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 3dh8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLRLSAPGQL DDDLCLLGDV QVPVFLLRLG EASWALVEGG ISRDAELVWA DATA SEQUENCE DLCRWVADPS QVHYWLITHK HYDHCGLLPY LCPRLPNVQV LASERTCQAW DATA SEQUENCE KSESAVRVVE RLNRQLLRAE QRLPEACAWD ALPVRAVADG EWLELGPRHR DATA SEQUENCE LQVIEAHGHS DDHVVFYDVR RRRLFCGDAL GAFDEAEGVW RPLVFDDMEA DATA SEQUENCE YLESLERLQR LPTLLQLIPG HGGLLRGRLA ADGAESAYTE CLRLCRRLLW DATA SEQUENCE RQSMGESLDE LSEELHRAWG GQSVDFLPGE LHLGSMRRML EILSRQAXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS DATA SEQUENCE H 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 0.000 176.404 176.300 0.173 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 1.529 123.002 121.223 0.417 0.000 2.599 2 L HA 0.322 4.662 4.340 -0.000 0.000 0.230 2 L C 0.749 177.624 176.870 0.008 0.000 1.141 2 L CA 0.429 55.362 54.840 0.155 0.000 0.877 2 L CB -0.064 42.036 42.059 0.067 0.000 1.009 2 L HN 0.339 nan 8.230 nan 0.000 0.447 3 R N 0.829 121.358 120.500 0.049 0.000 2.502 3 R HA 0.445 4.784 4.340 -0.000 0.000 0.300 3 R C -1.305 175.010 176.300 0.026 0.000 0.984 3 R CA -0.549 55.532 56.100 -0.032 0.000 0.882 3 R CB 1.259 31.529 30.300 -0.051 0.000 1.180 3 R HN 0.039 nan 8.270 nan 0.000 0.444 4 L N 4.073 125.304 121.223 0.013 0.000 2.265 4 L HA 0.337 4.677 4.340 -0.000 0.000 0.288 4 L C 0.324 177.231 176.870 0.061 0.000 1.058 4 L CA -0.309 54.555 54.840 0.040 0.000 0.809 4 L CB 1.755 43.835 42.059 0.035 0.000 1.179 4 L HN 0.837 nan 8.230 nan 0.000 0.429 5 S N 1.072 116.814 115.700 0.069 0.000 2.941 5 S HA 0.520 4.989 4.470 -0.000 0.000 0.248 5 S C -0.236 174.408 174.600 0.074 0.000 0.962 5 S CA -0.493 57.755 58.200 0.081 0.000 1.092 5 S CB 0.808 64.056 63.200 0.081 0.000 1.113 5 S HN 0.554 nan 8.310 nan 0.000 0.512 6 A N 2.396 125.258 122.820 0.071 0.000 2.337 6 A HA 0.908 5.228 4.320 -0.000 0.000 0.329 6 A C -2.842 174.781 177.584 0.066 0.000 1.146 6 A CA -2.013 50.063 52.037 0.065 0.000 0.800 6 A CB 0.492 19.530 19.000 0.064 0.000 1.220 6 A HN 0.336 nan 8.150 nan 0.000 0.472 7 P HA 0.439 nan 4.420 nan 0.000 0.269 7 P C 0.750 178.112 177.300 0.105 0.000 1.215 7 P CA 1.380 64.519 63.100 0.064 0.000 0.780 7 P CB 0.746 32.483 31.700 0.063 0.000 0.898 8 G N 0.831 109.696 108.800 0.109 0.000 2.418 8 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.206 8 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.206 8 G C -0.914 173.961 174.900 -0.041 0.000 1.202 8 G CA -0.604 44.609 45.100 0.188 0.000 1.061 8 G HN 0.695 nan 8.290 nan 0.000 0.563 9 Q N 0.130 119.928 119.800 -0.003 0.000 2.313 9 Q HA 0.606 4.946 4.340 -0.000 0.000 0.266 9 Q C 1.161 177.147 176.000 -0.024 0.000 0.989 9 Q CA -0.051 55.679 55.803 -0.123 0.000 0.890 9 Q CB 0.594 29.332 28.738 -0.000 0.000 1.200 9 Q HN 0.487 nan 8.270 nan 0.000 0.396 10 L N 1.921 123.126 121.223 -0.030 0.000 2.500 10 L HA 0.384 4.724 4.340 -0.000 0.000 0.219 10 L C 0.391 177.262 176.870 0.002 0.000 1.057 10 L CA 0.067 54.914 54.840 0.012 0.000 0.854 10 L CB 0.477 42.562 42.059 0.044 0.000 1.078 10 L HN 0.623 nan 8.230 nan 0.000 0.480 11 D N -1.250 119.146 120.400 -0.007 0.000 2.692 11 D HA 0.042 4.682 4.640 -0.000 0.000 0.303 11 D C -0.419 175.881 176.300 -0.001 0.000 1.278 11 D CA -0.137 53.861 54.000 -0.003 0.000 0.852 11 D CB 1.424 42.220 40.800 -0.008 0.000 1.375 11 D HN -0.012 nan 8.370 nan 0.000 0.453 12 D N -0.345 120.059 120.400 0.006 0.000 2.190 12 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 12 D C 0.817 177.125 176.300 0.014 0.000 0.992 12 D CA 1.507 55.514 54.000 0.012 0.000 0.854 12 D CB -0.151 40.654 40.800 0.009 0.000 0.936 12 D HN 0.487 nan 8.370 nan 0.000 0.462 13 D N -0.832 119.585 120.400 0.029 0.000 2.440 13 D HA 0.155 4.794 4.640 -0.000 0.000 0.216 13 D C -0.014 176.311 176.300 0.042 0.000 1.150 13 D CA -0.545 53.483 54.000 0.048 0.000 0.832 13 D CB -0.006 40.898 40.800 0.173 0.000 0.992 13 D HN 0.230 nan 8.370 nan 0.000 0.502 14 L N 0.694 121.925 121.223 0.013 0.000 2.470 14 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 14 L C -1.812 175.024 176.870 -0.057 0.000 0.964 14 L CA -0.487 54.374 54.840 0.036 0.000 0.839 14 L CB 1.940 44.047 42.059 0.080 0.000 1.276 14 L HN 0.017 nan 8.230 nan 0.000 0.403 15 C N 3.888 123.125 119.300 -0.106 0.000 2.707 15 C HA 0.619 5.079 4.460 -0.000 0.000 0.313 15 C C -0.347 174.595 174.990 -0.080 0.000 1.209 15 C CA -1.130 57.722 59.018 -0.276 0.000 1.635 15 C CB 1.883 29.138 27.740 -0.807 0.000 2.206 15 C HN 0.871 nan 8.230 nan 0.000 0.485 16 L N 2.921 124.096 121.223 -0.080 0.000 2.265 16 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 16 L C -1.037 175.742 176.870 -0.150 0.000 1.033 16 L CA -0.190 54.577 54.840 -0.122 0.000 0.814 16 L CB 0.363 42.409 42.059 -0.022 0.000 1.203 16 L HN 0.598 nan 8.230 nan 0.000 0.423 17 L N 5.676 126.771 121.223 -0.214 0.000 2.325 17 L HA 0.774 5.113 4.340 -0.000 0.000 0.279 17 L C 0.867 177.663 176.870 -0.123 0.000 1.054 17 L CA -0.117 54.648 54.840 -0.126 0.000 0.804 17 L CB 1.267 43.245 42.059 -0.135 0.000 1.200 17 L HN 0.889 nan 8.230 nan 0.000 0.436 18 G N 2.340 111.110 108.800 -0.051 0.000 2.584 18 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.229 18 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.229 18 G C -0.804 174.077 174.900 -0.032 0.000 1.320 18 G CA -0.324 44.754 45.100 -0.037 0.000 0.891 18 G HN 0.716 nan 8.290 nan 0.000 0.573 19 D N 0.241 120.628 120.400 -0.023 0.000 2.308 19 D HA 0.380 5.020 4.640 -0.000 0.000 0.251 19 D C 1.997 178.285 176.300 -0.020 0.000 1.127 19 D CA 0.377 54.378 54.000 0.000 0.000 0.876 19 D CB 1.472 42.286 40.800 0.024 0.000 1.176 19 D HN 1.259 nan 8.370 nan 0.000 0.446 20 V N 2.024 121.945 119.914 0.012 0.000 2.913 20 V HA -0.200 3.920 4.120 -0.000 0.000 0.260 20 V C 1.682 177.812 176.094 0.060 0.000 1.098 20 V CA 1.314 63.631 62.300 0.028 0.000 1.121 20 V CB -0.739 31.124 31.823 0.067 0.000 0.714 20 V HN 0.550 nan 8.190 nan 0.000 0.487 21 Q N 1.233 121.075 119.800 0.071 0.000 2.224 21 Q HA 0.049 4.389 4.340 -0.000 0.000 0.203 21 Q C 0.949 176.907 176.000 -0.070 0.000 0.970 21 Q CA 1.776 57.632 55.803 0.088 0.000 0.865 21 Q CB 0.150 29.003 28.738 0.192 0.000 0.922 21 Q HN 0.844 nan 8.270 nan 0.000 0.445 22 V N -1.747 118.100 119.914 -0.112 0.000 2.570 22 V HA 0.347 4.467 4.120 -0.000 0.000 0.271 22 V C -2.749 173.246 176.094 -0.166 0.000 1.005 22 V CA -1.927 60.252 62.300 -0.201 0.000 1.111 22 V CB 0.404 32.072 31.823 -0.258 0.000 1.259 22 V HN -0.075 nan 8.190 nan 0.000 0.571 23 P HA 0.403 nan 4.420 nan 0.000 0.274 23 P C -0.449 176.608 177.300 -0.404 0.000 1.231 23 P CA -0.028 62.859 63.100 -0.355 0.000 0.790 23 P CB 2.394 33.769 31.700 -0.541 0.000 0.951 24 V N 2.911 122.567 119.914 -0.431 0.000 2.448 24 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 24 V C -0.029 175.760 176.094 -0.509 0.000 1.025 24 V CA -0.399 61.717 62.300 -0.306 0.000 0.859 24 V CB 0.687 32.445 31.823 -0.109 0.000 0.988 24 V HN 0.352 nan 8.190 nan 0.000 0.431 25 F N 4.696 124.655 119.950 0.015 0.000 2.399 25 F HA 0.645 5.172 4.527 -0.001 0.000 0.334 25 F C -0.105 175.645 175.800 -0.084 0.000 1.097 25 F CA -0.674 57.332 58.000 0.009 0.000 1.076 25 F CB 1.595 40.693 39.000 0.163 0.000 1.162 25 F HN 0.300 nan 8.300 nan 0.000 0.495 26 L N 4.673 125.935 121.223 0.066 0.000 2.325 26 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 26 L C -1.392 175.524 176.870 0.077 0.000 1.004 26 L CA -0.370 54.463 54.840 -0.011 0.000 0.823 26 L CB 0.999 42.977 42.059 -0.135 0.000 1.236 26 L HN 0.503 nan 8.230 nan 0.000 0.415 27 L N 5.092 126.362 121.223 0.077 0.000 2.296 27 L HA 0.564 4.904 4.340 -0.000 0.000 0.286 27 L C 0.033 176.882 176.870 -0.034 0.000 1.023 27 L CA -0.668 54.174 54.840 0.004 0.000 0.812 27 L CB 1.611 43.603 42.059 -0.112 0.000 1.223 27 L HN 0.610 nan 8.230 nan 0.000 0.421 28 R N 3.246 123.637 120.500 -0.181 0.000 2.196 28 R HA 0.324 4.664 4.340 -0.000 0.000 0.340 28 R C 0.350 176.340 176.300 -0.517 0.000 1.043 28 R CA -0.225 55.528 56.100 -0.579 0.000 0.883 28 R CB 0.589 30.514 30.300 -0.625 0.000 1.078 28 R HN 0.731 nan 8.270 nan 0.000 0.462 29 L N 2.992 123.896 121.223 -0.532 0.000 2.463 29 L HA 0.395 4.735 4.340 -0.000 0.000 0.219 29 L C 1.095 177.857 176.870 -0.180 0.000 1.088 29 L CA 0.379 55.015 54.840 -0.340 0.000 0.849 29 L CB 0.453 42.399 42.059 -0.189 0.000 1.012 29 L HN 0.855 nan 8.230 nan 0.000 0.468 30 G N -1.164 107.452 108.800 -0.306 0.000 2.427 30 G HA2 0.103 4.063 3.960 -0.000 0.000 0.306 30 G HA3 0.103 4.063 3.960 -0.000 0.000 0.306 30 G C -0.275 174.460 174.900 -0.275 0.000 1.280 30 G CA -0.474 44.503 45.100 -0.204 0.000 0.837 30 G HN -0.107 nan 8.290 nan 0.000 0.482 31 E N -0.566 119.551 120.200 -0.139 0.000 2.130 31 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 31 E C 1.695 178.249 176.600 -0.077 0.000 0.998 31 E CA 1.587 57.930 56.400 -0.095 0.000 0.806 31 E CB -0.011 29.672 29.700 -0.028 0.000 0.738 31 E HN 0.559 nan 8.360 nan 0.000 0.459 32 A N 0.336 123.118 122.820 -0.063 0.000 2.674 32 A HA 0.332 4.652 4.320 -0.000 0.000 0.286 32 A C -0.262 177.338 177.584 0.027 0.000 0.980 32 A CA -0.289 51.770 52.037 0.036 0.000 1.028 32 A CB 1.022 20.068 19.000 0.076 0.000 1.199 32 A HN 0.012 nan 8.150 nan 0.000 0.499 33 S N -0.912 114.668 115.700 -0.199 0.000 2.543 33 S HA 0.717 5.186 4.470 -0.000 0.000 0.271 33 S C -2.116 172.220 174.600 -0.440 0.000 1.148 33 S CA -0.327 57.774 58.200 -0.164 0.000 0.914 33 S CB 0.779 64.043 63.200 0.107 0.000 1.096 33 S HN 0.427 nan 8.310 nan 0.000 0.471 34 W N 1.820 122.997 121.300 -0.206 0.000 3.083 34 W HA 0.800 5.459 4.660 -0.001 0.000 0.333 34 W C -0.412 176.038 176.519 -0.116 0.000 1.217 34 W CA -0.601 56.646 57.345 -0.164 0.000 1.170 34 W CB 1.802 31.146 29.460 -0.192 0.000 1.437 34 W HN 0.858 nan 8.180 nan 0.000 0.557 35 A N 1.731 124.634 122.820 0.139 0.000 2.454 35 A HA 0.928 5.248 4.320 -0.000 0.000 0.302 35 A C -1.684 175.870 177.584 -0.050 0.000 1.079 35 A CA -0.770 51.313 52.037 0.076 0.000 0.731 35 A CB 1.171 20.207 19.000 0.060 0.000 1.299 35 A HN 0.654 nan 8.150 nan 0.000 0.413 36 L N 1.006 122.131 121.223 -0.163 0.000 2.334 36 L HA 0.754 5.094 4.340 -0.000 0.000 0.272 36 L C -0.880 175.916 176.870 -0.123 0.000 1.020 36 L CA -1.035 53.617 54.840 -0.314 0.000 0.812 36 L CB 1.955 43.444 42.059 -0.950 0.000 1.264 36 L HN 0.428 nan 8.230 nan 0.000 0.439 37 V N 1.299 121.190 119.914 -0.038 0.000 2.577 37 V HA 0.509 4.629 4.120 -0.000 0.000 0.303 37 V C -0.763 175.497 176.094 0.277 0.000 1.042 37 V CA -0.649 61.653 62.300 0.004 0.000 0.872 37 V CB 1.547 33.093 31.823 -0.461 0.000 0.998 37 V HN 0.821 nan 8.190 nan 0.000 0.423 38 E N 2.444 122.866 120.200 0.370 0.000 8.070 38 E HA -0.126 4.224 4.350 -0.000 0.000 0.467 38 E C 0.609 177.502 176.600 0.489 0.000 0.799 38 E CA 0.731 57.371 56.400 0.400 0.000 1.432 38 E CB -0.624 29.302 29.700 0.377 0.000 0.984 38 E HN 1.047 nan 8.360 nan 0.000 0.262 39 G N 1.008 109.989 108.800 0.301 0.000 3.159 39 G HA2 0.456 4.416 3.960 -0.000 0.000 0.232 39 G HA3 0.456 4.416 3.960 -0.000 0.000 0.232 39 G C 0.809 175.806 174.900 0.161 0.000 1.116 39 G CA 1.305 46.532 45.100 0.212 0.000 0.767 39 G HN 1.083 nan 8.290 nan 0.000 0.547 40 G N 0.501 109.338 108.800 0.062 0.000 2.641 40 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 40 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 40 G C 0.140 175.047 174.900 0.012 0.000 1.315 40 G CA 0.172 45.270 45.100 -0.003 0.000 0.907 40 G HN 1.190 nan 8.290 nan 0.000 0.572 41 I N -3.166 117.430 120.570 0.043 0.000 2.493 41 I HA 0.696 4.866 4.170 -0.000 0.000 0.298 41 I C 1.177 177.358 176.117 0.108 0.000 0.998 41 I CA -0.320 61.048 61.300 0.113 0.000 1.137 41 I CB 1.934 40.025 38.000 0.151 0.000 1.310 41 I HN 0.403 nan 8.210 nan 0.000 0.445 42 S N 3.299 119.071 115.700 0.121 0.000 2.383 42 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 42 S C 1.731 176.246 174.600 -0.141 0.000 1.030 42 S CA 2.063 60.245 58.200 -0.030 0.000 1.002 42 S CB -0.510 62.645 63.200 -0.075 0.000 0.829 42 S HN 0.877 nan 8.310 nan 0.000 0.467 43 R N 1.757 122.229 120.500 -0.046 0.000 2.285 43 R HA 0.059 4.398 4.340 -0.000 0.000 0.213 43 R C 0.405 176.691 176.300 -0.023 0.000 1.068 43 R CA 1.340 57.408 56.100 -0.053 0.000 1.004 43 R CB -0.522 29.781 30.300 0.005 0.000 0.873 43 R HN 0.123 nan 8.270 nan 0.000 0.467 44 D N 0.710 121.115 120.400 0.007 0.000 2.328 44 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 44 D C 1.399 177.722 176.300 0.038 0.000 1.066 44 D CA 0.706 54.723 54.000 0.028 0.000 0.861 44 D CB 0.540 41.364 40.800 0.040 0.000 0.912 44 D HN 0.396 nan 8.370 nan 0.000 0.521 45 A N 1.084 123.909 122.820 0.010 0.000 1.883 45 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 45 A C 2.033 179.676 177.584 0.097 0.000 1.186 45 A CA 1.245 53.314 52.037 0.053 0.000 0.624 45 A CB -0.149 18.840 19.000 -0.020 0.000 0.822 45 A HN 0.045 nan 8.150 nan 0.000 0.444 46 E N -0.626 119.610 120.200 0.060 0.000 2.106 46 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 46 E C 1.980 178.657 176.600 0.128 0.000 0.984 46 E CA 1.032 57.498 56.400 0.109 0.000 0.806 46 E CB -0.523 29.213 29.700 0.060 0.000 0.750 46 E HN 0.533 nan 8.360 nan 0.000 0.458 47 L N 0.633 121.904 121.223 0.079 0.000 2.005 47 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 47 L C 2.307 179.213 176.870 0.060 0.000 1.072 47 L CA 1.285 56.160 54.840 0.058 0.000 0.744 47 L CB -0.518 41.564 42.059 0.038 0.000 0.895 47 L HN -0.111 nan 8.230 nan 0.000 0.433 48 V N -0.810 119.147 119.914 0.071 0.000 2.343 48 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 48 V C 2.215 178.355 176.094 0.076 0.000 1.051 48 V CA 2.161 64.493 62.300 0.052 0.000 1.036 48 V CB -0.998 30.860 31.823 0.059 0.000 0.654 48 V HN 0.724 nan 8.190 nan 0.000 0.451 49 W N 0.889 122.160 121.300 -0.048 0.000 2.335 49 W HA -0.290 4.369 4.660 -0.001 0.000 0.311 49 W C 2.470 178.951 176.519 -0.063 0.000 1.213 49 W CA 2.130 59.438 57.345 -0.061 0.000 1.274 49 W CB -0.211 29.224 29.460 -0.042 0.000 1.148 49 W HN 0.314 nan 8.180 nan 0.000 0.498 50 A N 0.602 123.415 122.820 -0.012 0.000 1.877 50 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 50 A C 1.637 179.108 177.584 -0.187 0.000 1.186 50 A CA 2.230 54.193 52.037 -0.125 0.000 0.620 50 A CB -1.140 17.850 19.000 -0.016 0.000 0.822 50 A HN 0.255 nan 8.150 nan 0.000 0.443 51 D N -0.580 119.759 120.400 -0.101 0.000 2.117 51 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 51 D C 1.844 178.116 176.300 -0.047 0.000 0.982 51 D CA 1.208 55.185 54.000 -0.039 0.000 0.828 51 D CB -0.414 40.407 40.800 0.036 0.000 0.967 51 D HN 0.336 nan 8.370 nan 0.000 0.464 52 L N 0.418 121.530 121.223 -0.184 0.000 2.042 52 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 52 L C 1.955 178.570 176.870 -0.425 0.000 1.076 52 L CA 1.597 56.262 54.840 -0.291 0.000 0.749 52 L CB -0.428 41.378 42.059 -0.421 0.000 0.893 52 L HN 0.048 nan 8.230 nan 0.000 0.432 53 C N -0.404 118.547 119.300 -0.582 0.000 2.456 53 C HA 0.001 4.461 4.460 -0.000 0.000 0.279 53 C C 2.621 177.365 174.990 -0.411 0.000 1.427 53 C CA 0.254 58.922 59.018 -0.584 0.000 1.778 53 C CB -1.288 26.049 27.740 -0.672 0.000 1.842 53 C HN 0.494 nan 8.230 nan 0.000 0.531 54 R N -0.728 119.536 120.500 -0.393 0.000 2.189 54 R HA -0.101 4.239 4.340 -0.000 0.000 0.218 54 R C 1.556 177.492 176.300 -0.606 0.000 1.074 54 R CA 1.374 57.171 56.100 -0.505 0.000 0.991 54 R CB -0.136 29.784 30.300 -0.633 0.000 0.883 54 R HN 0.636 nan 8.270 nan 0.000 0.457 55 W N -0.530 120.584 121.300 -0.310 0.000 2.792 55 W HA 0.181 4.842 4.660 0.000 0.000 0.262 55 W C 0.051 176.274 176.519 -0.494 0.000 1.212 55 W CA -0.160 56.997 57.345 -0.314 0.000 1.433 55 W CB 0.703 29.964 29.460 -0.331 0.000 1.004 55 W HN -0.328 nan 8.180 nan 0.000 0.608 56 V N 1.556 121.190 119.914 -0.466 0.000 2.304 56 V HA 0.426 4.546 4.120 -0.000 0.000 0.278 56 V C 0.829 176.703 176.094 -0.368 0.000 1.018 56 V CA -0.247 61.667 62.300 -0.643 0.000 0.814 56 V CB 0.419 31.629 31.823 -1.023 0.000 1.021 56 V HN 0.115 nan 8.190 nan 0.000 0.440 57 A N 3.137 125.837 122.820 -0.199 0.000 1.933 57 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 57 A C 1.099 178.613 177.584 -0.118 0.000 1.175 57 A CA 1.592 53.549 52.037 -0.134 0.000 0.628 57 A CB -0.068 18.898 19.000 -0.056 0.000 0.814 57 A HN 0.732 nan 8.150 nan 0.000 0.444 58 D N -1.926 118.415 120.400 -0.097 0.000 2.454 58 D HA 0.416 5.056 4.640 -0.000 0.000 0.247 58 D C -2.383 173.862 176.300 -0.092 0.000 1.129 58 D CA -2.197 51.768 54.000 -0.058 0.000 0.877 58 D CB 1.382 42.184 40.800 0.003 0.000 1.082 58 D HN -0.073 nan 8.370 nan 0.000 0.537 59 P HA -0.101 nan 4.420 nan 0.000 0.228 59 P C 1.206 178.494 177.300 -0.020 0.000 1.151 59 P CA 0.742 63.793 63.100 -0.082 0.000 0.770 59 P CB 0.208 31.954 31.700 0.078 0.000 0.786 60 S N -1.121 114.586 115.700 0.011 0.000 2.507 60 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 60 S C 1.617 176.226 174.600 0.015 0.000 0.988 60 S CA 0.782 59.004 58.200 0.037 0.000 0.944 60 S CB -0.869 62.366 63.200 0.059 0.000 0.762 60 S HN 0.280 nan 8.310 nan 0.000 0.526 61 Q N 0.548 120.308 119.800 -0.066 0.000 2.360 61 Q HA 0.242 4.582 4.340 -0.000 0.000 0.202 61 Q C -0.473 175.218 176.000 -0.515 0.000 0.915 61 Q CA -0.037 55.627 55.803 -0.232 0.000 0.943 61 Q CB 0.411 29.198 28.738 0.082 0.000 1.064 61 Q HN 0.405 nan 8.270 nan 0.000 0.511 62 V N 1.673 121.415 119.914 -0.287 0.000 2.387 62 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 62 V C 0.394 176.379 176.094 -0.182 0.000 1.054 62 V CA 0.325 62.500 62.300 -0.208 0.000 0.967 62 V CB 0.198 31.926 31.823 -0.158 0.000 1.036 62 V HN 0.364 nan 8.190 nan 0.000 0.481 63 H N 3.010 122.024 119.070 -0.093 0.000 2.553 63 H HA 0.263 4.819 4.556 -0.000 0.000 0.276 63 H C -0.401 174.558 175.328 -0.615 0.000 0.979 63 H CA 0.319 56.128 56.048 -0.399 0.000 1.268 63 H CB 0.484 29.897 29.762 -0.581 0.000 1.450 63 H HN 0.565 nan 8.280 nan 0.000 0.527 64 Y N -1.171 119.228 120.300 0.165 0.000 2.553 64 Y HA 0.245 4.794 4.550 -0.000 0.000 0.347 64 Y C -1.259 174.734 175.900 0.156 0.000 1.019 64 Y CA -1.310 56.873 58.100 0.139 0.000 1.032 64 Y CB 2.118 40.626 38.460 0.079 0.000 1.284 64 Y HN 0.071 nan 8.280 nan 0.000 0.466 65 W N 4.593 125.981 121.300 0.147 0.000 2.631 65 W HA 0.550 5.211 4.660 0.001 0.000 0.321 65 W C -2.381 174.151 176.519 0.021 0.000 1.004 65 W CA -1.679 55.698 57.345 0.053 0.000 1.291 65 W CB 1.193 30.680 29.460 0.045 0.000 1.300 65 W HN 0.383 nan 8.180 nan 0.000 0.422 66 L N 6.963 128.338 121.223 0.253 0.000 2.292 66 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 66 L C 0.119 177.049 176.870 0.100 0.000 1.065 66 L CA -0.360 54.417 54.840 -0.106 0.000 0.806 66 L CB 0.853 42.432 42.059 -0.800 0.000 1.175 66 L HN 0.117 nan 8.230 nan 0.000 0.431 67 I N 2.062 122.779 120.570 0.245 0.000 2.466 67 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 67 I C 1.154 177.527 176.117 0.426 0.000 1.026 67 I CA -0.285 61.214 61.300 0.331 0.000 1.078 67 I CB 1.778 39.965 38.000 0.312 0.000 1.249 67 I HN 0.745 nan 8.210 nan 0.000 0.429 68 T N 1.828 116.585 114.554 0.337 0.000 2.937 68 T HA 0.054 4.404 4.350 -0.000 0.000 0.260 68 T C 0.563 175.192 174.700 -0.118 0.000 1.051 68 T CA 0.985 63.126 62.100 0.069 0.000 1.141 68 T CB 0.019 68.865 68.868 -0.037 0.000 0.879 68 T HN 0.744 nan 8.240 nan 0.000 0.459 69 H N -0.281 118.681 119.070 -0.180 0.000 2.950 69 H HA 0.319 4.875 4.556 0.000 0.000 0.307 69 H C -0.187 175.156 175.328 0.025 0.000 1.403 69 H CA -0.732 55.207 56.048 -0.182 0.000 1.145 69 H CB 1.017 30.581 29.762 -0.330 0.000 1.844 69 H HN 0.180 nan 8.280 nan 0.000 0.515 70 K N 0.182 120.593 120.400 0.018 0.000 2.487 70 K HA 0.079 4.399 4.320 -0.000 0.000 0.192 70 K C -0.316 176.410 176.600 0.210 0.000 1.027 70 K CA -0.081 56.256 56.287 0.082 0.000 1.054 70 K CB -0.289 32.179 32.500 -0.053 0.000 0.824 70 K HN 0.492 nan 8.250 nan 0.000 0.510 71 H N 0.903 119.987 119.070 0.024 0.000 2.972 71 H HA -0.100 4.454 4.556 -0.004 0.000 0.343 71 H C 0.859 176.268 175.328 0.135 0.000 1.054 71 H CA -0.044 56.081 56.048 0.128 0.000 1.412 71 H CB 0.466 30.339 29.762 0.185 0.000 1.385 71 H HN 0.319 nan 8.280 nan 0.000 0.600 72 Y N 1.532 122.014 120.300 0.303 0.000 2.298 72 Y HA -0.231 4.318 4.550 -0.002 0.000 0.287 72 Y C 1.521 177.567 175.900 0.243 0.000 1.164 72 Y CA 1.115 59.355 58.100 0.234 0.000 1.229 72 Y CB -0.156 38.406 38.460 0.169 0.000 0.977 72 Y HN 0.599 nan 8.280 nan 0.000 0.538 73 D N -1.252 118.732 120.400 -0.694 0.000 2.328 73 D HA -0.106 4.534 4.640 -0.000 0.000 0.226 73 D C 0.721 176.729 176.300 -0.487 0.000 1.066 73 D CA 0.512 54.201 54.000 -0.519 0.000 0.861 73 D CB -0.730 39.772 40.800 -0.497 0.000 0.912 73 D HN 0.648 nan 8.370 nan 0.000 0.521 74 H N -0.517 118.522 119.070 -0.052 0.000 3.233 74 H HA 0.210 4.767 4.556 0.001 0.000 0.263 74 H C 0.778 176.145 175.328 0.064 0.000 1.168 74 H CA 0.267 56.307 56.048 -0.015 0.000 1.159 74 H CB 0.870 30.523 29.762 -0.182 0.000 1.593 74 H HN 0.336 nan 8.280 nan 0.000 0.580 75 C N -2.291 117.115 119.300 0.177 0.000 3.798 75 C HA 0.459 4.919 4.460 -0.000 0.000 0.285 75 C C 2.144 177.253 174.990 0.198 0.000 1.968 75 C CA 0.168 59.285 59.018 0.166 0.000 1.685 75 C CB -0.704 27.271 27.740 0.391 0.000 3.276 75 C HN 0.328 nan 8.230 nan 0.000 0.525 76 G N 1.827 110.766 108.800 0.232 0.000 2.470 76 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.220 76 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.220 76 G C 1.335 176.389 174.900 0.256 0.000 1.121 76 G CA 0.954 46.250 45.100 0.326 0.000 0.766 76 G HN 0.602 nan 8.290 nan 0.000 0.553 77 L N -0.076 121.235 121.223 0.146 0.000 2.446 77 L HA 0.238 4.578 4.340 -0.000 0.000 0.219 77 L C 2.567 179.457 176.870 0.034 0.000 1.116 77 L CA -0.151 54.817 54.840 0.214 0.000 0.844 77 L CB -0.083 42.177 42.059 0.335 0.000 0.970 77 L HN 0.172 nan 8.230 nan 0.000 0.457 78 L N 0.303 121.308 121.223 -0.363 0.000 2.012 78 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 78 L C -0.253 176.241 176.870 -0.628 0.000 1.073 78 L CA 1.492 55.927 54.840 -0.675 0.000 0.748 78 L CB -1.800 39.699 42.059 -0.933 0.000 0.891 78 L HN 0.237 nan 8.230 nan 0.000 0.431 79 P HA -0.150 nan 4.420 nan 0.000 0.223 79 P C 0.950 177.736 177.300 -0.855 0.000 1.151 79 P CA 1.432 63.888 63.100 -1.073 0.000 0.787 79 P CB -0.013 30.728 31.700 -1.599 0.000 0.788 80 Y N -1.572 118.566 120.300 -0.271 0.000 2.397 80 Y HA 0.107 4.656 4.550 -0.001 0.000 0.292 80 Y C 2.184 177.991 175.900 -0.154 0.000 1.115 80 Y CA 0.546 58.539 58.100 -0.179 0.000 1.208 80 Y CB -0.574 37.815 38.460 -0.119 0.000 1.046 80 Y HN -0.186 nan 8.280 nan 0.000 0.552 81 L N -2.272 118.993 121.223 0.070 0.000 2.408 81 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 81 L C 1.977 178.887 176.870 0.066 0.000 1.081 81 L CA 0.086 54.971 54.840 0.075 0.000 0.840 81 L CB -0.414 41.811 42.059 0.276 0.000 1.002 81 L HN 0.264 nan 8.230 nan 0.000 0.468 82 C N 1.058 120.398 119.300 0.067 0.000 2.403 82 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 82 C C 0.102 175.066 174.990 -0.044 0.000 1.248 82 C CA 0.767 59.808 59.018 0.038 0.000 1.762 82 C CB -1.396 26.307 27.740 -0.061 0.000 2.014 82 C HN 0.357 nan 8.230 nan 0.000 0.486 83 P HA -0.067 nan 4.420 nan 0.000 0.223 83 P C 1.172 178.398 177.300 -0.123 0.000 1.151 83 P CA 1.233 64.260 63.100 -0.121 0.000 0.787 83 P CB -0.240 31.366 31.700 -0.156 0.000 0.788 84 R N -0.933 119.462 120.500 -0.176 0.000 2.317 84 R HA 0.230 4.570 4.340 -0.000 0.000 0.208 84 R C 0.306 176.605 176.300 -0.001 0.000 0.914 84 R CA 0.190 56.153 56.100 -0.228 0.000 1.060 84 R CB -0.034 29.818 30.300 -0.747 0.000 1.015 84 R HN 0.238 nan 8.270 nan 0.000 0.498 85 L N 1.871 123.113 121.223 0.032 0.000 2.495 85 L HA 0.283 4.623 4.340 -0.000 0.000 0.248 85 L C -1.768 175.133 176.870 0.052 0.000 1.229 85 L CA -1.534 53.355 54.840 0.081 0.000 0.942 85 L CB 1.721 43.840 42.059 0.100 0.000 1.242 85 L HN -0.156 nan 8.230 nan 0.000 0.484 86 P HA -0.108 nan 4.420 nan 0.000 0.219 86 P C 0.600 177.924 177.300 0.040 0.000 1.146 86 P CA 1.196 64.314 63.100 0.029 0.000 0.808 86 P CB 0.345 32.061 31.700 0.026 0.000 0.779 87 N N -0.831 117.906 118.700 0.063 0.000 2.214 87 N HA 0.069 4.808 4.740 -0.000 0.000 0.214 87 N C -0.058 175.492 175.510 0.067 0.000 1.132 87 N CA -0.171 52.925 53.050 0.076 0.000 0.856 87 N CB 0.501 39.083 38.487 0.158 0.000 1.020 87 N HN 0.029 nan 8.380 nan 0.000 0.509 88 V N 0.999 120.953 119.914 0.066 0.000 2.732 88 V HA 0.188 4.308 4.120 -0.000 0.000 0.297 88 V C -0.112 176.029 176.094 0.078 0.000 1.060 88 V CA -0.245 62.100 62.300 0.075 0.000 1.038 88 V CB 1.632 33.543 31.823 0.146 0.000 1.003 88 V HN 0.155 nan 8.190 nan 0.000 0.481 89 Q N 4.055 123.908 119.800 0.087 0.000 2.333 89 Q HA 0.526 4.866 4.340 -0.000 0.000 0.268 89 Q C -1.432 174.710 176.000 0.236 0.000 1.007 89 Q CA -0.656 55.234 55.803 0.144 0.000 0.810 89 Q CB 2.011 30.844 28.738 0.157 0.000 1.264 89 Q HN 0.660 nan 8.270 nan 0.000 0.452 90 V N 5.650 125.684 119.914 0.199 0.000 2.461 90 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 90 V C -0.070 176.163 176.094 0.232 0.000 1.047 90 V CA -0.312 62.113 62.300 0.208 0.000 0.955 90 V CB 0.855 32.730 31.823 0.086 0.000 0.988 90 V HN 0.697 nan 8.190 nan 0.000 0.471 91 L N 5.283 126.645 121.223 0.233 0.000 2.280 91 L HA 0.864 5.204 4.340 -0.000 0.000 0.287 91 L C 0.132 177.149 176.870 0.245 0.000 1.023 91 L CA -0.155 54.810 54.840 0.209 0.000 0.819 91 L CB 1.324 43.470 42.059 0.145 0.000 1.212 91 L HN 0.780 nan 8.230 nan 0.000 0.420 92 A N 1.972 124.930 122.820 0.230 0.000 2.594 92 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 92 A C -0.271 177.365 177.584 0.088 0.000 1.105 92 A CA -0.504 51.646 52.037 0.189 0.000 0.694 92 A CB 1.820 20.902 19.000 0.137 0.000 1.291 92 A HN 0.647 nan 8.150 nan 0.000 0.410 93 S N -0.014 115.700 115.700 0.024 0.000 2.589 93 S HA 0.142 4.612 4.470 -0.000 0.000 0.265 93 S C 0.626 175.194 174.600 -0.054 0.000 1.342 93 S CA 0.565 58.760 58.200 -0.009 0.000 1.005 93 S CB 0.371 63.559 63.200 -0.019 0.000 0.909 93 S HN 0.672 nan 8.310 nan 0.000 0.555 94 E N 1.233 121.415 120.200 -0.030 0.000 2.085 94 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 94 E C 2.253 178.797 176.600 -0.093 0.000 0.994 94 E CA 1.214 57.589 56.400 -0.042 0.000 0.801 94 E CB -0.177 29.515 29.700 -0.014 0.000 0.743 94 E HN 0.638 nan 8.360 nan 0.000 0.453 95 R N 0.158 120.602 120.500 -0.094 0.000 2.075 95 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 95 R C 2.500 178.660 176.300 -0.233 0.000 1.126 95 R CA 1.701 57.721 56.100 -0.134 0.000 0.963 95 R CB -0.297 29.930 30.300 -0.121 0.000 0.858 95 R HN 0.085 nan 8.270 nan 0.000 0.435 96 T N -0.215 114.165 114.554 -0.289 0.000 2.777 96 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 96 T C 1.999 176.140 174.700 -0.932 0.000 1.040 96 T CA 1.333 63.109 62.100 -0.538 0.000 1.141 96 T CB -0.414 68.183 68.868 -0.453 0.000 0.868 96 T HN 0.342 nan 8.240 nan 0.000 0.444 97 C N 1.495 120.416 119.300 -0.631 0.000 2.401 97 C HA -0.137 4.322 4.460 -0.000 0.000 0.276 97 C C 2.925 177.761 174.990 -0.256 0.000 1.233 97 C CA 0.741 59.506 59.018 -0.422 0.000 1.753 97 C CB -1.235 26.443 27.740 -0.103 0.000 2.029 97 C HN 0.608 nan 8.230 nan 0.000 0.478 98 Q N 0.499 120.175 119.800 -0.206 0.000 2.152 98 Q HA -0.194 4.145 4.340 -0.000 0.000 0.206 98 Q C 2.470 178.391 176.000 -0.131 0.000 0.985 98 Q CA 1.871 57.603 55.803 -0.117 0.000 0.863 98 Q CB -0.344 28.335 28.738 -0.099 0.000 0.904 98 Q HN 0.777 nan 8.270 nan 0.000 0.422 99 A N 0.203 122.861 122.820 -0.269 0.000 1.933 99 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 99 A C 1.337 178.869 177.584 -0.087 0.000 1.175 99 A CA 1.062 52.963 52.037 -0.227 0.000 0.628 99 A CB -0.707 18.103 19.000 -0.316 0.000 0.814 99 A HN 0.498 nan 8.150 nan 0.000 0.444 100 W N -0.045 121.242 121.300 -0.021 0.000 2.800 100 W HA 0.150 4.812 4.660 0.003 0.000 0.249 100 W C 1.382 177.927 176.519 0.042 0.000 1.294 100 W CA 0.542 57.894 57.345 0.012 0.000 1.402 100 W CB -0.311 29.249 29.460 0.167 0.000 1.126 100 W HN 0.358 nan 8.180 nan 0.000 0.652 101 K N -0.044 120.469 120.400 0.188 0.000 2.358 101 K HA 0.065 4.385 4.320 -0.000 0.000 0.197 101 K C 0.728 177.367 176.600 0.064 0.000 1.025 101 K CA 0.037 56.399 56.287 0.124 0.000 1.104 101 K CB 0.672 33.232 32.500 0.099 0.000 0.855 101 K HN -0.211 nan 8.250 nan 0.000 0.531 102 S N 0.740 116.460 115.700 0.035 0.000 2.442 102 S HA 0.142 4.612 4.470 -0.000 0.000 0.297 102 S C 0.781 175.378 174.600 -0.005 0.000 1.131 102 S CA -0.547 57.657 58.200 0.005 0.000 1.092 102 S CB 1.414 64.604 63.200 -0.017 0.000 0.998 102 S HN 0.154 nan 8.310 nan 0.000 0.478 103 E N 2.598 122.799 120.200 0.002 0.000 2.058 103 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 103 E C 2.106 178.693 176.600 -0.022 0.000 0.997 103 E CA 1.726 58.125 56.400 -0.002 0.000 0.801 103 E CB -0.072 29.633 29.700 0.008 0.000 0.746 103 E HN 0.889 nan 8.360 nan 0.000 0.450 104 S N 0.625 116.313 115.700 -0.020 0.000 2.383 104 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 104 S C 2.196 176.772 174.600 -0.040 0.000 1.026 104 S CA 0.880 59.065 58.200 -0.025 0.000 0.981 104 S CB -0.119 63.069 63.200 -0.019 0.000 0.818 104 S HN 0.277 nan 8.310 nan 0.000 0.472 105 A N 1.642 124.434 122.820 -0.047 0.000 1.858 105 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 105 A C 2.455 179.968 177.584 -0.119 0.000 1.190 105 A CA 1.664 53.664 52.037 -0.061 0.000 0.617 105 A CB -1.276 17.689 19.000 -0.058 0.000 0.827 105 A HN 0.454 nan 8.150 nan 0.000 0.443 106 V N 0.080 119.887 119.914 -0.179 0.000 2.392 106 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 106 V C 2.651 178.617 176.094 -0.214 0.000 1.059 106 V CA 2.322 64.401 62.300 -0.369 0.000 1.051 106 V CB -0.809 30.776 31.823 -0.396 0.000 0.658 106 V HN 0.616 nan 8.190 nan 0.000 0.455 107 R N -0.311 120.130 120.500 -0.099 0.000 2.096 107 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 107 R C 2.209 178.485 176.300 -0.041 0.000 1.139 107 R CA 1.996 58.070 56.100 -0.044 0.000 0.952 107 R CB -0.346 29.939 30.300 -0.025 0.000 0.854 107 R HN 0.431 nan 8.270 nan 0.000 0.436 108 V N 0.058 119.942 119.914 -0.051 0.000 2.295 108 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 108 V C 2.392 178.463 176.094 -0.039 0.000 1.049 108 V CA 1.687 63.959 62.300 -0.046 0.000 1.024 108 V CB -0.344 31.459 31.823 -0.032 0.000 0.648 108 V HN 0.185 nan 8.190 nan 0.000 0.447 109 V N -0.046 119.849 119.914 -0.031 0.000 2.287 109 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 109 V C 2.447 178.601 176.094 0.100 0.000 1.053 109 V CA 2.228 64.555 62.300 0.046 0.000 1.027 109 V CB -0.683 31.081 31.823 -0.098 0.000 0.646 109 V HN 0.627 nan 8.190 nan 0.000 0.447 110 E N -0.257 119.986 120.200 0.072 0.000 2.077 110 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 110 E C 2.447 179.098 176.600 0.085 0.000 0.989 110 E CA 1.299 57.794 56.400 0.158 0.000 0.800 110 E CB -0.226 29.581 29.700 0.179 0.000 0.746 110 E HN 0.478 nan 8.360 nan 0.000 0.452 111 R N 1.025 121.535 120.500 0.017 0.000 2.075 111 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 111 R C 2.281 178.538 176.300 -0.072 0.000 1.126 111 R CA 0.976 57.065 56.100 -0.019 0.000 0.963 111 R CB -0.165 30.112 30.300 -0.037 0.000 0.858 111 R HN 0.148 nan 8.270 nan 0.000 0.435 112 L N 0.925 122.050 121.223 -0.163 0.000 2.093 112 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 112 L C 2.231 178.958 176.870 -0.239 0.000 1.085 112 L CA 0.948 55.563 54.840 -0.375 0.000 0.755 112 L CB -0.492 41.031 42.059 -0.894 0.000 0.904 112 L HN 0.276 nan 8.230 nan 0.000 0.435 113 N N 0.197 118.893 118.700 -0.006 0.000 2.142 113 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 113 N C 1.945 177.505 175.510 0.084 0.000 1.023 113 N CA 1.017 54.162 53.050 0.158 0.000 0.852 113 N CB -0.145 38.504 38.487 0.269 0.000 0.998 113 N HN 0.299 nan 8.380 nan 0.000 0.424 114 R N 1.487 122.021 120.500 0.055 0.000 2.152 114 R HA -0.072 4.267 4.340 -0.000 0.000 0.232 114 R C 1.672 177.983 176.300 0.018 0.000 1.117 114 R CA 1.146 57.267 56.100 0.036 0.000 0.981 114 R CB 0.028 30.350 30.300 0.037 0.000 0.870 114 R HN 0.333 nan 8.270 nan 0.000 0.451 115 Q N -0.106 119.693 119.800 -0.000 0.000 2.364 115 Q HA -0.073 4.267 4.340 -0.000 0.000 0.207 115 Q C 1.429 177.442 176.000 0.021 0.000 0.970 115 Q CA 0.778 56.578 55.803 -0.004 0.000 0.888 115 Q CB 0.202 28.918 28.738 -0.036 0.000 0.951 115 Q HN 0.417 nan 8.270 nan 0.000 0.469 116 L N 0.198 121.449 121.223 0.048 0.000 2.640 116 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 116 L C 0.220 177.122 176.870 0.054 0.000 1.123 116 L CA -0.280 54.605 54.840 0.075 0.000 0.900 116 L CB 0.317 42.458 42.059 0.137 0.000 1.146 116 L HN 0.139 nan 8.230 nan 0.000 0.484 117 L N 1.523 122.765 121.223 0.032 0.000 2.416 117 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 117 L C 0.505 177.384 176.870 0.016 0.000 1.161 117 L CA -0.216 54.633 54.840 0.014 0.000 0.845 117 L CB 0.336 42.396 42.059 0.001 0.000 1.119 117 L HN 0.174 nan 8.230 nan 0.000 0.464 118 R N 2.735 123.243 120.500 0.013 0.000 2.560 118 R HA 0.274 4.613 4.340 -0.000 0.000 0.270 118 R C 1.006 177.311 176.300 0.008 0.000 1.074 118 R CA 0.090 56.198 56.100 0.014 0.000 1.140 118 R CB 0.115 30.424 30.300 0.015 0.000 1.073 118 R HN 0.771 nan 8.270 nan 0.000 0.527 119 A N 1.878 124.703 122.820 0.008 0.000 1.929 119 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 119 A C 1.975 179.561 177.584 0.004 0.000 1.211 119 A CA 2.308 54.349 52.037 0.006 0.000 0.657 119 A CB -0.585 18.419 19.000 0.006 0.000 0.827 119 A HN 0.894 nan 8.150 nan 0.000 0.462 120 E N 1.321 121.523 120.200 0.003 0.000 2.028 120 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 120 E C 1.157 177.756 176.600 -0.002 0.000 0.988 120 E CA 1.131 57.532 56.400 0.001 0.000 0.799 120 E CB -0.829 28.872 29.700 0.003 0.000 0.755 120 E HN 0.875 nan 8.360 nan 0.000 0.447 121 Q N 0.555 120.352 119.800 -0.005 0.000 2.306 121 Q HA 0.553 4.893 4.340 -0.000 0.000 0.241 121 Q C -0.137 175.851 176.000 -0.019 0.000 0.948 121 Q CA -0.329 55.466 55.803 -0.013 0.000 0.886 121 Q CB 0.612 29.339 28.738 -0.017 0.000 1.227 121 Q HN 0.242 nan 8.270 nan 0.000 0.457 122 R N 2.189 122.674 120.500 -0.024 0.000 2.589 122 R HA 0.542 4.882 4.340 -0.000 0.000 0.293 122 R C -0.676 175.593 176.300 -0.051 0.000 0.963 122 R CA -0.783 55.301 56.100 -0.026 0.000 0.905 122 R CB 0.724 31.016 30.300 -0.014 0.000 1.144 122 R HN 0.722 nan 8.270 nan 0.000 0.459 123 L N 3.881 125.062 121.223 -0.069 0.000 2.417 123 L HA 0.389 4.729 4.340 -0.000 0.000 0.268 123 L C -1.368 175.492 176.870 -0.017 0.000 1.158 123 L CA -1.674 53.088 54.840 -0.131 0.000 0.819 123 L CB 1.192 43.102 42.059 -0.249 0.000 1.112 123 L HN 0.644 nan 8.230 nan 0.000 0.458 124 P HA 0.057 nan 4.420 nan 0.000 0.274 124 P C -0.818 176.550 177.300 0.114 0.000 1.260 124 P CA -0.504 62.619 63.100 0.038 0.000 0.793 124 P CB 0.447 32.146 31.700 -0.002 0.000 1.048 125 E N -0.671 119.541 120.200 0.021 0.000 2.383 125 E HA 0.383 4.733 4.350 -0.000 0.000 0.264 125 E C -0.032 176.525 176.600 -0.072 0.000 1.050 125 E CA -0.092 56.304 56.400 -0.008 0.000 0.896 125 E CB 0.286 29.961 29.700 -0.041 0.000 0.982 125 E HN 0.487 nan 8.360 nan 0.000 0.424 126 A N 1.885 124.608 122.820 -0.161 0.000 2.337 126 A HA 0.311 4.631 4.320 -0.000 0.000 0.329 126 A C -0.054 177.316 177.584 -0.357 0.000 1.146 126 A CA -0.711 51.063 52.037 -0.439 0.000 0.800 126 A CB 0.960 19.575 19.000 -0.641 0.000 1.220 126 A HN 0.742 nan 8.150 nan 0.000 0.472 127 C N 2.248 121.291 119.300 -0.428 0.000 2.679 127 C HA 0.489 4.949 4.460 -0.000 0.000 0.417 127 C C 1.280 176.043 174.990 -0.378 0.000 1.302 127 C CA 0.187 58.997 59.018 -0.346 0.000 1.973 127 C CB -0.895 26.626 27.740 -0.366 0.000 2.715 127 C HN 1.202 nan 8.230 nan 0.000 0.628 128 A N 5.297 127.987 122.820 -0.218 0.000 2.511 128 A HA 0.166 4.486 4.320 -0.000 0.000 0.242 128 A C 0.573 178.069 177.584 -0.146 0.000 1.069 128 A CA -0.067 51.892 52.037 -0.130 0.000 0.763 128 A CB 0.033 19.015 19.000 -0.030 0.000 1.001 128 A HN 1.083 nan 8.150 nan 0.000 0.498 129 W N 0.603 121.834 121.300 -0.115 0.000 2.342 129 W HA -0.197 4.465 4.660 0.003 0.000 0.297 129 W C 1.630 178.133 176.519 -0.027 0.000 1.213 129 W CA 1.646 58.917 57.345 -0.122 0.000 1.251 129 W CB -0.044 29.380 29.460 -0.060 0.000 1.136 129 W HN 0.883 nan 8.180 nan 0.000 0.526 130 D N -0.875 119.663 120.400 0.231 0.000 2.349 130 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 130 D C 1.425 177.786 176.300 0.102 0.000 1.029 130 D CA 0.929 55.037 54.000 0.179 0.000 0.879 130 D CB -0.701 40.185 40.800 0.143 0.000 0.906 130 D HN 0.112 nan 8.370 nan 0.000 0.528 131 A N 0.086 122.931 122.820 0.043 0.000 2.390 131 A HA 0.300 4.620 4.320 -0.000 0.000 0.232 131 A C 0.862 178.427 177.584 -0.032 0.000 1.233 131 A CA -0.459 51.578 52.037 -0.001 0.000 0.907 131 A CB -0.203 18.777 19.000 -0.032 0.000 0.967 131 A HN 0.199 nan 8.150 nan 0.000 0.512 132 L N 1.270 122.467 121.223 -0.044 0.000 2.467 132 L HA 0.181 4.521 4.340 -0.000 0.000 0.270 132 L C -1.716 175.149 176.870 -0.009 0.000 1.205 132 L CA -1.347 53.435 54.840 -0.097 0.000 0.828 132 L CB 0.439 42.387 42.059 -0.186 0.000 1.101 132 L HN 0.139 nan 8.230 nan 0.000 0.479 133 P HA 0.090 nan 4.420 nan 0.000 0.238 133 P C -0.618 176.732 177.300 0.084 0.000 1.794 133 P CA -0.108 63.015 63.100 0.038 0.000 1.088 133 P CB 0.020 31.739 31.700 0.032 0.000 1.923 134 V N 0.781 120.767 119.914 0.120 0.000 2.617 134 V HA 0.604 4.723 4.120 -0.000 0.000 0.298 134 V C -0.006 176.181 176.094 0.156 0.000 1.048 134 V CA -1.020 61.388 62.300 0.180 0.000 0.964 134 V CB 2.256 34.242 31.823 0.271 0.000 1.004 134 V HN 0.296 nan 8.190 nan 0.000 0.466 135 R N 3.589 124.188 120.500 0.165 0.000 2.451 135 R HA 0.741 5.081 4.340 -0.000 0.000 0.307 135 R C -0.186 176.195 176.300 0.135 0.000 0.965 135 R CA -0.245 55.937 56.100 0.138 0.000 0.865 135 R CB 1.577 31.961 30.300 0.141 0.000 1.174 135 R HN 1.167 nan 8.270 nan 0.000 0.455 136 A N 3.848 126.731 122.820 0.105 0.000 2.462 136 A HA 0.386 4.706 4.320 -0.000 0.000 0.243 136 A C 0.110 177.744 177.584 0.084 0.000 1.076 136 A CA -0.368 51.719 52.037 0.084 0.000 0.773 136 A CB 0.518 19.549 19.000 0.053 0.000 1.010 136 A HN 0.616 nan 8.150 nan 0.000 0.493 137 V N -0.633 119.332 119.914 0.086 0.000 2.815 137 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 137 V C 0.228 176.350 176.094 0.047 0.000 1.064 137 V CA -0.440 61.909 62.300 0.082 0.000 0.952 137 V CB 1.219 33.118 31.823 0.127 0.000 1.020 137 V HN 1.545 nan 8.190 nan 0.000 0.439 138 A N 1.663 124.500 122.820 0.028 0.000 2.306 138 A HA 0.638 4.958 4.320 -0.000 0.000 0.330 138 A C -0.165 177.396 177.584 -0.037 0.000 1.146 138 A CA -0.443 51.594 52.037 -0.001 0.000 0.827 138 A CB 0.896 19.899 19.000 0.004 0.000 1.178 138 A HN 1.086 nan 8.150 nan 0.000 0.490 139 D N 0.450 120.814 120.400 -0.060 0.000 2.531 139 D HA 0.343 4.983 4.640 -0.000 0.000 0.239 139 D C 1.408 177.643 176.300 -0.109 0.000 1.144 139 D CA 2.215 56.152 54.000 -0.104 0.000 0.869 139 D CB 0.212 40.944 40.800 -0.113 0.000 1.160 139 D HN 1.331 nan 8.370 nan 0.000 0.484 140 G N 3.140 111.844 108.800 -0.160 0.000 2.176 140 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 140 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 140 G C 0.385 175.125 174.900 -0.265 0.000 0.979 140 G CA 0.362 45.339 45.100 -0.206 0.000 0.641 140 G HN 0.693 nan 8.290 nan 0.000 0.530 141 E N -0.262 119.836 120.200 -0.171 0.000 2.384 141 E HA 0.295 4.645 4.350 -0.000 0.000 0.266 141 E C -0.186 176.288 176.600 -0.209 0.000 1.012 141 E CA -0.774 55.566 56.400 -0.100 0.000 0.901 141 E CB 0.236 29.936 29.700 0.000 0.000 0.967 141 E HN 0.350 nan 8.360 nan 0.000 0.435 142 W N 4.988 126.314 121.300 0.044 0.000 2.322 142 W HA 0.258 4.919 4.660 0.002 0.000 0.307 142 W C -0.498 176.035 176.519 0.022 0.000 1.220 142 W CA -0.601 56.767 57.345 0.038 0.000 1.210 142 W CB 0.646 30.120 29.460 0.024 0.000 1.223 142 W HN 0.364 nan 8.180 nan 0.000 0.511 143 L N 5.005 126.383 121.223 0.260 0.000 2.283 143 L HA 0.252 4.591 4.340 -0.000 0.000 0.281 143 L C 0.188 177.109 176.870 0.085 0.000 1.033 143 L CA -0.752 54.146 54.840 0.097 0.000 0.848 143 L CB 0.528 42.589 42.059 0.003 0.000 1.226 143 L HN 0.299 nan 8.230 nan 0.000 0.429 144 E N 5.144 125.375 120.200 0.052 0.000 1.802 144 E HA 0.109 4.459 4.350 -0.000 0.000 0.265 144 E C 0.880 177.448 176.600 -0.054 0.000 1.168 144 E CA -0.043 56.373 56.400 0.027 0.000 1.033 144 E CB 0.809 30.530 29.700 0.034 0.000 1.095 144 E HN 0.665 nan 8.360 nan 0.000 0.436 145 L N 0.080 121.250 121.223 -0.089 0.000 2.131 145 L HA 0.105 4.445 4.340 -0.000 0.000 0.206 145 L C 1.301 178.208 176.870 0.062 0.000 1.087 145 L CA 0.838 55.576 54.840 -0.170 0.000 0.767 145 L CB -0.037 41.900 42.059 -0.203 0.000 0.917 145 L HN 0.366 nan 8.230 nan 0.000 0.441 146 G N -2.120 106.734 108.800 0.089 0.000 2.645 146 G HA2 0.356 4.316 3.960 -0.000 0.000 0.292 146 G HA3 0.356 4.316 3.960 -0.000 0.000 0.292 146 G C -2.523 172.430 174.900 0.088 0.000 1.415 146 G CA -0.458 44.706 45.100 0.106 0.000 0.785 146 G HN -0.324 nan 8.290 nan 0.000 0.483 147 P HA -0.006 nan 4.420 nan 0.000 0.219 147 P C 1.117 178.418 177.300 0.001 0.000 1.146 147 P CA 0.991 64.105 63.100 0.022 0.000 0.808 147 P CB 0.198 31.905 31.700 0.013 0.000 0.779 148 R N -2.226 118.286 120.500 0.021 0.000 2.629 148 R HA 0.216 4.556 4.340 -0.000 0.000 0.386 148 R C -0.476 175.651 176.300 -0.289 0.000 1.071 148 R CA -0.164 55.870 56.100 -0.111 0.000 1.104 148 R CB 0.181 30.391 30.300 -0.149 0.000 1.370 148 R HN 0.304 nan 8.270 nan 0.000 0.574 149 H N 0.264 119.321 119.070 -0.022 0.000 3.078 149 H HA 0.319 4.875 4.556 -0.001 0.000 0.319 149 H C -0.977 174.355 175.328 0.008 0.000 0.995 149 H CA -0.569 55.475 56.048 -0.007 0.000 1.417 149 H CB 1.228 30.985 29.762 -0.009 0.000 1.598 149 H HN -0.096 nan 8.280 nan 0.000 0.515 150 R N 3.606 124.176 120.500 0.117 0.000 2.483 150 R HA 0.503 4.843 4.340 -0.000 0.000 0.303 150 R C -1.843 174.633 176.300 0.295 0.000 0.987 150 R CA -0.799 55.408 56.100 0.177 0.000 0.881 150 R CB 0.608 30.953 30.300 0.076 0.000 1.177 150 R HN 0.350 nan 8.270 nan 0.000 0.451 151 L N 3.041 124.438 121.223 0.290 0.000 2.346 151 L HA 0.442 4.782 4.340 -0.000 0.000 0.276 151 L C -0.341 176.592 176.870 0.105 0.000 1.006 151 L CA -0.364 54.608 54.840 0.221 0.000 0.817 151 L CB 1.954 44.115 42.059 0.170 0.000 1.272 151 L HN 0.610 nan 8.230 nan 0.000 0.421 152 Q N 1.521 121.244 119.800 -0.128 0.000 2.257 152 Q HA 0.566 4.905 4.340 -0.000 0.000 0.255 152 Q C -1.196 174.717 176.000 -0.145 0.000 0.920 152 Q CA -0.702 54.796 55.803 -0.509 0.000 0.927 152 Q CB 1.631 29.778 28.738 -0.985 0.000 1.229 152 Q HN 0.481 nan 8.270 nan 0.000 0.433 153 V N 6.058 125.886 119.914 -0.144 0.000 2.508 153 V HA 0.234 4.354 4.120 -0.000 0.000 0.281 153 V C 0.042 176.009 176.094 -0.213 0.000 1.041 153 V CA 0.083 62.308 62.300 -0.126 0.000 1.016 153 V CB 0.497 32.285 31.823 -0.059 0.000 0.984 153 V HN 0.672 nan 8.190 nan 0.000 0.478 154 I N 3.798 124.219 120.570 -0.249 0.000 2.447 154 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 154 I C 0.176 176.150 176.117 -0.239 0.000 1.023 154 I CA -0.493 60.671 61.300 -0.228 0.000 1.083 154 I CB 1.902 39.775 38.000 -0.211 0.000 1.245 154 I HN 0.611 nan 8.210 nan 0.000 0.434 155 E N 4.837 124.897 120.200 -0.234 0.000 2.384 155 E HA 0.380 4.730 4.350 -0.000 0.000 0.266 155 E C -0.199 176.234 176.600 -0.279 0.000 1.012 155 E CA -0.050 56.178 56.400 -0.287 0.000 0.901 155 E CB 0.808 30.276 29.700 -0.387 0.000 0.967 155 E HN 0.740 nan 8.360 nan 0.000 0.435 156 A N 5.338 128.041 122.820 -0.194 0.000 3.453 156 A HA 0.197 4.517 4.320 -0.000 0.000 0.262 156 A C -1.074 176.483 177.584 -0.044 0.000 1.026 156 A CA -0.498 51.442 52.037 -0.163 0.000 0.938 156 A CB -0.042 18.856 19.000 -0.170 0.000 1.246 156 A HN 0.795 nan 8.150 nan 0.000 0.546 157 H N -0.805 118.214 119.070 -0.085 0.000 2.660 157 H HA 0.518 5.073 4.556 -0.003 0.000 0.374 157 H C 1.485 176.786 175.328 -0.044 0.000 1.291 157 H CA 0.737 56.759 56.048 -0.043 0.000 1.437 157 H CB 1.004 30.751 29.762 -0.025 0.000 1.509 157 H HN 0.821 nan 8.280 nan 0.000 0.614 158 G N -0.261 108.634 108.800 0.158 0.000 3.435 158 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.197 158 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.197 158 G C 0.935 175.957 174.900 0.204 0.000 1.497 158 G CA 0.462 45.669 45.100 0.178 0.000 1.043 158 G HN 0.696 nan 8.290 nan 0.000 0.466 159 H N 2.143 121.289 119.070 0.127 0.000 2.319 159 H HA 0.248 4.806 4.556 0.002 0.000 0.299 159 H C 1.582 176.985 175.328 0.125 0.000 1.092 159 H CA 3.038 59.123 56.048 0.061 0.000 1.302 159 H CB -0.054 29.624 29.762 -0.140 0.000 1.373 159 H HN 0.895 nan 8.280 nan 0.000 0.497 160 S N -0.952 114.759 115.700 0.019 0.000 2.618 160 S HA 0.185 4.655 4.470 -0.000 0.000 0.277 160 S C -0.083 174.483 174.600 -0.056 0.000 1.138 160 S CA -0.321 57.865 58.200 -0.023 0.000 0.844 160 S CB 1.781 64.912 63.200 -0.114 0.000 1.127 160 S HN 0.408 nan 8.310 nan 0.000 0.474 161 D N -0.126 120.194 120.400 -0.133 0.000 2.349 161 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 161 D C 0.596 176.485 176.300 -0.684 0.000 1.029 161 D CA 0.514 54.310 54.000 -0.339 0.000 0.879 161 D CB -0.213 40.458 40.800 -0.214 0.000 0.906 161 D HN 0.689 nan 8.370 nan 0.000 0.528 162 D N -1.443 118.748 120.400 -0.349 0.000 2.500 162 D HA -0.023 4.616 4.640 -0.000 0.000 0.217 162 D C 0.001 176.316 176.300 0.026 0.000 1.159 162 D CA -0.517 53.356 54.000 -0.211 0.000 0.828 162 D CB -1.084 39.628 40.800 -0.147 0.000 1.039 162 D HN 0.290 nan 8.370 nan 0.000 0.512 163 H N 1.015 120.088 119.070 0.006 0.000 2.848 163 H HA 0.316 4.872 4.556 0.001 0.000 0.341 163 H C 0.050 175.374 175.328 -0.007 0.000 1.060 163 H CA -0.007 56.030 56.048 -0.018 0.000 1.444 163 H CB 1.001 30.684 29.762 -0.132 0.000 1.446 163 H HN -0.006 nan 8.280 nan 0.000 0.583 164 V N 3.324 123.178 119.914 -0.099 0.000 3.074 164 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 164 V C -0.437 175.451 176.094 -0.343 0.000 1.117 164 V CA -0.495 61.678 62.300 -0.213 0.000 1.014 164 V CB 1.491 33.100 31.823 -0.357 0.000 1.057 164 V HN 0.693 nan 8.190 nan 0.000 0.438 165 V N -0.527 119.138 119.914 -0.416 0.000 3.046 165 V HA 0.823 4.943 4.120 -0.000 0.000 0.316 165 V C -1.094 174.655 176.094 -0.574 0.000 1.104 165 V CA -0.876 61.206 62.300 -0.365 0.000 1.006 165 V CB 1.977 33.735 31.823 -0.107 0.000 1.058 165 V HN 0.861 nan 8.190 nan 0.000 0.440 166 F N 1.822 121.861 119.950 0.148 0.000 2.536 166 F HA 0.620 5.148 4.527 0.002 0.000 0.322 166 F C -0.921 175.045 175.800 0.276 0.000 1.144 166 F CA -0.517 57.577 58.000 0.158 0.000 0.924 166 F CB 1.883 40.966 39.000 0.138 0.000 1.181 166 F HN 0.696 nan 8.300 nan 0.000 0.438 167 Y N 3.308 123.719 120.300 0.185 0.000 2.335 167 Y HA 0.385 4.936 4.550 0.001 0.000 0.338 167 Y C -0.801 175.185 175.900 0.143 0.000 0.977 167 Y CA -1.530 56.636 58.100 0.109 0.000 1.114 167 Y CB 1.148 39.609 38.460 0.001 0.000 1.182 167 Y HN 0.517 nan 8.280 nan 0.000 0.463 168 D N 5.556 125.781 120.400 -0.292 0.000 2.467 168 D HA 0.090 4.730 4.640 -0.000 0.000 0.220 168 D C 0.437 176.330 176.300 -0.678 0.000 1.103 168 D CA 0.126 53.952 54.000 -0.289 0.000 0.886 168 D CB 1.381 42.150 40.800 -0.052 0.000 1.025 168 D HN 0.555 nan 8.370 nan 0.000 0.514 169 V N 5.333 124.857 119.914 -0.649 0.000 2.667 169 V HA -0.095 4.024 4.120 -0.000 0.000 0.252 169 V C 2.362 178.316 176.094 -0.233 0.000 1.065 169 V CA 1.496 63.453 62.300 -0.571 0.000 1.083 169 V CB -0.356 31.406 31.823 -0.102 0.000 0.692 169 V HN 0.555 nan 8.190 nan 0.000 0.468 170 R N 0.197 120.593 120.500 -0.173 0.000 2.105 170 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 170 R C 2.080 178.302 176.300 -0.131 0.000 1.135 170 R CA 1.870 57.891 56.100 -0.131 0.000 0.967 170 R CB -0.138 30.077 30.300 -0.142 0.000 0.861 170 R HN 0.462 nan 8.270 nan 0.000 0.442 171 R N -0.268 120.137 120.500 -0.158 0.000 2.362 171 R HA 0.192 4.532 4.340 -0.000 0.000 0.227 171 R C -0.166 176.068 176.300 -0.111 0.000 0.905 171 R CA -0.392 55.633 56.100 -0.125 0.000 1.067 171 R CB 0.543 30.772 30.300 -0.118 0.000 1.078 171 R HN 0.060 nan 8.270 nan 0.000 0.516 172 R N 1.437 121.856 120.500 -0.136 0.000 3.251 172 R HA -0.194 4.146 4.340 -0.000 0.000 0.249 172 R C -0.516 175.780 176.300 -0.008 0.000 0.949 172 R CA 0.646 56.728 56.100 -0.030 0.000 0.645 172 R CB -1.918 28.403 30.300 0.034 0.000 1.065 172 R HN 0.375 nan 8.270 nan 0.000 0.452 173 R N 0.856 121.289 120.500 -0.112 0.000 2.480 173 R HA 0.464 4.804 4.340 -0.000 0.000 0.306 173 R C -1.001 175.279 176.300 -0.032 0.000 0.958 173 R CA -0.855 55.169 56.100 -0.127 0.000 0.861 173 R CB 0.966 31.141 30.300 -0.208 0.000 1.171 173 R HN 0.063 nan 8.270 nan 0.000 0.445 174 L N 5.534 126.734 121.223 -0.038 0.000 2.343 174 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 174 L C -1.579 175.219 176.870 -0.120 0.000 0.996 174 L CA -0.277 54.620 54.840 0.095 0.000 0.831 174 L CB 1.196 43.300 42.059 0.074 0.000 1.232 174 L HN 0.553 nan 8.230 nan 0.000 0.413 175 F N 4.905 124.919 119.950 0.107 0.000 2.405 175 F HA 0.197 4.723 4.527 -0.001 0.000 0.358 175 F C 1.394 177.266 175.800 0.119 0.000 1.151 175 F CA -0.327 57.734 58.000 0.102 0.000 1.161 175 F CB 0.459 39.580 39.000 0.202 0.000 1.245 175 F HN 0.720 nan 8.300 nan 0.000 0.545 176 C N 1.020 120.432 119.300 0.187 0.000 2.791 176 C HA 0.615 5.075 4.460 -0.000 0.000 0.270 176 C C 1.577 176.669 174.990 0.169 0.000 1.257 176 C CA -0.168 58.907 59.018 0.095 0.000 1.699 176 C CB -1.313 26.400 27.740 -0.045 0.000 1.904 176 C HN 1.082 nan 8.230 nan 0.000 0.603 177 G N 1.847 110.798 108.800 0.252 0.000 2.596 177 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.295 177 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.295 177 G C 0.025 175.020 174.900 0.158 0.000 1.240 177 G CA 1.034 46.284 45.100 0.250 0.000 0.985 177 G HN 0.446 nan 8.290 nan 0.000 0.555 178 D N 1.199 121.632 120.400 0.054 0.000 2.424 178 D HA 0.494 5.134 4.640 -0.000 0.000 0.220 178 D C 2.017 177.981 176.300 -0.561 0.000 1.150 178 D CA 0.900 54.735 54.000 -0.275 0.000 0.831 178 D CB 0.041 40.437 40.800 -0.673 0.000 0.981 178 D HN 0.711 nan 8.370 nan 0.000 0.500 179 A N -0.015 122.425 122.820 -0.635 0.000 2.119 179 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 179 A C 1.658 178.862 177.584 -0.633 0.000 1.153 179 A CA 0.780 52.382 52.037 -0.725 0.000 0.692 179 A CB -0.048 18.516 19.000 -0.726 0.000 0.799 179 A HN 0.161 nan 8.150 nan 0.000 0.458 180 L N -1.623 119.304 121.223 -0.493 0.000 2.585 180 L HA 0.369 4.709 4.340 -0.000 0.000 0.226 180 L C 1.361 178.088 176.870 -0.238 0.000 1.113 180 L CA 1.076 55.530 54.840 -0.643 0.000 0.876 180 L CB -0.539 40.776 42.059 -1.240 0.000 1.072 180 L HN 0.606 nan 8.230 nan 0.000 0.468 181 G N -0.520 108.312 108.800 0.053 0.000 2.512 181 G HA2 0.083 4.043 3.960 -0.000 0.000 0.210 181 G HA3 0.083 4.043 3.960 -0.000 0.000 0.210 181 G C -0.551 174.641 174.900 0.485 0.000 1.295 181 G CA -0.437 44.837 45.100 0.290 0.000 0.934 181 G HN 0.487 nan 8.290 nan 0.000 0.554 182 A N -0.770 122.308 122.820 0.431 0.000 2.288 182 A HA 0.702 5.022 4.320 -0.000 0.000 0.320 182 A C -0.525 177.157 177.584 0.164 0.000 1.217 182 A CA -0.253 52.002 52.037 0.363 0.000 0.840 182 A CB 0.926 20.076 19.000 0.250 0.000 1.179 182 A HN 1.795 nan 8.150 nan 0.000 0.504 183 F N 2.829 122.669 119.950 -0.184 0.000 2.472 183 F HA 0.184 4.710 4.527 -0.001 0.000 0.364 183 F C 0.442 176.033 175.800 -0.349 0.000 1.090 183 F CA -0.232 57.368 58.000 -0.666 0.000 1.188 183 F CB 0.651 39.125 39.000 -0.876 0.000 1.105 183 F HN 0.592 nan 8.300 nan 0.000 0.536 184 D N 5.829 125.641 120.400 -0.980 0.000 2.374 184 D HA 0.026 4.666 4.640 -0.000 0.000 0.240 184 D C 0.826 176.720 176.300 -0.676 0.000 1.229 184 D CA 0.181 53.794 54.000 -0.645 0.000 0.895 184 D CB 0.630 41.085 40.800 -0.574 0.000 1.046 184 D HN 0.724 nan 8.370 nan 0.000 0.498 185 E N 2.210 122.245 120.200 -0.275 0.000 2.153 185 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 185 E C 1.712 178.257 176.600 -0.092 0.000 0.988 185 E CA 1.011 57.364 56.400 -0.079 0.000 0.811 185 E CB 0.173 29.894 29.700 0.036 0.000 0.746 185 E HN 0.543 nan 8.360 nan 0.000 0.466 186 A N 1.124 123.874 122.820 -0.117 0.000 1.930 186 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 186 A C 1.827 179.356 177.584 -0.093 0.000 1.176 186 A CA 0.999 52.992 52.037 -0.072 0.000 0.632 186 A CB 0.120 19.090 19.000 -0.050 0.000 0.819 186 A HN 0.018 nan 8.150 nan 0.000 0.445 187 E N -1.935 118.158 120.200 -0.178 0.000 2.490 187 E HA 0.220 4.570 4.350 -0.000 0.000 0.209 187 E C 0.981 177.446 176.600 -0.225 0.000 0.971 187 E CA 0.657 56.959 56.400 -0.164 0.000 0.988 187 E CB 0.352 29.962 29.700 -0.150 0.000 1.029 187 E HN 0.753 nan 8.360 nan 0.000 0.496 188 G N 1.944 110.502 108.800 -0.403 0.000 2.160 188 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 188 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 188 G C 0.359 174.946 174.900 -0.521 0.000 1.022 188 G CA 0.557 45.404 45.100 -0.422 0.000 0.741 188 G HN 0.278 nan 8.290 nan 0.000 0.508 189 V N -4.758 114.697 119.914 -0.765 0.000 3.102 189 V HA 0.919 5.039 4.120 -0.000 0.000 0.312 189 V C 0.033 175.725 176.094 -0.670 0.000 1.135 189 V CA -2.408 59.617 62.300 -0.458 0.000 1.022 189 V CB 1.346 33.049 31.823 -0.200 0.000 1.056 189 V HN 0.353 nan 8.190 nan 0.000 0.436 190 W N 1.494 122.697 121.300 -0.162 0.000 2.316 190 W HA 0.719 5.379 4.660 0.001 0.000 0.321 190 W C 0.402 176.778 176.519 -0.238 0.000 1.203 190 W CA -0.365 56.912 57.345 -0.113 0.000 1.214 190 W CB 0.942 30.419 29.460 0.028 0.000 1.169 190 W HN 0.387 nan 8.180 nan 0.000 0.561 191 R N 3.395 123.819 120.500 -0.126 0.000 2.295 191 R HA 0.360 4.700 4.340 -0.000 0.000 0.324 191 R C -2.544 173.710 176.300 -0.076 0.000 0.968 191 R CA -2.744 53.088 56.100 -0.447 0.000 0.837 191 R CB 0.345 29.923 30.300 -1.204 0.000 1.133 191 R HN 0.130 nan 8.270 nan 0.000 0.450 192 P HA 0.125 nan 4.420 nan 0.000 0.268 192 P C -0.322 176.966 177.300 -0.020 0.000 1.205 192 P CA -0.027 63.107 63.100 0.057 0.000 0.771 192 P CB 0.635 32.331 31.700 -0.007 0.000 0.858 193 L N 3.095 124.232 121.223 -0.142 0.000 2.495 193 L HA 0.279 4.618 4.340 -0.000 0.000 0.248 193 L C -0.453 175.969 176.870 -0.746 0.000 1.229 193 L CA -0.688 53.864 54.840 -0.479 0.000 0.942 193 L CB 1.081 43.064 42.059 -0.127 0.000 1.242 193 L HN 0.034 nan 8.230 nan 0.000 0.484 194 V N 1.841 121.257 119.914 -0.830 0.000 2.247 194 V HA 0.217 4.337 4.120 -0.000 0.000 0.262 194 V C 0.502 176.439 176.094 -0.262 0.000 1.096 194 V CA 0.208 62.130 62.300 -0.629 0.000 0.895 194 V CB 0.076 31.529 31.823 -0.615 0.000 1.141 194 V HN 0.562 nan 8.190 nan 0.000 0.478 195 F N 0.991 120.899 119.950 -0.070 0.000 2.678 195 F HA 0.215 4.737 4.527 -0.009 0.000 0.305 195 F C 1.538 177.311 175.800 -0.046 0.000 1.090 195 F CA -0.073 57.888 58.000 -0.065 0.000 1.272 195 F CB 0.711 39.662 39.000 -0.081 0.000 1.060 195 F HN 0.484 nan 8.300 nan 0.000 0.576 196 D N -0.946 119.510 120.400 0.093 0.000 2.871 196 D HA 0.010 4.650 4.640 -0.000 0.000 0.291 196 D C -0.444 175.878 176.300 0.037 0.000 1.150 196 D CA 0.450 54.488 54.000 0.063 0.000 0.999 196 D CB 0.819 41.645 40.800 0.043 0.000 1.452 196 D HN -0.067 nan 8.370 nan 0.000 0.465 197 D N 0.238 120.657 120.400 0.033 0.000 2.738 197 D HA 0.033 4.673 4.640 -0.000 0.000 0.218 197 D C 0.321 176.641 176.300 0.033 0.000 1.345 197 D CA -0.280 53.738 54.000 0.030 0.000 0.943 197 D CB 1.002 41.827 40.800 0.041 0.000 1.514 197 D HN 0.139 nan 8.370 nan 0.000 0.585 198 M N 3.001 122.599 119.600 -0.002 0.000 2.132 198 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 198 M C 1.615 177.936 176.300 0.034 0.000 1.065 198 M CA 1.501 56.789 55.300 -0.020 0.000 1.122 198 M CB 0.155 32.724 32.600 -0.052 0.000 1.365 198 M HN 0.558 nan 8.290 nan 0.000 0.411 199 E N 0.092 120.309 120.200 0.029 0.000 2.110 199 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 199 E C 1.752 178.382 176.600 0.049 0.000 0.988 199 E CA 1.300 57.719 56.400 0.033 0.000 0.804 199 E CB -0.097 29.618 29.700 0.024 0.000 0.745 199 E HN 0.614 nan 8.360 nan 0.000 0.458 200 A N 0.341 123.198 122.820 0.061 0.000 1.898 200 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 200 A C 2.050 179.672 177.584 0.064 0.000 1.181 200 A CA 1.353 53.428 52.037 0.062 0.000 0.620 200 A CB -0.956 18.101 19.000 0.094 0.000 0.819 200 A HN 0.590 nan 8.150 nan 0.000 0.442 201 Y N 0.457 120.729 120.300 -0.047 0.000 2.145 201 Y HA -0.178 4.373 4.550 0.002 0.000 0.286 201 Y C 1.994 177.836 175.900 -0.096 0.000 1.145 201 Y CA 1.991 60.040 58.100 -0.086 0.000 1.148 201 Y CB -0.218 38.183 38.460 -0.097 0.000 0.981 201 Y HN 0.217 nan 8.280 nan 0.000 0.507 202 L N 0.071 121.362 121.223 0.113 0.000 2.056 202 L HA -0.184 4.155 4.340 -0.000 0.000 0.207 202 L C 2.633 179.560 176.870 0.096 0.000 1.078 202 L CA 1.610 56.463 54.840 0.022 0.000 0.749 202 L CB -0.630 41.387 42.059 -0.071 0.000 0.901 202 L HN 0.267 nan 8.230 nan 0.000 0.433 203 E N 0.163 120.392 120.200 0.048 0.000 2.153 203 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 203 E C 2.175 178.745 176.600 -0.051 0.000 0.988 203 E CA 1.411 57.821 56.400 0.016 0.000 0.811 203 E CB 0.144 29.843 29.700 -0.002 0.000 0.746 203 E HN 0.383 nan 8.360 nan 0.000 0.466 204 S N 0.711 116.350 115.700 -0.101 0.000 2.368 204 S HA -0.071 4.398 4.470 -0.000 0.000 0.224 204 S C 2.109 176.590 174.600 -0.198 0.000 1.029 204 S CA 0.811 58.905 58.200 -0.176 0.000 0.988 204 S CB -0.159 62.900 63.200 -0.236 0.000 0.838 204 S HN 0.263 nan 8.310 nan 0.000 0.462 205 L N 1.273 122.381 121.223 -0.191 0.000 2.093 205 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 205 L C 2.465 179.274 176.870 -0.102 0.000 1.085 205 L CA 1.080 55.820 54.840 -0.167 0.000 0.755 205 L CB -0.634 41.365 42.059 -0.100 0.000 0.904 205 L HN 0.339 nan 8.230 nan 0.000 0.435 206 E N 0.082 120.259 120.200 -0.039 0.000 2.070 206 E HA -0.269 4.080 4.350 -0.000 0.000 0.197 206 E C 2.341 178.858 176.600 -0.139 0.000 1.004 206 E CA 1.315 57.641 56.400 -0.123 0.000 0.805 206 E CB -0.131 29.522 29.700 -0.079 0.000 0.744 206 E HN 0.404 nan 8.360 nan 0.000 0.451 207 R N 0.309 120.730 120.500 -0.133 0.000 2.073 207 R HA -0.039 4.300 4.340 -0.000 0.000 0.229 207 R C 2.490 178.680 176.300 -0.182 0.000 1.120 207 R CA 0.812 56.823 56.100 -0.148 0.000 0.967 207 R CB -0.207 30.005 30.300 -0.148 0.000 0.862 207 R HN 0.180 nan 8.270 nan 0.000 0.436 208 L N 0.632 121.731 121.223 -0.206 0.000 2.141 208 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 208 L C 2.298 179.031 176.870 -0.229 0.000 1.094 208 L CA 1.212 55.906 54.840 -0.244 0.000 0.763 208 L CB -0.340 41.563 42.059 -0.260 0.000 0.908 208 L HN 0.241 nan 8.230 nan 0.000 0.437 209 Q N -0.131 119.552 119.800 -0.195 0.000 2.226 209 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 209 Q C 2.034 177.940 176.000 -0.156 0.000 0.975 209 Q CA 1.105 56.805 55.803 -0.172 0.000 0.866 209 Q CB -0.028 28.607 28.738 -0.172 0.000 0.915 209 Q HN 0.478 nan 8.270 nan 0.000 0.440 210 R N 0.025 120.431 120.500 -0.158 0.000 2.299 210 R HA 0.099 4.438 4.340 -0.000 0.000 0.197 210 R C 0.314 176.527 176.300 -0.145 0.000 0.971 210 R CA -0.057 55.963 56.100 -0.134 0.000 1.030 210 R CB -0.052 30.177 30.300 -0.118 0.000 0.932 210 R HN 0.183 nan 8.270 nan 0.000 0.477 211 L N 2.127 123.220 121.223 -0.216 0.000 2.499 211 L HA 0.064 4.403 4.340 -0.000 0.000 0.281 211 L C -1.848 174.936 176.870 -0.144 0.000 1.234 211 L CA -1.655 53.014 54.840 -0.285 0.000 0.839 211 L CB -0.177 41.529 42.059 -0.588 0.000 1.104 211 L HN -0.202 nan 8.230 nan 0.000 0.500 212 P HA -0.030 nan 4.420 nan 0.000 0.265 212 P C -0.587 176.735 177.300 0.037 0.000 1.187 212 P CA -0.064 63.057 63.100 0.035 0.000 0.766 212 P CB 0.188 31.970 31.700 0.137 0.000 0.820 213 T N 3.562 118.127 114.554 0.019 0.000 2.819 213 T HA -0.037 4.313 4.350 -0.000 0.000 0.282 213 T C 0.550 175.275 174.700 0.041 0.000 1.013 213 T CA 0.310 62.417 62.100 0.011 0.000 1.159 213 T CB -0.430 68.442 68.868 0.007 0.000 1.007 213 T HN 0.166 nan 8.240 nan 0.000 0.514 214 L N 4.178 125.416 121.223 0.025 0.000 2.397 214 L HA 0.254 4.593 4.340 -0.000 0.000 0.271 214 L C 1.430 178.309 176.870 0.014 0.000 1.148 214 L CA -0.440 54.426 54.840 0.044 0.000 0.825 214 L CB 0.527 42.596 42.059 0.017 0.000 1.117 214 L HN 0.659 nan 8.230 nan 0.000 0.456 215 L N 1.470 122.697 121.223 0.006 0.000 2.357 215 L HA 0.156 4.496 4.340 -0.000 0.000 0.211 215 L C 0.362 177.205 176.870 -0.045 0.000 1.075 215 L CA 0.517 55.346 54.840 -0.020 0.000 0.830 215 L CB 0.225 42.268 42.059 -0.026 0.000 0.996 215 L HN 0.658 nan 8.230 nan 0.000 0.467 216 Q N 0.773 120.533 119.800 -0.068 0.000 2.285 216 Q HA 0.527 4.867 4.340 -0.000 0.000 0.269 216 Q C -1.600 174.312 176.000 -0.148 0.000 1.030 216 Q CA -0.457 55.273 55.803 -0.120 0.000 0.788 216 Q CB 3.291 31.928 28.738 -0.168 0.000 1.266 216 Q HN -0.068 nan 8.270 nan 0.000 0.438 217 L N 3.951 125.088 121.223 -0.143 0.000 2.372 217 L HA 0.571 4.911 4.340 -0.000 0.000 0.274 217 L C -1.632 175.151 176.870 -0.146 0.000 0.988 217 L CA -0.260 54.508 54.840 -0.118 0.000 0.833 217 L CB 1.389 43.432 42.059 -0.027 0.000 1.236 217 L HN 0.661 nan 8.230 nan 0.000 0.410 218 I N 8.235 128.676 120.570 -0.215 0.000 2.502 218 I HA 0.369 4.539 4.170 -0.000 0.000 0.276 218 I C -2.132 173.977 176.117 -0.012 0.000 1.057 218 I CA -1.522 59.622 61.300 -0.261 0.000 1.163 218 I CB 1.224 38.780 38.000 -0.740 0.000 1.288 218 I HN 0.469 nan 8.210 nan 0.000 0.479 219 P HA 0.138 nan 4.420 nan 0.000 0.289 219 P C 1.001 178.467 177.300 0.276 0.000 1.299 219 P CA -0.187 63.060 63.100 0.245 0.000 0.766 219 P CB 0.925 32.864 31.700 0.397 0.000 1.226 220 G N -1.743 107.201 108.800 0.239 0.000 2.534 220 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.217 220 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.217 220 G C 0.396 175.101 174.900 -0.325 0.000 1.128 220 G CA 0.622 45.792 45.100 0.116 0.000 0.784 220 G HN 0.544 nan 8.290 nan 0.000 0.542 221 H N -2.001 117.252 119.070 0.305 0.000 2.865 221 H HA 0.443 4.998 4.556 -0.001 0.000 0.362 221 H C 0.796 176.245 175.328 0.203 0.000 1.114 221 H CA -0.135 56.020 56.048 0.178 0.000 1.208 221 H CB 1.709 31.581 29.762 0.184 0.000 1.727 221 H HN 0.195 nan 8.280 nan 0.000 0.534 222 G N 1.265 110.218 108.800 0.255 0.000 2.213 222 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.226 222 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.226 222 G C 0.599 175.598 174.900 0.163 0.000 0.992 222 G CA 0.346 45.570 45.100 0.206 0.000 0.632 222 G HN 1.531 nan 8.290 nan 0.000 0.511 223 G N -1.097 107.832 108.800 0.215 0.000 2.396 223 G HA2 0.303 4.263 3.960 -0.000 0.000 0.254 223 G HA3 0.303 4.263 3.960 -0.000 0.000 0.254 223 G C -0.576 174.395 174.900 0.119 0.000 1.248 223 G CA -0.080 45.144 45.100 0.207 0.000 1.033 223 G HN 1.538 nan 8.290 nan 0.000 0.502 224 L N 0.297 121.546 121.223 0.043 0.000 2.307 224 L HA 0.837 5.177 4.340 -0.000 0.000 0.284 224 L C -0.231 176.572 176.870 -0.112 0.000 1.023 224 L CA -1.038 53.761 54.840 -0.069 0.000 0.810 224 L CB 0.926 42.944 42.059 -0.068 0.000 1.231 224 L HN 0.575 nan 8.230 nan 0.000 0.423 225 L N 5.764 126.890 121.223 -0.163 0.000 2.317 225 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 225 L C -0.109 176.684 176.870 -0.129 0.000 1.024 225 L CA -0.655 54.061 54.840 -0.207 0.000 0.810 225 L CB 1.601 43.480 42.059 -0.301 0.000 1.240 225 L HN 0.714 nan 8.230 nan 0.000 0.427 226 R N 1.377 121.816 120.500 -0.101 0.000 2.885 226 R HA 0.866 5.206 4.340 -0.000 0.000 0.260 226 R C 0.194 176.475 176.300 -0.032 0.000 1.107 226 R CA -0.069 55.997 56.100 -0.057 0.000 0.978 226 R CB 1.075 31.349 30.300 -0.042 0.000 1.227 226 R HN 0.661 nan 8.270 nan 0.000 0.473 227 G N 1.103 109.896 108.800 -0.012 0.000 2.564 227 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.273 227 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.273 227 G C 0.659 175.563 174.900 0.006 0.000 1.242 227 G CA 0.889 45.992 45.100 0.005 0.000 0.951 227 G HN 1.003 nan 8.290 nan 0.000 0.564 228 R N 0.301 120.812 120.500 0.019 0.000 2.200 228 R HA 0.111 4.451 4.340 -0.000 0.000 0.234 228 R C 2.562 178.880 176.300 0.031 0.000 1.127 228 R CA 2.036 58.152 56.100 0.026 0.000 0.989 228 R CB -0.448 29.875 30.300 0.037 0.000 0.869 228 R HN 0.513 nan 8.270 nan 0.000 0.459 229 L N 0.560 121.787 121.223 0.007 0.000 2.141 229 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 229 L C 2.790 179.684 176.870 0.040 0.000 1.094 229 L CA 1.153 56.000 54.840 0.012 0.000 0.763 229 L CB -0.482 41.493 42.059 -0.141 0.000 0.908 229 L HN 0.400 nan 8.230 nan 0.000 0.437 230 A N -0.051 122.769 122.820 -0.000 0.000 1.898 230 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 230 A C 2.535 180.122 177.584 0.005 0.000 1.183 230 A CA 1.216 53.254 52.037 0.000 0.000 0.622 230 A CB -0.555 18.428 19.000 -0.030 0.000 0.824 230 A HN 0.329 nan 8.150 nan 0.000 0.444 231 A N -0.129 122.695 122.820 0.006 0.000 1.933 231 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 231 A C 1.449 179.033 177.584 -0.000 0.000 1.175 231 A CA 1.893 53.930 52.037 0.000 0.000 0.628 231 A CB -0.367 18.635 19.000 0.004 0.000 0.814 231 A HN 0.402 nan 8.150 nan 0.000 0.444 232 D N -1.117 119.300 120.400 0.028 0.000 2.369 232 D HA 0.165 4.804 4.640 -0.000 0.000 0.211 232 D C 1.792 178.124 176.300 0.055 0.000 1.077 232 D CA 0.733 54.755 54.000 0.037 0.000 0.842 232 D CB -0.156 40.682 40.800 0.064 0.000 0.947 232 D HN 0.375 nan 8.370 nan 0.000 0.509 233 G N 1.327 110.161 108.800 0.055 0.000 2.459 233 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 233 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 233 G C 1.676 176.448 174.900 -0.213 0.000 1.183 233 G CA 1.131 46.262 45.100 0.051 0.000 0.776 233 G HN 0.352 nan 8.290 nan 0.000 0.552 234 A N 0.450 123.138 122.820 -0.220 0.000 1.933 234 A HA -0.021 4.298 4.320 -0.000 0.000 0.218 234 A C 2.172 179.660 177.584 -0.160 0.000 1.175 234 A CA 2.066 53.943 52.037 -0.266 0.000 0.628 234 A CB -0.460 18.401 19.000 -0.231 0.000 0.814 234 A HN 0.509 nan 8.150 nan 0.000 0.444 235 E N -0.158 119.983 120.200 -0.098 0.000 2.051 235 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 235 E C 2.147 178.766 176.600 0.033 0.000 0.991 235 E CA 1.328 57.699 56.400 -0.048 0.000 0.799 235 E CB -0.076 29.593 29.700 -0.051 0.000 0.748 235 E HN 0.551 nan 8.360 nan 0.000 0.449 236 S N 0.410 116.139 115.700 0.047 0.000 2.368 236 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 236 S C 2.025 176.701 174.600 0.126 0.000 1.030 236 S CA 0.919 59.203 58.200 0.140 0.000 0.999 236 S CB -0.252 63.114 63.200 0.277 0.000 0.844 236 S HN 0.477 nan 8.310 nan 0.000 0.459 237 A N 0.493 123.260 122.820 -0.089 0.000 1.908 237 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 237 A C 1.931 179.526 177.584 0.017 0.000 1.181 237 A CA 1.688 53.622 52.037 -0.172 0.000 0.627 237 A CB -0.996 17.657 19.000 -0.578 0.000 0.818 237 A HN 0.615 nan 8.150 nan 0.000 0.445 238 Y N 0.760 121.008 120.300 -0.086 0.000 2.145 238 Y HA -0.203 4.351 4.550 0.005 0.000 0.286 238 Y C 2.789 178.707 175.900 0.029 0.000 1.145 238 Y CA 2.383 60.468 58.100 -0.024 0.000 1.148 238 Y CB -0.489 37.933 38.460 -0.064 0.000 0.981 238 Y HN 0.313 nan 8.280 nan 0.000 0.507 239 T N 0.527 115.242 114.554 0.268 0.000 2.684 239 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 239 T C 1.585 176.354 174.700 0.115 0.000 1.036 239 T CA 1.736 63.949 62.100 0.188 0.000 1.148 239 T CB -0.216 68.744 68.868 0.153 0.000 0.863 239 T HN 0.372 nan 8.240 nan 0.000 0.436 240 E N 0.326 120.600 120.200 0.123 0.000 2.150 240 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 240 E C 2.491 179.147 176.600 0.095 0.000 0.985 240 E CA 0.418 56.889 56.400 0.119 0.000 0.814 240 E CB -0.779 29.014 29.700 0.154 0.000 0.752 240 E HN 0.478 nan 8.360 nan 0.000 0.466 241 C N 0.719 120.054 119.300 0.059 0.000 2.432 241 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 241 C C 2.702 177.673 174.990 -0.033 0.000 1.249 241 C CA 0.435 59.452 59.018 -0.001 0.000 1.725 241 C CB -1.116 26.606 27.740 -0.030 0.000 2.028 241 C HN 0.359 nan 8.230 nan 0.000 0.477 242 L N 0.323 121.512 121.223 -0.056 0.000 2.131 242 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 242 L C 2.909 179.795 176.870 0.026 0.000 1.092 242 L CA 1.667 56.492 54.840 -0.025 0.000 0.759 242 L CB -0.862 41.196 42.059 -0.002 0.000 0.903 242 L HN 0.420 nan 8.230 nan 0.000 0.435 243 R N 0.397 120.928 120.500 0.050 0.000 2.092 243 R HA -0.193 4.147 4.340 -0.000 0.000 0.231 243 R C 2.320 178.665 176.300 0.076 0.000 1.119 243 R CA 1.239 57.377 56.100 0.064 0.000 0.970 243 R CB -0.147 30.200 30.300 0.078 0.000 0.864 243 R HN 0.194 nan 8.270 nan 0.000 0.440 244 L N 0.602 121.879 121.223 0.091 0.000 2.056 244 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 244 L C 2.124 179.034 176.870 0.065 0.000 1.078 244 L CA 1.569 56.471 54.840 0.104 0.000 0.749 244 L CB -0.648 41.499 42.059 0.147 0.000 0.901 244 L HN 0.263 nan 8.230 nan 0.000 0.433 245 C N -0.224 119.100 119.300 0.039 0.000 2.413 245 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 245 C C 2.810 177.831 174.990 0.052 0.000 1.236 245 C CA 1.118 60.153 59.018 0.028 0.000 1.735 245 C CB -1.048 26.697 27.740 0.008 0.000 2.031 245 C HN 0.509 nan 8.230 nan 0.000 0.474 246 R N 0.042 120.579 120.500 0.061 0.000 2.115 246 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 246 R C 2.431 178.806 176.300 0.126 0.000 1.111 246 R CA 1.070 57.222 56.100 0.086 0.000 0.976 246 R CB -0.349 29.992 30.300 0.067 0.000 0.870 246 R HN 0.548 nan 8.270 nan 0.000 0.445 247 R N 0.833 121.396 120.500 0.106 0.000 2.073 247 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 247 R C 2.216 178.609 176.300 0.155 0.000 1.134 247 R CA 1.243 57.422 56.100 0.131 0.000 0.952 247 R CB -0.315 30.039 30.300 0.090 0.000 0.850 247 R HN 0.106 nan 8.270 nan 0.000 0.433 248 L N 1.072 122.353 121.223 0.096 0.000 2.012 248 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 248 L C 2.146 179.060 176.870 0.073 0.000 1.073 248 L CA 1.677 56.556 54.840 0.066 0.000 0.748 248 L CB -0.640 41.440 42.059 0.035 0.000 0.891 248 L HN 0.326 nan 8.230 nan 0.000 0.431 249 L N -1.336 119.940 121.223 0.089 0.000 2.046 249 L HA -0.260 4.079 4.340 -0.000 0.000 0.208 249 L C 2.385 179.313 176.870 0.097 0.000 1.077 249 L CA 1.917 56.804 54.840 0.078 0.000 0.747 249 L CB -0.717 41.394 42.059 0.088 0.000 0.896 249 L HN 0.568 nan 8.230 nan 0.000 0.432 250 W N 0.755 122.055 121.300 0.001 0.000 2.333 250 W HA -0.274 4.384 4.660 -0.003 0.000 0.316 250 W C 2.514 179.031 176.519 -0.003 0.000 1.215 250 W CA 2.021 59.367 57.345 0.001 0.000 1.278 250 W CB -0.125 29.338 29.460 0.004 0.000 1.154 250 W HN 0.157 nan 8.180 nan 0.000 0.486 251 R N -0.178 120.349 120.500 0.045 0.000 2.062 251 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 251 R C 2.449 178.684 176.300 -0.109 0.000 1.128 251 R CA 1.677 57.749 56.100 -0.047 0.000 0.960 251 R CB -0.824 29.506 30.300 0.050 0.000 0.855 251 R HN 0.293 nan 8.270 nan 0.000 0.432 252 Q N 0.201 119.963 119.800 -0.064 0.000 2.112 252 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 252 Q C 2.018 177.943 176.000 -0.125 0.000 0.987 252 Q CA 1.782 57.540 55.803 -0.076 0.000 0.858 252 Q CB -0.135 28.578 28.738 -0.042 0.000 0.905 252 Q HN 0.242 nan 8.270 nan 0.000 0.420 253 S N 0.552 116.144 115.700 -0.180 0.000 2.474 253 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 253 S C 1.487 175.908 174.600 -0.299 0.000 0.997 253 S CA 0.763 58.825 58.200 -0.231 0.000 0.949 253 S CB 0.014 63.043 63.200 -0.285 0.000 0.766 253 S HN 0.358 nan 8.310 nan 0.000 0.517 254 M N 0.681 120.076 119.600 -0.342 0.000 2.571 254 M HA 0.224 4.703 4.480 -0.000 0.000 0.235 254 M C 1.283 177.488 176.300 -0.159 0.000 1.216 254 M CA 0.064 55.197 55.300 -0.280 0.000 0.979 254 M CB -0.238 32.174 32.600 -0.314 0.000 1.616 254 M HN 0.367 nan 8.290 nan 0.000 0.469 255 G N 1.470 110.192 108.800 -0.131 0.000 2.203 255 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 255 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 255 G C -0.186 174.673 174.900 -0.069 0.000 1.012 255 G CA 0.237 45.286 45.100 -0.086 0.000 0.749 255 G HN 0.571 nan 8.290 nan 0.000 0.512 256 E N 0.415 120.571 120.200 -0.072 0.000 2.374 256 E HA 0.475 4.824 4.350 -0.000 0.000 0.260 256 E C 0.986 177.562 176.600 -0.040 0.000 1.101 256 E CA 0.217 56.588 56.400 -0.048 0.000 0.907 256 E CB 0.808 30.485 29.700 -0.038 0.000 1.014 256 E HN 0.490 nan 8.360 nan 0.000 0.427 257 S N 1.461 117.141 115.700 -0.033 0.000 2.652 257 S HA 0.170 4.640 4.470 -0.000 0.000 0.270 257 S C 1.197 175.780 174.600 -0.029 0.000 1.243 257 S CA -0.746 57.436 58.200 -0.031 0.000 0.999 257 S CB 0.621 63.804 63.200 -0.029 0.000 0.973 257 S HN 0.581 nan 8.310 nan 0.000 0.544 258 L N 0.541 121.746 121.223 -0.029 0.000 2.270 258 L HA -0.164 4.176 4.340 -0.000 0.000 0.217 258 L C 1.323 178.173 176.870 -0.033 0.000 1.107 258 L CA 1.370 56.193 54.840 -0.029 0.000 0.772 258 L CB -0.674 41.367 42.059 -0.029 0.000 0.902 258 L HN 0.711 nan 8.230 nan 0.000 0.439 259 D N -0.741 119.639 120.400 -0.033 0.000 2.289 259 D HA -0.098 4.541 4.640 -0.000 0.000 0.207 259 D C 1.969 178.251 176.300 -0.031 0.000 0.966 259 D CA 0.545 54.524 54.000 -0.035 0.000 0.868 259 D CB 0.029 40.809 40.800 -0.033 0.000 0.943 259 D HN 0.435 nan 8.370 nan 0.000 0.514 260 E N 0.501 120.685 120.200 -0.027 0.000 2.072 260 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 260 E C 1.961 178.543 176.600 -0.030 0.000 0.985 260 E CA 0.512 56.899 56.400 -0.022 0.000 0.801 260 E CB -0.074 29.617 29.700 -0.016 0.000 0.750 260 E HN 0.164 nan 8.360 nan 0.000 0.452 261 L N 1.140 122.342 121.223 -0.035 0.000 2.179 261 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 261 L C 2.144 178.962 176.870 -0.087 0.000 1.096 261 L CA 1.382 56.190 54.840 -0.055 0.000 0.779 261 L CB -0.210 41.824 42.059 -0.041 0.000 0.922 261 L HN -0.115 nan 8.230 nan 0.000 0.443 262 S N -0.027 115.634 115.700 -0.066 0.000 2.345 262 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 262 S C 2.123 176.703 174.600 -0.034 0.000 1.031 262 S CA 1.459 59.619 58.200 -0.067 0.000 0.996 262 S CB -0.554 62.611 63.200 -0.058 0.000 0.882 262 S HN 0.705 nan 8.310 nan 0.000 0.445 263 E N 1.491 121.683 120.200 -0.014 0.000 2.085 263 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 263 E C 1.769 178.370 176.600 0.002 0.000 0.994 263 E CA 1.727 58.145 56.400 0.030 0.000 0.801 263 E CB -0.967 28.742 29.700 0.014 0.000 0.743 263 E HN 0.574 nan 8.360 nan 0.000 0.453 264 E N 0.445 120.616 120.200 -0.049 0.000 2.058 264 E HA -0.119 4.230 4.350 -0.000 0.000 0.194 264 E C 2.020 178.504 176.600 -0.194 0.000 0.997 264 E CA 1.465 57.811 56.400 -0.091 0.000 0.801 264 E CB -0.379 29.270 29.700 -0.084 0.000 0.746 264 E HN 0.581 nan 8.360 nan 0.000 0.450 265 L N -0.501 120.548 121.223 -0.289 0.000 2.056 265 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 265 L C 2.605 179.326 176.870 -0.248 0.000 1.078 265 L CA 1.507 55.990 54.840 -0.596 0.000 0.749 265 L CB -0.713 40.898 42.059 -0.748 0.000 0.901 265 L HN 0.309 nan 8.230 nan 0.000 0.433 266 H N 0.650 119.668 119.070 -0.086 0.000 2.387 266 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 266 H C 2.335 177.700 175.328 0.061 0.000 1.099 266 H CA 2.495 58.623 56.048 0.134 0.000 1.315 266 H CB 0.080 29.904 29.762 0.104 0.000 1.380 266 H HN 0.167 nan 8.280 nan 0.000 0.513 267 R N 0.476 120.913 120.500 -0.105 0.000 2.090 267 R HA 0.270 4.610 4.340 -0.000 0.000 0.228 267 R C 2.582 178.823 176.300 -0.098 0.000 1.110 267 R CA 1.314 57.333 56.100 -0.136 0.000 0.973 267 R CB -1.357 28.908 30.300 -0.058 0.000 0.869 267 R HN 0.559 nan 8.270 nan 0.000 0.440 268 A N -1.045 121.716 122.820 -0.100 0.000 1.968 268 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 268 A C 1.751 179.489 177.584 0.257 0.000 1.169 268 A CA 1.139 53.180 52.037 0.008 0.000 0.638 268 A CB -0.245 18.709 19.000 -0.076 0.000 0.812 268 A HN 0.751 nan 8.150 nan 0.000 0.446 269 W N -1.635 119.652 121.300 -0.022 0.000 2.741 269 W HA 0.320 4.977 4.660 -0.005 0.000 0.317 269 W C 1.910 178.271 176.519 -0.263 0.000 1.029 269 W CA -0.403 56.922 57.345 -0.033 0.000 1.511 269 W CB -1.074 28.469 29.460 0.138 0.000 1.025 269 W HN 0.318 nan 8.180 nan 0.000 0.554 270 G N 0.782 109.418 108.800 -0.273 0.000 2.509 270 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 270 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 270 G C 1.760 176.399 174.900 -0.435 0.000 1.124 270 G CA 1.156 45.791 45.100 -0.775 0.000 0.776 270 G HN 0.294 nan 8.290 nan 0.000 0.547 271 G N -0.083 108.579 108.800 -0.230 0.000 2.448 271 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 271 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 271 G C 1.575 176.417 174.900 -0.097 0.000 1.135 271 G CA 0.915 45.933 45.100 -0.137 0.000 0.784 271 G HN 0.514 nan 8.290 nan 0.000 0.543 272 Q N 0.798 120.549 119.800 -0.082 0.000 2.167 272 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 272 Q C 2.319 178.308 176.000 -0.019 0.000 0.970 272 Q CA 1.662 57.455 55.803 -0.017 0.000 0.855 272 Q CB -0.023 28.722 28.738 0.011 0.000 0.911 272 Q HN 0.582 nan 8.270 nan 0.000 0.438 273 S N -1.425 114.166 115.700 -0.180 0.000 2.554 273 S HA 0.070 4.540 4.470 -0.000 0.000 0.226 273 S C 1.405 175.717 174.600 -0.481 0.000 0.980 273 S CA 0.122 58.031 58.200 -0.484 0.000 0.939 273 S CB 0.774 63.573 63.200 -0.669 0.000 0.832 273 S HN 0.236 nan 8.310 nan 0.000 0.486 274 V N 2.029 121.809 119.914 -0.223 0.000 2.720 274 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 274 V C 1.752 177.800 176.094 -0.076 0.000 1.082 274 V CA 2.372 64.588 62.300 -0.140 0.000 1.101 274 V CB -0.566 31.209 31.823 -0.079 0.000 0.693 274 V HN 0.532 nan 8.190 nan 0.000 0.479 275 D N -0.973 119.415 120.400 -0.019 0.000 2.347 275 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 275 D C 1.341 177.751 176.300 0.183 0.000 0.985 275 D CA 1.183 55.236 54.000 0.089 0.000 0.879 275 D CB 0.045 40.930 40.800 0.142 0.000 0.919 275 D HN 0.740 nan 8.370 nan 0.000 0.526 276 F N -2.107 117.899 119.950 0.093 0.000 2.798 276 F HA 0.423 4.949 4.527 -0.002 0.000 0.328 276 F C -0.500 175.432 175.800 0.219 0.000 1.098 276 F CA -0.701 57.382 58.000 0.139 0.000 1.172 276 F CB 0.198 39.267 39.000 0.114 0.000 1.072 276 F HN -0.304 nan 8.300 nan 0.000 0.555 277 L N 3.373 124.438 121.223 -0.264 0.000 2.316 277 L HA 0.586 4.926 4.340 -0.000 0.000 0.280 277 L C -2.437 174.430 176.870 -0.006 0.000 1.006 277 L CA -1.907 52.901 54.840 -0.053 0.000 0.836 277 L CB 1.259 43.227 42.059 -0.153 0.000 1.221 277 L HN -0.188 nan 8.230 nan 0.000 0.418 278 P HA 0.015 nan 4.420 nan 0.000 0.264 278 P C 0.908 178.226 177.300 0.030 0.000 1.179 278 P CA 0.225 63.329 63.100 0.008 0.000 0.763 278 P CB 0.809 32.492 31.700 -0.028 0.000 0.806 279 G N 2.707 111.535 108.800 0.047 0.000 2.440 279 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 279 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 279 G C 1.243 176.162 174.900 0.031 0.000 1.154 279 G CA 0.412 45.582 45.100 0.117 0.000 0.767 279 G HN 0.443 nan 8.290 nan 0.000 0.552 280 E N -0.054 120.128 120.200 -0.029 0.000 2.160 280 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 280 E C 2.444 178.985 176.600 -0.099 0.000 0.991 280 E CA 0.502 56.849 56.400 -0.088 0.000 0.810 280 E CB -0.308 29.349 29.700 -0.072 0.000 0.742 280 E HN 0.402 nan 8.360 nan 0.000 0.466 281 L N 0.686 121.874 121.223 -0.057 0.000 2.072 281 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 281 L C 2.386 179.218 176.870 -0.062 0.000 1.079 281 L CA 1.702 56.498 54.840 -0.073 0.000 0.752 281 L CB -0.629 41.396 42.059 -0.056 0.000 0.906 281 L HN 0.210 nan 8.230 nan 0.000 0.436 282 H N -0.778 118.273 119.070 -0.031 0.000 2.293 282 H HA -0.173 4.385 4.556 0.004 0.000 0.300 282 H C 2.168 177.500 175.328 0.008 0.000 1.082 282 H CA 2.228 58.311 56.048 0.058 0.000 1.308 282 H CB -0.023 29.855 29.762 0.193 0.000 1.375 282 H HN 0.349 nan 8.280 nan 0.000 0.495 283 L N 0.952 122.052 121.223 -0.207 0.000 2.079 283 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 283 L C 2.637 179.358 176.870 -0.249 0.000 1.081 283 L CA 2.096 56.696 54.840 -0.400 0.000 0.752 283 L CB -0.993 40.630 42.059 -0.727 0.000 0.896 283 L HN 0.353 nan 8.230 nan 0.000 0.433 284 G N -1.926 106.741 108.800 -0.222 0.000 2.403 284 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 284 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 284 G C 1.537 176.302 174.900 -0.225 0.000 1.154 284 G CA 0.704 45.690 45.100 -0.189 0.000 0.784 284 G HN 0.471 nan 8.290 nan 0.000 0.538 285 S N 0.764 116.275 115.700 -0.314 0.000 2.368 285 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 285 S C 2.499 176.967 174.600 -0.220 0.000 1.030 285 S CA 1.247 59.150 58.200 -0.496 0.000 0.999 285 S CB -0.214 62.554 63.200 -0.720 0.000 0.844 285 S HN 0.195 nan 8.310 nan 0.000 0.459 286 M N 1.205 120.703 119.600 -0.171 0.000 2.082 286 M HA -0.111 4.368 4.480 -0.000 0.000 0.258 286 M C 2.243 178.525 176.300 -0.031 0.000 1.069 286 M CA 1.588 56.856 55.300 -0.052 0.000 1.102 286 M CB -1.278 31.259 32.600 -0.104 0.000 1.336 286 M HN 0.214 nan 8.290 nan 0.000 0.404 287 R N 0.342 120.795 120.500 -0.078 0.000 2.083 287 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 287 R C 2.380 178.659 176.300 -0.036 0.000 1.137 287 R CA 1.767 57.830 56.100 -0.061 0.000 0.951 287 R CB -0.433 29.818 30.300 -0.082 0.000 0.851 287 R HN 0.334 nan 8.270 nan 0.000 0.434 288 R N -0.046 120.426 120.500 -0.047 0.000 2.081 288 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 288 R C 2.297 178.636 176.300 0.065 0.000 1.131 288 R CA 1.966 58.058 56.100 -0.013 0.000 0.960 288 R CB -0.302 29.962 30.300 -0.060 0.000 0.856 288 R HN 0.399 nan 8.270 nan 0.000 0.436 289 M N 0.457 120.147 119.600 0.149 0.000 2.117 289 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 289 M C 1.741 178.077 176.300 0.059 0.000 1.065 289 M CA 1.598 57.001 55.300 0.173 0.000 1.114 289 M CB 0.038 32.798 32.600 0.266 0.000 1.361 289 M HN 0.207 nan 8.290 nan 0.000 0.408 290 L N -0.163 121.082 121.223 0.036 0.000 2.156 290 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 290 L C 2.219 179.090 176.870 0.000 0.000 1.095 290 L CA 1.130 55.975 54.840 0.008 0.000 0.770 290 L CB -0.752 41.302 42.059 -0.009 0.000 0.914 290 L HN 0.381 nan 8.230 nan 0.000 0.439 291 E N 0.567 120.767 120.200 0.000 0.000 2.058 291 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 291 E C 2.264 178.864 176.600 -0.001 0.000 0.997 291 E CA 1.315 57.713 56.400 -0.004 0.000 0.801 291 E CB -0.115 29.580 29.700 -0.009 0.000 0.746 291 E HN 0.468 nan 8.360 nan 0.000 0.450 292 I N 1.074 121.648 120.570 0.008 0.000 2.142 292 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 292 I C 2.390 178.501 176.117 -0.010 0.000 1.078 292 I CA 1.082 62.384 61.300 0.002 0.000 1.343 292 I CB -0.255 37.751 38.000 0.011 0.000 1.046 292 I HN 0.125 nan 8.210 nan 0.000 0.405 293 L N -0.231 120.982 121.223 -0.016 0.000 2.083 293 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 293 L C 2.682 179.546 176.870 -0.010 0.000 1.083 293 L CA 1.199 56.026 54.840 -0.021 0.000 0.752 293 L CB -0.694 41.353 42.059 -0.020 0.000 0.899 293 L HN 0.211 nan 8.230 nan 0.000 0.433 294 S N -0.328 115.368 115.700 -0.007 0.000 2.356 294 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 294 S C 2.075 176.672 174.600 -0.006 0.000 1.032 294 S CA 1.171 59.368 58.200 -0.006 0.000 1.005 294 S CB -0.199 62.996 63.200 -0.008 0.000 0.867 294 S HN 0.349 nan 8.310 nan 0.000 0.449 295 R N 0.967 121.463 120.500 -0.006 0.000 2.096 295 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 295 R C 1.190 177.487 176.300 -0.004 0.000 1.127 295 R CA 1.055 57.152 56.100 -0.005 0.000 0.968 295 R CB -0.119 30.178 30.300 -0.005 0.000 0.861 295 R HN 0.490 nan 8.270 nan 0.000 0.440 296 Q N -0.337 119.460 119.800 -0.005 0.000 2.375 296 Q HA 0.391 4.731 4.340 -0.000 0.000 0.316 296 Q C -0.750 175.249 176.000 -0.002 0.000 0.927 296 Q CA -0.238 55.563 55.803 -0.003 0.000 1.029 296 Q CB 1.407 30.142 28.738 -0.005 0.000 1.202 296 Q HN 0.246 nan 8.270 nan 0.000 0.431 901 H N 0.000 119.088 119.070 0.030 0.000 2.539 901 H HA 0.000 4.556 4.556 0.001 0.000 0.296 901 H CA 0.000 56.064 56.048 0.027 0.000 1.023 901 H CB 0.000 29.787 29.762 0.041 0.000 1.292 901 H HN 0.000 nan 8.280 nan 0.000 0.496