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 2v9x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 R N 3.805 124.309 120.500 0.007 0.000 2.536 2 R HA 0.624 4.964 4.340 0.000 0.000 0.279 2 R C -0.721 175.580 176.300 0.001 0.000 1.001 2 R CA -0.724 55.383 56.100 0.012 0.000 1.027 2 R CB 1.077 31.381 30.300 0.006 0.000 1.096 2 R HN 0.767 nan 8.270 nan 0.000 0.502 3 L N 2.886 124.097 121.223 -0.019 0.000 2.462 3 L HA 0.074 4.414 4.340 0.000 0.000 0.272 3 L C 1.077 177.952 176.870 0.008 0.000 1.166 3 L CA -0.494 54.317 54.840 -0.048 0.000 0.880 3 L CB 0.019 41.970 42.059 -0.180 0.000 1.142 3 L HN 0.730 nan 8.230 nan 0.000 0.473 4 C N 0.698 120.007 119.300 0.016 0.000 2.649 4 C HA 0.140 4.600 4.460 0.000 0.000 0.377 4 C C 1.712 176.724 174.990 0.037 0.000 1.321 4 C CA -0.426 58.610 59.018 0.029 0.000 2.368 4 C CB 0.614 28.372 27.740 0.031 0.000 2.597 4 C HN 0.948 nan 8.230 nan 0.000 0.678 5 D N 1.375 121.800 120.400 0.041 0.000 2.133 5 D HA -0.305 4.335 4.640 0.000 0.000 0.192 5 D C 1.909 178.237 176.300 0.048 0.000 1.001 5 D CA 2.215 56.243 54.000 0.047 0.000 0.844 5 D CB -0.599 40.226 40.800 0.041 0.000 0.944 5 D HN 0.830 nan 8.370 nan 0.000 0.447 6 R N 0.832 121.360 120.500 0.047 0.000 2.083 6 R HA -0.161 4.179 4.340 0.000 0.000 0.237 6 R C 1.499 177.846 176.300 0.078 0.000 1.137 6 R CA 1.973 58.105 56.100 0.055 0.000 0.951 6 R CB -0.384 29.945 30.300 0.050 0.000 0.851 6 R HN 0.071 nan 8.270 nan 0.000 0.434 7 D N 0.076 120.527 120.400 0.086 0.000 2.224 7 D HA -0.071 4.569 4.640 0.000 0.000 0.205 7 D C 1.934 178.312 176.300 0.130 0.000 0.965 7 D CA 1.181 55.271 54.000 0.149 0.000 0.852 7 D CB -0.034 40.847 40.800 0.136 0.000 0.947 7 D HN 0.362 nan 8.370 nan 0.000 0.494 8 I N 1.210 121.793 120.570 0.021 0.000 2.179 8 I HA -0.243 3.927 4.170 0.000 0.000 0.242 8 I C 2.242 178.384 176.117 0.042 0.000 1.088 8 I CA 1.135 62.414 61.300 -0.036 0.000 1.357 8 I CB -0.194 37.806 38.000 0.001 0.000 1.051 8 I HN -0.047 nan 8.210 nan 0.000 0.409 9 E N 0.930 121.166 120.200 0.061 0.000 2.085 9 E HA -0.256 4.094 4.350 0.000 0.000 0.194 9 E C 2.332 178.983 176.600 0.085 0.000 0.994 9 E CA 1.415 57.852 56.400 0.062 0.000 0.801 9 E CB -0.241 29.489 29.700 0.051 0.000 0.743 9 E HN 0.546 nan 8.360 nan 0.000 0.453 10 A N 0.653 123.549 122.820 0.125 0.000 1.902 10 A HA -0.173 4.147 4.320 0.000 0.000 0.217 10 A C 1.681 179.348 177.584 0.139 0.000 1.181 10 A CA 1.181 53.290 52.037 0.121 0.000 0.623 10 A CB -0.907 18.176 19.000 0.138 0.000 0.818 10 A HN 0.321 nan 8.150 nan 0.000 0.443 11 W N 0.062 121.326 121.300 -0.060 0.000 2.363 11 W HA -0.035 4.625 4.660 0.000 0.000 0.296 11 W C 2.059 178.523 176.519 -0.091 0.000 1.212 11 W CA 1.081 58.375 57.345 -0.084 0.000 1.260 11 W CB -0.711 28.672 29.460 -0.128 0.000 1.131 11 W HN 0.234 nan 8.180 nan 0.000 0.530 12 L N -0.408 120.893 121.223 0.130 0.000 2.027 12 L HA -0.205 4.135 4.340 0.000 0.000 0.206 12 L C 2.151 179.037 176.870 0.026 0.000 1.074 12 L CA 1.321 56.189 54.840 0.046 0.000 0.745 12 L CB -0.843 41.229 42.059 0.023 0.000 0.898 12 L HN -0.134 nan 8.230 nan 0.000 0.433 13 D N -0.014 120.401 120.400 0.026 0.000 2.117 13 D HA -0.237 4.403 4.640 0.000 0.000 0.197 13 D C 1.989 178.279 176.300 -0.017 0.000 0.987 13 D CA 1.229 55.232 54.000 0.005 0.000 0.829 13 D CB -0.041 40.763 40.800 0.007 0.000 0.961 13 D HN 0.330 nan 8.370 nan 0.000 0.460 14 E N -0.280 119.898 120.200 -0.036 0.000 2.409 14 E HA -0.010 4.340 4.350 0.000 0.000 0.198 14 E C 1.102 177.660 176.600 -0.069 0.000 1.024 14 E CA 0.713 57.066 56.400 -0.078 0.000 0.861 14 E CB -0.142 29.465 29.700 -0.156 0.000 0.788 14 E HN 0.305 nan 8.360 nan 0.000 0.521 15 G N 0.832 109.610 108.800 -0.036 0.000 2.155 15 G HA2 -0.374 3.586 3.960 0.000 0.000 0.257 15 G HA3 -0.374 3.586 3.960 0.000 0.000 0.257 15 G C 0.901 175.784 174.900 -0.028 0.000 0.983 15 G CA 0.586 45.670 45.100 -0.026 0.000 0.676 15 G HN 0.266 nan 8.290 nan 0.000 0.528 16 R N -1.119 119.355 120.500 -0.044 0.000 2.066 16 R HA 0.109 4.449 4.340 0.000 0.000 0.232 16 R C 1.343 177.700 176.300 0.094 0.000 1.131 16 R CA 1.360 57.444 56.100 -0.028 0.000 0.955 16 R CB -0.141 30.053 30.300 -0.176 0.000 0.851 16 R HN 0.563 nan 8.270 nan 0.000 0.432 17 L N 0.657 121.956 121.223 0.126 0.000 2.334 17 L HA 0.306 4.646 4.340 0.000 0.000 0.276 17 L C -0.580 176.295 176.870 0.008 0.000 1.014 17 L CA -0.425 54.448 54.840 0.054 0.000 0.815 17 L CB 2.043 44.081 42.059 -0.036 0.000 1.268 17 L HN 0.087 nan 8.230 nan 0.000 0.428 18 S N 4.580 120.282 115.700 0.003 0.000 2.536 18 S HA 0.832 5.302 4.470 0.000 0.000 0.287 18 S C -0.780 173.833 174.600 0.021 0.000 1.101 18 S CA -0.699 57.505 58.200 0.006 0.000 0.950 18 S CB 1.270 64.475 63.200 0.008 0.000 1.056 18 S HN 0.563 nan 8.310 nan 0.000 0.481 19 I N 2.529 123.113 120.570 0.025 0.000 2.478 19 I HA 0.441 4.611 4.170 0.000 0.000 0.287 19 I C -1.057 175.082 176.117 0.036 0.000 1.042 19 I CA -0.682 60.647 61.300 0.049 0.000 1.067 19 I CB 1.979 40.018 38.000 0.065 0.000 1.233 19 I HN 0.620 nan 8.210 nan 0.000 0.431 20 N N 7.295 126.016 118.700 0.035 0.000 2.410 20 N HA 0.396 5.137 4.740 0.000 0.000 0.287 20 N C -2.760 172.765 175.510 0.024 0.000 1.044 20 N CA -1.264 51.800 53.050 0.023 0.000 0.881 20 N CB 2.596 41.092 38.487 0.014 0.000 1.405 20 N HN 0.254 nan 8.380 nan 0.000 0.490 21 P HA 0.095 nan 4.420 nan 0.000 0.271 21 P C -0.132 177.184 177.300 0.027 0.000 1.218 21 P CA -0.274 62.839 63.100 0.021 0.000 0.780 21 P CB 1.383 33.095 31.700 0.019 0.000 0.901 22 R N 3.729 124.244 120.500 0.024 0.000 2.449 22 R HA 0.216 4.556 4.340 0.000 0.000 0.296 22 R C -2.013 174.305 176.300 0.030 0.000 1.047 22 R CA -1.233 54.884 56.100 0.027 0.000 1.018 22 R CB -0.489 29.824 30.300 0.021 0.000 0.962 22 R HN 0.354 nan 8.270 nan 0.000 0.428 23 P HA 0.158 nan 4.420 nan 0.000 0.275 23 P C -2.461 174.859 177.300 0.033 0.000 1.228 23 P CA -1.128 61.995 63.100 0.038 0.000 0.786 23 P CB 0.429 32.158 31.700 0.048 0.000 0.927 24 P HA 0.018 nan 4.420 nan 0.000 0.274 24 P C 0.863 178.180 177.300 0.029 0.000 1.256 24 P CA -0.217 62.898 63.100 0.026 0.000 0.795 24 P CB 0.740 32.454 31.700 0.023 0.000 1.038 25 V N 0.902 120.832 119.914 0.026 0.000 2.453 25 V HA -0.247 3.873 4.120 0.000 0.000 0.252 25 V C 2.274 178.384 176.094 0.028 0.000 1.068 25 V CA 2.110 64.427 62.300 0.027 0.000 1.070 25 V CB -1.339 30.498 31.823 0.024 0.000 0.664 25 V HN 0.562 nan 8.190 nan 0.000 0.461 26 E N -0.202 120.013 120.200 0.025 0.000 2.265 26 E HA -0.133 4.217 4.350 0.000 0.000 0.196 26 E C 2.103 178.720 176.600 0.027 0.000 0.996 26 E CA 0.673 57.087 56.400 0.024 0.000 0.832 26 E CB -0.129 29.583 29.700 0.021 0.000 0.756 26 E HN 0.419 nan 8.360 nan 0.000 0.491 27 R N -0.088 120.431 120.500 0.032 0.000 2.334 27 R HA 0.263 4.604 4.340 0.000 0.000 0.216 27 R C -0.045 176.282 176.300 0.045 0.000 0.905 27 R CA 0.103 56.225 56.100 0.037 0.000 1.064 27 R CB 0.480 30.803 30.300 0.039 0.000 1.046 27 R HN 0.188 nan 8.270 nan 0.000 0.508 28 I N 2.411 123.008 120.570 0.044 0.000 2.420 28 I HA 0.185 4.355 4.170 0.000 0.000 0.282 28 I C -0.987 175.156 176.117 0.043 0.000 1.019 28 I CA -0.842 60.490 61.300 0.053 0.000 1.130 28 I CB 1.382 39.415 38.000 0.055 0.000 1.262 28 I HN 0.061 nan 8.210 nan 0.000 0.454 29 N N 3.784 122.509 118.700 0.042 0.000 2.598 29 N HA 0.731 5.471 4.740 0.000 0.000 0.263 29 N C 0.106 175.635 175.510 0.031 0.000 1.254 29 N CA -0.219 52.852 53.050 0.034 0.000 0.863 29 N CB 1.499 40.003 38.487 0.027 0.000 1.586 29 N HN 0.630 nan 8.380 nan 0.000 0.491 30 G N 0.710 109.526 108.800 0.027 0.000 2.677 30 G HA2 -0.164 3.796 3.960 0.000 0.000 0.321 30 G HA3 -0.164 3.796 3.960 0.000 0.000 0.321 30 G C 0.467 175.383 174.900 0.027 0.000 1.181 30 G CA 1.399 46.513 45.100 0.022 0.000 0.965 30 G HN 1.738 nan 8.290 nan 0.000 0.548 31 A N 0.250 123.085 122.820 0.025 0.000 2.609 31 A HA 0.709 5.029 4.320 0.000 0.000 0.286 31 A C 0.615 178.220 177.584 0.036 0.000 1.138 31 A CA 1.598 53.652 52.037 0.029 0.000 0.960 31 A CB 0.113 19.120 19.000 0.012 0.000 1.208 31 A HN 2.164 nan 8.150 nan 0.000 0.541 32 T N -3.060 111.520 114.554 0.043 0.000 2.900 32 T HA 0.630 4.980 4.350 0.000 0.000 0.303 32 T C -1.018 173.726 174.700 0.073 0.000 1.142 32 T CA -0.639 61.484 62.100 0.039 0.000 1.007 32 T CB 1.692 70.565 68.868 0.008 0.000 1.156 32 T HN 0.213 nan 8.240 nan 0.000 0.490 33 V N 2.136 122.106 119.914 0.093 0.000 2.417 33 V HA 0.402 4.522 4.120 0.000 0.000 0.291 33 V C -0.380 175.752 176.094 0.063 0.000 1.024 33 V CA -0.846 61.518 62.300 0.106 0.000 0.861 33 V CB 1.478 33.415 31.823 0.189 0.000 0.985 33 V HN 0.926 nan 8.190 nan 0.000 0.436 34 D N 3.293 123.725 120.400 0.053 0.000 2.351 34 D HA 0.371 5.011 4.640 0.000 0.000 0.251 34 D C 0.038 176.366 176.300 0.047 0.000 1.137 34 D CA 0.230 54.256 54.000 0.043 0.000 0.879 34 D CB 1.894 42.717 40.800 0.038 0.000 1.181 34 D HN 0.483 nan 8.370 nan 0.000 0.448 35 V N 0.424 120.363 119.914 0.042 0.000 2.881 35 V HA 0.690 4.810 4.120 0.000 0.000 0.316 35 V C 0.037 176.157 176.094 0.044 0.000 1.070 35 V CA -0.996 61.329 62.300 0.042 0.000 0.976 35 V CB 2.162 34.005 31.823 0.032 0.000 1.038 35 V HN 0.339 nan 8.190 nan 0.000 0.446 36 R N 1.352 121.876 120.500 0.041 0.000 2.832 36 R HA 0.675 5.015 4.340 0.000 0.000 0.271 36 R C -1.261 175.066 176.300 0.044 0.000 0.996 36 R CA -1.010 55.117 56.100 0.045 0.000 0.977 36 R CB 2.057 32.380 30.300 0.039 0.000 1.168 36 R HN 0.716 nan 8.270 nan 0.000 0.482 37 L N 1.329 122.591 121.223 0.065 0.000 2.367 37 L HA 0.333 4.673 4.340 0.000 0.000 0.275 37 L C 0.442 177.326 176.870 0.023 0.000 1.129 37 L CA 0.587 55.471 54.840 0.073 0.000 0.839 37 L CB 1.135 43.288 42.059 0.158 0.000 1.133 37 L HN 0.764 nan 8.230 nan 0.000 0.453 38 G N 2.805 111.571 108.800 -0.058 0.000 2.494 38 G HA2 0.121 4.082 3.960 0.000 0.000 0.270 38 G HA3 0.121 4.082 3.960 0.000 0.000 0.270 38 G C 0.258 175.100 174.900 -0.097 0.000 1.423 38 G CA 0.191 45.239 45.100 -0.087 0.000 1.055 38 G HN 0.853 nan 8.290 nan 0.000 0.536 39 N N -1.315 117.328 118.700 -0.096 0.000 2.291 39 N HA 0.106 4.846 4.740 0.000 0.000 0.244 39 N C -0.375 175.126 175.510 -0.014 0.000 1.216 39 N CA -0.216 52.856 53.050 0.037 0.000 0.879 39 N CB 0.622 39.174 38.487 0.108 0.000 1.167 39 N HN 0.320 nan 8.380 nan 0.000 0.515 40 K N 0.433 120.632 120.400 -0.334 0.000 2.221 40 K HA 0.496 4.816 4.320 0.000 0.000 0.258 40 K C -1.338 174.859 176.600 -0.673 0.000 0.944 40 K CA -0.441 55.689 56.287 -0.262 0.000 0.823 40 K CB 1.471 33.870 32.500 -0.168 0.000 1.113 40 K HN -0.083 nan 8.250 nan 0.000 0.431 41 F N 0.491 120.402 119.950 -0.065 0.000 2.613 41 F HA 0.567 5.094 4.527 0.000 0.000 0.314 41 F C -0.155 175.608 175.800 -0.061 0.000 1.075 41 F CA -0.942 56.974 58.000 -0.140 0.000 0.945 41 F CB 2.186 41.025 39.000 -0.269 0.000 1.310 41 F HN 0.210 nan 8.300 nan 0.000 0.467 42 R N 0.151 120.705 120.500 0.090 0.000 2.651 42 R HA 0.669 5.009 4.340 0.000 0.000 0.278 42 R C -1.029 175.263 176.300 -0.014 0.000 1.010 42 R CA -0.562 55.543 56.100 0.008 0.000 0.896 42 R CB 2.430 32.657 30.300 -0.121 0.000 1.211 42 R HN 0.911 nan 8.270 nan 0.000 0.456 43 T N -0.988 113.551 114.554 -0.025 0.000 2.841 43 T HA 0.636 4.986 4.350 0.000 0.000 0.276 43 T C -0.530 173.982 174.700 -0.314 0.000 1.003 43 T CA -0.587 61.518 62.100 0.009 0.000 0.995 43 T CB 0.881 69.899 68.868 0.250 0.000 1.260 43 T HN 0.209 nan 8.240 nan 0.000 0.581 44 F N -0.010 120.025 119.950 0.141 0.000 2.508 44 F HA 0.610 5.137 4.527 0.000 0.000 0.325 44 F C 0.792 176.650 175.800 0.097 0.000 1.090 44 F CA -1.147 56.915 58.000 0.103 0.000 0.945 44 F CB 1.954 41.014 39.000 0.100 0.000 1.156 44 F HN 0.337 nan 8.300 nan 0.000 0.463 45 R N 1.219 121.849 120.500 0.216 0.000 2.335 45 R HA 0.293 4.633 4.340 0.000 0.000 0.302 45 R C 0.990 177.329 176.300 0.065 0.000 1.147 45 R CA -0.363 55.819 56.100 0.137 0.000 1.111 45 R CB 1.059 31.379 30.300 0.035 0.000 1.122 45 R HN 1.001 nan 8.270 nan 0.000 0.557 46 G N 1.990 110.875 108.800 0.141 0.000 2.443 46 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 46 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 46 G C 1.224 176.160 174.900 0.060 0.000 1.131 46 G CA 0.325 45.486 45.100 0.102 0.000 0.775 46 G HN 0.726 nan 8.290 nan 0.000 0.547 47 H N 0.642 119.754 119.070 0.070 0.000 2.545 47 H HA -0.040 4.516 4.556 0.000 0.000 0.282 47 H C 1.920 177.278 175.328 0.050 0.000 1.020 47 H CA 1.583 57.663 56.048 0.055 0.000 1.243 47 H CB -0.657 29.133 29.762 0.045 0.000 1.377 47 H HN 0.399 nan 8.280 nan 0.000 0.581 48 T N -2.418 111.893 114.554 -0.406 0.000 3.081 48 T HA 0.546 4.896 4.350 0.000 0.000 0.255 48 T C 0.797 175.444 174.700 -0.089 0.000 1.113 48 T CA 0.127 62.072 62.100 -0.258 0.000 1.082 48 T CB 0.161 68.842 68.868 -0.311 0.000 0.939 48 T HN 0.565 nan 8.240 nan 0.000 0.506 49 A N -0.423 122.370 122.820 -0.045 0.000 2.606 49 A HA 0.883 5.203 4.320 0.000 0.000 0.293 49 A C 0.926 178.544 177.584 0.055 0.000 1.082 49 A CA -0.354 51.677 52.037 -0.010 0.000 0.685 49 A CB 0.709 19.679 19.000 -0.050 0.000 1.284 49 A HN 0.287 nan 8.150 nan 0.000 0.408 50 A N 0.309 123.197 122.820 0.113 0.000 1.984 50 A HA 0.602 4.923 4.320 0.000 0.000 0.214 50 A C 0.441 178.240 177.584 0.358 0.000 1.173 50 A CA 1.646 53.822 52.037 0.232 0.000 0.673 50 A CB -0.384 18.808 19.000 0.320 0.000 0.830 50 A HN 1.944 nan 8.150 nan 0.000 0.453 51 F N -3.924 116.036 119.950 0.017 0.000 2.842 51 F HA 0.647 5.174 4.527 0.000 0.000 0.319 51 F C -1.656 174.157 175.800 0.021 0.000 1.159 51 F CA -1.572 56.438 58.000 0.016 0.000 0.902 51 F CB 0.734 39.741 39.000 0.012 0.000 1.311 51 F HN -0.165 nan 8.300 nan 0.000 0.453 52 I N 1.909 122.468 120.570 -0.019 0.000 2.389 52 I HA 0.257 4.427 4.170 0.000 0.000 0.288 52 I C -1.117 175.005 176.117 0.008 0.000 0.999 52 I CA -0.500 60.719 61.300 -0.135 0.000 1.129 52 I CB 1.457 39.450 38.000 -0.012 0.000 1.288 52 I HN 0.504 nan 8.210 nan 0.000 0.444 53 D N 7.061 127.389 120.400 -0.120 0.000 2.453 53 D HA 0.212 4.852 4.640 0.000 0.000 0.223 53 D C 0.999 177.330 176.300 0.052 0.000 1.183 53 D CA -0.026 54.027 54.000 0.088 0.000 0.933 53 D CB 0.859 41.714 40.800 0.091 0.000 1.038 53 D HN 0.466 nan 8.370 nan 0.000 0.513 54 L N 1.990 123.258 121.223 0.076 0.000 2.042 54 L HA -0.165 4.176 4.340 0.000 0.000 0.210 54 L C 1.707 178.604 176.870 0.044 0.000 1.076 54 L CA 1.161 56.033 54.840 0.054 0.000 0.749 54 L CB -0.338 41.757 42.059 0.060 0.000 0.893 54 L HN 0.367 nan 8.230 nan 0.000 0.432 55 S N -0.937 114.792 115.700 0.049 0.000 2.526 55 S HA 0.368 4.838 4.470 0.000 0.000 0.245 55 S C 0.465 175.088 174.600 0.038 0.000 1.103 55 S CA -0.382 57.841 58.200 0.038 0.000 1.095 55 S CB 0.115 63.337 63.200 0.037 0.000 0.826 55 S HN 0.215 nan 8.310 nan 0.000 0.468 56 G N 1.830 110.652 108.800 0.037 0.000 2.508 56 G HA2 0.562 4.522 3.960 0.000 0.000 0.278 56 G HA3 0.562 4.522 3.960 0.000 0.000 0.278 56 G C -2.831 172.080 174.900 0.018 0.000 1.389 56 G CA -1.839 43.281 45.100 0.034 0.000 1.050 56 G HN 0.355 nan 8.290 nan 0.000 0.522 57 P HA 0.142 nan 4.420 nan 0.000 0.267 57 P C 0.683 177.981 177.300 -0.003 0.000 1.209 57 P CA -0.188 62.915 63.100 0.006 0.000 0.763 57 P CB 1.181 32.884 31.700 0.006 0.000 0.816 58 K N 3.451 123.849 120.400 -0.003 0.000 2.089 58 K HA -0.281 4.039 4.320 0.000 0.000 0.210 58 K C 0.904 177.497 176.600 -0.012 0.000 1.048 58 K CA 2.513 58.796 56.287 -0.007 0.000 0.926 58 K CB -0.247 32.248 32.500 -0.008 0.000 0.714 58 K HN 0.495 nan 8.250 nan 0.000 0.448 59 D N -0.256 120.137 120.400 -0.011 0.000 2.149 59 D HA -0.147 4.493 4.640 0.000 0.000 0.201 59 D C 1.434 177.722 176.300 -0.021 0.000 0.972 59 D CA 1.135 55.127 54.000 -0.014 0.000 0.835 59 D CB -0.202 40.592 40.800 -0.010 0.000 0.966 59 D HN 0.442 nan 8.370 nan 0.000 0.476 60 E N 0.435 120.620 120.200 -0.024 0.000 2.047 60 E HA -0.110 4.241 4.350 0.000 0.000 0.191 60 E C 2.290 178.853 176.600 -0.061 0.000 0.987 60 E CA 0.915 57.290 56.400 -0.043 0.000 0.799 60 E CB 0.002 29.677 29.700 -0.042 0.000 0.752 60 E HN 0.142 nan 8.360 nan 0.000 0.449 61 V N 0.912 120.797 119.914 -0.049 0.000 2.287 61 V HA -0.276 3.845 4.120 0.000 0.000 0.248 61 V C 2.422 178.495 176.094 -0.034 0.000 1.053 61 V CA 1.972 64.243 62.300 -0.048 0.000 1.027 61 V CB -0.586 31.224 31.823 -0.023 0.000 0.646 61 V HN 0.251 nan 8.190 nan 0.000 0.447 62 S N -0.345 115.341 115.700 -0.023 0.000 2.382 62 S HA -0.184 4.286 4.470 0.000 0.000 0.228 62 S C 2.082 176.670 174.600 -0.019 0.000 1.027 62 S CA 1.620 59.811 58.200 -0.015 0.000 0.991 62 S CB -0.312 62.881 63.200 -0.013 0.000 0.823 62 S HN 0.627 nan 8.310 nan 0.000 0.469 63 A N 1.019 123.822 122.820 -0.028 0.000 1.929 63 A HA 0.316 4.636 4.320 0.000 0.000 0.216 63 A C 2.421 179.981 177.584 -0.040 0.000 1.176 63 A CA 1.590 53.609 52.037 -0.030 0.000 0.628 63 A CB -1.234 17.747 19.000 -0.032 0.000 0.816 63 A HN 0.688 nan 8.150 nan 0.000 0.444 64 A N -0.085 122.698 122.820 -0.060 0.000 1.902 64 A HA -0.050 4.271 4.320 0.000 0.000 0.217 64 A C 2.158 179.721 177.584 -0.035 0.000 1.181 64 A CA 1.499 53.491 52.037 -0.075 0.000 0.623 64 A CB -0.620 18.299 19.000 -0.134 0.000 0.818 64 A HN 0.461 nan 8.150 nan 0.000 0.443 65 L N -0.489 120.724 121.223 -0.016 0.000 2.083 65 L HA -0.189 4.151 4.340 0.000 0.000 0.209 65 L C 2.012 178.887 176.870 0.008 0.000 1.083 65 L CA 1.400 56.250 54.840 0.016 0.000 0.752 65 L CB -0.628 41.446 42.059 0.026 0.000 0.899 65 L HN 0.305 nan 8.230 nan 0.000 0.433 66 D N -0.236 120.161 120.400 -0.005 0.000 2.144 66 D HA -0.140 4.500 4.640 0.000 0.000 0.200 66 D C 2.328 178.620 176.300 -0.013 0.000 0.978 66 D CA 0.956 54.952 54.000 -0.008 0.000 0.833 66 D CB -0.089 40.706 40.800 -0.008 0.000 0.961 66 D HN 0.197 nan 8.370 nan 0.000 0.470 67 R N 0.259 120.746 120.500 -0.021 0.000 2.081 67 R HA -0.087 4.253 4.340 0.000 0.000 0.235 67 R C 2.336 178.614 176.300 -0.037 0.000 1.131 67 R CA 1.305 57.384 56.100 -0.035 0.000 0.960 67 R CB -0.131 30.139 30.300 -0.050 0.000 0.856 67 R HN 0.246 nan 8.270 nan 0.000 0.436 68 V N -1.860 118.051 119.914 -0.006 0.000 2.951 68 V HA 0.107 4.227 4.120 0.000 0.000 0.255 68 V C 0.861 176.981 176.094 0.044 0.000 1.088 68 V CA 0.420 62.745 62.300 0.042 0.000 1.109 68 V CB -0.033 31.861 31.823 0.119 0.000 0.724 68 V HN 0.007 nan 8.190 nan 0.000 0.471 69 M N 2.979 122.569 119.600 -0.016 0.000 2.185 69 M HA 0.398 4.878 4.480 0.000 0.000 0.357 69 M C 0.640 176.893 176.300 -0.078 0.000 1.260 69 M CA 0.294 55.522 55.300 -0.120 0.000 1.124 69 M CB 0.771 33.303 32.600 -0.114 0.000 1.600 69 M HN 0.632 nan 8.290 nan 0.000 0.467 70 S N 2.001 117.644 115.700 -0.095 0.000 2.589 70 S HA 0.204 4.674 4.470 0.000 0.000 0.265 70 S C -0.083 174.508 174.600 -0.016 0.000 1.342 70 S CA -0.698 57.490 58.200 -0.020 0.000 1.005 70 S CB 0.586 63.796 63.200 0.016 0.000 0.909 70 S HN 0.600 nan 8.310 nan 0.000 0.555 71 D N 0.863 121.271 120.400 0.014 0.000 2.378 71 D HA 0.129 4.769 4.640 0.000 0.000 0.238 71 D C 0.285 176.605 176.300 0.034 0.000 1.180 71 D CA 0.022 54.034 54.000 0.021 0.000 0.895 71 D CB 0.186 41.005 40.800 0.031 0.000 1.192 71 D HN 0.751 nan 8.370 nan 0.000 0.438 72 E N 0.312 120.531 120.200 0.032 0.000 2.414 72 E HA 0.110 4.460 4.350 0.000 0.000 0.263 72 E C -0.398 176.257 176.600 0.092 0.000 1.000 72 E CA -0.135 56.294 56.400 0.049 0.000 0.914 72 E CB 0.435 30.151 29.700 0.027 0.000 0.948 72 E HN 0.265 nan 8.360 nan 0.000 0.444 73 I N 4.508 125.171 120.570 0.155 0.000 2.331 73 I HA 0.163 4.333 4.170 0.000 0.000 0.292 73 I C -0.676 175.584 176.117 0.238 0.000 0.998 73 I CA -0.652 60.775 61.300 0.211 0.000 1.267 73 I CB 1.525 39.713 38.000 0.314 0.000 1.386 73 I HN 0.228 nan 8.210 nan 0.000 0.476 74 V N 7.523 127.546 119.914 0.181 0.000 2.409 74 V HA 0.387 4.507 4.120 0.000 0.000 0.291 74 V C 0.027 176.224 176.094 0.172 0.000 1.020 74 V CA -0.641 61.761 62.300 0.169 0.000 0.848 74 V CB 1.624 33.507 31.823 0.099 0.000 0.990 74 V HN 0.465 nan 8.190 nan 0.000 0.430 75 L N 4.421 125.774 121.223 0.216 0.000 2.292 75 L HA 0.458 4.798 4.340 0.000 0.000 0.284 75 L C 0.342 177.278 176.870 0.111 0.000 1.065 75 L CA -0.642 54.293 54.840 0.159 0.000 0.806 75 L CB 0.940 43.109 42.059 0.184 0.000 1.175 75 L HN 0.586 nan 8.230 nan 0.000 0.431 76 D N 2.240 122.686 120.400 0.077 0.000 2.349 76 D HA -0.012 4.628 4.640 0.000 0.000 0.239 76 D C 0.357 176.690 176.300 0.055 0.000 1.315 76 D CA -0.116 53.919 54.000 0.058 0.000 0.937 76 D CB 0.529 41.356 40.800 0.045 0.000 1.133 76 D HN 0.491 nan 8.370 nan 0.000 0.489 77 E N -0.560 119.666 120.200 0.043 0.000 2.366 77 E HA 0.274 4.624 4.350 0.000 0.000 0.266 77 E C 0.805 177.423 176.600 0.031 0.000 1.051 77 E CA 0.020 56.442 56.400 0.037 0.000 0.884 77 E CB 1.000 30.718 29.700 0.031 0.000 1.006 77 E HN 0.635 nan 8.360 nan 0.000 0.417 78 G N 2.701 111.517 108.800 0.026 0.000 2.253 78 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 78 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 78 G C 0.061 174.969 174.900 0.013 0.000 0.998 78 G CA 0.406 45.517 45.100 0.019 0.000 0.621 78 G HN 0.587 nan 8.290 nan 0.000 0.524 79 E N 0.850 121.058 120.200 0.014 0.000 2.301 79 E HA 0.609 4.959 4.350 0.000 0.000 0.275 79 E C 0.334 176.898 176.600 -0.060 0.000 1.030 79 E CA 0.124 56.521 56.400 -0.004 0.000 0.852 79 E CB 1.432 31.143 29.700 0.018 0.000 1.060 79 E HN 0.626 nan 8.360 nan 0.000 0.401 80 A N 2.806 125.527 122.820 -0.166 0.000 2.325 80 A HA 0.465 4.785 4.320 0.000 0.000 0.333 80 A C -1.212 176.088 177.584 -0.472 0.000 1.155 80 A CA -0.557 51.259 52.037 -0.369 0.000 0.814 80 A CB 0.544 19.158 19.000 -0.643 0.000 1.206 80 A HN 0.613 nan 8.150 nan 0.000 0.482 81 F N 1.867 121.438 119.950 -0.631 0.000 2.411 81 F HA 0.559 5.086 4.527 0.000 0.000 0.355 81 F C -1.011 174.412 175.800 -0.628 0.000 1.117 81 F CA -0.250 57.359 58.000 -0.652 0.000 1.139 81 F CB 0.565 38.955 39.000 -1.018 0.000 1.120 81 F HN 0.514 nan 8.300 nan 0.000 0.493 82 Y N 7.172 127.127 120.300 -0.574 0.000 2.425 82 Y HA 0.367 4.918 4.550 0.000 0.000 0.347 82 Y C -0.414 175.212 175.900 -0.455 0.000 0.976 82 Y CA -0.736 57.104 58.100 -0.433 0.000 1.190 82 Y CB 0.901 39.131 38.460 -0.383 0.000 1.136 82 Y HN 0.459 nan 8.280 nan 0.000 0.517 83 L N 5.711 126.870 121.223 -0.106 0.000 2.259 83 L HA 0.327 4.668 4.340 0.000 0.000 0.288 83 L C -0.342 176.435 176.870 -0.154 0.000 1.051 83 L CA -0.228 54.634 54.840 0.036 0.000 0.824 83 L CB -0.295 41.828 42.059 0.107 0.000 1.206 83 L HN 0.557 nan 8.230 nan 0.000 0.429 84 H N 5.014 124.095 119.070 0.019 0.000 2.551 84 H HA 0.290 4.847 4.556 0.000 0.000 0.358 84 H C -2.192 173.094 175.328 -0.069 0.000 1.151 84 H CA -1.750 54.284 56.048 -0.022 0.000 1.374 84 H CB 0.802 30.552 29.762 -0.022 0.000 1.473 84 H HN 0.423 nan 8.280 nan 0.000 0.574 85 P HA -0.045 nan 4.420 nan 0.000 0.262 85 P C 0.868 178.115 177.300 -0.089 0.000 1.182 85 P CA 1.339 64.392 63.100 -0.080 0.000 0.761 85 P CB 0.300 31.981 31.700 -0.031 0.000 0.795 86 G N 1.296 109.935 108.800 -0.270 0.000 2.176 86 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 86 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 86 G C -0.017 174.881 174.900 -0.003 0.000 0.979 86 G CA -0.292 44.735 45.100 -0.121 0.000 0.641 86 G HN 0.518 nan 8.290 nan 0.000 0.530 87 E N -0.269 119.892 120.200 -0.064 0.000 2.191 87 E HA 0.599 4.950 4.350 0.000 0.000 0.278 87 E C -0.361 176.374 176.600 0.226 0.000 0.972 87 E CA -0.850 55.634 56.400 0.139 0.000 0.804 87 E CB 2.201 32.015 29.700 0.190 0.000 1.110 87 E HN 0.279 nan 8.360 nan 0.000 0.394 88 L N 2.109 123.541 121.223 0.347 0.000 2.295 88 L HA 0.609 4.949 4.340 0.000 0.000 0.285 88 L C -0.902 176.280 176.870 0.519 0.000 1.035 88 L CA -0.247 54.836 54.840 0.406 0.000 0.806 88 L CB 1.184 43.364 42.059 0.202 0.000 1.214 88 L HN 0.584 nan 8.230 nan 0.000 0.426 89 A N 5.429 128.548 122.820 0.500 0.000 2.498 89 A HA 0.768 5.088 4.320 0.000 0.000 0.298 89 A C -1.471 176.267 177.584 0.256 0.000 1.075 89 A CA -0.700 51.604 52.037 0.446 0.000 0.714 89 A CB 1.222 20.467 19.000 0.409 0.000 1.299 89 A HN 0.667 nan 8.150 nan 0.000 0.407 90 L N 1.021 122.304 121.223 0.101 0.000 2.307 90 L HA 0.761 5.101 4.340 0.000 0.000 0.282 90 L C 0.518 177.265 176.870 -0.205 0.000 1.051 90 L CA -0.305 54.488 54.840 -0.078 0.000 0.804 90 L CB 1.525 43.529 42.059 -0.093 0.000 1.197 90 L HN 0.939 nan 8.230 nan 0.000 0.431 91 A N 2.754 125.327 122.820 -0.412 0.000 2.525 91 A HA 0.891 5.211 4.320 0.000 0.000 0.291 91 A C -1.462 175.827 177.584 -0.492 0.000 1.268 91 A CA -0.557 51.122 52.037 -0.596 0.000 0.712 91 A CB 2.122 20.761 19.000 -0.602 0.000 1.320 91 A HN 0.399 nan 8.150 nan 0.000 0.456 92 V N -0.071 119.563 119.914 -0.467 0.000 3.049 92 V HA 0.663 4.783 4.120 0.000 0.000 0.309 92 V C 0.014 175.982 176.094 -0.209 0.000 1.148 92 V CA 0.193 62.320 62.300 -0.287 0.000 0.990 92 V CB 2.380 34.068 31.823 -0.225 0.000 1.039 92 V HN 1.534 nan 8.190 nan 0.000 0.430 93 T N 3.000 117.477 114.554 -0.128 0.000 2.899 93 T HA 0.257 4.608 4.350 0.000 0.000 0.295 93 T C 0.944 175.616 174.700 -0.046 0.000 1.033 93 T CA 0.068 62.129 62.100 -0.064 0.000 1.084 93 T CB 1.135 69.985 68.868 -0.030 0.000 0.979 93 T HN 0.704 nan 8.240 nan 0.000 0.532 94 L N 0.596 121.807 121.223 -0.020 0.000 2.046 94 L HA 0.163 4.503 4.340 0.000 0.000 0.208 94 L C 0.787 177.661 176.870 0.006 0.000 1.077 94 L CA 1.640 56.475 54.840 -0.008 0.000 0.747 94 L CB -1.174 40.890 42.059 0.009 0.000 0.896 94 L HN 0.770 nan 8.230 nan 0.000 0.432 95 E N -0.185 120.026 120.200 0.019 0.000 2.354 95 E HA 0.247 4.598 4.350 0.000 0.000 0.269 95 E C -0.152 176.477 176.600 0.049 0.000 1.036 95 E CA 0.090 56.511 56.400 0.035 0.000 0.876 95 E CB 0.824 30.553 29.700 0.049 0.000 1.009 95 E HN 0.173 nan 8.360 nan 0.000 0.416 96 S N 1.672 117.403 115.700 0.051 0.000 2.541 96 S HA 0.516 4.986 4.470 0.000 0.000 0.283 96 S C -0.784 173.873 174.600 0.095 0.000 1.196 96 S CA -0.749 57.492 58.200 0.070 0.000 1.062 96 S CB 0.517 63.733 63.200 0.027 0.000 1.009 96 S HN 0.256 nan 8.310 nan 0.000 0.502 97 V N 4.097 124.110 119.914 0.165 0.000 2.604 97 V HA 0.559 4.680 4.120 0.000 0.000 0.305 97 V C -0.268 175.936 176.094 0.183 0.000 1.043 97 V CA -0.682 61.734 62.300 0.195 0.000 0.888 97 V CB 2.094 34.075 31.823 0.264 0.000 0.995 97 V HN 0.938 nan 8.190 nan 0.000 0.429 98 T N 5.991 120.614 114.554 0.114 0.000 2.840 98 T HA 0.632 4.982 4.350 0.000 0.000 0.287 98 T C -0.578 174.181 174.700 0.099 0.000 0.991 98 T CA -0.323 61.818 62.100 0.070 0.000 0.964 98 T CB 0.868 69.737 68.868 0.003 0.000 0.954 98 T HN 0.351 nan 8.240 nan 0.000 0.438 99 L N 5.550 126.856 121.223 0.139 0.000 2.325 99 L HA 0.567 4.907 4.340 0.000 0.000 0.278 99 L C -1.969 174.970 176.870 0.115 0.000 1.023 99 L CA -2.420 52.499 54.840 0.131 0.000 0.811 99 L CB 1.968 44.118 42.059 0.152 0.000 1.249 99 L HN 0.349 nan 8.230 nan 0.000 0.431 100 P HA 0.122 nan 4.420 nan 0.000 0.277 100 P C 0.078 177.448 177.300 0.115 0.000 1.271 100 P CA -0.438 62.731 63.100 0.114 0.000 0.795 100 P CB 1.033 32.819 31.700 0.142 0.000 1.101 101 A N 0.540 123.415 122.820 0.092 0.000 2.172 101 A HA -0.124 4.196 4.320 0.000 0.000 0.216 101 A C 1.158 178.798 177.584 0.094 0.000 1.154 101 A CA 1.606 53.694 52.037 0.084 0.000 0.701 101 A CB -1.130 17.907 19.000 0.061 0.000 0.789 101 A HN 0.658 nan 8.150 nan 0.000 0.465 102 D N -1.694 118.782 120.400 0.127 0.000 2.462 102 D HA 0.334 4.975 4.640 0.000 0.000 0.221 102 D C -0.252 176.153 176.300 0.175 0.000 1.173 102 D CA -0.207 53.881 54.000 0.147 0.000 0.831 102 D CB -0.026 40.872 40.800 0.163 0.000 1.001 102 D HN 0.217 nan 8.370 nan 0.000 0.499 103 L N 0.471 121.776 121.223 0.137 0.000 2.408 103 L HA 0.548 4.888 4.340 0.000 0.000 0.268 103 L C -1.483 175.396 176.870 0.015 0.000 0.986 103 L CA -1.103 53.781 54.840 0.074 0.000 0.820 103 L CB 2.372 44.468 42.059 0.061 0.000 1.303 103 L HN -0.110 nan 8.230 nan 0.000 0.411 104 V N 3.794 123.682 119.914 -0.043 0.000 2.628 104 V HA 0.959 5.079 4.120 0.000 0.000 0.306 104 V C -0.018 175.859 176.094 -0.362 0.000 1.045 104 V CA 0.144 62.302 62.300 -0.238 0.000 0.905 104 V CB 1.779 33.422 31.823 -0.300 0.000 0.997 104 V HN 0.870 nan 8.190 nan 0.000 0.436 105 G N 4.243 112.685 108.800 -0.598 0.000 2.454 105 G HA2 0.682 4.642 3.960 0.000 0.000 0.329 105 G HA3 0.682 4.642 3.960 0.000 0.000 0.329 105 G C -2.030 172.212 174.900 -1.097 0.000 1.177 105 G CA -0.674 44.017 45.100 -0.682 0.000 0.951 105 G HN 0.751 nan 8.290 nan 0.000 0.485 106 W N 0.689 121.711 121.300 -0.463 0.000 2.968 106 W HA 0.458 5.118 4.660 0.000 0.000 0.337 106 W C -0.748 175.570 176.519 -0.335 0.000 1.060 106 W CA -0.810 56.269 57.345 -0.443 0.000 1.240 106 W CB 2.108 31.347 29.460 -0.368 0.000 1.370 106 W HN 0.455 nan 8.180 nan 0.000 0.459 107 L N 5.110 126.302 121.223 -0.052 0.000 2.276 107 L HA 0.546 4.886 4.340 0.000 0.000 0.286 107 L C -0.532 176.434 176.870 0.160 0.000 1.061 107 L CA 0.439 55.276 54.840 -0.005 0.000 0.807 107 L CB 0.245 42.263 42.059 -0.067 0.000 1.177 107 L HN 0.299 nan 8.230 nan 0.000 0.429 108 D N 3.220 123.701 120.400 0.134 0.000 2.419 108 D HA 0.540 5.180 4.640 0.000 0.000 0.234 108 D C 0.018 176.401 176.300 0.138 0.000 1.014 108 D CA -0.274 53.827 54.000 0.168 0.000 0.919 108 D CB 1.806 42.663 40.800 0.094 0.000 1.366 108 D HN 0.700 nan 8.370 nan 0.000 0.490 109 G N -0.153 108.720 108.800 0.121 0.000 2.494 109 G HA2 0.454 4.414 3.960 0.000 0.000 0.270 109 G HA3 0.454 4.414 3.960 0.000 0.000 0.270 109 G C -0.346 174.585 174.900 0.052 0.000 1.423 109 G CA -0.523 44.627 45.100 0.084 0.000 1.055 109 G HN 0.270 nan 8.290 nan 0.000 0.536 110 R N -0.662 119.861 120.500 0.038 0.000 2.494 110 R HA 0.364 4.704 4.340 0.000 0.000 0.305 110 R C 0.988 177.294 176.300 0.010 0.000 0.959 110 R CA -0.409 55.704 56.100 0.023 0.000 0.864 110 R CB 1.849 32.162 30.300 0.021 0.000 1.159 110 R HN 0.509 nan 8.270 nan 0.000 0.446 111 S N 1.189 116.892 115.700 0.006 0.000 2.392 111 S HA -0.188 4.282 4.470 0.000 0.000 0.232 111 S C 1.489 176.087 174.600 -0.004 0.000 1.041 111 S CA 2.060 60.260 58.200 -0.001 0.000 1.026 111 S CB 0.043 63.242 63.200 -0.002 0.000 0.845 111 S HN 0.658 nan 8.310 nan 0.000 0.465 112 S N 0.897 116.595 115.700 -0.003 0.000 2.383 112 S HA 0.027 4.498 4.470 0.000 0.000 0.229 112 S C 1.674 176.266 174.600 -0.014 0.000 1.030 112 S CA 1.303 59.499 58.200 -0.007 0.000 1.002 112 S CB -0.293 62.904 63.200 -0.005 0.000 0.829 112 S HN 0.486 nan 8.310 nan 0.000 0.467 113 L N 0.490 121.705 121.223 -0.014 0.000 2.202 113 L HA 0.128 4.468 4.340 0.000 0.000 0.205 113 L C 2.730 179.585 176.870 -0.025 0.000 1.083 113 L CA 0.777 55.602 54.840 -0.026 0.000 0.790 113 L CB -0.648 41.395 42.059 -0.026 0.000 0.942 113 L HN 0.273 nan 8.230 nan 0.000 0.452 114 A N 0.588 123.399 122.820 -0.015 0.000 1.940 114 A HA -0.205 4.115 4.320 0.000 0.000 0.219 114 A C 2.295 179.870 177.584 -0.015 0.000 1.176 114 A CA 1.458 53.487 52.037 -0.014 0.000 0.631 114 A CB -0.492 18.501 19.000 -0.012 0.000 0.814 114 A HN 0.332 nan 8.150 nan 0.000 0.446 115 R N -0.795 119.696 120.500 -0.015 0.000 2.328 115 R HA 0.108 4.448 4.340 0.000 0.000 0.207 115 R C 0.794 177.083 176.300 -0.018 0.000 1.056 115 R CA 0.653 56.744 56.100 -0.015 0.000 1.016 115 R CB -0.242 30.051 30.300 -0.012 0.000 0.872 115 R HN 0.500 nan 8.270 nan 0.000 0.471 116 L N -1.119 120.089 121.223 -0.025 0.000 2.728 116 L HA 0.298 4.638 4.340 0.000 0.000 0.238 116 L C 1.019 177.866 176.870 -0.038 0.000 1.143 116 L CA 0.124 54.944 54.840 -0.033 0.000 0.937 116 L CB 0.808 42.842 42.059 -0.041 0.000 1.225 116 L HN 0.341 nan 8.230 nan 0.000 0.507 117 G N 0.917 109.700 108.800 -0.029 0.000 2.175 117 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 117 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 117 G C -0.088 174.794 174.900 -0.029 0.000 0.982 117 G CA -0.116 44.969 45.100 -0.025 0.000 0.641 117 G HN 0.164 nan 8.290 nan 0.000 0.527 118 L N 2.170 123.368 121.223 -0.042 0.000 2.325 118 L HA 0.713 5.053 4.340 0.000 0.000 0.284 118 L C 0.742 177.620 176.870 0.013 0.000 1.089 118 L CA -0.164 54.649 54.840 -0.044 0.000 0.836 118 L CB 0.312 42.307 42.059 -0.106 0.000 1.184 118 L HN 0.240 nan 8.230 nan 0.000 0.444 119 M N 5.563 125.206 119.600 0.072 0.000 2.188 119 M HA 0.221 4.701 4.480 0.000 0.000 0.357 119 M C 0.999 177.407 176.300 0.180 0.000 1.204 119 M CA -0.510 54.827 55.300 0.061 0.000 1.095 119 M CB 1.487 34.124 32.600 0.063 0.000 1.604 119 M HN 0.577 nan 8.290 nan 0.000 0.464 120 V N -0.638 119.353 119.914 0.128 0.000 3.650 120 V HA 0.204 4.324 4.120 0.000 0.000 0.271 120 V C -0.084 176.093 176.094 0.139 0.000 1.281 120 V CA 0.604 63.067 62.300 0.272 0.000 1.120 120 V CB -1.363 30.622 31.823 0.271 0.000 0.856 120 V HN 1.044 nan 8.190 nan 0.000 0.443 121 H N -3.098 116.013 119.070 0.068 0.000 2.990 121 H HA 0.749 5.305 4.556 0.000 0.000 0.336 121 H C -1.351 173.983 175.328 0.010 0.000 1.306 121 H CA -0.836 55.218 56.048 0.010 0.000 1.118 121 H CB 1.786 31.545 29.762 -0.004 0.000 1.856 121 H HN -0.194 nan 8.280 nan 0.000 0.538 122 V N 2.489 122.493 119.914 0.150 0.000 2.572 122 V HA 0.210 4.330 4.120 0.000 0.000 0.274 122 V C 0.571 176.742 176.094 0.128 0.000 1.075 122 V CA 0.521 62.851 62.300 0.051 0.000 1.237 122 V CB -0.403 31.422 31.823 0.004 0.000 1.517 122 V HN 1.353 nan 8.190 nan 0.000 0.616 123 T N -1.625 113.103 114.554 0.289 0.000 6.412 123 T HA -0.208 4.142 4.350 0.000 0.000 0.279 123 T C 0.176 174.956 174.700 0.133 0.000 2.177 123 T CA 1.085 63.291 62.100 0.178 0.000 3.599 123 T CB -1.766 67.140 68.868 0.063 0.000 1.259 123 T HN 1.705 nan 8.240 nan 0.000 1.146 124 A N 1.461 124.352 122.820 0.117 0.000 2.328 124 A HA 0.767 5.087 4.320 0.000 0.000 0.318 124 A C 0.271 177.819 177.584 -0.061 0.000 1.347 124 A CA -0.043 52.016 52.037 0.036 0.000 0.842 124 A CB 0.168 19.162 19.000 -0.011 0.000 1.148 124 A HN 1.203 nan 8.150 nan 0.000 0.499 125 H N 0.147 119.036 119.070 -0.302 0.000 2.885 125 H HA 0.417 4.973 4.556 0.000 0.000 0.254 125 H C 0.290 175.471 175.328 -0.244 0.000 1.185 125 H CA -0.468 55.328 56.048 -0.420 0.000 1.029 125 H CB 0.165 29.432 29.762 -0.825 0.000 1.743 125 H HN 0.491 nan 8.280 nan 0.000 0.632 126 R N 1.799 122.010 120.500 -0.481 0.000 2.349 126 R HA 0.283 4.623 4.340 0.000 0.000 0.299 126 R C -0.858 175.000 176.300 -0.737 0.000 1.027 126 R CA -0.748 54.860 56.100 -0.821 0.000 0.958 126 R CB 0.669 30.551 30.300 -0.697 0.000 1.047 126 R HN 0.235 nan 8.270 nan 0.000 0.468 127 I N 4.232 124.302 120.570 -0.834 0.000 2.330 127 I HA 0.214 4.384 4.170 0.000 0.000 0.289 127 I C 0.071 175.851 176.117 -0.561 0.000 1.001 127 I CA -0.617 60.233 61.300 -0.750 0.000 1.193 127 I CB 1.111 38.733 38.000 -0.630 0.000 1.345 127 I HN 0.552 nan 8.210 nan 0.000 0.461 128 D N 8.212 128.349 120.400 -0.439 0.000 2.339 128 D HA 0.206 4.846 4.640 0.000 0.000 0.245 128 D C -2.161 174.126 176.300 -0.022 0.000 1.115 128 D CA -0.827 53.049 54.000 -0.206 0.000 0.917 128 D CB 1.092 41.835 40.800 -0.094 0.000 1.192 128 D HN 0.249 nan 8.370 nan 0.000 0.428 129 P HA 0.009 nan 4.420 nan 0.000 0.265 129 P C 0.771 178.163 177.300 0.155 0.000 1.193 129 P CA 0.320 63.467 63.100 0.079 0.000 0.765 129 P CB 0.573 32.313 31.700 0.066 0.000 0.823 130 G N 1.569 110.462 108.800 0.155 0.000 2.179 130 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 130 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 130 G C 0.014 175.042 174.900 0.214 0.000 0.977 130 G CA -0.228 44.971 45.100 0.165 0.000 0.641 130 G HN 0.644 nan 8.290 nan 0.000 0.533 131 W N 1.301 122.627 121.300 0.044 0.000 2.181 131 W HA 0.591 5.251 4.660 0.000 0.000 0.335 131 W C -0.217 176.310 176.519 0.013 0.000 1.310 131 W CA 0.720 58.058 57.345 -0.012 0.000 1.226 131 W CB 1.213 30.575 29.460 -0.162 0.000 1.155 131 W HN 0.345 nan 8.180 nan 0.000 0.565 132 S N 3.739 118.813 115.700 -1.043 0.000 2.720 132 S HA 0.691 5.162 4.470 0.000 0.000 0.278 132 S C -0.452 173.545 174.600 -1.005 0.000 1.172 132 S CA 0.333 58.084 58.200 -0.748 0.000 1.019 132 S CB 0.598 63.592 63.200 -0.344 0.000 1.049 132 S HN 1.115 nan 8.310 nan 0.000 0.483 133 G N 2.141 110.613 108.800 -0.547 0.000 2.361 133 G HA2 0.211 4.171 3.960 0.000 0.000 0.305 133 G HA3 0.211 4.171 3.960 0.000 0.000 0.305 133 G C -0.796 174.226 174.900 0.203 0.000 1.367 133 G CA -0.456 44.510 45.100 -0.225 0.000 0.951 133 G HN 0.903 nan 8.290 nan 0.000 0.615 134 C N -0.220 119.176 119.300 0.160 0.000 2.657 134 C HA 0.579 5.039 4.460 0.000 0.000 0.404 134 C C 1.044 176.174 174.990 0.234 0.000 1.291 134 C CA -0.020 59.095 59.018 0.161 0.000 2.218 134 C CB -0.430 27.342 27.740 0.053 0.000 2.687 134 C HN 0.521 nan 8.230 nan 0.000 0.634 135 I N 2.235 122.853 120.570 0.080 0.000 2.353 135 I HA 0.254 4.424 4.170 0.000 0.000 0.293 135 I C -0.054 175.982 176.117 -0.136 0.000 0.992 135 I CA -0.064 61.194 61.300 -0.069 0.000 1.268 135 I CB 1.026 38.929 38.000 -0.162 0.000 1.387 135 I HN 0.331 nan 8.210 nan 0.000 0.478 136 V N 7.596 127.398 119.914 -0.188 0.000 2.530 136 V HA 0.233 4.353 4.120 0.000 0.000 0.282 136 V C 0.185 176.116 176.094 -0.271 0.000 1.048 136 V CA -0.318 61.844 62.300 -0.229 0.000 0.997 136 V CB 1.024 32.713 31.823 -0.224 0.000 0.987 136 V HN 0.431 nan 8.190 nan 0.000 0.477 137 L N 5.128 126.144 121.223 -0.346 0.000 2.307 137 L HA 0.543 4.884 4.340 0.000 0.000 0.284 137 L C -0.298 176.309 176.870 -0.438 0.000 1.023 137 L CA -0.582 53.998 54.840 -0.433 0.000 0.810 137 L CB 1.449 43.072 42.059 -0.728 0.000 1.231 137 L HN 0.601 nan 8.230 nan 0.000 0.423 138 D N 4.249 124.508 120.400 -0.236 0.000 2.443 138 D HA 0.276 4.916 4.640 0.000 0.000 0.221 138 D C -0.480 175.839 176.300 0.031 0.000 1.097 138 D CA -0.129 53.824 54.000 -0.079 0.000 0.865 138 D CB 0.871 41.688 40.800 0.029 0.000 1.034 138 D HN 0.218 nan 8.370 nan 0.000 0.511 139 F N 1.699 121.715 119.950 0.110 0.000 2.412 139 F HA 0.228 4.756 4.527 0.000 0.000 0.348 139 F C 0.078 176.002 175.800 0.208 0.000 1.102 139 F CA -0.794 57.279 58.000 0.121 0.000 1.196 139 F CB 0.886 39.945 39.000 0.098 0.000 1.144 139 F HN 0.292 nan 8.300 nan 0.000 0.541 140 Y N 3.656 124.107 120.300 0.252 0.000 2.406 140 Y HA 0.304 4.854 4.550 0.000 0.000 0.340 140 Y C -0.907 175.044 175.900 0.084 0.000 0.975 140 Y CA -1.355 56.830 58.100 0.142 0.000 1.056 140 Y CB 1.212 39.718 38.460 0.077 0.000 1.210 140 Y HN 0.490 nan 8.280 nan 0.000 0.448 141 N N 2.737 121.137 118.700 -0.500 0.000 2.462 141 N HA 0.107 4.847 4.740 0.000 0.000 0.242 141 N C -0.020 175.169 175.510 -0.535 0.000 1.010 141 N CA 0.278 53.100 53.050 -0.379 0.000 0.939 141 N CB 1.070 39.413 38.487 -0.240 0.000 1.127 141 N HN 0.669 nan 8.380 nan 0.000 0.509 142 S N 0.962 116.534 115.700 -0.213 0.000 2.556 142 S HA 0.249 4.719 4.470 0.000 0.000 0.216 142 S C 1.011 175.591 174.600 -0.034 0.000 0.970 142 S CA -0.317 57.859 58.200 -0.040 0.000 0.912 142 S CB 0.013 63.308 63.200 0.157 0.000 0.790 142 S HN 0.428 nan 8.310 nan 0.000 0.504 143 G N 1.219 109.979 108.800 -0.067 0.000 2.510 143 G HA2 0.445 4.405 3.960 0.000 0.000 0.280 143 G HA3 0.445 4.405 3.960 0.000 0.000 0.280 143 G C 0.441 175.316 174.900 -0.041 0.000 1.386 143 G CA -0.660 44.414 45.100 -0.043 0.000 1.047 143 G HN 0.132 nan 8.290 nan 0.000 0.527 144 K N -1.270 119.112 120.400 -0.029 0.000 2.354 144 K HA 0.280 4.600 4.320 0.000 0.000 0.194 144 K C 0.187 176.776 176.600 -0.018 0.000 1.045 144 K CA 0.091 56.367 56.287 -0.018 0.000 1.026 144 K CB 0.213 32.706 32.500 -0.012 0.000 0.866 144 K HN 0.165 nan 8.250 nan 0.000 0.530 145 L N 1.638 122.844 121.223 -0.029 0.000 2.346 145 L HA 0.366 4.706 4.340 0.000 0.000 0.274 145 L C -2.510 174.327 176.870 -0.055 0.000 1.007 145 L CA -2.206 52.616 54.840 -0.029 0.000 0.818 145 L CB 1.748 43.790 42.059 -0.029 0.000 1.284 145 L HN -0.196 nan 8.230 nan 0.000 0.424 146 P HA 0.109 nan 4.420 nan 0.000 0.266 146 P C -1.198 176.031 177.300 -0.119 0.000 1.195 146 P CA 0.172 63.164 63.100 -0.181 0.000 0.768 146 P CB 0.322 31.837 31.700 -0.307 0.000 0.838 147 L N 1.922 123.063 121.223 -0.137 0.000 2.333 147 L HA 0.603 4.943 4.340 0.000 0.000 0.280 147 L C 0.360 177.159 176.870 -0.119 0.000 1.004 147 L CA -1.089 53.686 54.840 -0.108 0.000 0.820 147 L CB 1.740 43.719 42.059 -0.132 0.000 1.247 147 L HN 0.304 nan 8.230 nan 0.000 0.416 148 A N 5.724 128.479 122.820 -0.107 0.000 2.310 148 A HA 0.632 4.953 4.320 0.000 0.000 0.300 148 A C -0.364 177.093 177.584 -0.210 0.000 1.269 148 A CA -0.284 51.598 52.037 -0.258 0.000 0.909 148 A CB -0.023 18.858 19.000 -0.197 0.000 1.144 148 A HN 0.670 nan 8.150 nan 0.000 0.540 149 L N 3.484 124.576 121.223 -0.218 0.000 2.307 149 L HA 0.550 4.890 4.340 0.000 0.000 0.284 149 L C 0.345 177.171 176.870 -0.074 0.000 1.023 149 L CA -0.366 54.407 54.840 -0.111 0.000 0.810 149 L CB 1.401 43.421 42.059 -0.066 0.000 1.231 149 L HN 0.720 nan 8.230 nan 0.000 0.423 150 R N 3.063 123.557 120.500 -0.010 0.000 2.562 150 R HA 0.455 4.795 4.340 0.000 0.000 0.298 150 R C -2.560 173.800 176.300 0.100 0.000 0.961 150 R CA -2.010 54.106 56.100 0.027 0.000 0.881 150 R CB 1.780 32.077 30.300 -0.005 0.000 1.159 150 R HN 0.277 nan 8.270 nan 0.000 0.450 151 P HA -0.052 nan 4.420 nan 0.000 0.264 151 P C 0.651 177.998 177.300 0.078 0.000 1.183 151 P CA 1.113 64.293 63.100 0.133 0.000 0.763 151 P CB 0.625 32.403 31.700 0.129 0.000 0.807 152 G N 1.811 110.651 108.800 0.065 0.000 2.234 152 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 152 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 152 G C 0.245 175.171 174.900 0.044 0.000 0.997 152 G CA 0.260 45.388 45.100 0.047 0.000 0.623 152 G HN 0.660 nan 8.290 nan 0.000 0.514 153 M N 0.782 120.412 119.600 0.050 0.000 2.240 153 M HA 0.673 5.153 4.480 0.000 0.000 0.333 153 M C 0.500 176.827 176.300 0.045 0.000 1.110 153 M CA -0.265 55.058 55.300 0.039 0.000 1.173 153 M CB 0.542 33.160 32.600 0.030 0.000 1.458 153 M HN 0.024 nan 8.290 nan 0.000 0.458 154 L N 2.627 123.872 121.223 0.036 0.000 2.410 154 L HA 0.116 4.456 4.340 0.000 0.000 0.273 154 L C 0.581 177.480 176.870 0.049 0.000 1.144 154 L CA -0.029 54.835 54.840 0.040 0.000 0.863 154 L CB 0.676 42.754 42.059 0.031 0.000 1.140 154 L HN 0.836 nan 8.230 nan 0.000 0.463 155 I N 1.121 121.732 120.570 0.069 0.000 4.456 155 I HA 0.412 4.582 4.170 0.000 0.000 0.329 155 I C 0.671 176.850 176.117 0.104 0.000 1.313 155 I CA 0.328 61.690 61.300 0.102 0.000 1.205 155 I CB 0.832 38.939 38.000 0.177 0.000 1.179 155 I HN 0.620 nan 8.210 nan 0.000 0.419 156 G N 0.131 108.976 108.800 0.076 0.000 2.494 156 G HA2 0.725 4.685 3.960 0.000 0.000 0.308 156 G HA3 0.725 4.685 3.960 0.000 0.000 0.308 156 G C -1.904 173.022 174.900 0.043 0.000 1.263 156 G CA -0.043 45.097 45.100 0.068 0.000 0.840 156 G HN 0.355 nan 8.290 nan 0.000 0.479 157 A N -0.753 122.086 122.820 0.032 0.000 2.520 157 A HA 0.776 5.096 4.320 0.000 0.000 0.298 157 A C -1.301 176.259 177.584 -0.040 0.000 1.051 157 A CA -0.464 51.577 52.037 0.007 0.000 0.690 157 A CB 1.310 20.317 19.000 0.012 0.000 1.281 157 A HN 0.849 nan 8.150 nan 0.000 0.402 158 L N 2.110 123.276 121.223 -0.094 0.000 2.317 158 L HA 0.682 5.022 4.340 0.000 0.000 0.281 158 L C 0.572 177.197 176.870 -0.408 0.000 1.024 158 L CA -0.498 54.173 54.840 -0.283 0.000 0.810 158 L CB 2.070 43.931 42.059 -0.330 0.000 1.240 158 L HN 0.897 nan 8.230 nan 0.000 0.427 159 S N 1.362 116.764 115.700 -0.496 0.000 2.648 159 S HA 0.810 5.280 4.470 0.000 0.000 0.305 159 S C -0.937 173.184 174.600 -0.797 0.000 1.094 159 S CA -0.688 57.235 58.200 -0.462 0.000 0.983 159 S CB 1.783 64.911 63.200 -0.119 0.000 1.101 159 S HN 0.287 nan 8.310 nan 0.000 0.514 160 F N -0.032 119.915 119.950 -0.004 0.000 2.556 160 F HA 0.603 5.130 4.527 0.000 0.000 0.314 160 F C 0.073 175.836 175.800 -0.061 0.000 1.106 160 F CA -0.553 57.395 58.000 -0.087 0.000 0.911 160 F CB 2.205 41.063 39.000 -0.237 0.000 1.190 160 F HN 0.744 nan 8.300 nan 0.000 0.448 161 E N 3.994 124.278 120.200 0.140 0.000 2.241 161 E HA 0.428 4.778 4.350 0.000 0.000 0.263 161 E C -2.782 173.849 176.600 0.052 0.000 0.882 161 E CA -2.595 53.873 56.400 0.114 0.000 0.769 161 E CB 2.095 31.955 29.700 0.267 0.000 1.185 161 E HN 0.167 nan 8.360 nan 0.000 0.415 162 P HA -0.014 nan 4.420 nan 0.000 0.266 162 P C -0.591 176.764 177.300 0.092 0.000 1.195 162 P CA 0.323 63.461 63.100 0.063 0.000 0.768 162 P CB 0.488 32.252 31.700 0.107 0.000 0.838 163 L N 1.610 122.895 121.223 0.102 0.000 2.456 163 L HA 0.170 4.510 4.340 0.000 0.000 0.257 163 L C 1.841 178.763 176.870 0.087 0.000 1.162 163 L CA -0.158 54.736 54.840 0.091 0.000 0.808 163 L CB 0.452 42.560 42.059 0.082 0.000 1.136 163 L HN 0.415 nan 8.230 nan 0.000 0.466 164 S N -0.754 114.990 115.700 0.072 0.000 2.469 164 S HA 0.083 4.554 4.470 0.000 0.000 0.238 164 S C 0.630 175.265 174.600 0.059 0.000 0.998 164 S CA 0.407 58.644 58.200 0.062 0.000 0.957 164 S CB -0.260 62.971 63.200 0.051 0.000 0.764 164 S HN 0.910 nan 8.310 nan 0.000 0.514 165 G N 0.704 109.542 108.800 0.063 0.000 2.495 165 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 165 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 165 G C -3.496 171.442 174.900 0.063 0.000 1.397 165 G CA -1.102 44.033 45.100 0.059 0.000 0.790 165 G HN 0.068 nan 8.290 nan 0.000 0.486 166 P HA 0.421 nan 4.420 nan 0.000 0.268 166 P C 0.194 177.524 177.300 0.050 0.000 1.204 166 P CA 0.206 63.340 63.100 0.057 0.000 0.768 166 P CB 1.082 32.808 31.700 0.043 0.000 0.842 167 A N 3.508 126.361 122.820 0.054 0.000 2.511 167 A HA 0.117 4.437 4.320 0.000 0.000 0.242 167 A C 1.529 179.137 177.584 0.040 0.000 1.069 167 A CA -0.285 51.781 52.037 0.049 0.000 0.763 167 A CB -0.178 18.857 19.000 0.057 0.000 1.001 167 A HN 0.412 nan 8.150 nan 0.000 0.498 168 V N 2.983 122.917 119.914 0.033 0.000 2.591 168 V HA -0.046 4.074 4.120 0.000 0.000 0.249 168 V C 1.426 177.534 176.094 0.022 0.000 1.053 168 V CA 1.607 63.922 62.300 0.024 0.000 1.068 168 V CB -0.565 31.270 31.823 0.020 0.000 0.689 168 V HN 0.790 nan 8.190 nan 0.000 0.462 169 R N 0.896 121.413 120.500 0.028 0.000 2.724 169 R HA 0.289 4.630 4.340 0.000 0.000 0.284 169 R C -2.528 173.799 176.300 0.045 0.000 1.481 169 R CA -1.335 54.780 56.100 0.024 0.000 1.652 169 R CB 0.810 31.120 30.300 0.017 0.000 1.175 169 R HN 0.384 nan 8.270 nan 0.000 0.613 170 P HA -0.024 nan 4.420 nan 0.000 0.276 170 P C 0.158 177.529 177.300 0.119 0.000 1.261 170 P CA -0.405 62.754 63.100 0.098 0.000 0.800 170 P CB 0.857 32.609 31.700 0.087 0.000 1.066 171 Y N 1.623 121.960 120.300 0.062 0.000 2.224 171 Y HA -0.242 4.309 4.550 0.000 0.000 0.289 171 Y C 2.266 178.193 175.900 0.044 0.000 1.146 171 Y CA 2.417 60.568 58.100 0.085 0.000 1.182 171 Y CB -0.529 38.040 38.460 0.182 0.000 0.983 171 Y HN 0.387 nan 8.280 nan 0.000 0.524 172 N N 0.166 118.932 118.700 0.109 0.000 2.453 172 N HA -0.162 4.578 4.740 0.000 0.000 0.183 172 N C 1.355 176.833 175.510 -0.052 0.000 1.041 172 N CA 1.292 54.344 53.050 0.004 0.000 0.900 172 N CB -0.482 38.013 38.487 0.013 0.000 0.961 172 N HN 0.400 nan 8.380 nan 0.000 0.443 173 R N -0.332 120.140 120.500 -0.045 0.000 2.334 173 R HA 0.233 4.573 4.340 0.000 0.000 0.212 173 R C 0.151 176.404 176.300 -0.080 0.000 0.897 173 R CA -0.300 55.769 56.100 -0.051 0.000 1.056 173 R CB 0.539 30.825 30.300 -0.023 0.000 1.046 173 R HN 0.113 nan 8.270 nan 0.000 0.513 174 R N 1.535 121.956 120.500 -0.131 0.000 2.267 174 R HA -0.013 4.327 4.340 0.000 0.000 0.319 174 R C 0.988 177.190 176.300 -0.163 0.000 1.067 174 R CA -0.049 55.964 56.100 -0.145 0.000 0.936 174 R CB 0.867 31.051 30.300 -0.194 0.000 1.006 174 R HN 0.303 nan 8.270 nan 0.000 0.452 175 E N 1.959 122.093 120.200 -0.110 0.000 2.077 175 E HA -0.238 4.113 4.350 0.000 0.000 0.193 175 E C 0.542 177.073 176.600 -0.114 0.000 0.989 175 E CA 1.629 57.970 56.400 -0.099 0.000 0.800 175 E CB -0.007 29.653 29.700 -0.067 0.000 0.746 175 E HN 0.616 nan 8.360 nan 0.000 0.452 176 D N 1.246 121.579 120.400 -0.112 0.000 2.328 176 D HA 0.119 4.759 4.640 0.000 0.000 0.226 176 D C 0.139 176.350 176.300 -0.149 0.000 1.066 176 D CA 0.129 54.065 54.000 -0.107 0.000 0.861 176 D CB -0.119 40.640 40.800 -0.069 0.000 0.912 176 D HN 0.308 nan 8.370 nan 0.000 0.521 177 A N 0.791 123.461 122.820 -0.249 0.000 2.520 177 A HA 0.106 4.426 4.320 0.000 0.000 0.245 177 A C 1.116 178.557 177.584 -0.238 0.000 1.072 177 A CA -0.176 51.625 52.037 -0.394 0.000 0.761 177 A CB 0.382 18.796 19.000 -0.978 0.000 1.004 177 A HN 0.142 nan 8.150 nan 0.000 0.499 178 K N 1.132 121.428 120.400 -0.173 0.000 2.262 178 K HA 0.047 4.367 4.320 0.000 0.000 0.200 178 K C -0.216 176.141 176.600 -0.405 0.000 1.049 178 K CA 1.214 57.260 56.287 -0.402 0.000 0.979 178 K CB 0.156 32.181 32.500 -0.792 0.000 0.773 178 K HN 0.831 nan 8.250 nan 0.000 0.474 179 Y N 0.841 121.355 120.300 0.357 0.000 2.696 179 Y HA 0.251 4.801 4.550 0.000 0.000 0.260 179 Y C -0.283 175.828 175.900 0.352 0.000 1.165 179 Y CA -0.837 57.491 58.100 0.379 0.000 1.189 179 Y CB 0.372 39.098 38.460 0.444 0.000 1.180 179 Y HN -0.258 nan 8.280 nan 0.000 0.538 180 R N 1.581 122.274 120.500 0.321 0.000 2.502 180 R HA -0.051 4.289 4.340 0.000 0.000 0.292 180 R C 0.118 176.373 176.300 -0.075 0.000 0.998 180 R CA 0.558 56.698 56.100 0.066 0.000 1.056 180 R CB -0.285 30.004 30.300 -0.018 0.000 0.939 180 R HN 0.555 nan 8.270 nan 0.000 0.411 181 N N 1.142 119.683 118.700 -0.265 0.000 2.738 181 N HA -0.250 4.490 4.740 0.000 0.000 0.249 181 N C -0.489 174.961 175.510 -0.100 0.000 1.047 181 N CA 0.472 53.394 53.050 -0.214 0.000 0.707 181 N CB -0.632 37.776 38.487 -0.131 0.000 0.937 181 N HN 0.665 nan 8.380 nan 0.000 0.545 182 Q N 0.517 120.281 119.800 -0.061 0.000 2.327 182 Q HA 0.137 4.477 4.340 0.000 0.000 0.254 182 Q C 0.368 176.393 176.000 0.040 0.000 0.952 182 Q CA 0.091 55.942 55.803 0.080 0.000 0.884 182 Q CB 1.043 29.936 28.738 0.258 0.000 1.224 182 Q HN 0.476 nan 8.270 nan 0.000 0.422 183 Q N 2.102 121.919 119.800 0.028 0.000 2.471 183 Q HA 0.270 4.611 4.340 0.000 0.000 0.259 183 Q C 0.359 176.352 176.000 -0.013 0.000 0.850 183 Q CA 0.471 56.276 55.803 0.003 0.000 0.981 183 Q CB 1.150 29.883 28.738 -0.009 0.000 1.180 183 Q HN 0.846 nan 8.270 nan 0.000 0.571 184 G N -0.059 108.732 108.800 -0.016 0.000 2.736 184 G HA2 0.532 4.493 3.960 0.000 0.000 0.229 184 G HA3 0.532 4.493 3.960 0.000 0.000 0.229 184 G C -0.802 174.054 174.900 -0.074 0.000 1.380 184 G CA -0.194 44.877 45.100 -0.049 0.000 1.040 184 G HN 0.200 nan 8.290 nan 0.000 0.568 185 A N 0.082 122.838 122.820 -0.106 0.000 2.981 185 A HA 0.494 4.815 4.320 0.000 0.000 0.280 185 A C 0.147 177.686 177.584 -0.075 0.000 1.743 185 A CA -0.235 51.723 52.037 -0.132 0.000 1.430 185 A CB -0.812 18.085 19.000 -0.171 0.000 1.085 185 A HN 0.444 nan 8.150 nan 0.000 0.597 186 V N 2.261 122.150 119.914 -0.041 0.000 2.521 186 V HA 0.326 4.446 4.120 0.000 0.000 0.286 186 V C 1.167 177.269 176.094 0.013 0.000 1.034 186 V CA 0.153 62.465 62.300 0.020 0.000 1.045 186 V CB 0.513 32.397 31.823 0.102 0.000 0.974 186 V HN 0.898 nan 8.190 nan 0.000 0.480 187 A N 4.397 127.237 122.820 0.033 0.000 2.386 187 A HA 0.395 4.716 4.320 0.000 0.000 0.246 187 A C 0.843 178.513 177.584 0.145 0.000 1.089 187 A CA 0.112 52.175 52.037 0.043 0.000 0.790 187 A CB 0.202 19.210 19.000 0.014 0.000 1.042 187 A HN 0.941 nan 8.150 nan 0.000 0.497 188 S N -0.639 115.151 115.700 0.150 0.000 2.563 188 S HA 0.052 4.522 4.470 0.000 0.000 0.294 188 S C 0.726 175.450 174.600 0.207 0.000 1.279 188 S CA 0.162 58.491 58.200 0.215 0.000 1.069 188 S CB -0.126 63.178 63.200 0.173 0.000 0.828 188 S HN 0.547 nan 8.310 nan 0.000 0.497 189 R N 3.718 124.368 120.500 0.251 0.000 2.696 189 R HA 0.247 4.587 4.340 0.000 0.000 0.355 189 R C 1.102 177.421 176.300 0.031 0.000 1.138 189 R CA -0.280 55.859 56.100 0.065 0.000 1.059 189 R CB -0.115 30.119 30.300 -0.111 0.000 1.380 189 R HN 0.654 nan 8.270 nan 0.000 0.578 190 I N 2.402 123.022 120.570 0.083 0.000 2.423 190 I HA -0.288 3.882 4.170 0.000 0.000 0.254 190 I C 1.696 177.830 176.117 0.028 0.000 1.151 190 I CA 1.670 63.008 61.300 0.063 0.000 1.421 190 I CB -0.010 38.036 38.000 0.076 0.000 1.079 190 I HN 0.269 nan 8.210 nan 0.000 0.431 191 D N 0.011 120.422 120.400 0.018 0.000 2.309 191 D HA -0.218 4.422 4.640 0.000 0.000 0.212 191 D C 1.450 177.743 176.300 -0.011 0.000 0.968 191 D CA 0.891 54.892 54.000 0.002 0.000 0.882 191 D CB -0.510 40.290 40.800 -0.001 0.000 0.918 191 D HN 0.331 nan 8.370 nan 0.000 0.503 192 K N 0.386 120.771 120.400 -0.025 0.000 2.418 192 K HA 0.040 4.360 4.320 0.000 0.000 0.195 192 K C 0.396 176.977 176.600 -0.032 0.000 1.035 192 K CA -0.087 56.175 56.287 -0.042 0.000 1.003 192 K CB -0.106 32.346 32.500 -0.079 0.000 0.793 192 K HN 0.172 nan 8.250 nan 0.000 0.494 193 D N 0.000 120.391 120.400 -0.015 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 193 D CB 0.000 40.808 40.800 0.013 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683