000 0.256 253 H C 0.757 176.100 175.328 0.025 0.000 1.162 253 H CA 0.782 56.841 56.048 0.019 0.000 0.969 253 H CB 0.540 30.310 29.762 0.014 0.000 1.796 253 H HN 1.053 nan 8.280 nan 0.000 0.607 254 G N 0.062 108.937 108.800 0.126 0.000 2.351 254 G HA2 0.208 4.168 3.960 0.000 0.000 0.279 254 G HA3 0.208 4.168 3.960 0.000 0.000 0.279 254 G C -2.165 172.866 174.900 0.218 0.000 1.297 254 G CA -0.822 44.363 45.100 0.142 0.000 0.886 254 G HN 0.079 nan 8.290 nan 0.000 0.493 255 F N -0.141 119.831 119.950 0.036 0.000 2.628 255 F HA 0.726 5.253 4.527 0.000 0.000 0.309 255 F C -1.818 174.042 175.800 0.099 0.000 1.108 255 F CA -1.282 56.759 58.000 0.068 0.000 0.971 255 F CB 1.932 40.959 39.000 0.044 0.000 1.279 255 F HN 0.739 nan 8.300 nan 0.000 0.441 256 Y N 4.440 124.253 120.300 -0.812 0.000 2.335 256 Y HA 0.751 5.301 4.550 0.000 0.000 0.338 256 Y C -0.434 174.812 175.900 -1.090 0.000 0.977 256 Y CA -0.696 56.982 58.100 -0.704 0.000 1.114 256 Y CB 1.645 39.837 38.460 -0.448 0.000 1.182 256 Y HN 0.806 nan 8.280 nan 0.000 0.463 257 G N 2.565 110.635 108.800 -1.217 0.000 2.524 257 G HA2 0.649 4.609 3.960 0.000 0.000 0.310 257 G HA3 0.649 4.609 3.960 0.000 0.000 0.310 257 G C -0.915 173.575 174.900 -0.683 0.000 1.279 257 G CA -0.265 44.459 45.100 -0.627 0.000 0.974 257 G HN 0.968 nan 8.290 nan 0.000 0.484 258 A N 0.827 123.481 122.820 -0.277 0.000 1.791 258 A HA 0.482 4.802 4.320 0.000 0.000 0.177 258 A C 2.203 179.772 177.584 -0.025 0.000 1.851 258 A CA 1.353 53.278 52.037 -0.186 0.000 1.130 258 A CB -0.635 18.328 19.000 -0.061 0.000 0.958 258 A HN 0.950 nan 8.150 nan 0.000 0.637 259 S N 0.965 116.707 115.700 0.070 0.000 2.372 259 S HA -0.131 4.340 4.470 0.000 0.000 0.227 259 S C 1.521 176.159 174.600 0.065 0.000 1.044 259 S CA 1.914 60.163 58.200 0.081 0.000 1.050 259 S CB -0.655 62.613 63.200 0.115 0.000 0.901 259 S HN 1.040 nan 8.310 nan 0.000 0.447 263 R N 1.673 122.185 120.500 0.019 0.000 2.062 263 R HA 0.038 4.379 4.340 0.000 0.000 0.231 263 R C 2.253 178.571 176.300 0.031 0.000 1.136 263 R CA 1.680 57.800 56.100 0.032 0.000 0.948 263 R CB -0.374 29.955 30.300 0.048 0.000 0.845 263 R HN 0.166 nan 8.270 nan 0.000 0.430 264 L N 0.846 122.089 121.223 0.032 0.000 2.027 264 L HA 0.039 4.380 4.340 0.000 0.000 0.206 264 L C -0.810 176.073 176.870 0.022 0.000 1.074 264 L CA 1.572 56.429 54.840 0.028 0.000 0.745 264 L CB -1.209 40.867 42.059 0.029 0.000 0.898 264 L HN 0.335 nan 8.230 nan 0.000 0.433 265 P HA -0.169 nan 4.420 nan 0.000 0.215 265 P C 1.799 179.109 177.300 0.017 0.000 1.157 265 P CA 2.027 65.136 63.100 0.015 0.000 0.874 265 P CB -0.262 31.445 31.700 0.012 0.000 0.790 266 A N -0.501 122.330 122.820 0.018 0.000 1.873 266 A HA -0.229 4.091 4.320 0.000 0.000 0.215 266 A C 2.265 179.863 177.584 0.024 0.000 1.186 266 A CA 1.741 53.790 52.037 0.020 0.000 0.616 266 A CB -1.394 17.618 19.000 0.019 0.000 0.823 266 A HN 0.119 nan 8.150 nan 0.000 0.442 267 E N -0.302 119.913 120.200 0.025 0.000 2.048 267 E HA -0.269 4.081 4.350 0.000 0.000 0.202 267 E C 2.013 178.628 176.600 0.024 0.000 1.021 267 E CA 1.975 58.391 56.400 0.026 0.000 0.825 267 E CB -0.161 29.555 29.700 0.027 0.000 0.756 267 E HN 0.750 nan 8.360 nan 0.000 0.454 268 E N -0.530 119.683 120.200 0.021 0.000 2.150 268 E HA -0.153 4.197 4.350 0.000 0.000 0.193 268 E C 1.888 178.501 176.600 0.020 0.000 0.985 268 E CA 0.733 57.144 56.400 0.019 0.000 0.814 268 E CB -0.031 29.678 29.700 0.015 0.000 0.752 268 E HN 0.289 nan 8.360 nan 0.000 0.466 269 A N 0.949 123.782 122.820 0.022 0.000 1.897 269 A HA -0.092 4.228 4.320 0.000 0.000 0.215 269 A C 2.124 179.729 177.584 0.034 0.000 1.181 269 A CA 0.766 52.818 52.037 0.024 0.000 0.620 269 A CB -0.360 18.653 19.000 0.022 0.000 0.821 269 A HN 0.107 nan 8.150 nan 0.000 0.443 270 I N -1.028 119.564 120.570 0.036 0.000 2.252 270 I HA -0.201 3.969 4.170 0.000 0.000 0.245 270 I C 2.677 178.824 176.117 0.050 0.000 1.102 270 I CA 1.401 62.729 61.300 0.046 0.000 1.385 270 I CB -0.308 37.715 38.000 0.038 0.000 1.064 270 I HN 0.361 nan 8.210 nan 0.000 0.414 271 R N 0.862 121.385 120.500 0.039 0.000 2.080 271 R HA -0.170 4.170 4.340 0.000 0.000 0.236 271 R C 2.448 178.772 176.300 0.041 0.000 1.137 271 R CA 2.092 58.214 56.100 0.037 0.000 0.943 271 R CB -0.139 30.177 30.300 0.027 0.000 0.846 271 R HN 0.189 nan 8.270 nan 0.000 0.431 272 S N 0.448 116.168 115.700 0.033 0.000 2.368 272 S HA -0.192 4.279 4.470 0.000 0.000 0.225 272 S C 1.745 176.365 174.600 0.033 0.000 1.030 272 S CA 1.402 59.617 58.200 0.025 0.000 0.999 272 S CB -0.271 62.937 63.200 0.012 0.000 0.844 272 S HN 0.331 nan 8.310 nan 0.000 0.459 273 Q N 1.303 121.136 119.800 0.054 0.000 2.084 273 Q HA -0.088 4.253 4.340 0.000 0.000 0.202 273 Q C 2.066 178.183 176.000 0.195 0.000 0.978 273 Q CA 2.039 57.897 55.803 0.092 0.000 0.844 273 Q CB -1.003 27.815 28.738 0.133 0.000 0.898 273 Q HN 0.493 nan 8.270 nan 0.000 0.426 274 T N 0.719 115.374 114.554 0.170 0.000 2.708 274 T HA -0.112 4.238 4.350 0.000 0.000 0.266 274 T C 1.725 176.514 174.700 0.150 0.000 1.037 274 T CA 1.411 63.616 62.100 0.175 0.000 1.146 274 T CB -0.280 68.642 68.868 0.091 0.000 0.865 274 T HN 0.226 nan 8.240 nan 0.000 0.435 275 L N 0.739 122.014 121.223 0.087 0.000 2.083 275 L HA -0.079 4.262 4.340 0.000 0.000 0.209 275 L C 3.061 179.957 176.870 0.043 0.000 1.083 275 L CA 1.120 55.995 54.840 0.057 0.000 0.752 275 L CB -0.713 41.365 42.059 0.031 0.000 0.899 275 L HN 0.243 nan 8.230 nan 0.000 0.433 276 A N 0.028 122.854 122.820 0.011 0.000 1.883 276 A HA -0.235 4.085 4.320 0.000 0.000 0.217 276 A C 2.049 179.579 177.584 -0.090 0.000 1.186 276 A CA 1.689 53.681 52.037 -0.075 0.000 0.624 276 A CB -0.854 18.048 19.000 -0.163 0.000 0.822 276 A HN 0.289 nan 8.150 nan 0.000 0.444 277 F N 0.204 120.155 119.950 0.002 0.000 2.134 277 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 277 F C 2.301 178.102 175.800 0.002 0.000 1.097 277 F CA 1.668 59.670 58.000 0.002 0.000 1.264 277 F CB -0.057 38.945 39.000 0.003 0.000 1.001 277 F HN 0.043 nan 8.300 nan 0.000 0.479 278 K N -0.042 120.469 120.400 0.185 0.000 2.362 278 K HA 0.049 4.369 4.320 0.000 0.000 0.200 278 K C 1.963 178.602 176.600 0.064 0.000 1.046 278 K CA 0.920 57.269 56.287 0.104 0.000 0.952 278 K CB -0.604 31.940 32.500 0.075 0.000 0.753 278 K HN 0.238 nan 8.250 nan 0.000 0.466 279 A N 1.594 124.441 122.820 0.045 0.000 2.169 279 A HA 0.072 4.392 4.320 0.000 0.000 0.212 279 A C 1.184 178.776 177.584 0.014 0.000 1.153 279 A CA -0.221 51.827 52.037 0.018 0.000 0.756 279 A CB -0.523 18.477 19.000 -0.001 0.000 0.813 279 A HN 0.382 nan 8.150 nan 0.000 0.471 280 I N -1.840 118.746 120.570 0.026 0.000 2.692 280 I HA 0.400 4.570 4.170 0.000 0.000 0.284 280 I C -0.546 175.586 176.117 0.025 0.000 1.159 280 I CA -0.256 61.056 61.300 0.020 0.000 1.423 280 I CB 0.465 38.488 38.000 0.038 0.000 1.380 280 I HN -0.045 nan 8.210 nan 0.000 0.580 281 R N 5.929 126.438 120.500 0.015 0.000 2.502 281 R HA 0.350 4.690 4.340 0.000 0.000 0.300 281 R C -0.600 175.708 176.300 0.013 0.000 0.984 281 R CA -0.769 55.340 56.100 0.015 0.000 0.882 281 R CB 1.867 32.172 30.300 0.009 0.000 1.180 281 R HN 0.859 nan 8.270 nan 0.000 0.444 282 R N 1.814 122.323 120.500 0.016 0.000 2.784 282 R HA 0.055 4.395 4.340 0.000 0.000 0.266 282 R C 0.031 176.337 176.300 0.009 0.000 1.044 282 R CA -0.336 55.772 56.100 0.014 0.000 1.151 282 R CB 0.583 30.892 30.300 0.015 0.000 1.037 282 R HN 0.576 nan 8.270 nan 0.000 0.478 283 Q N 1.342 121.147 119.800 0.008 0.000 2.432 283 Q HA 0.216 4.556 4.340 0.000 0.000 0.264 283 Q C -1.993 174.010 176.000 0.006 0.000 1.035 283 Q CA -1.476 54.330 55.803 0.006 0.000 0.908 283 Q CB -0.334 28.407 28.738 0.005 0.000 1.280 283 Q HN 0.420 nan 8.270 nan 0.000 0.455 284 P HA 0.018 nan 4.420 nan 0.000 0.267 284 P C -0.822 176.481 177.300 0.005 0.000 1.200 284 P CA 0.226 63.329 63.100 0.004 0.000 0.772 284 P CB 0.454 32.156 31.700 0.003 0.000 0.855 285 A N 0.000 122.823 122.820 0.005 0.000 2.254 285 A HA 0.000 4.320 4.320 0.000 0.000 0.244 285 A CA 0.000 52.040 52.037 0.004 0.000 0.836 285 A CB 0.000 19.003 19.000 0.004 0.000 0.831 285 A HN 0.000 nan 8.150 nan 0.000 0.486