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 2c1d_1_E DATA FIRST_RESID 27 DATA SEQUENCE DPVEDGLVIE TDSGPVEIVT KTAPPAFLAD TFDTIYSGWH FRDDSTRDLE DATA SEQUENCE RDDFDNPAMV FVDRGLDKWN AAMGVNGESC ASCHQGPESM AGLRAVMPRV DATA SEQUENCE DEHTGKLMIM EDYVNACVTE RMGLEKWGVT SDNMKDMLSL ISLQSRGMAV DATA SEQUENCE NVKIDGPAAP YWEHGKEIYY TRYGQLEMSC ANCHEDNAGN MIRADHLSQG DATA SEQUENCE QINGFPTYRL KDSGMVTAQH RFVGXVRDTR AETFKAGSDD FKALELYVAS DATA SEQUENCE RGNGLSVEGV SVRH 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.273 176.300 -0.044 0.000 2.045 27 D CA 0.000 54.113 54.000 0.188 0.000 0.868 27 D CB 0.000 40.843 40.800 0.071 0.000 0.688 28 P HA 0.118 nan 4.420 nan 0.000 0.271 28 P C 0.287 177.294 177.300 -0.489 0.000 1.220 28 P CA -0.447 62.080 63.100 -0.956 0.000 0.768 28 P CB 1.209 31.929 31.700 -1.634 0.000 0.848 29 V N 3.139 122.847 119.914 -0.342 0.000 3.051 29 V HA 0.024 4.144 4.120 -0.000 0.000 0.306 29 V C 0.542 176.567 176.094 -0.116 0.000 1.083 29 V CA -0.168 62.039 62.300 -0.155 0.000 1.104 29 V CB 0.297 32.060 31.823 -0.101 0.000 1.027 29 V HN 0.522 nan 8.190 nan 0.000 0.483 30 E N 3.649 123.824 120.200 -0.041 0.000 2.089 30 E HA 0.411 4.761 4.350 -0.000 0.000 0.284 30 E C -1.005 175.667 176.600 0.119 0.000 1.023 30 E CA -0.112 56.302 56.400 0.023 0.000 0.819 30 E CB 0.763 30.471 29.700 0.013 0.000 1.076 30 E HN 0.667 nan 8.360 nan 0.000 0.396 31 D N 1.375 121.944 120.400 0.281 0.000 2.671 31 D HA 0.481 5.121 4.640 -0.000 0.000 0.273 31 D C -1.238 175.346 176.300 0.474 0.000 1.264 31 D CA -0.472 53.741 54.000 0.354 0.000 0.788 31 D CB 1.823 42.814 40.800 0.318 0.000 1.324 31 D HN 0.441 nan 8.370 nan 0.000 0.424 32 G N 0.300 109.311 108.800 0.353 0.000 2.571 32 G HA2 0.564 4.524 3.960 -0.000 0.000 0.304 32 G HA3 0.564 4.524 3.960 -0.000 0.000 0.304 32 G C -1.736 173.164 174.900 -0.001 0.000 1.314 32 G CA -0.468 44.730 45.100 0.163 0.000 0.975 32 G HN 0.299 nan 8.290 nan 0.000 0.485 33 L N 2.393 123.409 121.223 -0.344 0.000 2.319 33 L HA 0.739 5.079 4.340 -0.000 0.000 0.281 33 L C -0.882 175.811 176.870 -0.294 0.000 1.005 33 L CA -0.860 53.645 54.840 -0.559 0.000 0.828 33 L CB 1.696 42.983 42.059 -1.286 0.000 1.227 33 L HN 0.263 nan 8.230 nan 0.000 0.415 34 V N 6.770 126.582 119.914 -0.170 0.000 2.482 34 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 34 V C 0.105 176.146 176.094 -0.089 0.000 1.026 34 V CA -0.556 61.677 62.300 -0.112 0.000 0.856 34 V CB 1.586 33.373 31.823 -0.060 0.000 1.001 34 V HN 0.592 nan 8.190 nan 0.000 0.424 35 I N 3.609 124.123 120.570 -0.094 0.000 2.395 35 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 35 I C 0.623 176.718 176.117 -0.037 0.000 1.023 35 I CA -0.281 60.980 61.300 -0.065 0.000 1.350 35 I CB 1.009 38.962 38.000 -0.077 0.000 1.409 35 I HN 0.614 nan 8.210 nan 0.000 0.507 36 E N 4.915 125.106 120.200 -0.016 0.000 2.290 36 E HA 0.245 4.595 4.350 -0.000 0.000 0.277 36 E C -0.133 176.466 176.600 -0.000 0.000 1.035 36 E CA -0.128 56.267 56.400 -0.008 0.000 0.873 36 E CB 1.198 30.899 29.700 0.001 0.000 1.029 36 E HN 0.677 nan 8.360 nan 0.000 0.419 37 T N -0.590 113.960 114.554 -0.006 0.000 2.838 37 T HA 0.164 4.514 4.350 -0.000 0.000 0.292 37 T C 0.443 175.143 174.700 -0.001 0.000 1.113 37 T CA -0.821 61.278 62.100 -0.002 0.000 1.008 37 T CB 1.335 70.194 68.868 -0.016 0.000 1.259 37 T HN 0.100 nan 8.240 nan 0.000 0.520 38 D N 0.955 121.357 120.400 0.003 0.000 2.271 38 D HA -0.037 4.603 4.640 -0.000 0.000 0.207 38 D C 1.604 177.899 176.300 -0.008 0.000 0.983 38 D CA 1.981 55.981 54.000 0.001 0.000 0.878 38 D CB -0.058 40.742 40.800 0.000 0.000 0.920 38 D HN 0.668 nan 8.370 nan 0.000 0.479 39 S N -1.176 114.516 115.700 -0.013 0.000 2.651 39 S HA 0.526 4.996 4.470 -0.000 0.000 0.246 39 S C 0.634 175.223 174.600 -0.018 0.000 1.039 39 S CA 0.189 58.379 58.200 -0.016 0.000 1.013 39 S CB 0.369 63.557 63.200 -0.020 0.000 0.861 39 S HN 0.325 nan 8.310 nan 0.000 0.485 40 G N 1.984 110.774 108.800 -0.017 0.000 2.603 40 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 40 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 40 G C -3.369 171.517 174.900 -0.023 0.000 1.286 40 G CA -0.675 44.414 45.100 -0.019 0.000 0.871 40 G HN 0.328 nan 8.290 nan 0.000 0.568 41 P HA 0.441 nan 4.420 nan 0.000 0.271 41 P C -0.077 177.202 177.300 -0.036 0.000 1.216 41 P CA 0.046 63.128 63.100 -0.029 0.000 0.776 41 P CB 1.613 33.297 31.700 -0.027 0.000 0.881 42 V N 2.178 122.064 119.914 -0.047 0.000 2.483 42 V HA 0.333 4.453 4.120 -0.000 0.000 0.297 42 V C -0.326 175.724 176.094 -0.074 0.000 1.027 42 V CA -0.743 61.525 62.300 -0.055 0.000 0.855 42 V CB 1.444 33.235 31.823 -0.053 0.000 0.995 42 V HN 0.412 nan 8.190 nan 0.000 0.424 43 E N 6.520 126.678 120.200 -0.069 0.000 2.338 43 E HA 0.375 4.725 4.350 -0.000 0.000 0.272 43 E C -0.783 175.757 176.600 -0.101 0.000 1.029 43 E CA -0.465 55.885 56.400 -0.084 0.000 0.872 43 E CB 1.583 31.247 29.700 -0.060 0.000 1.015 43 E HN 0.571 nan 8.360 nan 0.000 0.417 44 I N 3.092 123.574 120.570 -0.146 0.000 2.362 44 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 44 I C 0.032 176.063 176.117 -0.143 0.000 0.994 44 I CA -0.879 60.323 61.300 -0.164 0.000 1.158 44 I CB 1.349 39.192 38.000 -0.263 0.000 1.315 44 I HN 0.228 nan 8.210 nan 0.000 0.451 45 V N 6.709 126.570 119.914 -0.088 0.000 2.415 45 V HA 0.107 4.227 4.120 -0.000 0.000 0.267 45 V C 1.375 177.445 176.094 -0.039 0.000 1.042 45 V CA 0.190 62.459 62.300 -0.052 0.000 1.000 45 V CB 0.500 32.303 31.823 -0.034 0.000 1.015 45 V HN 0.947 nan 8.190 nan 0.000 0.478 46 T N 0.968 115.524 114.554 0.004 0.000 3.044 46 T HA 0.260 4.610 4.350 -0.000 0.000 0.260 46 T C 0.307 175.164 174.700 0.261 0.000 1.019 46 T CA -0.238 61.917 62.100 0.093 0.000 0.921 46 T CB 0.183 69.029 68.868 -0.036 0.000 1.053 46 T HN 0.514 nan 8.240 nan 0.000 0.533 47 K N 0.401 120.871 120.400 0.116 0.000 2.565 47 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 47 K C -1.788 174.734 176.600 -0.131 0.000 0.956 47 K CA -0.297 55.943 56.287 -0.078 0.000 0.809 47 K CB 2.359 34.835 32.500 -0.041 0.000 1.267 47 K HN 0.075 nan 8.250 nan 0.000 0.438 48 T N 1.024 115.453 114.554 -0.208 0.000 2.718 48 T HA 0.578 4.928 4.350 -0.000 0.000 0.306 48 T C -1.468 173.145 174.700 -0.145 0.000 1.485 48 T CA -0.248 61.772 62.100 -0.134 0.000 0.997 48 T CB 1.176 69.999 68.868 -0.075 0.000 1.504 48 T HN 0.688 nan 8.240 nan 0.000 0.497 49 A N 2.829 125.594 122.820 -0.091 0.000 2.407 49 A HA 0.655 4.975 4.320 -0.000 0.000 0.248 49 A C -2.355 175.191 177.584 -0.064 0.000 1.082 49 A CA -0.872 51.123 52.037 -0.070 0.000 0.785 49 A CB -0.444 18.530 19.000 -0.043 0.000 1.020 49 A HN 0.603 nan 8.150 nan 0.000 0.489 50 P HA 0.289 nan 4.420 nan 0.000 0.274 50 P C -2.553 174.695 177.300 -0.087 0.000 1.246 50 P CA -1.309 61.756 63.100 -0.059 0.000 0.795 50 P CB -0.444 31.251 31.700 -0.008 0.000 1.006 51 P HA 0.007 nan 4.420 nan 0.000 0.269 51 P C 0.541 177.757 177.300 -0.141 0.000 1.215 51 P CA 0.001 63.029 63.100 -0.119 0.000 0.780 51 P CB 0.388 32.012 31.700 -0.127 0.000 0.898 52 A N 2.796 125.611 122.820 -0.007 0.000 1.940 52 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 52 A C 1.880 179.505 177.584 0.068 0.000 1.176 52 A CA 1.903 53.958 52.037 0.029 0.000 0.631 52 A CB -1.730 17.306 19.000 0.061 0.000 0.814 52 A HN 0.694 nan 8.150 nan 0.000 0.446 53 F N -1.750 118.245 119.950 0.074 0.000 2.333 53 F HA 0.038 4.565 4.527 -0.000 0.000 0.300 53 F C 1.181 177.060 175.800 0.132 0.000 1.083 53 F CA 0.852 58.930 58.000 0.130 0.000 1.395 53 F CB -0.291 38.849 39.000 0.233 0.000 1.056 53 F HN 0.086 nan 8.300 nan 0.000 0.529 54 L N 0.491 121.459 121.223 -0.425 0.000 2.728 54 L HA 0.489 4.829 4.340 -0.000 0.000 0.238 54 L C 2.172 178.970 176.870 -0.120 0.000 1.143 54 L CA 0.235 54.893 54.840 -0.304 0.000 0.937 54 L CB -0.802 40.987 42.059 -0.450 0.000 1.225 54 L HN 0.263 nan 8.230 nan 0.000 0.507 55 A N -0.826 121.955 122.820 -0.064 0.000 1.940 55 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 55 A C 1.916 179.498 177.584 -0.003 0.000 1.176 55 A CA 1.960 53.987 52.037 -0.016 0.000 0.631 55 A CB -0.348 18.651 19.000 -0.000 0.000 0.814 55 A HN 0.389 nan 8.150 nan 0.000 0.446 56 D N -2.242 118.152 120.400 -0.010 0.000 2.340 56 D HA 0.093 4.733 4.640 -0.000 0.000 0.220 56 D C 1.462 177.736 176.300 -0.044 0.000 1.039 56 D CA 1.065 55.059 54.000 -0.010 0.000 0.866 56 D CB 0.223 41.024 40.800 0.001 0.000 0.913 56 D HN 0.354 nan 8.370 nan 0.000 0.523 57 T N -0.930 113.560 114.554 -0.107 0.000 3.071 57 T HA 0.204 4.554 4.350 -0.000 0.000 0.239 57 T C -0.099 174.413 174.700 -0.314 0.000 0.997 57 T CA 0.235 62.172 62.100 -0.273 0.000 1.134 57 T CB 0.468 69.060 68.868 -0.461 0.000 0.928 57 T HN -0.103 nan 8.240 nan 0.000 0.453 58 F N 1.465 121.437 119.950 0.037 0.000 2.532 58 F HA 0.465 4.992 4.527 -0.000 0.000 0.321 58 F C 0.596 176.406 175.800 0.017 0.000 1.089 58 F CA -1.997 56.029 58.000 0.044 0.000 0.926 58 F CB 1.381 40.403 39.000 0.036 0.000 1.168 58 F HN -0.131 nan 8.300 nan 0.000 0.459 59 D N 0.299 120.848 120.400 0.249 0.000 2.162 59 D HA 0.017 4.657 4.640 -0.000 0.000 0.203 59 D C 0.209 176.543 176.300 0.057 0.000 0.967 59 D CA 1.398 55.472 54.000 0.122 0.000 0.840 59 D CB 0.237 41.099 40.800 0.104 0.000 0.972 59 D HN 0.386 nan 8.370 nan 0.000 0.482 60 T N 0.538 115.111 114.554 0.032 0.000 2.952 60 T HA 0.485 4.835 4.350 -0.000 0.000 0.305 60 T C -0.022 174.483 174.700 -0.327 0.000 1.064 60 T CA -0.765 61.209 62.100 -0.209 0.000 1.008 60 T CB 2.185 70.814 68.868 -0.398 0.000 1.078 60 T HN -0.014 nan 8.240 nan 0.000 0.459 61 I N 0.281 120.649 120.570 -0.337 0.000 2.440 61 I HA 0.743 4.913 4.170 -0.000 0.000 0.294 61 I C -1.326 174.573 176.117 -0.363 0.000 0.995 61 I CA -0.815 60.296 61.300 -0.316 0.000 1.306 61 I CB 0.770 38.679 38.000 -0.152 0.000 1.407 61 I HN 0.535 nan 8.210 nan 0.000 0.501 62 Y N 2.845 123.133 120.300 -0.021 0.000 2.462 62 Y HA 0.383 4.933 4.550 -0.000 0.000 0.346 62 Y C 0.642 176.664 175.900 0.204 0.000 0.976 62 Y CA -0.761 57.425 58.100 0.142 0.000 1.044 62 Y CB 2.118 40.693 38.460 0.191 0.000 1.230 62 Y HN 0.739 nan 8.280 nan 0.000 0.455 63 S N 1.109 117.049 115.700 0.400 0.000 2.558 63 S HA 0.067 4.537 4.470 -0.000 0.000 0.288 63 S C 1.500 176.361 174.600 0.436 0.000 1.318 63 S CA 0.333 58.726 58.200 0.322 0.000 1.056 63 S CB 0.518 63.846 63.200 0.213 0.000 0.853 63 S HN 1.011 nan 8.310 nan 0.000 0.505 64 G N 3.578 112.581 108.800 0.338 0.000 2.485 64 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.221 64 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.221 64 G C 1.033 176.149 174.900 0.359 0.000 1.115 64 G CA 0.850 46.155 45.100 0.342 0.000 0.751 64 G HN 0.937 nan 8.290 nan 0.000 0.567 65 W N 0.962 122.311 121.300 0.081 0.000 2.325 65 W HA -0.169 4.491 4.660 -0.000 0.000 0.299 65 W C 2.337 178.819 176.519 -0.062 0.000 1.215 65 W CA 1.647 58.978 57.345 -0.024 0.000 1.244 65 W CB -0.200 29.183 29.460 -0.130 0.000 1.140 65 W HN 0.298 nan 8.180 nan 0.000 0.523 66 H N -1.324 117.853 119.070 0.178 0.000 2.545 66 H HA -0.064 4.492 4.556 -0.000 0.000 0.282 66 H C 1.093 176.098 175.328 -0.538 0.000 1.020 66 H CA 1.311 57.220 56.048 -0.232 0.000 1.243 66 H CB -0.611 28.970 29.762 -0.301 0.000 1.377 66 H HN 0.242 nan 8.280 nan 0.000 0.581 67 F N -0.161 119.741 119.950 -0.079 0.000 2.695 67 F HA 0.162 4.689 4.527 -0.000 0.000 0.303 67 F C 1.051 176.842 175.800 -0.015 0.000 1.091 67 F CA -0.137 57.749 58.000 -0.191 0.000 1.300 67 F CB 0.524 39.297 39.000 -0.379 0.000 1.071 67 F HN -0.191 nan 8.300 nan 0.000 0.578 68 R N 1.370 121.875 120.500 0.008 0.000 2.536 68 R HA 0.198 4.538 4.340 -0.000 0.000 0.279 68 R C -0.330 175.908 176.300 -0.103 0.000 1.001 68 R CA -0.619 55.464 56.100 -0.029 0.000 1.027 68 R CB 0.561 30.800 30.300 -0.102 0.000 1.096 68 R HN 0.112 nan 8.270 nan 0.000 0.502 69 D N -0.406 119.961 120.400 -0.056 0.000 2.361 69 D HA -0.082 4.558 4.640 -0.000 0.000 0.239 69 D C 0.562 176.785 176.300 -0.128 0.000 1.200 69 D CA -0.290 53.663 54.000 -0.078 0.000 0.915 69 D CB 0.494 41.270 40.800 -0.041 0.000 1.170 69 D HN 0.457 nan 8.370 nan 0.000 0.444 70 D N -0.692 119.641 120.400 -0.111 0.000 2.144 70 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 70 D C 1.902 178.161 176.300 -0.067 0.000 0.984 70 D CA 2.156 56.088 54.000 -0.114 0.000 0.834 70 D CB -0.096 40.660 40.800 -0.073 0.000 0.955 70 D HN 0.400 nan 8.370 nan 0.000 0.465 71 S N -1.687 113.993 115.700 -0.033 0.000 2.399 71 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 71 S C 2.010 176.615 174.600 0.009 0.000 1.022 71 S CA 1.490 59.688 58.200 -0.002 0.000 0.983 71 S CB -0.675 62.530 63.200 0.009 0.000 0.803 71 S HN 0.187 nan 8.310 nan 0.000 0.480 72 T N 2.170 116.720 114.554 -0.007 0.000 2.809 72 T HA 0.083 4.433 4.350 -0.000 0.000 0.260 72 T C 1.983 176.683 174.700 0.000 0.000 1.039 72 T CA 0.916 63.024 62.100 0.014 0.000 1.141 72 T CB -0.232 68.649 68.868 0.022 0.000 0.869 72 T HN 0.408 nan 8.240 nan 0.000 0.437 73 R N 1.171 121.589 120.500 -0.135 0.000 2.117 73 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 73 R C 1.999 178.417 176.300 0.198 0.000 1.143 73 R CA 1.542 57.514 56.100 -0.214 0.000 0.968 73 R CB -0.384 29.479 30.300 -0.728 0.000 0.863 73 R HN 0.356 nan 8.270 nan 0.000 0.444 74 D N 0.672 121.130 120.400 0.098 0.000 2.178 74 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 74 D C 1.916 178.294 176.300 0.130 0.000 0.974 74 D CA 0.825 54.903 54.000 0.129 0.000 0.841 74 D CB -0.112 40.730 40.800 0.071 0.000 0.953 74 D HN 0.179 nan 8.370 nan 0.000 0.478 75 L N 0.407 121.694 121.223 0.108 0.000 2.191 75 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 75 L C 2.203 179.124 176.870 0.086 0.000 1.103 75 L CA 0.977 55.863 54.840 0.077 0.000 0.769 75 L CB -0.210 41.882 42.059 0.055 0.000 0.908 75 L HN 0.011 nan 8.230 nan 0.000 0.438 76 E N 0.103 120.400 120.200 0.161 0.000 2.385 76 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 76 E C 2.087 178.724 176.600 0.062 0.000 1.013 76 E CA 0.053 56.525 56.400 0.121 0.000 0.866 76 E CB 0.284 30.097 29.700 0.187 0.000 0.832 76 E HN 0.389 nan 8.360 nan 0.000 0.500 77 R N 1.085 121.650 120.500 0.109 0.000 2.280 77 R HA -0.012 4.328 4.340 -0.000 0.000 0.207 77 R C 0.122 176.441 176.300 0.032 0.000 1.043 77 R CA 1.017 57.155 56.100 0.062 0.000 1.006 77 R CB -0.039 30.329 30.300 0.113 0.000 0.885 77 R HN 0.221 nan 8.270 nan 0.000 0.467 78 D N -1.322 119.104 120.400 0.043 0.000 2.736 78 D HA 0.034 4.674 4.640 -0.000 0.000 0.223 78 D C -0.687 175.643 176.300 0.050 0.000 1.231 78 D CA -0.549 53.477 54.000 0.042 0.000 0.818 78 D CB 1.247 42.081 40.800 0.058 0.000 1.587 78 D HN -0.341 nan 8.370 nan 0.000 0.463 79 D N 0.540 120.966 120.400 0.043 0.000 2.149 79 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 79 D C 1.442 177.760 176.300 0.029 0.000 0.990 79 D CA 0.870 54.882 54.000 0.020 0.000 0.839 79 D CB -0.291 40.517 40.800 0.013 0.000 0.948 79 D HN 0.392 nan 8.370 nan 0.000 0.460 80 F N 1.572 121.496 119.950 -0.044 0.000 2.126 80 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 80 F C 1.610 177.378 175.800 -0.053 0.000 1.096 80 F CA 1.380 59.352 58.000 -0.046 0.000 1.255 80 F CB 0.218 39.197 39.000 -0.036 0.000 0.997 80 F HN -0.142 nan 8.300 nan 0.000 0.479 81 D N -0.755 119.701 120.400 0.092 0.000 2.333 81 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 81 D C 0.296 176.553 176.300 -0.073 0.000 0.984 81 D CA 0.269 54.282 54.000 0.022 0.000 0.873 81 D CB -0.716 40.137 40.800 0.088 0.000 0.935 81 D HN 0.347 nan 8.370 nan 0.000 0.521 82 N N 1.754 120.404 118.700 -0.084 0.000 2.401 82 N HA 0.042 4.782 4.740 -0.000 0.000 0.255 82 N C -1.783 173.598 175.510 -0.215 0.000 1.110 82 N CA -1.414 51.569 53.050 -0.112 0.000 0.949 82 N CB 1.701 40.150 38.487 -0.063 0.000 1.110 82 N HN -0.240 nan 8.380 nan 0.000 0.490 83 P HA -0.112 nan 4.420 nan 0.000 0.222 83 P C 0.721 177.784 177.300 -0.395 0.000 1.147 83 P CA 0.655 63.430 63.100 -0.543 0.000 0.790 83 P CB 0.177 31.213 31.700 -1.106 0.000 0.780 84 A N -0.590 122.095 122.820 -0.225 0.000 2.019 84 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 84 A C 1.999 179.632 177.584 0.081 0.000 1.164 84 A CA 1.451 53.560 52.037 0.119 0.000 0.644 84 A CB -1.250 17.817 19.000 0.111 0.000 0.805 84 A HN 0.040 nan 8.150 nan 0.000 0.449 85 M N -0.445 119.113 119.600 -0.070 0.000 2.358 85 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 85 M C 2.028 178.220 176.300 -0.180 0.000 1.064 85 M CA 0.885 56.125 55.300 -0.101 0.000 1.093 85 M CB -1.299 31.229 32.600 -0.119 0.000 1.401 85 M HN 0.246 nan 8.290 nan 0.000 0.440 86 V N -0.102 119.617 119.914 -0.325 0.000 2.407 86 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 86 V C 2.042 177.765 176.094 -0.619 0.000 1.055 86 V CA 1.739 63.705 62.300 -0.556 0.000 1.049 86 V CB -0.738 30.573 31.823 -0.853 0.000 0.662 86 V HN 0.264 nan 8.190 nan 0.000 0.455 87 F N -1.099 118.834 119.950 -0.029 0.000 2.416 87 F HA 0.001 4.528 4.527 -0.000 0.000 0.296 87 F C 2.199 177.993 175.800 -0.009 0.000 1.099 87 F CA 0.616 58.612 58.000 -0.007 0.000 1.427 87 F CB -0.726 38.288 39.000 0.023 0.000 1.079 87 F HN -0.083 nan 8.300 nan 0.000 0.536 88 V N 0.300 120.266 119.914 0.088 0.000 2.287 88 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 88 V C 1.791 177.881 176.094 -0.007 0.000 1.053 88 V CA 2.347 64.666 62.300 0.031 0.000 1.027 88 V CB -0.588 31.233 31.823 -0.005 0.000 0.646 88 V HN 0.231 nan 8.190 nan 0.000 0.447 89 D N -0.754 119.614 120.400 -0.053 0.000 2.117 89 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 89 D C 2.454 178.736 176.300 -0.029 0.000 0.987 89 D CA 1.065 55.029 54.000 -0.060 0.000 0.829 89 D CB -0.143 40.592 40.800 -0.108 0.000 0.961 89 D HN 0.169 nan 8.370 nan 0.000 0.460 90 R N 0.095 120.574 120.500 -0.036 0.000 2.092 90 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 90 R C 2.220 178.555 176.300 0.059 0.000 1.119 90 R CA 1.378 57.481 56.100 0.005 0.000 0.970 90 R CB -0.463 29.843 30.300 0.009 0.000 0.864 90 R HN 0.244 nan 8.270 nan 0.000 0.440 91 G N 1.500 110.348 108.800 0.081 0.000 2.440 91 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 91 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 91 G C 1.322 176.314 174.900 0.153 0.000 1.154 91 G CA 0.638 45.810 45.100 0.120 0.000 0.767 91 G HN 0.304 nan 8.290 nan 0.000 0.552 92 L N 1.054 122.330 121.223 0.089 0.000 2.046 92 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 92 L C 2.161 179.137 176.870 0.176 0.000 1.077 92 L CA 2.164 57.064 54.840 0.101 0.000 0.747 92 L CB -0.587 41.481 42.059 0.016 0.000 0.896 92 L HN 0.100 nan 8.230 nan 0.000 0.432 93 D N -0.239 120.230 120.400 0.115 0.000 2.123 93 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 93 D C 2.180 178.567 176.300 0.144 0.000 0.992 93 D CA 1.453 55.517 54.000 0.107 0.000 0.833 93 D CB -0.065 40.770 40.800 0.059 0.000 0.954 93 D HN 0.384 nan 8.370 nan 0.000 0.455 94 K N -0.078 120.419 120.400 0.162 0.000 2.057 94 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 94 K C 2.099 178.857 176.600 0.264 0.000 1.050 94 K CA 0.598 56.998 56.287 0.188 0.000 0.935 94 K CB -0.142 32.458 32.500 0.167 0.000 0.715 94 K HN 0.267 nan 8.250 nan 0.000 0.439 95 W N 2.388 123.758 121.300 0.117 0.000 2.342 95 W HA -0.180 4.479 4.660 -0.000 0.000 0.297 95 W C 0.745 177.317 176.519 0.090 0.000 1.213 95 W CA 1.414 58.825 57.345 0.111 0.000 1.251 95 W CB -0.124 29.386 29.460 0.083 0.000 1.136 95 W HN 0.118 nan 8.180 nan 0.000 0.526 96 N N 0.606 119.462 118.700 0.260 0.000 2.412 96 N HA 0.055 4.795 4.740 -0.000 0.000 0.184 96 N C 0.257 175.808 175.510 0.068 0.000 1.101 96 N CA 0.695 53.830 53.050 0.141 0.000 0.881 96 N CB 0.068 38.664 38.487 0.181 0.000 0.969 96 N HN -0.058 nan 8.380 nan 0.000 0.459 97 A N 0.517 123.383 122.820 0.076 0.000 2.331 97 A HA 0.619 4.939 4.320 -0.000 0.000 0.283 97 A C 0.345 177.951 177.584 0.037 0.000 1.142 97 A CA -0.527 51.547 52.037 0.061 0.000 0.812 97 A CB 0.446 19.494 19.000 0.080 0.000 1.074 97 A HN 0.174 nan 8.150 nan 0.000 0.497 98 A N 3.096 125.932 122.820 0.027 0.000 2.981 98 A HA 0.426 4.746 4.320 -0.000 0.000 0.280 98 A C 0.735 178.336 177.584 0.027 0.000 1.743 98 A CA -0.123 51.922 52.037 0.014 0.000 1.430 98 A CB -0.830 18.176 19.000 0.010 0.000 1.085 98 A HN 0.851 nan 8.150 nan 0.000 0.597 99 M N 1.183 120.807 119.600 0.040 0.000 2.461 99 M HA 0.131 4.611 4.480 -0.000 0.000 0.255 99 M C 1.461 177.790 176.300 0.049 0.000 1.137 99 M CA 0.363 55.704 55.300 0.069 0.000 1.086 99 M CB 0.356 33.037 32.600 0.135 0.000 1.356 99 M HN 0.661 nan 8.290 nan 0.000 0.487 100 G N 0.295 109.104 108.800 0.015 0.000 2.588 100 G HA2 0.305 4.265 3.960 -0.000 0.000 0.278 100 G HA3 0.305 4.265 3.960 -0.000 0.000 0.278 100 G C 0.945 175.845 174.900 -0.001 0.000 1.307 100 G CA -0.233 44.865 45.100 -0.004 0.000 1.016 100 G HN 0.132 nan 8.290 nan 0.000 0.503 101 V N -2.053 117.856 119.914 -0.009 0.000 2.488 101 V HA -0.004 4.116 4.120 -0.000 0.000 0.246 101 V C 1.239 177.329 176.094 -0.008 0.000 1.046 101 V CA 1.286 63.583 62.300 -0.005 0.000 1.053 101 V CB -0.479 31.340 31.823 -0.007 0.000 0.679 101 V HN 0.454 nan 8.190 nan 0.000 0.458 102 N N 1.469 120.160 118.700 -0.016 0.000 2.378 102 N HA 0.298 5.038 4.740 -0.000 0.000 0.243 102 N C 1.354 176.853 175.510 -0.017 0.000 1.137 102 N CA 0.723 53.763 53.050 -0.017 0.000 0.862 102 N CB 0.371 38.844 38.487 -0.022 0.000 1.116 102 N HN 0.791 nan 8.380 nan 0.000 0.499 103 G N 0.625 109.418 108.800 -0.012 0.000 2.179 103 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 103 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 103 G C -0.226 174.661 174.900 -0.022 0.000 1.010 103 G CA -0.003 45.091 45.100 -0.011 0.000 0.736 103 G HN 0.389 nan 8.290 nan 0.000 0.513 104 E N 0.664 120.844 120.200 -0.033 0.000 2.398 104 E HA 0.516 4.866 4.350 -0.000 0.000 0.263 104 E C 0.851 177.414 176.600 -0.062 0.000 1.046 104 E CA 0.617 56.982 56.400 -0.057 0.000 0.908 104 E CB 0.897 30.554 29.700 -0.072 0.000 0.963 104 E HN 0.595 nan 8.360 nan 0.000 0.431 105 S N 0.641 116.283 115.700 -0.096 0.000 2.689 105 S HA 0.275 4.745 4.470 -0.000 0.000 0.306 105 S C 0.769 175.219 174.600 -0.251 0.000 1.104 105 S CA -0.925 57.196 58.200 -0.132 0.000 0.973 105 S CB 1.065 64.197 63.200 -0.113 0.000 1.121 105 S HN 0.661 nan 8.310 nan 0.000 0.523 106 C N 0.735 119.790 119.300 -0.408 0.000 2.425 106 C HA 0.044 4.504 4.460 -0.000 0.000 0.277 106 C C 3.107 177.617 174.990 -0.799 0.000 1.280 106 C CA 1.099 59.689 59.018 -0.713 0.000 1.744 106 C CB -2.046 24.895 27.740 -1.331 0.000 1.989 106 C HN 0.982 nan 8.230 nan 0.000 0.491 107 A N 0.458 122.818 122.820 -0.766 0.000 2.015 107 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 107 A C 2.240 179.743 177.584 -0.135 0.000 1.163 107 A CA 1.869 53.717 52.037 -0.315 0.000 0.646 107 A CB -0.702 18.270 19.000 -0.046 0.000 0.806 107 A HN 0.528 nan 8.150 nan 0.000 0.448 108 S N -1.161 114.440 115.700 -0.165 0.000 2.380 108 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 108 S C 1.797 176.316 174.600 -0.134 0.000 1.043 108 S CA 1.801 59.930 58.200 -0.119 0.000 1.038 108 S CB -0.462 62.664 63.200 -0.124 0.000 0.872 108 S HN 0.768 nan 8.310 nan 0.000 0.456 109 C N -1.003 118.167 119.300 -0.217 0.000 2.535 109 C HA 0.246 4.706 4.460 -0.000 0.000 0.310 109 C C 1.978 176.794 174.990 -0.291 0.000 1.344 109 C CA -0.336 58.506 59.018 -0.293 0.000 1.831 109 C CB -0.791 26.677 27.740 -0.454 0.000 2.284 109 C HN 0.611 nan 8.230 nan 0.000 0.523 110 H N 0.361 119.386 119.070 -0.076 0.000 2.551 110 H HA 0.162 4.718 4.556 -0.000 0.000 0.271 110 H C 0.935 176.382 175.328 0.198 0.000 0.984 110 H CA 0.556 56.646 56.048 0.070 0.000 1.164 110 H CB 0.230 30.067 29.762 0.125 0.000 1.437 110 H HN 0.458 nan 8.280 nan 0.000 0.550 111 Q N -0.515 119.423 119.800 0.230 0.000 1.409 111 Q HA -0.200 4.140 4.340 -0.000 0.000 0.359 111 Q C 1.001 177.294 176.000 0.488 0.000 0.955 111 Q CA 1.458 57.415 55.803 0.257 0.000 0.718 111 Q CB -1.548 27.289 28.738 0.165 0.000 4.264 111 Q HN 0.587 nan 8.270 nan 0.000 0.586 112 G N 0.297 109.292 108.800 0.324 0.000 2.606 112 G HA2 0.388 4.348 3.960 -0.000 0.000 0.252 112 G HA3 0.388 4.348 3.960 -0.000 0.000 0.252 112 G C -1.704 173.243 174.900 0.078 0.000 1.206 112 G CA -0.186 45.049 45.100 0.226 0.000 0.861 112 G HN 0.488 nan 8.290 nan 0.000 0.561 113 P HA -0.065 nan 4.420 nan 0.000 0.229 113 P C 1.408 178.464 177.300 -0.406 0.000 1.160 113 P CA 0.800 63.330 63.100 -0.950 0.000 0.777 113 P CB 0.225 31.216 31.700 -1.182 0.000 0.814 114 E N 1.425 121.497 120.200 -0.214 0.000 2.331 114 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 114 E C 1.553 178.122 176.600 -0.053 0.000 1.008 114 E CA 1.602 57.935 56.400 -0.111 0.000 0.843 114 E CB -1.180 28.481 29.700 -0.066 0.000 0.761 114 E HN 0.349 nan 8.360 nan 0.000 0.507 115 S N 0.909 116.608 115.700 -0.003 0.000 2.402 115 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 115 S C 1.749 176.356 174.600 0.012 0.000 1.030 115 S CA 1.160 59.399 58.200 0.066 0.000 1.003 115 S CB -0.263 63.069 63.200 0.221 0.000 0.813 115 S HN 0.183 nan 8.310 nan 0.000 0.477 116 M N 1.642 121.208 119.600 -0.058 0.000 2.493 116 M HA 0.455 4.934 4.480 -0.000 0.000 0.244 116 M C 0.784 177.043 176.300 -0.069 0.000 1.182 116 M CA -0.615 54.639 55.300 -0.077 0.000 0.981 116 M CB -1.311 31.223 32.600 -0.109 0.000 1.551 116 M HN 0.382 nan 8.290 nan 0.000 0.476 117 A N 0.493 123.278 122.820 -0.058 0.000 2.587 117 A HA 0.352 4.672 4.320 -0.000 0.000 0.235 117 A C 1.540 179.105 177.584 -0.033 0.000 1.044 117 A CA 1.250 53.259 52.037 -0.046 0.000 0.754 117 A CB -0.457 18.522 19.000 -0.035 0.000 0.968 117 A HN 0.928 nan 8.150 nan 0.000 0.509 118 G N 0.971 109.754 108.800 -0.027 0.000 2.267 118 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 118 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 118 G C 0.911 175.806 174.900 -0.008 0.000 0.998 118 G CA 0.887 45.978 45.100 -0.016 0.000 0.620 118 G HN 1.525 nan 8.290 nan 0.000 0.529 119 L N 1.152 122.366 121.223 -0.015 0.000 2.027 119 L HA 0.229 4.569 4.340 -0.000 0.000 0.206 119 L C 2.744 179.631 176.870 0.028 0.000 1.074 119 L CA 3.030 57.869 54.840 -0.002 0.000 0.745 119 L CB -0.671 41.372 42.059 -0.028 0.000 0.898 119 L HN 0.388 nan 8.230 nan 0.000 0.433 120 R N 0.353 120.868 120.500 0.024 0.000 2.117 120 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 120 R C 2.038 178.362 176.300 0.040 0.000 1.143 120 R CA 1.780 57.904 56.100 0.040 0.000 0.968 120 R CB -0.935 29.382 30.300 0.029 0.000 0.863 120 R HN 0.468 nan 8.270 nan 0.000 0.444 121 A N -0.042 122.794 122.820 0.026 0.000 2.067 121 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 121 A C 1.762 179.366 177.584 0.034 0.000 1.158 121 A CA 1.433 53.486 52.037 0.026 0.000 0.661 121 A CB -0.291 18.717 19.000 0.013 0.000 0.801 121 A HN 0.356 nan 8.150 nan 0.000 0.452 122 V N -4.568 115.369 119.914 0.038 0.000 3.319 122 V HA 0.392 4.512 4.120 -0.000 0.000 0.317 122 V C 0.232 176.360 176.094 0.057 0.000 1.411 122 V CA -0.442 61.883 62.300 0.042 0.000 1.112 122 V CB -0.429 31.413 31.823 0.030 0.000 1.031 122 V HN 0.274 nan 8.190 nan 0.000 0.448 123 M N 1.899 121.539 119.600 0.067 0.000 2.478 123 M HA 0.640 5.120 4.480 -0.000 0.000 0.327 123 M C -2.648 173.692 176.300 0.067 0.000 1.187 123 M CA -2.240 53.106 55.300 0.077 0.000 1.022 123 M CB 1.385 34.044 32.600 0.097 0.000 1.629 123 M HN 0.013 nan 8.290 nan 0.000 0.461 124 P HA 0.385 nan 4.420 nan 0.000 0.272 124 P C -1.076 176.239 177.300 0.024 0.000 1.240 124 P CA -0.307 62.812 63.100 0.032 0.000 0.791 124 P CB 0.528 32.239 31.700 0.019 0.000 0.978 125 R N -1.080 119.411 120.500 -0.014 0.000 2.716 125 R HA 0.611 4.951 4.340 -0.000 0.000 0.271 125 R C -1.352 174.898 176.300 -0.084 0.000 1.028 125 R CA -1.184 54.906 56.100 -0.016 0.000 0.883 125 R CB 0.846 31.168 30.300 0.036 0.000 1.250 125 R HN 0.217 nan 8.270 nan 0.000 0.465 126 V N 0.768 120.635 119.914 -0.079 0.000 2.455 126 V HA 0.218 4.338 4.120 -0.000 0.000 0.273 126 V C -0.253 175.825 176.094 -0.028 0.000 1.045 126 V CA -0.069 62.174 62.300 -0.096 0.000 0.976 126 V CB 0.823 32.602 31.823 -0.073 0.000 0.993 126 V HN 0.847 nan 8.190 nan 0.000 0.475 127 D N 4.139 124.528 120.400 -0.017 0.000 2.455 127 D HA 0.031 4.671 4.640 -0.000 0.000 0.241 127 D C 1.404 177.696 176.300 -0.014 0.000 1.138 127 D CA 0.858 54.883 54.000 0.042 0.000 0.877 127 D CB 1.123 41.981 40.800 0.097 0.000 1.187 127 D HN 0.875 nan 8.370 nan 0.000 0.451 128 E N 2.690 122.823 120.200 -0.111 0.000 2.204 128 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 128 E C 0.779 177.288 176.600 -0.153 0.000 0.989 128 E CA 1.102 57.393 56.400 -0.182 0.000 0.824 128 E CB -0.081 29.438 29.700 -0.301 0.000 0.756 128 E HN 0.589 nan 8.360 nan 0.000 0.477 129 H N 0.652 119.758 119.070 0.059 0.000 2.418 129 H HA 0.060 4.616 4.556 -0.000 0.000 0.300 129 H C 2.288 177.643 175.328 0.046 0.000 1.041 129 H CA 1.907 57.984 56.048 0.049 0.000 1.364 129 H CB 0.024 29.816 29.762 0.051 0.000 1.439 129 H HN 0.433 nan 8.280 nan 0.000 0.540 130 T N -2.743 111.908 114.554 0.162 0.000 3.057 130 T HA 0.219 4.569 4.350 -0.000 0.000 0.254 130 T C 1.792 176.534 174.700 0.070 0.000 1.094 130 T CA 0.758 62.920 62.100 0.104 0.000 1.088 130 T CB -0.008 68.913 68.868 0.088 0.000 0.934 130 T HN 0.485 nan 8.240 nan 0.000 0.497 131 G N 1.674 110.509 108.800 0.058 0.000 2.166 131 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 131 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 131 G C -0.073 174.854 174.900 0.045 0.000 0.986 131 G CA 0.432 45.563 45.100 0.053 0.000 0.683 131 G HN 0.673 nan 8.290 nan 0.000 0.527 132 K N -0.136 120.268 120.400 0.006 0.000 2.143 132 K HA 0.556 4.876 4.320 -0.000 0.000 0.272 132 K C 0.666 177.164 176.600 -0.170 0.000 1.001 132 K CA -0.890 55.374 56.287 -0.039 0.000 0.915 132 K CB 1.551 34.030 32.500 -0.035 0.000 1.047 132 K HN 0.129 nan 8.250 nan 0.000 0.458 133 L N 4.342 125.356 121.223 -0.348 0.000 2.462 133 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 133 L C -0.828 175.861 176.870 -0.301 0.000 1.166 133 L CA 0.514 55.059 54.840 -0.492 0.000 0.880 133 L CB 0.312 41.843 42.059 -0.880 0.000 1.142 133 L HN 0.592 nan 8.230 nan 0.000 0.473 134 M N 7.183 126.606 119.600 -0.294 0.000 2.259 134 M HA 0.406 4.886 4.480 -0.000 0.000 0.304 134 M C -0.151 176.004 176.300 -0.243 0.000 1.019 134 M CA -0.582 54.503 55.300 -0.359 0.000 0.922 134 M CB 1.752 33.894 32.600 -0.764 0.000 1.600 134 M HN 0.446 nan 8.290 nan 0.000 0.433 135 I N -0.092 120.382 120.570 -0.160 0.000 2.934 135 I HA 0.373 4.543 4.170 -0.000 0.000 0.315 135 I C 1.192 177.275 176.117 -0.056 0.000 0.997 135 I CA -0.738 60.523 61.300 -0.064 0.000 1.184 135 I CB 0.879 38.873 38.000 -0.009 0.000 1.400 135 I HN 0.723 nan 8.210 nan 0.000 0.549 136 M N 1.933 121.559 119.600 0.042 0.000 2.149 136 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 136 M C 1.715 178.083 176.300 0.114 0.000 1.064 136 M CA 1.969 57.346 55.300 0.129 0.000 1.102 136 M CB -0.793 31.887 32.600 0.133 0.000 1.369 136 M HN 0.787 nan 8.290 nan 0.000 0.408 137 E N 0.273 120.519 120.200 0.076 0.000 2.118 137 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 137 E C 1.693 178.325 176.600 0.052 0.000 0.992 137 E CA 1.647 58.100 56.400 0.087 0.000 0.804 137 E CB -0.387 29.362 29.700 0.082 0.000 0.741 137 E HN 0.567 nan 8.360 nan 0.000 0.458 138 D N -0.339 120.051 120.400 -0.016 0.000 2.117 138 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 138 D C 1.840 178.118 176.300 -0.037 0.000 0.987 138 D CA 1.094 55.052 54.000 -0.071 0.000 0.829 138 D CB -0.408 40.283 40.800 -0.182 0.000 0.961 138 D HN 0.353 nan 8.370 nan 0.000 0.460 139 Y N 0.877 121.188 120.300 0.017 0.000 2.181 139 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 139 Y C 2.628 178.525 175.900 -0.004 0.000 1.146 139 Y CA 0.285 58.393 58.100 0.013 0.000 1.164 139 Y CB -0.139 38.334 38.460 0.022 0.000 0.982 139 Y HN -0.179 nan 8.280 nan 0.000 0.515 140 V N 0.279 120.289 119.914 0.159 0.000 2.295 140 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 140 V C 1.830 177.869 176.094 -0.093 0.000 1.049 140 V CA 1.952 64.280 62.300 0.047 0.000 1.024 140 V CB -0.549 31.336 31.823 0.103 0.000 0.648 140 V HN 0.456 nan 8.190 nan 0.000 0.447 141 N N 0.106 118.770 118.700 -0.059 0.000 2.381 141 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 141 N C 1.792 177.248 175.510 -0.090 0.000 1.025 141 N CA 1.332 54.310 53.050 -0.120 0.000 0.888 141 N CB -0.238 38.225 38.487 -0.040 0.000 0.965 141 N HN 0.496 nan 8.380 nan 0.000 0.438 142 A N 0.048 122.855 122.820 -0.022 0.000 1.898 142 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 142 A C 2.597 180.169 177.584 -0.021 0.000 1.181 142 A CA 1.107 53.146 52.037 0.004 0.000 0.620 142 A CB -0.846 18.198 19.000 0.074 0.000 0.819 142 A HN 0.411 nan 8.150 nan 0.000 0.442 143 C N -1.429 117.853 119.300 -0.030 0.000 2.466 143 C HA 0.001 4.461 4.460 -0.000 0.000 0.278 143 C C 2.743 177.645 174.990 -0.148 0.000 1.288 143 C CA 0.830 59.813 59.018 -0.059 0.000 1.722 143 C CB -1.068 26.663 27.740 -0.016 0.000 2.017 143 C HN 0.452 nan 8.230 nan 0.000 0.488 144 V N 1.723 121.480 119.914 -0.262 0.000 2.287 144 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 144 V C 2.670 178.632 176.094 -0.220 0.000 1.053 144 V CA 2.740 64.813 62.300 -0.378 0.000 1.027 144 V CB -1.234 30.133 31.823 -0.760 0.000 0.646 144 V HN 0.819 nan 8.190 nan 0.000 0.447 145 T N -1.889 112.571 114.554 -0.156 0.000 2.866 145 T HA -0.066 4.284 4.350 -0.000 0.000 0.250 145 T C 1.702 176.366 174.700 -0.061 0.000 1.033 145 T CA 1.109 63.155 62.100 -0.089 0.000 1.145 145 T CB -0.353 68.478 68.868 -0.061 0.000 0.866 145 T HN 0.498 nan 8.240 nan 0.000 0.434 146 E N 1.087 121.256 120.200 -0.051 0.000 2.106 146 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 146 E C 2.459 179.033 176.600 -0.043 0.000 0.984 146 E CA 0.804 57.183 56.400 -0.035 0.000 0.806 146 E CB 0.021 29.709 29.700 -0.020 0.000 0.750 146 E HN 0.472 nan 8.360 nan 0.000 0.458 147 R N -0.865 119.601 120.500 -0.058 0.000 2.344 147 R HA 0.275 4.615 4.340 -0.000 0.000 0.209 147 R C 1.507 177.763 176.300 -0.074 0.000 0.886 147 R CA 0.186 56.247 56.100 -0.064 0.000 1.040 147 R CB 0.443 30.703 30.300 -0.068 0.000 1.114 147 R HN 0.119 nan 8.270 nan 0.000 0.547 148 M N -0.414 119.135 119.600 -0.085 0.000 2.313 148 M HA 0.262 4.742 4.480 -0.000 0.000 0.273 148 M C 0.638 176.905 176.300 -0.055 0.000 1.049 148 M CA 0.178 55.432 55.300 -0.077 0.000 1.004 148 M CB 1.466 34.005 32.600 -0.102 0.000 1.461 148 M HN 0.290 nan 8.290 nan 0.000 0.514 149 G N 2.226 110.995 108.800 -0.052 0.000 2.233 149 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.270 149 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.270 149 G C -0.062 174.824 174.900 -0.024 0.000 1.011 149 G CA 0.304 45.384 45.100 -0.033 0.000 0.762 149 G HN 0.429 nan 8.290 nan 0.000 0.511 150 L N -0.648 120.551 121.223 -0.039 0.000 2.358 150 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 150 L C 0.960 177.823 176.870 -0.011 0.000 1.032 150 L CA -1.042 53.791 54.840 -0.013 0.000 0.805 150 L CB 1.156 43.210 42.059 -0.008 0.000 1.253 150 L HN 0.281 nan 8.230 nan 0.000 0.452 151 E N 1.973 122.194 120.200 0.035 0.000 2.413 151 E HA 0.013 4.363 4.350 -0.000 0.000 0.263 151 E C -0.417 176.219 176.600 0.059 0.000 1.015 151 E CA -0.494 55.936 56.400 0.050 0.000 0.916 151 E CB 0.793 30.538 29.700 0.075 0.000 0.947 151 E HN 0.467 nan 8.360 nan 0.000 0.440 152 K N 3.715 124.141 120.400 0.044 0.000 2.485 152 K HA -0.040 4.280 4.320 -0.000 0.000 0.277 152 K C -0.892 175.829 176.600 0.201 0.000 0.990 152 K CA -0.238 56.074 56.287 0.042 0.000 0.994 152 K CB 0.433 32.957 32.500 0.041 0.000 0.906 152 K HN 0.290 nan 8.250 nan 0.000 0.488 153 W N 2.186 123.503 121.300 0.028 0.000 2.238 153 W HA 0.250 4.910 4.660 -0.000 0.000 0.321 153 W C 0.898 177.433 176.519 0.026 0.000 1.293 153 W CA -0.598 56.763 57.345 0.028 0.000 1.204 153 W CB 0.284 29.765 29.460 0.034 0.000 1.167 153 W HN 0.865 nan 8.180 nan 0.000 0.553 154 G N 1.701 110.636 108.800 0.224 0.000 2.391 154 G HA2 0.199 4.159 3.960 -0.000 0.000 0.234 154 G HA3 0.199 4.159 3.960 -0.000 0.000 0.234 154 G C 0.900 175.883 174.900 0.139 0.000 1.284 154 G CA 0.009 45.188 45.100 0.131 0.000 0.873 154 G HN 0.626 nan 8.290 nan 0.000 0.549 155 V N 0.104 120.086 119.914 0.114 0.000 2.759 155 V HA -0.043 4.077 4.120 -0.000 0.000 0.256 155 V C 2.008 178.146 176.094 0.074 0.000 1.080 155 V CA 2.050 64.415 62.300 0.109 0.000 1.101 155 V CB -0.914 30.969 31.823 0.101 0.000 0.698 155 V HN 0.862 nan 8.190 nan 0.000 0.477 156 T N -1.402 113.173 114.554 0.035 0.000 3.174 156 T HA 0.317 4.667 4.350 -0.000 0.000 0.269 156 T C 0.665 175.323 174.700 -0.071 0.000 1.017 156 T CA 0.329 62.408 62.100 -0.035 0.000 0.899 156 T CB -0.475 68.335 68.868 -0.096 0.000 1.077 156 T HN 0.791 nan 8.240 nan 0.000 0.552 157 S N 0.802 116.478 115.700 -0.040 0.000 2.584 157 S HA 0.135 4.605 4.470 -0.000 0.000 0.270 157 S C 0.711 175.230 174.600 -0.135 0.000 1.346 157 S CA -0.401 57.744 58.200 -0.092 0.000 1.018 157 S CB 0.674 63.812 63.200 -0.104 0.000 0.899 157 S HN 0.157 nan 8.310 nan 0.000 0.542 158 D N 1.527 121.828 120.400 -0.164 0.000 2.123 158 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 158 D C 1.663 177.840 176.300 -0.205 0.000 0.992 158 D CA 1.271 55.178 54.000 -0.156 0.000 0.833 158 D CB -0.528 40.202 40.800 -0.117 0.000 0.954 158 D HN 0.575 nan 8.370 nan 0.000 0.455 159 N N 0.289 118.747 118.700 -0.404 0.000 2.061 159 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 159 N C 1.757 177.025 175.510 -0.403 0.000 1.030 159 N CA 0.810 53.434 53.050 -0.709 0.000 0.856 159 N CB -0.369 37.068 38.487 -1.749 0.000 1.023 159 N HN 0.184 nan 8.380 nan 0.000 0.424 160 M N 1.407 120.912 119.600 -0.158 0.000 2.099 160 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 160 M C 1.538 177.902 176.300 0.107 0.000 1.067 160 M CA 1.559 56.966 55.300 0.179 0.000 1.124 160 M CB -0.049 32.682 32.600 0.218 0.000 1.353 160 M HN -0.032 nan 8.290 nan 0.000 0.410 161 K N -0.208 120.203 120.400 0.018 0.000 2.097 161 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 161 K C 1.556 178.185 176.600 0.048 0.000 1.050 161 K CA 1.484 57.779 56.287 0.014 0.000 0.938 161 K CB -0.440 32.022 32.500 -0.063 0.000 0.718 161 K HN 0.378 nan 8.250 nan 0.000 0.442 162 D N 0.909 121.340 120.400 0.051 0.000 2.144 162 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 162 D C 1.836 178.212 176.300 0.127 0.000 0.984 162 D CA 1.139 55.205 54.000 0.110 0.000 0.834 162 D CB -0.095 40.767 40.800 0.105 0.000 0.955 162 D HN 0.045 nan 8.370 nan 0.000 0.465 163 M N 0.340 120.036 119.600 0.161 0.000 2.132 163 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 163 M C 1.900 178.306 176.300 0.176 0.000 1.065 163 M CA 1.050 56.492 55.300 0.236 0.000 1.122 163 M CB -0.273 32.570 32.600 0.405 0.000 1.365 163 M HN -0.079 nan 8.290 nan 0.000 0.411 164 L N -1.145 120.172 121.223 0.155 0.000 2.083 164 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 164 L C 2.241 179.163 176.870 0.088 0.000 1.083 164 L CA 1.304 56.216 54.840 0.120 0.000 0.752 164 L CB -1.021 41.104 42.059 0.111 0.000 0.899 164 L HN 0.318 nan 8.230 nan 0.000 0.433 165 S N 0.280 116.031 115.700 0.086 0.000 2.356 165 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 165 S C 1.847 176.469 174.600 0.036 0.000 1.032 165 S CA 1.220 59.461 58.200 0.070 0.000 1.005 165 S CB -0.345 62.914 63.200 0.099 0.000 0.867 165 S HN 0.263 nan 8.310 nan 0.000 0.449 166 L N 1.932 123.174 121.223 0.031 0.000 2.012 166 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 166 L C 1.939 178.762 176.870 -0.078 0.000 1.073 166 L CA 1.650 56.469 54.840 -0.035 0.000 0.748 166 L CB -0.545 41.490 42.059 -0.041 0.000 0.891 166 L HN 0.287 nan 8.230 nan 0.000 0.431 167 I N -1.378 119.171 120.570 -0.035 0.000 2.252 167 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 167 I C 2.647 178.745 176.117 -0.032 0.000 1.102 167 I CA 1.382 62.652 61.300 -0.051 0.000 1.385 167 I CB -0.485 37.525 38.000 0.016 0.000 1.064 167 I HN 0.320 nan 8.210 nan 0.000 0.414 168 S N 0.910 116.612 115.700 0.003 0.000 2.383 168 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 168 S C 2.078 176.670 174.600 -0.014 0.000 1.030 168 S CA 1.142 59.348 58.200 0.010 0.000 1.002 168 S CB -0.284 62.937 63.200 0.034 0.000 0.829 168 S HN 0.384 nan 8.310 nan 0.000 0.467 169 L N 1.245 122.450 121.223 -0.030 0.000 2.191 169 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 169 L C 1.857 178.692 176.870 -0.059 0.000 1.103 169 L CA 1.223 56.036 54.840 -0.045 0.000 0.769 169 L CB -0.437 41.589 42.059 -0.054 0.000 0.908 169 L HN 0.435 nan 8.230 nan 0.000 0.438 170 Q N -1.227 118.529 119.800 -0.074 0.000 2.515 170 Q HA -0.006 4.334 4.340 -0.000 0.000 0.212 170 Q C 1.409 177.376 176.000 -0.053 0.000 0.970 170 Q CA 0.481 56.236 55.803 -0.080 0.000 0.941 170 Q CB 0.152 28.822 28.738 -0.114 0.000 0.998 170 Q HN 0.353 nan 8.270 nan 0.000 0.518 171 S N 0.081 115.758 115.700 -0.038 0.000 2.650 171 S HA 0.140 4.610 4.470 -0.000 0.000 0.240 171 S C 0.487 175.071 174.600 -0.026 0.000 1.007 171 S CA -0.527 57.658 58.200 -0.026 0.000 0.984 171 S CB 0.745 63.938 63.200 -0.012 0.000 0.910 171 S HN 0.261 nan 8.310 nan 0.000 0.509 172 R N 1.367 121.847 120.500 -0.033 0.000 2.538 172 R HA 0.325 4.665 4.340 -0.000 0.000 0.282 172 R C 1.321 177.597 176.300 -0.041 0.000 1.009 172 R CA 1.497 57.575 56.100 -0.038 0.000 1.063 172 R CB -0.179 30.094 30.300 -0.044 0.000 0.945 172 R HN 0.309 nan 8.270 nan 0.000 0.414 173 G N 3.334 112.107 108.800 -0.046 0.000 2.225 173 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 173 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 173 G C 0.183 175.062 174.900 -0.035 0.000 0.988 173 G CA 0.308 45.379 45.100 -0.048 0.000 0.625 173 G HN 0.538 nan 8.290 nan 0.000 0.527 174 M N 1.319 120.903 119.600 -0.027 0.000 2.241 174 M HA 0.581 5.061 4.480 -0.000 0.000 0.335 174 M C 0.922 177.215 176.300 -0.013 0.000 1.122 174 M CA 0.179 55.468 55.300 -0.018 0.000 1.164 174 M CB 1.196 33.788 32.600 -0.014 0.000 1.459 174 M HN 0.453 nan 8.290 nan 0.000 0.461 175 A N 2.290 125.104 122.820 -0.009 0.000 2.450 175 A HA 0.383 4.703 4.320 -0.000 0.000 0.255 175 A C -0.052 177.536 177.584 0.007 0.000 1.096 175 A CA -0.615 51.420 52.037 -0.004 0.000 0.778 175 A CB 0.009 19.007 19.000 -0.004 0.000 1.031 175 A HN 0.653 nan 8.150 nan 0.000 0.494 176 V N 3.133 123.056 119.914 0.014 0.000 2.557 176 V HA 0.001 4.120 4.120 -0.000 0.000 0.301 176 V C 0.574 176.686 176.094 0.031 0.000 1.026 176 V CA 0.983 63.300 62.300 0.028 0.000 1.137 176 V CB 0.076 31.922 31.823 0.039 0.000 0.917 176 V HN 0.924 nan 8.190 nan 0.000 0.484 177 N N 4.542 123.262 118.700 0.034 0.000 2.697 177 N HA 0.195 4.935 4.740 -0.000 0.000 0.253 177 N C -1.129 174.403 175.510 0.036 0.000 1.604 177 N CA -0.236 52.833 53.050 0.031 0.000 0.772 177 N CB 1.162 39.660 38.487 0.018 0.000 1.267 177 N HN 0.318 nan 8.380 nan 0.000 0.510 178 V N 2.031 121.977 119.914 0.053 0.000 2.432 178 V HA 0.260 4.380 4.120 -0.000 0.000 0.271 178 V C 0.789 176.903 176.094 0.033 0.000 1.046 178 V CA -0.691 61.644 62.300 0.057 0.000 0.945 178 V CB 0.938 32.815 31.823 0.090 0.000 0.992 178 V HN 0.340 nan 8.190 nan 0.000 0.471 179 K N 4.849 125.255 120.400 0.011 0.000 2.416 179 K HA 0.207 4.526 4.320 -0.000 0.000 0.283 179 K C 0.801 177.359 176.600 -0.071 0.000 1.037 179 K CA -0.009 56.260 56.287 -0.029 0.000 0.995 179 K CB 0.391 32.881 32.500 -0.018 0.000 0.938 179 K HN 0.805 nan 8.250 nan 0.000 0.475 180 I N -0.160 120.289 120.570 -0.201 0.000 4.240 180 I HA 0.194 4.364 4.170 -0.000 0.000 0.331 180 I C -0.274 175.586 176.117 -0.427 0.000 1.381 180 I CA -0.656 60.372 61.300 -0.453 0.000 1.136 180 I CB 0.265 37.648 38.000 -1.028 0.000 1.137 180 I HN 0.434 nan 8.210 nan 0.000 0.411 181 D N 1.178 121.432 120.400 -0.243 0.000 2.569 181 D HA 0.634 5.274 4.640 -0.000 0.000 0.266 181 D C 0.856 177.114 176.300 -0.071 0.000 1.164 181 D CA 0.300 54.199 54.000 -0.169 0.000 1.071 181 D CB 0.658 41.370 40.800 -0.145 0.000 1.183 181 D HN 0.199 nan 8.370 nan 0.000 0.613 182 G N -0.165 108.609 108.800 -0.043 0.000 2.566 182 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.280 182 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.280 182 G C -1.629 173.286 174.900 0.026 0.000 1.225 182 G CA 0.257 45.352 45.100 -0.008 0.000 0.966 182 G HN 0.592 nan 8.290 nan 0.000 0.560 183 P HA 0.151 nan 4.420 nan 0.000 0.225 183 P C 1.900 179.325 177.300 0.209 0.000 1.148 183 P CA 2.503 65.668 63.100 0.108 0.000 0.779 183 P CB -0.238 31.521 31.700 0.097 0.000 0.780 184 A N 0.078 122.994 122.820 0.158 0.000 2.014 184 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 184 A C 2.271 180.017 177.584 0.269 0.000 1.163 184 A CA 1.354 53.530 52.037 0.232 0.000 0.652 184 A CB -1.345 17.718 19.000 0.104 0.000 0.808 184 A HN 0.177 nan 8.150 nan 0.000 0.449 185 A N 0.912 123.810 122.820 0.131 0.000 1.903 185 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 185 A C 0.233 177.943 177.584 0.209 0.000 1.191 185 A CA 2.145 54.252 52.037 0.117 0.000 0.638 185 A CB -1.703 17.306 19.000 0.016 0.000 0.823 185 A HN 0.480 nan 8.150 nan 0.000 0.451 186 P HA -0.093 nan 4.420 nan 0.000 0.217 186 P C 0.901 178.210 177.300 0.014 0.000 1.151 186 P CA 1.048 64.149 63.100 0.002 0.000 0.828 186 P CB -0.215 31.382 31.700 -0.172 0.000 0.788 187 Y N -2.464 117.916 120.300 0.132 0.000 2.200 187 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 187 Y C 2.575 178.607 175.900 0.220 0.000 1.137 187 Y CA 0.833 59.019 58.100 0.144 0.000 1.163 187 Y CB -1.117 37.414 38.460 0.118 0.000 0.988 187 Y HN -0.011 nan 8.280 nan 0.000 0.518 188 W N 1.529 122.959 121.300 0.216 0.000 2.381 188 W HA -0.144 4.516 4.660 -0.000 0.000 0.301 188 W C 1.979 178.541 176.519 0.071 0.000 1.205 188 W CA 1.611 59.047 57.345 0.153 0.000 1.285 188 W CB 0.023 29.538 29.460 0.091 0.000 1.133 188 W HN -0.081 nan 8.180 nan 0.000 0.521 189 E N -0.900 119.460 120.200 0.267 0.000 2.150 189 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 189 E C 1.702 178.257 176.600 -0.075 0.000 0.985 189 E CA 1.513 57.935 56.400 0.038 0.000 0.814 189 E CB -0.664 29.122 29.700 0.144 0.000 0.752 189 E HN 0.468 nan 8.360 nan 0.000 0.466 190 H N -0.046 118.984 119.070 -0.067 0.000 2.363 190 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 190 H C 2.030 177.282 175.328 -0.126 0.000 1.074 190 H CA 1.815 57.823 56.048 -0.068 0.000 1.354 190 H CB -0.262 29.494 29.762 -0.010 0.000 1.397 190 H HN 0.195 nan 8.280 nan 0.000 0.516 191 G N 0.153 108.901 108.800 -0.087 0.000 2.408 191 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 191 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 191 G C 1.667 176.228 174.900 -0.565 0.000 1.150 191 G CA 0.658 45.641 45.100 -0.195 0.000 0.776 191 G HN 0.402 nan 8.290 nan 0.000 0.542 192 K N 0.581 120.363 120.400 -1.031 0.000 2.026 192 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 192 K C 2.280 178.563 176.600 -0.529 0.000 1.048 192 K CA 1.624 57.018 56.287 -1.489 0.000 0.929 192 K CB -0.251 31.418 32.500 -1.385 0.000 0.713 192 K HN 0.422 nan 8.250 nan 0.000 0.439 193 E N 0.597 120.580 120.200 -0.362 0.000 2.085 193 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 193 E C 2.038 178.549 176.600 -0.149 0.000 0.994 193 E CA 1.456 57.735 56.400 -0.201 0.000 0.801 193 E CB -0.107 29.461 29.700 -0.219 0.000 0.743 193 E HN 0.393 nan 8.360 nan 0.000 0.453 194 I N 0.140 120.603 120.570 -0.179 0.000 2.226 194 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 194 I C 2.304 178.403 176.117 -0.030 0.000 1.100 194 I CA 1.144 62.417 61.300 -0.044 0.000 1.374 194 I CB -0.357 37.593 38.000 -0.083 0.000 1.057 194 I HN 0.226 nan 8.210 nan 0.000 0.413 195 Y N 0.328 120.480 120.300 -0.247 0.000 2.256 195 Y HA -0.287 4.263 4.550 -0.000 0.000 0.288 195 Y C 1.670 177.315 175.900 -0.425 0.000 1.155 195 Y CA 1.754 59.664 58.100 -0.317 0.000 1.203 195 Y CB -0.124 38.122 38.460 -0.356 0.000 0.980 195 Y HN 0.156 nan 8.280 nan 0.000 0.530 196 Y N -1.238 119.024 120.300 -0.064 0.000 2.485 196 Y HA 0.198 4.748 4.550 -0.000 0.000 0.260 196 Y C 0.646 176.432 175.900 -0.189 0.000 1.173 196 Y CA -0.197 57.847 58.100 -0.094 0.000 1.252 196 Y CB 0.129 38.556 38.460 -0.054 0.000 1.123 196 Y HN -0.270 nan 8.280 nan 0.000 0.524 197 T N 2.228 116.664 114.554 -0.196 0.000 2.832 197 T HA 0.250 4.600 4.350 -0.000 0.000 0.296 197 T C 0.271 174.615 174.700 -0.593 0.000 0.968 197 T CA -0.525 61.304 62.100 -0.451 0.000 1.107 197 T CB 0.376 68.828 68.868 -0.692 0.000 0.916 197 T HN 0.130 nan 8.240 nan 0.000 0.517 198 R N 3.297 123.547 120.500 -0.416 0.000 2.287 198 R HA 0.266 4.606 4.340 -0.000 0.000 0.327 198 R C -0.632 175.532 176.300 -0.225 0.000 1.109 198 R CA -0.296 55.656 56.100 -0.248 0.000 1.013 198 R CB 0.315 30.539 30.300 -0.126 0.000 1.126 198 R HN 0.640 nan 8.270 nan 0.000 0.503 199 Y N 0.990 121.284 120.300 -0.011 0.000 2.316 199 Y HA 0.385 4.935 4.550 -0.000 0.000 0.324 199 Y C 1.523 177.419 175.900 -0.008 0.000 1.267 199 Y CA 0.572 58.674 58.100 0.002 0.000 1.311 199 Y CB 1.296 39.776 38.460 0.034 0.000 1.267 199 Y HN 0.794 nan 8.280 nan 0.000 0.516 200 G N 1.117 110.027 108.800 0.184 0.000 2.828 200 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.463 200 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.463 200 G C 0.300 175.228 174.900 0.046 0.000 1.394 200 G CA 0.178 45.331 45.100 0.088 0.000 0.862 200 G HN 0.727 nan 8.290 nan 0.000 0.540 201 Q N -0.896 118.920 119.800 0.026 0.000 2.224 201 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 201 Q C 2.579 178.585 176.000 0.011 0.000 0.970 201 Q CA 1.498 57.309 55.803 0.013 0.000 0.865 201 Q CB -0.183 28.559 28.738 0.007 0.000 0.922 201 Q HN 0.610 nan 8.270 nan 0.000 0.445 202 L N 0.389 121.621 121.223 0.015 0.000 2.395 202 L HA -0.004 4.336 4.340 -0.000 0.000 0.218 202 L C -0.009 176.863 176.870 0.005 0.000 1.130 202 L CA 0.434 55.279 54.840 0.008 0.000 0.826 202 L CB -0.233 41.831 42.059 0.008 0.000 0.941 202 L HN 0.263 nan 8.230 nan 0.000 0.451 203 E N 0.734 120.941 120.200 0.011 0.000 2.230 203 E HA -0.211 4.139 4.350 -0.000 0.000 0.206 203 E C -0.372 176.217 176.600 -0.017 0.000 1.309 203 E CA 0.351 56.748 56.400 -0.005 0.000 0.697 203 E CB -1.209 28.482 29.700 -0.015 0.000 1.146 203 E HN 0.455 nan 8.360 nan 0.000 0.363 204 M N 0.694 120.291 119.600 -0.005 0.000 2.395 204 M HA 0.326 4.806 4.480 -0.000 0.000 0.307 204 M C 0.174 176.453 176.300 -0.034 0.000 1.091 204 M CA -0.637 54.647 55.300 -0.026 0.000 0.919 204 M CB 2.157 34.743 32.600 -0.024 0.000 1.662 204 M HN 0.175 nan 8.290 nan 0.000 0.440 205 S N 0.260 115.904 115.700 -0.092 0.000 2.722 205 S HA 0.369 4.839 4.470 -0.000 0.000 0.292 205 S C 0.881 175.336 174.600 -0.243 0.000 1.135 205 S CA -0.915 57.190 58.200 -0.158 0.000 1.003 205 S CB 1.241 64.324 63.200 -0.196 0.000 1.067 205 S HN 0.900 nan 8.310 nan 0.000 0.546 206 C N 0.751 119.787 119.300 -0.439 0.000 2.413 206 C HA -0.006 4.454 4.460 -0.000 0.000 0.276 206 C C 3.176 177.847 174.990 -0.530 0.000 1.248 206 C CA 1.100 59.750 59.018 -0.613 0.000 1.742 206 C CB -2.155 24.775 27.740 -1.350 0.000 2.017 206 C HN 0.983 nan 8.230 nan 0.000 0.481 207 A N 1.552 124.009 122.820 -0.605 0.000 1.933 207 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 207 A C 1.943 179.494 177.584 -0.055 0.000 1.175 207 A CA 1.869 53.796 52.037 -0.184 0.000 0.628 207 A CB -0.638 18.272 19.000 -0.150 0.000 0.814 207 A HN 0.652 nan 8.150 nan 0.000 0.444 208 N N -0.065 118.578 118.700 -0.095 0.000 2.094 208 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 208 N C 1.696 177.159 175.510 -0.078 0.000 1.023 208 N CA 1.885 54.901 53.050 -0.057 0.000 0.857 208 N CB -0.666 37.781 38.487 -0.067 0.000 1.013 208 N HN 0.582 nan 8.380 nan 0.000 0.426 209 C N -0.737 118.463 119.300 -0.167 0.000 2.568 209 C HA 0.101 4.561 4.460 -0.000 0.000 0.284 209 C C 2.303 177.146 174.990 -0.246 0.000 1.338 209 C CA -0.026 58.832 59.018 -0.267 0.000 1.724 209 C CB -0.877 26.587 27.740 -0.461 0.000 2.131 209 C HN 0.511 nan 8.230 nan 0.000 0.513 210 H N 0.021 119.094 119.070 0.006 0.000 2.544 210 H HA 0.055 4.611 4.556 -0.000 0.000 0.269 210 H C 2.000 177.453 175.328 0.208 0.000 0.970 210 H CA 1.025 57.111 56.048 0.064 0.000 1.219 210 H CB 0.123 29.944 29.762 0.098 0.000 1.421 210 H HN 0.649 nan 8.280 nan 0.000 0.555 211 E N 0.365 120.755 120.200 0.317 0.000 2.152 211 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 211 E C 0.939 177.684 176.600 0.242 0.000 0.934 211 E CA 0.117 56.734 56.400 0.362 0.000 0.869 211 E CB 0.585 30.442 29.700 0.261 0.000 0.842 211 E HN 0.111 nan 8.360 nan 0.000 0.472 212 D N 0.395 120.878 120.400 0.139 0.000 2.277 212 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 212 D C 0.776 177.132 176.300 0.094 0.000 0.962 212 D CA 0.673 54.733 54.000 0.101 0.000 0.865 212 D CB 0.116 40.952 40.800 0.060 0.000 0.939 212 D HN 0.121 nan 8.370 nan 0.000 0.510 213 N N -0.006 118.740 118.700 0.077 0.000 2.194 213 N HA 0.169 4.909 4.740 -0.000 0.000 0.231 213 N C -0.274 175.265 175.510 0.049 0.000 1.247 213 N CA -0.101 52.980 53.050 0.051 0.000 0.884 213 N CB 1.492 39.982 38.487 0.004 0.000 1.146 213 N HN -0.058 nan 8.380 nan 0.000 0.516 214 A N 0.202 123.070 122.820 0.080 0.000 2.566 214 A HA 0.394 4.714 4.320 -0.000 0.000 0.245 214 A C 1.460 179.098 177.584 0.089 0.000 1.056 214 A CA 1.325 53.367 52.037 0.007 0.000 0.757 214 A CB -0.294 18.741 19.000 0.059 0.000 0.979 214 A HN 0.482 nan 8.150 nan 0.000 0.508 215 G N 2.348 111.202 108.800 0.090 0.000 2.234 215 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 215 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 215 G C 0.278 175.378 174.900 0.333 0.000 0.997 215 G CA 0.214 45.509 45.100 0.325 0.000 0.623 215 G HN 0.829 nan 8.290 nan 0.000 0.514 216 N N 0.709 119.524 118.700 0.193 0.000 2.445 216 N HA 0.610 5.350 4.740 -0.000 0.000 0.264 216 N C 0.580 176.186 175.510 0.160 0.000 1.227 216 N CA -0.087 53.049 53.050 0.142 0.000 0.963 216 N CB 0.338 38.870 38.487 0.075 0.000 1.188 216 N HN 0.113 nan 8.380 nan 0.000 0.491 217 M N 1.370 121.019 119.600 0.082 0.000 2.144 217 M HA 0.350 4.830 4.480 -0.000 0.000 0.356 217 M C -0.060 176.253 176.300 0.022 0.000 1.217 217 M CA -0.334 54.994 55.300 0.048 0.000 1.087 217 M CB 0.205 32.801 32.600 -0.006 0.000 1.609 217 M HN 0.411 nan 8.290 nan 0.000 0.467 218 I N 4.202 124.780 120.570 0.014 0.000 2.359 218 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 218 I C 0.737 176.849 176.117 -0.008 0.000 1.018 218 I CA 0.032 61.329 61.300 -0.005 0.000 1.173 218 I CB 0.177 38.165 38.000 -0.021 0.000 1.326 218 I HN 0.812 nan 8.210 nan 0.000 0.462 219 R N 4.851 125.345 120.500 -0.010 0.000 3.707 219 R HA -0.341 3.999 4.340 -0.000 0.000 0.504 219 R C 1.046 177.333 176.300 -0.021 0.000 0.241 219 R CA 2.377 58.468 56.100 -0.014 0.000 1.576 219 R CB -1.470 28.823 30.300 -0.012 0.000 0.924 219 R HN 0.756 nan 8.270 nan 0.000 0.597 220 A N 0.505 123.307 122.820 -0.031 0.000 2.238 220 A HA 0.142 4.462 4.320 -0.000 0.000 0.208 220 A C -0.411 177.138 177.584 -0.059 0.000 1.177 220 A CA 0.906 52.913 52.037 -0.050 0.000 0.804 220 A CB -0.199 18.763 19.000 -0.063 0.000 0.823 220 A HN 0.409 nan 8.150 nan 0.000 0.482 221 D N -0.108 120.274 120.400 -0.031 0.000 2.198 221 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 221 D C -0.719 175.628 176.300 0.079 0.000 1.079 221 D CA -0.049 53.949 54.000 -0.003 0.000 0.854 221 D CB 0.563 41.362 40.800 -0.000 0.000 1.148 221 D HN 0.478 nan 8.370 nan 0.000 0.456 222 H N 2.783 121.847 119.070 -0.011 0.000 2.864 222 H HA 0.219 4.775 4.556 -0.000 0.000 0.281 222 H C -0.025 175.303 175.328 0.000 0.000 1.093 222 H CA -0.703 55.364 56.048 0.033 0.000 1.453 222 H CB 0.582 30.399 29.762 0.091 0.000 1.462 222 H HN 0.217 nan 8.280 nan 0.000 0.480 223 L N 5.246 126.484 121.223 0.025 0.000 2.360 223 L HA 0.030 4.370 4.340 -0.000 0.000 0.276 223 L C 0.852 177.339 176.870 -0.639 0.000 1.121 223 L CA -0.160 54.578 54.840 -0.169 0.000 0.845 223 L CB 0.909 42.905 42.059 -0.105 0.000 1.143 223 L HN 0.659 nan 8.230 nan 0.000 0.452 224 S N 2.140 117.431 115.700 -0.681 0.000 2.694 224 S HA 0.196 4.666 4.470 -0.000 0.000 0.278 224 S C 0.537 174.858 174.600 -0.465 0.000 1.152 224 S CA -0.679 56.750 58.200 -1.286 0.000 1.010 224 S CB 0.939 63.748 63.200 -0.653 0.000 1.104 224 S HN 0.660 nan 8.310 nan 0.000 0.547 225 Q N -0.062 119.522 119.800 -0.360 0.000 2.482 225 Q HA 0.219 4.559 4.340 -0.000 0.000 0.209 225 Q C 0.987 176.925 176.000 -0.104 0.000 0.961 225 Q CA 0.350 56.109 55.803 -0.072 0.000 0.945 225 Q CB -0.476 28.181 28.738 -0.135 0.000 1.012 225 Q HN 1.132 nan 8.270 nan 0.000 0.515 226 G N 1.634 110.208 108.800 -0.376 0.000 2.314 226 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 226 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 226 G C -0.203 174.613 174.900 -0.141 0.000 1.059 226 G CA -0.076 44.648 45.100 -0.627 0.000 0.982 226 G HN 0.187 nan 8.290 nan 0.000 0.505 227 Q N -0.799 118.994 119.800 -0.012 0.000 2.306 227 Q HA 0.528 4.868 4.340 -0.000 0.000 0.241 227 Q C 1.681 177.780 176.000 0.166 0.000 0.948 227 Q CA 0.004 55.851 55.803 0.073 0.000 0.886 227 Q CB 1.146 29.938 28.738 0.090 0.000 1.227 227 Q HN 0.927 nan 8.270 nan 0.000 0.457 228 I N -1.590 119.075 120.570 0.158 0.000 3.936 228 I HA 0.142 4.312 4.170 -0.000 0.000 0.330 228 I C 0.856 177.127 176.117 0.256 0.000 1.509 228 I CA -0.213 61.232 61.300 0.241 0.000 1.126 228 I CB -0.129 37.844 38.000 -0.045 0.000 1.115 228 I HN 0.494 nan 8.210 nan 0.000 0.424 229 N N 1.437 120.244 118.700 0.178 0.000 2.453 229 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 229 N C 1.669 177.251 175.510 0.120 0.000 1.041 229 N CA 1.199 54.323 53.050 0.124 0.000 0.900 229 N CB -0.229 38.307 38.487 0.082 0.000 0.961 229 N HN 0.404 nan 8.380 nan 0.000 0.443 230 G N -1.518 107.375 108.800 0.155 0.000 3.088 230 G HA2 0.144 4.104 3.960 -0.000 0.000 0.217 230 G HA3 0.144 4.104 3.960 -0.000 0.000 0.217 230 G C -0.237 174.658 174.900 -0.008 0.000 1.159 230 G CA -0.473 44.657 45.100 0.050 0.000 0.760 230 G HN 0.150 nan 8.290 nan 0.000 0.550 231 F N 1.094 121.048 119.950 0.005 0.000 2.382 231 F HA 0.400 4.927 4.527 -0.000 0.000 0.331 231 F C -1.793 174.006 175.800 -0.001 0.000 1.121 231 F CA -2.411 55.584 58.000 -0.009 0.000 1.183 231 F CB 1.173 40.145 39.000 -0.047 0.000 1.207 231 F HN -0.152 nan 8.300 nan 0.000 0.555 232 P HA 0.158 nan 4.420 nan 0.000 0.272 232 P C -0.925 176.322 177.300 -0.088 0.000 1.223 232 P CA -0.159 63.014 63.100 0.122 0.000 0.784 232 P CB 0.622 32.377 31.700 0.091 0.000 0.923 233 T N 1.965 116.365 114.554 -0.257 0.000 2.824 233 T HA 0.269 4.619 4.350 -0.000 0.000 0.282 233 T C -1.099 173.515 174.700 -0.143 0.000 0.993 233 T CA -0.232 61.655 62.100 -0.355 0.000 0.967 233 T CB 0.415 68.734 68.868 -0.915 0.000 0.960 233 T HN 0.185 nan 8.240 nan 0.000 0.441 234 Y N 3.644 123.852 120.300 -0.153 0.000 2.404 234 Y HA 0.372 4.922 4.550 -0.000 0.000 0.344 234 Y C 0.528 176.365 175.900 -0.105 0.000 0.995 234 Y CA -0.508 57.527 58.100 -0.108 0.000 1.201 234 Y CB 0.381 38.825 38.460 -0.028 0.000 1.151 234 Y HN 0.415 nan 8.280 nan 0.000 0.517 235 R N 7.289 127.517 120.500 -0.453 0.000 2.229 235 R HA 0.206 4.546 4.340 -0.000 0.000 0.328 235 R C 0.811 176.852 176.300 -0.432 0.000 1.009 235 R CA -0.394 55.514 56.100 -0.321 0.000 0.864 235 R CB 1.039 31.189 30.300 -0.249 0.000 1.085 235 R HN 0.932 nan 8.270 nan 0.000 0.453 236 L N 3.448 124.557 121.223 -0.190 0.000 2.079 236 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 236 L C 2.559 179.293 176.870 -0.227 0.000 1.081 236 L CA 1.610 56.388 54.840 -0.103 0.000 0.752 236 L CB -0.353 41.710 42.059 0.007 0.000 0.896 236 L HN 0.608 nan 8.230 nan 0.000 0.433 237 K N -0.447 119.718 120.400 -0.391 0.000 2.211 237 K HA -0.181 4.139 4.320 -0.000 0.000 0.203 237 K C 0.958 177.434 176.600 -0.208 0.000 1.050 237 K CA 1.778 57.868 56.287 -0.327 0.000 0.945 237 K CB -0.045 32.199 32.500 -0.427 0.000 0.732 237 K HN 0.258 nan 8.250 nan 0.000 0.451 238 D N 0.434 120.681 120.400 -0.254 0.000 2.366 238 D HA 0.046 4.686 4.640 -0.000 0.000 0.205 238 D C -0.155 175.987 176.300 -0.264 0.000 1.022 238 D CA 0.404 54.268 54.000 -0.226 0.000 0.868 238 D CB 0.502 41.159 40.800 -0.238 0.000 0.953 238 D HN 0.132 nan 8.370 nan 0.000 0.514 239 S N -0.255 115.228 115.700 -0.362 0.000 3.641 239 S HA -0.058 4.412 4.470 -0.000 0.000 0.346 239 S C 0.489 174.839 174.600 -0.416 0.000 1.074 239 S CA 0.647 58.671 58.200 -0.293 0.000 1.026 239 S CB -1.285 61.912 63.200 -0.005 0.000 0.908 239 S HN 0.603 nan 8.310 nan 0.000 0.479 240 G N -0.566 107.729 108.800 -0.843 0.000 2.608 240 G HA2 0.635 4.595 3.960 -0.000 0.000 0.291 240 G HA3 0.635 4.595 3.960 -0.000 0.000 0.291 240 G C -0.996 173.519 174.900 -0.641 0.000 1.425 240 G CA -0.993 43.708 45.100 -0.665 0.000 0.787 240 G HN 0.085 nan 8.290 nan 0.000 0.484 241 M N 0.663 119.937 119.600 -0.544 0.000 2.250 241 M HA 0.589 5.069 4.480 -0.000 0.000 0.344 241 M C 0.248 176.414 176.300 -0.224 0.000 1.150 241 M CA -0.894 54.216 55.300 -0.316 0.000 1.147 241 M CB 0.914 33.348 32.600 -0.277 0.000 1.498 241 M HN 0.809 nan 8.290 nan 0.000 0.461 242 V N 1.601 121.454 119.914 -0.103 0.000 2.925 242 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 242 V C -0.433 175.777 176.094 0.195 0.000 1.104 242 V CA -0.515 61.797 62.300 0.021 0.000 0.954 242 V CB 2.273 34.157 31.823 0.101 0.000 1.022 242 V HN 1.021 nan 8.190 nan 0.000 0.427 243 T N 2.510 117.163 114.554 0.166 0.000 2.944 243 T HA 0.733 5.083 4.350 -0.000 0.000 0.284 243 T C 1.285 175.908 174.700 -0.128 0.000 1.010 243 T CA -0.008 62.170 62.100 0.130 0.000 1.025 243 T CB 1.583 70.462 68.868 0.018 0.000 1.079 243 T HN 1.643 nan 8.240 nan 0.000 0.516 244 A N 0.695 123.166 122.820 -0.582 0.000 1.908 244 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 244 A C 2.415 179.198 177.584 -1.335 0.000 1.181 244 A CA 1.292 52.506 52.037 -1.371 0.000 0.627 244 A CB -0.947 17.323 19.000 -1.217 0.000 0.818 244 A HN 0.807 nan 8.150 nan 0.000 0.445 245 Q N -0.799 118.598 119.800 -0.672 0.000 2.030 245 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 245 Q C 2.079 177.952 176.000 -0.212 0.000 0.986 245 Q CA 1.939 57.518 55.803 -0.373 0.000 0.843 245 Q CB -0.756 27.957 28.738 -0.042 0.000 0.904 245 Q HN 0.933 nan 8.270 nan 0.000 0.420 246 H N 0.288 119.246 119.070 -0.187 0.000 2.387 246 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 246 H C 2.181 177.462 175.328 -0.078 0.000 1.090 246 H CA 1.561 57.570 56.048 -0.063 0.000 1.332 246 H CB 0.397 30.141 29.762 -0.030 0.000 1.386 246 H HN 0.004 nan 8.280 nan 0.000 0.516 247 R N 0.385 120.764 120.500 -0.202 0.000 2.096 247 R HA -0.141 4.199 4.340 -0.000 0.000 0.240 247 R C 2.578 178.810 176.300 -0.112 0.000 1.139 247 R CA 1.904 57.899 56.100 -0.175 0.000 0.952 247 R CB -0.959 29.215 30.300 -0.209 0.000 0.854 247 R HN 0.353 nan 8.270 nan 0.000 0.436 248 F N -0.902 118.848 119.950 -0.333 0.000 2.134 248 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 248 F C 2.309 177.977 175.800 -0.221 0.000 1.097 248 F CA 0.565 58.263 58.000 -0.503 0.000 1.264 248 F CB -0.306 37.954 39.000 -1.234 0.000 1.001 248 F HN -0.116 nan 8.300 nan 0.000 0.479 249 V N 0.299 120.315 119.914 0.170 0.000 2.282 249 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 249 V C 1.867 178.037 176.094 0.127 0.000 1.057 249 V CA 1.528 64.029 62.300 0.336 0.000 1.032 249 V CB -1.394 30.540 31.823 0.184 0.000 0.645 249 V HN 0.350 nan 8.190 nan 0.000 0.447 253 R N 1.148 121.682 120.500 0.056 0.000 2.105 253 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 253 R C 1.238 177.550 176.300 0.019 0.000 1.135 253 R CA 2.382 58.494 56.100 0.021 0.000 0.967 253 R CB -0.121 30.191 30.300 0.019 0.000 0.861 253 R HN 0.533 nan 8.270 nan 0.000 0.442 254 D N -0.300 120.116 120.400 0.027 0.000 2.336 254 D HA -0.047 4.593 4.640 -0.000 0.000 0.229 254 D C 0.956 177.269 176.300 0.022 0.000 1.061 254 D CA 1.061 55.074 54.000 0.022 0.000 0.875 254 D CB 0.457 41.270 40.800 0.022 0.000 0.904 254 D HN 0.435 nan 8.370 nan 0.000 0.525 255 T N -2.022 112.553 114.554 0.034 0.000 3.169 255 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 255 T C 0.688 175.408 174.700 0.034 0.000 1.111 255 T CA -0.450 61.674 62.100 0.040 0.000 1.010 255 T CB -0.182 68.734 68.868 0.079 0.000 0.984 255 T HN 0.052 nan 8.240 nan 0.000 0.537 256 R N -0.013 120.500 120.500 0.021 0.000 3.201 256 R HA -0.064 4.276 4.340 -0.000 0.000 0.254 256 R C -0.142 176.164 176.300 0.011 0.000 0.978 256 R CA 0.337 56.444 56.100 0.012 0.000 0.661 256 R CB -2.428 27.878 30.300 0.009 0.000 1.170 256 R HN 0.698 nan 8.270 nan 0.000 0.430 257 A N 0.451 123.273 122.820 0.003 0.000 2.430 257 A HA 0.516 4.836 4.320 -0.000 0.000 0.300 257 A C -0.346 177.195 177.584 -0.072 0.000 1.124 257 A CA -0.726 51.299 52.037 -0.020 0.000 0.766 257 A CB 1.348 20.346 19.000 -0.003 0.000 1.328 257 A HN 0.330 nan 8.150 nan 0.000 0.424 258 E N 1.023 121.150 120.200 -0.121 0.000 2.299 258 E HA 0.303 4.653 4.350 -0.000 0.000 0.272 258 E C 0.007 176.426 176.600 -0.301 0.000 1.043 258 E CA -0.037 56.252 56.400 -0.185 0.000 0.895 258 E CB 0.403 29.978 29.700 -0.209 0.000 1.011 258 E HN 0.676 nan 8.360 nan 0.000 0.432 259 T N 2.395 116.811 114.554 -0.229 0.000 2.771 259 T HA 0.305 4.654 4.350 -0.000 0.000 0.290 259 T C 0.024 174.458 174.700 -0.445 0.000 1.005 259 T CA -0.494 61.475 62.100 -0.218 0.000 0.944 259 T CB 0.276 69.143 68.868 -0.002 0.000 1.147 259 T HN 0.246 nan 8.240 nan 0.000 0.534 260 F N 0.028 119.733 119.950 -0.409 0.000 2.497 260 F HA 0.554 5.081 4.527 -0.000 0.000 0.331 260 F C 0.664 176.229 175.800 -0.391 0.000 1.060 260 F CA -1.343 56.286 58.000 -0.619 0.000 0.989 260 F CB 1.192 39.341 39.000 -1.419 0.000 1.245 260 F HN 0.403 nan 8.300 nan 0.000 0.486 261 K N 1.347 121.702 120.400 -0.075 0.000 2.298 261 K HA 0.585 4.905 4.320 -0.000 0.000 0.280 261 K C -0.396 176.291 176.600 0.145 0.000 1.032 261 K CA -0.477 55.832 56.287 0.037 0.000 0.958 261 K CB 0.769 33.287 32.500 0.031 0.000 0.978 261 K HN 0.762 nan 8.250 nan 0.000 0.472 262 A N 3.140 126.105 122.820 0.241 0.000 2.548 262 A HA 0.337 4.657 4.320 -0.000 0.000 0.247 262 A C 1.185 178.891 177.584 0.204 0.000 1.067 262 A CA 0.777 52.990 52.037 0.294 0.000 0.757 262 A CB -0.809 18.328 19.000 0.229 0.000 0.996 262 A HN 1.160 nan 8.150 nan 0.000 0.504 263 G N 1.786 110.719 108.800 0.221 0.000 2.176 263 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 263 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 263 G C 0.625 175.605 174.900 0.133 0.000 0.979 263 G CA 0.868 46.058 45.100 0.150 0.000 0.641 263 G HN 2.188 nan 8.290 nan 0.000 0.530 264 S N 0.199 115.984 115.700 0.142 0.000 2.576 264 S HA 0.378 4.848 4.470 -0.000 0.000 0.272 264 S C 1.122 175.791 174.600 0.115 0.000 1.352 264 S CA 0.452 58.709 58.200 0.095 0.000 1.021 264 S CB 1.248 64.473 63.200 0.042 0.000 0.887 264 S HN 0.116 nan 8.310 nan 0.000 0.542 265 D N 1.136 121.595 120.400 0.099 0.000 2.133 265 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 265 D C 1.319 177.708 176.300 0.149 0.000 0.997 265 D CA 1.472 55.541 54.000 0.115 0.000 0.840 265 D CB -0.353 40.504 40.800 0.095 0.000 0.947 265 D HN 0.633 nan 8.370 nan 0.000 0.452 266 D N -0.398 120.075 120.400 0.122 0.000 2.117 266 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 266 D C 2.059 178.420 176.300 0.102 0.000 0.982 266 D CA 0.509 54.560 54.000 0.085 0.000 0.828 266 D CB -0.418 40.297 40.800 -0.142 0.000 0.967 266 D HN 0.319 nan 8.370 nan 0.000 0.464 267 F N 0.971 120.858 119.950 -0.106 0.000 2.407 267 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 267 F C 2.294 178.143 175.800 0.081 0.000 1.097 267 F CA 0.290 58.270 58.000 -0.034 0.000 1.422 267 F CB 0.293 39.330 39.000 0.061 0.000 1.067 267 F HN -0.105 nan 8.300 nan 0.000 0.539 268 K N 0.498 121.046 120.400 0.247 0.000 2.057 268 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 268 K C 2.255 178.945 176.600 0.150 0.000 1.050 268 K CA 1.181 57.563 56.287 0.157 0.000 0.935 268 K CB -0.322 32.233 32.500 0.090 0.000 0.715 268 K HN 0.146 nan 8.250 nan 0.000 0.439 269 A N 1.479 124.410 122.820 0.184 0.000 1.898 269 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 269 A C 2.106 179.775 177.584 0.141 0.000 1.181 269 A CA 1.056 53.218 52.037 0.208 0.000 0.620 269 A CB -0.524 18.651 19.000 0.293 0.000 0.819 269 A HN 0.206 nan 8.150 nan 0.000 0.442 270 L N 0.196 121.467 121.223 0.078 0.000 2.042 270 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 270 L C 2.297 179.175 176.870 0.014 0.000 1.076 270 L CA 2.693 57.501 54.840 -0.053 0.000 0.749 270 L CB -0.646 41.228 42.059 -0.309 0.000 0.893 270 L HN 0.622 nan 8.230 nan 0.000 0.432 271 E N -1.033 119.273 120.200 0.176 0.000 2.110 271 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 271 E C 2.203 178.896 176.600 0.156 0.000 0.988 271 E CA 1.339 57.901 56.400 0.269 0.000 0.804 271 E CB -0.220 29.610 29.700 0.216 0.000 0.745 271 E HN 0.438 nan 8.360 nan 0.000 0.458 272 L N 0.309 121.620 121.223 0.146 0.000 2.017 272 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 272 L C 2.232 179.222 176.870 0.200 0.000 1.073 272 L CA 1.971 56.912 54.840 0.170 0.000 0.745 272 L CB -0.927 41.251 42.059 0.198 0.000 0.894 272 L HN 0.265 nan 8.230 nan 0.000 0.432 273 Y N -0.662 119.639 120.300 0.001 0.000 2.145 273 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 273 Y C 2.297 178.151 175.900 -0.076 0.000 1.145 273 Y CA 2.232 60.207 58.100 -0.208 0.000 1.148 273 Y CB -0.558 37.625 38.460 -0.462 0.000 0.981 273 Y HN 0.027 nan 8.280 nan 0.000 0.507 274 V N 0.489 120.312 119.914 -0.152 0.000 2.427 274 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 274 V C 2.702 178.758 176.094 -0.063 0.000 1.051 274 V CA 1.545 63.740 62.300 -0.176 0.000 1.048 274 V CB -1.638 30.190 31.823 0.008 0.000 0.666 274 V HN 0.553 nan 8.190 nan 0.000 0.456 275 A N 1.102 123.940 122.820 0.030 0.000 1.917 275 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 275 A C 2.551 180.179 177.584 0.074 0.000 1.182 275 A CA 2.629 54.703 52.037 0.063 0.000 0.633 275 A CB -0.856 18.195 19.000 0.084 0.000 0.819 275 A HN 0.710 nan 8.150 nan 0.000 0.448 276 S N -0.400 115.363 115.700 0.106 0.000 2.453 276 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 276 S C 1.802 176.576 174.600 0.291 0.000 1.005 276 S CA 0.954 59.298 58.200 0.240 0.000 0.949 276 S CB -0.438 63.002 63.200 0.401 0.000 0.774 276 S HN 0.619 nan 8.310 nan 0.000 0.510 277 R N 0.798 121.371 120.500 0.122 0.000 2.285 277 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 277 R C 1.909 178.209 176.300 0.000 0.000 1.068 277 R CA 0.898 57.010 56.100 0.019 0.000 1.004 277 R CB -0.426 29.795 30.300 -0.131 0.000 0.873 277 R HN 0.584 nan 8.270 nan 0.000 0.467 278 G N 0.052 108.871 108.800 0.032 0.000 3.393 278 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.255 278 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.255 278 G C -0.164 174.756 174.900 0.033 0.000 1.097 278 G CA -0.502 44.615 45.100 0.029 0.000 0.780 278 G HN 0.090 nan 8.290 nan 0.000 0.540 279 N N 1.271 120.002 118.700 0.052 0.000 2.359 279 N HA 0.302 5.042 4.740 -0.000 0.000 0.261 279 N C 1.403 176.922 175.510 0.016 0.000 1.267 279 N CA 1.494 54.574 53.050 0.049 0.000 0.864 279 N CB 1.045 39.582 38.487 0.084 0.000 1.063 279 N HN 0.377 nan 8.380 nan 0.000 0.474 280 G N 1.329 110.135 108.800 0.011 0.000 2.313 280 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 280 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 280 G C 0.162 175.056 174.900 -0.010 0.000 1.023 280 G CA -0.367 44.730 45.100 -0.005 0.000 0.626 280 G HN 0.464 nan 8.290 nan 0.000 0.503 281 L N 2.166 123.386 121.223 -0.004 0.000 2.467 281 L HA 0.446 4.786 4.340 -0.000 0.000 0.270 281 L C 0.999 177.867 176.870 -0.004 0.000 1.205 281 L CA -0.142 54.697 54.840 -0.001 0.000 0.828 281 L CB 0.823 42.893 42.059 0.018 0.000 1.101 281 L HN 0.224 nan 8.230 nan 0.000 0.479 282 S N 0.764 116.453 115.700 -0.019 0.000 2.565 282 S HA 0.168 4.638 4.470 -0.000 0.000 0.276 282 S C -0.089 174.502 174.600 -0.016 0.000 1.326 282 S CA -0.836 57.349 58.200 -0.026 0.000 1.045 282 S CB 1.289 64.457 63.200 -0.053 0.000 0.918 282 S HN 0.298 nan 8.310 nan 0.000 0.505 283 V N 3.743 123.652 119.914 -0.008 0.000 2.475 283 V HA -0.042 4.078 4.120 -0.000 0.000 0.292 283 V C 1.378 177.457 176.094 -0.025 0.000 1.003 283 V CA 0.719 63.018 62.300 -0.001 0.000 1.120 283 V CB -0.270 31.554 31.823 0.002 0.000 0.937 283 V HN 0.927 nan 8.190 nan 0.000 0.476 284 E N 3.544 123.729 120.200 -0.025 0.000 2.358 284 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 284 E C 1.677 178.249 176.600 -0.047 0.000 1.010 284 E CA 0.701 57.066 56.400 -0.059 0.000 0.856 284 E CB 0.209 29.870 29.700 -0.065 0.000 0.795 284 E HN 1.071 nan 8.360 nan 0.000 0.504 285 G N 0.920 109.707 108.800 -0.021 0.000 4.794 285 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.275 285 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.275 285 G C 0.078 174.976 174.900 -0.003 0.000 1.648 285 G CA 0.020 45.110 45.100 -0.016 0.000 1.154 285 G HN 0.490 nan 8.290 nan 0.000 0.680 286 V N -0.817 119.090 119.914 -0.011 0.000 2.525 286 V HA 0.847 4.967 4.120 -0.000 0.000 0.299 286 V C 0.100 176.184 176.094 -0.015 0.000 1.034 286 V CA 0.343 62.641 62.300 -0.003 0.000 0.863 286 V CB 1.154 32.992 31.823 0.027 0.000 0.999 286 V HN 1.932 nan 8.190 nan 0.000 0.423 287 S N 3.699 119.374 115.700 -0.041 0.000 2.722 287 S HA 0.896 5.366 4.470 -0.000 0.000 0.292 287 S C -0.401 174.205 174.600 0.011 0.000 1.135 287 S CA -0.760 57.425 58.200 -0.023 0.000 1.003 287 S CB 1.941 65.110 63.200 -0.052 0.000 1.067 287 S HN 1.149 nan 8.310 nan 0.000 0.546 288 V N 1.272 121.228 119.914 0.070 0.000 2.487 288 V HA 0.718 4.838 4.120 -0.000 0.000 0.298 288 V C -0.080 176.077 176.094 0.104 0.000 1.028 288 V CA -0.624 61.745 62.300 0.115 0.000 0.860 288 V CB 1.434 33.333 31.823 0.127 0.000 0.991 288 V HN 0.965 nan 8.190 nan 0.000 0.427 289 R N 0.585 121.132 120.500 0.078 0.000 2.831 289 R HA 0.536 4.876 4.340 -0.000 0.000 0.266 289 R C -0.575 175.782 176.300 0.096 0.000 1.051 289 R CA -0.900 55.245 56.100 0.075 0.000 0.943 289 R CB 1.615 31.924 30.300 0.015 0.000 1.228 289 R HN 0.911 nan 8.270 nan 0.000 0.467 290 H N 0.000 119.090 119.070 0.033 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.064 56.048 0.027 0.000 1.023 290 H CB 0.000 29.783 29.762 0.034 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496