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 2vp2_1_A DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADL 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.710 174.700 0.016 0.000 1.109 12 T CA 0.000 62.100 62.100 0.000 0.000 1.349 12 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 13 K N 0.551 120.962 120.400 0.019 0.000 2.107 13 K HA 0.455 4.784 4.320 0.015 0.000 0.251 13 K C -0.488 176.171 176.600 0.098 0.000 1.012 13 K CA -0.867 55.453 56.287 0.056 0.000 0.920 13 K CB 0.527 33.071 32.500 0.073 0.000 1.033 13 K HN 0.632 nan 8.250 nan 0.000 0.478 14 Y N 0.886 121.192 120.300 0.011 0.000 2.511 14 Y HA 0.102 4.660 4.550 0.014 0.000 0.332 14 Y C 0.903 176.840 175.900 0.062 0.000 1.177 14 Y CA 1.077 59.194 58.100 0.027 0.000 1.422 14 Y CB 0.327 38.801 38.460 0.024 0.000 1.271 14 Y HN 0.849 nan 8.280 nan 0.000 0.550 15 A N 2.933 125.365 122.820 -0.647 0.000 3.601 15 A HA -0.321 4.008 4.320 0.015 0.000 0.266 15 A C 0.708 178.197 177.584 -0.157 0.000 1.077 15 A CA 0.980 52.751 52.037 -0.444 0.000 1.228 15 A CB -2.404 16.389 19.000 -0.345 0.000 1.099 15 A HN 0.817 nan 8.150 nan 0.000 0.916 16 E N -0.604 119.505 120.200 -0.152 0.000 2.415 16 E HA 0.352 4.711 4.350 0.015 0.000 0.263 16 E C 1.483 177.931 176.600 -0.254 0.000 0.995 16 E CA 1.214 57.417 56.400 -0.328 0.000 0.915 16 E CB -0.070 29.488 29.700 -0.237 0.000 0.951 16 E HN 1.788 nan 8.360 nan 0.000 0.449 17 G N 2.938 111.558 108.800 -0.301 0.000 2.199 17 G HA2 -0.339 3.630 3.960 0.015 0.000 0.254 17 G HA3 -0.339 3.630 3.960 0.015 0.000 0.254 17 G C 0.819 175.663 174.900 -0.093 0.000 0.982 17 G CA 0.791 45.795 45.100 -0.159 0.000 0.632 17 G HN 0.708 nan 8.290 nan 0.000 0.529 18 T N -2.540 111.962 114.554 -0.086 0.000 3.054 18 T HA 0.501 4.860 4.350 0.015 0.000 0.255 18 T C 0.531 175.225 174.700 -0.009 0.000 1.035 18 T CA 0.435 62.506 62.100 -0.049 0.000 0.941 18 T CB 0.573 69.394 68.868 -0.078 0.000 1.026 18 T HN 0.279 nan 8.240 nan 0.000 0.533 19 Q N 2.682 122.495 119.800 0.021 0.000 2.312 19 Q HA 0.495 4.844 4.340 0.015 0.000 0.263 19 Q C -2.577 173.468 176.000 0.075 0.000 0.995 19 Q CA -2.145 53.697 55.803 0.064 0.000 0.853 19 Q CB 2.296 31.110 28.738 0.127 0.000 1.300 19 Q HN 0.302 nan 8.270 nan 0.000 0.448 20 P HA 0.194 nan 4.420 nan 0.000 0.277 20 P C -0.243 177.146 177.300 0.149 0.000 1.271 20 P CA -0.657 62.511 63.100 0.113 0.000 0.795 20 P CB 0.580 32.344 31.700 0.108 0.000 1.101 21 F N 0.760 120.731 119.950 0.035 0.000 2.579 21 F HA -0.027 4.509 4.527 0.015 0.000 0.397 21 F C -0.033 175.788 175.800 0.035 0.000 1.027 21 F CA 1.423 59.444 58.000 0.036 0.000 1.217 21 F CB -0.032 38.982 39.000 0.022 0.000 0.986 21 F HN 0.113 nan 8.300 nan 0.000 0.551 22 T N 6.251 120.664 114.554 -0.235 0.000 2.841 22 T HA 0.511 4.870 4.350 0.015 0.000 0.285 22 T C -0.845 173.783 174.700 -0.120 0.000 0.991 22 T CA -0.643 61.414 62.100 -0.071 0.000 0.966 22 T CB 1.506 70.365 68.868 -0.015 0.000 0.962 22 T HN 0.334 nan 8.240 nan 0.000 0.438 23 V N 4.759 124.685 119.914 0.020 0.000 2.435 23 V HA 0.532 4.661 4.120 0.015 0.000 0.290 23 V C -0.361 175.776 176.094 0.073 0.000 1.030 23 V CA -0.855 61.474 62.300 0.048 0.000 0.881 23 V CB 1.406 33.286 31.823 0.095 0.000 0.983 23 V HN 0.701 nan 8.190 nan 0.000 0.445 24 L N 5.358 126.642 121.223 0.103 0.000 2.322 24 L HA 0.581 4.929 4.340 0.015 0.000 0.281 24 L C -0.705 176.252 176.870 0.144 0.000 1.014 24 L CA -0.653 54.278 54.840 0.151 0.000 0.815 24 L CB 1.636 43.842 42.059 0.245 0.000 1.247 24 L HN 0.359 nan 8.230 nan 0.000 0.421 25 I N 3.010 123.672 120.570 0.153 0.000 2.304 25 I HA 0.378 4.556 4.170 0.015 0.000 0.291 25 I C 0.193 176.424 176.117 0.190 0.000 1.018 25 I CA -0.172 61.218 61.300 0.151 0.000 1.260 25 I CB 0.915 39.020 38.000 0.176 0.000 1.390 25 I HN 0.625 nan 8.210 nan 0.000 0.475 26 E N 3.771 124.087 120.200 0.194 0.000 2.299 26 E HA 0.864 5.223 4.350 0.015 0.000 0.265 26 E C -0.121 176.677 176.600 0.330 0.000 0.911 26 E CA -0.692 55.882 56.400 0.289 0.000 0.789 26 E CB 3.151 33.005 29.700 0.256 0.000 1.246 26 E HN 0.804 nan 8.360 nan 0.000 0.427 27 G N 1.285 110.303 108.800 0.364 0.000 2.339 27 G HA2 -0.002 3.966 3.960 0.015 0.000 0.302 27 G HA3 -0.002 3.966 3.960 0.015 0.000 0.302 27 G C -0.869 174.009 174.900 -0.037 0.000 1.425 27 G CA -0.974 44.257 45.100 0.217 0.000 0.899 27 G HN 0.316 nan 8.290 nan 0.000 0.619 28 N N -0.671 117.894 118.700 -0.224 0.000 2.340 28 N HA 0.227 4.976 4.740 0.015 0.000 0.236 28 N C 1.139 176.691 175.510 0.069 0.000 1.296 28 N CA -0.291 52.638 53.050 -0.203 0.000 0.896 28 N CB 0.181 38.604 38.487 -0.106 0.000 1.127 28 N HN 0.488 nan 8.380 nan 0.000 0.442 29 I N 0.671 121.341 120.570 0.167 0.000 2.948 29 I HA -0.121 4.058 4.170 0.015 0.000 0.303 29 I C 1.713 177.916 176.117 0.143 0.000 1.224 29 I CA 1.005 62.442 61.300 0.228 0.000 1.442 29 I CB -0.145 38.031 38.000 0.294 0.000 1.328 29 I HN 0.781 nan 8.210 nan 0.000 0.578 30 G N 3.756 112.635 108.800 0.130 0.000 2.196 30 G HA2 -0.373 3.596 3.960 0.015 0.000 0.268 30 G HA3 -0.373 3.596 3.960 0.015 0.000 0.268 30 G C 1.057 175.996 174.900 0.065 0.000 0.975 30 G CA 0.841 45.991 45.100 0.083 0.000 0.648 30 G HN 0.832 nan 8.290 nan 0.000 0.538 31 S N -0.617 115.124 115.700 0.068 0.000 2.515 31 S HA 0.362 4.841 4.470 0.015 0.000 0.231 31 S C 2.105 176.733 174.600 0.047 0.000 0.987 31 S CA 1.332 59.557 58.200 0.042 0.000 0.936 31 S CB 0.006 63.221 63.200 0.025 0.000 0.766 31 S HN 2.380 nan 8.310 nan 0.000 0.528 32 G N 1.144 109.985 108.800 0.069 0.000 2.138 32 G HA2 -0.218 3.750 3.960 0.015 0.000 0.193 32 G HA3 -0.218 3.750 3.960 0.015 0.000 0.193 32 G C 0.619 175.591 174.900 0.121 0.000 0.998 32 G CA 0.177 45.327 45.100 0.083 0.000 0.668 32 G HN 0.490 nan 8.290 nan 0.000 0.516 33 K N -0.251 120.222 120.400 0.122 0.000 2.009 33 K HA -0.101 4.228 4.320 0.015 0.000 0.210 33 K C 2.582 179.283 176.600 0.169 0.000 1.049 33 K CA 1.999 58.380 56.287 0.157 0.000 0.929 33 K CB -0.384 32.206 32.500 0.150 0.000 0.714 33 K HN 0.334 nan 8.250 nan 0.000 0.440 34 T N 0.850 115.468 114.554 0.107 0.000 2.684 34 T HA -0.148 4.211 4.350 0.015 0.000 0.267 34 T C 1.996 176.724 174.700 0.046 0.000 1.036 34 T CA 1.916 64.056 62.100 0.068 0.000 1.148 34 T CB -0.490 68.397 68.868 0.031 0.000 0.863 34 T HN 0.294 nan 8.240 nan 0.000 0.436 35 T N 1.021 115.594 114.554 0.033 0.000 2.635 35 T HA -0.181 4.178 4.350 0.015 0.000 0.267 35 T C 1.604 176.234 174.700 -0.117 0.000 1.040 35 T CA 1.686 63.760 62.100 -0.044 0.000 1.156 35 T CB -0.644 68.222 68.868 -0.004 0.000 0.863 35 T HN 0.468 nan 8.240 nan 0.000 0.430 36 Y N 1.483 121.754 120.300 -0.048 0.000 2.114 36 Y HA -0.137 4.422 4.550 0.016 0.000 0.282 36 Y C 2.113 178.079 175.900 0.111 0.000 1.165 36 Y CA 1.204 59.341 58.100 0.061 0.000 1.148 36 Y CB -0.528 38.033 38.460 0.169 0.000 0.972 36 Y HN 0.138 nan 8.280 nan 0.000 0.504 37 L N 0.156 121.505 121.223 0.210 0.000 2.131 37 L HA -0.278 4.071 4.340 0.015 0.000 0.210 37 L C 1.933 178.876 176.870 0.120 0.000 1.092 37 L CA 1.288 56.268 54.840 0.234 0.000 0.759 37 L CB -0.570 41.599 42.059 0.184 0.000 0.903 37 L HN 0.287 nan 8.230 nan 0.000 0.435 38 N N -0.576 118.087 118.700 -0.062 0.000 2.289 38 N HA -0.180 4.569 4.740 0.015 0.000 0.184 38 N C 1.581 177.001 175.510 -0.150 0.000 1.016 38 N CA 1.073 54.056 53.050 -0.112 0.000 0.872 38 N CB -0.451 37.941 38.487 -0.159 0.000 0.973 38 N HN 0.511 nan 8.380 nan 0.000 0.433 39 H N -1.486 117.494 119.070 -0.150 0.000 2.518 39 H HA -0.029 4.535 4.556 0.014 0.000 0.292 39 H C 0.761 175.877 175.328 -0.353 0.000 1.068 39 H CA 0.775 56.637 56.048 -0.310 0.000 1.275 39 H CB -0.136 29.322 29.762 -0.507 0.000 1.375 39 H HN 0.225 nan 8.280 nan 0.000 0.563 40 F N -0.300 119.658 119.950 0.013 0.000 2.727 40 F HA 0.081 4.617 4.527 0.014 0.000 0.302 40 F C 2.023 177.814 175.800 -0.015 0.000 1.097 40 F CA 0.019 58.070 58.000 0.086 0.000 1.330 40 F CB 0.422 39.479 39.000 0.096 0.000 1.084 40 F HN 0.131 nan 8.300 nan 0.000 0.578 41 E N 1.467 121.683 120.200 0.028 0.000 2.204 41 E HA -0.199 4.160 4.350 0.015 0.000 0.194 41 E C 2.220 178.743 176.600 -0.128 0.000 0.989 41 E CA 1.171 57.554 56.400 -0.029 0.000 0.824 41 E CB 0.112 29.784 29.700 -0.047 0.000 0.756 41 E HN 0.457 nan 8.360 nan 0.000 0.477 42 K N -0.317 119.880 120.400 -0.338 0.000 2.103 42 K HA -0.157 4.171 4.320 0.015 0.000 0.204 42 K C 1.589 177.965 176.600 -0.372 0.000 1.052 42 K CA 1.298 57.338 56.287 -0.411 0.000 0.945 42 K CB -0.629 31.576 32.500 -0.492 0.000 0.722 42 K HN 0.250 nan 8.250 nan 0.000 0.443 43 Y N 2.285 122.620 120.300 0.058 0.000 2.538 43 Y HA -0.124 4.434 4.550 0.014 0.000 0.287 43 Y C 2.178 178.116 175.900 0.063 0.000 1.157 43 Y CA 0.844 58.988 58.100 0.073 0.000 1.338 43 Y CB -0.481 38.046 38.460 0.111 0.000 0.970 43 Y HN 0.105 nan 8.280 nan 0.000 0.564 44 K N 1.545 122.017 120.400 0.119 0.000 2.585 44 K HA -0.147 4.181 4.320 0.015 0.000 0.194 44 K C 0.403 177.046 176.600 0.071 0.000 1.037 44 K CA 0.989 57.334 56.287 0.096 0.000 0.964 44 K CB -0.394 32.133 32.500 0.045 0.000 0.787 44 K HN 0.547 nan 8.250 nan 0.000 0.488 45 N N 0.193 118.936 118.700 0.072 0.000 2.467 45 N HA -0.040 4.708 4.740 0.015 0.000 0.184 45 N C 0.219 175.765 175.510 0.060 0.000 1.106 45 N CA 0.469 53.552 53.050 0.054 0.000 0.892 45 N CB 0.405 38.920 38.487 0.046 0.000 0.969 45 N HN 0.230 nan 8.380 nan 0.000 0.454 46 D N -0.056 120.395 120.400 0.084 0.000 2.479 46 D HA 0.199 4.847 4.640 0.015 0.000 0.216 46 D C 0.062 176.404 176.300 0.071 0.000 1.110 46 D CA 0.293 54.336 54.000 0.072 0.000 0.841 46 D CB 1.615 42.461 40.800 0.077 0.000 1.040 46 D HN 0.170 nan 8.370 nan 0.000 0.505 47 I N 1.035 121.657 120.570 0.087 0.000 2.498 47 I HA 0.191 4.370 4.170 0.015 0.000 0.290 47 I C -0.340 175.806 176.117 0.049 0.000 1.032 47 I CA -0.915 60.425 61.300 0.067 0.000 1.073 47 I CB 3.002 41.053 38.000 0.085 0.000 1.251 47 I HN -0.104 nan 8.210 nan 0.000 0.426 48 C N 8.026 127.344 119.300 0.031 0.000 2.349 48 C HA 0.529 4.998 4.460 0.015 0.000 0.348 48 C C -0.090 174.903 174.990 0.006 0.000 1.223 48 C CA -0.423 58.607 59.018 0.020 0.000 1.746 48 C CB -1.248 26.503 27.740 0.020 0.000 2.360 48 C HN 0.624 nan 8.230 nan 0.000 0.533 49 L N 7.442 128.670 121.223 0.007 0.000 2.294 49 L HA 0.471 4.820 4.340 0.015 0.000 0.283 49 L C -0.403 176.461 176.870 -0.010 0.000 1.015 49 L CA -0.243 54.598 54.840 0.001 0.000 0.831 49 L CB 1.063 43.136 42.059 0.024 0.000 1.217 49 L HN 0.553 nan 8.230 nan 0.000 0.420 50 L N 4.085 125.294 121.223 -0.022 0.000 2.313 50 L HA 0.442 4.790 4.340 0.015 0.000 0.273 50 L C 0.340 177.182 176.870 -0.047 0.000 1.028 50 L CA -0.288 54.526 54.840 -0.044 0.000 0.871 50 L CB 1.262 43.282 42.059 -0.064 0.000 1.242 50 L HN 0.603 nan 8.230 nan 0.000 0.434 51 T N -1.598 112.928 114.554 -0.047 0.000 2.950 51 T HA 0.433 4.792 4.350 0.015 0.000 0.288 51 T C 0.184 174.831 174.700 -0.089 0.000 1.035 51 T CA -0.650 61.425 62.100 -0.041 0.000 1.028 51 T CB 1.945 70.805 68.868 -0.013 0.000 1.109 51 T HN 0.594 nan 8.240 nan 0.000 0.514 52 E N 1.299 121.443 120.200 -0.093 0.000 2.230 52 E HA -0.116 4.243 4.350 0.015 0.000 0.206 52 E C -1.683 174.751 176.600 -0.277 0.000 1.309 52 E CA 0.267 56.581 56.400 -0.144 0.000 0.697 52 E CB -0.376 29.265 29.700 -0.098 0.000 1.146 52 E HN 0.650 nan 8.360 nan 0.000 0.363 53 P HA -0.105 nan 4.420 nan 0.000 0.229 53 P C 1.305 177.785 177.300 -1.366 0.000 1.160 53 P CA 1.006 63.652 63.100 -0.757 0.000 0.777 53 P CB 0.104 31.383 31.700 -0.702 0.000 0.814 54 V N 0.353 119.663 119.914 -1.006 0.000 2.453 54 V HA -0.224 3.904 4.120 0.015 0.000 0.252 54 V C 2.466 178.374 176.094 -0.310 0.000 1.068 54 V CA 1.740 63.679 62.300 -0.602 0.000 1.070 54 V CB -1.468 30.292 31.823 -0.105 0.000 0.664 54 V HN 0.082 nan 8.190 nan 0.000 0.461 55 E N 0.882 120.910 120.200 -0.285 0.000 2.110 55 E HA -0.180 4.178 4.350 0.015 0.000 0.193 55 E C 2.195 178.740 176.600 -0.093 0.000 0.988 55 E CA 1.215 57.537 56.400 -0.131 0.000 0.804 55 E CB -0.254 29.380 29.700 -0.110 0.000 0.745 55 E HN 0.657 nan 8.360 nan 0.000 0.458 56 K N -0.264 120.018 120.400 -0.197 0.000 2.148 56 K HA -0.108 4.220 4.320 0.015 0.000 0.204 56 K C 1.873 178.623 176.600 0.250 0.000 1.050 56 K CA 0.961 57.240 56.287 -0.013 0.000 0.942 56 K CB -0.049 32.406 32.500 -0.075 0.000 0.724 56 K HN 0.177 nan 8.250 nan 0.000 0.446 57 W N 0.921 122.303 121.300 0.137 0.000 2.584 57 W HA 0.050 4.721 4.660 0.017 0.000 0.264 57 W C 1.415 178.014 176.519 0.134 0.000 1.264 57 W CA 0.278 57.720 57.345 0.162 0.000 1.306 57 W CB -0.471 29.066 29.460 0.129 0.000 1.110 57 W HN 0.043 nan 8.180 nan 0.000 0.606 58 R N -0.013 120.646 120.500 0.265 0.000 2.275 58 R HA -0.031 4.317 4.340 0.015 0.000 0.199 58 R C 0.177 176.529 176.300 0.086 0.000 0.989 58 R CA 0.485 56.681 56.100 0.160 0.000 1.016 58 R CB -0.185 30.181 30.300 0.110 0.000 0.918 58 R HN -0.124 nan 8.270 nan 0.000 0.473 59 N N 0.011 118.760 118.700 0.082 0.000 2.701 59 N HA 0.067 4.816 4.740 0.015 0.000 0.258 59 N C -1.784 173.739 175.510 0.023 0.000 1.262 59 N CA -0.238 52.832 53.050 0.034 0.000 0.780 59 N CB 1.526 40.028 38.487 0.025 0.000 1.380 59 N HN -0.246 nan 8.380 nan 0.000 0.548 60 V N 3.497 123.389 119.914 -0.037 0.000 2.240 60 V HA 0.367 4.495 4.120 0.015 0.000 0.265 60 V C 0.163 176.209 176.094 -0.081 0.000 1.073 60 V CA -0.924 61.305 62.300 -0.119 0.000 0.857 60 V CB 0.190 31.806 31.823 -0.345 0.000 1.114 60 V HN 0.696 nan 8.190 nan 0.000 0.469 61 N N 4.393 123.072 118.700 -0.035 0.000 2.686 61 N HA -0.256 4.493 4.740 0.015 0.000 0.261 61 N C 1.272 176.769 175.510 -0.022 0.000 1.001 61 N CA 1.354 54.392 53.050 -0.020 0.000 0.764 61 N CB -0.828 37.648 38.487 -0.018 0.000 0.898 61 N HN 1.283 nan 8.380 nan 0.000 0.544 62 G N -2.594 106.194 108.800 -0.019 0.000 2.420 62 G HA2 -0.340 3.629 3.960 0.015 0.000 0.221 62 G HA3 -0.340 3.629 3.960 0.015 0.000 0.221 62 G C 0.030 174.910 174.900 -0.032 0.000 1.117 62 G CA 0.063 45.151 45.100 -0.020 0.000 0.657 62 G HN 0.482 nan 8.290 nan 0.000 0.512 63 V N 2.589 122.474 119.914 -0.048 0.000 2.521 63 V HA 0.379 4.508 4.120 0.015 0.000 0.286 63 V C 0.561 176.612 176.094 -0.072 0.000 1.034 63 V CA -0.233 62.022 62.300 -0.075 0.000 1.045 63 V CB 1.466 33.238 31.823 -0.085 0.000 0.974 63 V HN 0.471 nan 8.190 nan 0.000 0.480 64 N N 4.680 123.328 118.700 -0.086 0.000 2.521 64 N HA 0.238 4.987 4.740 0.015 0.000 0.236 64 N C 0.715 176.171 175.510 -0.089 0.000 1.067 64 N CA -0.034 52.990 53.050 -0.043 0.000 0.939 64 N CB 0.876 39.345 38.487 -0.031 0.000 1.201 64 N HN 0.691 nan 8.380 nan 0.000 0.511 65 L N 2.397 123.621 121.223 0.003 0.000 2.156 65 L HA -0.126 4.223 4.340 0.015 0.000 0.208 65 L C 1.957 178.904 176.870 0.128 0.000 1.095 65 L CA 0.493 55.363 54.840 0.050 0.000 0.770 65 L CB -0.131 42.062 42.059 0.224 0.000 0.914 65 L HN 0.433 nan 8.230 nan 0.000 0.439 66 L N 0.229 121.595 121.223 0.238 0.000 2.017 66 L HA -0.242 4.107 4.340 0.015 0.000 0.208 66 L C 2.455 179.330 176.870 0.008 0.000 1.073 66 L CA 1.826 56.747 54.840 0.135 0.000 0.745 66 L CB -0.458 41.806 42.059 0.342 0.000 0.894 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 E N -0.750 119.468 120.200 0.030 0.000 2.051 67 E HA -0.234 4.125 4.350 0.015 0.000 0.192 67 E C 2.242 178.771 176.600 -0.118 0.000 0.991 67 E CA 1.545 57.944 56.400 -0.001 0.000 0.799 67 E CB -0.181 29.494 29.700 -0.042 0.000 0.748 67 E HN 0.546 nan 8.360 nan 0.000 0.449 68 L N 0.539 121.578 121.223 -0.308 0.000 2.141 68 L HA -0.143 4.206 4.340 0.015 0.000 0.209 68 L C 2.697 179.364 176.870 -0.339 0.000 1.094 68 L CA 0.652 55.147 54.840 -0.574 0.000 0.763 68 L CB -0.312 40.908 42.059 -1.398 0.000 0.908 68 L HN 0.333 nan 8.230 nan 0.000 0.437 69 M N -1.116 118.317 119.600 -0.278 0.000 2.229 69 M HA -0.219 4.270 4.480 0.015 0.000 0.264 69 M C 2.154 178.265 176.300 -0.314 0.000 1.063 69 M CA 1.965 57.084 55.300 -0.302 0.000 1.114 69 M CB -0.322 31.806 32.600 -0.786 0.000 1.387 69 M HN 0.200 nan 8.290 nan 0.000 0.420 70 Y N 0.296 120.483 120.300 -0.189 0.000 2.243 70 Y HA -0.124 4.433 4.550 0.011 0.000 0.293 70 Y C 2.470 178.315 175.900 -0.092 0.000 1.124 70 Y CA 1.125 59.141 58.100 -0.139 0.000 1.159 70 Y CB -0.066 38.322 38.460 -0.120 0.000 1.008 70 Y HN 0.189 nan 8.280 nan 0.000 0.527 71 K N -0.624 119.812 120.400 0.061 0.000 2.097 71 K HA -0.168 4.161 4.320 0.015 0.000 0.206 71 K C 0.015 176.643 176.600 0.048 0.000 1.049 71 K CA 1.577 57.881 56.287 0.028 0.000 0.933 71 K CB 0.043 32.531 32.500 -0.019 0.000 0.717 71 K HN 0.046 nan 8.250 nan 0.000 0.442 72 D N -1.266 119.178 120.400 0.074 0.000 2.846 72 D HA 0.155 4.804 4.640 0.015 0.000 0.279 72 D C -2.321 174.087 176.300 0.179 0.000 1.222 72 D CA -1.946 52.148 54.000 0.156 0.000 0.769 72 D CB 1.030 41.998 40.800 0.280 0.000 1.299 72 D HN -0.207 nan 8.370 nan 0.000 0.537 73 P HA -0.160 nan 4.420 nan 0.000 0.215 73 P C 1.237 178.564 177.300 0.046 0.000 1.157 73 P CA 1.117 64.237 63.100 0.033 0.000 0.874 73 P CB 0.300 31.993 31.700 -0.013 0.000 0.790 74 K N -0.249 120.173 120.400 0.036 0.000 2.360 74 K HA -0.140 4.188 4.320 0.015 0.000 0.201 74 K C 1.959 178.547 176.600 -0.020 0.000 1.046 74 K CA 0.987 57.281 56.287 0.011 0.000 0.945 74 K CB -0.162 32.343 32.500 0.009 0.000 0.750 74 K HN 0.268 nan 8.250 nan 0.000 0.464 75 K N -0.836 119.553 120.400 -0.019 0.000 2.313 75 K HA -0.008 4.320 4.320 0.015 0.000 0.197 75 K C 1.021 177.415 176.600 -0.343 0.000 1.061 75 K CA 0.193 56.368 56.287 -0.187 0.000 0.980 75 K CB 0.292 32.676 32.500 -0.194 0.000 0.888 75 K HN 0.075 nan 8.250 nan 0.000 0.502 76 W N 0.162 121.445 121.300 -0.029 0.000 3.058 76 W HA 0.324 4.991 4.660 0.011 0.000 0.306 76 W C 1.796 178.304 176.519 -0.018 0.000 1.188 76 W CA 0.166 57.496 57.345 -0.025 0.000 1.651 76 W CB 0.433 29.867 29.460 -0.043 0.000 1.051 76 W HN 0.078 nan 8.180 nan 0.000 0.592 77 A N 0.567 123.462 122.820 0.125 0.000 1.873 77 A HA -0.277 4.052 4.320 0.015 0.000 0.218 77 A C 2.043 179.700 177.584 0.122 0.000 1.193 77 A CA 1.931 54.018 52.037 0.083 0.000 0.629 77 A CB -0.781 18.245 19.000 0.043 0.000 0.826 77 A HN 0.147 nan 8.150 nan 0.000 0.447 78 M N 0.042 119.675 119.600 0.055 0.000 2.115 78 M HA -0.106 4.383 4.480 0.015 0.000 0.258 78 M C -0.612 175.700 176.300 0.019 0.000 1.071 78 M CA 2.151 57.462 55.300 0.019 0.000 1.100 78 M CB -1.962 30.619 32.600 -0.032 0.000 1.292 78 M HN 0.253 nan 8.290 nan 0.000 0.415 79 P HA -0.173 nan 4.420 nan 0.000 0.218 79 P C 1.817 179.180 177.300 0.106 0.000 1.149 79 P CA 1.301 64.423 63.100 0.037 0.000 0.817 79 P CB -0.519 31.200 31.700 0.032 0.000 0.785 80 F N 1.429 121.397 119.950 0.029 0.000 2.075 80 F HA -0.190 4.346 4.527 0.015 0.000 0.297 80 F C 2.416 178.113 175.800 -0.171 0.000 1.113 80 F CA 1.672 59.641 58.000 -0.052 0.000 1.218 80 F CB -0.770 38.187 39.000 -0.071 0.000 0.984 80 F HN -0.230 nan 8.300 nan 0.000 0.472 81 Q N 0.204 120.009 119.800 0.009 0.000 2.152 81 Q HA -0.216 4.133 4.340 0.015 0.000 0.206 81 Q C 2.578 178.424 176.000 -0.256 0.000 0.985 81 Q CA 1.711 57.427 55.803 -0.145 0.000 0.863 81 Q CB -1.124 27.612 28.738 -0.003 0.000 0.904 81 Q HN 0.513 nan 8.270 nan 0.000 0.422 82 S N -0.750 114.831 115.700 -0.199 0.000 2.402 82 S HA -0.165 4.314 4.470 0.015 0.000 0.229 82 S C 1.820 176.276 174.600 -0.241 0.000 1.021 82 S CA 0.810 58.855 58.200 -0.258 0.000 0.974 82 S CB -0.198 62.872 63.200 -0.216 0.000 0.800 82 S HN 0.469 nan 8.310 nan 0.000 0.484 83 Y N 1.437 121.519 120.300 -0.363 0.000 2.365 83 Y HA 0.181 4.739 4.550 0.013 0.000 0.293 83 Y C 2.208 177.858 175.900 -0.417 0.000 1.119 83 Y CA 0.763 58.662 58.100 -0.335 0.000 1.203 83 Y CB -0.470 37.825 38.460 -0.275 0.000 1.026 83 Y HN 0.109 nan 8.280 nan 0.000 0.549 84 V N -0.184 119.281 119.914 -0.747 0.000 2.252 84 V HA -0.396 3.733 4.120 0.015 0.000 0.249 84 V C 2.252 178.113 176.094 -0.389 0.000 1.056 84 V CA 2.634 64.430 62.300 -0.840 0.000 1.022 84 V CB -1.160 29.994 31.823 -1.115 0.000 0.641 84 V HN 0.464 nan 8.190 nan 0.000 0.445 85 T N 0.422 114.780 114.554 -0.327 0.000 2.635 85 T HA -0.269 4.090 4.350 0.015 0.000 0.267 85 T C 1.866 176.432 174.700 -0.222 0.000 1.040 85 T CA 2.111 64.082 62.100 -0.216 0.000 1.156 85 T CB -0.474 68.235 68.868 -0.266 0.000 0.863 85 T HN 0.327 nan 8.240 nan 0.000 0.430 86 L N 1.651 122.691 121.223 -0.304 0.000 2.012 86 L HA -0.158 4.191 4.340 0.015 0.000 0.210 86 L C 2.720 179.437 176.870 -0.255 0.000 1.073 86 L CA 2.531 57.203 54.840 -0.280 0.000 0.748 86 L CB -1.336 40.538 42.059 -0.308 0.000 0.891 86 L HN 0.488 nan 8.230 nan 0.000 0.431 87 T N -3.840 110.506 114.554 -0.346 0.000 2.867 87 T HA -0.172 4.187 4.350 0.015 0.000 0.268 87 T C 1.908 176.534 174.700 -0.124 0.000 1.057 87 T CA 1.339 63.297 62.100 -0.237 0.000 1.136 87 T CB -0.408 68.359 68.868 -0.170 0.000 0.874 87 T HN 0.207 nan 8.240 nan 0.000 0.466 88 M N 0.691 120.238 119.600 -0.088 0.000 2.086 88 M HA 0.094 4.583 4.480 0.015 0.000 0.261 88 M C 2.272 178.542 176.300 -0.050 0.000 1.067 88 M CA 0.990 56.230 55.300 -0.100 0.000 1.116 88 M CB -1.447 31.137 32.600 -0.027 0.000 1.348 88 M HN 0.248 nan 8.290 nan 0.000 0.407 89 L N 0.608 121.837 121.223 0.010 0.000 2.043 89 L HA -0.226 4.123 4.340 0.015 0.000 0.212 89 L C 2.495 179.393 176.870 0.047 0.000 1.075 89 L CA 1.888 56.765 54.840 0.061 0.000 0.752 89 L CB -1.330 40.738 42.059 0.015 0.000 0.891 89 L HN 0.436 nan 8.230 nan 0.000 0.432 90 Q N -1.669 118.121 119.800 -0.017 0.000 2.170 90 Q HA -0.160 4.189 4.340 0.015 0.000 0.203 90 Q C 2.249 178.237 176.000 -0.019 0.000 0.976 90 Q CA 1.736 57.536 55.803 -0.005 0.000 0.858 90 Q CB -0.108 28.607 28.738 -0.039 0.000 0.907 90 Q HN 0.473 nan 8.270 nan 0.000 0.433 91 S N -0.259 115.389 115.700 -0.086 0.000 2.348 91 S HA -0.101 4.378 4.470 0.015 0.000 0.219 91 S C 1.665 176.204 174.600 -0.102 0.000 1.033 91 S CA 0.603 58.727 58.200 -0.127 0.000 0.974 91 S CB -0.290 62.780 63.200 -0.217 0.000 0.868 91 S HN 0.427 nan 8.310 nan 0.000 0.459 92 H N 1.560 120.609 119.070 -0.034 0.000 2.394 92 H HA -0.086 4.478 4.556 0.014 0.000 0.297 92 H C 2.442 177.753 175.328 -0.027 0.000 1.113 92 H CA 1.933 57.955 56.048 -0.044 0.000 1.277 92 H CB -0.693 29.018 29.762 -0.085 0.000 1.370 92 H HN 0.579 nan 8.280 nan 0.000 0.506 93 T N -2.110 112.513 114.554 0.115 0.000 3.069 93 T HA 0.467 4.826 4.350 0.015 0.000 0.252 93 T C 0.959 175.675 174.700 0.027 0.000 1.053 93 T CA 0.200 62.335 62.100 0.058 0.000 0.964 93 T CB -0.057 68.882 68.868 0.118 0.000 1.005 93 T HN 0.370 nan 8.240 nan 0.000 0.532 94 A N 4.115 126.955 122.820 0.035 0.000 2.567 94 A HA 0.427 4.755 4.320 0.015 0.000 0.240 94 A C -1.921 175.669 177.584 0.009 0.000 1.053 94 A CA -0.952 51.099 52.037 0.023 0.000 0.755 94 A CB -0.217 18.786 19.000 0.006 0.000 0.978 94 A HN 0.418 nan 8.150 nan 0.000 0.507 95 P HA 0.353 nan 4.420 nan 0.000 0.278 95 P C -0.273 177.032 177.300 0.008 0.000 1.238 95 P CA 0.046 63.146 63.100 -0.001 0.000 0.794 95 P CB 1.427 33.128 31.700 0.002 0.000 0.955 96 T N 1.119 115.679 114.554 0.010 0.000 2.932 96 T HA 0.259 4.617 4.350 0.015 0.000 0.318 96 T C 0.427 175.137 174.700 0.017 0.000 1.265 96 T CA -0.591 61.518 62.100 0.016 0.000 1.036 96 T CB 0.615 69.496 68.868 0.021 0.000 1.209 96 T HN 0.199 nan 8.240 nan 0.000 0.484 97 N N 1.799 120.510 118.700 0.018 0.000 2.280 97 N HA 0.137 4.886 4.740 0.015 0.000 0.192 97 N C -0.009 175.514 175.510 0.023 0.000 1.109 97 N CA 0.205 53.266 53.050 0.018 0.000 0.855 97 N CB 0.423 38.920 38.487 0.016 0.000 0.974 97 N HN 0.523 nan 8.380 nan 0.000 0.482 98 K N 0.804 121.221 120.400 0.028 0.000 2.154 98 K HA 0.223 4.552 4.320 0.015 0.000 0.264 98 K C 0.704 177.327 176.600 0.039 0.000 1.008 98 K CA -0.267 56.039 56.287 0.033 0.000 0.937 98 K CB 1.379 33.901 32.500 0.035 0.000 1.002 98 K HN -0.138 nan 8.250 nan 0.000 0.469 99 K N 0.684 121.106 120.400 0.037 0.000 2.487 99 K HA 0.015 4.343 4.320 0.015 0.000 0.192 99 K C -0.144 176.496 176.600 0.067 0.000 1.027 99 K CA 0.259 56.571 56.287 0.042 0.000 1.054 99 K CB 0.013 32.524 32.500 0.018 0.000 0.824 99 K HN 0.233 nan 8.250 nan 0.000 0.510 100 L N 0.239 121.504 121.223 0.069 0.000 2.482 100 L HA 0.313 4.661 4.340 0.015 0.000 0.263 100 L C -1.758 175.155 176.870 0.072 0.000 0.957 100 L CA -0.587 54.312 54.840 0.098 0.000 0.836 100 L CB 1.906 44.002 42.059 0.060 0.000 1.324 100 L HN -0.249 nan 8.230 nan 0.000 0.406 101 K N 5.178 125.629 120.400 0.085 0.000 2.292 101 K HA 0.726 5.055 4.320 0.015 0.000 0.257 101 K C -1.578 175.035 176.600 0.022 0.000 0.940 101 K CA -0.559 55.753 56.287 0.042 0.000 0.811 101 K CB 1.243 33.770 32.500 0.044 0.000 1.120 101 K HN 0.689 nan 8.250 nan 0.000 0.428 102 I N 4.859 125.416 120.570 -0.022 0.000 2.447 102 I HA 0.340 4.518 4.170 0.015 0.000 0.287 102 I C -0.551 175.556 176.117 -0.016 0.000 1.023 102 I CA -0.710 60.564 61.300 -0.044 0.000 1.083 102 I CB 1.948 39.840 38.000 -0.180 0.000 1.245 102 I HN 0.545 nan 8.210 nan 0.000 0.434 103 M N 4.792 124.399 119.600 0.012 0.000 2.456 103 M HA 0.326 4.815 4.480 0.015 0.000 0.324 103 M C -0.327 175.997 176.300 0.040 0.000 1.124 103 M CA -0.591 54.708 55.300 -0.001 0.000 0.959 103 M CB 2.461 35.039 32.600 -0.036 0.000 1.692 103 M HN 0.495 nan 8.290 nan 0.000 0.444 104 E N 4.604 124.820 120.200 0.026 0.000 2.180 104 E HA 0.229 4.588 4.350 0.015 0.000 0.283 104 E C -0.538 176.109 176.600 0.078 0.000 1.061 104 E CA -0.118 56.322 56.400 0.066 0.000 0.861 104 E CB 0.522 30.248 29.700 0.043 0.000 1.056 104 E HN 0.506 nan 8.360 nan 0.000 0.407 105 R N 1.203 121.799 120.500 0.161 0.000 3.917 105 R HA -0.170 4.179 4.340 0.015 0.000 0.464 105 R C -0.910 175.498 176.300 0.181 0.000 0.241 105 R CA 0.973 57.208 56.100 0.225 0.000 1.459 105 R CB -1.864 28.581 30.300 0.241 0.000 1.084 105 R HN 0.904 nan 8.270 nan 0.000 0.525 106 S N -1.870 113.960 115.700 0.218 0.000 2.636 106 S HA 0.434 4.913 4.470 0.015 0.000 0.268 106 S C 0.625 175.289 174.600 0.107 0.000 1.159 106 S CA -0.359 57.975 58.200 0.223 0.000 0.815 106 S CB 1.232 64.689 63.200 0.429 0.000 1.130 106 S HN 0.749 nan 8.310 nan 0.000 0.471 107 I N 0.244 120.814 120.570 -0.000 0.000 2.567 107 I HA -0.025 4.153 4.170 0.015 0.000 0.257 107 I C 1.373 177.191 176.117 -0.499 0.000 1.184 107 I CA 1.273 62.399 61.300 -0.290 0.000 1.451 107 I CB -0.243 37.514 38.000 -0.405 0.000 1.089 107 I HN 0.667 nan 8.210 nan 0.000 0.441 108 F N 0.539 120.371 119.950 -0.197 0.000 2.259 108 F HA -0.165 4.369 4.527 0.012 0.000 0.298 108 F C 2.810 178.163 175.800 -0.746 0.000 1.088 108 F CA 1.028 58.694 58.000 -0.556 0.000 1.358 108 F CB -0.851 37.992 39.000 -0.261 0.000 1.040 108 F HN 0.155 nan 8.300 nan 0.000 0.505 109 S N 0.539 116.133 115.700 -0.177 0.000 2.406 109 S HA -0.071 4.407 4.470 0.015 0.000 0.228 109 S C 2.200 176.838 174.600 0.064 0.000 1.020 109 S CA 0.596 58.751 58.200 -0.075 0.000 0.965 109 S CB -0.850 62.580 63.200 0.382 0.000 0.798 109 S HN 0.277 nan 8.310 nan 0.000 0.488 110 A N 2.664 125.513 122.820 0.047 0.000 1.877 110 A HA -0.046 4.283 4.320 0.015 0.000 0.216 110 A C 2.337 179.897 177.584 -0.041 0.000 1.186 110 A CA 1.551 53.642 52.037 0.089 0.000 0.620 110 A CB -0.731 18.262 19.000 -0.011 0.000 0.822 110 A HN 0.559 nan 8.150 nan 0.000 0.443 111 R N -1.731 118.528 120.500 -0.401 0.000 2.066 111 R HA -0.112 4.236 4.340 0.015 0.000 0.232 111 R C 1.819 177.830 176.300 -0.482 0.000 1.131 111 R CA 1.850 57.530 56.100 -0.700 0.000 0.955 111 R CB -0.366 28.984 30.300 -1.583 0.000 0.851 111 R HN 0.655 nan 8.270 nan 0.000 0.432 112 Y N -1.302 118.755 120.300 -0.404 0.000 2.517 112 Y HA -0.007 4.550 4.550 0.010 0.000 0.281 112 Y C 2.135 177.858 175.900 -0.294 0.000 1.125 112 Y CA -0.166 57.686 58.100 -0.413 0.000 1.283 112 Y CB 0.409 38.416 38.460 -0.755 0.000 1.042 112 Y HN 0.168 nan 8.280 nan 0.000 0.547 113 C N -1.694 117.515 119.300 -0.151 0.000 2.508 113 C HA 0.109 4.578 4.460 0.015 0.000 0.303 113 C C 2.239 177.139 174.990 -0.149 0.000 1.496 113 C CA -0.179 58.710 59.018 -0.214 0.000 2.041 113 C CB -1.080 26.367 27.740 -0.488 0.000 2.011 113 C HN 0.361 nan 8.230 nan 0.000 0.655 114 F N 1.549 121.519 119.950 0.034 0.000 2.113 114 F HA -0.090 4.449 4.527 0.020 0.000 0.297 114 F C 2.466 178.338 175.800 0.119 0.000 1.103 114 F CA 1.428 59.492 58.000 0.107 0.000 1.248 114 F CB -0.969 38.112 39.000 0.134 0.000 0.999 114 F HN -0.054 nan 8.300 nan 0.000 0.475 115 V N 0.096 120.183 119.914 0.289 0.000 2.343 115 V HA -0.300 3.829 4.120 0.015 0.000 0.247 115 V C 2.328 178.570 176.094 0.246 0.000 1.051 115 V CA 2.165 64.626 62.300 0.269 0.000 1.036 115 V CB -0.563 31.430 31.823 0.283 0.000 0.654 115 V HN 0.317 nan 8.190 nan 0.000 0.451 116 E N 0.937 121.248 120.200 0.185 0.000 2.049 116 E HA -0.304 4.055 4.350 0.015 0.000 0.198 116 E C 2.003 178.654 176.600 0.085 0.000 1.007 116 E CA 2.280 58.757 56.400 0.129 0.000 0.809 116 E CB -0.393 29.356 29.700 0.083 0.000 0.749 116 E HN 0.603 nan 8.360 nan 0.000 0.450 117 N N -0.598 118.159 118.700 0.094 0.000 2.084 117 N HA -0.131 4.618 4.740 0.015 0.000 0.190 117 N C 1.771 177.365 175.510 0.140 0.000 1.030 117 N CA 1.783 54.899 53.050 0.110 0.000 0.849 117 N CB -0.115 38.445 38.487 0.121 0.000 1.012 117 N HN 0.237 nan 8.380 nan 0.000 0.423 118 M N -0.368 119.337 119.600 0.175 0.000 2.213 118 M HA -0.102 4.387 4.480 0.015 0.000 0.263 118 M C 2.188 178.538 176.300 0.083 0.000 1.062 118 M CA 0.979 56.366 55.300 0.145 0.000 1.105 118 M CB -0.088 32.613 32.600 0.168 0.000 1.385 118 M HN 0.118 nan 8.290 nan 0.000 0.417 119 R N 0.757 121.291 120.500 0.056 0.000 2.066 119 R HA -0.079 4.270 4.340 0.015 0.000 0.232 119 R C 2.083 178.344 176.300 -0.065 0.000 1.131 119 R CA 1.656 57.718 56.100 -0.064 0.000 0.955 119 R CB -0.294 29.835 30.300 -0.284 0.000 0.851 119 R HN 0.394 nan 8.270 nan 0.000 0.432 120 R N 0.673 121.154 120.500 -0.033 0.000 2.081 120 R HA -0.107 4.242 4.340 0.015 0.000 0.235 120 R C 1.789 178.096 176.300 0.012 0.000 1.131 120 R CA 1.712 57.804 56.100 -0.014 0.000 0.960 120 R CB -0.517 29.788 30.300 0.009 0.000 0.856 120 R HN 0.559 nan 8.270 nan 0.000 0.436 121 N N -0.358 118.365 118.700 0.039 0.000 2.383 121 N HA -0.018 4.731 4.740 0.015 0.000 0.192 121 N C 0.783 176.309 175.510 0.026 0.000 1.141 121 N CA 0.630 53.705 53.050 0.043 0.000 0.851 121 N CB 0.724 39.253 38.487 0.071 0.000 0.976 121 N HN 0.260 nan 8.380 nan 0.000 0.465 122 G N 0.303 109.112 108.800 0.016 0.000 2.179 122 G HA2 -0.330 3.638 3.960 0.015 0.000 0.260 122 G HA3 -0.330 3.638 3.960 0.015 0.000 0.260 122 G C 0.901 175.811 174.900 0.016 0.000 0.977 122 G CA 0.436 45.541 45.100 0.009 0.000 0.641 122 G HN 0.410 nan 8.290 nan 0.000 0.533 123 S N -0.534 115.183 115.700 0.027 0.000 2.423 123 S HA 0.171 4.649 4.470 0.015 0.000 0.231 123 S C 0.975 175.597 174.600 0.036 0.000 1.014 123 S CA 0.782 58.999 58.200 0.028 0.000 0.965 123 S CB 0.055 63.272 63.200 0.030 0.000 0.785 123 S HN 0.510 nan 8.310 nan 0.000 0.495 124 L N 2.457 123.709 121.223 0.048 0.000 2.316 124 L HA 0.357 4.706 4.340 0.015 0.000 0.280 124 L C -0.113 176.787 176.870 0.050 0.000 1.006 124 L CA -0.568 54.313 54.840 0.069 0.000 0.836 124 L CB 1.388 43.525 42.059 0.130 0.000 1.221 124 L HN 0.069 nan 8.230 nan 0.000 0.418 125 E N 1.765 121.991 120.200 0.044 0.000 2.392 125 E HA -0.026 4.333 4.350 0.015 0.000 0.256 125 E C 0.397 177.038 176.600 0.070 0.000 1.145 125 E CA -0.287 56.133 56.400 0.034 0.000 0.929 125 E CB 1.100 30.813 29.700 0.023 0.000 0.998 125 E HN 0.452 nan 8.360 nan 0.000 0.442 126 Q N 1.621 121.454 119.800 0.054 0.000 2.156 126 Q HA -0.190 4.159 4.340 0.015 0.000 0.211 126 Q C 1.864 177.951 176.000 0.145 0.000 0.995 126 Q CA 2.480 58.346 55.803 0.105 0.000 0.877 126 Q CB -0.728 28.050 28.738 0.066 0.000 0.920 126 Q HN 0.792 nan 8.270 nan 0.000 0.416 127 G N -0.592 108.259 108.800 0.085 0.000 2.408 127 G HA2 -0.220 3.749 3.960 0.015 0.000 0.217 127 G HA3 -0.220 3.749 3.960 0.015 0.000 0.217 127 G C 1.293 176.233 174.900 0.066 0.000 1.150 127 G CA 0.948 46.086 45.100 0.063 0.000 0.776 127 G HN 0.380 nan 8.290 nan 0.000 0.542 128 M N -0.994 118.652 119.600 0.077 0.000 2.156 128 M HA 0.060 4.549 4.480 0.015 0.000 0.264 128 M C 2.353 178.717 176.300 0.106 0.000 1.067 128 M CA 1.079 56.420 55.300 0.070 0.000 1.131 128 M CB -0.337 32.300 32.600 0.061 0.000 1.368 128 M HN 0.309 nan 8.290 nan 0.000 0.416 129 Y N 1.662 121.978 120.300 0.027 0.000 2.163 129 Y HA -0.228 4.343 4.550 0.033 0.000 0.288 129 Y C 2.054 177.983 175.900 0.048 0.000 1.136 129 Y CA 1.759 59.887 58.100 0.046 0.000 1.147 129 Y CB -0.370 38.121 38.460 0.052 0.000 0.987 129 Y HN 0.220 nan 8.280 nan 0.000 0.509 130 N N -0.409 118.334 118.700 0.071 0.000 2.094 130 N HA -0.175 4.574 4.740 0.015 0.000 0.191 130 N C 1.771 177.243 175.510 -0.062 0.000 1.023 130 N CA 2.099 55.136 53.050 -0.022 0.000 0.857 130 N CB -0.844 37.672 38.487 0.048 0.000 1.013 130 N HN 0.403 nan 8.380 nan 0.000 0.426 131 T N 1.367 115.909 114.554 -0.020 0.000 2.737 131 T HA 0.013 4.372 4.350 0.015 0.000 0.265 131 T C 2.088 176.797 174.700 0.015 0.000 1.038 131 T CA 0.666 62.771 62.100 0.008 0.000 1.144 131 T CB -0.248 68.647 68.868 0.043 0.000 0.866 131 T HN 0.134 nan 8.240 nan 0.000 0.434 132 L N 0.676 121.850 121.223 -0.081 0.000 2.083 132 L HA -0.063 4.286 4.340 0.015 0.000 0.209 132 L C 2.925 179.582 176.870 -0.355 0.000 1.083 132 L CA 1.075 55.763 54.840 -0.254 0.000 0.752 132 L CB -0.450 41.455 42.059 -0.257 0.000 0.899 132 L HN 0.131 nan 8.230 nan 0.000 0.433 133 E N 0.121 120.193 120.200 -0.213 0.000 2.072 133 E HA -0.182 4.177 4.350 0.015 0.000 0.191 133 E C 2.122 178.719 176.600 -0.005 0.000 0.985 133 E CA 0.927 57.286 56.400 -0.069 0.000 0.801 133 E CB -0.066 29.498 29.700 -0.227 0.000 0.750 133 E HN 0.474 nan 8.360 nan 0.000 0.452 134 E N -0.335 119.835 120.200 -0.050 0.000 2.085 134 E HA -0.206 4.152 4.350 0.015 0.000 0.194 134 E C 2.057 178.635 176.600 -0.038 0.000 0.994 134 E CA 0.835 57.200 56.400 -0.059 0.000 0.801 134 E CB -0.421 29.203 29.700 -0.127 0.000 0.743 134 E HN 0.402 nan 8.360 nan 0.000 0.453 135 W N 0.362 121.580 121.300 -0.136 0.000 2.363 135 W HA -0.168 4.500 4.660 0.013 0.000 0.296 135 W C 2.157 178.637 176.519 -0.065 0.000 1.212 135 W CA 0.959 58.232 57.345 -0.120 0.000 1.260 135 W CB -0.484 28.819 29.460 -0.261 0.000 1.131 135 W HN 0.157 nan 8.180 nan 0.000 0.530 136 Y N -0.012 120.405 120.300 0.195 0.000 2.224 136 Y HA -0.258 4.300 4.550 0.012 0.000 0.289 136 Y C 2.322 178.261 175.900 0.066 0.000 1.146 136 Y CA 1.248 59.392 58.100 0.072 0.000 1.182 136 Y CB -0.442 37.996 38.460 -0.037 0.000 0.983 136 Y HN -0.170 nan 8.280 nan 0.000 0.524 137 K N -0.330 120.197 120.400 0.210 0.000 2.025 137 K HA -0.182 4.147 4.320 0.015 0.000 0.207 137 K C 1.814 178.492 176.600 0.130 0.000 1.049 137 K CA 1.601 57.968 56.287 0.135 0.000 0.933 137 K CB -0.414 32.140 32.500 0.091 0.000 0.714 137 K HN 0.193 nan 8.250 nan 0.000 0.438 138 F N 1.490 121.434 119.950 -0.010 0.000 2.134 138 F HA -0.145 4.390 4.527 0.013 0.000 0.299 138 F C 1.644 177.471 175.800 0.045 0.000 1.097 138 F CA 1.250 59.223 58.000 -0.045 0.000 1.264 138 F CB -0.165 38.706 39.000 -0.216 0.000 1.001 138 F HN -0.084 nan 8.300 nan 0.000 0.479 139 I N 0.481 121.083 120.570 0.053 0.000 2.194 139 I HA -0.338 3.841 4.170 0.015 0.000 0.246 139 I C 2.482 178.557 176.117 -0.070 0.000 1.093 139 I CA 2.007 63.303 61.300 -0.007 0.000 1.355 139 I CB -0.691 37.397 38.000 0.148 0.000 1.046 139 I HN 0.228 nan 8.210 nan 0.000 0.413 140 E N 0.633 120.828 120.200 -0.009 0.000 2.160 140 E HA -0.258 4.101 4.350 0.015 0.000 0.195 140 E C 1.939 178.514 176.600 -0.042 0.000 0.991 140 E CA 1.329 57.727 56.400 -0.004 0.000 0.810 140 E CB 0.129 29.854 29.700 0.042 0.000 0.742 140 E HN 0.514 nan 8.360 nan 0.000 0.466 141 E N -0.848 119.287 120.200 -0.108 0.000 2.190 141 E HA -0.059 4.299 4.350 0.015 0.000 0.191 141 E C 1.952 178.433 176.600 -0.197 0.000 0.978 141 E CA 1.048 57.371 56.400 -0.127 0.000 0.839 141 E CB 0.362 29.995 29.700 -0.112 0.000 0.787 141 E HN 0.213 nan 8.360 nan 0.000 0.473 142 S N -0.297 115.186 115.700 -0.362 0.000 2.499 142 S HA 0.162 4.641 4.470 0.015 0.000 0.225 142 S C 0.729 175.267 174.600 -0.103 0.000 1.050 142 S CA -0.183 57.812 58.200 -0.341 0.000 0.928 142 S CB 0.507 63.248 63.200 -0.765 0.000 0.803 142 S HN -0.046 nan 8.310 nan 0.000 0.506 143 I N 3.014 123.546 120.570 -0.063 0.000 2.389 143 I HA 0.358 4.537 4.170 0.015 0.000 0.288 143 I C -0.485 175.668 176.117 0.061 0.000 0.999 143 I CA -0.555 60.785 61.300 0.067 0.000 1.129 143 I CB 0.962 39.003 38.000 0.068 0.000 1.288 143 I HN 0.267 nan 8.210 nan 0.000 0.444 144 H N 6.114 125.186 119.070 0.003 0.000 2.767 144 H HA 0.378 4.944 4.556 0.015 0.000 0.316 144 H C -1.078 174.228 175.328 -0.036 0.000 1.059 144 H CA 0.062 56.095 56.048 -0.025 0.000 1.461 144 H CB 0.944 30.683 29.762 -0.040 0.000 1.475 144 H HN 0.300 nan 8.280 nan 0.000 0.531 145 V N 6.545 126.077 119.914 -0.637 0.000 2.284 145 V HA 0.099 4.228 4.120 0.015 0.000 0.274 145 V C -0.106 175.621 176.094 -0.613 0.000 1.023 145 V CA -0.814 61.149 62.300 -0.561 0.000 0.808 145 V CB 0.727 32.252 31.823 -0.497 0.000 1.035 145 V HN 0.774 nan 8.190 nan 0.000 0.445 146 Q N 3.627 123.128 119.800 -0.497 0.000 2.286 146 Q HA 0.584 4.933 4.340 0.015 0.000 0.267 146 Q C -0.211 175.750 176.000 -0.064 0.000 1.028 146 Q CA 0.309 55.993 55.803 -0.198 0.000 0.901 146 Q CB 1.147 29.903 28.738 0.030 0.000 1.183 146 Q HN 0.901 nan 8.270 nan 0.000 0.392 147 A N 4.608 127.394 122.820 -0.057 0.000 2.414 147 A HA 0.403 4.732 4.320 0.015 0.000 0.286 147 A C -0.708 176.788 177.584 -0.147 0.000 1.073 147 A CA -0.639 51.379 52.037 -0.032 0.000 0.727 147 A CB 1.062 20.112 19.000 0.084 0.000 1.215 147 A HN 0.899 nan 8.150 nan 0.000 0.430 148 D N 0.887 121.108 120.400 -0.297 0.000 2.470 148 D HA 0.194 4.843 4.640 0.015 0.000 0.238 148 D C -0.467 175.647 176.300 -0.311 0.000 1.054 148 D CA 0.603 54.315 54.000 -0.480 0.000 0.896 148 D CB 0.872 40.900 40.800 -1.288 0.000 1.118 148 D HN 0.385 nan 8.370 nan 0.000 0.497 149 L N 1.072 122.167 121.223 -0.214 0.000 2.513 149 L HA 0.435 4.783 4.340 0.015 0.000 0.261 149 L C -1.890 174.977 176.870 -0.004 0.000 0.945 149 L CA -0.546 54.267 54.840 -0.045 0.000 0.848 149 L CB 2.469 44.581 42.059 0.088 0.000 1.334 149 L HN -0.215 nan 8.230 nan 0.000 0.407 150 I N 5.280 125.845 120.570 -0.009 0.000 2.404 150 I HA 0.464 4.643 4.170 0.015 0.000 0.293 150 I C -0.583 175.540 176.117 0.010 0.000 0.992 150 I CA -0.499 60.801 61.300 0.001 0.000 1.149 150 I CB 1.794 39.742 38.000 -0.085 0.000 1.315 150 I HN 0.468 nan 8.210 nan 0.000 0.446 151 I N 6.300 126.896 120.570 0.043 0.000 2.321 151 I HA 0.184 4.363 4.170 0.015 0.000 0.291 151 I C -0.999 175.146 176.117 0.047 0.000 0.998 151 I CA -0.682 60.635 61.300 0.028 0.000 1.227 151 I CB 1.077 39.081 38.000 0.007 0.000 1.368 151 I HN 0.435 nan 8.210 nan 0.000 0.466 152 Y N 7.786 128.009 120.300 -0.127 0.000 2.369 152 Y HA 0.450 5.008 4.550 0.014 0.000 0.337 152 Y C -0.696 175.133 175.900 -0.118 0.000 0.961 152 Y CA -1.488 56.538 58.100 -0.124 0.000 1.186 152 Y CB 0.802 39.167 38.460 -0.158 0.000 1.139 152 Y HN 0.363 nan 8.280 nan 0.000 0.494 153 L N 8.018 129.163 121.223 -0.131 0.000 2.356 153 L HA 0.367 4.716 4.340 0.015 0.000 0.282 153 L C 0.539 177.147 176.870 -0.437 0.000 1.132 153 L CA -0.160 54.520 54.840 -0.267 0.000 0.923 153 L CB -0.016 41.957 42.059 -0.144 0.000 1.278 153 L HN 0.513 nan 8.230 nan 0.000 0.436 154 R N 2.543 122.633 120.500 -0.684 0.000 2.340 154 R HA 0.371 4.720 4.340 0.015 0.000 0.300 154 R C -0.051 176.090 176.300 -0.266 0.000 1.069 154 R CA -0.014 55.655 56.100 -0.718 0.000 0.984 154 R CB 0.901 30.759 30.300 -0.738 0.000 1.003 154 R HN 0.661 nan 8.270 nan 0.000 0.459 155 T N -0.136 114.346 114.554 -0.119 0.000 2.838 155 T HA 0.423 4.782 4.350 0.015 0.000 0.292 155 T C -0.332 174.307 174.700 -0.102 0.000 1.113 155 T CA -0.902 61.154 62.100 -0.074 0.000 1.008 155 T CB 1.492 70.329 68.868 -0.051 0.000 1.259 155 T HN 0.526 nan 8.240 nan 0.000 0.520 156 S N 0.463 116.073 115.700 -0.150 0.000 2.541 156 S HA 0.486 4.964 4.470 0.015 0.000 0.283 156 S C -1.843 172.604 174.600 -0.255 0.000 1.196 156 S CA -1.417 56.618 58.200 -0.275 0.000 1.062 156 S CB 1.100 64.211 63.200 -0.148 0.000 1.009 156 S HN 0.594 nan 8.310 nan 0.000 0.502 157 P HA -0.078 nan 4.420 nan 0.000 0.221 157 P C 0.687 177.967 177.300 -0.033 0.000 1.145 157 P CA 1.132 64.137 63.100 -0.159 0.000 0.795 157 P CB 0.076 31.694 31.700 -0.137 0.000 0.775 158 E N -0.534 119.638 120.200 -0.047 0.000 2.076 158 E HA -0.068 4.291 4.350 0.015 0.000 0.190 158 E C 2.119 178.762 176.600 0.072 0.000 0.979 158 E CA 0.633 57.044 56.400 0.019 0.000 0.807 158 E CB -0.993 28.698 29.700 -0.014 0.000 0.761 158 E HN -0.013 nan 8.360 nan 0.000 0.454 159 V N 1.126 121.053 119.914 0.022 0.000 2.343 159 V HA -0.273 3.856 4.120 0.015 0.000 0.247 159 V C 2.246 178.369 176.094 0.048 0.000 1.051 159 V CA 1.788 64.106 62.300 0.029 0.000 1.036 159 V CB -0.827 30.996 31.823 -0.000 0.000 0.654 159 V HN 0.353 nan 8.190 nan 0.000 0.451 160 A N -0.818 122.029 122.820 0.044 0.000 1.917 160 A HA -0.326 4.003 4.320 0.015 0.000 0.219 160 A C 2.162 179.809 177.584 0.105 0.000 1.182 160 A CA 2.435 54.510 52.037 0.063 0.000 0.633 160 A CB -0.872 18.162 19.000 0.056 0.000 0.819 160 A HN 0.645 nan 8.150 nan 0.000 0.448 161 Y N 0.704 121.012 120.300 0.013 0.000 2.145 161 Y HA -0.221 4.339 4.550 0.017 0.000 0.286 161 Y C 2.306 178.219 175.900 0.021 0.000 1.145 161 Y CA 2.267 60.383 58.100 0.026 0.000 1.148 161 Y CB -0.428 38.045 38.460 0.021 0.000 0.981 161 Y HN 0.510 nan 8.280 nan 0.000 0.507 162 E N -0.244 119.998 120.200 0.071 0.000 2.049 162 E HA -0.289 4.070 4.350 0.015 0.000 0.198 162 E C 2.284 178.841 176.600 -0.070 0.000 1.007 162 E CA 1.835 58.227 56.400 -0.014 0.000 0.809 162 E CB -0.231 29.495 29.700 0.042 0.000 0.749 162 E HN 0.455 nan 8.360 nan 0.000 0.450 163 R N 0.314 120.796 120.500 -0.029 0.000 2.091 163 R HA -0.144 4.205 4.340 0.015 0.000 0.238 163 R C 2.442 178.711 176.300 -0.052 0.000 1.136 163 R CA 1.298 57.383 56.100 -0.025 0.000 0.959 163 R CB -0.405 29.899 30.300 0.007 0.000 0.856 163 R HN 0.231 nan 8.270 nan 0.000 0.437 164 I N 0.425 120.947 120.570 -0.080 0.000 2.208 164 I HA -0.297 3.881 4.170 0.015 0.000 0.245 164 I C 2.472 178.488 176.117 -0.169 0.000 1.097 164 I CA 1.205 62.444 61.300 -0.103 0.000 1.363 164 I CB -0.218 37.718 38.000 -0.108 0.000 1.051 164 I HN 0.111 nan 8.210 nan 0.000 0.413 165 R N 0.709 121.042 120.500 -0.278 0.000 2.066 165 R HA -0.137 4.212 4.340 0.015 0.000 0.232 165 R C 2.201 178.425 176.300 -0.127 0.000 1.131 165 R CA 1.345 57.296 56.100 -0.248 0.000 0.955 165 R CB -0.748 29.356 30.300 -0.325 0.000 0.851 165 R HN 0.530 nan 8.270 nan 0.000 0.432 166 Q N -0.069 119.675 119.800 -0.094 0.000 2.096 166 Q HA -0.137 4.212 4.340 0.015 0.000 0.204 166 Q C 2.205 178.179 176.000 -0.043 0.000 0.982 166 Q CA 1.484 57.255 55.803 -0.053 0.000 0.850 166 Q CB -0.204 28.514 28.738 -0.035 0.000 0.901 166 Q HN 0.241 nan 8.270 nan 0.000 0.422 167 R N 0.499 120.973 120.500 -0.043 0.000 2.115 167 R HA -0.017 4.332 4.340 0.015 0.000 0.226 167 R C 0.418 176.699 176.300 -0.032 0.000 1.100 167 R CA 0.847 56.931 56.100 -0.027 0.000 0.980 167 R CB -0.129 30.163 30.300 -0.013 0.000 0.875 167 R HN 0.191 nan 8.270 nan 0.000 0.445 168 A N 1.344 124.133 122.820 -0.050 0.000 2.466 168 A HA -0.227 4.102 4.320 0.015 0.000 0.295 168 A C -0.415 177.148 177.584 -0.037 0.000 1.465 168 A CA 0.964 52.970 52.037 -0.051 0.000 0.744 168 A CB -1.624 17.350 19.000 -0.044 0.000 1.098 168 A HN 0.516 nan 8.150 nan 0.000 0.402 169 R N 0.489 120.970 120.500 -0.032 0.000 2.442 169 R HA 0.287 4.636 4.340 0.015 0.000 0.291 169 R C 1.850 178.126 176.300 -0.040 0.000 1.069 169 R CA 0.406 56.495 56.100 -0.018 0.000 1.022 169 R CB 0.508 30.814 30.300 0.009 0.000 0.976 169 R HN 0.875 nan 8.270 nan 0.000 0.443 170 S N 2.266 117.948 115.700 -0.029 0.000 2.400 170 S HA -0.187 4.292 4.470 0.015 0.000 0.232 170 S C 1.192 175.755 174.600 -0.063 0.000 1.025 170 S CA 1.123 59.299 58.200 -0.041 0.000 0.993 170 S CB -0.078 63.107 63.200 -0.025 0.000 0.808 170 S HN 0.612 nan 8.310 nan 0.000 0.478 171 E N 1.752 121.925 120.200 -0.046 0.000 2.150 171 E HA -0.056 4.303 4.350 0.015 0.000 0.193 171 E C 1.670 178.060 176.600 -0.350 0.000 0.985 171 E CA 1.223 57.585 56.400 -0.063 0.000 0.814 171 E CB -0.246 29.520 29.700 0.109 0.000 0.752 171 E HN 0.735 nan 8.360 nan 0.000 0.466 172 E N -0.003 120.015 120.200 -0.303 0.000 2.437 172 E HA 0.014 4.373 4.350 0.015 0.000 0.189 172 E C 1.328 177.770 176.600 -0.264 0.000 1.054 172 E CA 0.346 56.499 56.400 -0.412 0.000 0.874 172 E CB 0.252 29.843 29.700 -0.182 0.000 1.011 172 E HN 0.222 nan 8.360 nan 0.000 0.474 173 S N -0.457 115.122 115.700 -0.201 0.000 2.399 173 S HA -0.170 4.308 4.470 0.015 0.000 0.231 173 S C 1.771 176.316 174.600 -0.092 0.000 1.022 173 S CA 0.694 58.823 58.200 -0.118 0.000 0.983 173 S CB -0.274 62.877 63.200 -0.083 0.000 0.803 173 S HN 0.346 nan 8.310 nan 0.000 0.480 174 C N 1.906 121.129 119.300 -0.128 0.000 2.754 174 C HA 0.471 4.940 4.460 0.015 0.000 0.276 174 C C 0.692 175.657 174.990 -0.043 0.000 1.264 174 C CA -0.888 58.090 59.018 -0.067 0.000 1.700 174 C CB -1.267 26.437 27.740 -0.060 0.000 1.885 174 C HN 0.379 nan 8.230 nan 0.000 0.607 175 V N 5.131 125.010 119.914 -0.059 0.000 2.403 175 V HA 0.145 4.274 4.120 0.015 0.000 0.265 175 V C -1.569 174.662 176.094 0.229 0.000 1.034 175 V CA -0.365 61.968 62.300 0.055 0.000 1.036 175 V CB -0.015 31.858 31.823 0.084 0.000 1.032 175 V HN 0.370 nan 8.190 nan 0.000 0.478 176 P HA 0.171 nan 4.420 nan 0.000 0.279 176 P C 0.757 178.150 177.300 0.155 0.000 1.252 176 P CA -0.641 62.559 63.100 0.166 0.000 0.811 176 P CB 1.449 33.201 31.700 0.087 0.000 1.035 177 L N 2.189 123.334 121.223 -0.131 0.000 2.129 177 L HA -0.186 4.163 4.340 0.015 0.000 0.212 177 L C 2.358 179.220 176.870 -0.014 0.000 1.087 177 L CA 2.012 56.716 54.840 -0.227 0.000 0.757 177 L CB -0.954 40.815 42.059 -0.483 0.000 0.896 177 L HN 0.394 nan 8.230 nan 0.000 0.434 178 K N -1.876 118.541 120.400 0.028 0.000 2.103 178 K HA -0.273 4.056 4.320 0.015 0.000 0.207 178 K C 2.186 178.886 176.600 0.166 0.000 1.048 178 K CA 1.697 58.030 56.287 0.077 0.000 0.930 178 K CB -0.403 32.139 32.500 0.070 0.000 0.716 178 K HN 0.424 nan 8.250 nan 0.000 0.444 179 Y N 1.484 121.828 120.300 0.073 0.000 2.165 179 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 179 Y C 1.620 177.590 175.900 0.118 0.000 1.155 179 Y CA 1.449 59.615 58.100 0.110 0.000 1.164 179 Y CB -0.229 38.324 38.460 0.154 0.000 0.978 179 Y HN 0.006 nan 8.280 nan 0.000 0.513 180 L N -0.600 120.684 121.223 0.102 0.000 2.109 180 L HA -0.204 4.144 4.340 0.015 0.000 0.207 180 L C 2.358 179.252 176.870 0.040 0.000 1.086 180 L CA 1.387 56.237 54.840 0.016 0.000 0.760 180 L CB -0.875 41.251 42.059 0.111 0.000 0.910 180 L HN 0.252 nan 8.230 nan 0.000 0.437 181 Q N 0.370 120.204 119.800 0.057 0.000 2.061 181 Q HA -0.234 4.114 4.340 0.015 0.000 0.204 181 Q C 2.130 178.195 176.000 0.109 0.000 0.984 181 Q CA 1.778 57.630 55.803 0.081 0.000 0.846 181 Q CB -0.021 28.748 28.738 0.051 0.000 0.902 181 Q HN 0.505 nan 8.270 nan 0.000 0.421 182 E N 0.271 120.513 120.200 0.069 0.000 2.058 182 E HA -0.193 4.166 4.350 0.015 0.000 0.194 182 E C 2.016 178.625 176.600 0.016 0.000 0.997 182 E CA 1.010 57.441 56.400 0.052 0.000 0.801 182 E CB -0.084 29.659 29.700 0.072 0.000 0.746 182 E HN 0.306 nan 8.360 nan 0.000 0.450 183 L N 0.036 121.219 121.223 -0.067 0.000 2.093 183 L HA -0.191 4.158 4.340 0.015 0.000 0.208 183 L C 2.597 179.562 176.870 0.159 0.000 1.085 183 L CA 1.251 56.045 54.840 -0.076 0.000 0.755 183 L CB -0.446 41.449 42.059 -0.272 0.000 0.904 183 L HN 0.241 nan 8.230 nan 0.000 0.435 184 H N 0.325 119.422 119.070 0.045 0.000 2.290 184 H HA -0.196 4.366 4.556 0.011 0.000 0.298 184 H C 2.169 177.588 175.328 0.152 0.000 1.087 184 H CA 1.896 57.999 56.048 0.092 0.000 1.291 184 H CB 0.161 29.952 29.762 0.048 0.000 1.369 184 H HN 0.120 nan 8.280 nan 0.000 0.492 185 E N 0.428 120.654 120.200 0.043 0.000 2.153 185 E HA -0.131 4.228 4.350 0.015 0.000 0.194 185 E C 2.602 179.215 176.600 0.022 0.000 0.988 185 E CA 0.952 57.352 56.400 -0.001 0.000 0.811 185 E CB -0.307 29.436 29.700 0.073 0.000 0.746 185 E HN 0.552 nan 8.360 nan 0.000 0.466 186 L N -0.125 121.124 121.223 0.043 0.000 2.046 186 L HA -0.197 4.152 4.340 0.015 0.000 0.208 186 L C 2.346 179.242 176.870 0.043 0.000 1.077 186 L CA 1.241 56.097 54.840 0.027 0.000 0.747 186 L CB -0.476 41.563 42.059 -0.033 0.000 0.896 186 L HN 0.160 nan 8.230 nan 0.000 0.432 187 H N -0.505 118.567 119.070 0.003 0.000 2.389 187 H HA -0.113 4.450 4.556 0.012 0.000 0.299 187 H C 2.283 177.493 175.328 -0.197 0.000 1.081 187 H CA 1.132 57.170 56.048 -0.017 0.000 1.345 187 H CB 0.083 29.837 29.762 -0.014 0.000 1.393 187 H HN 0.232 nan 8.280 nan 0.000 0.520 188 E N 0.544 120.708 120.200 -0.060 0.000 2.077 188 E HA -0.152 4.207 4.350 0.015 0.000 0.193 188 E C 1.585 178.153 176.600 -0.054 0.000 0.989 188 E CA 1.086 57.411 56.400 -0.125 0.000 0.800 188 E CB -0.133 29.497 29.700 -0.116 0.000 0.746 188 E HN 0.558 nan 8.360 nan 0.000 0.452 189 D N -0.247 120.225 120.400 0.120 0.000 2.182 189 D HA -0.160 4.489 4.640 0.015 0.000 0.201 189 D C 1.622 177.992 176.300 0.117 0.000 0.986 189 D CA 0.783 54.901 54.000 0.197 0.000 0.847 189 D CB -0.270 40.599 40.800 0.114 0.000 0.942 189 D HN 0.288 nan 8.370 nan 0.000 0.467 190 W N 0.893 122.095 121.300 -0.163 0.000 2.539 190 W HA 0.116 4.783 4.660 0.012 0.000 0.299 190 W C 1.716 178.082 176.519 -0.254 0.000 1.165 190 W CA 0.579 57.783 57.345 -0.234 0.000 1.400 190 W CB -0.575 28.741 29.460 -0.241 0.000 1.123 190 W HN -0.142 nan 8.180 nan 0.000 0.533 191 L N 0.453 121.319 121.223 -0.596 0.000 2.375 191 L HA -0.034 4.315 4.340 0.015 0.000 0.215 191 L C 1.964 178.567 176.870 -0.446 0.000 1.108 191 L CA 0.209 54.561 54.840 -0.813 0.000 0.830 191 L CB -0.307 40.985 42.059 -1.277 0.000 0.959 191 L HN -0.003 nan 8.230 nan 0.000 0.457 192 I N -1.326 119.019 120.570 -0.374 0.000 3.136 192 I HA -0.026 4.153 4.170 0.015 0.000 0.262 192 I C 2.243 178.138 176.117 -0.369 0.000 1.132 192 I CA 0.869 61.950 61.300 -0.365 0.000 1.450 192 I CB -0.903 36.815 38.000 -0.469 0.000 1.315 192 I HN 0.240 nan 8.210 nan 0.000 0.460 193 H N 1.624 120.656 119.070 -0.063 0.000 2.551 193 H HA 0.159 4.724 4.556 0.015 0.000 0.266 193 H C 0.225 175.521 175.328 -0.054 0.000 0.964 193 H CA 0.122 56.142 56.048 -0.046 0.000 1.180 193 H CB 0.101 29.844 29.762 -0.032 0.000 1.408 193 H HN 0.361 nan 8.280 nan 0.000 0.563 194 Q N 0.302 120.094 119.800 -0.014 0.000 2.463 194 Q HA -0.199 4.150 4.340 0.015 0.000 0.299 194 Q C 0.470 176.463 176.000 -0.011 0.000 1.353 194 Q CA 0.188 55.970 55.803 -0.035 0.000 0.828 194 Q CB -1.019 27.688 28.738 -0.052 0.000 1.157 194 Q HN 0.468 nan 8.270 nan 0.000 0.436 195 R N -0.119 120.385 120.500 0.007 0.000 2.356 195 R HA 0.136 4.485 4.340 0.015 0.000 0.234 195 R C 0.175 176.411 176.300 -0.107 0.000 0.929 195 R CA 0.006 56.091 56.100 -0.025 0.000 1.084 195 R CB 0.486 30.788 30.300 0.004 0.000 1.105 195 R HN 0.031 nan 8.270 nan 0.000 0.515 196 R N -0.245 120.158 120.500 -0.162 0.000 2.873 196 R HA 0.326 4.675 4.340 0.015 0.000 0.264 196 R C -1.683 174.452 176.300 -0.275 0.000 1.026 196 R CA -2.612 53.239 56.100 -0.416 0.000 1.002 196 R CB -0.073 29.643 30.300 -0.973 0.000 1.174 196 R HN -0.195 nan 8.270 nan 0.000 0.488 197 P HA -0.316 nan 4.420 nan 0.000 0.211 197 P C 0.810 178.055 177.300 -0.092 0.000 0.948 197 P CA 1.985 65.013 63.100 -0.119 0.000 1.010 197 P CB 0.367 32.046 31.700 -0.035 0.000 0.737 198 Q N -3.345 116.393 119.800 -0.103 0.000 2.490 198 Q HA 0.351 4.700 4.340 0.015 0.000 0.190 198 Q C 0.813 176.754 176.000 -0.098 0.000 0.969 198 Q CA 0.548 56.291 55.803 -0.100 0.000 0.844 198 Q CB -0.498 28.167 28.738 -0.122 0.000 1.050 198 Q HN -0.010 nan 8.270 nan 0.000 0.601 199 S N -0.616 115.006 115.700 -0.129 0.000 3.807 199 S HA -0.205 4.273 4.470 0.015 0.000 0.304 199 S C 0.644 175.165 174.600 -0.131 0.000 1.152 199 S CA 0.085 58.209 58.200 -0.128 0.000 0.852 199 S CB -2.482 60.629 63.200 -0.149 0.000 0.924 199 S HN 0.982 nan 8.310 nan 0.000 0.545 200 C N -0.377 118.851 119.300 -0.121 0.000 0.217 200 C HA -0.246 4.223 4.460 0.015 0.000 0.018 200 C C 0.904 175.849 174.990 -0.075 0.000 0.174 200 C CA 1.191 60.153 59.018 -0.093 0.000 0.501 200 C CB -1.374 26.304 27.740 -0.103 0.000 3.208 200 C HN 0.746 nan 8.230 nan 0.000 1.117 201 K N 0.858 121.224 120.400 -0.056 0.000 2.156 201 K HA 0.743 5.072 4.320 0.015 0.000 0.250 201 K C -0.967 175.597 176.600 -0.061 0.000 0.955 201 K CA -0.546 55.714 56.287 -0.044 0.000 0.855 201 K CB 1.513 34.011 32.500 -0.003 0.000 1.101 201 K HN 0.619 nan 8.250 nan 0.000 0.434 202 V N 2.783 122.652 119.914 -0.076 0.000 2.334 202 V HA 0.165 4.294 4.120 0.015 0.000 0.281 202 V C -0.479 175.597 176.094 -0.030 0.000 1.016 202 V CA -1.004 61.244 62.300 -0.088 0.000 0.832 202 V CB 1.119 32.839 31.823 -0.171 0.000 0.999 202 V HN 0.530 nan 8.190 nan 0.000 0.439 203 L N 7.567 128.791 121.223 0.002 0.000 2.278 203 L HA 0.498 4.847 4.340 0.015 0.000 0.287 203 L C -0.146 176.736 176.870 0.020 0.000 1.072 203 L CA 0.443 55.295 54.840 0.020 0.000 0.819 203 L CB 1.234 43.322 42.059 0.048 0.000 1.176 203 L HN 0.428 nan 8.230 nan 0.000 0.435 204 V N 6.684 126.603 119.914 0.009 0.000 2.439 204 V HA 0.434 4.562 4.120 0.015 0.000 0.282 204 V C -0.179 175.873 176.094 -0.071 0.000 1.039 204 V CA -0.547 61.745 62.300 -0.014 0.000 0.913 204 V CB 1.375 33.195 31.823 -0.005 0.000 0.983 204 V HN 0.538 nan 8.190 nan 0.000 0.460 205 L N 3.654 124.789 121.223 -0.147 0.000 2.362 205 L HA 0.491 4.840 4.340 0.015 0.000 0.275 205 L C -0.268 176.497 176.870 -0.176 0.000 0.998 205 L CA -0.308 54.451 54.840 -0.135 0.000 0.820 205 L CB 1.740 43.715 42.059 -0.141 0.000 1.270 205 L HN 0.617 nan 8.230 nan 0.000 0.415 206 D N 2.433 122.766 120.400 -0.112 0.000 2.358 206 D HA 0.394 5.043 4.640 0.015 0.000 0.258 206 D C 0.312 176.565 176.300 -0.078 0.000 1.223 206 D CA 0.284 54.224 54.000 -0.100 0.000 0.886 206 D CB 1.343 42.108 40.800 -0.059 0.000 1.120 206 D HN 0.604 nan 8.370 nan 0.000 0.482 207 A N 3.850 126.613 122.820 -0.095 0.000 2.535 207 A HA 0.152 4.481 4.320 0.015 0.000 0.273 207 A C -0.047 177.519 177.584 -0.030 0.000 1.267 207 A CA -0.480 51.524 52.037 -0.055 0.000 0.940 207 A CB 0.235 19.189 19.000 -0.076 0.000 1.101 207 A HN 0.410 nan 8.150 nan 0.000 0.521 208 D N 2.055 122.434 120.400 -0.035 0.000 2.352 208 D HA 0.330 4.979 4.640 0.015 0.000 0.245 208 D C 0.865 177.161 176.300 -0.007 0.000 1.224 208 D CA -0.146 53.843 54.000 -0.019 0.000 0.879 208 D CB 0.551 41.336 40.800 -0.025 0.000 1.057 208 D HN 0.026 nan 8.370 nan 0.000 0.491 209 L N 0.000 121.227 121.223 0.006 0.000 2.949 209 L HA 0.000 4.349 4.340 0.015 0.000 0.249 209 L CA 0.000 54.849 54.840 0.015 0.000 0.813 209 L CB 0.000 42.068 42.059 0.016 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502