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 2e3j_1_A DATA FIRST_RESID 4 DATA SEQUENCE VHRILNCRGT RIHAVADSPP DQQGPLVVLL HGFPESWYSW RHQIPALAGA DATA SEQUENCE GYRVVAIDQR GYGRSSKYRV QKAYRIKELV GDVVGVLDSY GAEQAFVVGH DATA SEQUENCE DWGAPVAWTF AWLHPDRCAG VVGISVPFAG RGVIGLPGSP FGERRPSDYH DATA SEQUENCE LELAGPGRVW YQDYFAVQDG IITEIEEDLR GWLLGLTYTV SGEGMMAATK DATA SEQUENCE AAVXXXXXXX SMDPIDVIRA GPLCMAEGAR LKDAFVYPET MPAWFTEADL DATA SEQUENCE DFYTGEFERS GFGGPLSFYH NIDNDWHDLA DQQGKPLTPP ALFIGGQYDV DATA SEQUENCE GTIWGAQAIE RAHEVMPNYR GTHMIADVGH WIQQEAPEET NRLLLDFLGG DATA SEQUENCE LRP 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.000 176.094 -0.157 0.000 1.182 4 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 4 V CB 0.000 31.845 31.823 0.036 0.000 1.184 5 H N 2.012 121.021 119.070 -0.102 0.000 2.502 5 H HA 0.806 5.369 4.556 0.012 0.000 0.327 5 H C 0.101 175.385 175.328 -0.073 0.000 1.099 5 H CA 0.214 56.196 56.048 -0.111 0.000 1.323 5 H CB 0.717 30.490 29.762 0.018 0.000 1.450 5 H HN 0.241 nan 8.280 nan 0.000 0.502 6 R N 2.265 122.737 120.500 -0.047 0.000 2.725 6 R HA 0.437 4.783 4.340 0.011 0.000 0.277 6 R C -1.174 175.134 176.300 0.014 0.000 0.987 6 R CA -1.004 55.089 56.100 -0.011 0.000 0.901 6 R CB 2.315 32.597 30.300 -0.031 0.000 1.207 6 R HN 0.456 nan 8.270 nan 0.000 0.463 7 I N 4.532 125.131 120.570 0.047 0.000 2.382 7 I HA 0.350 4.527 4.170 0.011 0.000 0.285 7 I C -0.252 175.887 176.117 0.037 0.000 1.007 7 I CA -0.513 60.831 61.300 0.073 0.000 1.142 7 I CB 1.256 39.305 38.000 0.081 0.000 1.289 7 I HN 0.405 nan 8.210 nan 0.000 0.453 8 L N 5.465 126.716 121.223 0.047 0.000 2.331 8 L HA 0.503 4.849 4.340 0.011 0.000 0.275 8 L C 0.282 177.182 176.870 0.049 0.000 1.022 8 L CA -0.743 54.119 54.840 0.036 0.000 0.812 8 L CB 1.383 43.474 42.059 0.052 0.000 1.257 8 L HN 0.441 nan 8.230 nan 0.000 0.435 9 N N 1.283 120.005 118.700 0.036 0.000 2.527 9 N HA 0.209 4.955 4.740 0.011 0.000 0.236 9 N C -1.132 174.407 175.510 0.049 0.000 0.999 9 N CA -0.455 52.621 53.050 0.044 0.000 0.935 9 N CB 0.749 39.256 38.487 0.032 0.000 1.132 9 N HN 0.557 nan 8.380 nan 0.000 0.511 10 C N 4.748 124.087 119.300 0.065 0.000 2.145 10 C HA 0.291 4.757 4.460 0.011 0.000 0.374 10 C C 0.334 175.361 174.990 0.062 0.000 1.035 10 C CA -0.780 58.276 59.018 0.064 0.000 1.431 10 C CB -1.971 25.814 27.740 0.076 0.000 1.789 10 C HN 0.894 nan 8.230 nan 0.000 0.483 11 R N 0.788 121.317 120.500 0.049 0.000 3.225 11 R HA -0.125 4.222 4.340 0.011 0.000 0.245 11 R C 0.697 177.028 176.300 0.051 0.000 0.928 11 R CA 1.079 57.205 56.100 0.043 0.000 0.632 11 R CB -2.495 27.827 30.300 0.036 0.000 1.038 11 R HN 1.707 nan 8.270 nan 0.000 0.461 12 G N -2.453 106.383 108.800 0.061 0.000 2.194 12 G HA2 -0.264 3.702 3.960 0.011 0.000 0.236 12 G HA3 -0.264 3.702 3.960 0.011 0.000 0.236 12 G C 0.243 175.216 174.900 0.122 0.000 0.987 12 G CA 0.108 45.255 45.100 0.078 0.000 0.635 12 G HN 0.733 nan 8.290 nan 0.000 0.520 13 T N 1.139 115.770 114.554 0.128 0.000 2.779 13 T HA 0.552 4.909 4.350 0.011 0.000 0.280 13 T C 0.182 174.955 174.700 0.122 0.000 0.987 13 T CA -0.534 61.671 62.100 0.174 0.000 0.966 13 T CB 1.823 70.817 68.868 0.211 0.000 0.933 13 T HN 0.444 nan 8.240 nan 0.000 0.442 14 R N 4.002 124.560 120.500 0.098 0.000 2.296 14 R HA 0.303 4.650 4.340 0.011 0.000 0.323 14 R C -0.781 175.593 176.300 0.122 0.000 1.067 14 R CA -0.270 55.883 56.100 0.088 0.000 0.946 14 R CB 0.139 30.475 30.300 0.061 0.000 0.991 14 R HN 0.443 nan 8.270 nan 0.000 0.448 15 I N 5.409 126.056 120.570 0.128 0.000 2.389 15 I HA 0.161 4.337 4.170 0.011 0.000 0.288 15 I C 0.160 176.370 176.117 0.155 0.000 0.999 15 I CA -0.613 60.781 61.300 0.156 0.000 1.129 15 I CB 1.236 39.314 38.000 0.130 0.000 1.288 15 I HN 0.683 nan 8.210 nan 0.000 0.444 16 H N 6.541 125.678 119.070 0.112 0.000 2.511 16 H HA 0.756 5.319 4.556 0.011 0.000 0.346 16 H C -1.338 174.023 175.328 0.056 0.000 1.128 16 H CA -0.315 55.783 56.048 0.083 0.000 1.342 16 H CB 1.905 31.731 29.762 0.107 0.000 1.470 16 H HN 0.751 nan 8.280 nan 0.000 0.546 17 A N 3.985 126.278 122.820 -0.878 0.000 2.609 17 A HA 0.476 4.802 4.320 0.011 0.000 0.291 17 A C -1.537 175.526 177.584 -0.868 0.000 1.096 17 A CA -0.618 51.010 52.037 -0.682 0.000 0.684 17 A CB 1.599 20.451 19.000 -0.246 0.000 1.282 17 A HN 0.460 nan 8.150 nan 0.000 0.412 18 V N 1.138 120.605 119.914 -0.745 0.000 2.378 18 V HA 0.689 4.816 4.120 0.011 0.000 0.288 18 V C 0.433 176.305 176.094 -0.369 0.000 1.016 18 V CA 0.136 61.963 62.300 -0.789 0.000 0.840 18 V CB 1.069 32.151 31.823 -1.236 0.000 0.994 18 V HN 1.448 nan 8.190 nan 0.000 0.431 19 A N 3.948 126.621 122.820 -0.245 0.000 2.322 19 A HA 0.941 5.267 4.320 0.011 0.000 0.327 19 A C -0.965 176.577 177.584 -0.071 0.000 1.134 19 A CA -0.444 51.526 52.037 -0.111 0.000 0.831 19 A CB 1.732 20.737 19.000 0.009 0.000 1.288 19 A HN 0.768 nan 8.150 nan 0.000 0.472 20 D N -1.394 118.983 120.400 -0.037 0.000 2.769 20 D HA 0.565 5.212 4.640 0.011 0.000 0.219 20 D C -0.801 175.502 176.300 0.005 0.000 1.245 20 D CA 0.718 54.712 54.000 -0.010 0.000 0.801 20 D CB 1.746 42.542 40.800 -0.006 0.000 1.598 20 D HN 1.086 nan 8.370 nan 0.000 0.485 21 S N 1.355 117.065 115.700 0.017 0.000 2.656 21 S HA 0.734 5.211 4.470 0.011 0.000 0.265 21 S C -2.967 171.641 174.600 0.014 0.000 1.132 21 S CA -1.158 57.055 58.200 0.021 0.000 0.819 21 S CB 0.844 64.062 63.200 0.030 0.000 1.119 21 S HN 0.239 nan 8.310 nan 0.000 0.476 22 P HA 0.257 nan 4.420 nan 0.000 0.269 22 P C -1.676 175.625 177.300 0.003 0.000 1.215 22 P CA -1.202 61.895 63.100 -0.005 0.000 0.780 22 P CB 0.141 31.827 31.700 -0.023 0.000 0.898 23 P HA -0.225 nan 4.420 nan 0.000 0.219 23 P C 0.719 178.021 177.300 0.004 0.000 1.146 23 P CA 1.547 64.650 63.100 0.004 0.000 0.808 23 P CB -0.126 31.575 31.700 0.002 0.000 0.779 24 D N -0.293 120.107 120.400 -0.000 0.000 2.310 24 D HA -0.181 4.466 4.640 0.011 0.000 0.212 24 D C 0.744 177.047 176.300 0.007 0.000 0.965 24 D CA 0.466 54.465 54.000 -0.000 0.000 0.879 24 D CB -1.079 39.717 40.800 -0.007 0.000 0.921 24 D HN 0.226 nan 8.370 nan 0.000 0.510 25 Q N -1.176 118.632 119.800 0.012 0.000 2.487 25 Q HA -0.226 4.121 4.340 0.011 0.000 0.279 25 Q C -0.752 175.266 176.000 0.031 0.000 1.228 25 Q CA 0.610 56.430 55.803 0.028 0.000 0.873 25 Q CB -1.765 26.991 28.738 0.030 0.000 1.260 25 Q HN 0.436 nan 8.270 nan 0.000 0.471 26 Q N -1.225 118.584 119.800 0.014 0.000 2.433 26 Q HA 0.854 5.200 4.340 0.011 0.000 0.279 26 Q C -0.127 175.868 176.000 -0.009 0.000 1.105 26 Q CA 0.218 56.026 55.803 0.009 0.000 0.815 26 Q CB 2.507 31.243 28.738 -0.004 0.000 1.403 26 Q HN 0.344 nan 8.270 nan 0.000 0.435 27 G N 1.058 109.854 108.800 -0.007 0.000 2.335 27 G HA2 0.083 4.049 3.960 0.011 0.000 0.592 27 G HA3 0.083 4.049 3.960 0.011 0.000 0.592 27 G C -3.073 171.858 174.900 0.050 0.000 1.442 27 G CA -1.214 43.865 45.100 -0.035 0.000 0.976 27 G HN 0.420 nan 8.290 nan 0.000 0.652 28 P HA 0.388 nan 4.420 nan 0.000 0.268 28 P C 0.003 177.461 177.300 0.263 0.000 1.208 28 P CA -0.432 62.831 63.100 0.272 0.000 0.777 28 P CB 0.670 32.721 31.700 0.585 0.000 0.875 29 L N 3.851 125.159 121.223 0.143 0.000 2.326 29 L HA 0.362 4.709 4.340 0.011 0.000 0.278 29 L C -0.900 176.010 176.870 0.067 0.000 1.092 29 L CA -0.055 54.800 54.840 0.025 0.000 0.810 29 L CB 0.900 42.908 42.059 -0.084 0.000 1.153 29 L HN 0.051 nan 8.230 nan 0.000 0.439 30 V N 5.841 125.741 119.914 -0.025 0.000 2.483 30 V HA 0.436 4.562 4.120 0.011 0.000 0.297 30 V C -0.542 175.436 176.094 -0.193 0.000 1.027 30 V CA -0.710 61.553 62.300 -0.062 0.000 0.855 30 V CB 1.854 33.600 31.823 -0.129 0.000 0.995 30 V HN 0.509 nan 8.190 nan 0.000 0.424 31 V N 6.545 126.327 119.914 -0.222 0.000 2.427 31 V HA 0.507 4.633 4.120 0.011 0.000 0.286 31 V C -0.185 175.694 176.094 -0.359 0.000 1.034 31 V CA -0.506 61.624 62.300 -0.283 0.000 0.893 31 V CB 1.644 33.296 31.823 -0.285 0.000 0.982 31 V HN 0.636 nan 8.190 nan 0.000 0.452 32 L N 6.096 127.054 121.223 -0.442 0.000 2.313 32 L HA 0.589 4.936 4.340 0.011 0.000 0.283 32 L C -0.713 175.919 176.870 -0.396 0.000 1.013 32 L CA -0.391 53.978 54.840 -0.786 0.000 0.816 32 L CB 1.465 42.693 42.059 -1.386 0.000 1.236 32 L HN 0.418 nan 8.230 nan 0.000 0.419 33 L N 3.472 124.604 121.223 -0.153 0.000 2.298 33 L HA 0.411 4.758 4.340 0.011 0.000 0.284 33 L C -0.092 177.141 176.870 0.605 0.000 1.013 33 L CA -0.902 54.044 54.840 0.176 0.000 0.824 33 L CB 1.047 43.158 42.059 0.086 0.000 1.221 33 L HN 0.635 nan 8.230 nan 0.000 0.418 34 H N 1.178 120.657 119.070 0.681 0.000 2.509 34 H HA 0.768 5.330 4.556 0.010 0.000 0.359 34 H C 0.255 175.787 175.328 0.339 0.000 1.253 34 H CA -0.298 56.068 56.048 0.529 0.000 1.373 34 H CB 1.006 30.970 29.762 0.337 0.000 1.555 34 H HN 0.520 nan 8.280 nan 0.000 0.586 35 G N -0.532 108.597 108.800 0.547 0.000 3.008 35 G HA2 0.340 4.307 3.960 0.011 0.000 0.181 35 G HA3 0.340 4.307 3.960 0.011 0.000 0.181 35 G C -1.415 173.878 174.900 0.655 0.000 1.309 35 G CA -0.863 44.551 45.100 0.523 0.000 1.009 35 G HN 0.604 nan 8.290 nan 0.000 0.584 36 F N 2.286 122.619 119.950 0.638 0.000 2.420 36 F HA 0.636 5.168 4.527 0.009 0.000 0.342 36 F C -2.069 174.172 175.800 0.735 0.000 1.113 36 F CA -2.796 55.639 58.000 0.725 0.000 1.059 36 F CB 2.470 41.996 39.000 0.876 0.000 1.128 36 F HN 0.077 nan 8.300 nan 0.000 0.475 37 P HA 0.296 nan 4.420 nan 0.000 0.224 37 P C -1.366 175.965 177.300 0.053 0.000 1.784 37 P CA -0.102 62.636 63.100 -0.603 0.000 1.198 37 P CB 1.113 32.040 31.700 -1.290 0.000 1.654 38 E N 0.764 121.199 120.200 0.391 0.000 2.639 38 E HA 0.694 5.051 4.350 0.011 0.000 0.219 38 E C -0.425 176.169 176.600 -0.010 0.000 0.800 38 E CA -0.964 55.586 56.400 0.249 0.000 1.002 38 E CB 1.097 30.942 29.700 0.243 0.000 1.621 38 E HN 0.302 nan 8.360 nan 0.000 0.396 39 S N -1.118 114.464 115.700 -0.197 0.000 2.661 39 S HA 0.102 4.579 4.470 0.011 0.000 0.268 39 S C -0.443 174.115 174.600 -0.071 0.000 1.162 39 S CA -0.642 57.340 58.200 -0.362 0.000 0.817 39 S CB 0.147 63.343 63.200 -0.006 0.000 1.141 39 S HN 0.811 nan 8.310 nan 0.000 0.477 40 W N 1.028 122.462 121.300 0.223 0.000 2.392 40 W HA -0.126 4.541 4.660 0.011 0.000 0.279 40 W C 1.250 177.936 176.519 0.279 0.000 1.225 40 W CA 1.253 58.821 57.345 0.371 0.000 1.233 40 W CB -1.123 28.498 29.460 0.268 0.000 1.122 40 W HN 0.827 nan 8.180 nan 0.000 0.561 41 Y N 3.057 122.728 120.300 -1.049 0.000 2.315 41 Y HA -0.225 4.332 4.550 0.012 0.000 0.288 41 Y C 2.606 178.189 175.900 -0.528 0.000 1.154 41 Y CA 2.316 59.646 58.100 -1.283 0.000 1.229 41 Y CB -0.625 36.718 38.460 -1.863 0.000 0.980 41 Y HN -0.124 nan 8.280 nan 0.000 0.540 42 S N -1.085 114.489 115.700 -0.209 0.000 2.442 42 S HA -0.200 4.276 4.470 0.011 0.000 0.236 42 S C 0.758 175.098 174.600 -0.432 0.000 1.007 42 S CA 1.324 59.379 58.200 -0.242 0.000 0.965 42 S CB -0.515 62.532 63.200 -0.256 0.000 0.773 42 S HN 0.682 nan 8.310 nan 0.000 0.504 43 W N 2.242 123.495 121.300 -0.078 0.000 3.239 43 W HA 0.250 4.914 4.660 0.007 0.000 0.368 43 W C 1.750 178.188 176.519 -0.135 0.000 1.154 43 W CA -0.919 56.394 57.345 -0.053 0.000 1.860 43 W CB -0.138 29.350 29.460 0.047 0.000 1.094 43 W HN 0.231 nan 8.180 nan 0.000 0.643 44 R N -0.199 120.165 120.500 -0.226 0.000 2.139 44 R HA -0.216 4.131 4.340 0.011 0.000 0.243 44 R C 0.753 176.909 176.300 -0.240 0.000 1.145 44 R CA 1.964 57.854 56.100 -0.351 0.000 0.976 44 R CB -1.043 28.735 30.300 -0.871 0.000 0.866 44 R HN 0.363 nan 8.270 nan 0.000 0.449 45 H N -0.637 118.407 119.070 -0.044 0.000 2.551 45 H HA 0.089 4.651 4.556 0.011 0.000 0.266 45 H C 1.539 176.888 175.328 0.035 0.000 0.964 45 H CA 0.527 56.569 56.048 -0.010 0.000 1.180 45 H CB 0.438 30.187 29.762 -0.022 0.000 1.408 45 H HN 0.264 nan 8.280 nan 0.000 0.563 46 Q N 0.089 119.996 119.800 0.178 0.000 2.259 46 Q HA 0.083 4.430 4.340 0.011 0.000 0.201 46 Q C 2.039 178.092 176.000 0.089 0.000 0.938 46 Q CA 0.343 56.233 55.803 0.144 0.000 0.872 46 Q CB 0.256 29.122 28.738 0.214 0.000 0.971 46 Q HN 0.414 nan 8.270 nan 0.000 0.494 47 I N 2.181 122.811 120.570 0.100 0.000 2.087 47 I HA -0.287 3.890 4.170 0.011 0.000 0.240 47 I C -0.660 175.487 176.117 0.050 0.000 1.054 47 I CA 1.687 63.024 61.300 0.063 0.000 1.311 47 I CB -1.503 36.549 38.000 0.088 0.000 1.024 47 I HN 0.220 nan 8.210 nan 0.000 0.402 48 P HA -0.167 nan 4.420 nan 0.000 0.217 48 P C 1.389 178.718 177.300 0.049 0.000 1.150 48 P CA 2.133 65.263 63.100 0.051 0.000 0.832 48 P CB 0.016 31.749 31.700 0.056 0.000 0.787 49 A N 0.558 123.411 122.820 0.053 0.000 1.855 49 A HA -0.112 4.215 4.320 0.011 0.000 0.215 49 A C 2.512 180.130 177.584 0.057 0.000 1.191 49 A CA 1.362 53.427 52.037 0.047 0.000 0.613 49 A CB -1.585 17.440 19.000 0.041 0.000 0.829 49 A HN 0.100 nan 8.150 nan 0.000 0.442 50 L N -0.745 120.508 121.223 0.050 0.000 2.046 50 L HA -0.207 4.140 4.340 0.011 0.000 0.208 50 L C 3.063 180.024 176.870 0.153 0.000 1.077 50 L CA 1.144 56.032 54.840 0.080 0.000 0.747 50 L CB -0.588 41.460 42.059 -0.018 0.000 0.896 50 L HN 0.458 nan 8.230 nan 0.000 0.432 51 A N 0.182 123.052 122.820 0.083 0.000 1.969 51 A HA -0.071 4.255 4.320 0.011 0.000 0.218 51 A C 2.362 179.974 177.584 0.046 0.000 1.169 51 A CA 1.521 53.597 52.037 0.065 0.000 0.635 51 A CB -0.979 18.043 19.000 0.037 0.000 0.810 51 A HN 0.445 nan 8.150 nan 0.000 0.445 52 G N -0.805 108.023 108.800 0.046 0.000 2.448 52 G HA2 0.147 4.114 3.960 0.011 0.000 0.218 52 G HA3 0.147 4.114 3.960 0.011 0.000 0.218 52 G C 1.401 176.311 174.900 0.016 0.000 1.135 52 G CA 0.907 46.022 45.100 0.026 0.000 0.784 52 G HN 0.767 nan 8.290 nan 0.000 0.543 53 A N -0.303 122.549 122.820 0.053 0.000 2.238 53 A HA 0.476 4.803 4.320 0.011 0.000 0.208 53 A C 1.859 179.365 177.584 -0.131 0.000 1.177 53 A CA 1.252 53.311 52.037 0.037 0.000 0.804 53 A CB -0.430 18.678 19.000 0.180 0.000 0.823 53 A HN 1.520 nan 8.150 nan 0.000 0.482 54 G N -2.551 106.166 108.800 -0.138 0.000 2.144 54 G HA2 -0.228 3.738 3.960 0.011 0.000 0.218 54 G HA3 -0.228 3.738 3.960 0.011 0.000 0.218 54 G C -0.196 174.472 174.900 -0.387 0.000 0.988 54 G CA 0.083 45.020 45.100 -0.271 0.000 0.659 54 G HN 0.393 nan 8.290 nan 0.000 0.522 55 Y N -0.011 120.274 120.300 -0.025 0.000 2.419 55 Y HA 0.690 5.248 4.550 0.013 0.000 0.328 55 Y C 1.155 177.036 175.900 -0.031 0.000 1.162 55 Y CA -0.954 57.132 58.100 -0.024 0.000 1.174 55 Y CB 1.015 39.449 38.460 -0.044 0.000 1.228 55 Y HN 0.018 nan 8.280 nan 0.000 0.473 56 R N 1.860 122.437 120.500 0.129 0.000 2.205 56 R HA 0.426 4.772 4.340 0.011 0.000 0.342 56 R C -1.335 174.942 176.300 -0.039 0.000 1.058 56 R CA -0.449 55.666 56.100 0.024 0.000 0.904 56 R CB 0.394 30.694 30.300 -0.000 0.000 1.089 56 R HN 0.370 nan 8.270 nan 0.000 0.471 57 V N 4.066 123.947 119.914 -0.054 0.000 2.439 57 V HA 0.349 4.475 4.120 0.011 0.000 0.282 57 V C 0.109 176.096 176.094 -0.178 0.000 1.039 57 V CA -0.733 61.500 62.300 -0.112 0.000 0.913 57 V CB 1.803 33.585 31.823 -0.069 0.000 0.983 57 V HN 0.366 nan 8.190 nan 0.000 0.460 58 V N 3.620 123.390 119.914 -0.240 0.000 2.482 58 V HA 0.739 4.866 4.120 0.011 0.000 0.295 58 V C 0.113 176.085 176.094 -0.202 0.000 1.026 58 V CA -0.511 61.640 62.300 -0.249 0.000 0.856 58 V CB 1.675 33.273 31.823 -0.376 0.000 1.001 58 V HN 1.007 nan 8.190 nan 0.000 0.424 59 A N 6.692 129.435 122.820 -0.129 0.000 2.277 59 A HA 0.866 5.192 4.320 0.011 0.000 0.318 59 A C -0.340 177.293 177.584 0.082 0.000 1.339 59 A CA -0.467 51.564 52.037 -0.009 0.000 0.875 59 A CB 0.424 19.526 19.000 0.170 0.000 1.158 59 A HN 0.989 nan 8.150 nan 0.000 0.514 60 I N -1.170 119.474 120.570 0.123 0.000 2.918 60 I HA 0.622 4.799 4.170 0.011 0.000 0.316 60 I C -0.789 175.584 176.117 0.426 0.000 1.001 60 I CA -0.770 60.632 61.300 0.170 0.000 1.142 60 I CB 1.158 39.224 38.000 0.111 0.000 1.356 60 I HN 0.276 nan 8.210 nan 0.000 0.524 61 D N 3.222 123.885 120.400 0.439 0.000 2.280 61 D HA 0.252 4.898 4.640 0.011 0.000 0.236 61 D C -0.535 176.053 176.300 0.481 0.000 1.082 61 D CA -0.139 54.226 54.000 0.608 0.000 0.834 61 D CB 1.523 42.674 40.800 0.585 0.000 1.100 61 D HN 0.569 nan 8.370 nan 0.000 0.486 62 Q N 1.108 121.181 119.800 0.455 0.000 2.443 62 Q HA 0.143 4.489 4.340 0.011 0.000 0.232 62 Q C 0.545 176.895 176.000 0.583 0.000 1.026 62 Q CA -0.404 55.630 55.803 0.385 0.000 0.924 62 Q CB 1.176 30.088 28.738 0.291 0.000 1.256 62 Q HN 0.373 nan 8.270 nan 0.000 0.519 63 R N -0.436 120.385 120.500 0.535 0.000 2.638 63 R HA 0.132 4.479 4.340 0.011 0.000 0.268 63 R C 0.732 177.497 176.300 0.775 0.000 1.006 63 R CA 0.634 57.056 56.100 0.537 0.000 1.088 63 R CB -0.258 30.304 30.300 0.437 0.000 0.950 63 R HN 0.893 nan 8.270 nan 0.000 0.419 64 G N 0.605 109.747 108.800 0.571 0.000 2.199 64 G HA2 -0.302 3.664 3.960 0.011 0.000 0.254 64 G HA3 -0.302 3.664 3.960 0.011 0.000 0.254 64 G C -0.516 174.482 174.900 0.163 0.000 0.982 64 G CA 0.328 45.686 45.100 0.429 0.000 0.632 64 G HN 0.655 nan 8.290 nan 0.000 0.529 65 Y N -0.209 120.231 120.300 0.235 0.000 2.549 65 Y HA 0.509 5.066 4.550 0.012 0.000 0.339 65 Y C 1.616 177.548 175.900 0.053 0.000 1.053 65 Y CA 0.257 58.423 58.100 0.109 0.000 1.105 65 Y CB 1.527 40.150 38.460 0.273 0.000 1.258 65 Y HN 0.795 nan 8.280 nan 0.000 0.478 66 G N 1.751 110.588 108.800 0.061 0.000 2.699 66 G HA2 -0.402 3.565 3.960 0.011 0.000 0.351 66 G HA3 -0.402 3.565 3.960 0.011 0.000 0.351 66 G C 0.899 175.797 174.900 -0.003 0.000 1.191 66 G CA 1.321 46.428 45.100 0.012 0.000 0.953 66 G HN 0.729 nan 8.290 nan 0.000 0.557 67 R N 0.534 121.057 120.500 0.038 0.000 2.509 67 R HA 0.416 4.762 4.340 0.011 0.000 0.300 67 R C 0.534 176.888 176.300 0.090 0.000 0.985 67 R CA 0.250 56.329 56.100 -0.035 0.000 1.092 67 R CB 0.644 30.775 30.300 -0.281 0.000 1.237 67 R HN 0.291 nan 8.270 nan 0.000 0.546 68 S N 0.461 116.269 115.700 0.181 0.000 2.652 68 S HA 0.194 4.671 4.470 0.011 0.000 0.270 68 S C 0.225 174.886 174.600 0.103 0.000 1.243 68 S CA -0.514 57.801 58.200 0.191 0.000 0.999 68 S CB 1.576 64.945 63.200 0.283 0.000 0.973 68 S HN 0.089 nan 8.310 nan 0.000 0.544 69 S N 2.334 118.060 115.700 0.043 0.000 2.573 69 S HA 0.006 4.483 4.470 0.011 0.000 0.297 69 S C -0.057 174.433 174.600 -0.184 0.000 1.280 69 S CA 0.267 58.379 58.200 -0.146 0.000 1.061 69 S CB -0.025 63.017 63.200 -0.264 0.000 0.812 69 S HN 0.357 nan 8.310 nan 0.000 0.500 70 K N 3.317 123.555 120.400 -0.270 0.000 2.449 70 K HA 0.328 4.655 4.320 0.011 0.000 0.257 70 K C -1.188 175.295 176.600 -0.194 0.000 0.989 70 K CA -0.245 55.982 56.287 -0.099 0.000 0.916 70 K CB 0.887 33.372 32.500 -0.026 0.000 1.136 70 K HN 0.478 nan 8.250 nan 0.000 0.439 71 Y N 0.515 120.953 120.300 0.230 0.000 2.453 71 Y HA 0.341 4.897 4.550 0.011 0.000 0.326 71 Y C 1.791 177.850 175.900 0.266 0.000 1.186 71 Y CA -0.670 57.513 58.100 0.138 0.000 1.200 71 Y CB 1.698 40.103 38.460 -0.091 0.000 1.247 71 Y HN 0.477 nan 8.280 nan 0.000 0.482 72 R N 0.624 121.323 120.500 0.331 0.000 2.142 72 R HA 0.161 4.508 4.340 0.011 0.000 0.204 72 R C -0.192 176.240 176.300 0.221 0.000 1.059 72 R CA 0.388 56.631 56.100 0.237 0.000 1.055 72 R CB 0.097 30.477 30.300 0.133 0.000 0.976 72 R HN 0.576 nan 8.270 nan 0.000 0.483 73 V N 1.254 121.274 119.914 0.177 0.000 2.788 73 V HA -0.009 4.117 4.120 0.011 0.000 0.307 73 V C 0.875 177.054 176.094 0.142 0.000 1.069 73 V CA -0.262 62.103 62.300 0.108 0.000 1.173 73 V CB 1.327 33.178 31.823 0.046 0.000 0.925 73 V HN 0.305 nan 8.190 nan 0.000 0.492 74 Q N 3.795 123.659 119.800 0.106 0.000 2.119 74 Q HA -0.180 4.167 4.340 0.011 0.000 0.201 74 Q C 2.055 178.135 176.000 0.134 0.000 0.972 74 Q CA 2.303 58.192 55.803 0.144 0.000 0.847 74 Q CB -0.361 28.423 28.738 0.076 0.000 0.903 74 Q HN 1.072 nan 8.270 nan 0.000 0.433 75 K N 0.156 120.586 120.400 0.050 0.000 2.360 75 K HA 0.040 4.367 4.320 0.011 0.000 0.201 75 K C 1.815 178.343 176.600 -0.121 0.000 1.046 75 K CA 1.189 57.474 56.287 -0.004 0.000 0.945 75 K CB -0.197 32.293 32.500 -0.016 0.000 0.750 75 K HN 0.047 nan 8.250 nan 0.000 0.464 76 A N 0.595 123.266 122.820 -0.249 0.000 2.119 76 A HA -0.033 4.293 4.320 0.011 0.000 0.217 76 A C 0.535 177.719 177.584 -0.667 0.000 1.153 76 A CA 0.488 52.180 52.037 -0.575 0.000 0.692 76 A CB -0.451 18.028 19.000 -0.869 0.000 0.799 76 A HN 0.451 nan 8.150 nan 0.000 0.458 77 Y N 0.377 120.623 120.300 -0.090 0.000 2.756 77 Y HA 0.283 4.840 4.550 0.011 0.000 0.300 77 Y C 0.609 176.372 175.900 -0.228 0.000 1.113 77 Y CA -0.635 57.341 58.100 -0.207 0.000 1.291 77 Y CB 0.038 38.405 38.460 -0.154 0.000 1.175 77 Y HN 0.152 nan 8.280 nan 0.000 0.534 78 R N 0.073 120.545 120.500 -0.047 0.000 2.459 78 R HA 0.169 4.515 4.340 0.011 0.000 0.281 78 R C 1.198 177.511 176.300 0.021 0.000 1.050 78 R CA -0.514 55.602 56.100 0.026 0.000 1.055 78 R CB 1.276 31.609 30.300 0.054 0.000 1.045 78 R HN 0.223 nan 8.270 nan 0.000 0.495 79 I N 2.661 123.301 120.570 0.117 0.000 2.143 79 I HA -0.375 3.801 4.170 0.011 0.000 0.245 79 I C 1.594 177.811 176.117 0.167 0.000 1.068 79 I CA 1.952 63.364 61.300 0.188 0.000 1.326 79 I CB -0.022 38.159 38.000 0.301 0.000 1.028 79 I HN 0.564 nan 8.210 nan 0.000 0.412 80 K N -0.040 120.446 120.400 0.142 0.000 2.280 80 K HA -0.148 4.179 4.320 0.011 0.000 0.202 80 K C 1.880 178.538 176.600 0.096 0.000 1.047 80 K CA 1.043 57.412 56.287 0.136 0.000 0.942 80 K CB -0.158 32.406 32.500 0.106 0.000 0.739 80 K HN 0.424 nan 8.250 nan 0.000 0.457 81 E N 0.992 121.216 120.200 0.039 0.000 2.072 81 E HA -0.088 4.269 4.350 0.011 0.000 0.190 81 E C 2.129 178.745 176.600 0.028 0.000 0.982 81 E CA 0.781 57.175 56.400 -0.009 0.000 0.803 81 E CB -0.143 29.494 29.700 -0.106 0.000 0.755 81 E HN 0.296 nan 8.360 nan 0.000 0.453 82 L N 0.487 121.732 121.223 0.037 0.000 2.017 82 L HA -0.153 4.193 4.340 0.011 0.000 0.208 82 L C 2.599 179.558 176.870 0.148 0.000 1.073 82 L CA 0.842 55.735 54.840 0.088 0.000 0.745 82 L CB -0.731 41.380 42.059 0.087 0.000 0.894 82 L HN -0.031 nan 8.230 nan 0.000 0.432 83 V N 0.578 120.608 119.914 0.193 0.000 2.343 83 V HA -0.224 3.903 4.120 0.011 0.000 0.247 83 V C 2.626 178.840 176.094 0.200 0.000 1.051 83 V CA 2.085 64.546 62.300 0.267 0.000 1.036 83 V CB -1.192 30.831 31.823 0.332 0.000 0.654 83 V HN 0.592 nan 8.190 nan 0.000 0.451 84 G N -0.731 108.150 108.800 0.136 0.000 2.448 84 G HA2 -0.231 3.736 3.960 0.011 0.000 0.219 84 G HA3 -0.231 3.736 3.960 0.011 0.000 0.219 84 G C 1.219 176.161 174.900 0.071 0.000 1.127 84 G CA 0.911 46.061 45.100 0.084 0.000 0.766 84 G HN 0.505 nan 8.290 nan 0.000 0.552 85 D N 0.258 120.707 120.400 0.083 0.000 2.123 85 D HA -0.065 4.582 4.640 0.011 0.000 0.200 85 D C 2.789 179.117 176.300 0.047 0.000 0.976 85 D CA 0.567 54.614 54.000 0.078 0.000 0.831 85 D CB -0.294 40.571 40.800 0.108 0.000 0.974 85 D HN 0.200 nan 8.370 nan 0.000 0.469 86 V N 0.967 120.895 119.914 0.023 0.000 2.343 86 V HA -0.207 3.919 4.120 0.011 0.000 0.247 86 V C 2.700 178.751 176.094 -0.072 0.000 1.051 86 V CA 1.034 63.270 62.300 -0.106 0.000 1.036 86 V CB -0.522 31.124 31.823 -0.295 0.000 0.654 86 V HN 0.050 nan 8.190 nan 0.000 0.451 87 V N 1.049 120.994 119.914 0.052 0.000 2.392 87 V HA -0.207 3.919 4.120 0.011 0.000 0.249 87 V C 2.615 178.734 176.094 0.042 0.000 1.059 87 V CA 2.193 64.537 62.300 0.074 0.000 1.051 87 V CB -1.392 30.415 31.823 -0.027 0.000 0.658 87 V HN 0.626 nan 8.190 nan 0.000 0.455 88 G N -0.426 108.398 108.800 0.040 0.000 2.422 88 G HA2 -0.169 3.798 3.960 0.011 0.000 0.218 88 G HA3 -0.169 3.798 3.960 0.011 0.000 0.218 88 G C 1.626 176.562 174.900 0.060 0.000 1.140 88 G CA 1.113 46.242 45.100 0.048 0.000 0.775 88 G HN 0.390 nan 8.290 nan 0.000 0.545 89 V N 0.822 120.764 119.914 0.048 0.000 2.237 89 V HA -0.149 3.978 4.120 0.011 0.000 0.245 89 V C 2.868 179.034 176.094 0.121 0.000 1.046 89 V CA 1.529 63.875 62.300 0.076 0.000 1.007 89 V CB -0.576 31.243 31.823 -0.007 0.000 0.638 89 V HN 0.258 nan 8.190 nan 0.000 0.445 90 L N 0.242 121.494 121.223 0.047 0.000 2.043 90 L HA -0.229 4.118 4.340 0.011 0.000 0.212 90 L C 2.209 179.147 176.870 0.113 0.000 1.075 90 L CA 2.049 56.932 54.840 0.071 0.000 0.752 90 L CB -1.038 41.053 42.059 0.053 0.000 0.891 90 L HN 0.333 nan 8.230 nan 0.000 0.432 91 D N -1.151 119.300 120.400 0.084 0.000 2.149 91 D HA -0.143 4.504 4.640 0.011 0.000 0.198 91 D C 2.364 178.699 176.300 0.059 0.000 0.990 91 D CA 1.317 55.356 54.000 0.065 0.000 0.839 91 D CB -0.094 40.735 40.800 0.048 0.000 0.948 91 D HN 0.215 nan 8.370 nan 0.000 0.460 92 S N -0.434 115.311 115.700 0.075 0.000 2.383 92 S HA -0.138 4.339 4.470 0.011 0.000 0.227 92 S C 1.407 175.954 174.600 -0.088 0.000 1.026 92 S CA 0.623 58.824 58.200 0.001 0.000 0.981 92 S CB -0.195 63.013 63.200 0.013 0.000 0.818 92 S HN 0.343 nan 8.310 nan 0.000 0.472 93 Y N 1.029 121.323 120.300 -0.011 0.000 2.466 93 Y HA 0.293 4.851 4.550 0.012 0.000 0.272 93 Y C 1.627 177.525 175.900 -0.004 0.000 1.169 93 Y CA -0.224 57.870 58.100 -0.010 0.000 1.285 93 Y CB -0.313 38.139 38.460 -0.015 0.000 1.078 93 Y HN 0.297 nan 8.280 nan 0.000 0.523 94 G N 1.018 109.875 108.800 0.096 0.000 2.366 94 G HA2 -0.147 3.819 3.960 0.011 0.000 0.299 94 G HA3 -0.147 3.819 3.960 0.011 0.000 0.299 94 G C 0.004 174.949 174.900 0.076 0.000 1.020 94 G CA 0.253 45.391 45.100 0.063 0.000 1.026 94 G HN 0.613 nan 8.290 nan 0.000 0.512 95 A N -0.565 122.310 122.820 0.092 0.000 2.271 95 A HA 0.770 5.097 4.320 0.011 0.000 0.317 95 A C 0.950 178.562 177.584 0.047 0.000 1.245 95 A CA 0.598 52.674 52.037 0.066 0.000 0.857 95 A CB 0.931 19.968 19.000 0.061 0.000 1.175 95 A HN 0.566 nan 8.150 nan 0.000 0.512 96 E N 2.030 122.249 120.200 0.031 0.000 2.072 96 E HA -0.128 4.228 4.350 0.011 0.000 0.191 96 E C 0.422 177.037 176.600 0.025 0.000 0.985 96 E CA 1.193 57.609 56.400 0.027 0.000 0.801 96 E CB 0.106 29.814 29.700 0.014 0.000 0.750 96 E HN 0.808 nan 8.360 nan 0.000 0.452 97 Q N -1.169 118.628 119.800 -0.005 0.000 2.528 97 Q HA 0.724 5.071 4.340 0.011 0.000 0.289 97 Q C -1.556 174.392 176.000 -0.086 0.000 1.091 97 Q CA -0.756 55.026 55.803 -0.036 0.000 0.797 97 Q CB 2.492 31.167 28.738 -0.105 0.000 1.466 97 Q HN 0.178 nan 8.270 nan 0.000 0.436 98 A N 0.570 123.306 122.820 -0.138 0.000 2.599 98 A HA 0.648 4.975 4.320 0.011 0.000 0.294 98 A C -1.943 175.492 177.584 -0.248 0.000 1.055 98 A CA -0.668 51.255 52.037 -0.189 0.000 0.683 98 A CB 0.729 19.666 19.000 -0.105 0.000 1.278 98 A HN 0.498 nan 8.150 nan 0.000 0.412 99 F N 0.796 120.729 119.950 -0.028 0.000 2.410 99 F HA 0.536 5.069 4.527 0.011 0.000 0.348 99 F C 0.389 176.127 175.800 -0.103 0.000 1.106 99 F CA -0.187 57.797 58.000 -0.027 0.000 1.163 99 F CB 1.783 40.737 39.000 -0.077 0.000 1.129 99 F HN 0.262 nan 8.300 nan 0.000 0.516 100 V N 4.495 124.454 119.914 0.075 0.000 2.448 100 V HA 0.544 4.670 4.120 0.011 0.000 0.295 100 V C -0.637 175.388 176.094 -0.115 0.000 1.025 100 V CA -0.812 61.427 62.300 -0.102 0.000 0.859 100 V CB 1.869 33.574 31.823 -0.197 0.000 0.988 100 V HN 0.475 nan 8.190 nan 0.000 0.431 101 V N 3.581 123.364 119.914 -0.218 0.000 2.487 101 V HA 0.887 5.014 4.120 0.011 0.000 0.298 101 V C 0.463 176.435 176.094 -0.203 0.000 1.028 101 V CA -0.279 61.872 62.300 -0.249 0.000 0.860 101 V CB 1.720 33.330 31.823 -0.356 0.000 0.991 101 V HN 0.978 nan 8.190 nan 0.000 0.427 102 G N 2.001 110.765 108.800 -0.061 0.000 2.571 102 G HA2 0.610 4.576 3.960 0.011 0.000 0.304 102 G HA3 0.610 4.576 3.960 0.011 0.000 0.304 102 G C -1.569 173.521 174.900 0.316 0.000 1.314 102 G CA -0.443 44.749 45.100 0.153 0.000 0.975 102 G HN 0.775 nan 8.290 nan 0.000 0.485 103 H N 1.413 120.712 119.070 0.382 0.000 2.572 103 H HA 0.435 4.996 4.556 0.007 0.000 0.359 103 H C 0.443 175.893 175.328 0.202 0.000 1.134 103 H CA 0.417 56.592 56.048 0.211 0.000 1.187 103 H CB 2.357 32.138 29.762 0.032 0.000 1.597 103 H HN 0.762 nan 8.280 nan 0.000 0.524 104 D N 2.491 122.526 120.400 -0.609 0.000 3.608 104 D HA -0.352 4.295 4.640 0.011 0.000 0.152 104 D C 0.890 177.217 176.300 0.045 0.000 0.971 104 D CA 2.527 56.350 54.000 -0.295 0.000 1.072 104 D CB -1.141 39.520 40.800 -0.232 0.000 0.507 104 D HN 0.720 nan 8.370 nan 0.000 0.520 105 W N 0.371 121.777 121.300 0.176 0.000 2.387 105 W HA 0.058 4.729 4.660 0.018 0.000 0.272 105 W C 2.421 179.093 176.519 0.255 0.000 1.224 105 W CA 1.172 58.662 57.345 0.242 0.000 1.210 105 W CB -0.508 29.107 29.460 0.259 0.000 1.125 105 W HN 0.412 nan 8.180 nan 0.000 0.572 106 G N -0.473 108.576 108.800 0.415 0.000 2.443 106 G HA2 -0.156 3.810 3.960 0.011 0.000 0.219 106 G HA3 -0.156 3.810 3.960 0.011 0.000 0.219 106 G C 1.580 176.623 174.900 0.238 0.000 1.131 106 G CA 0.934 46.230 45.100 0.327 0.000 0.775 106 G HN 0.300 nan 8.290 nan 0.000 0.547 107 A N 1.699 124.626 122.820 0.178 0.000 1.855 107 A HA 0.095 4.422 4.320 0.011 0.000 0.215 107 A C 0.703 178.388 177.584 0.168 0.000 1.191 107 A CA 1.729 53.775 52.037 0.015 0.000 0.613 107 A CB -1.120 17.933 19.000 0.088 0.000 0.829 107 A HN 0.333 nan 8.150 nan 0.000 0.442 108 P HA -0.118 nan 4.420 nan 0.000 0.216 108 P C 1.562 179.165 177.300 0.505 0.000 1.150 108 P CA 1.355 64.756 63.100 0.501 0.000 0.843 108 P CB -0.084 31.806 31.700 0.316 0.000 0.787 109 V N -0.287 119.895 119.914 0.448 0.000 2.427 109 V HA -0.199 3.927 4.120 0.011 0.000 0.248 109 V C 2.391 178.697 176.094 0.354 0.000 1.051 109 V CA 2.153 64.696 62.300 0.404 0.000 1.048 109 V CB -1.614 30.425 31.823 0.361 0.000 0.666 109 V HN 0.100 nan 8.190 nan 0.000 0.456 110 A N -1.059 121.898 122.820 0.227 0.000 1.897 110 A HA -0.182 4.145 4.320 0.011 0.000 0.215 110 A C 1.977 179.729 177.584 0.278 0.000 1.181 110 A CA 1.444 53.565 52.037 0.140 0.000 0.620 110 A CB -0.750 18.186 19.000 -0.107 0.000 0.821 110 A HN 0.642 nan 8.150 nan 0.000 0.443 111 W N 0.258 121.711 121.300 0.254 0.000 2.354 111 W HA -0.137 4.525 4.660 0.002 0.000 0.315 111 W C 2.590 179.238 176.519 0.214 0.000 1.206 111 W CA 1.388 58.822 57.345 0.150 0.000 1.290 111 W CB -0.611 28.993 29.460 0.239 0.000 1.152 111 W HN 0.226 nan 8.180 nan 0.000 0.489 112 T N 0.441 115.376 114.554 0.635 0.000 2.833 112 T HA -0.252 4.105 4.350 0.011 0.000 0.269 112 T C 1.341 176.355 174.700 0.524 0.000 1.054 112 T CA 1.397 63.876 62.100 0.631 0.000 1.135 112 T CB -0.629 68.588 68.868 0.581 0.000 0.869 112 T HN 0.135 nan 8.240 nan 0.000 0.466 113 F N 2.267 122.426 119.950 0.349 0.000 2.171 113 F HA 0.038 4.571 4.527 0.009 0.000 0.300 113 F C 2.360 178.341 175.800 0.301 0.000 1.090 113 F CA 0.983 59.161 58.000 0.298 0.000 1.293 113 F CB -0.473 38.637 39.000 0.184 0.000 1.013 113 F HN 0.138 nan 8.300 nan 0.000 0.486 114 A N -0.477 122.502 122.820 0.264 0.000 1.968 114 A HA -0.143 4.184 4.320 0.011 0.000 0.217 114 A C 2.053 179.726 177.584 0.149 0.000 1.169 114 A CA 1.124 53.243 52.037 0.137 0.000 0.638 114 A CB -1.558 17.589 19.000 0.245 0.000 0.812 114 A HN 0.673 nan 8.150 nan 0.000 0.446 115 W N 0.691 121.995 121.300 0.007 0.000 2.378 115 W HA -0.070 4.601 4.660 0.020 0.000 0.313 115 W C 1.825 178.309 176.519 -0.058 0.000 1.197 115 W CA 1.509 58.848 57.345 -0.011 0.000 1.304 115 W CB -0.629 28.887 29.460 0.093 0.000 1.148 115 W HN 0.265 nan 8.180 nan 0.000 0.494 116 L N -1.512 119.766 121.223 0.093 0.000 2.270 116 L HA -0.055 4.292 4.340 0.011 0.000 0.210 116 L C 0.424 176.985 176.870 -0.514 0.000 1.104 116 L CA 0.907 55.609 54.840 -0.230 0.000 0.804 116 L CB -0.624 41.328 42.059 -0.179 0.000 0.937 116 L HN -0.130 nan 8.230 nan 0.000 0.450 117 H N -0.985 117.927 119.070 -0.264 0.000 2.551 117 H HA 0.148 4.710 4.556 0.010 0.000 0.238 117 H C -1.671 173.463 175.328 -0.324 0.000 1.345 117 H CA -1.393 54.445 56.048 -0.350 0.000 1.105 117 H CB 0.164 29.583 29.762 -0.571 0.000 1.805 117 H HN -0.026 nan 8.280 nan 0.000 0.553 118 P HA -0.220 nan 4.420 nan 0.000 0.218 118 P C 0.942 178.227 177.300 -0.026 0.000 1.146 118 P CA 1.361 64.438 63.100 -0.039 0.000 0.813 118 P CB 0.489 32.188 31.700 -0.001 0.000 0.778 119 D N -0.753 119.631 120.400 -0.027 0.000 2.348 119 D HA -0.126 4.521 4.640 0.011 0.000 0.216 119 D C 1.401 177.706 176.300 0.008 0.000 0.970 119 D CA 0.592 54.588 54.000 -0.006 0.000 0.889 119 D CB -0.260 40.540 40.800 -0.001 0.000 0.912 119 D HN 0.127 nan 8.370 nan 0.000 0.524 120 R N -0.274 120.229 120.500 0.006 0.000 2.437 120 R HA 0.174 4.520 4.340 0.011 0.000 0.257 120 R C -0.152 176.233 176.300 0.143 0.000 0.927 120 R CA -0.263 55.880 56.100 0.072 0.000 1.078 120 R CB -0.338 30.031 30.300 0.116 0.000 1.161 120 R HN 0.140 nan 8.270 nan 0.000 0.529 121 C N 1.020 120.366 119.300 0.077 0.000 2.301 121 C HA 0.681 5.147 4.460 0.011 0.000 0.323 121 C C 1.460 176.448 174.990 -0.003 0.000 1.265 121 C CA -0.420 58.684 59.018 0.143 0.000 1.503 121 C CB 0.602 28.466 27.740 0.207 0.000 2.195 121 C HN 0.540 nan 8.230 nan 0.000 0.477 122 A N 3.850 126.559 122.820 -0.185 0.000 2.178 122 A HA 0.617 4.944 4.320 0.011 0.000 0.211 122 A C 0.965 178.476 177.584 -0.121 0.000 1.157 122 A CA 0.732 52.554 52.037 -0.359 0.000 0.780 122 A CB -0.266 18.138 19.000 -0.993 0.000 0.828 122 A HN 1.681 nan 8.150 nan 0.000 0.476 123 G N -2.051 106.812 108.800 0.106 0.000 2.384 123 G HA2 0.460 4.427 3.960 0.011 0.000 0.300 123 G HA3 0.460 4.427 3.960 0.011 0.000 0.300 123 G C -1.716 173.453 174.900 0.448 0.000 1.582 123 G CA 0.202 45.568 45.100 0.443 0.000 0.875 123 G HN 0.954 nan 8.290 nan 0.000 0.628 124 V N 0.525 120.682 119.914 0.405 0.000 2.841 124 V HA 0.850 4.977 4.120 0.011 0.000 0.310 124 V C -1.131 174.902 176.094 -0.101 0.000 1.090 124 V CA -0.638 61.754 62.300 0.152 0.000 0.930 124 V CB 2.065 33.979 31.823 0.151 0.000 1.014 124 V HN 1.055 nan 8.190 nan 0.000 0.425 125 V N 5.492 125.226 119.914 -0.300 0.000 2.525 125 V HA 0.758 4.885 4.120 0.011 0.000 0.299 125 V C 0.473 176.241 176.094 -0.543 0.000 1.034 125 V CA 0.001 62.039 62.300 -0.435 0.000 0.863 125 V CB 1.645 33.246 31.823 -0.371 0.000 0.999 125 V HN 1.092 nan 8.190 nan 0.000 0.423 126 G N 4.822 113.225 108.800 -0.661 0.000 2.372 126 G HA2 0.761 4.728 3.960 0.011 0.000 0.323 126 G HA3 0.761 4.728 3.960 0.011 0.000 0.323 126 G C -0.856 174.089 174.900 0.075 0.000 1.152 126 G CA -0.476 44.333 45.100 -0.486 0.000 0.906 126 G HN 0.602 nan 8.290 nan 0.000 0.460 127 I N 1.831 122.457 120.570 0.092 0.000 2.404 127 I HA 0.358 4.534 4.170 0.011 0.000 0.293 127 I C 1.188 177.408 176.117 0.171 0.000 0.992 127 I CA -0.256 61.075 61.300 0.052 0.000 1.149 127 I CB 1.940 40.017 38.000 0.127 0.000 1.315 127 I HN 0.752 nan 8.210 nan 0.000 0.446 128 S N 4.142 119.884 115.700 0.070 0.000 1.539 128 S HA -0.168 4.308 4.470 0.011 0.000 0.239 128 S C 0.215 175.076 174.600 0.435 0.000 0.755 128 S CA 1.291 59.589 58.200 0.163 0.000 1.322 128 S CB -0.689 62.489 63.200 -0.037 0.000 1.628 128 S HN 0.427 nan 8.310 nan 0.000 0.515 129 V N 5.298 125.482 119.914 0.450 0.000 2.294 129 V HA 0.477 4.603 4.120 0.011 0.000 0.272 129 V C -1.958 174.443 176.094 0.511 0.000 1.027 129 V CA -1.227 61.298 62.300 0.375 0.000 0.823 129 V CB 1.237 33.184 31.823 0.208 0.000 1.030 129 V HN 0.491 nan 8.190 nan 0.000 0.457 130 P HA 0.023 nan 4.420 nan 0.000 0.270 130 P C -0.241 176.825 177.300 -0.391 0.000 1.223 130 P CA -0.370 62.428 63.100 -0.502 0.000 0.785 130 P CB 0.696 31.702 31.700 -1.156 0.000 0.923 131 F N 1.806 120.987 119.950 -1.282 0.000 2.608 131 F HA 0.222 4.753 4.527 0.006 0.000 0.380 131 F C 0.721 175.981 175.800 -0.899 0.000 1.083 131 F CA -0.106 56.914 58.000 -1.634 0.000 1.266 131 F CB 0.009 37.879 39.000 -1.883 0.000 1.076 131 F HN 0.424 nan 8.300 nan 0.000 0.574 132 A N 5.189 127.317 122.820 -1.154 0.000 2.609 132 A HA 0.556 4.882 4.320 0.011 0.000 0.286 132 A C 1.103 178.178 177.584 -0.849 0.000 1.138 132 A CA 0.212 51.604 52.037 -1.075 0.000 0.960 132 A CB -0.959 17.676 19.000 -0.607 0.000 1.208 132 A HN 1.718 nan 8.150 nan 0.000 0.541 133 G N 1.801 109.679 108.800 -1.537 0.000 2.582 133 G HA2 -0.419 3.548 3.960 0.011 0.000 0.288 133 G HA3 -0.419 3.548 3.960 0.011 0.000 0.288 133 G C 1.042 175.919 174.900 -0.038 0.000 1.247 133 G CA 0.966 45.522 45.100 -0.906 0.000 0.972 133 G HN 1.289 nan 8.290 nan 0.000 0.557 134 R N 1.238 121.920 120.500 0.303 0.000 2.341 134 R HA 0.169 4.515 4.340 0.011 0.000 0.213 134 R C 2.339 178.867 176.300 0.381 0.000 1.082 134 R CA 1.873 58.183 56.100 0.350 0.000 1.017 134 R CB -0.647 29.762 30.300 0.181 0.000 0.860 134 R HN 0.905 nan 8.270 nan 0.000 0.473 135 G N 0.684 109.609 108.800 0.208 0.000 2.484 135 G HA2 -0.022 3.945 3.960 0.011 0.000 0.218 135 G HA3 -0.022 3.945 3.960 0.011 0.000 0.218 135 G C 1.064 176.022 174.900 0.096 0.000 1.130 135 G CA 0.810 45.988 45.100 0.130 0.000 0.784 135 G HN 0.225 nan 8.290 nan 0.000 0.543 136 V N -0.611 119.354 119.914 0.084 0.000 0.516 136 V HA -0.278 3.849 4.120 0.011 0.000 0.092 136 V C 0.728 176.807 176.094 -0.025 0.000 2.243 136 V CA 2.005 64.368 62.300 0.105 0.000 3.573 136 V CB -1.200 30.742 31.823 0.198 0.000 0.862 136 V HN 0.380 nan 8.190 nan 0.000 0.902 137 I N 0.846 121.390 120.570 -0.044 0.000 2.439 137 I HA 0.633 4.810 4.170 0.011 0.000 0.283 137 I C 0.676 176.754 176.117 -0.066 0.000 1.023 137 I CA 0.197 61.465 61.300 -0.054 0.000 1.100 137 I CB 1.567 39.563 38.000 -0.006 0.000 1.238 137 I HN 0.338 nan 8.210 nan 0.000 0.445 138 G N 7.171 115.879 108.800 -0.154 0.000 2.442 138 G HA2 0.568 4.534 3.960 0.011 0.000 0.249 138 G HA3 0.568 4.534 3.960 0.011 0.000 0.249 138 G C -0.568 174.293 174.900 -0.065 0.000 1.263 138 G CA -0.206 44.756 45.100 -0.230 0.000 0.846 138 G HN 0.462 nan 8.290 nan 0.000 0.555 139 L N 2.639 123.798 121.223 -0.106 0.000 2.354 139 L HA 0.320 4.667 4.340 0.011 0.000 0.264 139 L C -1.698 175.128 176.870 -0.073 0.000 1.008 139 L CA -2.204 52.602 54.840 -0.058 0.000 0.819 139 L CB 2.809 44.798 42.059 -0.117 0.000 1.339 139 L HN 0.291 nan 8.230 nan 0.000 0.420 140 P HA -0.196 nan 4.420 nan 0.000 0.218 140 P C 1.129 178.408 177.300 -0.036 0.000 1.147 140 P CA 1.565 64.658 63.100 -0.011 0.000 0.827 140 P CB 0.311 32.016 31.700 0.010 0.000 0.778 141 G N -2.187 106.597 108.800 -0.028 0.000 2.486 141 G HA2 -0.031 3.936 3.960 0.011 0.000 0.210 141 G HA3 -0.031 3.936 3.960 0.011 0.000 0.210 141 G C 0.406 175.132 174.900 -0.290 0.000 1.168 141 G CA 0.299 45.376 45.100 -0.039 0.000 0.820 141 G HN 0.312 nan 8.290 nan 0.000 0.544 142 S N 1.529 116.963 115.700 -0.443 0.000 2.516 142 S HA 0.463 4.940 4.470 0.011 0.000 0.268 142 S C -1.319 173.104 174.600 -0.295 0.000 1.251 142 S CA -1.462 56.476 58.200 -0.437 0.000 1.153 142 S CB 1.885 64.675 63.200 -0.683 0.000 1.009 142 S HN 0.064 nan 8.310 nan 0.000 0.479 143 P HA 0.032 nan 4.420 nan 0.000 0.219 143 P C 0.214 177.070 177.300 -0.740 0.000 1.150 143 P CA 0.949 63.801 63.100 -0.412 0.000 0.814 143 P CB 0.005 31.547 31.700 -0.263 0.000 0.787 144 F N -1.096 118.714 119.950 -0.234 0.000 2.814 144 F HA 0.491 5.023 4.527 0.009 0.000 0.326 144 F C 1.210 176.940 175.800 -0.118 0.000 1.159 144 F CA -0.045 57.806 58.000 -0.249 0.000 1.234 144 F CB 0.108 38.945 39.000 -0.272 0.000 1.016 144 F HN -0.042 nan 8.300 nan 0.000 0.510 145 G N 0.703 109.497 108.800 -0.010 0.000 2.225 145 G HA2 -0.318 3.649 3.960 0.011 0.000 0.264 145 G HA3 -0.318 3.649 3.960 0.011 0.000 0.264 145 G C 0.815 175.819 174.900 0.173 0.000 1.060 145 G CA 0.465 45.608 45.100 0.071 0.000 0.833 145 G HN 0.364 nan 8.290 nan 0.000 0.498 146 E N -0.505 119.695 120.200 0.000 0.000 2.085 146 E HA -0.023 4.334 4.350 0.011 0.000 0.194 146 E C 1.871 178.480 176.600 0.015 0.000 0.994 146 E CA 1.437 57.849 56.400 0.019 0.000 0.801 146 E CB 0.102 29.759 29.700 -0.070 0.000 0.743 146 E HN 0.737 nan 8.360 nan 0.000 0.453 147 R N -0.039 120.332 120.500 -0.215 0.000 2.810 147 R HA 0.410 4.757 4.340 0.011 0.000 0.245 147 R C -0.370 175.496 176.300 -0.723 0.000 1.168 147 R CA -1.034 54.893 56.100 -0.288 0.000 1.096 147 R CB 0.845 30.964 30.300 -0.300 0.000 1.259 147 R HN -0.082 nan 8.270 nan 0.000 0.518 148 R N 0.986 120.995 120.500 -0.818 0.000 2.537 148 R HA 0.089 4.435 4.340 0.011 0.000 0.280 148 R C -2.014 173.765 176.300 -0.870 0.000 1.058 148 R CA -0.746 54.564 56.100 -1.318 0.000 1.057 148 R CB 0.690 30.591 30.300 -0.665 0.000 0.973 148 R HN 0.327 nan 8.270 nan 0.000 0.438 149 P HA -0.215 nan 4.420 nan 0.000 0.211 149 P C 0.830 177.674 177.300 -0.760 0.000 1.179 149 P CA 2.032 64.740 63.100 -0.654 0.000 0.910 149 P CB -0.050 31.468 31.700 -0.303 0.000 0.785 150 S N 0.910 116.421 115.700 -0.315 0.000 2.392 150 S HA -0.282 4.194 4.470 0.011 0.000 0.225 150 S C 1.822 176.353 174.600 -0.115 0.000 1.041 150 S CA 2.119 60.285 58.200 -0.056 0.000 1.100 150 S CB -2.054 61.155 63.200 0.015 0.000 1.029 150 S HN 0.232 nan 8.310 nan 0.000 0.424 151 D N 0.561 120.879 120.400 -0.137 0.000 2.158 151 D HA -0.230 4.417 4.640 0.011 0.000 0.197 151 D C 1.775 177.980 176.300 -0.158 0.000 0.995 151 D CA 1.572 55.505 54.000 -0.112 0.000 0.846 151 D CB -1.091 39.652 40.800 -0.094 0.000 0.941 151 D HN 0.596 nan 8.370 nan 0.000 0.456 152 Y N 1.097 121.186 120.300 -0.351 0.000 2.333 152 Y HA -0.213 4.342 4.550 0.009 0.000 0.290 152 Y C 2.129 177.821 175.900 -0.346 0.000 1.144 152 Y CA 1.494 59.375 58.100 -0.366 0.000 1.228 152 Y CB -0.230 37.953 38.460 -0.463 0.000 0.985 152 Y HN 0.058 nan 8.280 nan 0.000 0.542 153 H N -0.203 118.654 119.070 -0.354 0.000 2.276 153 H HA -0.136 4.425 4.556 0.010 0.000 0.301 153 H C 2.374 177.478 175.328 -0.373 0.000 1.073 153 H CA 1.747 57.512 56.048 -0.473 0.000 1.311 153 H CB -0.855 28.804 29.762 -0.171 0.000 1.379 153 H HN 0.318 nan 8.280 nan 0.000 0.494 154 L N 0.332 121.517 121.223 -0.065 0.000 1.950 154 L HA -0.216 4.131 4.340 0.011 0.000 0.233 154 L C 1.278 178.052 176.870 -0.160 0.000 1.090 154 L CA 1.471 56.266 54.840 -0.075 0.000 0.809 154 L CB -0.750 41.277 42.059 -0.053 0.000 0.905 154 L HN 0.195 nan 8.230 nan 0.000 0.439 155 E N 0.160 120.243 120.200 -0.194 0.000 2.390 155 E HA 0.199 4.555 4.350 0.011 0.000 0.261 155 E C -0.300 176.081 176.600 -0.365 0.000 1.076 155 E CA -0.316 55.956 56.400 -0.214 0.000 0.905 155 E CB 0.440 30.041 29.700 -0.165 0.000 0.984 155 E HN 0.134 nan 8.360 nan 0.000 0.427 156 L N 2.147 123.182 121.223 -0.313 0.000 3.523 156 L HA -0.247 4.100 4.340 0.011 0.000 0.668 156 L C 0.165 176.746 176.870 -0.482 0.000 1.211 156 L CA 1.535 56.140 54.840 -0.393 0.000 1.096 156 L CB -2.605 39.135 42.059 -0.532 0.000 1.617 156 L HN 0.721 nan 8.230 nan 0.000 0.873 157 A N -0.579 122.047 122.820 -0.323 0.000 2.409 157 A HA 0.540 4.866 4.320 0.011 0.000 0.219 157 A C 0.671 178.173 177.584 -0.136 0.000 2.880 157 A CA 0.801 52.654 52.037 -0.306 0.000 1.554 157 A CB -0.330 18.413 19.000 -0.429 0.000 0.225 157 A HN 2.103 nan 8.150 nan 0.000 0.542 158 G N -0.129 108.602 108.800 -0.115 0.000 2.158 158 G HA2 0.433 4.400 3.960 0.011 0.000 0.238 158 G HA3 0.433 4.400 3.960 0.011 0.000 0.238 158 G C -1.987 172.878 174.900 -0.058 0.000 1.723 158 G CA 0.199 45.262 45.100 -0.061 0.000 0.911 158 G HN 0.011 nan 8.290 nan 0.000 0.741 159 P HA 0.015 nan 4.420 nan 0.000 0.208 159 P C 1.708 178.987 177.300 -0.035 0.000 1.189 159 P CA 2.299 65.373 63.100 -0.043 0.000 0.931 159 P CB 0.332 32.011 31.700 -0.034 0.000 0.783 160 G N -1.565 107.218 108.800 -0.029 0.000 3.805 160 G HA2 0.167 4.134 3.960 0.011 0.000 0.290 160 G HA3 0.167 4.134 3.960 0.011 0.000 0.290 160 G C 0.320 175.204 174.900 -0.025 0.000 1.077 160 G CA -0.235 44.850 45.100 -0.025 0.000 0.852 160 G HN 0.091 nan 8.290 nan 0.000 0.531 161 R N -1.010 119.475 120.500 -0.024 0.000 2.602 161 R HA 0.731 5.077 4.340 0.011 0.000 0.237 161 R C -0.980 175.316 176.300 -0.007 0.000 1.219 161 R CA -0.659 55.429 56.100 -0.020 0.000 1.121 161 R CB 1.696 31.991 30.300 -0.009 0.000 1.408 161 R HN 0.005 nan 8.270 nan 0.000 0.559 162 V N 0.318 120.233 119.914 0.002 0.000 2.760 162 V HA 0.229 4.355 4.120 0.011 0.000 0.309 162 V C -0.762 175.401 176.094 0.115 0.000 1.077 162 V CA -1.013 61.306 62.300 0.030 0.000 0.910 162 V CB 2.026 33.824 31.823 -0.041 0.000 1.008 162 V HN 0.683 nan 8.190 nan 0.000 0.424 163 W N 5.233 126.467 121.300 -0.110 0.000 2.304 163 W HA 0.198 4.862 4.660 0.007 0.000 0.313 163 W C 1.214 177.642 176.519 -0.152 0.000 1.323 163 W CA -0.577 56.674 57.345 -0.157 0.000 1.223 163 W CB 0.856 30.140 29.460 -0.294 0.000 1.237 163 W HN 0.977 nan 8.180 nan 0.000 0.535 164 Y N 2.830 122.685 120.300 -0.742 0.000 2.151 164 Y HA -0.342 4.214 4.550 0.010 0.000 0.284 164 Y C 1.991 177.313 175.900 -0.964 0.000 1.166 164 Y CA 2.223 59.861 58.100 -0.770 0.000 1.163 164 Y CB -0.773 37.147 38.460 -0.900 0.000 0.974 164 Y HN 0.494 nan 8.280 nan 0.000 0.511 165 Q N 0.459 118.882 119.800 -2.294 0.000 2.135 165 Q HA -0.188 4.158 4.340 0.011 0.000 0.204 165 Q C 1.682 177.372 176.000 -0.518 0.000 0.981 165 Q CA 1.690 56.605 55.803 -1.480 0.000 0.856 165 Q CB -0.263 27.788 28.738 -1.144 0.000 0.902 165 Q HN 0.668 nan 8.270 nan 0.000 0.425 166 D N -0.458 119.737 120.400 -0.341 0.000 2.224 166 D HA -0.138 4.509 4.640 0.011 0.000 0.205 166 D C 1.596 177.941 176.300 0.075 0.000 0.965 166 D CA 0.747 54.735 54.000 -0.021 0.000 0.852 166 D CB -0.076 40.769 40.800 0.075 0.000 0.947 166 D HN 0.247 nan 8.370 nan 0.000 0.494 167 Y N 1.243 121.477 120.300 -0.109 0.000 2.153 167 Y HA -0.183 4.373 4.550 0.010 0.000 0.289 167 Y C 2.025 178.001 175.900 0.127 0.000 1.127 167 Y CA 0.939 59.046 58.100 0.012 0.000 1.131 167 Y CB -0.635 37.832 38.460 0.012 0.000 0.995 167 Y HN -0.232 nan 8.280 nan 0.000 0.505 168 F N 0.534 120.318 119.950 -0.276 0.000 2.063 168 F HA -0.260 4.274 4.527 0.012 0.000 0.298 168 F C 2.745 178.430 175.800 -0.192 0.000 1.109 168 F CA 1.335 59.101 58.000 -0.389 0.000 1.212 168 F CB -1.599 37.015 39.000 -0.643 0.000 0.973 168 F HN 0.163 nan 8.300 nan 0.000 0.480 169 A N -0.310 122.613 122.820 0.170 0.000 2.024 169 A HA -0.131 4.195 4.320 0.011 0.000 0.220 169 A C 2.403 180.144 177.584 0.261 0.000 1.164 169 A CA 1.715 53.906 52.037 0.258 0.000 0.643 169 A CB -1.168 17.953 19.000 0.201 0.000 0.806 169 A HN 0.218 nan 8.150 nan 0.000 0.451 170 V N -0.946 119.042 119.914 0.123 0.000 2.427 170 V HA -0.261 3.866 4.120 0.011 0.000 0.248 170 V C 1.171 177.283 176.094 0.030 0.000 1.051 170 V CA 1.604 63.963 62.300 0.098 0.000 1.048 170 V CB -1.095 30.773 31.823 0.075 0.000 0.666 170 V HN 0.793 nan 8.190 nan 0.000 0.456 171 Q N -0.480 119.282 119.800 -0.064 0.000 2.475 171 Q HA -0.300 4.047 4.340 0.011 0.000 0.280 171 Q C 0.675 176.615 176.000 -0.099 0.000 1.234 171 Q CA 0.997 56.736 55.803 -0.107 0.000 0.873 171 Q CB -1.005 27.695 28.738 -0.063 0.000 1.256 171 Q HN 0.746 nan 8.270 nan 0.000 0.475 172 D N -1.888 118.446 120.400 -0.111 0.000 3.163 172 D HA 0.105 4.751 4.640 0.011 0.000 0.228 172 D C 1.621 177.870 176.300 -0.084 0.000 1.521 172 D CA 1.131 55.091 54.000 -0.067 0.000 1.334 172 D CB -0.491 40.303 40.800 -0.010 0.000 1.126 172 D HN 0.112 nan 8.370 nan 0.000 0.304 173 G N 1.171 109.940 108.800 -0.051 0.000 2.408 173 G HA2 -0.153 3.814 3.960 0.011 0.000 0.217 173 G HA3 -0.153 3.814 3.960 0.011 0.000 0.217 173 G C 1.676 176.519 174.900 -0.094 0.000 1.150 173 G CA 1.023 46.133 45.100 0.018 0.000 0.776 173 G HN 0.351 nan 8.290 nan 0.000 0.542 174 I N 1.160 121.467 120.570 -0.440 0.000 2.163 174 I HA -0.149 4.028 4.170 0.011 0.000 0.243 174 I C 2.538 178.379 176.117 -0.459 0.000 1.085 174 I CA 1.133 62.090 61.300 -0.570 0.000 1.347 174 I CB -0.249 37.254 38.000 -0.827 0.000 1.044 174 I HN 0.211 nan 8.210 nan 0.000 0.408 175 I N -0.230 120.104 120.570 -0.394 0.000 2.286 175 I HA -0.286 3.890 4.170 0.011 0.000 0.248 175 I C 2.271 178.223 176.117 -0.276 0.000 1.115 175 I CA 1.691 62.771 61.300 -0.367 0.000 1.392 175 I CB -0.763 37.105 38.000 -0.219 0.000 1.065 175 I HN 0.247 nan 8.210 nan 0.000 0.418 176 T N 0.748 115.199 114.554 -0.171 0.000 2.746 176 T HA -0.217 4.139 4.350 0.011 0.000 0.267 176 T C 1.674 176.320 174.700 -0.090 0.000 1.039 176 T CA 1.827 63.869 62.100 -0.098 0.000 1.142 176 T CB -0.347 68.497 68.868 -0.040 0.000 0.866 176 T HN 0.612 nan 8.240 nan 0.000 0.444 177 E N 0.745 120.894 120.200 -0.085 0.000 2.274 177 E HA -0.021 4.335 4.350 0.011 0.000 0.194 177 E C 2.043 178.581 176.600 -0.103 0.000 0.996 177 E CA 0.713 57.108 56.400 -0.008 0.000 0.840 177 E CB -0.429 29.348 29.700 0.128 0.000 0.772 177 E HN 0.469 nan 8.360 nan 0.000 0.491 178 I N 1.367 121.679 120.570 -0.430 0.000 2.193 178 I HA -0.174 4.003 4.170 0.011 0.000 0.240 178 I C 2.278 178.226 176.117 -0.283 0.000 1.084 178 I CA 0.909 61.783 61.300 -0.709 0.000 1.365 178 I CB -0.230 36.999 38.000 -1.286 0.000 1.064 178 I HN 0.032 nan 8.210 nan 0.000 0.410 179 E N 1.123 121.196 120.200 -0.212 0.000 2.209 179 E HA -0.225 4.131 4.350 0.011 0.000 0.196 179 E C 1.901 178.488 176.600 -0.023 0.000 0.993 179 E CA 0.997 57.349 56.400 -0.080 0.000 0.819 179 E CB -0.312 29.351 29.700 -0.062 0.000 0.745 179 E HN 0.565 nan 8.360 nan 0.000 0.477 180 E N 0.424 120.615 120.200 -0.014 0.000 2.118 180 E HA -0.169 4.187 4.350 0.011 0.000 0.195 180 E C 0.329 176.954 176.600 0.042 0.000 0.992 180 E CA 1.241 57.653 56.400 0.020 0.000 0.804 180 E CB 0.028 29.750 29.700 0.036 0.000 0.741 180 E HN 0.058 nan 8.360 nan 0.000 0.458 181 D N -0.941 119.501 120.400 0.070 0.000 2.634 181 D HA 0.047 4.693 4.640 0.011 0.000 0.236 181 D C 0.080 176.473 176.300 0.155 0.000 1.323 181 D CA -0.140 53.920 54.000 0.101 0.000 0.884 181 D CB 0.173 41.038 40.800 0.109 0.000 1.496 181 D HN -0.001 nan 8.370 nan 0.000 0.525 182 L N 2.796 124.091 121.223 0.119 0.000 2.017 182 L HA -0.011 4.335 4.340 0.011 0.000 0.208 182 L C 2.332 179.340 176.870 0.230 0.000 1.073 182 L CA 1.236 56.169 54.840 0.155 0.000 0.745 182 L CB -0.001 42.150 42.059 0.154 0.000 0.894 182 L HN 0.349 nan 8.230 nan 0.000 0.432 183 R N -0.385 120.222 120.500 0.178 0.000 2.091 183 R HA -0.153 4.194 4.340 0.011 0.000 0.238 183 R C 2.083 178.501 176.300 0.196 0.000 1.136 183 R CA 1.589 57.791 56.100 0.170 0.000 0.959 183 R CB -0.594 29.771 30.300 0.109 0.000 0.856 183 R HN 0.532 nan 8.270 nan 0.000 0.437 184 G N -0.915 108.012 108.800 0.213 0.000 2.448 184 G HA2 -0.263 3.704 3.960 0.011 0.000 0.218 184 G HA3 -0.263 3.704 3.960 0.011 0.000 0.218 184 G C 1.069 176.190 174.900 0.368 0.000 1.135 184 G CA 0.258 45.521 45.100 0.272 0.000 0.784 184 G HN 0.507 nan 8.290 nan 0.000 0.543 185 W N 0.946 122.339 121.300 0.155 0.000 2.409 185 W HA 0.117 4.784 4.660 0.012 0.000 0.299 185 W C 2.297 178.781 176.519 -0.059 0.000 1.203 185 W CA 0.793 58.215 57.345 0.130 0.000 1.298 185 W CB -0.070 29.428 29.460 0.064 0.000 1.127 185 W HN 0.064 nan 8.180 nan 0.000 0.528 186 L N -0.089 121.294 121.223 0.265 0.000 2.046 186 L HA -0.233 4.113 4.340 0.011 0.000 0.208 186 L C 2.394 179.160 176.870 -0.173 0.000 1.077 186 L CA 0.974 55.852 54.840 0.063 0.000 0.747 186 L CB -1.214 40.934 42.059 0.150 0.000 0.896 186 L HN 0.100 nan 8.230 nan 0.000 0.432 187 L N 0.259 121.453 121.223 -0.049 0.000 2.046 187 L HA -0.060 4.286 4.340 0.011 0.000 0.208 187 L C 2.358 178.991 176.870 -0.395 0.000 1.077 187 L CA 2.126 56.915 54.840 -0.085 0.000 0.747 187 L CB -1.196 40.927 42.059 0.107 0.000 0.896 187 L HN 0.125 nan 8.230 nan 0.000 0.432 188 G N -0.366 108.056 108.800 -0.631 0.000 2.480 188 G HA2 -0.319 3.648 3.960 0.011 0.000 0.216 188 G HA3 -0.319 3.648 3.960 0.011 0.000 0.216 188 G C 1.598 175.654 174.900 -1.406 0.000 1.200 188 G CA 1.009 45.330 45.100 -1.297 0.000 0.782 188 G HN 0.420 nan 8.290 nan 0.000 0.554 189 L N 0.882 121.059 121.223 -1.744 0.000 2.079 189 L HA -0.031 4.316 4.340 0.011 0.000 0.210 189 L C 2.873 179.458 176.870 -0.476 0.000 1.081 189 L CA 2.608 56.670 54.840 -1.296 0.000 0.752 189 L CB -0.797 40.637 42.059 -1.043 0.000 0.896 189 L HN 0.226 nan 8.230 nan 0.000 0.433 190 T N -1.639 112.617 114.554 -0.498 0.000 2.639 190 T HA -0.228 4.128 4.350 0.011 0.000 0.261 190 T C 1.633 176.276 174.700 -0.095 0.000 1.053 190 T CA 1.781 63.608 62.100 -0.456 0.000 1.158 190 T CB -0.646 67.575 68.868 -1.079 0.000 0.863 190 T HN 0.473 nan 8.240 nan 0.000 0.413 191 Y N 2.010 122.135 120.300 -0.291 0.000 2.165 191 Y HA -0.214 4.346 4.550 0.016 0.000 0.286 191 Y C 2.610 178.467 175.900 -0.072 0.000 1.155 191 Y CA 1.654 59.680 58.100 -0.124 0.000 1.164 191 Y CB -0.918 37.430 38.460 -0.187 0.000 0.978 191 Y HN 0.143 nan 8.280 nan 0.000 0.513 192 T N -0.123 114.316 114.554 -0.191 0.000 2.635 192 T HA -0.203 4.154 4.350 0.011 0.000 0.267 192 T C 1.650 176.242 174.700 -0.180 0.000 1.040 192 T CA 2.501 64.488 62.100 -0.189 0.000 1.156 192 T CB -0.890 67.887 68.868 -0.152 0.000 0.863 192 T HN 0.358 nan 8.240 nan 0.000 0.430 193 V N 0.907 120.766 119.914 -0.093 0.000 3.499 193 V HA 0.321 4.448 4.120 0.011 0.000 0.308 193 V C 0.885 176.930 176.094 -0.082 0.000 1.319 193 V CA -0.252 61.972 62.300 -0.126 0.000 1.194 193 V CB -1.253 30.428 31.823 -0.237 0.000 1.072 193 V HN 0.424 nan 8.190 nan 0.000 0.426 194 S N 0.468 116.169 115.700 0.001 0.000 2.652 194 S HA 0.640 5.117 4.470 0.011 0.000 0.267 194 S C 1.434 175.955 174.600 -0.132 0.000 1.201 194 S CA 0.175 58.413 58.200 0.064 0.000 0.996 194 S CB 0.929 64.303 63.200 0.290 0.000 1.054 194 S HN 0.498 nan 8.310 nan 0.000 0.561 195 G N 0.965 109.679 108.800 -0.144 0.000 2.464 195 G HA2 -0.133 3.833 3.960 0.011 0.000 0.214 195 G HA3 -0.133 3.833 3.960 0.011 0.000 0.214 195 G C 1.366 176.103 174.900 -0.272 0.000 1.218 195 G CA 0.743 45.729 45.100 -0.190 0.000 0.794 195 G HN 0.851 nan 8.290 nan 0.000 0.542 196 E N 1.124 121.233 120.200 -0.152 0.000 2.130 196 E HA -0.123 4.234 4.350 0.011 0.000 0.196 196 E C 2.553 178.982 176.600 -0.286 0.000 0.998 196 E CA 1.422 57.747 56.400 -0.126 0.000 0.806 196 E CB -1.267 28.489 29.700 0.094 0.000 0.738 196 E HN 0.369 nan 8.360 nan 0.000 0.459 197 G N 0.722 109.167 108.800 -0.591 0.000 2.422 197 G HA2 -0.168 3.799 3.960 0.011 0.000 0.218 197 G HA3 -0.168 3.799 3.960 0.011 0.000 0.218 197 G C 1.617 176.295 174.900 -0.370 0.000 1.140 197 G CA 0.919 45.528 45.100 -0.819 0.000 0.775 197 G HN 0.069 nan 8.290 nan 0.000 0.545 198 M N -0.126 119.279 119.600 -0.326 0.000 2.193 198 M HA 0.239 4.725 4.480 0.011 0.000 0.265 198 M C 2.651 178.767 176.300 -0.306 0.000 1.071 198 M CA 0.848 55.996 55.300 -0.253 0.000 1.140 198 M CB -0.870 31.607 32.600 -0.206 0.000 1.369 198 M HN 0.226 nan 8.290 nan 0.000 0.423 199 M N -0.143 119.167 119.600 -0.483 0.000 2.117 199 M HA -0.159 4.327 4.480 0.011 0.000 0.262 199 M C 2.303 178.489 176.300 -0.189 0.000 1.065 199 M CA 1.876 56.909 55.300 -0.445 0.000 1.114 199 M CB -0.566 31.756 32.600 -0.464 0.000 1.361 199 M HN 0.297 nan 8.290 nan 0.000 0.408 200 A N 0.145 122.885 122.820 -0.134 0.000 1.930 200 A HA 0.005 4.332 4.320 0.011 0.000 0.217 200 A C 2.332 179.903 177.584 -0.022 0.000 1.175 200 A CA 1.712 53.728 52.037 -0.036 0.000 0.627 200 A CB -0.869 18.155 19.000 0.041 0.000 0.815 200 A HN 0.492 nan 8.150 nan 0.000 0.443 201 A N -1.140 121.653 122.820 -0.045 0.000 2.015 201 A HA -0.036 4.291 4.320 0.011 0.000 0.219 201 A C 2.237 179.815 177.584 -0.009 0.000 1.163 201 A CA 2.184 54.211 52.037 -0.017 0.000 0.646 201 A CB -0.884 18.098 19.000 -0.030 0.000 0.806 201 A HN 0.423 nan 8.150 nan 0.000 0.448 202 T N -0.682 113.857 114.554 -0.026 0.000 2.894 202 T HA -0.042 4.315 4.350 0.011 0.000 0.258 202 T C 1.932 176.635 174.700 0.006 0.000 1.043 202 T CA 1.268 63.370 62.100 0.004 0.000 1.141 202 T CB -0.137 68.745 68.868 0.022 0.000 0.873 202 T HN 0.631 nan 8.240 nan 0.000 0.449 203 K N 1.752 122.146 120.400 -0.010 0.000 2.228 203 K HA -0.064 4.263 4.320 0.011 0.000 0.205 203 K C 1.494 178.101 176.600 0.011 0.000 1.045 203 K CA 1.282 57.569 56.287 0.001 0.000 0.931 203 K CB -0.253 32.243 32.500 -0.006 0.000 0.727 203 K HN 0.271 nan 8.250 nan 0.000 0.458 204 A N 0.415 123.243 122.820 0.012 0.000 2.426 204 A HA 0.298 4.625 4.320 0.011 0.000 0.247 204 A C 1.486 179.081 177.584 0.018 0.000 1.389 204 A CA 0.594 52.641 52.037 0.017 0.000 1.129 204 A CB -0.582 18.431 19.000 0.021 0.000 0.928 204 A HN 0.450 nan 8.150 nan 0.000 0.557 205 A N -1.065 121.766 122.820 0.018 0.000 2.125 205 A HA 0.357 4.684 4.320 0.011 0.000 0.219 205 A C 0.988 178.582 177.584 0.017 0.000 1.156 205 A CA 1.393 53.442 52.037 0.019 0.000 0.671 205 A CB -0.350 18.662 19.000 0.021 0.000 0.794 205 A HN 1.658 nan 8.150 nan 0.000 0.459 215 M N 2.017 121.629 119.600 0.019 0.000 2.812 215 M HA 0.561 5.047 4.480 0.011 0.000 0.285 215 M C -0.897 175.413 176.300 0.017 0.000 1.216 215 M CA -0.682 54.627 55.300 0.015 0.000 0.749 215 M CB 1.473 34.080 32.600 0.013 0.000 1.756 215 M HN 1.025 nan 8.290 nan 0.000 0.439 216 D N 1.837 122.244 120.400 0.012 0.000 2.487 216 D HA 0.028 4.674 4.640 0.011 0.000 0.243 216 D C -1.954 174.359 176.300 0.021 0.000 1.154 216 D CA -0.956 53.050 54.000 0.011 0.000 0.876 216 D CB 1.332 42.133 40.800 0.002 0.000 1.161 216 D HN 0.108 nan 8.370 nan 0.000 0.478 217 P HA -0.105 nan 4.420 nan 0.000 0.215 217 P C 1.571 178.901 177.300 0.051 0.000 1.153 217 P CA 0.949 64.082 63.100 0.056 0.000 0.853 217 P CB 0.139 31.875 31.700 0.061 0.000 0.788 218 I N -0.237 120.344 120.570 0.018 0.000 2.530 218 I HA -0.231 3.946 4.170 0.011 0.000 0.257 218 I C 0.933 177.023 176.117 -0.044 0.000 1.179 218 I CA 1.745 63.034 61.300 -0.018 0.000 1.440 218 I CB -0.816 37.169 38.000 -0.024 0.000 1.087 218 I HN 0.118 nan 8.210 nan 0.000 0.440 219 D N -1.218 119.171 120.400 -0.019 0.000 2.440 219 D HA 0.051 4.698 4.640 0.011 0.000 0.216 219 D C 1.323 177.626 176.300 0.006 0.000 1.150 219 D CA 0.004 53.988 54.000 -0.026 0.000 0.832 219 D CB -0.054 40.730 40.800 -0.026 0.000 0.992 219 D HN 0.036 nan 8.370 nan 0.000 0.502 220 V N 0.380 120.317 119.914 0.037 0.000 3.052 220 V HA -0.003 4.123 4.120 0.011 0.000 0.254 220 V C 2.289 178.446 176.094 0.105 0.000 1.100 220 V CA 0.619 62.961 62.300 0.070 0.000 1.112 220 V CB -0.344 31.534 31.823 0.092 0.000 0.738 220 V HN 0.285 nan 8.190 nan 0.000 0.469 221 I N -0.266 120.366 120.570 0.105 0.000 2.127 221 I HA -0.192 3.984 4.170 0.011 0.000 0.241 221 I C 1.568 177.751 176.117 0.111 0.000 1.075 221 I CA 1.244 62.631 61.300 0.145 0.000 1.334 221 I CB -0.198 37.778 38.000 -0.041 0.000 1.040 221 I HN 0.272 nan 8.210 nan 0.000 0.405 222 R N 0.609 121.131 120.500 0.035 0.000 2.827 222 R HA 0.223 4.570 4.340 0.011 0.000 0.269 222 R C 1.043 177.366 176.300 0.039 0.000 1.048 222 R CA 0.546 56.662 56.100 0.026 0.000 1.173 222 R CB -0.002 30.290 30.300 -0.015 0.000 1.070 222 R HN 0.371 nan 8.270 nan 0.000 0.498 223 A N -0.294 122.544 122.820 0.029 0.000 2.861 223 A HA -0.175 4.152 4.320 0.011 0.000 0.261 223 A C 0.563 178.171 177.584 0.041 0.000 1.351 223 A CA 1.249 53.302 52.037 0.026 0.000 0.904 223 A CB -2.132 16.881 19.000 0.021 0.000 1.076 223 A HN 0.919 nan 8.150 nan 0.000 0.729 224 G N -2.365 106.472 108.800 0.062 0.000 2.537 224 G HA2 0.599 4.566 3.960 0.011 0.000 0.323 224 G HA3 0.599 4.566 3.960 0.011 0.000 0.323 224 G C -1.245 173.687 174.900 0.054 0.000 1.207 224 G CA -0.849 44.297 45.100 0.078 0.000 0.976 224 G HN 0.051 nan 8.290 nan 0.000 0.487 225 P HA -0.051 nan 4.420 nan 0.000 0.215 225 P C 1.803 179.080 177.300 -0.039 0.000 1.157 225 P CA 0.526 63.629 63.100 0.006 0.000 0.868 225 P CB 0.227 31.935 31.700 0.014 0.000 0.788 226 L N -1.728 119.458 121.223 -0.063 0.000 2.622 226 L HA -0.024 4.323 4.340 0.011 0.000 0.233 226 L C 0.574 177.412 176.870 -0.053 0.000 1.156 226 L CA 0.740 55.430 54.840 -0.249 0.000 0.866 226 L CB -1.511 40.278 42.059 -0.451 0.000 0.980 226 L HN 0.095 nan 8.230 nan 0.000 0.448 227 C N 1.958 121.287 119.300 0.049 0.000 2.316 227 C HA 0.565 5.031 4.460 0.011 0.000 0.324 227 C C 0.433 175.429 174.990 0.010 0.000 1.226 227 C CA -0.853 58.224 59.018 0.099 0.000 1.450 227 C CB 0.124 27.949 27.740 0.142 0.000 2.123 227 C HN 0.393 nan 8.230 nan 0.000 0.454 228 M N 4.710 124.292 119.600 -0.030 0.000 2.664 228 M HA 0.826 5.313 4.480 0.011 0.000 0.314 228 M C -0.204 176.049 176.300 -0.078 0.000 1.200 228 M CA -0.424 54.825 55.300 -0.085 0.000 0.916 228 M CB 1.690 34.186 32.600 -0.174 0.000 1.717 228 M HN 0.521 nan 8.290 nan 0.000 0.470 229 A N 1.253 124.025 122.820 -0.080 0.000 2.362 229 A HA 0.321 4.647 4.320 0.011 0.000 0.276 229 A C -0.066 177.468 177.584 -0.084 0.000 1.153 229 A CA -0.525 51.474 52.037 -0.064 0.000 0.813 229 A CB -0.048 18.923 19.000 -0.049 0.000 1.081 229 A HN 0.894 nan 8.150 nan 0.000 0.507 230 E N 0.984 121.144 120.200 -0.065 0.000 2.829 230 E HA 0.134 4.490 4.350 0.011 0.000 0.264 230 E C 1.243 177.806 176.600 -0.062 0.000 0.922 230 E CA 1.400 57.762 56.400 -0.063 0.000 0.960 230 E CB 0.123 29.803 29.700 -0.032 0.000 0.918 230 E HN 1.361 nan 8.360 nan 0.000 0.497 231 G N 1.627 110.385 108.800 -0.070 0.000 2.217 231 G HA2 -0.317 3.650 3.960 0.011 0.000 0.246 231 G HA3 -0.317 3.650 3.960 0.011 0.000 0.246 231 G C 0.449 175.308 174.900 -0.067 0.000 0.990 231 G CA 0.162 45.233 45.100 -0.048 0.000 0.627 231 G HN 0.831 nan 8.290 nan 0.000 0.522 232 A N -0.208 122.544 122.820 -0.113 0.000 2.388 232 A HA 0.887 5.214 4.320 0.011 0.000 0.280 232 A C 0.644 178.127 177.584 -0.169 0.000 1.377 232 A CA 0.070 52.036 52.037 -0.117 0.000 0.863 232 A CB 0.534 19.462 19.000 -0.120 0.000 1.416 232 A HN 0.553 nan 8.150 nan 0.000 0.517 233 R N -1.063 119.355 120.500 -0.138 0.000 2.575 233 R HA 0.354 4.701 4.340 0.011 0.000 0.293 233 R C 0.224 176.439 176.300 -0.143 0.000 0.983 233 R CA -0.832 55.210 56.100 -0.096 0.000 0.887 233 R CB 1.439 31.756 30.300 0.028 0.000 1.184 233 R HN 0.555 nan 8.270 nan 0.000 0.445 234 L N 3.408 124.581 121.223 -0.085 0.000 2.129 234 L HA -0.180 4.167 4.340 0.011 0.000 0.212 234 L C 2.074 178.558 176.870 -0.644 0.000 1.087 234 L CA 1.937 56.682 54.840 -0.158 0.000 0.757 234 L CB -0.302 41.905 42.059 0.246 0.000 0.896 234 L HN 0.619 nan 8.230 nan 0.000 0.434 235 K N -0.943 119.161 120.400 -0.493 0.000 2.283 235 K HA -0.186 4.141 4.320 0.011 0.000 0.202 235 K C 1.410 177.724 176.600 -0.476 0.000 1.048 235 K CA 1.359 57.176 56.287 -0.784 0.000 0.948 235 K CB -0.118 32.413 32.500 0.051 0.000 0.742 235 K HN 0.352 nan 8.250 nan 0.000 0.458 236 D N 0.446 120.681 120.400 -0.275 0.000 2.218 236 D HA -0.116 4.531 4.640 0.011 0.000 0.204 236 D C 1.229 177.459 176.300 -0.117 0.000 0.976 236 D CA 1.184 55.105 54.000 -0.131 0.000 0.853 236 D CB 0.131 40.872 40.800 -0.098 0.000 0.939 236 D HN 0.371 nan 8.370 nan 0.000 0.481 237 A N -0.474 122.214 122.820 -0.220 0.000 2.348 237 A HA 0.155 4.482 4.320 0.011 0.000 0.224 237 A C 0.278 177.880 177.584 0.030 0.000 1.227 237 A CA -0.390 51.592 52.037 -0.092 0.000 0.885 237 A CB -0.127 18.818 19.000 -0.092 0.000 0.933 237 A HN -0.091 nan 8.150 nan 0.000 0.506 238 F N -0.552 119.379 119.950 -0.031 0.000 2.485 238 F HA 0.415 4.948 4.527 0.010 0.000 0.327 238 F C 0.485 176.254 175.800 -0.052 0.000 1.203 238 F CA -0.882 57.039 58.000 -0.131 0.000 1.295 238 F CB 0.624 39.448 39.000 -0.294 0.000 1.191 238 F HN -0.156 nan 8.300 nan 0.000 0.588 239 V N 2.055 122.003 119.914 0.057 0.000 2.638 239 V HA 0.359 4.485 4.120 0.011 0.000 0.306 239 V C -1.156 174.894 176.094 -0.074 0.000 1.052 239 V CA -0.958 61.421 62.300 0.132 0.000 0.885 239 V CB 1.710 33.670 31.823 0.229 0.000 0.999 239 V HN 0.461 nan 8.190 nan 0.000 0.424 240 Y N 5.134 125.429 120.300 -0.008 0.000 2.420 240 Y HA 0.635 5.193 4.550 0.013 0.000 0.334 240 Y C -1.860 173.736 175.900 -0.506 0.000 1.094 240 Y CA -2.707 55.273 58.100 -0.199 0.000 1.126 240 Y CB 1.296 39.691 38.460 -0.109 0.000 1.217 240 Y HN 0.430 nan 8.280 nan 0.000 0.462 241 P HA 0.181 nan 4.420 nan 0.000 0.277 241 P C -0.383 176.747 177.300 -0.283 0.000 1.240 241 P CA -0.302 62.331 63.100 -0.778 0.000 0.798 241 P CB 1.524 32.722 31.700 -0.837 0.000 0.979 242 E N 0.019 120.104 120.200 -0.191 0.000 2.150 242 E HA -0.036 4.321 4.350 0.011 0.000 0.193 242 E C 0.568 177.120 176.600 -0.081 0.000 0.985 242 E CA 1.112 57.456 56.400 -0.094 0.000 0.814 242 E CB -0.013 29.654 29.700 -0.056 0.000 0.752 242 E HN 0.655 nan 8.360 nan 0.000 0.466 243 T N -2.156 112.344 114.554 -0.091 0.000 2.916 243 T HA 0.368 4.725 4.350 0.011 0.000 0.305 243 T C -0.172 174.484 174.700 -0.073 0.000 1.119 243 T CA -1.049 61.012 62.100 -0.065 0.000 1.008 243 T CB 1.525 70.370 68.868 -0.037 0.000 1.129 243 T HN -0.228 nan 8.240 nan 0.000 0.480 244 M N 3.896 123.454 119.600 -0.069 0.000 2.390 244 M HA 0.194 4.681 4.480 0.011 0.000 0.353 244 M C -1.856 174.398 176.300 -0.077 0.000 1.623 244 M CA -1.842 53.410 55.300 -0.079 0.000 1.065 244 M CB -0.612 31.925 32.600 -0.104 0.000 2.025 244 M HN 0.572 nan 8.290 nan 0.000 0.461 245 P HA 0.010 nan 4.420 nan 0.000 0.267 245 P C 0.259 177.482 177.300 -0.129 0.000 1.201 245 P CA 0.068 63.125 63.100 -0.071 0.000 0.775 245 P CB 0.320 31.942 31.700 -0.130 0.000 0.854 246 A N 3.045 125.878 122.820 0.022 0.000 2.070 246 A HA -0.130 4.196 4.320 0.011 0.000 0.220 246 A C 1.838 179.480 177.584 0.097 0.000 1.159 246 A CA 1.086 53.155 52.037 0.054 0.000 0.656 246 A CB -1.240 17.823 19.000 0.104 0.000 0.800 246 A HN 0.846 nan 8.150 nan 0.000 0.453 247 W N -3.559 117.803 121.300 0.103 0.000 2.942 247 W HA 0.336 5.009 4.660 0.021 0.000 0.263 247 W C -0.004 176.647 176.519 0.220 0.000 1.296 247 W CA -0.260 57.160 57.345 0.125 0.000 1.504 247 W CB -0.458 29.065 29.460 0.105 0.000 1.096 247 W HN 0.243 nan 8.180 nan 0.000 0.639 248 F N 4.256 123.700 119.950 -0.843 0.000 2.676 248 F HA 0.326 4.861 4.527 0.013 0.000 0.371 248 F C 0.606 176.146 175.800 -0.433 0.000 1.141 248 F CA -0.655 56.875 58.000 -0.782 0.000 1.133 248 F CB 0.478 38.533 39.000 -1.574 0.000 1.376 248 F HN -0.192 nan 8.300 nan 0.000 0.491 249 T N 0.025 114.312 114.554 -0.445 0.000 2.771 249 T HA 0.216 4.573 4.350 0.011 0.000 0.290 249 T C 1.135 175.574 174.700 -0.435 0.000 1.005 249 T CA -0.483 61.415 62.100 -0.336 0.000 0.944 249 T CB 0.962 69.721 68.868 -0.182 0.000 1.147 249 T HN 0.444 nan 8.240 nan 0.000 0.534 250 E N 0.182 120.228 120.200 -0.257 0.000 2.150 250 E HA -0.030 4.327 4.350 0.011 0.000 0.193 250 E C 2.394 178.873 176.600 -0.201 0.000 0.985 250 E CA 1.284 57.556 56.400 -0.213 0.000 0.814 250 E CB -0.776 28.850 29.700 -0.124 0.000 0.752 250 E HN 0.777 nan 8.360 nan 0.000 0.466 251 A N 1.523 124.243 122.820 -0.168 0.000 1.969 251 A HA -0.164 4.162 4.320 0.011 0.000 0.218 251 A C 1.747 179.238 177.584 -0.155 0.000 1.169 251 A CA 1.452 53.415 52.037 -0.122 0.000 0.635 251 A CB -0.160 18.797 19.000 -0.071 0.000 0.810 251 A HN 0.067 nan 8.150 nan 0.000 0.445 252 D N -0.356 119.902 120.400 -0.237 0.000 2.103 252 D HA -0.100 4.546 4.640 0.011 0.000 0.199 252 D C 1.860 178.019 176.300 -0.236 0.000 0.978 252 D CA 1.170 55.044 54.000 -0.211 0.000 0.829 252 D CB -0.411 40.199 40.800 -0.316 0.000 0.981 252 D HN 0.365 nan 8.370 nan 0.000 0.464 253 L N 1.419 122.345 121.223 -0.496 0.000 2.131 253 L HA -0.141 4.206 4.340 0.011 0.000 0.210 253 L C 1.262 178.124 176.870 -0.012 0.000 1.092 253 L CA 1.799 56.522 54.840 -0.194 0.000 0.759 253 L CB -0.420 41.488 42.059 -0.251 0.000 0.903 253 L HN -0.204 nan 8.230 nan 0.000 0.435 254 D N -1.213 119.132 120.400 -0.091 0.000 2.178 254 D HA -0.189 4.458 4.640 0.011 0.000 0.202 254 D C 1.900 178.128 176.300 -0.119 0.000 0.974 254 D CA 1.166 55.120 54.000 -0.076 0.000 0.841 254 D CB -0.185 40.564 40.800 -0.086 0.000 0.953 254 D HN 0.410 nan 8.370 nan 0.000 0.478 255 F N 0.277 120.024 119.950 -0.340 0.000 2.060 255 F HA -0.222 4.312 4.527 0.011 0.000 0.295 255 F C 1.980 177.545 175.800 -0.391 0.000 1.120 255 F CA 1.321 58.995 58.000 -0.543 0.000 1.205 255 F CB -0.450 37.843 39.000 -1.179 0.000 0.986 255 F HN -0.101 nan 8.300 nan 0.000 0.470 256 Y N 0.692 120.987 120.300 -0.009 0.000 2.165 256 Y HA -0.242 4.315 4.550 0.012 0.000 0.286 256 Y C 2.740 178.695 175.900 0.092 0.000 1.155 256 Y CA 1.977 60.137 58.100 0.100 0.000 1.164 256 Y CB -1.523 37.097 38.460 0.267 0.000 0.978 256 Y HN 0.039 nan 8.280 nan 0.000 0.513 257 T N -0.710 113.967 114.554 0.204 0.000 2.720 257 T HA -0.192 4.164 4.350 0.011 0.000 0.268 257 T C 2.253 176.965 174.700 0.021 0.000 1.037 257 T CA 1.536 63.724 62.100 0.147 0.000 1.144 257 T CB -0.962 67.958 68.868 0.087 0.000 0.864 257 T HN 0.595 nan 8.240 nan 0.000 0.444 258 G N 1.338 110.054 108.800 -0.140 0.000 2.422 258 G HA2 -0.178 3.789 3.960 0.011 0.000 0.218 258 G HA3 -0.178 3.789 3.960 0.011 0.000 0.218 258 G C 1.581 176.302 174.900 -0.299 0.000 1.146 258 G CA 0.487 45.447 45.100 -0.232 0.000 0.769 258 G HN 0.376 nan 8.290 nan 0.000 0.547 259 E N 0.456 120.403 120.200 -0.422 0.000 2.047 259 E HA -0.042 4.314 4.350 0.011 0.000 0.191 259 E C 2.171 178.471 176.600 -0.500 0.000 0.987 259 E CA 0.658 56.751 56.400 -0.512 0.000 0.799 259 E CB -0.401 28.911 29.700 -0.647 0.000 0.752 259 E HN 0.511 nan 8.360 nan 0.000 0.449 260 F N 1.675 121.508 119.950 -0.195 0.000 2.367 260 F HA -0.039 4.494 4.527 0.011 0.000 0.298 260 F C 2.314 178.023 175.800 -0.152 0.000 1.094 260 F CA 1.025 58.861 58.000 -0.273 0.000 1.409 260 F CB -0.242 38.518 39.000 -0.399 0.000 1.064 260 F HN 0.114 nan 8.300 nan 0.000 0.528 261 E N 0.125 120.355 120.200 0.051 0.000 2.418 261 E HA -0.122 4.235 4.350 0.011 0.000 0.197 261 E C 1.896 178.480 176.600 -0.027 0.000 1.026 261 E CA 0.726 57.149 56.400 0.038 0.000 0.862 261 E CB -0.252 29.463 29.700 0.026 0.000 0.799 261 E HN 0.407 nan 8.360 nan 0.000 0.518 262 R N 0.629 121.075 120.500 -0.090 0.000 2.146 262 R HA 0.054 4.400 4.340 0.011 0.000 0.206 262 R C 2.482 178.714 176.300 -0.113 0.000 1.049 262 R CA 1.183 57.219 56.100 -0.106 0.000 1.029 262 R CB 0.181 30.396 30.300 -0.142 0.000 0.949 262 R HN 0.258 nan 8.270 nan 0.000 0.471 263 S N -0.508 115.091 115.700 -0.169 0.000 2.456 263 S HA 0.211 4.688 4.470 0.011 0.000 0.224 263 S C 1.069 175.597 174.600 -0.120 0.000 1.035 263 S CA 0.347 58.444 58.200 -0.171 0.000 0.940 263 S CB 0.368 63.393 63.200 -0.292 0.000 0.799 263 S HN 0.469 nan 8.310 nan 0.000 0.508 264 G N 0.747 109.495 108.800 -0.086 0.000 2.760 264 G HA2 -0.154 3.813 3.960 0.011 0.000 0.246 264 G HA3 -0.154 3.813 3.960 0.011 0.000 0.246 264 G C -0.200 174.633 174.900 -0.112 0.000 1.359 264 G CA -0.148 44.958 45.100 0.009 0.000 0.861 264 G HN 0.427 nan 8.290 nan 0.000 0.541 265 F N 1.526 121.432 119.950 -0.074 0.000 2.682 265 F HA 0.339 4.872 4.527 0.010 0.000 0.308 265 F C 2.485 178.195 175.800 -0.150 0.000 1.093 265 F CA 0.718 58.643 58.000 -0.126 0.000 1.244 265 F CB 0.598 39.453 39.000 -0.241 0.000 1.052 265 F HN 0.741 nan 8.300 nan 0.000 0.573 266 G N 0.884 109.687 108.800 0.005 0.000 2.545 266 G HA2 -0.275 3.692 3.960 0.011 0.000 0.217 266 G HA3 -0.275 3.692 3.960 0.011 0.000 0.217 266 G C 2.015 176.819 174.900 -0.161 0.000 1.218 266 G CA 1.151 46.218 45.100 -0.056 0.000 0.787 266 G HN 0.446 nan 8.290 nan 0.000 0.571 267 G N 1.590 110.262 108.800 -0.213 0.000 2.459 267 G HA2 -0.098 3.868 3.960 0.011 0.000 0.217 267 G HA3 -0.098 3.868 3.960 0.011 0.000 0.217 267 G C 0.127 174.726 174.900 -0.502 0.000 1.183 267 G CA 1.369 46.150 45.100 -0.533 0.000 0.776 267 G HN 0.431 nan 8.290 nan 0.000 0.552 268 P HA -0.081 nan 4.420 nan 0.000 0.215 268 P C 2.026 179.355 177.300 0.049 0.000 1.157 268 P CA 0.841 63.767 63.100 -0.289 0.000 0.874 268 P CB -0.161 31.335 31.700 -0.340 0.000 0.790 269 L N -1.361 119.907 121.223 0.074 0.000 2.275 269 L HA -0.115 4.232 4.340 0.011 0.000 0.215 269 L C 2.231 179.209 176.870 0.181 0.000 1.119 269 L CA 1.137 56.041 54.840 0.107 0.000 0.790 269 L CB -0.851 41.170 42.059 -0.063 0.000 0.919 269 L HN -0.020 nan 8.230 nan 0.000 0.443 270 S N -0.584 115.126 115.700 0.017 0.000 2.442 270 S HA -0.105 4.371 4.470 0.011 0.000 0.236 270 S C 1.694 176.411 174.600 0.196 0.000 1.007 270 S CA 0.918 59.137 58.200 0.032 0.000 0.965 270 S CB -0.234 62.818 63.200 -0.245 0.000 0.773 270 S HN 0.246 nan 8.310 nan 0.000 0.504 271 F N 0.824 120.670 119.950 -0.172 0.000 2.051 271 F HA -0.089 4.444 4.527 0.010 0.000 0.296 271 F C 1.993 177.656 175.800 -0.228 0.000 1.122 271 F CA 0.967 58.671 58.000 -0.494 0.000 1.201 271 F CB -1.180 37.032 39.000 -1.314 0.000 0.978 271 F HN 0.235 nan 8.300 nan 0.000 0.472 272 Y N -1.328 119.133 120.300 0.267 0.000 2.207 272 Y HA -0.272 4.283 4.550 0.010 0.000 0.287 272 Y C 2.781 178.885 175.900 0.339 0.000 1.156 272 Y CA 1.898 60.262 58.100 0.439 0.000 1.182 272 Y CB -0.955 37.708 38.460 0.339 0.000 0.979 272 Y HN 0.177 nan 8.280 nan 0.000 0.521 273 H N 0.389 119.663 119.070 0.339 0.000 2.456 273 H HA -0.106 4.456 4.556 0.011 0.000 0.296 273 H C 0.927 176.392 175.328 0.227 0.000 1.079 273 H CA 1.326 57.517 56.048 0.238 0.000 1.322 273 H CB 0.031 29.896 29.762 0.172 0.000 1.388 273 H HN 0.350 nan 8.280 nan 0.000 0.538 274 N N 0.464 119.380 118.700 0.361 0.000 2.336 274 N HA 0.019 4.766 4.740 0.011 0.000 0.189 274 N C 1.932 177.625 175.510 0.305 0.000 1.113 274 N CA -0.039 53.189 53.050 0.297 0.000 0.858 274 N CB 0.505 39.146 38.487 0.255 0.000 0.970 274 N HN 0.418 nan 8.380 nan 0.000 0.471 275 I N 1.186 121.975 120.570 0.365 0.000 2.068 275 I HA -0.328 3.849 4.170 0.011 0.000 0.238 275 I C 1.883 178.209 176.117 0.348 0.000 1.046 275 I CA 1.509 63.054 61.300 0.408 0.000 1.306 275 I CB -0.210 38.047 38.000 0.428 0.000 1.023 275 I HN -0.016 nan 8.210 nan 0.000 0.399 276 D N 0.858 121.422 120.400 0.272 0.000 2.149 276 D HA -0.203 4.444 4.640 0.011 0.000 0.194 276 D C 1.892 178.409 176.300 0.361 0.000 1.001 276 D CA 1.451 55.614 54.000 0.272 0.000 0.849 276 D CB -0.311 40.583 40.800 0.156 0.000 0.939 276 D HN 0.408 nan 8.370 nan 0.000 0.449 277 N N -0.083 118.781 118.700 0.273 0.000 2.244 277 N HA -0.117 4.630 4.740 0.011 0.000 0.183 277 N C 0.935 176.629 175.510 0.307 0.000 1.016 277 N CA 0.790 53.991 53.050 0.252 0.000 0.866 277 N CB 0.054 38.656 38.487 0.192 0.000 0.980 277 N HN 0.250 nan 8.380 nan 0.000 0.430 278 D N 0.641 121.239 120.400 0.329 0.000 2.103 278 D HA -0.144 4.503 4.640 0.011 0.000 0.199 278 D C 1.533 178.034 176.300 0.334 0.000 0.978 278 D CA 0.566 54.760 54.000 0.323 0.000 0.829 278 D CB -0.598 40.426 40.800 0.374 0.000 0.981 278 D HN 0.349 nan 8.370 nan 0.000 0.464 279 W N 1.584 123.001 121.300 0.194 0.000 2.325 279 W HA -0.257 4.409 4.660 0.010 0.000 0.299 279 W C 2.372 178.977 176.519 0.143 0.000 1.215 279 W CA 1.987 59.423 57.345 0.152 0.000 1.244 279 W CB -0.572 28.957 29.460 0.115 0.000 1.140 279 W HN 0.153 nan 8.180 nan 0.000 0.523 280 H N 0.109 119.210 119.070 0.051 0.000 2.276 280 H HA -0.132 4.430 4.556 0.011 0.000 0.301 280 H C 1.831 177.069 175.328 -0.148 0.000 1.073 280 H CA 2.560 58.513 56.048 -0.157 0.000 1.311 280 H CB -0.552 29.235 29.762 0.042 0.000 1.379 280 H HN -0.045 nan 8.280 nan 0.000 0.494 281 D N 0.118 120.540 120.400 0.036 0.000 2.265 281 D HA -0.113 4.533 4.640 0.011 0.000 0.208 281 D C 1.375 177.617 176.300 -0.096 0.000 0.977 281 D CA 0.895 54.883 54.000 -0.020 0.000 0.871 281 D CB -0.044 40.816 40.800 0.100 0.000 0.925 281 D HN 0.444 nan 8.370 nan 0.000 0.485 282 L N -0.126 121.043 121.223 -0.091 0.000 2.700 282 L HA 0.322 4.669 4.340 0.011 0.000 0.234 282 L C 1.977 178.725 176.870 -0.204 0.000 1.156 282 L CA -0.228 54.556 54.840 -0.092 0.000 0.946 282 L CB 0.156 42.299 42.059 0.140 0.000 1.216 282 L HN -0.084 nan 8.230 nan 0.000 0.493 283 A N 1.011 123.633 122.820 -0.330 0.000 1.877 283 A HA -0.212 4.115 4.320 0.011 0.000 0.216 283 A C 1.637 179.064 177.584 -0.261 0.000 1.186 283 A CA 1.746 53.573 52.037 -0.350 0.000 0.620 283 A CB -0.438 18.288 19.000 -0.457 0.000 0.822 283 A HN 0.570 nan 8.150 nan 0.000 0.443 284 D N -1.017 119.221 120.400 -0.270 0.000 2.387 284 D HA -0.055 4.591 4.640 0.011 0.000 0.257 284 D C 1.090 177.211 176.300 -0.299 0.000 1.198 284 D CA 0.513 54.368 54.000 -0.242 0.000 0.945 284 D CB -0.040 40.629 40.800 -0.218 0.000 0.907 284 D HN 0.419 nan 8.370 nan 0.000 0.518 285 Q N -0.650 118.931 119.800 -0.366 0.000 2.215 285 Q HA 0.090 4.437 4.340 0.011 0.000 0.257 285 Q C 0.371 176.198 176.000 -0.289 0.000 0.792 285 Q CA -0.070 55.362 55.803 -0.618 0.000 0.958 285 Q CB 0.568 28.501 28.738 -1.342 0.000 1.158 285 Q HN 0.451 nan 8.270 nan 0.000 0.490 286 Q N 0.074 119.843 119.800 -0.051 0.000 2.310 286 Q HA 0.130 4.477 4.340 0.011 0.000 0.315 286 Q C 0.795 176.850 176.000 0.092 0.000 1.081 286 Q CA 1.488 57.379 55.803 0.146 0.000 0.981 286 Q CB 0.345 29.112 28.738 0.049 0.000 1.184 286 Q HN 0.520 nan 8.270 nan 0.000 0.389 287 G N 2.848 111.732 108.800 0.140 0.000 3.079 287 G HA2 -0.288 3.678 3.960 0.011 0.000 0.214 287 G HA3 -0.288 3.678 3.960 0.011 0.000 0.214 287 G C -0.214 174.764 174.900 0.129 0.000 1.335 287 G CA -0.056 45.087 45.100 0.072 0.000 0.822 287 G HN 0.532 nan 8.290 nan 0.000 0.545 288 K N 3.136 123.622 120.400 0.144 0.000 2.511 288 K HA 0.267 4.594 4.320 0.011 0.000 0.280 288 K C -1.918 174.917 176.600 0.392 0.000 1.008 288 K CA -0.093 56.297 56.287 0.172 0.000 1.050 288 K CB 0.759 33.278 32.500 0.031 0.000 0.889 288 K HN 0.361 nan 8.250 nan 0.000 0.484 289 P HA 0.103 nan 4.420 nan 0.000 0.278 289 P C -0.871 176.599 177.300 0.282 0.000 1.258 289 P CA -0.507 62.730 63.100 0.229 0.000 0.811 289 P CB 0.785 32.552 31.700 0.112 0.000 1.063 290 L N 2.067 123.341 121.223 0.084 0.000 2.257 290 L HA 0.247 4.594 4.340 0.011 0.000 0.290 290 L C 1.357 178.244 176.870 0.028 0.000 1.044 290 L CA -0.033 54.795 54.840 -0.020 0.000 0.810 290 L CB 0.879 42.604 42.059 -0.556 0.000 1.193 290 L HN 0.489 nan 8.230 nan 0.000 0.425 291 T N 1.021 115.625 114.554 0.082 0.000 3.051 291 T HA 0.309 4.665 4.350 0.011 0.000 0.255 291 T C -1.801 172.951 174.700 0.087 0.000 1.085 291 T CA -0.459 61.687 62.100 0.077 0.000 1.109 291 T CB -0.589 68.321 68.868 0.070 0.000 0.921 291 T HN 0.348 nan 8.240 nan 0.000 0.488 292 P HA 0.289 nan 4.420 nan 0.000 0.272 292 P C -2.662 174.743 177.300 0.176 0.000 1.240 292 P CA -1.396 61.780 63.100 0.126 0.000 0.791 292 P CB -0.253 31.531 31.700 0.141 0.000 0.978 293 P HA 0.165 nan 4.420 nan 0.000 0.267 293 P C -0.906 176.649 177.300 0.425 0.000 1.205 293 P CA 0.700 63.967 63.100 0.277 0.000 0.765 293 P CB 0.265 32.099 31.700 0.224 0.000 0.828 294 A N 3.608 126.624 122.820 0.328 0.000 2.384 294 A HA 0.872 5.198 4.320 0.011 0.000 0.312 294 A C -1.379 176.176 177.584 -0.048 0.000 1.113 294 A CA -0.624 51.576 52.037 0.272 0.000 0.779 294 A CB 0.949 20.197 19.000 0.413 0.000 1.307 294 A HN 0.532 nan 8.150 nan 0.000 0.436 295 L N 0.263 121.392 121.223 -0.156 0.000 2.505 295 L HA 0.753 5.100 4.340 0.011 0.000 0.259 295 L C -1.920 175.003 176.870 0.089 0.000 0.952 295 L CA -0.259 54.369 54.840 -0.353 0.000 0.840 295 L CB 2.025 43.537 42.059 -0.911 0.000 1.358 295 L HN 0.743 nan 8.230 nan 0.000 0.409 296 F N 5.247 125.226 119.950 0.048 0.000 2.529 296 F HA 0.735 5.246 4.527 -0.026 0.000 0.320 296 F C -1.221 174.662 175.800 0.137 0.000 1.118 296 F CA -0.796 57.347 58.000 0.239 0.000 0.915 296 F CB 1.367 40.635 39.000 0.446 0.000 1.161 296 F HN 0.254 nan 8.300 nan 0.000 0.445 297 I N 5.822 125.899 120.570 -0.820 0.000 2.382 297 I HA 0.524 4.701 4.170 0.011 0.000 0.286 297 I C 0.338 175.808 176.117 -1.078 0.000 1.002 297 I CA -0.621 60.290 61.300 -0.649 0.000 1.135 297 I CB 1.325 39.127 38.000 -0.329 0.000 1.288 297 I HN 0.758 nan 8.210 nan 0.000 0.448 298 G N 3.578 111.929 108.800 -0.748 0.000 2.667 298 G HA2 0.757 4.724 3.960 0.011 0.000 0.310 298 G HA3 0.757 4.724 3.960 0.011 0.000 0.310 298 G C -0.730 174.059 174.900 -0.185 0.000 1.259 298 G CA -0.842 44.007 45.100 -0.417 0.000 1.019 298 G HN 0.687 nan 8.290 nan 0.000 0.496 299 G N -1.388 107.350 108.800 -0.104 0.000 2.590 299 G HA2 0.419 4.386 3.960 0.011 0.000 0.310 299 G HA3 0.419 4.386 3.960 0.011 0.000 0.310 299 G C 0.403 175.233 174.900 -0.116 0.000 1.347 299 G CA -0.207 44.826 45.100 -0.112 0.000 0.963 299 G HN 0.634 nan 8.290 nan 0.000 0.494 300 Q N 1.216 120.921 119.800 -0.158 0.000 2.062 300 Q HA -0.207 4.140 4.340 0.011 0.000 0.209 300 Q C 0.676 176.424 176.000 -0.420 0.000 0.996 300 Q CA 1.865 57.480 55.803 -0.313 0.000 0.859 300 Q CB -0.067 28.409 28.738 -0.436 0.000 0.920 300 Q HN 0.720 nan 8.270 nan 0.000 0.415 301 Y N 0.114 120.351 120.300 -0.105 0.000 2.524 301 Y HA 0.173 4.751 4.550 0.047 0.000 0.266 301 Y C -0.387 175.408 175.900 -0.175 0.000 1.180 301 Y CA -0.403 57.621 58.100 -0.126 0.000 1.244 301 Y CB 0.282 38.669 38.460 -0.122 0.000 1.125 301 Y HN 0.146 nan 8.280 nan 0.000 0.524 302 D N 0.198 120.550 120.400 -0.080 0.000 2.351 302 D HA 0.076 4.723 4.640 0.011 0.000 0.251 302 D C 1.355 177.498 176.300 -0.263 0.000 1.137 302 D CA -0.040 53.872 54.000 -0.147 0.000 0.879 302 D CB 1.604 42.341 40.800 -0.105 0.000 1.181 302 D HN 0.073 nan 8.370 nan 0.000 0.448 303 V N 2.518 122.153 119.914 -0.463 0.000 2.515 303 V HA 0.035 4.162 4.120 0.011 0.000 0.250 303 V C 2.054 177.555 176.094 -0.989 0.000 1.058 303 V CA 1.632 63.370 62.300 -0.936 0.000 1.064 303 V CB -1.262 29.761 31.823 -1.334 0.000 0.675 303 V HN 0.601 nan 8.190 nan 0.000 0.461 304 G N 0.518 109.033 108.800 -0.476 0.000 2.421 304 G HA2 -0.205 3.761 3.960 0.011 0.000 0.216 304 G HA3 -0.205 3.761 3.960 0.011 0.000 0.216 304 G C 1.580 176.479 174.900 -0.002 0.000 1.171 304 G CA 1.550 46.569 45.100 -0.134 0.000 0.775 304 G HN 0.485 nan 8.290 nan 0.000 0.543 305 T N 1.359 115.934 114.554 0.035 0.000 2.746 305 T HA -0.042 4.315 4.350 0.011 0.000 0.267 305 T C 2.387 177.108 174.700 0.035 0.000 1.039 305 T CA 1.004 63.195 62.100 0.151 0.000 1.142 305 T CB -0.138 68.811 68.868 0.134 0.000 0.866 305 T HN 0.251 nan 8.240 nan 0.000 0.444 306 I N -0.478 120.043 120.570 -0.082 0.000 2.202 306 I HA -0.136 4.041 4.170 0.011 0.000 0.242 306 I C 2.322 178.494 176.117 0.092 0.000 1.091 306 I CA 1.116 62.384 61.300 -0.053 0.000 1.368 306 I CB -0.310 37.606 38.000 -0.140 0.000 1.058 306 I HN 0.322 nan 8.210 nan 0.000 0.410 307 W N 0.846 122.154 121.300 0.013 0.000 2.425 307 W HA 0.037 4.705 4.660 0.014 0.000 0.277 307 W C 2.227 178.708 176.519 -0.063 0.000 1.231 307 W CA 0.945 58.289 57.345 -0.001 0.000 1.248 307 W CB -1.384 28.108 29.460 0.053 0.000 1.117 307 W HN 0.122 nan 8.180 nan 0.000 0.568 308 G N -0.487 108.383 108.800 0.117 0.000 3.371 308 G HA2 0.278 4.244 3.960 0.011 0.000 0.248 308 G HA3 0.278 4.244 3.960 0.011 0.000 0.248 308 G C 1.591 176.411 174.900 -0.133 0.000 1.161 308 G CA 0.407 45.457 45.100 -0.083 0.000 0.796 308 G HN 0.115 nan 8.290 nan 0.000 0.539 309 A N 0.785 123.583 122.820 -0.038 0.000 1.948 309 A HA -0.180 4.147 4.320 0.011 0.000 0.220 309 A C 2.234 179.778 177.584 -0.067 0.000 1.177 309 A CA 1.788 53.803 52.037 -0.036 0.000 0.636 309 A CB -0.239 18.765 19.000 0.006 0.000 0.815 309 A HN 0.464 nan 8.150 nan 0.000 0.449 310 Q N -1.034 118.719 119.800 -0.078 0.000 2.172 310 Q HA 0.061 4.407 4.340 0.011 0.000 0.200 310 Q C 2.312 178.254 176.000 -0.098 0.000 0.964 310 Q CA 1.024 56.785 55.803 -0.070 0.000 0.855 310 Q CB -0.288 28.415 28.738 -0.058 0.000 0.918 310 Q HN 0.687 nan 8.270 nan 0.000 0.444 311 A N 1.345 124.007 122.820 -0.264 0.000 2.014 311 A HA -0.101 4.226 4.320 0.011 0.000 0.218 311 A C 2.080 179.490 177.584 -0.290 0.000 1.163 311 A CA 0.887 52.637 52.037 -0.478 0.000 0.652 311 A CB -0.629 17.799 19.000 -0.953 0.000 0.808 311 A HN 0.526 nan 8.150 nan 0.000 0.449 312 I N -3.557 116.853 120.570 -0.267 0.000 2.406 312 I HA -0.040 4.136 4.170 0.011 0.000 0.249 312 I C 1.632 177.680 176.117 -0.115 0.000 1.122 312 I CA 1.285 62.448 61.300 -0.229 0.000 1.431 312 I CB -0.440 37.464 38.000 -0.160 0.000 1.087 312 I HN 0.020 nan 8.210 nan 0.000 0.424 313 E N 2.044 122.206 120.200 -0.063 0.000 2.268 313 E HA -0.093 4.263 4.350 0.011 0.000 0.195 313 E C 1.357 177.943 176.600 -0.023 0.000 0.995 313 E CA 0.844 57.230 56.400 -0.023 0.000 0.836 313 E CB -0.129 29.563 29.700 -0.013 0.000 0.763 313 E HN 0.658 nan 8.360 nan 0.000 0.491 314 R N -0.061 120.428 120.500 -0.019 0.000 2.633 314 R HA 0.369 4.715 4.340 0.011 0.000 0.348 314 R C 1.524 177.784 176.300 -0.065 0.000 1.100 314 R CA 0.272 56.365 56.100 -0.012 0.000 1.068 314 R CB 0.515 30.836 30.300 0.035 0.000 1.351 314 R HN -0.014 nan 8.270 nan 0.000 0.575 315 A N 0.826 123.517 122.820 -0.216 0.000 1.851 315 A HA -0.233 4.094 4.320 0.011 0.000 0.216 315 A C 1.436 178.744 177.584 -0.459 0.000 1.195 315 A CA 1.520 53.230 52.037 -0.546 0.000 0.622 315 A CB -0.571 17.607 19.000 -1.370 0.000 0.831 315 A HN 0.380 nan 8.150 nan 0.000 0.444 316 H N -0.772 118.106 119.070 -0.320 0.000 2.489 316 H HA -0.082 4.475 4.556 0.002 0.000 0.295 316 H C 1.955 177.232 175.328 -0.085 0.000 1.082 316 H CA 1.425 57.406 56.048 -0.110 0.000 1.295 316 H CB -0.017 29.733 29.762 -0.020 0.000 1.380 316 H HN 0.772 nan 8.280 nan 0.000 0.548 317 E N 0.727 120.911 120.200 -0.026 0.000 2.150 317 E HA -0.124 4.232 4.350 0.011 0.000 0.193 317 E C 1.701 178.230 176.600 -0.118 0.000 0.985 317 E CA 1.521 57.873 56.400 -0.082 0.000 0.814 317 E CB 0.237 29.847 29.700 -0.151 0.000 0.752 317 E HN 0.459 nan 8.360 nan 0.000 0.466 318 V N -2.172 117.661 119.914 -0.136 0.000 3.523 318 V HA 0.293 4.419 4.120 0.011 0.000 0.255 318 V C 0.927 177.010 176.094 -0.018 0.000 1.226 318 V CA -0.041 62.212 62.300 -0.078 0.000 1.092 318 V CB 0.124 31.913 31.823 -0.055 0.000 0.817 318 V HN 0.028 nan 8.190 nan 0.000 0.458 319 M N 2.618 122.183 119.600 -0.059 0.000 2.006 319 M HA 0.445 4.932 4.480 0.011 0.000 0.314 319 M C -1.960 174.353 176.300 0.021 0.000 0.926 319 M CA -1.617 53.665 55.300 -0.030 0.000 0.906 319 M CB 2.303 34.894 32.600 -0.015 0.000 1.422 319 M HN -0.051 nan 8.290 nan 0.000 0.397 320 P HA -0.167 nan 4.420 nan 0.000 0.218 320 P C 0.051 177.428 177.300 0.128 0.000 1.148 320 P CA 1.543 64.702 63.100 0.099 0.000 0.822 320 P CB 0.028 31.777 31.700 0.081 0.000 0.784 321 N N -1.678 117.093 118.700 0.119 0.000 2.295 321 N HA 0.001 4.747 4.740 0.011 0.000 0.221 321 N C -0.145 175.455 175.510 0.149 0.000 1.129 321 N CA -0.489 52.643 53.050 0.137 0.000 0.836 321 N CB -0.343 38.223 38.487 0.132 0.000 1.040 321 N HN 0.090 nan 8.380 nan 0.000 0.494 322 Y N 2.565 122.821 120.300 -0.073 0.000 2.770 322 Y HA -0.058 4.489 4.550 -0.006 0.000 0.342 322 Y C 0.902 176.788 175.900 -0.025 0.000 1.221 322 Y CA 0.060 58.058 58.100 -0.170 0.000 1.560 322 Y CB 0.239 38.313 38.460 -0.643 0.000 1.213 322 Y HN -0.029 nan 8.280 nan 0.000 0.525 323 R N 4.160 124.522 120.500 -0.230 0.000 2.335 323 R HA 0.283 4.630 4.340 0.011 0.000 0.223 323 R C 0.520 176.712 176.300 -0.180 0.000 0.940 323 R CA 0.436 56.507 56.100 -0.049 0.000 1.086 323 R CB -0.723 29.701 30.300 0.207 0.000 1.073 323 R HN 0.933 nan 8.270 nan 0.000 0.504 324 G N -0.272 108.166 108.800 -0.604 0.000 2.484 324 G HA2 -0.165 3.802 3.960 0.011 0.000 0.685 324 G HA3 -0.165 3.802 3.960 0.011 0.000 0.685 324 G C -0.888 173.778 174.900 -0.390 0.000 1.294 324 G CA -0.950 43.938 45.100 -0.354 0.000 0.879 324 G HN 0.013 nan 8.290 nan 0.000 0.646 325 T N 2.016 116.532 114.554 -0.063 0.000 2.867 325 T HA 0.733 5.089 4.350 0.011 0.000 0.282 325 T C -0.534 173.996 174.700 -0.283 0.000 1.000 325 T CA -0.418 61.739 62.100 0.096 0.000 1.042 325 T CB 1.027 70.087 68.868 0.321 0.000 0.973 325 T HN 0.546 nan 8.240 nan 0.000 0.465 326 H N 2.691 121.786 119.070 0.042 0.000 2.744 326 H HA 0.315 4.882 4.556 0.019 0.000 0.339 326 H C -0.731 174.554 175.328 -0.073 0.000 1.004 326 H CA -0.735 55.294 56.048 -0.031 0.000 1.257 326 H CB 1.408 31.122 29.762 -0.080 0.000 1.552 326 H HN 0.288 nan 8.280 nan 0.000 0.522 327 M N 4.344 123.979 119.600 0.059 0.000 2.129 327 M HA 0.345 4.831 4.480 0.011 0.000 0.348 327 M C 0.160 176.446 176.300 -0.023 0.000 1.116 327 M CA -0.426 54.873 55.300 -0.002 0.000 1.022 327 M CB 0.874 33.474 32.600 -0.001 0.000 1.599 327 M HN 0.438 nan 8.290 nan 0.000 0.449 328 I N 2.715 123.247 120.570 -0.063 0.000 2.315 328 I HA 0.409 4.586 4.170 0.011 0.000 0.291 328 I C 0.570 176.645 176.117 -0.069 0.000 1.006 328 I CA -0.629 60.630 61.300 -0.068 0.000 1.265 328 I CB 1.410 39.352 38.000 -0.096 0.000 1.387 328 I HN 0.705 nan 8.210 nan 0.000 0.475 329 A N 4.252 127.042 122.820 -0.049 0.000 2.286 329 A HA 0.337 4.663 4.320 0.011 0.000 0.286 329 A C 0.724 178.318 177.584 0.017 0.000 1.097 329 A CA -0.176 51.837 52.037 -0.040 0.000 0.821 329 A CB 0.396 19.379 19.000 -0.028 0.000 1.076 329 A HN 0.922 nan 8.150 nan 0.000 0.490 330 D N -2.139 118.336 120.400 0.125 0.000 2.880 330 D HA -0.187 4.460 4.640 0.011 0.000 0.198 330 D C 0.450 176.839 176.300 0.147 0.000 1.059 330 D CA 1.784 55.926 54.000 0.238 0.000 1.019 330 D CB -1.990 38.871 40.800 0.101 0.000 1.112 330 D HN 1.028 nan 8.370 nan 0.000 0.424 331 V N -2.392 117.557 119.914 0.060 0.000 2.834 331 V HA 0.874 5.000 4.120 0.011 0.000 0.313 331 V C 1.169 177.242 176.094 -0.036 0.000 1.060 331 V CA 0.195 62.451 62.300 -0.073 0.000 0.989 331 V CB 1.949 33.669 31.823 -0.171 0.000 1.041 331 V HN 0.040 nan 8.190 nan 0.000 0.459 332 G N 0.281 108.995 108.800 -0.142 0.000 3.182 332 G HA2 0.193 4.159 3.960 0.011 0.000 0.167 332 G HA3 0.193 4.159 3.960 0.011 0.000 0.167 332 G C 0.636 175.409 174.900 -0.212 0.000 1.537 332 G CA 0.598 45.622 45.100 -0.126 0.000 1.046 332 G HN 1.034 nan 8.290 nan 0.000 0.580 333 H N -0.888 117.905 119.070 -0.462 0.000 2.395 333 H HA 0.016 4.576 4.556 0.007 0.000 0.299 333 H C 0.936 175.886 175.328 -0.630 0.000 1.070 333 H CA 0.732 56.396 56.048 -0.641 0.000 1.356 333 H CB -0.072 29.103 29.762 -0.977 0.000 1.401 333 H HN 0.411 nan 8.280 nan 0.000 0.524 334 W N 1.462 122.595 121.300 -0.278 0.000 1.992 334 W HA 0.232 4.904 4.660 0.020 0.000 0.449 334 W C 0.878 177.064 176.519 -0.555 0.000 0.617 334 W CA -0.457 56.626 57.345 -0.437 0.000 2.341 334 W CB -0.606 28.646 29.460 -0.346 0.000 1.156 334 W HN 0.166 nan 8.180 nan 0.000 0.538 335 I N 1.644 121.959 120.570 -0.424 0.000 2.103 335 I HA -0.478 3.699 4.170 0.011 0.000 0.241 335 I C 2.962 178.891 176.117 -0.314 0.000 1.036 335 I CA 1.920 63.009 61.300 -0.352 0.000 1.300 335 I CB -0.390 37.440 38.000 -0.283 0.000 1.010 335 I HN 0.297 nan 8.210 nan 0.000 0.406 336 Q N 1.011 120.584 119.800 -0.380 0.000 2.436 336 Q HA -0.185 4.162 4.340 0.011 0.000 0.209 336 Q C 1.590 177.519 176.000 -0.118 0.000 0.965 336 Q CA 1.284 56.949 55.803 -0.229 0.000 0.910 336 Q CB -0.099 28.486 28.738 -0.255 0.000 0.980 336 Q HN 0.669 nan 8.270 nan 0.000 0.491 337 Q N 0.377 120.101 119.800 -0.126 0.000 2.304 337 Q HA 0.046 4.392 4.340 0.011 0.000 0.204 337 Q C 1.607 177.610 176.000 0.006 0.000 0.936 337 Q CA 0.621 56.481 55.803 0.096 0.000 0.878 337 Q CB 0.385 29.282 28.738 0.267 0.000 0.983 337 Q HN 0.500 nan 8.270 nan 0.000 0.516 338 E N 0.639 120.628 120.200 -0.352 0.000 2.208 338 E HA -0.027 4.330 4.350 0.011 0.000 0.193 338 E C 0.270 176.711 176.600 -0.264 0.000 0.988 338 E CA 0.748 56.811 56.400 -0.562 0.000 0.828 338 E CB 0.303 29.494 29.700 -0.847 0.000 0.763 338 E HN 0.134 nan 8.360 nan 0.000 0.478 339 A N 1.299 124.003 122.820 -0.194 0.000 3.355 339 A HA 0.212 4.539 4.320 0.011 0.000 0.290 339 A C -1.952 175.569 177.584 -0.105 0.000 0.973 339 A CA -0.972 50.984 52.037 -0.136 0.000 0.933 339 A CB 0.321 19.240 19.000 -0.136 0.000 1.138 339 A HN -0.064 nan 8.150 nan 0.000 0.490 340 P HA -0.212 nan 4.420 nan 0.000 0.216 340 P C 0.873 178.139 177.300 -0.056 0.000 1.150 340 P CA 1.534 64.595 63.100 -0.064 0.000 0.837 340 P CB 0.454 32.036 31.700 -0.195 0.000 0.786 341 E N -0.410 119.743 120.200 -0.078 0.000 2.170 341 E HA -0.129 4.228 4.350 0.011 0.000 0.191 341 E C 2.164 178.730 176.600 -0.057 0.000 0.981 341 E CA 0.538 56.903 56.400 -0.058 0.000 0.830 341 E CB -0.261 29.403 29.700 -0.060 0.000 0.775 341 E HN 0.271 nan 8.360 nan 0.000 0.470 342 E N 0.566 120.726 120.200 -0.068 0.000 2.047 342 E HA -0.155 4.202 4.350 0.011 0.000 0.191 342 E C 1.820 178.368 176.600 -0.086 0.000 0.987 342 E CA 1.897 58.252 56.400 -0.075 0.000 0.799 342 E CB -0.203 29.450 29.700 -0.079 0.000 0.752 342 E HN 0.029 nan 8.360 nan 0.000 0.449 343 T N 0.940 115.447 114.554 -0.080 0.000 2.720 343 T HA -0.122 4.234 4.350 0.011 0.000 0.268 343 T C 1.492 176.158 174.700 -0.056 0.000 1.037 343 T CA 1.350 63.406 62.100 -0.073 0.000 1.144 343 T CB -0.401 68.439 68.868 -0.047 0.000 0.864 343 T HN 0.200 nan 8.240 nan 0.000 0.444 344 N N 0.936 119.615 118.700 -0.036 0.000 2.120 344 N HA -0.064 4.683 4.740 0.011 0.000 0.188 344 N C 1.892 177.372 175.510 -0.051 0.000 1.024 344 N CA 0.845 53.878 53.050 -0.028 0.000 0.852 344 N CB -0.377 38.105 38.487 -0.008 0.000 1.003 344 N HN 0.401 nan 8.380 nan 0.000 0.424 345 R N 1.102 121.566 120.500 -0.060 0.000 2.073 345 R HA -0.050 4.297 4.340 0.011 0.000 0.234 345 R C 2.050 178.291 176.300 -0.099 0.000 1.134 345 R CA 0.997 57.055 56.100 -0.069 0.000 0.952 345 R CB -0.401 29.856 30.300 -0.071 0.000 0.850 345 R HN 0.188 nan 8.270 nan 0.000 0.433 346 L N 0.836 121.974 121.223 -0.141 0.000 2.017 346 L HA -0.206 4.141 4.340 0.011 0.000 0.208 346 L C 2.606 179.400 176.870 -0.127 0.000 1.073 346 L CA 1.261 55.976 54.840 -0.209 0.000 0.745 346 L CB -0.496 41.397 42.059 -0.278 0.000 0.894 346 L HN 0.273 nan 8.230 nan 0.000 0.432 347 L N -0.978 120.182 121.223 -0.105 0.000 2.056 347 L HA -0.228 4.118 4.340 0.011 0.000 0.207 347 L C 2.557 179.367 176.870 -0.099 0.000 1.078 347 L CA 0.732 55.519 54.840 -0.089 0.000 0.749 347 L CB -0.494 41.498 42.059 -0.111 0.000 0.901 347 L HN 0.232 nan 8.230 nan 0.000 0.433 348 L N -0.115 121.053 121.223 -0.093 0.000 2.131 348 L HA -0.206 4.141 4.340 0.011 0.000 0.210 348 L C 2.128 178.965 176.870 -0.055 0.000 1.092 348 L CA 1.697 56.492 54.840 -0.075 0.000 0.759 348 L CB -0.780 41.263 42.059 -0.027 0.000 0.903 348 L HN 0.226 nan 8.230 nan 0.000 0.435 349 D N -1.619 118.756 120.400 -0.042 0.000 2.103 349 D HA -0.204 4.443 4.640 0.011 0.000 0.199 349 D C 2.028 178.328 176.300 0.000 0.000 0.978 349 D CA 1.002 54.989 54.000 -0.021 0.000 0.829 349 D CB -0.194 40.589 40.800 -0.029 0.000 0.981 349 D HN 0.250 nan 8.370 nan 0.000 0.464 350 F N 1.709 121.573 119.950 -0.144 0.000 2.069 350 F HA -0.139 4.398 4.527 0.017 0.000 0.298 350 F C 2.175 177.848 175.800 -0.211 0.000 1.113 350 F CA 1.273 59.189 58.000 -0.140 0.000 1.214 350 F CB -0.458 38.453 39.000 -0.148 0.000 0.978 350 F HN -0.127 nan 8.300 nan 0.000 0.474 351 L N -0.329 120.663 121.223 -0.386 0.000 2.093 351 L HA -0.100 4.247 4.340 0.011 0.000 0.208 351 L C 2.809 179.462 176.870 -0.362 0.000 1.085 351 L CA 1.187 55.585 54.840 -0.737 0.000 0.755 351 L CB -1.747 39.732 42.059 -0.967 0.000 0.904 351 L HN 0.339 nan 8.230 nan 0.000 0.435 352 G N 0.133 108.839 108.800 -0.157 0.000 2.440 352 G HA2 -0.223 3.744 3.960 0.011 0.000 0.218 352 G HA3 -0.223 3.744 3.960 0.011 0.000 0.218 352 G C 1.487 176.350 174.900 -0.062 0.000 1.154 352 G CA 0.788 45.865 45.100 -0.039 0.000 0.767 352 G HN 0.500 nan 8.290 nan 0.000 0.552 353 G N -0.444 108.294 108.800 -0.104 0.000 2.920 353 G HA2 0.388 4.355 3.960 0.011 0.000 0.208 353 G HA3 0.388 4.355 3.960 0.011 0.000 0.208 353 G C 0.465 175.307 174.900 -0.098 0.000 1.159 353 G CA -0.248 44.805 45.100 -0.079 0.000 0.784 353 G HN 0.364 nan 8.290 nan 0.000 0.535 354 L N -0.123 121.014 121.223 -0.143 0.000 2.313 354 L HA 0.647 4.994 4.340 0.011 0.000 0.268 354 L C -0.154 176.768 176.870 0.087 0.000 1.010 354 L CA -1.316 53.488 54.840 -0.059 0.000 0.814 354 L CB 1.708 43.697 42.059 -0.117 0.000 1.304 354 L HN -0.142 nan 8.230 nan 0.000 0.441 355 R N 1.743 122.321 120.500 0.131 0.000 2.445 355 R HA 0.478 4.825 4.340 0.011 0.000 0.308 355 R C -2.219 174.183 176.300 0.171 0.000 0.961 355 R CA -1.661 54.522 56.100 0.139 0.000 0.862 355 R CB 1.387 31.726 30.300 0.064 0.000 1.144 355 R HN 0.443 nan 8.270 nan 0.000 0.447 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.136 63.100 0.060 0.000 0.800 356 P CB 0.000 31.800 31.700 0.167 0.000 0.726