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 1etp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGDAEAGQGK VAVCGACHGV DGNSPAPNFP KLAGQGERYL LKQLQDIKAG DATA SEQUENCE STPGAPEGVG RKVLEMTGML DPLSDQDLED IAAYFSSQKG SVGYADPALA DATA SEQUENCE KQGEKLFRGG KLDQGMPACT GCHAPNGVGN DLAGFPKLGG QHAAYTAKQL DATA SEQUENCE TDFREGNRTN DGDTMIMRGV AAKLSNKDIE ALSSYIQGLH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 G N -0.618 108.191 108.800 0.016 0.000 2.569 2 G HA2 0.555 4.534 3.960 0.031 0.000 0.300 2 G HA3 0.555 4.534 3.960 0.031 0.000 0.300 2 G C -1.689 173.219 174.900 0.014 0.000 1.269 2 G CA -0.255 44.854 45.100 0.015 0.000 0.959 2 G HN 0.639 nan 8.290 nan 0.000 0.478 3 D N 0.603 121.007 120.400 0.008 0.000 2.380 3 D HA 0.461 5.120 4.640 0.031 0.000 0.230 3 D C 1.305 177.610 176.300 0.008 0.000 1.154 3 D CA 0.035 54.037 54.000 0.003 0.000 0.859 3 D CB 1.371 42.166 40.800 -0.008 0.000 1.045 3 D HN 0.335 nan 8.370 nan 0.000 0.495 4 A N 4.068 126.905 122.820 0.028 0.000 1.908 4 A HA -0.200 4.139 4.320 0.031 0.000 0.218 4 A C 1.920 179.516 177.584 0.020 0.000 1.181 4 A CA 1.625 53.705 52.037 0.071 0.000 0.627 4 A CB -0.452 18.605 19.000 0.095 0.000 0.818 4 A HN 0.718 nan 8.150 nan 0.000 0.445 5 E N -0.167 120.028 120.200 -0.008 0.000 2.038 5 E HA -0.181 4.188 4.350 0.031 0.000 0.195 5 E C 2.155 178.694 176.600 -0.102 0.000 1.000 5 E CA 1.314 57.684 56.400 -0.051 0.000 0.803 5 E CB -0.294 29.387 29.700 -0.031 0.000 0.750 5 E HN 0.542 nan 8.360 nan 0.000 0.448 6 A N 0.574 123.349 122.820 -0.076 0.000 1.902 6 A HA -0.088 4.251 4.320 0.031 0.000 0.217 6 A C 2.429 179.934 177.584 -0.131 0.000 1.181 6 A CA 1.688 53.673 52.037 -0.087 0.000 0.623 6 A CB -1.191 17.777 19.000 -0.052 0.000 0.818 6 A HN 0.471 nan 8.150 nan 0.000 0.443 7 G N 0.107 108.831 108.800 -0.126 0.000 2.432 7 G HA2 -0.267 3.712 3.960 0.031 0.000 0.219 7 G HA3 -0.267 3.712 3.960 0.031 0.000 0.219 7 G C 1.548 176.204 174.900 -0.407 0.000 1.135 7 G CA 1.149 46.154 45.100 -0.160 0.000 0.767 7 G HN 0.812 nan 8.290 nan 0.000 0.550 8 Q N -0.027 119.364 119.800 -0.682 0.000 2.437 8 Q HA 0.213 4.572 4.340 0.031 0.000 0.210 8 Q C 2.049 177.708 176.000 -0.569 0.000 0.972 8 Q CA 1.358 56.454 55.803 -1.179 0.000 0.903 8 Q CB -0.180 27.785 28.738 -1.288 0.000 0.967 8 Q HN 0.264 nan 8.270 nan 0.000 0.486 9 G N 0.728 109.327 108.800 -0.336 0.000 2.887 9 G HA2 0.012 3.991 3.960 0.031 0.000 0.211 9 G HA3 0.012 3.991 3.960 0.031 0.000 0.211 9 G C 0.769 175.580 174.900 -0.148 0.000 1.152 9 G CA -0.306 44.673 45.100 -0.201 0.000 0.769 9 G HN 0.274 nan 8.290 nan 0.000 0.541 10 K N 0.760 121.065 120.400 -0.158 0.000 2.437 10 K HA 0.206 4.545 4.320 0.031 0.000 0.205 10 K C 0.993 177.562 176.600 -0.052 0.000 1.026 10 K CA 0.063 56.299 56.287 -0.085 0.000 1.153 10 K CB 1.072 33.534 32.500 -0.063 0.000 0.863 10 K HN 0.284 nan 8.250 nan 0.000 0.502 11 V N -3.764 116.103 119.914 -0.078 0.000 3.276 11 V HA 0.358 4.497 4.120 0.031 0.000 0.319 11 V C 1.697 177.821 176.094 0.050 0.000 1.427 11 V CA 0.044 62.354 62.300 0.017 0.000 1.102 11 V CB 0.275 32.101 31.823 0.004 0.000 1.020 11 V HN 0.106 nan 8.190 nan 0.000 0.456 12 A N 1.129 123.955 122.820 0.009 0.000 1.859 12 A HA -0.200 4.139 4.320 0.031 0.000 0.218 12 A C 2.260 179.871 177.584 0.045 0.000 1.209 12 A CA 2.616 54.665 52.037 0.020 0.000 0.639 12 A CB -1.008 17.993 19.000 0.001 0.000 0.835 12 A HN 0.803 nan 8.150 nan 0.000 0.450 13 V N -0.435 119.503 119.914 0.041 0.000 2.828 13 V HA -0.284 3.855 4.120 0.031 0.000 0.260 13 V C 2.290 178.421 176.094 0.061 0.000 1.101 13 V CA 2.238 64.561 62.300 0.040 0.000 1.123 13 V CB -0.980 30.860 31.823 0.029 0.000 0.704 13 V HN 0.734 nan 8.190 nan 0.000 0.493 14 C N -0.130 119.238 119.300 0.114 0.000 2.505 14 C HA 0.140 4.619 4.460 0.031 0.000 0.279 14 C C 2.848 177.945 174.990 0.177 0.000 1.316 14 C CA 0.262 59.391 59.018 0.184 0.000 1.720 14 C CB -1.712 26.213 27.740 0.308 0.000 2.050 14 C HN 0.629 nan 8.230 nan 0.000 0.493 15 G N 1.245 110.149 108.800 0.173 0.000 2.545 15 G HA2 -0.223 3.755 3.960 0.031 0.000 0.222 15 G HA3 -0.223 3.755 3.960 0.031 0.000 0.222 15 G C 1.833 176.791 174.900 0.098 0.000 1.126 15 G CA 1.446 46.639 45.100 0.154 0.000 0.754 15 G HN 0.644 nan 8.290 nan 0.000 0.583 16 A N -0.453 122.400 122.820 0.055 0.000 1.908 16 A HA -0.086 4.253 4.320 0.031 0.000 0.218 16 A C 2.561 180.159 177.584 0.023 0.000 1.181 16 A CA 1.991 54.050 52.037 0.037 0.000 0.627 16 A CB -0.755 18.256 19.000 0.018 0.000 0.818 16 A HN 0.477 nan 8.150 nan 0.000 0.445 17 C N -2.559 116.671 119.300 -0.116 0.000 2.525 17 C HA 0.186 4.665 4.460 0.031 0.000 0.291 17 C C 2.158 176.990 174.990 -0.264 0.000 1.351 17 C CA 0.430 59.236 59.018 -0.354 0.000 1.771 17 C CB -0.995 26.059 27.740 -1.143 0.000 2.177 17 C HN 0.669 nan 8.230 nan 0.000 0.510 18 H N 0.420 119.463 119.070 -0.046 0.000 2.622 18 H HA 0.293 4.867 4.556 0.030 0.000 0.269 18 H C 1.331 176.697 175.328 0.063 0.000 0.977 18 H CA 1.111 57.145 56.048 -0.022 0.000 1.179 18 H CB 0.103 29.773 29.762 -0.152 0.000 1.458 18 H HN 0.539 nan 8.280 nan 0.000 0.531 19 G N 0.477 109.391 108.800 0.189 0.000 2.716 19 G HA2 -0.249 3.730 3.960 0.031 0.000 0.686 19 G HA3 -0.249 3.730 3.960 0.031 0.000 0.686 19 G C 0.918 175.956 174.900 0.230 0.000 1.337 19 G CA -0.119 45.086 45.100 0.175 0.000 0.829 19 G HN 0.108 nan 8.290 nan 0.000 0.599 20 V N 1.093 121.121 119.914 0.192 0.000 2.287 20 V HA -0.172 3.966 4.120 0.031 0.000 0.248 20 V C 2.482 178.753 176.094 0.295 0.000 1.053 20 V CA 2.960 65.391 62.300 0.218 0.000 1.027 20 V CB -0.428 31.482 31.823 0.145 0.000 0.646 20 V HN 1.002 nan 8.190 nan 0.000 0.447 21 D N -0.715 119.813 120.400 0.214 0.000 2.328 21 D HA 0.172 4.831 4.640 0.031 0.000 0.221 21 D C 1.495 177.902 176.300 0.178 0.000 1.072 21 D CA 0.831 54.918 54.000 0.145 0.000 0.850 21 D CB 0.183 41.029 40.800 0.078 0.000 0.922 21 D HN 0.508 nan 8.370 nan 0.000 0.516 22 G N 0.721 109.699 108.800 0.296 0.000 2.179 22 G HA2 -0.283 3.695 3.960 0.031 0.000 0.260 22 G HA3 -0.283 3.695 3.960 0.031 0.000 0.260 22 G C 0.025 174.959 174.900 0.058 0.000 0.977 22 G CA -0.182 45.016 45.100 0.163 0.000 0.641 22 G HN 0.377 nan 8.290 nan 0.000 0.533 23 N N 1.367 120.117 118.700 0.082 0.000 2.868 23 N HA 0.371 5.130 4.740 0.031 0.000 0.252 23 N C 0.412 175.984 175.510 0.105 0.000 1.130 23 N CA 0.548 53.629 53.050 0.051 0.000 1.026 23 N CB 1.143 39.651 38.487 0.035 0.000 1.335 23 N HN 0.357 nan 8.380 nan 0.000 0.516 24 S N 1.977 117.760 115.700 0.138 0.000 2.561 24 S HA 0.026 4.515 4.470 0.031 0.000 0.294 24 S C -1.213 173.560 174.600 0.289 0.000 1.294 24 S CA -0.570 57.771 58.200 0.235 0.000 1.055 24 S CB 0.798 64.177 63.200 0.299 0.000 0.819 24 S HN 0.310 nan 8.310 nan 0.000 0.503 25 P HA 0.221 nan 4.420 nan 0.000 0.211 25 P C -0.353 176.914 177.300 -0.055 0.000 1.183 25 P CA 0.442 63.595 63.100 0.089 0.000 0.901 25 P CB -0.116 31.632 31.700 0.080 0.000 0.762 26 A N 0.555 123.293 122.820 -0.136 0.000 2.477 26 A HA 0.214 4.552 4.320 0.031 0.000 0.246 26 A C -1.513 175.756 177.584 -0.526 0.000 1.078 26 A CA -0.748 51.048 52.037 -0.402 0.000 0.770 26 A CB -0.767 17.757 19.000 -0.794 0.000 1.011 26 A HN 0.094 nan 8.150 nan 0.000 0.494 27 P HA -0.158 nan 4.420 nan 0.000 0.219 27 P C 0.564 177.720 177.300 -0.240 0.000 1.146 27 P CA 1.722 64.436 63.100 -0.643 0.000 0.808 27 P CB -0.016 31.486 31.700 -0.331 0.000 0.779 28 N N -2.001 116.551 118.700 -0.247 0.000 2.467 28 N HA -0.045 4.714 4.740 0.031 0.000 0.184 28 N C -0.252 175.376 175.510 0.197 0.000 1.106 28 N CA 0.464 53.489 53.050 -0.042 0.000 0.892 28 N CB -0.616 37.776 38.487 -0.158 0.000 0.969 28 N HN 0.012 nan 8.380 nan 0.000 0.454 29 F N 2.230 122.168 119.950 -0.019 0.000 2.391 29 F HA 0.412 4.957 4.527 0.029 0.000 0.359 29 F C -2.094 173.668 175.800 -0.062 0.000 1.122 29 F CA -3.919 54.020 58.000 -0.102 0.000 1.120 29 F CB 0.797 39.671 39.000 -0.210 0.000 1.142 29 F HN -0.134 nan 8.300 nan 0.000 0.483 30 P HA 0.022 nan 4.420 nan 0.000 0.267 30 P C -0.438 176.794 177.300 -0.114 0.000 1.205 30 P CA -0.169 62.632 63.100 -0.498 0.000 0.765 30 P CB 0.770 31.736 31.700 -1.222 0.000 0.828 31 K N 2.859 123.171 120.400 -0.147 0.000 2.382 31 K HA 0.152 4.491 4.320 0.031 0.000 0.275 31 K C 1.056 177.555 176.600 -0.168 0.000 1.009 31 K CA -0.106 56.108 56.287 -0.122 0.000 0.970 31 K CB 0.432 32.814 32.500 -0.196 0.000 0.934 31 K HN 0.480 nan 8.250 nan 0.000 0.479 32 L N 1.448 122.537 121.223 -0.224 0.000 2.781 32 L HA 0.215 4.574 4.340 0.031 0.000 0.245 32 L C 0.635 177.426 176.870 -0.132 0.000 1.118 32 L CA -0.321 54.327 54.840 -0.319 0.000 0.918 32 L CB 0.514 42.054 42.059 -0.866 0.000 1.246 32 L HN 0.570 nan 8.230 nan 0.000 0.526 33 A N 0.861 123.645 122.820 -0.061 0.000 2.524 33 A HA 0.408 4.747 4.320 0.031 0.000 0.250 33 A C 1.473 179.050 177.584 -0.012 0.000 1.078 33 A CA 0.818 52.853 52.037 -0.003 0.000 0.761 33 A CB -0.329 18.669 19.000 -0.003 0.000 1.012 33 A HN 0.606 nan 8.150 nan 0.000 0.500 34 G N 0.934 109.733 108.800 -0.001 0.000 2.189 34 G HA2 -0.272 3.707 3.960 0.031 0.000 0.267 34 G HA3 -0.272 3.707 3.960 0.031 0.000 0.267 34 G C 0.401 175.315 174.900 0.023 0.000 0.975 34 G CA 0.840 45.943 45.100 0.006 0.000 0.644 34 G HN 1.255 nan 8.290 nan 0.000 0.537 35 Q N 1.027 120.848 119.800 0.035 0.000 2.394 35 Q HA 0.552 4.910 4.340 0.031 0.000 0.248 35 Q C 1.103 177.163 176.000 0.099 0.000 0.992 35 Q CA 0.543 56.388 55.803 0.071 0.000 0.888 35 Q CB 0.457 29.252 28.738 0.095 0.000 1.257 35 Q HN 0.866 nan 8.270 nan 0.000 0.462 36 G N 1.977 110.853 108.800 0.125 0.000 2.432 36 G HA2 -0.016 3.962 3.960 0.031 0.000 0.239 36 G HA3 -0.016 3.962 3.960 0.031 0.000 0.239 36 G C 0.269 175.256 174.900 0.144 0.000 1.291 36 G CA 0.077 45.251 45.100 0.124 0.000 0.863 36 G HN 0.944 nan 8.290 nan 0.000 0.560 37 E N 1.686 121.943 120.200 0.095 0.000 2.077 37 E HA -0.159 4.210 4.350 0.031 0.000 0.193 37 E C 2.439 179.086 176.600 0.078 0.000 0.989 37 E CA 0.884 57.333 56.400 0.081 0.000 0.800 37 E CB 0.045 29.778 29.700 0.055 0.000 0.746 37 E HN 0.609 nan 8.360 nan 0.000 0.452 38 R N -0.763 119.785 120.500 0.080 0.000 2.081 38 R HA -0.163 4.196 4.340 0.031 0.000 0.235 38 R C 2.327 178.683 176.300 0.092 0.000 1.131 38 R CA 1.639 57.779 56.100 0.066 0.000 0.960 38 R CB -0.478 29.850 30.300 0.046 0.000 0.856 38 R HN 0.302 nan 8.270 nan 0.000 0.436 39 Y N 1.277 121.601 120.300 0.040 0.000 2.145 39 Y HA -0.170 4.396 4.550 0.027 0.000 0.286 39 Y C 1.827 177.762 175.900 0.058 0.000 1.145 39 Y CA 1.443 59.582 58.100 0.066 0.000 1.148 39 Y CB -0.316 38.199 38.460 0.092 0.000 0.981 39 Y HN -0.054 nan 8.280 nan 0.000 0.507 40 L N -0.635 120.583 121.223 -0.008 0.000 1.989 40 L HA -0.255 4.104 4.340 0.031 0.000 0.211 40 L C 2.489 179.297 176.870 -0.104 0.000 1.071 40 L CA 1.513 56.303 54.840 -0.084 0.000 0.749 40 L CB -0.905 41.182 42.059 0.047 0.000 0.890 40 L HN 0.355 nan 8.230 nan 0.000 0.431 41 L N 0.294 121.495 121.223 -0.036 0.000 2.042 41 L HA -0.252 4.107 4.340 0.031 0.000 0.210 41 L C 2.555 179.388 176.870 -0.062 0.000 1.076 41 L CA 1.885 56.710 54.840 -0.026 0.000 0.749 41 L CB -0.700 41.360 42.059 0.002 0.000 0.893 41 L HN 0.158 nan 8.230 nan 0.000 0.432 42 K N -1.259 119.087 120.400 -0.090 0.000 2.032 42 K HA -0.222 4.117 4.320 0.031 0.000 0.209 42 K C 2.067 178.583 176.600 -0.141 0.000 1.048 42 K CA 1.649 57.879 56.287 -0.095 0.000 0.927 42 K CB -0.091 32.363 32.500 -0.076 0.000 0.712 42 K HN 0.397 nan 8.250 nan 0.000 0.441 43 Q N 0.655 120.290 119.800 -0.274 0.000 2.170 43 Q HA -0.115 4.244 4.340 0.031 0.000 0.203 43 Q C 2.224 178.155 176.000 -0.116 0.000 0.976 43 Q CA 1.111 56.777 55.803 -0.228 0.000 0.858 43 Q CB -0.222 28.308 28.738 -0.346 0.000 0.907 43 Q HN 0.409 nan 8.270 nan 0.000 0.433 44 L N 0.787 121.950 121.223 -0.099 0.000 2.083 44 L HA -0.217 4.142 4.340 0.031 0.000 0.209 44 L C 2.491 179.343 176.870 -0.029 0.000 1.083 44 L CA 1.161 55.971 54.840 -0.049 0.000 0.752 44 L CB -0.394 41.650 42.059 -0.025 0.000 0.899 44 L HN 0.271 nan 8.230 nan 0.000 0.433 45 Q N -0.533 119.249 119.800 -0.030 0.000 2.096 45 Q HA -0.135 4.223 4.340 0.031 0.000 0.197 45 Q C 1.538 177.532 176.000 -0.011 0.000 0.964 45 Q CA 1.064 56.858 55.803 -0.015 0.000 0.838 45 Q CB -0.244 28.488 28.738 -0.011 0.000 0.906 45 Q HN 0.490 nan 8.270 nan 0.000 0.444 46 D N 1.311 121.701 120.400 -0.017 0.000 2.117 46 D HA -0.076 4.583 4.640 0.031 0.000 0.197 46 D C 2.026 178.325 176.300 -0.002 0.000 0.987 46 D CA 0.857 54.854 54.000 -0.004 0.000 0.829 46 D CB -0.115 40.684 40.800 -0.002 0.000 0.961 46 D HN 0.215 nan 8.370 nan 0.000 0.460 47 I N 0.692 121.256 120.570 -0.011 0.000 2.252 47 I HA -0.220 3.969 4.170 0.031 0.000 0.245 47 I C 2.454 178.571 176.117 -0.000 0.000 1.102 47 I CA 0.895 62.192 61.300 -0.004 0.000 1.385 47 I CB -0.117 37.877 38.000 -0.010 0.000 1.064 47 I HN -0.054 nan 8.210 nan 0.000 0.414 48 K N 1.452 121.850 120.400 -0.003 0.000 2.057 48 K HA -0.196 4.143 4.320 0.031 0.000 0.207 48 K C 2.202 178.804 176.600 0.004 0.000 1.049 48 K CA 1.569 57.857 56.287 0.001 0.000 0.931 48 K CB -0.115 32.386 32.500 0.001 0.000 0.714 48 K HN 0.272 nan 8.250 nan 0.000 0.440 49 A N 0.619 123.442 122.820 0.004 0.000 1.877 49 A HA -0.071 4.268 4.320 0.031 0.000 0.216 49 A C 2.358 179.947 177.584 0.008 0.000 1.186 49 A CA 1.932 53.972 52.037 0.006 0.000 0.620 49 A CB -1.148 17.857 19.000 0.008 0.000 0.822 49 A HN 0.557 nan 8.150 nan 0.000 0.443 50 G N -1.596 107.209 108.800 0.009 0.000 2.551 50 G HA2 0.100 4.079 3.960 0.031 0.000 0.216 50 G HA3 0.100 4.079 3.960 0.031 0.000 0.216 50 G C 1.327 176.232 174.900 0.009 0.000 1.137 50 G CA 1.038 46.144 45.100 0.010 0.000 0.798 50 G HN 0.488 nan 8.290 nan 0.000 0.536 51 S N -0.112 115.593 115.700 0.008 0.000 2.577 51 S HA 0.172 4.661 4.470 0.031 0.000 0.219 51 S C 0.859 175.463 174.600 0.007 0.000 0.962 51 S CA -0.236 57.969 58.200 0.008 0.000 0.921 51 S CB 0.409 63.614 63.200 0.008 0.000 0.789 51 S HN 0.265 nan 8.310 nan 0.000 0.497 52 T N 3.305 117.862 114.554 0.007 0.000 2.901 52 T HA 0.148 4.517 4.350 0.031 0.000 0.301 52 T C -1.578 173.126 174.700 0.006 0.000 1.012 52 T CA -1.603 60.501 62.100 0.006 0.000 1.135 52 T CB 0.658 69.529 68.868 0.006 0.000 0.936 52 T HN -0.031 nan 8.240 nan 0.000 0.539 53 P HA -0.128 nan 4.420 nan 0.000 0.222 53 P C 0.909 178.212 177.300 0.006 0.000 1.159 53 P CA 1.360 64.464 63.100 0.006 0.000 0.920 53 P CB 0.012 31.715 31.700 0.005 0.000 0.793 54 G N -1.941 106.862 108.800 0.006 0.000 3.814 54 G HA2 0.431 4.409 3.960 0.031 0.000 0.293 54 G HA3 0.431 4.409 3.960 0.031 0.000 0.293 54 G C 0.095 174.999 174.900 0.006 0.000 1.243 54 G CA 0.119 45.222 45.100 0.006 0.000 1.053 54 G HN 0.429 nan 8.290 nan 0.000 0.562 55 A N 1.716 124.540 122.820 0.007 0.000 2.462 55 A HA 0.556 4.895 4.320 0.031 0.000 0.243 55 A C -1.366 176.223 177.584 0.008 0.000 1.076 55 A CA -0.731 51.311 52.037 0.008 0.000 0.773 55 A CB 0.250 19.255 19.000 0.008 0.000 1.010 55 A HN 0.325 nan 8.150 nan 0.000 0.493 56 P HA 0.177 nan 4.420 nan 0.000 0.278 56 P C -0.403 176.903 177.300 0.011 0.000 1.238 56 P CA -0.517 62.589 63.100 0.009 0.000 0.794 56 P CB 0.678 32.384 31.700 0.009 0.000 0.955 57 E N 0.952 121.159 120.200 0.011 0.000 2.415 57 E HA 0.215 4.584 4.350 0.031 0.000 0.260 57 E C 0.811 177.419 176.600 0.014 0.000 1.016 57 E CA 0.500 56.907 56.400 0.012 0.000 0.924 57 E CB -0.676 29.030 29.700 0.011 0.000 0.961 57 E HN 0.802 nan 8.360 nan 0.000 0.459 58 G N 2.960 111.770 108.800 0.016 0.000 2.175 58 G HA2 -0.250 3.729 3.960 0.031 0.000 0.244 58 G HA3 -0.250 3.729 3.960 0.031 0.000 0.244 58 G C 0.073 174.987 174.900 0.022 0.000 0.982 58 G CA 0.080 45.192 45.100 0.020 0.000 0.641 58 G HN 0.520 nan 8.290 nan 0.000 0.527 59 V N 0.947 120.873 119.914 0.019 0.000 2.509 59 V HA 0.720 4.859 4.120 0.031 0.000 0.284 59 V C 1.632 177.738 176.094 0.020 0.000 1.047 59 V CA 0.692 63.004 62.300 0.019 0.000 0.952 59 V CB 0.644 32.476 31.823 0.015 0.000 0.988 59 V HN 1.967 nan 8.190 nan 0.000 0.469 60 G N 4.387 113.201 108.800 0.023 0.000 2.574 60 G HA2 -0.297 3.682 3.960 0.031 0.000 0.282 60 G HA3 -0.297 3.682 3.960 0.031 0.000 0.282 60 G C -0.021 174.894 174.900 0.025 0.000 1.257 60 G CA 0.664 45.778 45.100 0.023 0.000 0.956 60 G HN 1.014 nan 8.290 nan 0.000 0.560 61 R N 0.377 120.888 120.500 0.019 0.000 2.451 61 R HA 0.528 4.887 4.340 0.031 0.000 0.307 61 R C -0.192 176.116 176.300 0.012 0.000 0.965 61 R CA -0.696 55.414 56.100 0.016 0.000 0.865 61 R CB 0.983 31.294 30.300 0.018 0.000 1.174 61 R HN 0.594 nan 8.270 nan 0.000 0.455 62 K N 4.358 124.763 120.400 0.010 0.000 2.276 62 K HA 0.236 4.575 4.320 0.031 0.000 0.285 62 K C -1.268 175.340 176.600 0.014 0.000 1.062 62 K CA -0.377 55.916 56.287 0.011 0.000 0.918 62 K CB 1.225 33.730 32.500 0.009 0.000 1.055 62 K HN 0.350 nan 8.250 nan 0.000 0.477 63 V N 7.480 127.405 119.914 0.018 0.000 2.325 63 V HA 0.134 4.272 4.120 0.031 0.000 0.280 63 V C 1.031 177.137 176.094 0.019 0.000 1.016 63 V CA -0.518 61.798 62.300 0.026 0.000 0.818 63 V CB 1.260 33.102 31.823 0.032 0.000 1.019 63 V HN 0.875 nan 8.190 nan 0.000 0.434 64 L N 2.400 123.636 121.223 0.021 0.000 2.275 64 L HA -0.064 4.295 4.340 0.031 0.000 0.215 64 L C 1.830 178.708 176.870 0.014 0.000 1.119 64 L CA 1.075 55.925 54.840 0.017 0.000 0.790 64 L CB -0.025 42.046 42.059 0.020 0.000 0.919 64 L HN 0.635 nan 8.230 nan 0.000 0.443 65 E N -0.632 119.576 120.200 0.013 0.000 2.511 65 E HA -0.016 4.352 4.350 0.031 0.000 0.196 65 E C 1.250 177.830 176.600 -0.033 0.000 1.066 65 E CA 0.619 57.013 56.400 -0.010 0.000 0.871 65 E CB 0.190 29.874 29.700 -0.026 0.000 0.863 65 E HN 0.430 nan 8.360 nan 0.000 0.520 66 M N -0.373 119.219 119.600 -0.013 0.000 2.511 66 M HA 0.128 4.627 4.480 0.031 0.000 0.387 66 M C -0.221 176.079 176.300 -0.000 0.000 1.112 66 M CA -0.073 55.222 55.300 -0.009 0.000 0.921 66 M CB 1.024 33.624 32.600 -0.000 0.000 1.501 66 M HN -0.212 nan 8.290 nan 0.000 0.538 67 T N 1.593 116.148 114.554 0.002 0.000 2.849 67 T HA 0.076 4.445 4.350 0.031 0.000 0.289 67 T C 1.324 176.026 174.700 0.004 0.000 1.010 67 T CA 1.674 63.777 62.100 0.004 0.000 1.161 67 T CB 0.367 69.238 68.868 0.005 0.000 0.989 67 T HN 0.791 nan 8.240 nan 0.000 0.523 68 G N 3.434 112.237 108.800 0.005 0.000 2.200 68 G HA2 -0.388 3.590 3.960 0.031 0.000 0.268 68 G HA3 -0.388 3.590 3.960 0.031 0.000 0.268 68 G C 0.831 175.734 174.900 0.005 0.000 0.986 68 G CA 0.836 45.938 45.100 0.005 0.000 0.677 68 G HN 0.758 nan 8.290 nan 0.000 0.532 69 M N -0.784 118.819 119.600 0.006 0.000 2.349 69 M HA 0.278 4.777 4.480 0.031 0.000 0.266 69 M C 2.004 178.311 176.300 0.011 0.000 1.076 69 M CA 1.418 56.723 55.300 0.008 0.000 1.126 69 M CB 0.026 32.630 32.600 0.008 0.000 1.392 69 M HN 0.311 nan 8.290 nan 0.000 0.440 70 L N -1.012 120.217 121.223 0.010 0.000 2.640 70 L HA 0.049 4.408 4.340 0.031 0.000 0.230 70 L C 1.149 178.024 176.870 0.008 0.000 1.123 70 L CA -0.350 54.496 54.840 0.011 0.000 0.900 70 L CB -0.412 41.653 42.059 0.010 0.000 1.146 70 L HN 0.097 nan 8.230 nan 0.000 0.484 71 D N 1.403 121.807 120.400 0.006 0.000 2.182 71 D HA -0.131 4.528 4.640 0.031 0.000 0.201 71 D C -0.394 175.909 176.300 0.004 0.000 0.986 71 D CA 1.396 55.399 54.000 0.005 0.000 0.847 71 D CB -0.786 40.017 40.800 0.004 0.000 0.942 71 D HN 0.366 nan 8.370 nan 0.000 0.467 72 P HA 0.090 nan 4.420 nan 0.000 0.261 72 P C 0.210 177.512 177.300 0.002 0.000 1.268 72 P CA 0.122 63.223 63.100 0.002 0.000 0.833 72 P CB 0.393 32.094 31.700 0.002 0.000 1.231 73 L N 0.898 122.123 121.223 0.004 0.000 2.326 73 L HA 0.252 4.611 4.340 0.031 0.000 0.278 73 L C 1.213 178.085 176.870 0.003 0.000 1.092 73 L CA -0.589 54.253 54.840 0.004 0.000 0.810 73 L CB 0.958 43.023 42.059 0.009 0.000 1.153 73 L HN -0.042 nan 8.230 nan 0.000 0.439 74 S N -0.112 115.589 115.700 0.002 0.000 2.681 74 S HA 0.201 4.689 4.470 0.031 0.000 0.270 74 S C 0.397 174.999 174.600 0.003 0.000 1.209 74 S CA -0.679 57.522 58.200 0.002 0.000 0.988 74 S CB 1.199 64.399 63.200 -0.000 0.000 1.006 74 S HN 0.654 nan 8.310 nan 0.000 0.558 75 D N 0.177 120.579 120.400 0.003 0.000 2.219 75 D HA -0.063 4.596 4.640 0.031 0.000 0.205 75 D C 1.832 178.135 176.300 0.005 0.000 0.970 75 D CA 1.015 55.017 54.000 0.004 0.000 0.851 75 D CB -0.137 40.665 40.800 0.003 0.000 0.943 75 D HN 0.604 nan 8.370 nan 0.000 0.488 76 Q N 0.738 120.539 119.800 0.003 0.000 2.123 76 Q HA -0.134 4.225 4.340 0.031 0.000 0.199 76 Q C 1.134 177.136 176.000 0.003 0.000 0.966 76 Q CA 1.329 57.133 55.803 0.002 0.000 0.845 76 Q CB -0.028 28.709 28.738 -0.001 0.000 0.907 76 Q HN 0.134 nan 8.270 nan 0.000 0.439 77 D N -0.044 120.357 120.400 0.001 0.000 2.104 77 D HA -0.160 4.499 4.640 0.031 0.000 0.194 77 D C 1.870 178.177 176.300 0.012 0.000 0.994 77 D CA 1.301 55.302 54.000 0.001 0.000 0.830 77 D CB -0.205 40.595 40.800 -0.000 0.000 0.959 77 D HN 0.320 nan 8.370 nan 0.000 0.452 78 L N 0.940 122.173 121.223 0.017 0.000 2.079 78 L HA -0.165 4.194 4.340 0.031 0.000 0.210 78 L C 2.361 179.251 176.870 0.034 0.000 1.081 78 L CA 1.133 55.990 54.840 0.028 0.000 0.752 78 L CB -0.471 41.599 42.059 0.018 0.000 0.896 78 L HN 0.047 nan 8.230 nan 0.000 0.433 79 E N 0.188 120.402 120.200 0.023 0.000 2.077 79 E HA -0.205 4.164 4.350 0.031 0.000 0.193 79 E C 1.722 178.340 176.600 0.031 0.000 0.989 79 E CA 1.314 57.729 56.400 0.025 0.000 0.800 79 E CB -0.086 29.623 29.700 0.015 0.000 0.746 79 E HN 0.542 nan 8.360 nan 0.000 0.452 80 D N 0.774 121.186 120.400 0.020 0.000 2.144 80 D HA -0.111 4.548 4.640 0.031 0.000 0.200 80 D C 2.051 178.371 176.300 0.034 0.000 0.978 80 D CA 0.735 54.744 54.000 0.016 0.000 0.833 80 D CB -0.186 40.608 40.800 -0.010 0.000 0.961 80 D HN 0.207 nan 8.370 nan 0.000 0.470 81 I N 1.317 121.913 120.570 0.042 0.000 2.226 81 I HA -0.240 3.949 4.170 0.031 0.000 0.245 81 I C 2.500 178.708 176.117 0.152 0.000 1.100 81 I CA 0.994 62.340 61.300 0.076 0.000 1.374 81 I CB -0.166 37.908 38.000 0.122 0.000 1.057 81 I HN -0.076 nan 8.210 nan 0.000 0.413 82 A N 0.590 123.495 122.820 0.141 0.000 1.930 82 A HA -0.103 4.236 4.320 0.031 0.000 0.217 82 A C 2.503 180.152 177.584 0.108 0.000 1.175 82 A CA 1.664 53.789 52.037 0.148 0.000 0.627 82 A CB -0.713 18.339 19.000 0.086 0.000 0.815 82 A HN 0.426 nan 8.150 nan 0.000 0.443 83 A N -1.592 121.273 122.820 0.074 0.000 1.969 83 A HA -0.029 4.310 4.320 0.031 0.000 0.218 83 A C 2.083 179.695 177.584 0.047 0.000 1.169 83 A CA 1.559 53.628 52.037 0.053 0.000 0.635 83 A CB -0.672 18.354 19.000 0.044 0.000 0.810 83 A HN 0.704 nan 8.150 nan 0.000 0.445 84 Y N -0.360 119.881 120.300 -0.098 0.000 2.133 84 Y HA -0.143 4.425 4.550 0.031 0.000 0.287 84 Y C 1.842 177.623 175.900 -0.198 0.000 1.134 84 Y CA 1.475 59.449 58.100 -0.211 0.000 1.133 84 Y CB -0.698 37.526 38.460 -0.395 0.000 0.987 84 Y HN 0.258 nan 8.280 nan 0.000 0.502 85 F N -0.250 119.480 119.950 -0.367 0.000 2.113 85 F HA -0.140 4.407 4.527 0.033 0.000 0.297 85 F C 3.060 178.711 175.800 -0.249 0.000 1.103 85 F CA 1.724 59.478 58.000 -0.410 0.000 1.248 85 F CB -1.419 37.454 39.000 -0.213 0.000 0.999 85 F HN 0.108 nan 8.300 nan 0.000 0.475 86 S N -0.213 115.522 115.700 0.059 0.000 2.402 86 S HA -0.194 4.294 4.470 0.031 0.000 0.233 86 S C 2.049 176.643 174.600 -0.011 0.000 1.030 86 S CA 1.712 59.933 58.200 0.036 0.000 1.003 86 S CB -0.612 62.620 63.200 0.053 0.000 0.813 86 S HN 0.428 nan 8.310 nan 0.000 0.477 87 S N -0.036 115.628 115.700 -0.059 0.000 2.558 87 S HA 0.229 4.718 4.470 0.031 0.000 0.217 87 S C 0.555 175.110 174.600 -0.075 0.000 0.975 87 S CA -0.376 57.793 58.200 -0.051 0.000 0.912 87 S CB -0.116 63.069 63.200 -0.026 0.000 0.776 87 S HN 0.390 nan 8.310 nan 0.000 0.526 88 Q N 1.946 121.670 119.800 -0.127 0.000 2.354 88 Q HA 0.384 4.742 4.340 0.031 0.000 0.244 88 Q C -0.408 175.567 176.000 -0.042 0.000 0.969 88 Q CA 0.115 55.855 55.803 -0.105 0.000 0.885 88 Q CB 0.688 29.339 28.738 -0.145 0.000 1.241 88 Q HN 0.332 nan 8.270 nan 0.000 0.461 89 K N 0.490 120.876 120.400 -0.024 0.000 2.234 89 K HA 0.394 4.733 4.320 0.031 0.000 0.282 89 K C 0.130 176.723 176.600 -0.012 0.000 1.039 89 K CA -0.261 56.019 56.287 -0.011 0.000 0.928 89 K CB 0.943 33.441 32.500 -0.004 0.000 1.039 89 K HN 0.733 nan 8.250 nan 0.000 0.470 90 G N 1.334 110.126 108.800 -0.014 0.000 2.467 90 G HA2 0.113 4.092 3.960 0.031 0.000 0.257 90 G HA3 0.113 4.092 3.960 0.031 0.000 0.257 90 G C -0.228 174.654 174.900 -0.029 0.000 1.227 90 G CA -0.520 44.565 45.100 -0.025 0.000 0.835 90 G HN 0.608 nan 8.290 nan 0.000 0.556 91 S N -0.205 115.470 115.700 -0.041 0.000 2.610 91 S HA 0.538 5.026 4.470 0.031 0.000 0.273 91 S C -0.039 174.521 174.600 -0.067 0.000 1.274 91 S CA -0.800 57.373 58.200 -0.044 0.000 1.023 91 S CB 1.933 65.113 63.200 -0.032 0.000 0.962 91 S HN 0.693 nan 8.310 nan 0.000 0.523 92 V N 1.728 121.596 119.914 -0.077 0.000 2.713 92 V HA 0.770 4.909 4.120 0.031 0.000 0.307 92 V C 0.753 176.799 176.094 -0.079 0.000 1.052 92 V CA 0.145 62.380 62.300 -0.109 0.000 0.967 92 V CB 1.389 33.087 31.823 -0.209 0.000 1.019 92 V HN 1.190 nan 8.190 nan 0.000 0.459 93 G N 3.296 112.057 108.800 -0.064 0.000 2.828 93 G HA2 0.457 4.435 3.960 0.031 0.000 0.244 93 G HA3 0.457 4.435 3.960 0.031 0.000 0.244 93 G C -1.759 173.172 174.900 0.051 0.000 1.365 93 G CA -0.468 44.638 45.100 0.010 0.000 1.041 93 G HN 0.732 nan 8.290 nan 0.000 0.560 94 Y N 0.096 120.369 120.300 -0.044 0.000 2.393 94 Y HA 0.647 5.216 4.550 0.032 0.000 0.341 94 Y C -0.058 175.828 175.900 -0.024 0.000 0.988 94 Y CA -1.250 56.826 58.100 -0.040 0.000 1.078 94 Y CB 1.656 40.102 38.460 -0.023 0.000 1.203 94 Y HN 0.641 nan 8.280 nan 0.000 0.453 95 A N 4.770 127.210 122.820 -0.633 0.000 2.288 95 A HA 0.348 4.687 4.320 0.031 0.000 0.320 95 A C -1.070 175.961 177.584 -0.923 0.000 1.217 95 A CA -0.713 51.005 52.037 -0.531 0.000 0.840 95 A CB 0.291 19.118 19.000 -0.288 0.000 1.179 95 A HN 0.773 nan 8.150 nan 0.000 0.504 96 D N 3.397 123.482 120.400 -0.526 0.000 2.358 96 D HA 0.269 4.928 4.640 0.031 0.000 0.258 96 D C -1.601 174.593 176.300 -0.177 0.000 1.223 96 D CA -1.557 52.255 54.000 -0.314 0.000 0.886 96 D CB 1.102 41.868 40.800 -0.056 0.000 1.120 96 D HN 0.164 nan 8.370 nan 0.000 0.482 97 P HA -0.163 nan 4.420 nan 0.000 0.217 97 P C 0.901 178.192 177.300 -0.015 0.000 1.148 97 P CA 1.489 64.564 63.100 -0.042 0.000 0.828 97 P CB 0.164 31.870 31.700 0.010 0.000 0.783 98 A N -1.228 121.590 122.820 -0.003 0.000 1.940 98 A HA -0.156 4.183 4.320 0.031 0.000 0.219 98 A C 2.102 179.683 177.584 -0.004 0.000 1.176 98 A CA 1.569 53.609 52.037 0.004 0.000 0.631 98 A CB -1.345 17.665 19.000 0.016 0.000 0.814 98 A HN 0.179 nan 8.150 nan 0.000 0.446 99 L N -2.064 119.153 121.223 -0.010 0.000 2.425 99 L HA 0.150 4.509 4.340 0.031 0.000 0.215 99 L C 2.884 179.751 176.870 -0.006 0.000 1.065 99 L CA 0.604 55.441 54.840 -0.006 0.000 0.842 99 L CB -0.321 41.739 42.059 0.001 0.000 1.033 99 L HN 0.343 nan 8.230 nan 0.000 0.474 100 A N 0.610 123.430 122.820 0.001 0.000 1.927 100 A HA -0.321 4.018 4.320 0.031 0.000 0.220 100 A C 2.223 179.786 177.584 -0.034 0.000 1.185 100 A CA 2.280 54.350 52.037 0.055 0.000 0.639 100 A CB -0.427 18.613 19.000 0.068 0.000 0.820 100 A HN 0.199 nan 8.150 nan 0.000 0.451 101 K N -0.328 120.046 120.400 -0.043 0.000 2.063 101 K HA -0.182 4.157 4.320 0.031 0.000 0.208 101 K C 2.220 178.755 176.600 -0.108 0.000 1.048 101 K CA 2.048 58.291 56.287 -0.074 0.000 0.928 101 K CB -0.312 32.165 32.500 -0.039 0.000 0.713 101 K HN 0.678 nan 8.250 nan 0.000 0.442 102 Q N -1.251 118.502 119.800 -0.079 0.000 2.245 102 Q HA -0.033 4.326 4.340 0.031 0.000 0.201 102 Q C 1.780 177.717 176.000 -0.105 0.000 0.955 102 Q CA 1.275 57.033 55.803 -0.075 0.000 0.870 102 Q CB -0.076 28.639 28.738 -0.039 0.000 0.945 102 Q HN 0.411 nan 8.270 nan 0.000 0.461 103 G N 0.929 109.652 108.800 -0.128 0.000 2.404 103 G HA2 -0.299 3.680 3.960 0.031 0.000 0.215 103 G HA3 -0.299 3.680 3.960 0.031 0.000 0.215 103 G C 1.191 175.814 174.900 -0.462 0.000 1.174 103 G CA 0.785 45.800 45.100 -0.142 0.000 0.780 103 G HN 0.511 nan 8.290 nan 0.000 0.537 104 E N 0.575 120.219 120.200 -0.926 0.000 2.058 104 E HA -0.179 4.189 4.350 0.031 0.000 0.194 104 E C 2.386 178.762 176.600 -0.374 0.000 0.997 104 E CA 1.281 56.995 56.400 -1.142 0.000 0.801 104 E CB -0.112 29.081 29.700 -0.845 0.000 0.746 104 E HN 0.396 nan 8.360 nan 0.000 0.450 105 K N 0.180 120.442 120.400 -0.230 0.000 2.044 105 K HA -0.171 4.168 4.320 0.031 0.000 0.210 105 K C 2.320 178.879 176.600 -0.068 0.000 1.049 105 K CA 1.624 57.845 56.287 -0.110 0.000 0.927 105 K CB -0.233 32.217 32.500 -0.083 0.000 0.713 105 K HN 0.223 nan 8.250 nan 0.000 0.443 106 L N -0.324 120.864 121.223 -0.059 0.000 2.093 106 L HA -0.147 4.212 4.340 0.031 0.000 0.208 106 L C 2.373 179.252 176.870 0.015 0.000 1.085 106 L CA 0.863 55.692 54.840 -0.017 0.000 0.755 106 L CB -0.337 41.724 42.059 0.003 0.000 0.904 106 L HN 0.099 nan 8.230 nan 0.000 0.435 107 F N 0.793 120.680 119.950 -0.106 0.000 2.146 107 F HA -0.155 4.391 4.527 0.032 0.000 0.298 107 F C 2.655 178.448 175.800 -0.013 0.000 1.096 107 F CA 1.512 59.496 58.000 -0.025 0.000 1.275 107 F CB -0.018 39.011 39.000 0.048 0.000 1.008 107 F HN -0.129 nan 8.300 nan 0.000 0.480 108 R N -1.080 119.474 120.500 0.090 0.000 2.173 108 R HA 0.137 4.496 4.340 0.031 0.000 0.208 108 R C 2.111 178.390 176.300 -0.036 0.000 1.035 108 R CA 0.946 57.065 56.100 0.031 0.000 1.004 108 R CB -0.507 29.833 30.300 0.066 0.000 0.917 108 R HN 0.386 nan 8.270 nan 0.000 0.462 109 G N -0.207 108.568 108.800 -0.043 0.000 2.848 109 G HA2 0.324 4.303 3.960 0.031 0.000 0.213 109 G HA3 0.324 4.303 3.960 0.031 0.000 0.213 109 G C 0.668 175.533 174.900 -0.058 0.000 1.101 109 G CA 0.337 45.408 45.100 -0.047 0.000 0.778 109 G HN 0.485 nan 8.290 nan 0.000 0.536 110 G N 0.738 109.497 108.800 -0.068 0.000 2.564 110 G HA2 -0.269 3.709 3.960 0.031 0.000 0.273 110 G HA3 -0.269 3.709 3.960 0.031 0.000 0.273 110 G C -0.172 174.700 174.900 -0.047 0.000 1.242 110 G CA 0.172 45.232 45.100 -0.067 0.000 0.951 110 G HN 0.532 nan 8.290 nan 0.000 0.564 111 K N 0.430 120.804 120.400 -0.044 0.000 2.753 111 K HA 0.453 4.792 4.320 0.031 0.000 0.185 111 K C 1.600 178.180 176.600 -0.034 0.000 1.071 111 K CA -0.537 55.730 56.287 -0.034 0.000 0.999 111 K CB 0.660 33.143 32.500 -0.029 0.000 1.244 111 K HN 0.386 nan 8.250 nan 0.000 0.594 112 L N 1.239 122.442 121.223 -0.033 0.000 2.051 112 L HA -0.331 4.028 4.340 0.031 0.000 0.214 112 L C 2.042 178.896 176.870 -0.026 0.000 1.076 112 L CA 1.762 56.583 54.840 -0.031 0.000 0.758 112 L CB -0.470 41.572 42.059 -0.028 0.000 0.890 112 L HN 0.674 nan 8.230 nan 0.000 0.433 113 D N -0.829 119.557 120.400 -0.023 0.000 2.218 113 D HA -0.247 4.412 4.640 0.031 0.000 0.204 113 D C 1.893 178.182 176.300 -0.019 0.000 0.976 113 D CA 1.041 55.030 54.000 -0.019 0.000 0.853 113 D CB -0.152 40.638 40.800 -0.017 0.000 0.939 113 D HN 0.330 nan 8.370 nan 0.000 0.481 114 Q N -0.320 119.467 119.800 -0.022 0.000 2.384 114 Q HA 0.251 4.610 4.340 0.031 0.000 0.207 114 Q C 1.145 177.130 176.000 -0.025 0.000 0.904 114 Q CA 0.772 56.563 55.803 -0.021 0.000 0.933 114 Q CB 0.345 29.071 28.738 -0.021 0.000 1.077 114 Q HN 0.455 nan 8.270 nan 0.000 0.522 115 G N 1.059 109.842 108.800 -0.029 0.000 2.198 115 G HA2 -0.307 3.671 3.960 0.031 0.000 0.257 115 G HA3 -0.307 3.671 3.960 0.031 0.000 0.257 115 G C -0.118 174.757 174.900 -0.041 0.000 1.042 115 G CA 0.555 45.635 45.100 -0.033 0.000 0.791 115 G HN 0.326 nan 8.290 nan 0.000 0.502 116 M N 1.620 121.194 119.600 -0.044 0.000 2.129 116 M HA 0.458 4.956 4.480 0.031 0.000 0.348 116 M C -2.015 174.244 176.300 -0.067 0.000 1.116 116 M CA -2.310 52.958 55.300 -0.055 0.000 1.022 116 M CB 1.744 34.316 32.600 -0.047 0.000 1.599 116 M HN 0.062 nan 8.290 nan 0.000 0.449 117 P HA 0.239 nan 4.420 nan 0.000 0.274 117 P C -0.963 176.263 177.300 -0.122 0.000 1.246 117 P CA -0.309 62.731 63.100 -0.099 0.000 0.795 117 P CB 0.588 32.220 31.700 -0.114 0.000 1.006 118 A N 0.770 123.508 122.820 -0.137 0.000 2.327 118 A HA 0.167 4.506 4.320 0.031 0.000 0.255 118 A C 1.451 178.871 177.584 -0.274 0.000 1.099 118 A CA -0.206 51.718 52.037 -0.189 0.000 0.801 118 A CB -0.690 18.211 19.000 -0.166 0.000 1.062 118 A HN 0.681 nan 8.150 nan 0.000 0.496 119 C N -0.888 118.124 119.300 -0.479 0.000 2.634 119 C HA 0.065 4.544 4.460 0.031 0.000 0.268 119 C C 2.647 177.319 174.990 -0.531 0.000 1.322 119 C CA 0.714 59.400 59.018 -0.554 0.000 1.737 119 C CB -1.628 25.559 27.740 -0.922 0.000 1.976 119 C HN 0.967 nan 8.230 nan 0.000 0.547 120 T N -0.118 114.125 114.554 -0.518 0.000 2.881 120 T HA -0.049 4.320 4.350 0.031 0.000 0.270 120 T C 1.972 176.609 174.700 -0.104 0.000 1.068 120 T CA 1.788 63.761 62.100 -0.212 0.000 1.131 120 T CB -0.653 68.170 68.868 -0.076 0.000 0.871 120 T HN 0.501 nan 8.240 nan 0.000 0.479 121 G N 0.380 109.092 108.800 -0.146 0.000 2.418 121 G HA2 -0.183 3.796 3.960 0.031 0.000 0.217 121 G HA3 -0.183 3.796 3.960 0.031 0.000 0.217 121 G C 1.689 176.516 174.900 -0.122 0.000 1.158 121 G CA 1.106 46.140 45.100 -0.111 0.000 0.771 121 G HN 0.656 nan 8.290 nan 0.000 0.545 122 C N -1.074 118.057 119.300 -0.282 0.000 2.700 122 C HA 0.323 4.802 4.460 0.031 0.000 0.297 122 C C 1.791 176.573 174.990 -0.347 0.000 1.293 122 C CA -0.178 58.550 59.018 -0.484 0.000 1.756 122 C CB -0.521 26.518 27.740 -1.169 0.000 2.210 122 C HN 0.472 nan 8.230 nan 0.000 0.553 123 H N 0.883 119.917 119.070 -0.059 0.000 2.594 123 H HA 0.481 5.053 4.556 0.028 0.000 0.279 123 H C 1.058 176.469 175.328 0.139 0.000 1.042 123 H CA 0.949 57.034 56.048 0.062 0.000 1.177 123 H CB -0.052 29.756 29.762 0.077 0.000 1.524 123 H HN 0.441 nan 8.280 nan 0.000 0.537 124 A N 1.677 124.602 122.820 0.176 0.000 2.436 124 A HA -0.156 4.183 4.320 0.031 0.000 0.686 124 A C -1.351 176.384 177.584 0.253 0.000 0.139 124 A CA -0.072 52.065 52.037 0.167 0.000 0.026 124 A CB -0.992 18.094 19.000 0.143 0.000 3.974 124 A HN 0.196 nan 8.150 nan 0.000 0.548 125 P HA -0.229 nan 4.420 nan 0.000 0.218 125 P C 0.727 178.179 177.300 0.254 0.000 1.154 125 P CA 2.233 65.477 63.100 0.241 0.000 0.872 125 P CB -0.361 31.415 31.700 0.127 0.000 0.790 126 N N -1.546 117.236 118.700 0.137 0.000 2.321 126 N HA 0.129 4.888 4.740 0.031 0.000 0.242 126 N C 1.065 176.584 175.510 0.015 0.000 1.141 126 N CA 0.169 53.229 53.050 0.018 0.000 0.864 126 N CB -0.796 37.672 38.487 -0.030 0.000 1.100 126 N HN 0.170 nan 8.380 nan 0.000 0.510 127 G N 0.557 109.450 108.800 0.154 0.000 2.233 127 G HA2 -0.342 3.636 3.960 0.031 0.000 0.270 127 G HA3 -0.342 3.636 3.960 0.031 0.000 0.270 127 G C 0.753 175.722 174.900 0.115 0.000 1.011 127 G CA 0.772 45.975 45.100 0.171 0.000 0.762 127 G HN 0.722 nan 8.290 nan 0.000 0.511 128 V N -2.327 117.651 119.914 0.106 0.000 3.461 128 V HA 0.522 4.661 4.120 0.031 0.000 0.267 128 V C 1.792 177.948 176.094 0.103 0.000 1.186 128 V CA 0.822 63.169 62.300 0.079 0.000 1.154 128 V CB -0.820 31.037 31.823 0.056 0.000 0.802 128 V HN 2.307 nan 8.190 nan 0.000 0.474 129 G N 0.924 109.822 108.800 0.164 0.000 2.750 129 G HA2 -0.309 3.669 3.960 0.031 0.000 0.228 129 G HA3 -0.309 3.669 3.960 0.031 0.000 0.228 129 G C -0.340 174.642 174.900 0.137 0.000 1.367 129 G CA 0.132 45.345 45.100 0.189 0.000 0.871 129 G HN 0.953 nan 8.290 nan 0.000 0.560 130 N N -0.172 118.605 118.700 0.128 0.000 2.617 130 N HA 0.386 5.145 4.740 0.031 0.000 0.263 130 N C 0.487 175.956 175.510 -0.068 0.000 1.074 130 N CA -0.145 52.916 53.050 0.019 0.000 0.841 130 N CB 0.736 39.231 38.487 0.013 0.000 1.221 130 N HN 0.396 nan 8.380 nan 0.000 0.529 131 D N 2.860 123.244 120.400 -0.025 0.000 2.092 131 D HA -0.183 4.476 4.640 0.031 0.000 0.193 131 D C 1.882 178.145 176.300 -0.063 0.000 0.994 131 D CA 1.296 55.287 54.000 -0.014 0.000 0.828 131 D CB 0.140 40.945 40.800 0.009 0.000 0.963 131 D HN 0.542 nan 8.370 nan 0.000 0.450 132 L N 0.230 121.400 121.223 -0.088 0.000 2.131 132 L HA -0.082 4.277 4.340 0.031 0.000 0.210 132 L C 2.298 179.059 176.870 -0.182 0.000 1.092 132 L CA 1.175 55.953 54.840 -0.102 0.000 0.759 132 L CB -0.468 41.542 42.059 -0.082 0.000 0.903 132 L HN 0.029 nan 8.230 nan 0.000 0.435 133 A N -0.592 122.026 122.820 -0.337 0.000 2.132 133 A HA 0.283 4.621 4.320 0.031 0.000 0.213 133 A C 1.742 178.964 177.584 -0.602 0.000 1.154 133 A CA 0.806 52.480 52.037 -0.606 0.000 0.753 133 A CB -0.202 18.114 19.000 -1.139 0.000 0.826 133 A HN 0.510 nan 8.150 nan 0.000 0.469 134 G N -1.633 106.962 108.800 -0.342 0.000 2.132 134 G HA2 -0.191 3.788 3.960 0.031 0.000 0.228 134 G HA3 -0.191 3.788 3.960 0.031 0.000 0.228 134 G C -0.287 174.687 174.900 0.124 0.000 1.000 134 G CA -0.006 45.064 45.100 -0.049 0.000 0.693 134 G HN 0.271 nan 8.290 nan 0.000 0.515 135 F N 2.148 122.102 119.950 0.006 0.000 2.404 135 F HA 0.415 4.963 4.527 0.034 0.000 0.358 135 F C -1.145 174.611 175.800 -0.073 0.000 1.120 135 F CA -3.558 54.394 58.000 -0.080 0.000 1.144 135 F CB 0.895 39.776 39.000 -0.197 0.000 1.133 135 F HN -0.069 nan 8.300 nan 0.000 0.495 136 P HA -0.045 nan 4.420 nan 0.000 0.265 136 P C -0.318 176.988 177.300 0.011 0.000 1.193 136 P CA -0.273 62.620 63.100 -0.344 0.000 0.765 136 P CB 0.850 31.955 31.700 -0.992 0.000 0.823 137 K N 3.083 123.473 120.400 -0.017 0.000 2.401 137 K HA 0.108 4.447 4.320 0.031 0.000 0.278 137 K C 0.543 177.142 176.600 -0.001 0.000 1.018 137 K CA 0.050 56.360 56.287 0.037 0.000 0.981 137 K CB 0.034 32.551 32.500 0.028 0.000 0.933 137 K HN 0.429 nan 8.250 nan 0.000 0.477 138 L N 2.930 124.158 121.223 0.009 0.000 2.653 138 L HA 0.253 4.611 4.340 0.031 0.000 0.230 138 L C 1.161 178.002 176.870 -0.048 0.000 1.055 138 L CA -0.155 54.665 54.840 -0.034 0.000 0.880 138 L CB 0.184 42.195 42.059 -0.080 0.000 1.195 138 L HN 0.875 nan 8.230 nan 0.000 0.492 139 G N -0.143 108.621 108.800 -0.059 0.000 2.305 139 G HA2 0.307 4.286 3.960 0.031 0.000 0.243 139 G HA3 0.307 4.286 3.960 0.031 0.000 0.243 139 G C 1.124 175.975 174.900 -0.082 0.000 1.288 139 G CA 0.576 45.613 45.100 -0.104 0.000 0.901 139 G HN 0.472 nan 8.290 nan 0.000 0.516 140 G N 0.753 109.491 108.800 -0.104 0.000 2.179 140 G HA2 -0.263 3.716 3.960 0.031 0.000 0.260 140 G HA3 -0.263 3.716 3.960 0.031 0.000 0.260 140 G C 0.572 175.400 174.900 -0.120 0.000 0.977 140 G CA 0.824 45.864 45.100 -0.099 0.000 0.641 140 G HN 1.025 nan 8.290 nan 0.000 0.533 141 Q N 1.181 120.930 119.800 -0.086 0.000 2.394 141 Q HA 0.430 4.789 4.340 0.031 0.000 0.248 141 Q C 0.552 176.541 176.000 -0.017 0.000 0.992 141 Q CA -0.387 55.374 55.803 -0.071 0.000 0.888 141 Q CB 0.274 29.045 28.738 0.056 0.000 1.257 141 Q HN 0.451 nan 8.270 nan 0.000 0.462 142 H N 2.314 121.435 119.070 0.084 0.000 2.964 142 H HA 0.050 4.624 4.556 0.030 0.000 0.328 142 H C 0.579 175.973 175.328 0.110 0.000 1.030 142 H CA 0.617 56.716 56.048 0.084 0.000 1.445 142 H CB 0.980 30.794 29.762 0.088 0.000 1.449 142 H HN 0.838 nan 8.280 nan 0.000 0.581 143 A N 4.069 127.008 122.820 0.198 0.000 1.902 143 A HA -0.156 4.183 4.320 0.031 0.000 0.217 143 A C 2.411 180.059 177.584 0.105 0.000 1.181 143 A CA 1.683 53.790 52.037 0.117 0.000 0.623 143 A CB -0.628 18.418 19.000 0.075 0.000 0.818 143 A HN 0.778 nan 8.150 nan 0.000 0.443 144 A N -1.645 121.239 122.820 0.106 0.000 1.972 144 A HA -0.094 4.245 4.320 0.031 0.000 0.219 144 A C 2.120 179.764 177.584 0.100 0.000 1.169 144 A CA 1.675 53.752 52.037 0.067 0.000 0.635 144 A CB -0.698 18.316 19.000 0.023 0.000 0.810 144 A HN 0.775 nan 8.150 nan 0.000 0.446 145 Y N 0.918 121.263 120.300 0.075 0.000 2.184 145 Y HA -0.117 4.455 4.550 0.037 0.000 0.290 145 Y C 2.587 178.527 175.900 0.066 0.000 1.129 145 Y CA 2.192 60.343 58.100 0.084 0.000 1.144 145 Y CB -0.666 37.879 38.460 0.141 0.000 0.995 145 Y HN 0.274 nan 8.280 nan 0.000 0.513 146 T N 0.996 115.561 114.554 0.019 0.000 2.720 146 T HA -0.213 4.156 4.350 0.031 0.000 0.268 146 T C 2.119 176.767 174.700 -0.086 0.000 1.037 146 T CA 1.540 63.603 62.100 -0.061 0.000 1.144 146 T CB -0.821 68.081 68.868 0.057 0.000 0.864 146 T HN 0.499 nan 8.240 nan 0.000 0.444 147 A N 1.615 124.414 122.820 -0.035 0.000 1.908 147 A HA -0.154 4.185 4.320 0.031 0.000 0.218 147 A C 2.229 179.772 177.584 -0.069 0.000 1.181 147 A CA 2.061 54.082 52.037 -0.026 0.000 0.627 147 A CB -0.579 18.420 19.000 -0.003 0.000 0.818 147 A HN 0.497 nan 8.150 nan 0.000 0.445 148 K N -1.017 119.312 120.400 -0.118 0.000 2.057 148 K HA -0.207 4.132 4.320 0.031 0.000 0.207 148 K C 2.197 178.667 176.600 -0.217 0.000 1.049 148 K CA 1.530 57.730 56.287 -0.146 0.000 0.931 148 K CB -0.133 32.283 32.500 -0.140 0.000 0.714 148 K HN 0.405 nan 8.250 nan 0.000 0.440 149 Q N 0.816 120.412 119.800 -0.340 0.000 2.050 149 Q HA -0.131 4.228 4.340 0.031 0.000 0.202 149 Q C 2.300 178.183 176.000 -0.195 0.000 0.980 149 Q CA 1.304 56.870 55.803 -0.395 0.000 0.840 149 Q CB -0.443 28.047 28.738 -0.413 0.000 0.898 149 Q HN 0.374 nan 8.270 nan 0.000 0.424 150 L N 0.321 121.546 121.223 0.005 0.000 2.043 150 L HA -0.224 4.135 4.340 0.031 0.000 0.212 150 L C 2.396 179.321 176.870 0.091 0.000 1.075 150 L CA 1.598 56.523 54.840 0.141 0.000 0.752 150 L CB -0.789 41.320 42.059 0.083 0.000 0.891 150 L HN 0.234 nan 8.230 nan 0.000 0.432 151 T N -1.246 113.312 114.554 0.006 0.000 2.777 151 T HA -0.160 4.209 4.350 0.031 0.000 0.266 151 T C 1.467 176.161 174.700 -0.009 0.000 1.040 151 T CA 1.361 63.461 62.100 0.001 0.000 1.141 151 T CB -0.202 68.653 68.868 -0.022 0.000 0.868 151 T HN 0.295 nan 8.240 nan 0.000 0.444 152 D N 0.524 120.876 120.400 -0.080 0.000 2.117 152 D HA -0.018 4.641 4.640 0.031 0.000 0.197 152 D C 1.796 178.060 176.300 -0.060 0.000 0.987 152 D CA 0.783 54.710 54.000 -0.122 0.000 0.829 152 D CB -0.366 40.281 40.800 -0.257 0.000 0.961 152 D HN 0.281 nan 8.370 nan 0.000 0.460 153 F N 1.033 120.977 119.950 -0.009 0.000 2.134 153 F HA -0.057 4.471 4.527 0.002 0.000 0.299 153 F C 2.523 178.322 175.800 -0.000 0.000 1.097 153 F CA 0.820 58.821 58.000 0.001 0.000 1.264 153 F CB -0.459 38.542 39.000 0.003 0.000 1.001 153 F HN -0.119 nan 8.300 nan 0.000 0.479 154 R N 0.488 121.102 120.500 0.189 0.000 2.073 154 R HA -0.127 4.232 4.340 0.031 0.000 0.234 154 R C 1.699 178.039 176.300 0.067 0.000 1.134 154 R CA 1.512 57.673 56.100 0.102 0.000 0.952 154 R CB -0.135 30.207 30.300 0.070 0.000 0.850 154 R HN 0.130 nan 8.270 nan 0.000 0.433 155 E N -0.658 119.571 120.200 0.049 0.000 2.502 155 E HA 0.032 4.401 4.350 0.031 0.000 0.194 155 E C 0.939 177.560 176.600 0.035 0.000 1.062 155 E CA 0.790 57.208 56.400 0.030 0.000 0.867 155 E CB 0.400 30.108 29.700 0.012 0.000 0.888 155 E HN 0.635 nan 8.360 nan 0.000 0.510 156 G N 1.954 110.789 108.800 0.058 0.000 2.153 156 G HA2 -0.376 3.603 3.960 0.031 0.000 0.252 156 G HA3 -0.376 3.603 3.960 0.031 0.000 0.252 156 G C 0.720 175.643 174.900 0.039 0.000 0.994 156 G CA 0.693 45.830 45.100 0.063 0.000 0.698 156 G HN 0.423 nan 8.290 nan 0.000 0.521 157 N N -0.730 117.976 118.700 0.010 0.000 2.409 157 N HA 0.062 4.821 4.740 0.031 0.000 0.179 157 N C 1.209 176.696 175.510 -0.039 0.000 1.032 157 N CA 0.556 53.596 53.050 -0.017 0.000 0.898 157 N CB 0.178 38.643 38.487 -0.037 0.000 0.971 157 N HN 0.477 nan 8.380 nan 0.000 0.441 158 R N 0.859 121.320 120.500 -0.065 0.000 2.437 158 R HA 0.200 4.559 4.340 0.031 0.000 0.310 158 R C -0.378 175.977 176.300 0.092 0.000 0.955 158 R CA -0.130 55.913 56.100 -0.095 0.000 0.851 158 R CB 0.888 30.923 30.300 -0.442 0.000 1.161 158 R HN 0.073 nan 8.270 nan 0.000 0.446 159 T N -0.620 113.999 114.554 0.108 0.000 3.170 159 T HA 0.008 4.377 4.350 0.031 0.000 0.288 159 T C 0.478 175.266 174.700 0.147 0.000 0.992 159 T CA -0.479 61.707 62.100 0.144 0.000 0.909 159 T CB -0.097 68.823 68.868 0.087 0.000 1.133 159 T HN 0.645 nan 8.240 nan 0.000 0.530 160 N N 2.190 120.989 118.700 0.164 0.000 2.413 160 N HA -0.030 4.729 4.740 0.031 0.000 0.207 160 N C 0.388 176.008 175.510 0.184 0.000 1.206 160 N CA 0.147 53.284 53.050 0.144 0.000 0.832 160 N CB -0.230 38.324 38.487 0.112 0.000 1.037 160 N HN 0.615 nan 8.380 nan 0.000 0.467 161 D N -1.271 119.252 120.400 0.205 0.000 2.342 161 D HA 0.217 4.876 4.640 0.031 0.000 0.221 161 D C 0.870 177.222 176.300 0.086 0.000 1.101 161 D CA 0.028 54.120 54.000 0.154 0.000 0.837 161 D CB -0.106 40.740 40.800 0.078 0.000 0.938 161 D HN 0.326 nan 8.370 nan 0.000 0.508 162 G N 0.763 109.613 108.800 0.084 0.000 2.660 162 G HA2 -0.236 3.743 3.960 0.031 0.000 0.247 162 G HA3 -0.236 3.743 3.960 0.031 0.000 0.247 162 G C 0.087 175.013 174.900 0.042 0.000 1.328 162 G CA -0.049 45.087 45.100 0.059 0.000 0.884 162 G HN 0.093 nan 8.290 nan 0.000 0.531 163 D N -0.128 120.291 120.400 0.033 0.000 2.194 163 D HA -0.071 4.588 4.640 0.031 0.000 0.204 163 D C 2.601 178.909 176.300 0.014 0.000 0.964 163 D CA 2.048 56.062 54.000 0.023 0.000 0.846 163 D CB -0.399 40.413 40.800 0.021 0.000 0.962 163 D HN 0.672 nan 8.370 nan 0.000 0.490 164 T N 0.570 115.130 114.554 0.011 0.000 2.995 164 T HA -0.086 4.282 4.350 0.031 0.000 0.269 164 T C 1.545 176.236 174.700 -0.016 0.000 1.091 164 T CA 0.526 62.623 62.100 -0.004 0.000 1.128 164 T CB -0.722 68.142 68.868 -0.007 0.000 0.891 164 T HN 0.392 nan 8.240 nan 0.000 0.492 165 M N -0.134 119.462 119.600 -0.007 0.000 2.175 165 M HA -0.207 4.292 4.480 0.031 0.000 0.192 165 M C 0.355 176.611 176.300 -0.072 0.000 0.473 165 M CA 0.316 55.605 55.300 -0.017 0.000 0.414 165 M CB -2.471 30.132 32.600 0.005 0.000 1.069 165 M HN 0.226 nan 8.290 nan 0.000 0.933 166 I N -0.108 120.403 120.570 -0.097 0.000 2.145 166 I HA -0.317 3.872 4.170 0.031 0.000 0.244 166 I C 2.479 178.451 176.117 -0.242 0.000 1.075 166 I CA 1.960 63.166 61.300 -0.156 0.000 1.332 166 I CB -0.335 37.563 38.000 -0.171 0.000 1.033 166 I HN 0.680 nan 8.210 nan 0.000 0.410 167 M N -0.468 118.898 119.600 -0.390 0.000 2.388 167 M HA -0.046 4.453 4.480 0.031 0.000 0.265 167 M C 2.284 178.310 176.300 -0.456 0.000 1.088 167 M CA 1.355 56.262 55.300 -0.656 0.000 1.134 167 M CB -0.928 30.706 32.600 -1.609 0.000 1.384 167 M HN 0.163 nan 8.290 nan 0.000 0.447 168 R N -0.420 119.934 120.500 -0.243 0.000 2.115 168 R HA -0.041 4.318 4.340 0.031 0.000 0.230 168 R C 2.253 178.533 176.300 -0.034 0.000 1.111 168 R CA 1.287 57.372 56.100 -0.025 0.000 0.976 168 R CB -0.527 29.808 30.300 0.059 0.000 0.870 168 R HN 0.451 nan 8.270 nan 0.000 0.445 169 G N -0.118 108.640 108.800 -0.070 0.000 2.430 169 G HA2 -0.116 3.862 3.960 0.031 0.000 0.216 169 G HA3 -0.116 3.862 3.960 0.031 0.000 0.216 169 G C 1.377 176.239 174.900 -0.064 0.000 1.146 169 G CA 0.138 45.205 45.100 -0.055 0.000 0.793 169 G HN 0.081 nan 8.290 nan 0.000 0.537 170 V N 1.393 121.249 119.914 -0.098 0.000 2.302 170 V HA -0.014 4.125 4.120 0.031 0.000 0.243 170 V C 3.275 179.335 176.094 -0.056 0.000 1.036 170 V CA 1.901 64.146 62.300 -0.092 0.000 1.020 170 V CB -0.612 31.131 31.823 -0.132 0.000 0.657 170 V HN 0.408 nan 8.190 nan 0.000 0.453 171 A N -0.006 122.786 122.820 -0.047 0.000 2.019 171 A HA -0.089 4.249 4.320 0.031 0.000 0.219 171 A C 2.332 179.929 177.584 0.022 0.000 1.164 171 A CA 1.790 53.836 52.037 0.016 0.000 0.644 171 A CB -0.673 18.384 19.000 0.095 0.000 0.805 171 A HN 0.586 nan 8.150 nan 0.000 0.449 172 A N -0.405 122.421 122.820 0.010 0.000 2.070 172 A HA -0.122 4.217 4.320 0.031 0.000 0.220 172 A C 1.888 179.475 177.584 0.004 0.000 1.159 172 A CA 1.781 53.825 52.037 0.012 0.000 0.656 172 A CB -0.293 18.710 19.000 0.006 0.000 0.800 172 A HN 0.510 nan 8.150 nan 0.000 0.453 173 K N -0.735 119.662 120.400 -0.005 0.000 2.387 173 K HA 0.345 4.684 4.320 0.031 0.000 0.198 173 K C -0.361 176.237 176.600 -0.004 0.000 1.022 173 K CA -0.134 56.148 56.287 -0.008 0.000 1.128 173 K CB 0.172 32.661 32.500 -0.018 0.000 0.853 173 K HN 0.402 nan 8.250 nan 0.000 0.523 174 L N 1.351 122.577 121.223 0.004 0.000 2.334 174 L HA 0.230 4.589 4.340 0.031 0.000 0.277 174 L C 0.541 177.417 176.870 0.011 0.000 1.075 174 L CA -0.628 54.217 54.840 0.009 0.000 0.804 174 L CB 1.422 43.493 42.059 0.020 0.000 1.174 174 L HN 0.079 nan 8.230 nan 0.000 0.438 175 S N 0.763 116.468 115.700 0.009 0.000 2.713 175 S HA 0.300 4.789 4.470 0.031 0.000 0.283 175 S C 0.666 175.272 174.600 0.010 0.000 1.161 175 S CA -0.814 57.390 58.200 0.008 0.000 0.999 175 S CB 1.310 64.512 63.200 0.004 0.000 1.039 175 S HN 0.572 nan 8.310 nan 0.000 0.548 176 N N 1.243 119.948 118.700 0.008 0.000 2.149 176 N HA -0.055 4.703 4.740 0.031 0.000 0.188 176 N C 1.407 176.923 175.510 0.009 0.000 1.019 176 N CA 1.150 54.206 53.050 0.008 0.000 0.857 176 N CB -0.322 38.169 38.487 0.006 0.000 0.997 176 N HN 0.512 nan 8.380 nan 0.000 0.426 177 K N 0.840 121.245 120.400 0.007 0.000 2.103 177 K HA -0.031 4.308 4.320 0.031 0.000 0.204 177 K C 1.208 177.814 176.600 0.009 0.000 1.052 177 K CA 0.805 57.096 56.287 0.007 0.000 0.945 177 K CB -0.442 32.060 32.500 0.003 0.000 0.722 177 K HN 0.219 nan 8.250 nan 0.000 0.443 178 D N 1.193 121.599 120.400 0.010 0.000 2.092 178 D HA -0.113 4.546 4.640 0.031 0.000 0.193 178 D C 2.076 178.392 176.300 0.025 0.000 0.994 178 D CA 0.954 54.962 54.000 0.014 0.000 0.828 178 D CB -0.306 40.501 40.800 0.012 0.000 0.963 178 D HN 0.126 nan 8.370 nan 0.000 0.450 179 I N 0.878 121.464 120.570 0.026 0.000 2.208 179 I HA -0.249 3.940 4.170 0.031 0.000 0.245 179 I C 2.470 178.607 176.117 0.033 0.000 1.097 179 I CA 1.147 62.467 61.300 0.033 0.000 1.363 179 I CB -0.242 37.774 38.000 0.026 0.000 1.051 179 I HN 0.074 nan 8.210 nan 0.000 0.413 180 E N 1.276 121.491 120.200 0.024 0.000 2.072 180 E HA -0.223 4.146 4.350 0.031 0.000 0.191 180 E C 2.289 178.907 176.600 0.029 0.000 0.985 180 E CA 1.269 57.683 56.400 0.023 0.000 0.801 180 E CB -0.009 29.701 29.700 0.016 0.000 0.750 180 E HN 0.469 nan 8.360 nan 0.000 0.452 181 A N 1.020 123.856 122.820 0.027 0.000 1.898 181 A HA -0.128 4.211 4.320 0.031 0.000 0.216 181 A C 2.196 179.816 177.584 0.060 0.000 1.181 181 A CA 1.029 53.082 52.037 0.028 0.000 0.620 181 A CB -0.610 18.395 19.000 0.008 0.000 0.819 181 A HN 0.301 nan 8.150 nan 0.000 0.442 182 L N -0.463 120.804 121.223 0.074 0.000 2.005 182 L HA -0.162 4.197 4.340 0.031 0.000 0.207 182 L C 2.895 179.839 176.870 0.124 0.000 1.072 182 L CA 1.584 56.502 54.840 0.131 0.000 0.744 182 L CB -0.454 41.684 42.059 0.132 0.000 0.895 182 L HN 0.329 nan 8.230 nan 0.000 0.433 183 S N -0.861 114.886 115.700 0.078 0.000 2.383 183 S HA -0.226 4.263 4.470 0.031 0.000 0.229 183 S C 2.160 176.786 174.600 0.043 0.000 1.030 183 S CA 1.644 59.878 58.200 0.057 0.000 1.002 183 S CB -0.281 62.946 63.200 0.045 0.000 0.829 183 S HN 0.483 nan 8.310 nan 0.000 0.467 184 S N 0.298 116.025 115.700 0.045 0.000 2.371 184 S HA -0.118 4.371 4.470 0.031 0.000 0.224 184 S C 1.763 176.366 174.600 0.004 0.000 1.029 184 S CA 0.863 59.074 58.200 0.018 0.000 0.978 184 S CB -0.535 62.673 63.200 0.012 0.000 0.833 184 S HN 0.601 nan 8.310 nan 0.000 0.466 185 Y N 1.930 122.174 120.300 -0.093 0.000 2.181 185 Y HA 0.030 4.598 4.550 0.030 0.000 0.288 185 Y C 1.851 177.641 175.900 -0.183 0.000 1.146 185 Y CA 1.670 59.688 58.100 -0.137 0.000 1.164 185 Y CB -0.444 37.940 38.460 -0.127 0.000 0.982 185 Y HN 0.308 nan 8.280 nan 0.000 0.515 186 I N 0.352 120.785 120.570 -0.230 0.000 2.454 186 I HA -0.302 3.887 4.170 0.031 0.000 0.254 186 I C 2.495 178.464 176.117 -0.246 0.000 1.156 186 I CA 1.581 62.678 61.300 -0.339 0.000 1.433 186 I CB -0.445 37.476 38.000 -0.132 0.000 1.082 186 I HN 0.349 nan 8.210 nan 0.000 0.432 187 Q N 0.904 120.615 119.800 -0.149 0.000 2.291 187 Q HA -0.120 4.239 4.340 0.031 0.000 0.205 187 Q C 1.845 177.770 176.000 -0.125 0.000 0.970 187 Q CA 1.413 57.160 55.803 -0.094 0.000 0.876 187 Q CB 0.033 28.758 28.738 -0.021 0.000 0.935 187 Q HN 0.534 nan 8.270 nan 0.000 0.455 188 G N 0.019 108.701 108.800 -0.197 0.000 3.159 188 G HA2 0.134 4.112 3.960 0.031 0.000 0.232 188 G HA3 0.134 4.112 3.960 0.031 0.000 0.232 188 G C -0.217 174.598 174.900 -0.142 0.000 1.116 188 G CA -0.399 44.600 45.100 -0.169 0.000 0.767 188 G HN 0.185 nan 8.290 nan 0.000 0.547 189 L N 3.152 124.199 121.223 -0.293 0.000 2.367 189 L HA 0.430 4.789 4.340 0.031 0.000 0.275 189 L C 0.166 177.011 176.870 -0.040 0.000 1.129 189 L CA -0.617 54.026 54.840 -0.329 0.000 0.839 189 L CB 0.146 41.831 42.059 -0.622 0.000 1.133 189 L HN 0.476 nan 8.230 nan 0.000 0.453 190 H N 0.000 118.955 119.070 -0.192 0.000 2.539 190 H HA 0.000 4.574 4.556 0.031 0.000 0.296 190 H CA 0.000 55.981 56.048 -0.111 0.000 1.023 190 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496