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 1l6w_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTSDV VAVKALSRIF PLAGVTTNPS IIAAGKKPLD VVLPQLHEAM DATA SEQUENCE GGQGRLFAQV MATTAEGMVN DALKLRSIIA DIVVKVPVTA EGLAAIKMLK DATA SEQUENCE AEGIPTLGTA VYGAAQGLLS ALAGAEYVAP YVNRIDAQGG SGIQTVTDLH DATA SEQUENCE QLLKMHAPQA KVLAASFKTP RQALDCLLAG CESITLPLDV AQQMISYPAV DATA SEQUENCE DAAVAKFEQD WQGAFGRTSI 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 E N 3.070 123.288 120.200 0.030 0.000 2.129 2 E HA 0.520 4.868 4.350 -0.003 0.000 0.268 2 E C -1.132 175.324 176.600 -0.240 0.000 0.900 2 E CA -0.777 55.563 56.400 -0.100 0.000 0.755 2 E CB 2.362 32.119 29.700 0.095 0.000 1.117 2 E HN 0.405 nan 8.360 nan 0.000 0.410 3 L N 4.595 125.607 121.223 -0.352 0.000 2.265 3 L HA 0.387 4.726 4.340 -0.003 0.000 0.289 3 L C -1.682 174.918 176.870 -0.449 0.000 1.033 3 L CA -0.229 54.447 54.840 -0.273 0.000 0.814 3 L CB -0.028 41.952 42.059 -0.131 0.000 1.203 3 L HN 0.408 nan 8.230 nan 0.000 0.423 4 Y N 4.303 124.564 120.300 -0.064 0.000 2.587 4 Y HA 0.626 5.174 4.550 -0.002 0.000 0.337 4 Y C -0.402 175.424 175.900 -0.122 0.000 1.065 4 Y CA -0.917 57.135 58.100 -0.080 0.000 1.126 4 Y CB 1.698 40.090 38.460 -0.114 0.000 1.279 4 Y HN 0.356 nan 8.280 nan 0.000 0.489 5 L N 1.574 122.836 121.223 0.066 0.000 2.317 5 L HA 0.349 4.688 4.340 -0.003 0.000 0.281 5 L C -0.954 175.914 176.870 -0.003 0.000 1.024 5 L CA -0.715 54.105 54.840 -0.034 0.000 0.810 5 L CB 1.403 43.419 42.059 -0.071 0.000 1.240 5 L HN 0.592 nan 8.230 nan 0.000 0.427 6 D N 1.896 122.279 120.400 -0.028 0.000 2.485 6 D HA 0.381 5.019 4.640 -0.003 0.000 0.221 6 D C -0.478 175.800 176.300 -0.037 0.000 1.112 6 D CA 0.349 54.325 54.000 -0.040 0.000 0.911 6 D CB 0.721 41.495 40.800 -0.044 0.000 1.019 6 D HN 0.508 nan 8.370 nan 0.000 0.516 7 T N -0.113 114.426 114.554 -0.024 0.000 2.733 7 T HA 0.369 4.717 4.350 -0.003 0.000 0.312 7 T C -0.281 174.416 174.700 -0.004 0.000 1.590 7 T CA -0.307 61.782 62.100 -0.018 0.000 1.005 7 T CB 0.656 69.512 68.868 -0.019 0.000 1.528 7 T HN 0.021 nan 8.240 nan 0.000 0.496 8 S N 0.487 116.186 115.700 -0.002 0.000 2.819 8 S HA 0.276 4.744 4.470 -0.003 0.000 0.249 8 S C -0.215 174.390 174.600 0.008 0.000 1.030 8 S CA -0.320 57.884 58.200 0.007 0.000 1.052 8 S CB 0.237 63.440 63.200 0.005 0.000 1.017 8 S HN 0.642 nan 8.310 nan 0.000 0.576 9 D N 2.425 122.828 120.400 0.005 0.000 2.435 9 D HA 0.234 4.872 4.640 -0.003 0.000 0.230 9 D C 1.363 177.671 176.300 0.012 0.000 1.215 9 D CA -0.045 53.959 54.000 0.006 0.000 0.947 9 D CB 0.989 41.789 40.800 0.001 0.000 1.048 9 D HN 0.053 nan 8.370 nan 0.000 0.512 10 V N 3.749 123.673 119.914 0.017 0.000 2.287 10 V HA -0.269 3.850 4.120 -0.003 0.000 0.248 10 V C 2.556 178.663 176.094 0.022 0.000 1.053 10 V CA 1.236 63.550 62.300 0.022 0.000 1.027 10 V CB -0.399 31.439 31.823 0.024 0.000 0.646 10 V HN 0.456 nan 8.190 nan 0.000 0.447 11 V N 0.285 120.210 119.914 0.018 0.000 2.332 11 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 11 V C 2.703 178.810 176.094 0.021 0.000 1.055 11 V CA 2.088 64.399 62.300 0.019 0.000 1.038 11 V CB -1.186 30.647 31.823 0.015 0.000 0.651 11 V HN 0.572 nan 8.190 nan 0.000 0.450 12 A N -0.333 122.499 122.820 0.019 0.000 1.902 12 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 12 A C 2.394 179.995 177.584 0.028 0.000 1.181 12 A CA 1.954 54.004 52.037 0.022 0.000 0.623 12 A CB -0.647 18.360 19.000 0.012 0.000 0.818 12 A HN 0.334 nan 8.150 nan 0.000 0.443 13 V N 0.379 120.306 119.914 0.022 0.000 2.343 13 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 13 V C 2.554 178.670 176.094 0.036 0.000 1.051 13 V CA 2.419 64.734 62.300 0.026 0.000 1.036 13 V CB -0.650 31.188 31.823 0.024 0.000 0.654 13 V HN 0.706 nan 8.190 nan 0.000 0.451 14 K N 0.233 120.653 120.400 0.033 0.000 2.026 14 K HA -0.196 4.122 4.320 -0.003 0.000 0.208 14 K C 2.190 178.813 176.600 0.039 0.000 1.048 14 K CA 1.688 57.995 56.287 0.034 0.000 0.929 14 K CB -0.333 32.185 32.500 0.029 0.000 0.713 14 K HN 0.419 nan 8.250 nan 0.000 0.439 15 A N 1.264 124.108 122.820 0.041 0.000 1.873 15 A HA -0.095 4.223 4.320 -0.003 0.000 0.215 15 A C 2.099 179.725 177.584 0.071 0.000 1.186 15 A CA 1.273 53.337 52.037 0.045 0.000 0.616 15 A CB -0.558 18.466 19.000 0.040 0.000 0.823 15 A HN 0.335 nan 8.150 nan 0.000 0.442 16 L N 0.687 121.971 121.223 0.102 0.000 2.291 16 L HA -0.104 4.234 4.340 -0.003 0.000 0.214 16 L C 2.763 179.759 176.870 0.210 0.000 1.120 16 L CA 1.153 56.114 54.840 0.201 0.000 0.799 16 L CB -0.424 41.757 42.059 0.203 0.000 0.925 16 L HN 0.594 nan 8.230 nan 0.000 0.446 17 S N 0.152 115.920 115.700 0.115 0.000 2.442 17 S HA -0.233 4.235 4.470 -0.003 0.000 0.236 17 S C 2.026 176.669 174.600 0.071 0.000 1.007 17 S CA 0.887 59.141 58.200 0.090 0.000 0.965 17 S CB -0.386 62.844 63.200 0.050 0.000 0.773 17 S HN 0.499 nan 8.310 nan 0.000 0.504 18 R N 0.539 121.072 120.500 0.056 0.000 2.240 18 R HA 0.266 4.604 4.340 -0.003 0.000 0.203 18 R C 1.691 177.988 176.300 -0.004 0.000 1.011 18 R CA 0.780 56.893 56.100 0.022 0.000 1.007 18 R CB -0.130 30.178 30.300 0.014 0.000 0.911 18 R HN 0.521 nan 8.270 nan 0.000 0.468 19 I N -0.550 120.021 120.570 0.001 0.000 2.900 19 I HA 0.124 4.293 4.170 -0.003 0.000 0.251 19 I C 0.111 176.107 176.117 -0.203 0.000 1.102 19 I CA -0.079 61.139 61.300 -0.136 0.000 1.457 19 I CB 0.062 37.929 38.000 -0.221 0.000 1.285 19 I HN -0.102 nan 8.210 nan 0.000 0.459 20 F N 2.610 122.548 119.950 -0.020 0.000 2.371 20 F HA 0.283 4.809 4.527 -0.002 0.000 0.329 20 F C -1.893 173.886 175.800 -0.036 0.000 1.107 20 F CA -2.352 55.631 58.000 -0.028 0.000 1.137 20 F CB -0.121 38.859 39.000 -0.032 0.000 1.214 20 F HN -0.111 nan 8.300 nan 0.000 0.536 21 P HA 0.210 nan 4.420 nan 0.000 0.232 21 P C -0.885 176.430 177.300 0.026 0.000 1.814 21 P CA 0.133 63.266 63.100 0.055 0.000 1.085 21 P CB 0.020 31.735 31.700 0.026 0.000 1.901 22 L N 1.771 123.006 121.223 0.020 0.000 2.397 22 L HA 0.358 4.697 4.340 -0.003 0.000 0.271 22 L C 1.647 178.444 176.870 -0.121 0.000 1.148 22 L CA -0.450 54.354 54.840 -0.061 0.000 0.825 22 L CB 0.835 42.881 42.059 -0.023 0.000 1.117 22 L HN 0.180 nan 8.230 nan 0.000 0.456 23 A N 2.016 124.661 122.820 -0.292 0.000 2.169 23 A HA 0.569 4.888 4.320 -0.003 0.000 0.210 23 A C 0.855 178.375 177.584 -0.107 0.000 1.168 23 A CA 0.723 52.574 52.037 -0.309 0.000 0.813 23 A CB 0.121 18.741 19.000 -0.634 0.000 0.861 23 A HN 0.946 nan 8.150 nan 0.000 0.481 24 G N -2.193 106.594 108.800 -0.022 0.000 2.368 24 G HA2 0.397 4.355 3.960 -0.003 0.000 0.269 24 G HA3 0.397 4.355 3.960 -0.003 0.000 0.269 24 G C -1.669 173.467 174.900 0.394 0.000 1.291 24 G CA 0.090 45.364 45.100 0.290 0.000 0.903 24 G HN 0.629 nan 8.290 nan 0.000 0.483 25 V N 0.696 120.825 119.914 0.358 0.000 2.841 25 V HA 0.777 4.896 4.120 -0.003 0.000 0.310 25 V C 0.198 176.384 176.094 0.152 0.000 1.090 25 V CA 0.023 62.448 62.300 0.209 0.000 0.930 25 V CB 1.854 33.741 31.823 0.106 0.000 1.014 25 V HN 1.473 nan 8.190 nan 0.000 0.425 26 T N 0.051 114.611 114.554 0.010 0.000 2.918 26 T HA 0.883 5.231 4.350 -0.003 0.000 0.286 26 T C -0.260 174.421 174.700 -0.032 0.000 1.026 26 T CA -0.399 61.648 62.100 -0.089 0.000 1.031 26 T CB 1.928 70.570 68.868 -0.378 0.000 1.046 26 T HN 0.974 nan 8.240 nan 0.000 0.479 27 T N -0.446 114.105 114.554 -0.005 0.000 2.883 27 T HA 0.777 5.125 4.350 -0.003 0.000 0.296 27 T C -1.108 173.589 174.700 -0.006 0.000 1.117 27 T CA -0.988 61.109 62.100 -0.004 0.000 1.006 27 T CB 1.744 70.624 68.868 0.020 0.000 1.191 27 T HN 1.040 nan 8.240 nan 0.000 0.508 28 N N -0.809 117.884 118.700 -0.011 0.000 2.732 28 N HA 0.570 5.309 4.740 -0.003 0.000 0.259 28 N C -2.733 172.779 175.510 0.004 0.000 1.402 28 N CA -2.013 51.038 53.050 0.001 0.000 0.829 28 N CB 0.831 39.308 38.487 -0.018 0.000 1.495 28 N HN 0.251 nan 8.380 nan 0.000 0.511 29 P HA -0.142 nan 4.420 nan 0.000 0.216 29 P C 0.795 178.096 177.300 0.003 0.000 1.154 29 P CA 1.766 64.874 63.100 0.013 0.000 0.865 29 P CB 0.133 31.847 31.700 0.023 0.000 0.789 30 S N -1.128 114.568 115.700 -0.006 0.000 2.383 30 S HA -0.083 4.386 4.470 -0.003 0.000 0.227 30 S C 1.865 176.453 174.600 -0.020 0.000 1.026 30 S CA 0.924 59.115 58.200 -0.015 0.000 0.981 30 S CB -0.971 62.212 63.200 -0.028 0.000 0.818 30 S HN 0.125 nan 8.310 nan 0.000 0.472 31 I N 1.383 121.938 120.570 -0.025 0.000 2.179 31 I HA -0.165 4.003 4.170 -0.003 0.000 0.242 31 I C 1.953 178.064 176.117 -0.010 0.000 1.088 31 I CA 0.965 62.251 61.300 -0.022 0.000 1.357 31 I CB -0.393 37.591 38.000 -0.027 0.000 1.051 31 I HN 0.258 nan 8.210 nan 0.000 0.409 32 I N 1.185 121.753 120.570 -0.004 0.000 2.202 32 I HA -0.206 3.962 4.170 -0.003 0.000 0.242 32 I C 2.923 179.041 176.117 0.002 0.000 1.091 32 I CA 1.595 62.896 61.300 0.002 0.000 1.368 32 I CB -1.652 36.353 38.000 0.008 0.000 1.058 32 I HN 0.156 nan 8.210 nan 0.000 0.410 33 A N 1.145 123.965 122.820 0.001 0.000 1.908 33 A HA -0.180 4.139 4.320 -0.003 0.000 0.218 33 A C 2.566 180.150 177.584 -0.001 0.000 1.181 33 A CA 2.244 54.282 52.037 0.001 0.000 0.627 33 A CB -0.859 18.142 19.000 0.001 0.000 0.818 33 A HN 0.428 nan 8.150 nan 0.000 0.445 34 A N -0.683 122.134 122.820 -0.004 0.000 1.978 34 A HA 0.101 4.419 4.320 -0.003 0.000 0.220 34 A C 2.328 179.911 177.584 -0.003 0.000 1.170 34 A CA 1.890 53.924 52.037 -0.005 0.000 0.636 34 A CB -1.224 17.771 19.000 -0.009 0.000 0.810 34 A HN 0.789 nan 8.150 nan 0.000 0.448 35 G N -1.705 107.094 108.800 -0.001 0.000 2.484 35 G HA2 0.048 4.007 3.960 -0.003 0.000 0.218 35 G HA3 0.048 4.007 3.960 -0.003 0.000 0.218 35 G C 0.943 175.844 174.900 0.002 0.000 1.130 35 G CA 0.979 46.080 45.100 0.001 0.000 0.784 35 G HN 0.366 nan 8.290 nan 0.000 0.543 36 K N -1.127 119.275 120.400 0.002 0.000 3.572 36 K HA -0.186 4.132 4.320 -0.003 0.000 0.306 36 K C 0.366 176.968 176.600 0.004 0.000 1.286 36 K CA 1.324 57.613 56.287 0.003 0.000 1.010 36 K CB -1.394 31.107 32.500 0.002 0.000 1.268 36 K HN 0.476 nan 8.250 nan 0.000 0.438 37 K N 2.122 122.525 120.400 0.005 0.000 2.172 37 K HA 0.258 4.576 4.320 -0.003 0.000 0.276 37 K C -2.073 174.531 176.600 0.007 0.000 1.013 37 K CA -1.682 54.608 56.287 0.006 0.000 0.913 37 K CB 1.095 33.600 32.500 0.008 0.000 1.055 37 K HN -0.057 nan 8.250 nan 0.000 0.461 38 P HA -0.002 nan 4.420 nan 0.000 0.270 38 P C 0.560 177.866 177.300 0.009 0.000 1.223 38 P CA -0.096 63.008 63.100 0.007 0.000 0.785 38 P CB 0.761 32.464 31.700 0.005 0.000 0.923 39 L N 0.985 122.213 121.223 0.010 0.000 2.131 39 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 39 L C 1.947 178.824 176.870 0.011 0.000 1.092 39 L CA 1.865 56.713 54.840 0.012 0.000 0.759 39 L CB -0.874 41.193 42.059 0.013 0.000 0.903 39 L HN 0.467 nan 8.230 nan 0.000 0.435 40 D N -0.981 119.423 120.400 0.007 0.000 2.378 40 D HA -0.093 4.546 4.640 -0.003 0.000 0.227 40 D C 1.554 177.856 176.300 0.003 0.000 1.012 40 D CA 0.645 54.647 54.000 0.003 0.000 0.905 40 D CB 0.007 40.807 40.800 -0.000 0.000 0.895 40 D HN 0.189 nan 8.370 nan 0.000 0.532 41 V N -0.406 119.512 119.914 0.008 0.000 2.854 41 V HA -0.041 4.077 4.120 -0.003 0.000 0.236 41 V C 2.555 178.659 176.094 0.016 0.000 1.157 41 V CA 0.394 62.699 62.300 0.009 0.000 1.187 41 V CB 0.318 32.146 31.823 0.008 0.000 0.949 41 V HN 0.066 nan 8.190 nan 0.000 0.488 42 V N 0.666 120.590 119.914 0.018 0.000 2.295 42 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 42 V C 2.378 178.493 176.094 0.036 0.000 1.049 42 V CA 1.993 64.308 62.300 0.024 0.000 1.024 42 V CB -0.673 31.163 31.823 0.021 0.000 0.648 42 V HN 0.400 nan 8.190 nan 0.000 0.447 43 L N -0.220 121.024 121.223 0.036 0.000 2.012 43 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 43 L C 0.177 177.093 176.870 0.076 0.000 1.073 43 L CA 1.992 56.864 54.840 0.054 0.000 0.748 43 L CB -1.942 40.142 42.059 0.042 0.000 0.891 43 L HN 0.356 nan 8.230 nan 0.000 0.431 44 P HA -0.176 nan 4.420 nan 0.000 0.217 44 P C 1.514 178.856 177.300 0.070 0.000 1.150 44 P CA 1.256 64.377 63.100 0.035 0.000 0.832 44 P CB 0.012 31.708 31.700 -0.005 0.000 0.787 45 Q N -0.805 119.028 119.800 0.054 0.000 2.084 45 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 45 Q C 2.187 178.229 176.000 0.071 0.000 0.978 45 Q CA 1.168 57.003 55.803 0.053 0.000 0.844 45 Q CB -0.706 28.054 28.738 0.036 0.000 0.898 45 Q HN 0.293 nan 8.270 nan 0.000 0.426 46 L N -0.068 121.201 121.223 0.076 0.000 2.056 46 L HA -0.204 4.134 4.340 -0.003 0.000 0.207 46 L C 2.670 179.596 176.870 0.092 0.000 1.078 46 L CA 1.015 55.898 54.840 0.072 0.000 0.749 46 L CB -0.626 41.472 42.059 0.065 0.000 0.901 46 L HN 0.392 nan 8.230 nan 0.000 0.433 47 H N 0.456 119.542 119.070 0.026 0.000 2.353 47 H HA -0.224 4.331 4.556 -0.003 0.000 0.300 47 H C 2.101 177.443 175.328 0.024 0.000 1.090 47 H CA 2.091 58.154 56.048 0.026 0.000 1.327 47 H CB 0.262 30.034 29.762 0.017 0.000 1.383 47 H HN 0.444 nan 8.280 nan 0.000 0.508 48 E N 0.010 120.342 120.200 0.219 0.000 2.072 48 E HA -0.071 4.277 4.350 -0.003 0.000 0.190 48 E C 2.267 178.917 176.600 0.083 0.000 0.982 48 E CA 0.770 57.257 56.400 0.144 0.000 0.803 48 E CB -0.098 29.655 29.700 0.089 0.000 0.755 48 E HN 0.460 nan 8.360 nan 0.000 0.453 49 A N 0.762 123.621 122.820 0.064 0.000 2.125 49 A HA -0.093 4.226 4.320 -0.003 0.000 0.219 49 A C 1.876 179.478 177.584 0.031 0.000 1.156 49 A CA 0.909 52.971 52.037 0.043 0.000 0.671 49 A CB -0.196 18.827 19.000 0.039 0.000 0.794 49 A HN 0.286 nan 8.150 nan 0.000 0.459 50 M N -0.898 118.713 119.600 0.017 0.000 2.530 50 M HA 0.153 4.631 4.480 -0.003 0.000 0.231 50 M C 1.294 177.587 176.300 -0.012 0.000 1.180 50 M CA 0.744 56.035 55.300 -0.014 0.000 0.985 50 M CB -0.740 31.815 32.600 -0.075 0.000 1.623 50 M HN 0.669 nan 8.290 nan 0.000 0.475 51 G N 0.795 109.609 108.800 0.022 0.000 2.179 51 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.257 51 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.257 51 G C 0.907 175.838 174.900 0.052 0.000 1.010 51 G CA 0.458 45.578 45.100 0.033 0.000 0.736 51 G HN 0.832 nan 8.290 nan 0.000 0.513 52 G N -1.984 106.872 108.800 0.094 0.000 2.153 52 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.252 52 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.252 52 G C 0.178 175.129 174.900 0.086 0.000 0.994 52 G CA 1.504 46.739 45.100 0.224 0.000 0.698 52 G HN 1.205 nan 8.290 nan 0.000 0.521 53 Q N -1.444 118.288 119.800 -0.114 0.000 2.668 53 Q HA 0.674 5.012 4.340 -0.003 0.000 0.298 53 Q C 0.410 176.290 176.000 -0.200 0.000 1.071 53 Q CA -0.380 55.351 55.803 -0.120 0.000 0.789 53 Q CB 2.230 30.950 28.738 -0.031 0.000 1.497 53 Q HN 1.662 nan 8.270 nan 0.000 0.460 54 G N 0.818 109.557 108.800 -0.101 0.000 2.661 54 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.685 54 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.685 54 G C -1.371 173.512 174.900 -0.029 0.000 1.298 54 G CA -0.496 44.576 45.100 -0.048 0.000 0.855 54 G HN 0.585 nan 8.290 nan 0.000 0.560 55 R N -0.643 119.918 120.500 0.101 0.000 2.532 55 R HA 0.801 5.139 4.340 -0.003 0.000 0.295 55 R C -0.335 176.008 176.300 0.072 0.000 0.968 55 R CA -0.902 55.239 56.100 0.068 0.000 0.916 55 R CB 0.868 31.252 30.300 0.141 0.000 1.124 55 R HN 0.574 nan 8.270 nan 0.000 0.463 56 L N 3.851 125.008 121.223 -0.109 0.000 2.333 56 L HA 0.599 4.937 4.340 -0.003 0.000 0.269 56 L C -1.191 175.524 176.870 -0.259 0.000 1.010 56 L CA -0.907 53.913 54.840 -0.035 0.000 0.818 56 L CB 1.717 43.783 42.059 0.012 0.000 1.306 56 L HN 0.586 nan 8.230 nan 0.000 0.430 57 F N 1.091 120.964 119.950 -0.129 0.000 2.556 57 F HA 0.772 5.298 4.527 -0.003 0.000 0.314 57 F C 0.090 175.839 175.800 -0.084 0.000 1.106 57 F CA -0.606 57.307 58.000 -0.145 0.000 0.911 57 F CB 2.117 40.964 39.000 -0.255 0.000 1.190 57 F HN 0.389 nan 8.300 nan 0.000 0.448 58 A N 2.631 125.511 122.820 0.099 0.000 2.515 58 A HA 0.707 5.026 4.320 -0.003 0.000 0.298 58 A C -1.447 176.172 177.584 0.058 0.000 1.059 58 A CA -0.748 51.326 52.037 0.062 0.000 0.698 58 A CB 1.947 20.967 19.000 0.034 0.000 1.289 58 A HN 0.720 nan 8.150 nan 0.000 0.404 59 Q N 0.798 120.628 119.800 0.049 0.000 2.245 59 Q HA 0.582 4.920 4.340 -0.003 0.000 0.256 59 Q C -0.080 175.942 176.000 0.036 0.000 0.942 59 Q CA -0.759 55.073 55.803 0.048 0.000 0.896 59 Q CB 1.584 30.354 28.738 0.053 0.000 1.272 59 Q HN 1.017 nan 8.270 nan 0.000 0.442 60 V N 1.599 121.534 119.914 0.034 0.000 3.185 60 V HA 0.172 4.290 4.120 -0.003 0.000 0.305 60 V C 0.395 176.504 176.094 0.025 0.000 1.090 60 V CA -0.340 61.975 62.300 0.026 0.000 1.107 60 V CB 0.959 32.796 31.823 0.023 0.000 1.061 60 V HN 0.962 nan 8.190 nan 0.000 0.480 61 M N 1.237 120.849 119.600 0.020 0.000 2.393 61 M HA 0.428 4.906 4.480 -0.003 0.000 0.270 61 M C 1.035 177.343 176.300 0.015 0.000 1.127 61 M CA 0.359 55.670 55.300 0.018 0.000 1.104 61 M CB -0.308 32.301 32.600 0.015 0.000 1.523 61 M HN 0.936 nan 8.290 nan 0.000 0.546 62 A N 0.682 123.510 122.820 0.013 0.000 2.492 62 A HA 0.260 4.579 4.320 -0.003 0.000 0.236 62 A C 1.175 178.764 177.584 0.009 0.000 1.078 62 A CA 0.606 52.648 52.037 0.009 0.000 0.773 62 A CB 0.056 19.061 19.000 0.008 0.000 1.023 62 A HN 0.398 nan 8.150 nan 0.000 0.504 63 T N 0.230 114.788 114.554 0.006 0.000 3.022 63 T HA 0.136 4.484 4.350 -0.003 0.000 0.250 63 T C 0.838 175.540 174.700 0.003 0.000 1.060 63 T CA 1.060 63.162 62.100 0.004 0.000 1.013 63 T CB -0.238 68.632 68.868 0.002 0.000 0.982 63 T HN 1.007 nan 8.240 nan 0.000 0.508 64 T N -0.912 113.643 114.554 0.003 0.000 2.925 64 T HA 0.765 5.113 4.350 -0.003 0.000 0.285 64 T C 1.593 176.295 174.700 0.004 0.000 1.021 64 T CA -0.290 61.811 62.100 0.002 0.000 1.042 64 T CB 1.796 70.665 68.868 0.002 0.000 1.037 64 T HN -0.062 nan 8.240 nan 0.000 0.481 65 A N 0.828 123.650 122.820 0.003 0.000 1.908 65 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 65 A C 2.219 179.806 177.584 0.005 0.000 1.181 65 A CA 2.049 54.089 52.037 0.004 0.000 0.627 65 A CB -1.151 17.851 19.000 0.003 0.000 0.818 65 A HN 1.043 nan 8.150 nan 0.000 0.445 66 E N -0.667 119.535 120.200 0.004 0.000 2.077 66 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 66 E C 2.081 178.683 176.600 0.004 0.000 0.989 66 E CA 1.120 57.522 56.400 0.003 0.000 0.800 66 E CB -0.443 29.259 29.700 0.002 0.000 0.746 66 E HN 0.520 nan 8.360 nan 0.000 0.452 67 G N 0.725 109.527 108.800 0.004 0.000 2.422 67 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.218 67 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.218 67 G C 1.560 176.464 174.900 0.007 0.000 1.146 67 G CA 0.847 45.950 45.100 0.005 0.000 0.769 67 G HN 0.197 nan 8.290 nan 0.000 0.547 68 M N 0.061 119.666 119.600 0.008 0.000 2.175 68 M HA -0.032 4.447 4.480 -0.003 0.000 0.264 68 M C 2.642 178.948 176.300 0.010 0.000 1.063 68 M CA 0.787 56.093 55.300 0.011 0.000 1.119 68 M CB -0.244 32.364 32.600 0.012 0.000 1.377 68 M HN 0.096 nan 8.290 nan 0.000 0.415 69 V N 0.979 120.898 119.914 0.009 0.000 2.343 69 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 69 V C 2.007 178.105 176.094 0.006 0.000 1.051 69 V CA 1.647 63.952 62.300 0.008 0.000 1.036 69 V CB -0.856 30.971 31.823 0.006 0.000 0.654 69 V HN 0.479 nan 8.190 nan 0.000 0.451 70 N N 0.262 118.966 118.700 0.006 0.000 2.166 70 N HA -0.154 4.585 4.740 -0.003 0.000 0.186 70 N C 1.548 177.061 175.510 0.005 0.000 1.019 70 N CA 1.546 54.599 53.050 0.005 0.000 0.856 70 N CB -0.400 38.089 38.487 0.004 0.000 0.993 70 N HN 0.461 nan 8.380 nan 0.000 0.426 71 D N 0.904 121.308 120.400 0.007 0.000 2.117 71 D HA -0.040 4.599 4.640 -0.003 0.000 0.197 71 D C 1.854 178.158 176.300 0.008 0.000 0.987 71 D CA 1.056 55.061 54.000 0.008 0.000 0.829 71 D CB -0.307 40.500 40.800 0.011 0.000 0.961 71 D HN 0.217 nan 8.370 nan 0.000 0.460 72 A N 0.566 123.391 122.820 0.008 0.000 1.908 72 A HA -0.145 4.174 4.320 -0.003 0.000 0.218 72 A C 2.362 179.948 177.584 0.003 0.000 1.181 72 A CA 1.010 53.051 52.037 0.007 0.000 0.627 72 A CB -0.811 18.195 19.000 0.009 0.000 0.818 72 A HN 0.230 nan 8.150 nan 0.000 0.445 73 L N -0.781 120.443 121.223 0.003 0.000 2.046 73 L HA -0.229 4.110 4.340 -0.003 0.000 0.208 73 L C 2.594 179.464 176.870 -0.000 0.000 1.077 73 L CA 1.845 56.686 54.840 0.001 0.000 0.747 73 L CB -0.507 41.553 42.059 0.001 0.000 0.896 73 L HN 0.383 nan 8.230 nan 0.000 0.432 74 K N 0.177 120.577 120.400 0.001 0.000 2.057 74 K HA -0.139 4.180 4.320 -0.003 0.000 0.207 74 K C 2.116 178.716 176.600 -0.000 0.000 1.049 74 K CA 1.128 57.415 56.287 0.001 0.000 0.931 74 K CB -0.232 32.270 32.500 0.002 0.000 0.714 74 K HN 0.226 nan 8.250 nan 0.000 0.440 75 L N 0.809 122.033 121.223 0.001 0.000 2.046 75 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 75 L C 2.479 179.346 176.870 -0.005 0.000 1.077 75 L CA 1.050 55.890 54.840 0.000 0.000 0.747 75 L CB -0.359 41.701 42.059 0.001 0.000 0.896 75 L HN 0.137 nan 8.230 nan 0.000 0.432 76 R N 0.020 120.516 120.500 -0.007 0.000 2.193 76 R HA -0.095 4.243 4.340 -0.003 0.000 0.229 76 R C 2.458 178.753 176.300 -0.009 0.000 1.110 76 R CA 1.492 57.586 56.100 -0.010 0.000 0.988 76 R CB -0.719 29.576 30.300 -0.009 0.000 0.871 76 R HN 0.518 nan 8.270 nan 0.000 0.458 77 S N -0.051 115.644 115.700 -0.007 0.000 2.461 77 S HA 0.023 4.491 4.470 -0.003 0.000 0.228 77 S C 2.006 176.599 174.600 -0.012 0.000 1.005 77 S CA 0.422 58.617 58.200 -0.009 0.000 0.942 77 S CB -0.173 63.023 63.200 -0.007 0.000 0.776 77 S HN 0.203 nan 8.310 nan 0.000 0.514 78 I N 0.610 121.174 120.570 -0.010 0.000 2.429 78 I HA 0.198 4.366 4.170 -0.003 0.000 0.247 78 I C 0.108 176.215 176.117 -0.018 0.000 1.099 78 I CA 0.608 61.901 61.300 -0.012 0.000 1.422 78 I CB 0.139 38.137 38.000 -0.003 0.000 1.112 78 I HN 0.260 nan 8.210 nan 0.000 0.430 79 I N 1.300 121.865 120.570 -0.009 0.000 2.448 79 I HA 0.249 4.417 4.170 -0.003 0.000 0.281 79 I C 1.109 177.224 176.117 -0.004 0.000 1.027 79 I CA -0.391 60.908 61.300 -0.001 0.000 1.111 79 I CB 1.002 39.023 38.000 0.035 0.000 1.236 79 I HN 0.001 nan 8.210 nan 0.000 0.452 80 A N 5.382 128.197 122.820 -0.009 0.000 1.927 80 A HA -0.207 4.112 4.320 -0.003 0.000 0.220 80 A C 1.291 178.872 177.584 -0.004 0.000 1.185 80 A CA 2.346 54.379 52.037 -0.006 0.000 0.639 80 A CB -0.384 18.612 19.000 -0.007 0.000 0.820 80 A HN 0.773 nan 8.150 nan 0.000 0.451 81 D N -1.497 118.906 120.400 0.005 0.000 2.463 81 D HA 0.215 4.854 4.640 -0.003 0.000 0.224 81 D C 0.324 176.592 176.300 -0.054 0.000 1.174 81 D CA -0.509 53.485 54.000 -0.010 0.000 0.829 81 D CB -0.741 40.066 40.800 0.012 0.000 0.993 81 D HN 0.484 nan 8.370 nan 0.000 0.497 82 I N 0.671 121.205 120.570 -0.060 0.000 2.754 82 I HA 0.023 4.191 4.170 -0.003 0.000 0.285 82 I C -0.379 175.626 176.117 -0.186 0.000 1.166 82 I CA -0.322 60.901 61.300 -0.127 0.000 1.417 82 I CB 1.016 38.974 38.000 -0.070 0.000 1.382 82 I HN -0.237 nan 8.210 nan 0.000 0.588 83 V N 7.759 127.450 119.914 -0.370 0.000 2.407 83 V HA 0.196 4.315 4.120 -0.003 0.000 0.278 83 V C -0.075 175.927 176.094 -0.154 0.000 1.037 83 V CA -0.620 61.474 62.300 -0.343 0.000 0.900 83 V CB 1.348 32.706 31.823 -0.774 0.000 0.983 83 V HN 0.425 nan 8.190 nan 0.000 0.459 84 V N 6.026 125.920 119.914 -0.034 0.000 2.432 84 V HA 0.260 4.379 4.120 -0.003 0.000 0.271 84 V C 0.391 176.528 176.094 0.072 0.000 1.046 84 V CA -0.748 61.565 62.300 0.021 0.000 0.945 84 V CB 0.828 32.661 31.823 0.016 0.000 0.992 84 V HN 0.797 nan 8.190 nan 0.000 0.471 85 K N 4.019 124.472 120.400 0.089 0.000 2.297 85 K HA 0.577 4.895 4.320 -0.003 0.000 0.286 85 K C -0.910 175.729 176.600 0.065 0.000 1.053 85 K CA -0.362 55.983 56.287 0.096 0.000 0.940 85 K CB 1.510 34.068 32.500 0.096 0.000 1.019 85 K HN 0.460 nan 8.250 nan 0.000 0.475 86 V N 5.506 125.454 119.914 0.058 0.000 2.483 86 V HA 0.256 4.375 4.120 -0.003 0.000 0.297 86 V C -2.161 173.949 176.094 0.028 0.000 1.027 86 V CA -2.276 60.048 62.300 0.040 0.000 0.855 86 V CB 1.549 33.394 31.823 0.035 0.000 0.995 86 V HN 0.738 nan 8.190 nan 0.000 0.424 87 P HA 0.052 nan 4.420 nan 0.000 0.268 87 P C -0.174 177.124 177.300 -0.003 0.000 1.204 87 P CA 0.167 63.271 63.100 0.007 0.000 0.768 87 P CB 1.030 32.741 31.700 0.017 0.000 0.842 88 V N 4.504 124.407 119.914 -0.019 0.000 2.229 88 V HA 0.095 4.214 4.120 -0.003 0.000 0.245 88 V C 1.271 177.356 176.094 -0.015 0.000 1.243 88 V CA 0.429 62.720 62.300 -0.014 0.000 1.176 88 V CB -1.169 30.643 31.823 -0.019 0.000 1.323 88 V HN 0.735 nan 8.190 nan 0.000 0.499 89 T N 0.563 115.111 114.554 -0.010 0.000 2.807 89 T HA 0.733 5.081 4.350 -0.003 0.000 0.277 89 T C 1.323 176.018 174.700 -0.009 0.000 1.006 89 T CA -0.032 62.060 62.100 -0.013 0.000 1.006 89 T CB 1.971 70.832 68.868 -0.013 0.000 1.274 89 T HN 0.289 nan 8.240 nan 0.000 0.569 90 A N 0.457 123.271 122.820 -0.011 0.000 1.865 90 A HA -0.082 4.237 4.320 -0.003 0.000 0.217 90 A C 2.211 179.792 177.584 -0.005 0.000 1.191 90 A CA 1.459 53.491 52.037 -0.008 0.000 0.623 90 A CB -1.031 17.963 19.000 -0.010 0.000 0.826 90 A HN 0.843 nan 8.150 nan 0.000 0.444 91 E N -0.470 119.728 120.200 -0.004 0.000 2.150 91 E HA -0.099 4.249 4.350 -0.003 0.000 0.193 91 E C 2.158 178.759 176.600 0.002 0.000 0.985 91 E CA 1.019 57.419 56.400 -0.001 0.000 0.814 91 E CB -0.730 28.970 29.700 -0.001 0.000 0.752 91 E HN 0.590 nan 8.360 nan 0.000 0.466 92 G N 1.120 109.921 108.800 0.002 0.000 2.418 92 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.217 92 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.217 92 G C 1.580 176.484 174.900 0.007 0.000 1.158 92 G CA 0.358 45.461 45.100 0.006 0.000 0.771 92 G HN 0.159 nan 8.290 nan 0.000 0.545 93 L N 1.393 122.618 121.223 0.003 0.000 2.017 93 L HA 0.068 4.406 4.340 -0.003 0.000 0.208 93 L C 3.254 180.126 176.870 0.005 0.000 1.073 93 L CA 1.768 56.611 54.840 0.004 0.000 0.745 93 L CB -0.996 41.063 42.059 -0.000 0.000 0.894 93 L HN 0.287 nan 8.230 nan 0.000 0.432 94 A N -1.009 121.813 122.820 0.003 0.000 1.908 94 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 94 A C 2.454 180.041 177.584 0.006 0.000 1.181 94 A CA 1.888 53.927 52.037 0.003 0.000 0.627 94 A CB -0.924 18.077 19.000 0.001 0.000 0.818 94 A HN 0.444 nan 8.150 nan 0.000 0.445 95 A N -0.137 122.688 122.820 0.007 0.000 1.898 95 A HA -0.061 4.258 4.320 -0.003 0.000 0.216 95 A C 2.113 179.705 177.584 0.013 0.000 1.181 95 A CA 1.460 53.503 52.037 0.010 0.000 0.620 95 A CB -0.590 18.417 19.000 0.012 0.000 0.819 95 A HN 0.496 nan 8.150 nan 0.000 0.442 96 I N -0.275 120.305 120.570 0.015 0.000 2.226 96 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 96 I C 2.413 178.540 176.117 0.016 0.000 1.100 96 I CA 1.542 62.854 61.300 0.020 0.000 1.374 96 I CB -0.259 37.754 38.000 0.022 0.000 1.057 96 I HN 0.313 nan 8.210 nan 0.000 0.413 97 K N 0.366 120.773 120.400 0.011 0.000 2.057 97 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 97 K C 2.138 178.743 176.600 0.008 0.000 1.049 97 K CA 1.447 57.739 56.287 0.008 0.000 0.931 97 K CB -0.212 32.291 32.500 0.005 0.000 0.714 97 K HN 0.318 nan 8.250 nan 0.000 0.440 98 M N 0.779 120.384 119.600 0.008 0.000 2.132 98 M HA -0.136 4.343 4.480 -0.003 0.000 0.263 98 M C 2.162 178.467 176.300 0.008 0.000 1.065 98 M CA 1.479 56.783 55.300 0.007 0.000 1.122 98 M CB -0.280 32.324 32.600 0.006 0.000 1.365 98 M HN 0.076 nan 8.290 nan 0.000 0.411 99 L N -0.232 120.998 121.223 0.011 0.000 2.141 99 L HA -0.181 4.158 4.340 -0.003 0.000 0.209 99 L C 2.490 179.368 176.870 0.013 0.000 1.094 99 L CA 0.808 55.655 54.840 0.013 0.000 0.763 99 L CB -0.591 41.479 42.059 0.017 0.000 0.908 99 L HN 0.210 nan 8.230 nan 0.000 0.437 100 K N 1.000 121.408 120.400 0.013 0.000 2.097 100 K HA -0.109 4.210 4.320 -0.003 0.000 0.205 100 K C 1.993 178.598 176.600 0.009 0.000 1.050 100 K CA 1.588 57.882 56.287 0.012 0.000 0.938 100 K CB -0.273 32.234 32.500 0.011 0.000 0.718 100 K HN 0.189 nan 8.250 nan 0.000 0.442 101 A N 0.634 123.459 122.820 0.007 0.000 1.969 101 A HA -0.079 4.240 4.320 -0.003 0.000 0.218 101 A C 1.690 179.277 177.584 0.005 0.000 1.169 101 A CA 1.500 53.540 52.037 0.005 0.000 0.635 101 A CB -0.360 18.643 19.000 0.004 0.000 0.810 101 A HN 0.492 nan 8.150 nan 0.000 0.445 102 E N -1.420 118.783 120.200 0.006 0.000 2.489 102 E HA 0.225 4.573 4.350 -0.003 0.000 0.193 102 E C 1.024 177.627 176.600 0.005 0.000 1.057 102 E CA 0.240 56.643 56.400 0.005 0.000 0.866 102 E CB -0.076 29.628 29.700 0.005 0.000 0.916 102 E HN 0.715 nan 8.360 nan 0.000 0.500 103 G N 1.924 110.728 108.800 0.007 0.000 2.147 103 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.244 103 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.244 103 G C 0.155 175.060 174.900 0.008 0.000 1.005 103 G CA -0.017 45.088 45.100 0.007 0.000 0.713 103 G HN 0.232 nan 8.290 nan 0.000 0.515 104 I N 2.672 123.247 120.570 0.009 0.000 2.304 104 I HA 0.267 4.435 4.170 -0.003 0.000 0.291 104 I C -1.498 174.628 176.117 0.016 0.000 1.018 104 I CA -2.333 58.972 61.300 0.008 0.000 1.260 104 I CB 1.431 39.434 38.000 0.006 0.000 1.390 104 I HN -0.059 nan 8.210 nan 0.000 0.475 105 P HA 0.065 nan 4.420 nan 0.000 0.268 105 P C -0.459 176.873 177.300 0.054 0.000 1.204 105 P CA 0.097 63.222 63.100 0.040 0.000 0.768 105 P CB 0.770 32.493 31.700 0.039 0.000 0.842 106 T N 0.633 115.244 114.554 0.095 0.000 2.901 106 T HA 0.692 5.041 4.350 -0.003 0.000 0.293 106 T C -0.748 174.073 174.700 0.201 0.000 1.084 106 T CA -0.986 61.181 62.100 0.113 0.000 1.008 106 T CB 1.628 70.542 68.868 0.077 0.000 1.170 106 T HN 0.409 nan 8.240 nan 0.000 0.509 107 L N 0.936 122.276 121.223 0.194 0.000 2.409 107 L HA 0.774 5.112 4.340 -0.003 0.000 0.272 107 L C 0.115 177.061 176.870 0.126 0.000 0.980 107 L CA -0.714 54.264 54.840 0.229 0.000 0.826 107 L CB 1.472 43.684 42.059 0.256 0.000 1.268 107 L HN 1.048 nan 8.230 nan 0.000 0.407 108 G N 2.539 111.399 108.800 0.100 0.000 2.365 108 G HA2 0.410 4.369 3.960 -0.003 0.000 0.293 108 G HA3 0.410 4.369 3.960 -0.003 0.000 0.293 108 G C -0.305 174.601 174.900 0.011 0.000 1.128 108 G CA -0.038 45.089 45.100 0.046 0.000 0.971 108 G HN 0.590 nan 8.290 nan 0.000 0.422 109 T N 0.894 115.442 114.554 -0.010 0.000 2.870 109 T HA 0.532 4.880 4.350 -0.003 0.000 0.277 109 T C 0.994 175.565 174.700 -0.215 0.000 1.000 109 T CA 0.842 62.901 62.100 -0.067 0.000 0.982 109 T CB 0.786 69.678 68.868 0.040 0.000 1.249 109 T HN 1.945 nan 8.240 nan 0.000 0.589 110 A N 0.537 122.999 122.820 -0.598 0.000 2.791 110 A HA -0.094 4.225 4.320 -0.003 0.000 0.292 110 A C 0.221 177.538 177.584 -0.445 0.000 1.487 110 A CA 0.635 52.170 52.037 -0.836 0.000 0.760 110 A CB -2.459 16.442 19.000 -0.166 0.000 1.031 110 A HN 0.741 nan 8.150 nan 0.000 0.503 111 V N 0.098 119.685 119.914 -0.545 0.000 2.385 111 V HA 0.359 4.478 4.120 -0.003 0.000 0.269 111 V C 0.875 176.822 176.094 -0.244 0.000 1.043 111 V CA 0.391 62.556 62.300 -0.226 0.000 0.906 111 V CB 0.686 32.413 31.823 -0.160 0.000 0.995 111 V HN 0.497 nan 8.190 nan 0.000 0.467 112 Y N 2.950 123.155 120.300 -0.158 0.000 2.481 112 Y HA 0.537 5.086 4.550 -0.001 0.000 0.247 112 Y C 1.194 177.065 175.900 -0.048 0.000 1.151 112 Y CA 0.018 58.066 58.100 -0.086 0.000 1.238 112 Y CB 1.075 39.495 38.460 -0.066 0.000 1.179 112 Y HN 0.670 nan 8.280 nan 0.000 0.524 113 G N -1.302 107.545 108.800 0.078 0.000 2.659 113 G HA2 0.519 4.478 3.960 -0.003 0.000 0.296 113 G HA3 0.519 4.478 3.960 -0.003 0.000 0.296 113 G C 0.309 175.223 174.900 0.024 0.000 1.369 113 G CA -0.151 44.978 45.100 0.048 0.000 0.937 113 G HN 0.070 nan 8.290 nan 0.000 0.485 114 A N 0.869 123.705 122.820 0.026 0.000 1.873 114 A HA 0.257 4.575 4.320 -0.003 0.000 0.215 114 A C 2.717 180.316 177.584 0.025 0.000 1.186 114 A CA 2.685 54.739 52.037 0.027 0.000 0.616 114 A CB -0.764 18.257 19.000 0.035 0.000 0.823 114 A HN 1.577 nan 8.150 nan 0.000 0.442 115 A N -0.669 122.164 122.820 0.020 0.000 1.902 115 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 115 A C 2.233 179.821 177.584 0.007 0.000 1.181 115 A CA 1.852 53.896 52.037 0.011 0.000 0.623 115 A CB -0.653 18.350 19.000 0.004 0.000 0.818 115 A HN 0.685 nan 8.150 nan 0.000 0.443 116 Q N -0.426 119.378 119.800 0.008 0.000 2.061 116 Q HA -0.158 4.181 4.340 -0.003 0.000 0.204 116 Q C 2.057 178.058 176.000 0.002 0.000 0.984 116 Q CA 2.021 57.826 55.803 0.003 0.000 0.846 116 Q CB -0.614 28.128 28.738 0.007 0.000 0.902 116 Q HN 0.548 nan 8.270 nan 0.000 0.421 117 G N 1.453 110.256 108.800 0.004 0.000 2.421 117 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.216 117 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.216 117 G C 1.378 176.288 174.900 0.016 0.000 1.171 117 G CA 0.912 46.016 45.100 0.006 0.000 0.775 117 G HN 0.412 nan 8.290 nan 0.000 0.543 118 L N 0.616 121.850 121.223 0.020 0.000 2.042 118 L HA 0.032 4.370 4.340 -0.003 0.000 0.210 118 L C 2.685 179.562 176.870 0.013 0.000 1.076 118 L CA 1.431 56.285 54.840 0.024 0.000 0.749 118 L CB -0.510 41.568 42.059 0.032 0.000 0.893 118 L HN 0.226 nan 8.230 nan 0.000 0.432 119 L N -0.509 120.716 121.223 0.003 0.000 2.079 119 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 119 L C 2.732 179.604 176.870 0.004 0.000 1.081 119 L CA 1.601 56.440 54.840 -0.002 0.000 0.752 119 L CB -0.899 41.156 42.059 -0.006 0.000 0.896 119 L HN 0.574 nan 8.230 nan 0.000 0.433 120 S N -0.120 115.586 115.700 0.009 0.000 2.383 120 S HA -0.141 4.327 4.470 -0.003 0.000 0.227 120 S C 2.134 176.747 174.600 0.021 0.000 1.026 120 S CA 0.806 59.015 58.200 0.015 0.000 0.981 120 S CB -0.360 62.850 63.200 0.018 0.000 0.818 120 S HN 0.354 nan 8.310 nan 0.000 0.472 121 A N 2.008 124.840 122.820 0.021 0.000 1.898 121 A HA 0.247 4.565 4.320 -0.003 0.000 0.216 121 A C 2.309 179.901 177.584 0.013 0.000 1.181 121 A CA 1.187 53.235 52.037 0.019 0.000 0.620 121 A CB -0.814 18.197 19.000 0.018 0.000 0.819 121 A HN 0.540 nan 8.150 nan 0.000 0.442 122 L N -0.810 120.420 121.223 0.011 0.000 2.201 122 L HA -0.151 4.188 4.340 -0.003 0.000 0.212 122 L C 2.835 179.707 176.870 0.005 0.000 1.105 122 L CA 0.873 55.717 54.840 0.006 0.000 0.775 122 L CB -0.407 41.651 42.059 -0.002 0.000 0.913 122 L HN 0.441 nan 8.230 nan 0.000 0.440 123 A N -0.734 122.090 122.820 0.007 0.000 2.119 123 A HA 0.247 4.566 4.320 -0.003 0.000 0.216 123 A C 1.803 179.394 177.584 0.011 0.000 1.152 123 A CA 1.135 53.176 52.037 0.007 0.000 0.708 123 A CB -0.142 18.863 19.000 0.008 0.000 0.805 123 A HN 0.508 nan 8.150 nan 0.000 0.460 124 G N -2.609 106.199 108.800 0.014 0.000 2.425 124 G HA2 0.242 4.200 3.960 -0.003 0.000 0.177 124 G HA3 0.242 4.200 3.960 -0.003 0.000 0.177 124 G C 0.386 175.300 174.900 0.024 0.000 0.999 124 G CA -0.031 45.078 45.100 0.015 0.000 0.723 124 G HN 1.349 nan 8.290 nan 0.000 0.491 125 A N 0.691 123.531 122.820 0.034 0.000 2.520 125 A HA 0.565 4.883 4.320 -0.003 0.000 0.245 125 A C 1.091 178.702 177.584 0.045 0.000 1.072 125 A CA 1.317 53.390 52.037 0.060 0.000 0.761 125 A CB 0.419 19.462 19.000 0.072 0.000 1.004 125 A HN 0.514 nan 8.150 nan 0.000 0.499 126 E N 1.138 121.376 120.200 0.064 0.000 2.170 126 E HA -0.015 4.333 4.350 -0.003 0.000 0.191 126 E C -0.763 175.722 176.600 -0.191 0.000 0.981 126 E CA 0.733 57.094 56.400 -0.064 0.000 0.830 126 E CB 0.079 29.746 29.700 -0.054 0.000 0.775 126 E HN 0.751 nan 8.360 nan 0.000 0.470 127 Y N -0.995 119.363 120.300 0.096 0.000 2.536 127 Y HA 0.463 5.011 4.550 -0.003 0.000 0.347 127 Y C -0.708 175.226 175.900 0.056 0.000 1.000 127 Y CA -1.107 57.049 58.100 0.093 0.000 1.051 127 Y CB 2.227 40.768 38.460 0.134 0.000 1.259 127 Y HN -0.343 nan 8.280 nan 0.000 0.468 128 V N 1.947 121.982 119.914 0.202 0.000 2.525 128 V HA 0.739 4.858 4.120 -0.003 0.000 0.299 128 V C -0.728 175.413 176.094 0.077 0.000 1.034 128 V CA -0.965 61.397 62.300 0.104 0.000 0.863 128 V CB 1.538 33.401 31.823 0.067 0.000 0.999 128 V HN 0.852 nan 8.190 nan 0.000 0.423 129 A N 7.483 130.317 122.820 0.024 0.000 2.394 129 A HA 0.800 5.118 4.320 -0.003 0.000 0.333 129 A C -2.552 174.998 177.584 -0.057 0.000 1.397 129 A CA -1.588 50.449 52.037 -0.000 0.000 0.884 129 A CB 0.600 19.599 19.000 -0.001 0.000 1.147 129 A HN 0.551 nan 8.150 nan 0.000 0.505 130 P HA 0.138 nan 4.420 nan 0.000 0.279 130 P C -1.122 176.136 177.300 -0.070 0.000 1.239 130 P CA -0.093 62.930 63.100 -0.129 0.000 0.789 130 P CB 0.709 32.363 31.700 -0.077 0.000 0.933 131 Y N 1.986 122.045 120.300 -0.402 0.000 2.714 131 Y HA 0.028 4.576 4.550 -0.002 0.000 0.333 131 Y C 1.915 177.551 175.900 -0.440 0.000 1.220 131 Y CA -0.987 56.831 58.100 -0.469 0.000 1.513 131 Y CB -0.934 37.153 38.460 -0.621 0.000 1.435 131 Y HN 0.083 nan 8.280 nan 0.000 0.489 132 V N 1.549 121.302 119.914 -0.268 0.000 2.231 132 V HA -0.418 3.701 4.120 -0.003 0.000 0.250 132 V C 2.409 178.389 176.094 -0.190 0.000 1.058 132 V CA 2.470 64.625 62.300 -0.242 0.000 1.022 132 V CB -0.297 31.331 31.823 -0.324 0.000 0.640 132 V HN 0.714 nan 8.190 nan 0.000 0.445 133 N N -0.195 118.357 118.700 -0.246 0.000 2.223 133 N HA -0.178 4.561 4.740 -0.003 0.000 0.185 133 N C 2.073 177.532 175.510 -0.085 0.000 1.016 133 N CA 1.263 54.234 53.050 -0.132 0.000 0.863 133 N CB 0.000 38.410 38.487 -0.130 0.000 0.983 133 N HN 0.488 nan 8.380 nan 0.000 0.429 134 R N 0.324 120.759 120.500 -0.108 0.000 2.092 134 R HA -0.005 4.334 4.340 -0.003 0.000 0.231 134 R C 2.322 178.647 176.300 0.042 0.000 1.119 134 R CA 0.801 56.896 56.100 -0.009 0.000 0.970 134 R CB -0.192 30.127 30.300 0.032 0.000 0.864 134 R HN 0.321 nan 8.270 nan 0.000 0.440 135 I N 0.929 121.472 120.570 -0.046 0.000 2.252 135 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 135 I C 1.698 177.835 176.117 0.033 0.000 1.102 135 I CA 1.213 62.525 61.300 0.021 0.000 1.385 135 I CB -0.274 37.703 38.000 -0.039 0.000 1.064 135 I HN 0.054 nan 8.210 nan 0.000 0.414 136 D N 1.051 121.453 120.400 0.004 0.000 2.117 136 D HA -0.138 4.501 4.640 -0.003 0.000 0.197 136 D C 2.265 178.580 176.300 0.024 0.000 0.987 136 D CA 1.597 55.605 54.000 0.014 0.000 0.829 136 D CB -0.142 40.661 40.800 0.006 0.000 0.961 136 D HN 0.319 nan 8.370 nan 0.000 0.460 137 A N 0.448 123.282 122.820 0.024 0.000 1.972 137 A HA -0.168 4.151 4.320 -0.003 0.000 0.219 137 A C 1.783 179.393 177.584 0.042 0.000 1.169 137 A CA 1.143 53.197 52.037 0.029 0.000 0.635 137 A CB -0.447 18.569 19.000 0.027 0.000 0.810 137 A HN 0.243 nan 8.150 nan 0.000 0.446 138 Q N -1.330 118.508 119.800 0.063 0.000 2.228 138 Q HA 0.323 4.661 4.340 -0.003 0.000 0.211 138 Q C 0.862 176.893 176.000 0.051 0.000 0.890 138 Q CA 0.246 56.089 55.803 0.066 0.000 0.953 138 Q CB 0.037 28.838 28.738 0.106 0.000 1.053 138 Q HN 0.834 nan 8.270 nan 0.000 0.471 139 G N -0.323 108.501 108.800 0.040 0.000 2.157 139 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.248 139 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.248 139 G C 0.355 175.275 174.900 0.034 0.000 0.979 139 G CA -0.184 44.936 45.100 0.032 0.000 0.650 139 G HN 0.561 nan 8.290 nan 0.000 0.529 140 G N -0.879 107.946 108.800 0.041 0.000 2.782 140 G HA2 0.659 4.618 3.960 -0.003 0.000 0.201 140 G HA3 0.659 4.618 3.960 -0.003 0.000 0.201 140 G C 0.022 174.940 174.900 0.030 0.000 1.374 140 G CA 0.631 45.754 45.100 0.038 0.000 1.039 140 G HN 1.326 nan 8.290 nan 0.000 0.576 141 S N -1.135 114.581 115.700 0.028 0.000 2.745 141 S HA 0.475 4.944 4.470 -0.003 0.000 0.283 141 S C 1.186 175.797 174.600 0.018 0.000 1.170 141 S CA 0.296 58.511 58.200 0.024 0.000 1.119 141 S CB 0.685 63.900 63.200 0.025 0.000 1.035 141 S HN 0.969 nan 8.310 nan 0.000 0.483 142 G N 4.503 113.309 108.800 0.009 0.000 2.442 142 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.219 142 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.219 142 G C 1.266 176.174 174.900 0.013 0.000 1.141 142 G CA 0.851 45.947 45.100 -0.008 0.000 0.763 142 G HN 0.679 nan 8.290 nan 0.000 0.554 143 I N 0.676 121.264 120.570 0.031 0.000 2.252 143 I HA -0.124 4.044 4.170 -0.003 0.000 0.245 143 I C 2.639 178.778 176.117 0.036 0.000 1.102 143 I CA 1.169 62.494 61.300 0.041 0.000 1.385 143 I CB -1.117 36.909 38.000 0.043 0.000 1.064 143 I HN 0.225 nan 8.210 nan 0.000 0.414 144 Q N 0.978 120.797 119.800 0.031 0.000 2.119 144 Q HA -0.139 4.200 4.340 -0.003 0.000 0.201 144 Q C 2.158 178.179 176.000 0.035 0.000 0.972 144 Q CA 2.155 57.977 55.803 0.032 0.000 0.847 144 Q CB -0.369 28.387 28.738 0.029 0.000 0.903 144 Q HN 0.433 nan 8.270 nan 0.000 0.433 145 T N -0.465 114.107 114.554 0.029 0.000 2.746 145 T HA -0.103 4.246 4.350 -0.003 0.000 0.267 145 T C 1.754 176.475 174.700 0.035 0.000 1.039 145 T CA 1.399 63.515 62.100 0.026 0.000 1.142 145 T CB -0.353 68.520 68.868 0.009 0.000 0.866 145 T HN 0.097 nan 8.240 nan 0.000 0.444 146 V N 1.537 121.473 119.914 0.037 0.000 2.343 146 V HA -0.186 3.932 4.120 -0.003 0.000 0.247 146 V C 2.786 178.932 176.094 0.085 0.000 1.051 146 V CA 1.993 64.328 62.300 0.058 0.000 1.036 146 V CB -1.093 30.765 31.823 0.058 0.000 0.654 146 V HN 0.533 nan 8.190 nan 0.000 0.451 147 T N -0.352 114.243 114.554 0.069 0.000 2.708 147 T HA -0.195 4.154 4.350 -0.003 0.000 0.266 147 T C 1.663 176.421 174.700 0.097 0.000 1.037 147 T CA 1.757 63.906 62.100 0.082 0.000 1.146 147 T CB -0.381 68.519 68.868 0.055 0.000 0.865 147 T HN 0.467 nan 8.240 nan 0.000 0.435 148 D N 0.907 121.349 120.400 0.070 0.000 2.097 148 D HA -0.044 4.594 4.640 -0.003 0.000 0.195 148 D C 2.051 178.391 176.300 0.066 0.000 0.989 148 D CA 0.575 54.611 54.000 0.061 0.000 0.827 148 D CB -0.548 40.281 40.800 0.048 0.000 0.966 148 D HN 0.172 nan 8.370 nan 0.000 0.456 149 L N 0.595 121.861 121.223 0.071 0.000 2.017 149 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 149 L C 2.213 179.129 176.870 0.076 0.000 1.073 149 L CA 1.859 56.740 54.840 0.068 0.000 0.745 149 L CB -0.779 41.318 42.059 0.064 0.000 0.894 149 L HN 0.188 nan 8.230 nan 0.000 0.432 150 H N -1.121 117.965 119.070 0.026 0.000 2.353 150 H HA -0.147 4.408 4.556 -0.003 0.000 0.300 150 H C 1.949 177.281 175.328 0.007 0.000 1.090 150 H CA 1.786 57.846 56.048 0.021 0.000 1.327 150 H CB 0.361 30.138 29.762 0.024 0.000 1.383 150 H HN 0.443 nan 8.280 nan 0.000 0.508 151 Q N 0.676 120.474 119.800 -0.004 0.000 2.084 151 Q HA -0.094 4.244 4.340 -0.003 0.000 0.202 151 Q C 2.883 178.814 176.000 -0.114 0.000 0.978 151 Q CA 0.728 56.491 55.803 -0.065 0.000 0.844 151 Q CB -0.376 28.369 28.738 0.010 0.000 0.898 151 Q HN 0.524 nan 8.270 nan 0.000 0.426 152 L N 0.065 121.268 121.223 -0.032 0.000 2.046 152 L HA -0.178 4.161 4.340 -0.003 0.000 0.208 152 L C 2.418 179.278 176.870 -0.017 0.000 1.077 152 L CA 0.918 55.783 54.840 0.042 0.000 0.747 152 L CB -0.534 41.594 42.059 0.114 0.000 0.896 152 L HN 0.189 nan 8.230 nan 0.000 0.432 153 L N -0.253 120.928 121.223 -0.069 0.000 2.056 153 L HA -0.211 4.127 4.340 -0.003 0.000 0.207 153 L C 2.700 179.473 176.870 -0.161 0.000 1.078 153 L CA 1.224 56.012 54.840 -0.085 0.000 0.749 153 L CB -0.594 41.414 42.059 -0.085 0.000 0.901 153 L HN 0.287 nan 8.230 nan 0.000 0.433 154 K N 1.140 121.374 120.400 -0.278 0.000 2.063 154 K HA -0.219 4.100 4.320 -0.003 0.000 0.208 154 K C 2.123 178.596 176.600 -0.213 0.000 1.048 154 K CA 2.068 58.194 56.287 -0.268 0.000 0.928 154 K CB -0.030 32.274 32.500 -0.327 0.000 0.713 154 K HN 0.388 nan 8.250 nan 0.000 0.442 155 M N -2.880 116.541 119.600 -0.298 0.000 2.492 155 M HA 0.086 4.565 4.480 -0.003 0.000 0.255 155 M C 0.560 176.606 176.300 -0.423 0.000 1.139 155 M CA 1.021 56.088 55.300 -0.389 0.000 1.096 155 M CB 0.067 32.365 32.600 -0.503 0.000 1.360 155 M HN 0.091 nan 8.290 nan 0.000 0.480 156 H N 0.418 119.462 119.070 -0.044 0.000 3.046 156 H HA 0.570 5.124 4.556 -0.002 0.000 0.262 156 H C 0.207 175.516 175.328 -0.032 0.000 1.044 156 H CA 0.212 56.241 56.048 -0.032 0.000 1.209 156 H CB 1.022 30.768 29.762 -0.026 0.000 1.507 156 H HN 0.484 nan 8.280 nan 0.000 0.507 157 A N 0.669 123.512 122.820 0.039 0.000 3.464 157 A HA 0.270 4.588 4.320 -0.003 0.000 0.243 157 A C -2.194 175.373 177.584 -0.029 0.000 1.100 157 A CA -0.850 51.194 52.037 0.011 0.000 0.957 157 A CB 0.211 19.223 19.000 0.020 0.000 1.340 157 A HN -0.035 nan 8.150 nan 0.000 0.645 158 P HA -0.249 nan 4.420 nan 0.000 0.218 158 P C 1.322 178.594 177.300 -0.046 0.000 1.152 158 P CA 1.561 64.629 63.100 -0.054 0.000 0.857 158 P CB 0.240 31.915 31.700 -0.042 0.000 0.787 159 Q N -1.607 118.169 119.800 -0.039 0.000 2.425 159 Q HA 0.193 4.531 4.340 -0.003 0.000 0.204 159 Q C 0.722 176.681 176.000 -0.070 0.000 0.933 159 Q CA -0.153 55.622 55.803 -0.046 0.000 0.939 159 Q CB 0.036 28.752 28.738 -0.037 0.000 1.044 159 Q HN 0.178 nan 8.270 nan 0.000 0.513 160 A N 1.414 124.197 122.820 -0.062 0.000 2.340 160 A HA 0.377 4.696 4.320 -0.003 0.000 0.268 160 A C -0.353 177.188 177.584 -0.071 0.000 1.100 160 A CA -0.159 51.833 52.037 -0.075 0.000 0.803 160 A CB 0.527 19.507 19.000 -0.033 0.000 1.043 160 A HN 0.035 nan 8.150 nan 0.000 0.488 161 K N 0.717 121.056 120.400 -0.102 0.000 2.318 161 K HA 0.552 4.870 4.320 -0.003 0.000 0.249 161 K C -1.279 175.386 176.600 0.109 0.000 0.942 161 K CA -0.743 55.537 56.287 -0.013 0.000 0.808 161 K CB 2.343 34.789 32.500 -0.091 0.000 1.189 161 K HN 0.391 nan 8.250 nan 0.000 0.428 162 V N 3.519 123.535 119.914 0.170 0.000 2.461 162 V HA 0.194 4.313 4.120 -0.003 0.000 0.275 162 V C -0.224 175.997 176.094 0.211 0.000 1.047 162 V CA -0.548 61.861 62.300 0.180 0.000 0.955 162 V CB 0.947 32.884 31.823 0.191 0.000 0.988 162 V HN 0.591 nan 8.190 nan 0.000 0.471 163 L N 5.722 127.059 121.223 0.190 0.000 2.371 163 L HA 0.692 5.030 4.340 -0.003 0.000 0.262 163 L C 0.651 177.569 176.870 0.079 0.000 1.054 163 L CA -0.459 54.462 54.840 0.136 0.000 0.924 163 L CB 0.544 42.608 42.059 0.008 0.000 1.295 163 L HN 0.740 nan 8.230 nan 0.000 0.441 164 A N 3.773 126.677 122.820 0.140 0.000 2.520 164 A HA 0.624 4.942 4.320 -0.003 0.000 0.245 164 A C 0.236 177.912 177.584 0.154 0.000 1.072 164 A CA 0.603 52.739 52.037 0.165 0.000 0.761 164 A CB 0.269 19.465 19.000 0.327 0.000 1.004 164 A HN 0.898 nan 8.150 nan 0.000 0.499 165 A N 1.702 124.429 122.820 -0.155 0.000 2.564 165 A HA 0.843 5.161 4.320 -0.003 0.000 0.288 165 A C 0.233 177.309 177.584 -0.848 0.000 1.164 165 A CA 0.117 51.953 52.037 -0.335 0.000 0.712 165 A CB 0.693 19.599 19.000 -0.158 0.000 1.303 165 A HN 2.554 nan 8.150 nan 0.000 0.418 166 S N -1.186 114.083 115.700 -0.719 0.000 3.723 166 S HA -0.083 4.386 4.470 -0.003 0.000 0.621 166 S C -0.950 173.156 174.600 -0.822 0.000 0.618 166 S CA 0.584 58.401 58.200 -0.639 0.000 1.427 166 S CB -1.684 61.189 63.200 -0.545 0.000 0.882 166 S HN 1.257 nan 8.310 nan 0.000 0.913 167 F N 3.894 123.789 119.950 -0.092 0.000 2.565 167 F HA 0.630 5.156 4.527 -0.002 0.000 0.313 167 F C 0.983 176.748 175.800 -0.058 0.000 1.091 167 F CA -0.929 57.032 58.000 -0.064 0.000 0.915 167 F CB 1.644 40.611 39.000 -0.056 0.000 1.208 167 F HN 0.179 nan 8.300 nan 0.000 0.453 168 K N 0.136 120.626 120.400 0.149 0.000 2.435 168 K HA 0.198 4.516 4.320 -0.003 0.000 0.199 168 K C 0.042 176.681 176.600 0.066 0.000 1.153 168 K CA 0.426 56.755 56.287 0.070 0.000 0.974 168 K CB 1.311 33.831 32.500 0.033 0.000 0.997 168 K HN 0.651 nan 8.250 nan 0.000 0.547 169 T N 0.168 114.778 114.554 0.093 0.000 2.916 169 T HA 0.326 4.675 4.350 -0.003 0.000 0.305 169 T C -2.508 172.205 174.700 0.023 0.000 1.119 169 T CA -1.769 60.359 62.100 0.046 0.000 1.008 169 T CB 1.852 70.744 68.868 0.040 0.000 1.129 169 T HN -0.286 nan 8.240 nan 0.000 0.480 170 P HA -0.058 nan 4.420 nan 0.000 0.217 170 P C 1.450 178.727 177.300 -0.040 0.000 1.148 170 P CA 0.656 63.723 63.100 -0.055 0.000 0.828 170 P CB 0.197 31.884 31.700 -0.020 0.000 0.783 171 R N 0.333 120.836 120.500 0.005 0.000 2.091 171 R HA -0.167 4.171 4.340 -0.003 0.000 0.238 171 R C 2.189 178.505 176.300 0.027 0.000 1.136 171 R CA 1.792 57.903 56.100 0.018 0.000 0.959 171 R CB -1.139 29.180 30.300 0.031 0.000 0.856 171 R HN 0.234 nan 8.270 nan 0.000 0.437 172 Q N -0.851 118.990 119.800 0.068 0.000 2.084 172 Q HA -0.079 4.260 4.340 -0.003 0.000 0.202 172 Q C 2.113 178.178 176.000 0.108 0.000 0.978 172 Q CA 1.711 57.613 55.803 0.164 0.000 0.844 172 Q CB -0.206 28.742 28.738 0.350 0.000 0.898 172 Q HN 0.473 nan 8.270 nan 0.000 0.426 173 A N 0.879 123.579 122.820 -0.200 0.000 1.902 173 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 173 A C 2.057 179.527 177.584 -0.191 0.000 1.181 173 A CA 1.197 52.925 52.037 -0.514 0.000 0.623 173 A CB -0.659 17.905 19.000 -0.727 0.000 0.818 173 A HN 0.362 nan 8.150 nan 0.000 0.443 174 L N 0.259 121.417 121.223 -0.107 0.000 2.012 174 L HA -0.194 4.145 4.340 -0.003 0.000 0.210 174 L C 1.623 178.479 176.870 -0.024 0.000 1.073 174 L CA 2.665 57.474 54.840 -0.050 0.000 0.748 174 L CB -0.747 41.300 42.059 -0.021 0.000 0.891 174 L HN 0.348 nan 8.230 nan 0.000 0.431 175 D N -0.915 119.486 120.400 0.001 0.000 2.178 175 D HA -0.181 4.457 4.640 -0.003 0.000 0.201 175 D C 2.296 178.608 176.300 0.020 0.000 0.980 175 D CA 1.614 55.624 54.000 0.017 0.000 0.842 175 D CB -0.401 40.422 40.800 0.037 0.000 0.948 175 D HN 0.474 nan 8.370 nan 0.000 0.472 176 C N 0.320 119.646 119.300 0.044 0.000 2.440 176 C HA -0.013 4.445 4.460 -0.003 0.000 0.278 176 C C 2.888 177.875 174.990 -0.006 0.000 1.295 176 C CA 0.088 59.141 59.018 0.057 0.000 1.738 176 C CB -0.963 26.874 27.740 0.163 0.000 1.987 176 C HN 0.349 nan 8.230 nan 0.000 0.492 177 L N 0.126 121.334 121.223 -0.026 0.000 2.093 177 L HA -0.109 4.230 4.340 -0.003 0.000 0.208 177 L C 2.428 179.265 176.870 -0.056 0.000 1.085 177 L CA 1.249 56.063 54.840 -0.044 0.000 0.755 177 L CB -0.518 41.514 42.059 -0.044 0.000 0.904 177 L HN 0.363 nan 8.230 nan 0.000 0.435 178 L N -0.387 120.811 121.223 -0.042 0.000 2.201 178 L HA -0.122 4.216 4.340 -0.003 0.000 0.212 178 L C 2.611 179.444 176.870 -0.061 0.000 1.105 178 L CA 0.750 55.566 54.840 -0.040 0.000 0.775 178 L CB -0.530 41.516 42.059 -0.021 0.000 0.913 178 L HN 0.224 nan 8.230 nan 0.000 0.440 179 A N -0.553 122.221 122.820 -0.077 0.000 2.167 179 A HA 0.214 4.533 4.320 -0.003 0.000 0.214 179 A C 1.773 179.168 177.584 -0.316 0.000 1.151 179 A CA 0.933 52.903 52.037 -0.112 0.000 0.735 179 A CB -0.346 18.618 19.000 -0.060 0.000 0.802 179 A HN 0.518 nan 8.150 nan 0.000 0.467 180 G N -2.280 106.328 108.800 -0.319 0.000 2.163 180 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.213 180 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.213 180 G C 0.216 174.816 174.900 -0.500 0.000 0.991 180 G CA -0.199 44.605 45.100 -0.493 0.000 0.653 180 G HN 0.585 nan 8.290 nan 0.000 0.518 181 C N 1.310 120.441 119.300 -0.281 0.000 2.538 181 C HA 0.293 4.752 4.460 -0.003 0.000 0.408 181 C C 1.911 176.919 174.990 0.030 0.000 1.421 181 C CA 0.732 59.720 59.018 -0.050 0.000 1.642 181 C CB 0.380 28.140 27.740 0.034 0.000 2.553 181 C HN 0.617 nan 8.230 nan 0.000 0.604 182 E N 1.110 121.380 120.200 0.117 0.000 2.274 182 E HA -0.023 4.326 4.350 -0.003 0.000 0.194 182 E C 0.928 177.623 176.600 0.160 0.000 0.996 182 E CA 0.818 57.295 56.400 0.129 0.000 0.840 182 E CB 0.057 29.842 29.700 0.143 0.000 0.772 182 E HN 0.848 nan 8.360 nan 0.000 0.491 183 S N -0.920 114.898 115.700 0.197 0.000 2.607 183 S HA 0.695 5.163 4.470 -0.003 0.000 0.273 183 S C -0.814 173.902 174.600 0.194 0.000 1.148 183 S CA -1.046 57.300 58.200 0.242 0.000 0.833 183 S CB 1.769 65.235 63.200 0.442 0.000 1.130 183 S HN 0.088 nan 8.310 nan 0.000 0.470 184 I N 0.471 121.159 120.570 0.196 0.000 2.842 184 I HA 0.592 4.760 4.170 -0.003 0.000 0.297 184 I C -1.677 174.547 176.117 0.178 0.000 1.380 184 I CA -0.035 61.365 61.300 0.168 0.000 1.018 184 I CB 2.311 40.354 38.000 0.071 0.000 1.311 184 I HN 0.878 nan 8.210 nan 0.000 0.439 185 T N 7.225 121.889 114.554 0.184 0.000 2.841 185 T HA 0.659 5.008 4.350 -0.003 0.000 0.285 185 T C -1.162 173.631 174.700 0.155 0.000 0.991 185 T CA -0.422 61.751 62.100 0.121 0.000 0.966 185 T CB 0.661 69.521 68.868 -0.014 0.000 0.962 185 T HN 0.405 nan 8.240 nan 0.000 0.438 186 L N 7.510 128.749 121.223 0.026 0.000 2.334 186 L HA 0.603 4.942 4.340 -0.003 0.000 0.276 186 L C -2.018 174.837 176.870 -0.025 0.000 1.014 186 L CA -2.469 52.369 54.840 -0.003 0.000 0.815 186 L CB 2.097 44.053 42.059 -0.171 0.000 1.268 186 L HN 0.464 nan 8.230 nan 0.000 0.428 187 P HA 0.141 nan 4.420 nan 0.000 0.274 187 P C 0.714 177.980 177.300 -0.056 0.000 1.246 187 P CA -0.477 62.612 63.100 -0.018 0.000 0.795 187 P CB 1.270 32.974 31.700 0.006 0.000 1.006 188 L N 0.673 121.862 121.223 -0.056 0.000 2.079 188 L HA -0.206 4.133 4.340 -0.003 0.000 0.210 188 L C 2.212 179.054 176.870 -0.046 0.000 1.081 188 L CA 2.106 56.908 54.840 -0.063 0.000 0.752 188 L CB -1.115 40.921 42.059 -0.038 0.000 0.896 188 L HN 0.433 nan 8.230 nan 0.000 0.433 189 D N 0.000 120.381 120.400 -0.031 0.000 2.117 189 D HA -0.147 4.492 4.640 -0.003 0.000 0.198 189 D C 2.073 178.353 176.300 -0.033 0.000 0.982 189 D CA 1.130 55.115 54.000 -0.025 0.000 0.828 189 D CB -0.803 39.986 40.800 -0.018 0.000 0.967 189 D HN 0.162 nan 8.370 nan 0.000 0.464 190 V N 1.203 121.096 119.914 -0.035 0.000 2.427 190 V HA -0.152 3.966 4.120 -0.003 0.000 0.248 190 V C 2.823 178.874 176.094 -0.071 0.000 1.051 190 V CA 1.693 63.964 62.300 -0.049 0.000 1.048 190 V CB -0.958 30.842 31.823 -0.039 0.000 0.666 190 V HN 0.398 nan 8.190 nan 0.000 0.456 191 A N -0.791 121.968 122.820 -0.102 0.000 1.902 191 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 191 A C 2.198 179.825 177.584 0.072 0.000 1.181 191 A CA 1.604 53.556 52.037 -0.141 0.000 0.623 191 A CB -0.445 18.313 19.000 -0.403 0.000 0.818 191 A HN 0.508 nan 8.150 nan 0.000 0.443 192 Q N -0.352 119.478 119.800 0.049 0.000 2.119 192 Q HA -0.196 4.142 4.340 -0.003 0.000 0.201 192 Q C 2.139 178.133 176.000 -0.010 0.000 0.972 192 Q CA 1.786 57.639 55.803 0.082 0.000 0.847 192 Q CB -0.438 28.320 28.738 0.034 0.000 0.903 192 Q HN 0.839 nan 8.270 nan 0.000 0.433 193 Q N -0.147 119.614 119.800 -0.064 0.000 2.167 193 Q HA -0.043 4.296 4.340 -0.003 0.000 0.202 193 Q C 1.920 177.760 176.000 -0.267 0.000 0.970 193 Q CA 0.892 56.597 55.803 -0.164 0.000 0.855 193 Q CB -0.123 28.543 28.738 -0.120 0.000 0.911 193 Q HN 0.299 nan 8.270 nan 0.000 0.438 194 M N 0.632 120.175 119.600 -0.095 0.000 2.549 194 M HA -0.055 4.424 4.480 -0.003 0.000 0.260 194 M C 1.297 177.650 176.300 0.088 0.000 1.076 194 M CA 1.125 56.431 55.300 0.010 0.000 1.090 194 M CB 0.302 32.957 32.600 0.092 0.000 1.418 194 M HN 0.305 nan 8.290 nan 0.000 0.486 195 I N -4.131 116.438 120.570 -0.002 0.000 4.147 195 I HA 0.331 4.500 4.170 -0.003 0.000 0.329 195 I C 0.186 176.285 176.117 -0.029 0.000 1.424 195 I CA -0.533 60.808 61.300 0.067 0.000 1.127 195 I CB 0.593 38.576 38.000 -0.028 0.000 1.128 195 I HN -0.063 nan 8.210 nan 0.000 0.417 196 S N 1.048 116.553 115.700 -0.326 0.000 2.659 196 S HA 0.654 5.123 4.470 -0.003 0.000 0.312 196 S C -1.435 172.859 174.600 -0.509 0.000 1.114 196 S CA -0.201 57.848 58.200 -0.252 0.000 1.063 196 S CB 0.618 63.720 63.200 -0.164 0.000 0.996 196 S HN 0.286 nan 8.310 nan 0.000 0.478 197 Y N 4.108 124.405 120.300 -0.006 0.000 2.386 197 Y HA 0.392 4.940 4.550 -0.003 0.000 0.334 197 Y C -2.060 173.834 175.900 -0.010 0.000 1.002 197 Y CA -1.897 56.199 58.100 -0.007 0.000 1.068 197 Y CB 1.652 40.107 38.460 -0.009 0.000 1.203 197 Y HN 0.388 nan 8.280 nan 0.000 0.443 198 P HA -0.221 nan 4.420 nan 0.000 0.216 198 P C 1.272 178.609 177.300 0.061 0.000 1.150 198 P CA 2.408 65.546 63.100 0.064 0.000 0.837 198 P CB 0.318 32.043 31.700 0.042 0.000 0.786 199 A N -0.792 122.075 122.820 0.079 0.000 1.930 199 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 199 A C 2.300 179.891 177.584 0.013 0.000 1.175 199 A CA 1.666 53.721 52.037 0.029 0.000 0.627 199 A CB -1.605 17.403 19.000 0.014 0.000 0.815 199 A HN 0.030 nan 8.150 nan 0.000 0.443 200 V N 0.622 120.569 119.914 0.054 0.000 2.307 200 V HA -0.212 3.907 4.120 -0.003 0.000 0.245 200 V C 2.113 178.229 176.094 0.036 0.000 1.045 200 V CA 2.191 64.514 62.300 0.038 0.000 1.024 200 V CB -0.798 31.076 31.823 0.086 0.000 0.651 200 V HN 0.484 nan 8.190 nan 0.000 0.449 201 D N 0.612 121.042 120.400 0.050 0.000 2.144 201 D HA -0.128 4.511 4.640 -0.003 0.000 0.199 201 D C 2.191 178.495 176.300 0.006 0.000 0.984 201 D CA 1.625 55.643 54.000 0.031 0.000 0.834 201 D CB -0.294 40.523 40.800 0.030 0.000 0.955 201 D HN 0.452 nan 8.370 nan 0.000 0.465 202 A N 0.960 123.775 122.820 -0.009 0.000 1.930 202 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 202 A C 2.314 179.843 177.584 -0.091 0.000 1.175 202 A CA 1.936 53.950 52.037 -0.038 0.000 0.627 202 A CB -0.587 18.391 19.000 -0.037 0.000 0.815 202 A HN 0.229 nan 8.150 nan 0.000 0.443 203 A N -0.500 122.251 122.820 -0.116 0.000 1.902 203 A HA 0.003 4.322 4.320 -0.003 0.000 0.217 203 A C 2.210 179.644 177.584 -0.250 0.000 1.181 203 A CA 1.752 53.631 52.037 -0.264 0.000 0.623 203 A CB -0.905 17.977 19.000 -0.197 0.000 0.818 203 A HN 0.373 nan 8.150 nan 0.000 0.443 204 V N -0.118 119.790 119.914 -0.010 0.000 2.343 204 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 204 V C 3.046 179.190 176.094 0.083 0.000 1.051 204 V CA 1.904 64.280 62.300 0.126 0.000 1.036 204 V CB -1.209 30.668 31.823 0.090 0.000 0.654 204 V HN 0.617 nan 8.190 nan 0.000 0.451 205 A N 0.146 122.975 122.820 0.015 0.000 1.902 205 A HA -0.262 4.057 4.320 -0.003 0.000 0.217 205 A C 2.229 179.822 177.584 0.016 0.000 1.181 205 A CA 2.289 54.338 52.037 0.019 0.000 0.623 205 A CB -0.493 18.508 19.000 0.001 0.000 0.818 205 A HN 0.469 nan 8.150 nan 0.000 0.443 206 K N -0.344 120.018 120.400 -0.063 0.000 2.057 206 K HA -0.055 4.264 4.320 -0.003 0.000 0.207 206 K C 1.550 178.162 176.600 0.020 0.000 1.049 206 K CA 1.679 57.917 56.287 -0.083 0.000 0.931 206 K CB -0.737 31.633 32.500 -0.217 0.000 0.714 206 K HN 0.495 nan 8.250 nan 0.000 0.440 207 F N 1.067 121.046 119.950 0.048 0.000 2.126 207 F HA -0.192 4.334 4.527 -0.003 0.000 0.299 207 F C 2.158 178.028 175.800 0.117 0.000 1.096 207 F CA 1.316 59.360 58.000 0.073 0.000 1.255 207 F CB -0.063 38.949 39.000 0.020 0.000 0.997 207 F HN 0.193 nan 8.300 nan 0.000 0.479 208 E N -0.049 120.311 120.200 0.266 0.000 2.077 208 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 208 E C 2.098 178.833 176.600 0.227 0.000 0.989 208 E CA 1.197 57.720 56.400 0.204 0.000 0.800 208 E CB -0.233 29.538 29.700 0.118 0.000 0.746 208 E HN 0.543 nan 8.360 nan 0.000 0.452 209 Q N 0.584 120.481 119.800 0.162 0.000 2.050 209 Q HA -0.186 4.153 4.340 -0.003 0.000 0.202 209 Q C 1.826 177.908 176.000 0.138 0.000 0.980 209 Q CA 1.457 57.332 55.803 0.121 0.000 0.840 209 Q CB 0.031 28.809 28.738 0.067 0.000 0.898 209 Q HN 0.224 nan 8.270 nan 0.000 0.424 210 D N -0.269 120.233 120.400 0.170 0.000 2.117 210 D HA -0.188 4.450 4.640 -0.003 0.000 0.197 210 D C 1.335 177.737 176.300 0.170 0.000 0.987 210 D CA 0.712 54.801 54.000 0.149 0.000 0.829 210 D CB -0.399 40.518 40.800 0.195 0.000 0.961 210 D HN 0.389 nan 8.370 nan 0.000 0.460 211 W N 1.714 123.074 121.300 0.101 0.000 2.335 211 W HA -0.217 4.442 4.660 -0.002 0.000 0.311 211 W C 2.256 178.852 176.519 0.129 0.000 1.213 211 W CA 1.517 58.963 57.345 0.168 0.000 1.274 211 W CB -0.204 29.387 29.460 0.219 0.000 1.148 211 W HN 0.084 nan 8.180 nan 0.000 0.498 212 Q N -0.152 119.834 119.800 0.309 0.000 2.119 212 Q HA -0.100 4.238 4.340 -0.003 0.000 0.201 212 Q C 2.338 178.352 176.000 0.024 0.000 0.972 212 Q CA 2.179 58.086 55.803 0.173 0.000 0.847 212 Q CB -0.805 28.031 28.738 0.163 0.000 0.903 212 Q HN 0.196 nan 8.270 nan 0.000 0.433 213 G N -0.314 108.480 108.800 -0.010 0.000 2.448 213 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.219 213 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.219 213 G C 1.236 176.023 174.900 -0.188 0.000 1.127 213 G CA 0.755 45.812 45.100 -0.071 0.000 0.766 213 G HN 0.473 nan 8.290 nan 0.000 0.552 214 A N -0.499 122.101 122.820 -0.367 0.000 2.014 214 A HA 0.542 4.860 4.320 -0.003 0.000 0.210 214 A C 1.617 178.696 177.584 -0.841 0.000 1.188 214 A CA 0.291 51.905 52.037 -0.705 0.000 0.731 214 A CB 0.131 18.473 19.000 -1.098 0.000 0.858 214 A HN 0.291 nan 8.150 nan 0.000 0.464 215 F N -1.295 118.497 119.950 -0.263 0.000 2.706 215 F HA 0.383 4.909 4.527 -0.003 0.000 0.313 215 F C 1.709 177.444 175.800 -0.109 0.000 1.096 215 F CA 0.422 58.272 58.000 -0.250 0.000 1.219 215 F CB 0.837 39.557 39.000 -0.467 0.000 1.051 215 F HN 0.317 nan 8.300 nan 0.000 0.568 216 G N 1.927 110.761 108.800 0.057 0.000 2.162 216 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.260 216 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.260 216 G C 0.186 175.153 174.900 0.112 0.000 0.976 216 G CA 0.432 45.572 45.100 0.068 0.000 0.655 216 G HN 0.520 nan 8.290 nan 0.000 0.533 217 R N -2.658 117.952 120.500 0.184 0.000 2.752 217 R HA 0.721 5.059 4.340 -0.003 0.000 0.271 217 R C 0.417 176.942 176.300 0.375 0.000 1.026 217 R CA -0.206 56.027 56.100 0.221 0.000 0.901 217 R CB 0.339 30.758 30.300 0.198 0.000 1.243 217 R HN 0.430 nan 8.270 nan 0.000 0.463 218 T N -2.592 112.140 114.554 0.296 0.000 3.174 218 T HA 0.207 4.556 4.350 -0.003 0.000 0.269 218 T C 0.253 175.026 174.700 0.121 0.000 1.017 218 T CA 0.067 62.337 62.100 0.283 0.000 0.899 218 T CB -0.212 68.743 68.868 0.144 0.000 1.077 218 T HN 0.605 nan 8.240 nan 0.000 0.552 219 S N 0.849 116.663 115.700 0.189 0.000 2.751 219 S HA 0.854 5.322 4.470 -0.003 0.000 0.310 219 S C -0.574 174.117 174.600 0.152 0.000 1.128 219 S CA -0.829 57.403 58.200 0.054 0.000 0.931 219 S CB 1.437 64.667 63.200 0.050 0.000 1.177 219 S HN 0.291 nan 8.310 nan 0.000 0.530 220 I N 0.000 120.584 120.570 0.024 0.000 2.984 220 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 220 I CA 0.000 61.334 61.300 0.057 0.000 1.566 220 I CB 0.000 38.071 38.000 0.118 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494