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 1uaj_1_A DATA FIRST_RESID -7 DATA SEQUENCE GLVPRGSHMW IGVISLFPEM FKAITEFGVT GRAVKHNLLK VECWNPRDFT DATA SEQUENCE FDKHKTVDDR PYGGGPGMLM MVQPLRDAIH TAKAAAGEGA KVIYLSPQGR DATA SEQUENCE KLDQGGVTEL AQNQKLILVC GRYEGIDERL IQTEIDEEWS IGDYVLTGGE DATA SEQUENCE LPAMTLIDAV ARFIPGVLXX XXXXXXXXXX XGLLDCPHYT RPEVLEGLTV DATA SEQUENCE PPVLMSGHHE EIRKWRLKQS LQRTWLRRPE LLEGLALTDE QRKLLKEAQA DATA SEQUENCE EHNS 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -7 G C 0.000 174.894 174.900 -0.011 0.000 0.946 -7 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 -6 L N 0.369 121.584 121.223 -0.013 0.000 2.307 -6 L HA 0.255 4.594 4.340 -0.002 0.000 0.211 -6 L C 0.631 177.504 176.870 0.005 0.000 1.099 -6 L CA 0.372 55.210 54.840 -0.005 0.000 0.816 -6 L CB 0.114 42.168 42.059 -0.008 0.000 0.952 -6 L HN 0.109 nan 8.230 nan 0.000 0.455 -5 V N 2.156 122.075 119.914 0.008 0.000 2.461 -5 V HA 0.205 4.324 4.120 -0.002 0.000 0.275 -5 V C -1.672 174.439 176.094 0.028 0.000 1.047 -5 V CA -1.487 60.827 62.300 0.023 0.000 0.955 -5 V CB 0.554 32.397 31.823 0.033 0.000 0.988 -5 V HN 0.121 nan 8.190 nan 0.000 0.471 -4 P HA 0.257 nan 4.420 nan 0.000 0.271 -4 P C -0.263 177.067 177.300 0.051 0.000 1.218 -4 P CA -0.497 62.625 63.100 0.036 0.000 0.780 -4 P CB 0.805 32.526 31.700 0.036 0.000 0.901 -3 R N 0.605 121.131 120.500 0.044 0.000 2.734 -3 R HA 0.340 4.679 4.340 -0.002 0.000 0.266 -3 R C 1.280 177.636 176.300 0.094 0.000 1.044 -3 R CA 0.745 56.878 56.100 0.056 0.000 1.128 -3 R CB -0.312 30.006 30.300 0.030 0.000 1.010 -3 R HN 0.871 nan 8.270 nan 0.000 0.461 -2 G N 0.287 109.188 108.800 0.167 0.000 2.136 -2 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.242 -2 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.242 -2 G C 0.473 175.474 174.900 0.167 0.000 0.989 -2 G CA 0.552 45.772 45.100 0.200 0.000 0.682 -2 G HN 0.664 nan 8.290 nan 0.000 0.522 -1 S N -0.091 115.729 115.700 0.201 0.000 2.559 -1 S HA 0.271 4.740 4.470 -0.002 0.000 0.226 -1 S C 0.915 175.597 174.600 0.138 0.000 1.000 -1 S CA 0.407 58.682 58.200 0.125 0.000 0.948 -1 S CB -0.032 63.229 63.200 0.101 0.000 0.870 -1 S HN 1.142 nan 8.310 nan 0.000 0.497 0 H N 1.092 120.205 119.070 0.072 0.000 2.679 0 H HA 0.580 5.135 4.556 -0.002 0.000 0.369 0 H C -0.434 174.961 175.328 0.111 0.000 1.178 0 H CA -0.649 55.452 56.048 0.089 0.000 1.419 0 H CB 0.527 30.345 29.762 0.094 0.000 1.458 0 H HN 0.330 nan 8.280 nan 0.000 0.605 1 M N 2.600 122.208 119.600 0.013 0.000 2.364 1 M HA 0.272 4.752 4.480 -0.002 0.000 0.334 1 M C -1.784 174.574 176.300 0.096 0.000 1.107 1 M CA -0.887 54.403 55.300 -0.017 0.000 0.988 1 M CB 1.633 34.251 32.600 0.030 0.000 1.673 1 M HN 0.723 nan 8.290 nan 0.000 0.441 2 W N 7.144 128.391 121.300 -0.089 0.000 2.529 2 W HA 0.691 5.351 4.660 0.000 0.000 0.321 2 W C -2.008 174.519 176.519 0.014 0.000 1.047 2 W CA -0.570 56.778 57.345 0.004 0.000 1.216 2 W CB 0.971 30.444 29.460 0.022 0.000 1.357 2 W HN 0.495 nan 8.180 nan 0.000 0.489 3 I N 6.666 126.794 120.570 -0.737 0.000 2.468 3 I HA 0.384 4.553 4.170 -0.002 0.000 0.285 3 I C 0.614 176.044 176.117 -1.145 0.000 1.039 3 I CA -0.956 59.917 61.300 -0.712 0.000 1.074 3 I CB 1.415 39.217 38.000 -0.330 0.000 1.228 3 I HN 0.632 nan 8.210 nan 0.000 0.436 4 G N 5.394 113.492 108.800 -1.171 0.000 2.377 4 G HA2 0.590 4.549 3.960 -0.002 0.000 0.299 4 G HA3 0.590 4.549 3.960 -0.002 0.000 0.299 4 G C -0.771 173.984 174.900 -0.241 0.000 1.150 4 G CA -0.260 44.467 45.100 -0.622 0.000 0.847 4 G HN 0.329 nan 8.290 nan 0.000 0.501 5 V N 3.403 123.219 119.914 -0.163 0.000 2.638 5 V HA 0.359 4.478 4.120 -0.002 0.000 0.306 5 V C -0.675 175.394 176.094 -0.042 0.000 1.052 5 V CA -0.855 61.308 62.300 -0.228 0.000 0.885 5 V CB 1.842 33.248 31.823 -0.694 0.000 0.999 5 V HN 0.563 nan 8.190 nan 0.000 0.424 6 I N 3.862 124.436 120.570 0.008 0.000 2.328 6 I HA 0.654 4.823 4.170 -0.002 0.000 0.287 6 I C 0.087 176.234 176.117 0.050 0.000 1.012 6 I CA 0.230 61.566 61.300 0.060 0.000 1.195 6 I CB 1.097 39.120 38.000 0.038 0.000 1.350 6 I HN 0.703 nan 8.210 nan 0.000 0.464 7 S N 5.830 121.561 115.700 0.052 0.000 2.537 7 S HA 0.502 4.971 4.470 -0.002 0.000 0.271 7 S C 0.422 175.022 174.600 0.000 0.000 1.148 7 S CA -0.598 57.649 58.200 0.078 0.000 0.868 7 S CB 1.344 64.678 63.200 0.223 0.000 1.115 7 S HN 0.515 nan 8.310 nan 0.000 0.461 8 L N 2.406 123.540 121.223 -0.150 0.000 2.478 8 L HA 0.275 4.614 4.340 -0.002 0.000 0.223 8 L C -0.291 176.201 176.870 -0.630 0.000 1.140 8 L CA 0.842 55.420 54.840 -0.436 0.000 0.842 8 L CB -0.238 41.390 42.059 -0.720 0.000 0.953 8 L HN 0.606 nan 8.230 nan 0.000 0.452 9 F N -1.298 118.717 119.950 0.108 0.000 2.584 9 F HA 0.296 4.822 4.527 -0.001 0.000 0.328 9 F C -1.696 174.217 175.800 0.188 0.000 1.407 9 F CA -1.558 56.506 58.000 0.108 0.000 1.145 9 F CB 0.553 39.592 39.000 0.065 0.000 1.440 9 F HN -0.176 nan 8.300 nan 0.000 0.580 10 P HA -0.200 nan 4.420 nan 0.000 0.217 10 P C 1.112 178.598 177.300 0.310 0.000 1.148 10 P CA 1.566 64.819 63.100 0.255 0.000 0.828 10 P CB 0.217 31.964 31.700 0.078 0.000 0.783 11 E N -1.162 119.175 120.200 0.228 0.000 2.265 11 E HA -0.144 4.205 4.350 -0.002 0.000 0.196 11 E C 1.848 178.535 176.600 0.145 0.000 0.996 11 E CA 0.859 57.357 56.400 0.164 0.000 0.832 11 E CB -0.533 29.240 29.700 0.122 0.000 0.756 11 E HN 0.325 nan 8.360 nan 0.000 0.491 12 M N -0.308 119.380 119.600 0.147 0.000 2.213 12 M HA -0.128 4.352 4.480 -0.002 0.000 0.263 12 M C 1.270 177.484 176.300 -0.144 0.000 1.062 12 M CA 1.247 56.520 55.300 -0.044 0.000 1.105 12 M CB -0.102 32.408 32.600 -0.149 0.000 1.385 12 M HN 0.097 nan 8.290 nan 0.000 0.417 13 F N 0.458 120.430 119.950 0.038 0.000 2.699 13 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 13 F C 1.985 177.806 175.800 0.034 0.000 1.154 13 F CA 0.888 58.902 58.000 0.023 0.000 1.457 13 F CB -0.609 38.387 39.000 -0.006 0.000 1.106 13 F HN 0.047 nan 8.300 nan 0.000 0.585 14 K N 0.163 120.657 120.400 0.156 0.000 2.280 14 K HA -0.093 4.226 4.320 -0.002 0.000 0.202 14 K C 2.318 179.056 176.600 0.230 0.000 1.047 14 K CA 0.858 57.227 56.287 0.138 0.000 0.942 14 K CB -0.326 32.251 32.500 0.127 0.000 0.739 14 K HN 0.256 nan 8.250 nan 0.000 0.457 15 A N 1.749 124.675 122.820 0.177 0.000 1.978 15 A HA -0.160 4.159 4.320 -0.002 0.000 0.220 15 A C 2.060 179.780 177.584 0.228 0.000 1.170 15 A CA 1.570 53.714 52.037 0.179 0.000 0.636 15 A CB -0.605 18.373 19.000 -0.036 0.000 0.810 15 A HN 0.484 nan 8.150 nan 0.000 0.448 16 I N -4.055 116.600 120.570 0.140 0.000 3.790 16 I HA 0.071 4.240 4.170 -0.002 0.000 0.305 16 I C 1.977 178.150 176.117 0.093 0.000 1.253 16 I CA 1.176 62.546 61.300 0.117 0.000 1.355 16 I CB -0.405 37.642 38.000 0.079 0.000 1.137 16 I HN 0.179 nan 8.210 nan 0.000 0.435 17 T N -2.121 112.478 114.554 0.076 0.000 3.088 17 T HA 0.171 4.520 4.350 -0.002 0.000 0.259 17 T C 1.301 175.941 174.700 -0.099 0.000 1.122 17 T CA 0.669 62.770 62.100 0.002 0.000 1.095 17 T CB -0.193 68.680 68.868 0.009 0.000 0.930 17 T HN 0.503 nan 8.240 nan 0.000 0.508 18 E N -0.387 119.697 120.200 -0.193 0.000 2.526 18 E HA 0.312 4.661 4.350 -0.002 0.000 0.208 18 E C -0.883 175.166 176.600 -0.919 0.000 0.997 18 E CA -0.207 55.843 56.400 -0.584 0.000 0.961 18 E CB 0.534 29.738 29.700 -0.825 0.000 1.030 18 E HN 0.511 nan 8.360 nan 0.000 0.483 19 F N 0.113 120.045 119.950 -0.030 0.000 2.599 19 F HA 0.534 5.060 4.527 -0.002 0.000 0.311 19 F C 0.972 176.751 175.800 -0.034 0.000 1.076 19 F CA -0.663 57.318 58.000 -0.033 0.000 0.937 19 F CB 1.483 40.464 39.000 -0.031 0.000 1.282 19 F HN 0.004 nan 8.300 nan 0.000 0.460 20 G N 0.509 109.401 108.800 0.155 0.000 2.641 20 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.254 20 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.254 20 G C 0.842 175.754 174.900 0.021 0.000 1.315 20 G CA 0.120 45.264 45.100 0.073 0.000 0.907 20 G HN 1.529 nan 8.290 nan 0.000 0.572 21 V N -2.071 117.851 119.914 0.014 0.000 2.469 21 V HA -0.115 4.004 4.120 -0.002 0.000 0.251 21 V C 3.050 179.140 176.094 -0.007 0.000 1.064 21 V CA 3.569 65.868 62.300 -0.002 0.000 1.066 21 V CB -1.811 30.015 31.823 0.005 0.000 0.667 21 V HN 1.871 nan 8.190 nan 0.000 0.461 22 T N -1.227 113.334 114.554 0.011 0.000 2.821 22 T HA 0.023 4.372 4.350 -0.002 0.000 0.267 22 T C 2.060 176.752 174.700 -0.013 0.000 1.046 22 T CA 1.446 63.554 62.100 0.013 0.000 1.139 22 T CB -1.089 67.799 68.868 0.034 0.000 0.871 22 T HN 0.671 nan 8.240 nan 0.000 0.454 23 G N 1.125 109.911 108.800 -0.023 0.000 2.422 23 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.218 23 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.218 23 G C 1.851 176.672 174.900 -0.132 0.000 1.146 23 G CA 0.421 45.473 45.100 -0.079 0.000 0.769 23 G HN 0.445 nan 8.290 nan 0.000 0.547 24 R N 0.333 120.744 120.500 -0.149 0.000 2.092 24 R HA 0.152 4.491 4.340 -0.002 0.000 0.231 24 R C 2.937 179.051 176.300 -0.310 0.000 1.119 24 R CA 1.233 57.152 56.100 -0.301 0.000 0.970 24 R CB -0.315 29.843 30.300 -0.237 0.000 0.864 24 R HN 0.313 nan 8.270 nan 0.000 0.440 25 A N -0.150 122.604 122.820 -0.110 0.000 1.933 25 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 25 A C 2.197 179.779 177.584 -0.003 0.000 1.175 25 A CA 1.476 53.505 52.037 -0.013 0.000 0.628 25 A CB -0.482 18.533 19.000 0.024 0.000 0.814 25 A HN 0.153 nan 8.150 nan 0.000 0.444 26 V N 0.084 119.977 119.914 -0.035 0.000 2.358 26 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 26 V C 2.398 178.475 176.094 -0.029 0.000 1.047 26 V CA 2.240 64.529 62.300 -0.019 0.000 1.035 26 V CB -0.616 31.186 31.823 -0.035 0.000 0.658 26 V HN 0.532 nan 8.190 nan 0.000 0.452 27 K N -0.687 119.654 120.400 -0.098 0.000 2.147 27 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 27 K C 1.692 178.313 176.600 0.035 0.000 1.049 27 K CA 1.414 57.649 56.287 -0.086 0.000 0.936 27 K CB -0.221 32.168 32.500 -0.184 0.000 0.722 27 K HN 0.647 nan 8.250 nan 0.000 0.446 28 H N 0.480 119.552 119.070 0.004 0.000 2.536 28 H HA 0.151 4.706 4.556 -0.002 0.000 0.276 28 H C -0.219 175.119 175.328 0.016 0.000 1.019 28 H CA -0.584 55.469 56.048 0.008 0.000 1.159 28 H CB 0.174 29.943 29.762 0.012 0.000 1.373 28 H HN 0.191 nan 8.280 nan 0.000 0.584 29 N N 0.555 119.329 118.700 0.124 0.000 2.725 29 N HA -0.200 4.539 4.740 -0.002 0.000 0.249 29 N C 0.618 176.197 175.510 0.115 0.000 1.103 29 N CA 0.543 53.646 53.050 0.088 0.000 0.707 29 N CB -1.299 37.216 38.487 0.047 0.000 1.043 29 N HN 0.488 nan 8.380 nan 0.000 0.553 30 L N -1.207 120.098 121.223 0.136 0.000 2.298 30 L HA 0.183 4.522 4.340 -0.002 0.000 0.209 30 L C 0.807 177.775 176.870 0.164 0.000 1.084 30 L CA 0.450 55.382 54.840 0.154 0.000 0.816 30 L CB 0.141 42.281 42.059 0.134 0.000 0.967 30 L HN 0.121 nan 8.230 nan 0.000 0.460 31 L N 0.059 121.355 121.223 0.123 0.000 2.386 31 L HA 0.527 4.866 4.340 -0.002 0.000 0.271 31 L C -0.839 176.085 176.870 0.090 0.000 0.993 31 L CA -0.228 54.671 54.840 0.099 0.000 0.819 31 L CB 1.507 43.598 42.059 0.053 0.000 1.294 31 L HN -0.255 nan 8.230 nan 0.000 0.414 32 K N 4.046 124.500 120.400 0.091 0.000 2.426 32 K HA 0.623 4.942 4.320 -0.002 0.000 0.254 32 K C -1.910 174.600 176.600 -0.151 0.000 0.936 32 K CA -0.488 55.835 56.287 0.060 0.000 0.801 32 K CB 1.892 34.556 32.500 0.274 0.000 1.139 32 K HN 0.490 nan 8.250 nan 0.000 0.424 33 V N 3.600 123.411 119.914 -0.173 0.000 2.407 33 V HA 0.371 4.490 4.120 -0.002 0.000 0.291 33 V C -0.345 175.556 176.094 -0.320 0.000 1.018 33 V CA -0.813 61.309 62.300 -0.298 0.000 0.842 33 V CB 1.587 33.304 31.823 -0.177 0.000 0.996 33 V HN 0.717 nan 8.190 nan 0.000 0.426 34 E N 3.471 123.387 120.200 -0.473 0.000 2.199 34 E HA 0.570 4.919 4.350 -0.002 0.000 0.265 34 E C -1.357 174.868 176.600 -0.624 0.000 0.882 34 E CA -0.402 55.710 56.400 -0.480 0.000 0.759 34 E CB 1.549 31.062 29.700 -0.310 0.000 1.148 34 E HN 0.758 nan 8.360 nan 0.000 0.412 35 C N 4.803 123.721 119.300 -0.637 0.000 2.435 35 C HA 0.569 5.028 4.460 -0.002 0.000 0.333 35 C C -0.845 173.811 174.990 -0.557 0.000 1.202 35 C CA -0.734 57.992 59.018 -0.487 0.000 1.830 35 C CB 0.360 27.898 27.740 -0.337 0.000 2.326 35 C HN 0.678 nan 8.230 nan 0.000 0.507 36 W N 2.251 123.544 121.300 -0.011 0.000 2.839 36 W HA 0.320 4.980 4.660 -0.000 0.000 0.334 36 W C -0.539 176.032 176.519 0.085 0.000 1.064 36 W CA -0.353 57.055 57.345 0.105 0.000 1.236 36 W CB 1.536 31.068 29.460 0.120 0.000 1.405 36 W HN 0.596 nan 8.180 nan 0.000 0.478 37 N N 3.755 122.673 118.700 0.363 0.000 2.424 37 N HA 0.313 5.052 4.740 -0.002 0.000 0.271 37 N C -1.812 173.893 175.510 0.324 0.000 0.985 37 N CA -2.156 51.026 53.050 0.220 0.000 0.921 37 N CB 2.370 40.927 38.487 0.116 0.000 1.149 37 N HN -0.076 nan 8.380 nan 0.000 0.492 38 P HA -0.128 nan 4.420 nan 0.000 0.218 38 P C 1.132 178.563 177.300 0.218 0.000 1.146 38 P CA 1.058 64.262 63.100 0.173 0.000 0.813 38 P CB 0.285 32.009 31.700 0.039 0.000 0.778 39 R N -0.059 120.511 120.500 0.117 0.000 2.193 39 R HA -0.131 4.208 4.340 -0.002 0.000 0.229 39 R C 0.804 177.113 176.300 0.015 0.000 1.110 39 R CA 1.344 57.474 56.100 0.049 0.000 0.988 39 R CB -0.411 29.894 30.300 0.008 0.000 0.871 39 R HN 0.130 nan 8.270 nan 0.000 0.458 40 D N -0.789 119.641 120.400 0.051 0.000 2.340 40 D HA -0.048 4.591 4.640 -0.002 0.000 0.220 40 D C -0.061 175.954 176.300 -0.474 0.000 1.039 40 D CA 0.619 54.507 54.000 -0.187 0.000 0.866 40 D CB 0.223 40.890 40.800 -0.221 0.000 0.913 40 D HN 0.223 nan 8.370 nan 0.000 0.523 41 F N 0.476 120.329 119.950 -0.162 0.000 2.735 41 F HA 0.137 4.664 4.527 -0.001 0.000 0.304 41 F C 1.087 176.623 175.800 -0.439 0.000 1.119 41 F CA -0.517 57.329 58.000 -0.257 0.000 1.280 41 F CB 0.050 38.986 39.000 -0.107 0.000 0.994 41 F HN -0.282 nan 8.300 nan 0.000 0.520 42 T N -3.915 110.426 114.554 -0.354 0.000 2.944 42 T HA 0.456 4.805 4.350 -0.002 0.000 0.284 42 T C 0.171 174.465 174.700 -0.676 0.000 1.010 42 T CA -0.271 61.630 62.100 -0.330 0.000 1.025 42 T CB 1.341 70.143 68.868 -0.110 0.000 1.079 42 T HN 0.059 nan 8.240 nan 0.000 0.516 43 F N -0.429 119.533 119.950 0.020 0.000 2.798 43 F HA 0.251 4.777 4.527 -0.002 0.000 0.328 43 F C 0.833 176.627 175.800 -0.011 0.000 1.098 43 F CA -0.927 57.074 58.000 0.002 0.000 1.172 43 F CB 0.581 39.585 39.000 0.006 0.000 1.072 43 F HN 0.647 nan 8.300 nan 0.000 0.555 44 D N 0.834 121.294 120.400 0.100 0.000 2.294 44 D HA 0.091 4.730 4.640 -0.002 0.000 0.250 44 D C 1.030 177.305 176.300 -0.041 0.000 1.058 44 D CA -0.410 53.616 54.000 0.042 0.000 0.950 44 D CB 1.565 42.399 40.800 0.057 0.000 1.158 44 D HN 0.052 nan 8.370 nan 0.000 0.453 45 K N -0.204 120.111 120.400 -0.141 0.000 2.152 45 K HA -0.190 4.129 4.320 -0.002 0.000 0.206 45 K C 1.043 177.452 176.600 -0.318 0.000 1.048 45 K CA 1.111 57.235 56.287 -0.271 0.000 0.933 45 K CB -0.033 32.215 32.500 -0.420 0.000 0.721 45 K HN 0.448 nan 8.250 nan 0.000 0.447 46 H N 0.572 119.649 119.070 0.012 0.000 2.526 46 H HA 0.138 4.693 4.556 -0.002 0.000 0.274 46 H C -0.238 175.093 175.328 0.004 0.000 0.999 46 H CA 0.239 56.292 56.048 0.009 0.000 1.157 46 H CB 0.299 30.067 29.762 0.010 0.000 1.407 46 H HN 0.126 nan 8.280 nan 0.000 0.568 47 K N 1.386 121.820 120.400 0.056 0.000 3.451 47 K HA -0.128 4.191 4.320 -0.002 0.000 0.273 47 K C -0.446 176.184 176.600 0.050 0.000 0.944 47 K CA 0.423 56.726 56.287 0.026 0.000 0.734 47 K CB -1.592 30.913 32.500 0.010 0.000 1.437 47 K HN 0.197 nan 8.250 nan 0.000 0.454 48 T N 0.532 115.124 114.554 0.062 0.000 2.834 48 T HA 0.215 4.564 4.350 -0.002 0.000 0.298 48 T C 1.456 176.173 174.700 0.029 0.000 0.966 48 T CA 0.006 62.135 62.100 0.047 0.000 1.141 48 T CB 1.060 69.954 68.868 0.043 0.000 0.905 48 T HN 0.319 nan 8.240 nan 0.000 0.535 49 V N -0.745 119.187 119.914 0.031 0.000 3.477 49 V HA 0.309 4.428 4.120 -0.002 0.000 0.297 49 V C 0.135 176.230 176.094 0.003 0.000 1.433 49 V CA -0.574 61.756 62.300 0.050 0.000 1.052 49 V CB -0.217 31.668 31.823 0.102 0.000 0.895 49 V HN 0.784 nan 8.190 nan 0.000 0.438 50 D N -0.878 119.427 120.400 -0.159 0.000 2.374 50 D HA 0.713 5.352 4.640 -0.002 0.000 0.239 50 D C -1.211 174.930 176.300 -0.266 0.000 0.991 50 D CA -0.256 53.481 54.000 -0.438 0.000 0.960 50 D CB 2.442 42.658 40.800 -0.972 0.000 1.284 50 D HN 0.064 nan 8.370 nan 0.000 0.512 51 D N -1.364 118.873 120.400 -0.272 0.000 2.609 51 D HA 0.351 4.990 4.640 -0.002 0.000 0.239 51 D C -1.117 175.066 176.300 -0.195 0.000 1.229 51 D CA -0.584 53.300 54.000 -0.193 0.000 0.808 51 D CB 1.866 42.571 40.800 -0.159 0.000 1.448 51 D HN 0.152 nan 8.370 nan 0.000 0.433 52 R N 1.383 121.773 120.500 -0.182 0.000 2.490 52 R HA 0.439 4.778 4.340 -0.002 0.000 0.280 52 R C -1.788 174.388 176.300 -0.206 0.000 1.077 52 R CA -0.990 55.011 56.100 -0.165 0.000 1.065 52 R CB 0.221 30.437 30.300 -0.140 0.000 1.003 52 R HN 0.225 nan 8.270 nan 0.000 0.470 53 P HA 0.066 nan 4.420 nan 0.000 0.279 53 P C -0.955 176.301 177.300 -0.073 0.000 1.239 53 P CA -0.271 62.769 63.100 -0.101 0.000 0.789 53 P CB 0.539 32.225 31.700 -0.024 0.000 0.933 54 Y N 0.981 121.277 120.300 -0.006 0.000 2.497 54 Y HA 0.314 4.863 4.550 -0.002 0.000 0.334 54 Y C 2.070 177.968 175.900 -0.002 0.000 1.199 54 Y CA 2.052 60.149 58.100 -0.005 0.000 1.425 54 Y CB 0.018 38.475 38.460 -0.005 0.000 1.291 54 Y HN 0.828 nan 8.280 nan 0.000 0.562 55 G N 0.632 109.543 108.800 0.185 0.000 2.194 55 G HA2 0.084 4.043 3.960 -0.002 0.000 0.236 55 G HA3 0.084 4.043 3.960 -0.002 0.000 0.236 55 G C 0.540 175.477 174.900 0.062 0.000 0.987 55 G CA 0.105 45.263 45.100 0.097 0.000 0.635 55 G HN 1.814 nan 8.290 nan 0.000 0.520 56 G N -1.162 107.670 108.800 0.054 0.000 2.760 56 G HA2 0.518 4.477 3.960 -0.002 0.000 0.246 56 G HA3 0.518 4.477 3.960 -0.002 0.000 0.246 56 G C 0.998 175.909 174.900 0.018 0.000 1.359 56 G CA 1.062 46.178 45.100 0.026 0.000 0.861 56 G HN 2.737 nan 8.290 nan 0.000 0.541 57 G N -1.622 107.184 108.800 0.011 0.000 2.576 57 G HA2 0.485 4.444 3.960 -0.002 0.000 0.686 57 G HA3 0.485 4.444 3.960 -0.002 0.000 0.686 57 G C -0.960 173.943 174.900 0.004 0.000 1.242 57 G CA 0.488 45.595 45.100 0.011 0.000 0.819 57 G HN 1.411 nan 8.290 nan 0.000 0.655 58 P HA 0.164 nan 4.420 nan 0.000 0.241 58 P C 1.127 178.435 177.300 0.013 0.000 1.191 58 P CA 1.118 64.223 63.100 0.008 0.000 0.771 58 P CB 0.263 31.971 31.700 0.013 0.000 0.929 59 G N 1.854 110.665 108.800 0.019 0.000 2.508 59 G HA2 0.298 4.258 3.960 -0.002 0.000 0.301 59 G HA3 0.298 4.258 3.960 -0.002 0.000 0.301 59 G C 0.407 175.318 174.900 0.019 0.000 0.965 59 G CA -0.374 44.746 45.100 0.034 0.000 1.339 59 G HN -0.042 nan 8.290 nan 0.000 0.455 60 M N 1.169 120.776 119.600 0.011 0.000 2.232 60 M HA 0.342 4.821 4.480 -0.002 0.000 0.321 60 M C 0.322 176.612 176.300 -0.017 0.000 1.101 60 M CA 0.195 55.454 55.300 -0.069 0.000 1.181 60 M CB 0.652 33.142 32.600 -0.183 0.000 1.432 60 M HN 0.206 nan 8.290 nan 0.000 0.457 61 L N 0.633 121.794 121.223 -0.103 0.000 2.327 61 L HA 0.541 4.880 4.340 -0.002 0.000 0.258 61 L C -0.312 176.533 176.870 -0.041 0.000 1.024 61 L CA -0.837 54.006 54.840 0.004 0.000 0.825 61 L CB 2.078 44.131 42.059 -0.010 0.000 1.386 61 L HN 0.609 nan 8.230 nan 0.000 0.417 62 M N 1.947 121.634 119.600 0.146 0.000 2.239 62 M HA 0.208 4.687 4.480 -0.002 0.000 0.348 62 M C 0.028 176.332 176.300 0.007 0.000 1.239 62 M CA 0.306 55.700 55.300 0.156 0.000 1.114 62 M CB 0.874 33.586 32.600 0.186 0.000 1.641 62 M HN 0.518 nan 8.290 nan 0.000 0.453 63 M N 3.233 122.821 119.600 -0.020 0.000 2.238 63 M HA 0.017 4.496 4.480 -0.002 0.000 0.350 63 M C 0.600 176.886 176.300 -0.024 0.000 1.321 63 M CA -0.180 55.097 55.300 -0.039 0.000 1.097 63 M CB 0.833 33.415 32.600 -0.030 0.000 1.713 63 M HN 0.646 nan 8.290 nan 0.000 0.455 64 V N 3.891 123.784 119.914 -0.034 0.000 2.255 64 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 64 V C 2.309 178.375 176.094 -0.047 0.000 1.051 64 V CA 2.239 64.514 62.300 -0.041 0.000 1.018 64 V CB -0.873 30.931 31.823 -0.031 0.000 0.641 64 V HN 1.008 nan 8.190 nan 0.000 0.445 65 Q N 0.094 119.884 119.800 -0.017 0.000 2.045 65 Q HA -0.216 4.123 4.340 -0.002 0.000 0.206 65 Q C 0.204 176.204 176.000 0.000 0.000 0.991 65 Q CA 2.757 58.561 55.803 0.003 0.000 0.851 65 Q CB -1.464 27.312 28.738 0.064 0.000 0.911 65 Q HN 0.475 nan 8.270 nan 0.000 0.418 66 P HA -0.119 nan 4.420 nan 0.000 0.217 66 P C 1.534 178.779 177.300 -0.091 0.000 1.150 66 P CA 0.893 64.011 63.100 0.030 0.000 0.832 66 P CB -0.212 31.521 31.700 0.055 0.000 0.787 67 L N -0.107 121.061 121.223 -0.092 0.000 2.027 67 L HA -0.058 4.281 4.340 -0.002 0.000 0.206 67 L C 2.469 179.203 176.870 -0.227 0.000 1.074 67 L CA 1.819 56.577 54.840 -0.136 0.000 0.745 67 L CB -1.002 41.010 42.059 -0.078 0.000 0.898 67 L HN -0.245 nan 8.230 nan 0.000 0.433 68 R N -0.536 119.827 120.500 -0.228 0.000 2.081 68 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 68 R C 1.822 177.797 176.300 -0.541 0.000 1.131 68 R CA 1.983 57.873 56.100 -0.349 0.000 0.960 68 R CB -0.415 29.692 30.300 -0.322 0.000 0.856 68 R HN 0.430 nan 8.270 nan 0.000 0.436 69 D N 0.328 120.477 120.400 -0.418 0.000 2.144 69 D HA -0.111 4.528 4.640 -0.002 0.000 0.199 69 D C 1.718 177.625 176.300 -0.654 0.000 0.984 69 D CA 1.402 55.183 54.000 -0.366 0.000 0.834 69 D CB -0.238 40.543 40.800 -0.032 0.000 0.955 69 D HN 0.391 nan 8.370 nan 0.000 0.465 70 A N 0.711 122.933 122.820 -0.997 0.000 1.902 70 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 70 A C 2.357 179.557 177.584 -0.639 0.000 1.181 70 A CA 0.853 52.089 52.037 -1.336 0.000 0.623 70 A CB -0.705 17.783 19.000 -0.853 0.000 0.818 70 A HN 0.185 nan 8.150 nan 0.000 0.443 71 I N -1.145 119.193 120.570 -0.387 0.000 2.163 71 I HA -0.279 3.890 4.170 -0.002 0.000 0.243 71 I C 2.432 178.487 176.117 -0.104 0.000 1.085 71 I CA 1.463 62.648 61.300 -0.191 0.000 1.347 71 I CB -0.543 37.399 38.000 -0.097 0.000 1.044 71 I HN 0.356 nan 8.210 nan 0.000 0.408 72 H N 0.134 119.059 119.070 -0.241 0.000 2.387 72 H HA -0.138 4.419 4.556 0.001 0.000 0.299 72 H C 2.432 177.624 175.328 -0.227 0.000 1.099 72 H CA 1.711 57.651 56.048 -0.180 0.000 1.315 72 H CB -0.795 28.898 29.762 -0.115 0.000 1.380 72 H HN 0.210 nan 8.280 nan 0.000 0.513 73 T N 0.112 114.547 114.554 -0.198 0.000 2.821 73 T HA -0.036 4.313 4.350 -0.002 0.000 0.267 73 T C 2.240 176.552 174.700 -0.647 0.000 1.046 73 T CA 1.045 62.956 62.100 -0.315 0.000 1.139 73 T CB -0.288 68.445 68.868 -0.224 0.000 0.871 73 T HN 0.474 nan 8.240 nan 0.000 0.454 74 A N 1.628 123.949 122.820 -0.833 0.000 1.898 74 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 74 A C 2.218 179.634 177.584 -0.281 0.000 1.181 74 A CA 1.398 52.911 52.037 -0.873 0.000 0.620 74 A CB -0.342 18.389 19.000 -0.448 0.000 0.819 74 A HN 0.436 nan 8.150 nan 0.000 0.442 75 K N -0.205 120.087 120.400 -0.180 0.000 2.147 75 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 75 K C 2.254 178.779 176.600 -0.124 0.000 1.049 75 K CA 0.996 57.225 56.287 -0.096 0.000 0.936 75 K CB -0.289 32.162 32.500 -0.082 0.000 0.722 75 K HN 0.442 nan 8.250 nan 0.000 0.446 76 A N 1.536 124.267 122.820 -0.149 0.000 1.902 76 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 76 A C 2.368 179.886 177.584 -0.110 0.000 1.181 76 A CA 1.829 53.797 52.037 -0.114 0.000 0.623 76 A CB -0.629 18.318 19.000 -0.089 0.000 0.818 76 A HN 0.322 nan 8.150 nan 0.000 0.443 77 A N -0.327 122.416 122.820 -0.127 0.000 1.898 77 A HA 0.252 4.571 4.320 -0.002 0.000 0.216 77 A C 2.449 179.881 177.584 -0.254 0.000 1.181 77 A CA 1.830 53.820 52.037 -0.078 0.000 0.620 77 A CB -0.870 18.213 19.000 0.139 0.000 0.819 77 A HN 1.010 nan 8.150 nan 0.000 0.442 78 A N -1.390 121.241 122.820 -0.316 0.000 2.014 78 A HA 0.386 4.705 4.320 -0.002 0.000 0.218 78 A C 2.021 179.437 177.584 -0.280 0.000 1.163 78 A CA 1.672 53.407 52.037 -0.503 0.000 0.652 78 A CB -1.181 17.688 19.000 -0.219 0.000 0.808 78 A HN 2.000 nan 8.150 nan 0.000 0.449 79 G N -0.404 108.293 108.800 -0.171 0.000 2.550 79 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.277 79 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.277 79 G C -0.267 174.582 174.900 -0.086 0.000 1.190 79 G CA 0.144 45.173 45.100 -0.118 0.000 0.971 79 G HN 0.511 nan 8.290 nan 0.000 0.559 80 E N 1.871 122.029 120.200 -0.071 0.000 2.390 80 E HA 0.444 4.793 4.350 -0.002 0.000 0.261 80 E C 1.091 177.671 176.600 -0.035 0.000 1.076 80 E CA 0.636 57.009 56.400 -0.046 0.000 0.905 80 E CB 0.261 29.938 29.700 -0.037 0.000 0.984 80 E HN 2.238 nan 8.360 nan 0.000 0.427 81 G N 1.015 109.805 108.800 -0.015 0.000 2.372 81 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.297 81 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.297 81 G C -0.032 174.880 174.900 0.021 0.000 1.005 81 G CA 0.447 45.548 45.100 0.002 0.000 1.173 81 G HN 0.626 nan 8.290 nan 0.000 0.511 82 A N 0.669 123.510 122.820 0.034 0.000 2.363 82 A HA 0.733 5.053 4.320 -0.002 0.000 0.296 82 A C 0.223 177.857 177.584 0.083 0.000 1.237 82 A CA -0.346 51.740 52.037 0.082 0.000 0.773 82 A CB 0.861 19.921 19.000 0.099 0.000 1.153 82 A HN 0.622 nan 8.150 nan 0.000 0.473 83 K N 2.465 122.918 120.400 0.089 0.000 2.339 83 K HA 0.449 4.769 4.320 -0.002 0.000 0.286 83 K C -0.800 175.860 176.600 0.101 0.000 1.050 83 K CA -0.173 56.166 56.287 0.087 0.000 0.956 83 K CB 0.649 33.199 32.500 0.084 0.000 0.990 83 K HN 0.406 nan 8.250 nan 0.000 0.475 84 V N 6.425 126.399 119.914 0.100 0.000 2.383 84 V HA 0.286 4.405 4.120 -0.002 0.000 0.275 84 V C 0.033 176.212 176.094 0.140 0.000 1.036 84 V CA -0.770 61.595 62.300 0.107 0.000 0.889 84 V CB 0.961 32.836 31.823 0.086 0.000 0.985 84 V HN 0.653 nan 8.190 nan 0.000 0.459 85 I N 5.060 125.723 120.570 0.154 0.000 2.404 85 I HA 0.392 4.561 4.170 -0.002 0.000 0.293 85 I C -0.618 175.656 176.117 0.261 0.000 0.992 85 I CA -0.705 60.725 61.300 0.216 0.000 1.149 85 I CB 1.628 39.724 38.000 0.160 0.000 1.315 85 I HN 0.669 nan 8.210 nan 0.000 0.446 86 Y N 6.117 126.501 120.300 0.139 0.000 2.335 86 Y HA 0.439 4.988 4.550 -0.002 0.000 0.338 86 Y C -0.829 175.151 175.900 0.133 0.000 0.977 86 Y CA -1.046 57.118 58.100 0.107 0.000 1.114 86 Y CB 1.280 39.786 38.460 0.076 0.000 1.182 86 Y HN 0.294 nan 8.280 nan 0.000 0.463 87 L N 6.629 127.657 121.223 -0.326 0.000 2.265 87 L HA 0.417 4.756 4.340 -0.002 0.000 0.288 87 L C -0.265 176.234 176.870 -0.619 0.000 1.058 87 L CA 0.041 54.700 54.840 -0.302 0.000 0.809 87 L CB 0.416 42.410 42.059 -0.108 0.000 1.179 87 L HN 0.816 nan 8.230 nan 0.000 0.429 88 S N 3.923 119.386 115.700 -0.395 0.000 2.567 88 S HA 0.547 5.016 4.470 -0.002 0.000 0.270 88 S C -2.480 172.028 174.600 -0.153 0.000 1.152 88 S CA -0.833 57.175 58.200 -0.320 0.000 0.835 88 S CB 2.319 65.293 63.200 -0.376 0.000 1.115 88 S HN 0.388 nan 8.310 nan 0.000 0.459 89 P HA -0.055 nan 4.420 nan 0.000 0.234 89 P C 0.618 177.868 177.300 -0.084 0.000 1.167 89 P CA 0.902 63.936 63.100 -0.110 0.000 0.763 89 P CB -0.017 31.627 31.700 -0.093 0.000 0.835 90 Q N -0.602 119.163 119.800 -0.059 0.000 2.319 90 Q HA 0.225 4.564 4.340 -0.002 0.000 0.202 90 Q C 1.063 177.028 176.000 -0.058 0.000 0.896 90 Q CA 0.135 55.914 55.803 -0.040 0.000 0.942 90 Q CB -0.229 28.509 28.738 0.000 0.000 1.083 90 Q HN 0.047 nan 8.270 nan 0.000 0.510 91 G N 1.373 110.126 108.800 -0.078 0.000 2.557 91 G HA2 0.299 4.258 3.960 -0.002 0.000 0.292 91 G HA3 0.299 4.258 3.960 -0.002 0.000 0.292 91 G C -0.638 174.156 174.900 -0.177 0.000 1.237 91 G CA -0.843 44.187 45.100 -0.118 0.000 0.978 91 G HN 0.237 nan 8.290 nan 0.000 0.498 92 R N -0.143 120.148 120.500 -0.349 0.000 2.570 92 R HA 0.131 4.470 4.340 -0.002 0.000 0.277 92 R C 0.022 176.200 176.300 -0.203 0.000 1.039 92 R CA -0.423 55.430 56.100 -0.412 0.000 1.065 92 R CB 0.351 30.135 30.300 -0.861 0.000 0.964 92 R HN 0.251 nan 8.270 nan 0.000 0.428 93 K N 4.267 124.609 120.400 -0.096 0.000 2.412 93 K HA 0.007 4.326 4.320 -0.002 0.000 0.284 93 K C -0.746 175.956 176.600 0.169 0.000 1.046 93 K CA -0.153 56.145 56.287 0.018 0.000 0.999 93 K CB 0.298 32.793 32.500 -0.009 0.000 0.941 93 K HN 0.471 nan 8.250 nan 0.000 0.474 94 L N 5.053 126.430 121.223 0.256 0.000 2.380 94 L HA 0.308 4.647 4.340 -0.002 0.000 0.273 94 L C -0.747 176.223 176.870 0.166 0.000 1.138 94 L CA 0.669 55.699 54.840 0.316 0.000 0.832 94 L CB 0.433 42.612 42.059 0.200 0.000 1.124 94 L HN 0.956 nan 8.230 nan 0.000 0.454 95 D N 1.571 122.064 120.400 0.156 0.000 2.626 95 D HA 0.178 4.817 4.640 -0.002 0.000 0.278 95 D C 0.190 176.537 176.300 0.078 0.000 1.211 95 D CA -0.594 53.466 54.000 0.099 0.000 0.903 95 D CB 0.708 41.563 40.800 0.092 0.000 1.408 95 D HN 0.318 nan 8.370 nan 0.000 0.454 96 Q N 0.167 120.011 119.800 0.075 0.000 2.197 96 Q HA 0.028 4.367 4.340 -0.002 0.000 0.207 96 Q C 1.917 177.953 176.000 0.060 0.000 0.984 96 Q CA 2.460 58.313 55.803 0.083 0.000 0.869 96 Q CB -0.856 27.945 28.738 0.106 0.000 0.906 96 Q HN 0.724 nan 8.270 nan 0.000 0.426 97 G N -1.103 107.736 108.800 0.064 0.000 2.408 97 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.217 97 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.217 97 G C 1.359 176.281 174.900 0.038 0.000 1.150 97 G CA 0.583 45.715 45.100 0.053 0.000 0.776 97 G HN 0.530 nan 8.290 nan 0.000 0.542 98 G N 0.369 109.222 108.800 0.088 0.000 2.408 98 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.217 98 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.217 98 G C 1.750 176.525 174.900 -0.208 0.000 1.150 98 G CA 1.088 46.252 45.100 0.107 0.000 0.776 98 G HN 0.303 nan 8.290 nan 0.000 0.542 99 V N 1.113 120.908 119.914 -0.198 0.000 2.343 99 V HA -0.185 3.934 4.120 -0.002 0.000 0.247 99 V C 3.151 178.950 176.094 -0.491 0.000 1.051 99 V CA 2.329 64.450 62.300 -0.298 0.000 1.036 99 V CB -0.914 30.835 31.823 -0.123 0.000 0.654 99 V HN 0.377 nan 8.190 nan 0.000 0.451 100 T N 0.692 114.971 114.554 -0.459 0.000 2.720 100 T HA -0.239 4.110 4.350 -0.002 0.000 0.268 100 T C 1.786 176.242 174.700 -0.408 0.000 1.037 100 T CA 1.934 63.653 62.100 -0.635 0.000 1.144 100 T CB -0.287 68.435 68.868 -0.243 0.000 0.864 100 T HN 0.878 nan 8.240 nan 0.000 0.444 101 E N 1.125 121.194 120.200 -0.218 0.000 2.152 101 E HA -0.023 4.326 4.350 -0.002 0.000 0.192 101 E C 2.130 178.638 176.600 -0.154 0.000 0.983 101 E CA 0.724 57.050 56.400 -0.122 0.000 0.818 101 E CB -0.575 29.124 29.700 -0.002 0.000 0.758 101 E HN 0.396 nan 8.360 nan 0.000 0.467 102 L N 0.875 121.946 121.223 -0.253 0.000 2.141 102 L HA -0.041 4.298 4.340 -0.002 0.000 0.209 102 L C 2.656 179.392 176.870 -0.224 0.000 1.094 102 L CA 0.903 55.582 54.840 -0.269 0.000 0.763 102 L CB -0.333 41.451 42.059 -0.458 0.000 0.908 102 L HN 0.284 nan 8.230 nan 0.000 0.437 103 A N -0.662 121.976 122.820 -0.304 0.000 2.121 103 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 103 A C 2.092 179.596 177.584 -0.134 0.000 1.154 103 A CA 0.950 52.840 52.037 -0.245 0.000 0.679 103 A CB -0.328 18.386 19.000 -0.476 0.000 0.795 103 A HN 0.494 nan 8.150 nan 0.000 0.458 104 Q N 0.369 120.092 119.800 -0.128 0.000 2.436 104 Q HA -0.009 4.330 4.340 -0.002 0.000 0.209 104 Q C -0.244 175.737 176.000 -0.030 0.000 0.965 104 Q CA 0.172 55.941 55.803 -0.058 0.000 0.910 104 Q CB -0.040 28.669 28.738 -0.048 0.000 0.980 104 Q HN 0.581 nan 8.270 nan 0.000 0.491 105 N N 0.930 119.608 118.700 -0.037 0.000 2.472 105 N HA 0.025 4.765 4.740 -0.002 0.000 0.277 105 N C 0.516 176.026 175.510 -0.002 0.000 1.081 105 N CA 0.006 53.050 53.050 -0.010 0.000 0.973 105 N CB 1.345 39.829 38.487 -0.005 0.000 1.105 105 N HN 0.121 nan 8.380 nan 0.000 0.470 106 Q N 1.225 121.027 119.800 0.005 0.000 2.331 106 Q HA 0.102 4.441 4.340 -0.002 0.000 0.203 106 Q C -0.227 175.799 176.000 0.043 0.000 0.944 106 Q CA 1.128 56.923 55.803 -0.013 0.000 0.892 106 Q CB 0.439 29.150 28.738 -0.046 0.000 0.983 106 Q HN 0.486 nan 8.270 nan 0.000 0.482 107 K N 0.290 120.749 120.400 0.099 0.000 2.427 107 K HA 0.627 4.947 4.320 -0.002 0.000 0.252 107 K C -0.944 175.781 176.600 0.207 0.000 0.931 107 K CA -0.323 56.116 56.287 0.254 0.000 0.793 107 K CB 2.302 34.944 32.500 0.236 0.000 1.211 107 K HN -0.113 nan 8.250 nan 0.000 0.426 108 L N 3.322 124.681 121.223 0.227 0.000 2.424 108 L HA 0.600 4.939 4.340 -0.002 0.000 0.258 108 L C -1.031 175.900 176.870 0.100 0.000 0.995 108 L CA -0.984 53.925 54.840 0.115 0.000 0.821 108 L CB 2.242 44.309 42.059 0.014 0.000 1.383 108 L HN 0.529 nan 8.230 nan 0.000 0.410 109 I N 3.142 123.772 120.570 0.098 0.000 2.439 109 I HA 0.380 4.549 4.170 -0.002 0.000 0.285 109 I C -0.866 175.282 176.117 0.052 0.000 1.021 109 I CA -0.373 60.973 61.300 0.076 0.000 1.091 109 I CB 1.835 39.919 38.000 0.140 0.000 1.242 109 I HN 0.296 nan 8.210 nan 0.000 0.439 110 L N 7.004 128.233 121.223 0.010 0.000 2.272 110 L HA 0.520 4.859 4.340 -0.002 0.000 0.289 110 L C -0.481 176.437 176.870 0.080 0.000 1.032 110 L CA -0.936 53.932 54.840 0.047 0.000 0.810 110 L CB 1.598 43.671 42.059 0.023 0.000 1.205 110 L HN 0.249 nan 8.230 nan 0.000 0.422 111 V N 2.332 122.338 119.914 0.153 0.000 2.350 111 V HA 0.211 4.330 4.120 -0.002 0.000 0.276 111 V C -0.048 176.206 176.094 0.267 0.000 1.028 111 V CA -0.459 61.957 62.300 0.193 0.000 0.860 111 V CB 1.265 33.216 31.823 0.213 0.000 0.990 111 V HN 0.834 nan 8.190 nan 0.000 0.453 112 C N 4.945 124.369 119.300 0.206 0.000 2.255 112 C HA 0.726 5.185 4.460 -0.002 0.000 0.326 112 C C 1.131 176.246 174.990 0.207 0.000 1.258 112 C CA -0.809 58.333 59.018 0.206 0.000 1.676 112 C CB -0.065 27.810 27.740 0.225 0.000 2.314 112 C HN 1.011 nan 8.230 nan 0.000 0.509 113 G N 3.188 112.143 108.800 0.259 0.000 2.451 113 G HA2 0.675 4.634 3.960 -0.002 0.000 0.303 113 G HA3 0.675 4.634 3.960 -0.002 0.000 0.303 113 G C -0.342 174.615 174.900 0.094 0.000 1.166 113 G CA -0.261 44.982 45.100 0.238 0.000 0.884 113 G HN 0.639 nan 8.290 nan 0.000 0.514 114 R N -0.675 119.822 120.500 -0.005 0.000 2.987 114 R HA 0.526 4.865 4.340 -0.002 0.000 0.248 114 R C -0.127 176.066 176.300 -0.179 0.000 1.264 114 R CA -0.662 55.303 56.100 -0.226 0.000 1.026 114 R CB 0.532 30.497 30.300 -0.558 0.000 1.286 114 R HN 0.717 nan 8.270 nan 0.000 0.483 115 Y N -0.157 120.197 120.300 0.090 0.000 2.903 115 Y HA -0.365 4.184 4.550 -0.002 0.000 0.466 115 Y C 1.491 177.432 175.900 0.069 0.000 1.201 115 Y CA 0.859 58.999 58.100 0.067 0.000 2.493 115 Y CB -0.897 37.592 38.460 0.048 0.000 1.237 115 Y HN 0.499 nan 8.280 nan 0.000 0.633 116 E N 2.169 122.523 120.200 0.257 0.000 2.489 116 E HA 0.322 4.671 4.350 -0.002 0.000 0.193 116 E C 0.969 177.664 176.600 0.160 0.000 1.057 116 E CA 1.053 57.548 56.400 0.158 0.000 0.866 116 E CB 0.343 30.113 29.700 0.116 0.000 0.916 116 E HN 0.739 nan 8.360 nan 0.000 0.500 117 G N 1.149 110.069 108.800 0.200 0.000 2.250 117 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.252 117 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.252 117 G C -0.927 174.068 174.900 0.159 0.000 1.325 117 G CA -0.402 44.830 45.100 0.221 0.000 1.091 117 G HN 0.161 nan 8.290 nan 0.000 0.476 118 I N -2.178 118.434 120.570 0.071 0.000 3.002 118 I HA 0.687 4.856 4.170 -0.002 0.000 0.310 118 I C -0.483 175.599 176.117 -0.057 0.000 1.087 118 I CA -1.013 60.257 61.300 -0.051 0.000 1.017 118 I CB 2.266 40.119 38.000 -0.244 0.000 1.226 118 I HN 0.551 nan 8.210 nan 0.000 0.443 119 D N 2.746 123.112 120.400 -0.056 0.000 2.493 119 D HA -0.095 4.544 4.640 -0.002 0.000 0.240 119 D C 0.861 177.135 176.300 -0.044 0.000 1.142 119 D CA 0.562 54.544 54.000 -0.029 0.000 0.872 119 D CB 1.340 42.129 40.800 -0.019 0.000 1.173 119 D HN 0.792 nan 8.370 nan 0.000 0.467 120 E N 3.998 124.192 120.200 -0.009 0.000 2.130 120 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 120 E C 1.786 178.376 176.600 -0.017 0.000 0.998 120 E CA 1.560 57.956 56.400 -0.008 0.000 0.806 120 E CB 0.142 29.850 29.700 0.014 0.000 0.738 120 E HN 0.485 nan 8.360 nan 0.000 0.459 121 R N -0.352 120.142 120.500 -0.010 0.000 2.152 121 R HA -0.025 4.314 4.340 -0.002 0.000 0.232 121 R C 2.449 178.735 176.300 -0.024 0.000 1.117 121 R CA 1.180 57.274 56.100 -0.009 0.000 0.981 121 R CB -0.294 30.008 30.300 0.003 0.000 0.870 121 R HN 0.268 nan 8.270 nan 0.000 0.451 122 L N 0.355 121.549 121.223 -0.048 0.000 2.141 122 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 122 L C 2.171 178.995 176.870 -0.076 0.000 1.094 122 L CA 1.055 55.853 54.840 -0.070 0.000 0.763 122 L CB -0.263 41.727 42.059 -0.115 0.000 0.908 122 L HN 0.209 nan 8.230 nan 0.000 0.437 123 I N -0.629 119.890 120.570 -0.084 0.000 2.286 123 I HA -0.305 3.865 4.170 -0.002 0.000 0.248 123 I C 2.479 178.587 176.117 -0.015 0.000 1.115 123 I CA 1.294 62.560 61.300 -0.056 0.000 1.392 123 I CB -0.193 37.789 38.000 -0.030 0.000 1.065 123 I HN 0.370 nan 8.210 nan 0.000 0.418 124 Q N -0.052 119.741 119.800 -0.013 0.000 2.096 124 Q HA -0.141 4.198 4.340 -0.002 0.000 0.197 124 Q C 2.311 178.313 176.000 0.002 0.000 0.964 124 Q CA 2.069 57.871 55.803 -0.002 0.000 0.838 124 Q CB -0.113 28.623 28.738 -0.003 0.000 0.906 124 Q HN 0.613 nan 8.270 nan 0.000 0.444 125 T N -1.798 112.756 114.554 0.001 0.000 3.035 125 T HA 0.035 4.384 4.350 -0.002 0.000 0.259 125 T C 1.435 176.150 174.700 0.025 0.000 1.078 125 T CA 0.635 62.743 62.100 0.014 0.000 1.132 125 T CB 0.229 69.110 68.868 0.021 0.000 0.900 125 T HN 0.059 nan 8.240 nan 0.000 0.480 126 E N 0.176 120.385 120.200 0.016 0.000 2.474 126 E HA 0.295 4.644 4.350 -0.002 0.000 0.215 126 E C 0.186 176.803 176.600 0.028 0.000 0.867 126 E CA -0.112 56.306 56.400 0.030 0.000 1.135 126 E CB 0.718 30.432 29.700 0.024 0.000 1.147 126 E HN 0.423 nan 8.360 nan 0.000 0.534 127 I N 2.795 123.377 120.570 0.020 0.000 2.365 127 I HA 0.095 4.264 4.170 -0.002 0.000 0.291 127 I C 1.047 177.202 176.117 0.063 0.000 1.004 127 I CA 0.041 61.373 61.300 0.054 0.000 1.311 127 I CB 0.984 39.019 38.000 0.059 0.000 1.401 127 I HN -0.135 nan 8.210 nan 0.000 0.491 128 D N 3.953 124.405 120.400 0.087 0.000 2.259 128 D HA 0.075 4.714 4.640 -0.002 0.000 0.216 128 D C 0.183 176.540 176.300 0.094 0.000 0.961 128 D CA 0.995 55.044 54.000 0.082 0.000 0.878 128 D CB 0.816 41.669 40.800 0.089 0.000 1.009 128 D HN 0.587 nan 8.370 nan 0.000 0.490 129 E N 0.192 120.481 120.200 0.148 0.000 2.356 129 E HA 0.356 4.705 4.350 -0.002 0.000 0.275 129 E C -1.102 175.611 176.600 0.188 0.000 0.904 129 E CA -0.458 56.028 56.400 0.143 0.000 0.757 129 E CB 2.869 32.745 29.700 0.293 0.000 1.232 129 E HN -0.131 nan 8.360 nan 0.000 0.442 130 E N 1.851 122.061 120.200 0.017 0.000 2.171 130 E HA 0.388 4.737 4.350 -0.002 0.000 0.271 130 E C -1.588 174.935 176.600 -0.129 0.000 0.916 130 E CA -0.623 55.813 56.400 0.060 0.000 0.774 130 E CB 1.070 30.802 29.700 0.054 0.000 1.128 130 E HN 0.297 nan 8.360 nan 0.000 0.403 131 W N 1.652 122.930 121.300 -0.037 0.000 2.915 131 W HA 0.385 5.043 4.660 -0.004 0.000 0.337 131 W C -0.438 176.024 176.519 -0.095 0.000 1.102 131 W CA -0.636 56.677 57.345 -0.053 0.000 1.224 131 W CB 2.212 31.650 29.460 -0.036 0.000 1.416 131 W HN 0.265 nan 8.180 nan 0.000 0.503 132 S N 3.128 118.916 115.700 0.146 0.000 2.502 132 S HA 0.375 4.844 4.470 -0.002 0.000 0.304 132 S C 0.513 175.132 174.600 0.032 0.000 1.097 132 S CA -0.731 57.477 58.200 0.014 0.000 1.045 132 S CB 0.479 63.635 63.200 -0.074 0.000 1.019 132 S HN 0.547 nan 8.310 nan 0.000 0.481 133 I N 2.376 122.935 120.570 -0.017 0.000 3.251 133 I HA 0.547 4.716 4.170 -0.002 0.000 0.277 133 I C 0.828 176.894 176.117 -0.085 0.000 1.268 133 I CA 0.022 61.329 61.300 0.011 0.000 1.449 133 I CB -0.311 37.733 38.000 0.073 0.000 1.083 133 I HN 0.647 nan 8.210 nan 0.000 0.464 134 G N 0.466 109.044 108.800 -0.369 0.000 2.355 134 G HA2 0.113 4.072 3.960 -0.002 0.000 0.296 134 G HA3 0.113 4.072 3.960 -0.002 0.000 0.296 134 G C -1.786 172.574 174.900 -0.900 0.000 1.507 134 G CA -0.639 44.041 45.100 -0.699 0.000 0.823 134 G HN 0.023 nan 8.290 nan 0.000 0.569 135 D N 1.183 121.234 120.400 -0.582 0.000 2.713 135 D HA 0.387 5.026 4.640 -0.002 0.000 0.229 135 D C -0.594 175.586 176.300 -0.201 0.000 1.136 135 D CA 0.630 54.439 54.000 -0.318 0.000 1.010 135 D CB -0.294 40.434 40.800 -0.120 0.000 1.084 135 D HN 0.401 nan 8.370 nan 0.000 0.495 136 Y N -2.837 117.460 120.300 -0.005 0.000 2.571 136 Y HA 0.531 5.080 4.550 -0.001 0.000 0.341 136 Y C -0.627 175.269 175.900 -0.007 0.000 1.076 136 Y CA -1.628 56.468 58.100 -0.007 0.000 1.029 136 Y CB 0.592 39.046 38.460 -0.010 0.000 1.308 136 Y HN -0.262 nan 8.280 nan 0.000 0.461 137 V N 3.973 124.000 119.914 0.190 0.000 2.432 137 V HA 0.464 4.583 4.120 -0.002 0.000 0.275 137 V C 0.028 176.197 176.094 0.124 0.000 1.043 137 V CA -0.511 61.858 62.300 0.115 0.000 0.925 137 V CB 0.849 32.713 31.823 0.068 0.000 0.985 137 V HN 0.714 nan 8.190 nan 0.000 0.466 138 L N 3.257 124.541 121.223 0.102 0.000 2.286 138 L HA 0.500 4.839 4.340 -0.002 0.000 0.265 138 L C 1.479 178.374 176.870 0.041 0.000 1.012 138 L CA -0.536 54.347 54.840 0.072 0.000 0.818 138 L CB 2.123 44.234 42.059 0.088 0.000 1.337 138 L HN 0.738 nan 8.230 nan 0.000 0.438 139 T N -3.090 111.477 114.554 0.021 0.000 3.113 139 T HA 0.315 4.664 4.350 -0.002 0.000 0.256 139 T C 0.515 175.226 174.700 0.017 0.000 1.131 139 T CA 0.356 62.464 62.100 0.015 0.000 1.074 139 T CB 0.032 68.897 68.868 -0.005 0.000 0.944 139 T HN 0.771 nan 8.240 nan 0.000 0.516 140 G N -1.047 107.768 108.800 0.024 0.000 2.523 140 G HA2 0.486 4.446 3.960 -0.002 0.000 0.291 140 G HA3 0.486 4.446 3.960 -0.002 0.000 0.291 140 G C 0.293 175.217 174.900 0.041 0.000 1.450 140 G CA -0.271 44.852 45.100 0.039 0.000 0.790 140 G HN 0.152 nan 8.290 nan 0.000 0.496 141 G N -0.925 107.911 108.800 0.060 0.000 2.985 141 G HA2 0.240 4.199 3.960 -0.002 0.000 0.209 141 G HA3 0.240 4.199 3.960 -0.002 0.000 0.209 141 G C 0.982 175.933 174.900 0.085 0.000 1.165 141 G CA 0.840 45.969 45.100 0.048 0.000 0.776 141 G HN 0.545 nan 8.290 nan 0.000 0.541 142 E N 0.482 120.738 120.200 0.092 0.000 2.051 142 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 142 E C 2.442 178.979 176.600 -0.104 0.000 0.991 142 E CA 0.592 57.018 56.400 0.043 0.000 0.799 142 E CB -0.201 29.489 29.700 -0.016 0.000 0.748 142 E HN 0.391 nan 8.360 nan 0.000 0.449 143 L N 0.259 121.433 121.223 -0.081 0.000 2.046 143 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 143 L C -0.690 176.163 176.870 -0.028 0.000 1.077 143 L CA 1.116 55.904 54.840 -0.087 0.000 0.747 143 L CB -1.214 40.809 42.059 -0.060 0.000 0.896 143 L HN 0.153 nan 8.230 nan 0.000 0.432 144 P HA -0.153 nan 4.420 nan 0.000 0.217 144 P C 1.472 178.793 177.300 0.036 0.000 1.150 144 P CA 1.688 64.807 63.100 0.033 0.000 0.832 144 P CB 0.027 31.742 31.700 0.025 0.000 0.787 145 A N -1.006 121.855 122.820 0.069 0.000 1.898 145 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 145 A C 2.185 179.849 177.584 0.134 0.000 1.181 145 A CA 1.722 53.839 52.037 0.134 0.000 0.620 145 A CB -1.417 17.757 19.000 0.291 0.000 0.819 145 A HN 0.098 nan 8.150 nan 0.000 0.442 146 M N -0.890 118.746 119.600 0.059 0.000 2.229 146 M HA -0.108 4.371 4.480 -0.002 0.000 0.264 146 M C 2.148 178.454 176.300 0.011 0.000 1.063 146 M CA 1.706 57.014 55.300 0.013 0.000 1.114 146 M CB -0.517 31.982 32.600 -0.170 0.000 1.387 146 M HN 0.434 nan 8.290 nan 0.000 0.420 147 T N 1.312 115.866 114.554 0.001 0.000 2.746 147 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 147 T C 1.737 176.441 174.700 0.008 0.000 1.039 147 T CA 1.101 63.206 62.100 0.007 0.000 1.142 147 T CB -0.274 68.605 68.868 0.020 0.000 0.866 147 T HN 0.393 nan 8.240 nan 0.000 0.444 148 L N 0.440 121.662 121.223 -0.002 0.000 2.046 148 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 148 L C 2.248 179.101 176.870 -0.029 0.000 1.077 148 L CA 1.425 56.239 54.840 -0.043 0.000 0.747 148 L CB -0.303 41.708 42.059 -0.079 0.000 0.896 148 L HN 0.254 nan 8.230 nan 0.000 0.432 149 I N -0.029 120.546 120.570 0.008 0.000 2.179 149 I HA -0.328 3.841 4.170 -0.002 0.000 0.242 149 I C 2.372 178.506 176.117 0.030 0.000 1.088 149 I CA 1.727 63.039 61.300 0.019 0.000 1.357 149 I CB -0.633 37.402 38.000 0.058 0.000 1.051 149 I HN 0.447 nan 8.210 nan 0.000 0.409 150 D N 1.263 121.683 120.400 0.033 0.000 2.104 150 D HA -0.210 4.429 4.640 -0.002 0.000 0.194 150 D C 2.183 178.513 176.300 0.051 0.000 0.994 150 D CA 1.763 55.785 54.000 0.037 0.000 0.830 150 D CB 0.232 41.047 40.800 0.025 0.000 0.959 150 D HN 0.344 nan 8.370 nan 0.000 0.452 151 A N 0.720 123.569 122.820 0.048 0.000 1.902 151 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 151 A C 2.561 180.244 177.584 0.166 0.000 1.181 151 A CA 2.300 54.389 52.037 0.086 0.000 0.623 151 A CB -0.861 18.168 19.000 0.048 0.000 0.818 151 A HN 0.311 nan 8.150 nan 0.000 0.443 152 V N -2.824 117.145 119.914 0.093 0.000 2.719 152 V HA 0.137 4.256 4.120 -0.002 0.000 0.252 152 V C 2.445 178.657 176.094 0.197 0.000 1.065 152 V CA 1.367 63.739 62.300 0.120 0.000 1.086 152 V CB -1.273 30.526 31.823 -0.039 0.000 0.700 152 V HN 0.485 nan 8.190 nan 0.000 0.467 153 A N 1.123 124.016 122.820 0.121 0.000 1.978 153 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 153 A C 2.359 180.007 177.584 0.106 0.000 1.170 153 A CA 1.958 54.053 52.037 0.098 0.000 0.636 153 A CB -0.644 18.393 19.000 0.060 0.000 0.810 153 A HN 0.601 nan 8.150 nan 0.000 0.448 154 R N -1.912 118.651 120.500 0.105 0.000 2.241 154 R HA -0.058 4.281 4.340 -0.002 0.000 0.224 154 R C 0.822 177.049 176.300 -0.121 0.000 1.101 154 R CA 1.167 57.253 56.100 -0.022 0.000 0.995 154 R CB -0.325 29.920 30.300 -0.093 0.000 0.870 154 R HN 0.616 nan 8.270 nan 0.000 0.463 155 F N 0.300 120.253 119.950 0.006 0.000 2.727 155 F HA 0.213 4.740 4.527 -0.001 0.000 0.302 155 F C 0.823 176.631 175.800 0.014 0.000 1.097 155 F CA -0.297 57.708 58.000 0.007 0.000 1.330 155 F CB 0.346 39.345 39.000 -0.002 0.000 1.084 155 F HN -0.167 nan 8.300 nan 0.000 0.578 156 I N 2.632 123.299 120.570 0.162 0.000 2.533 156 I HA 0.083 4.252 4.170 -0.002 0.000 0.284 156 I C -2.120 174.049 176.117 0.086 0.000 1.109 156 I CA -1.851 59.519 61.300 0.116 0.000 1.412 156 I CB 0.264 38.324 38.000 0.100 0.000 1.396 156 I HN -0.268 nan 8.210 nan 0.000 0.543 157 P HA 0.057 nan 4.420 nan 0.000 0.263 157 P C 0.767 178.106 177.300 0.065 0.000 1.195 157 P CA 0.657 63.797 63.100 0.067 0.000 0.762 157 P CB 0.679 32.419 31.700 0.068 0.000 0.799 158 G N 1.661 110.490 108.800 0.049 0.000 2.259 158 G HA2 -0.202 3.758 3.960 -0.002 0.000 0.217 158 G HA3 -0.202 3.758 3.960 -0.002 0.000 0.217 158 G C -0.018 174.916 174.900 0.057 0.000 1.001 158 G CA -0.317 44.813 45.100 0.050 0.000 0.627 158 G HN 0.503 nan 8.290 nan 0.000 0.501 159 V N 3.867 123.812 119.914 0.053 0.000 2.356 159 V HA 0.614 4.733 4.120 -0.002 0.000 0.258 159 V C 1.203 177.307 176.094 0.016 0.000 1.065 159 V CA 0.381 62.708 62.300 0.045 0.000 0.935 159 V CB -0.148 31.699 31.823 0.040 0.000 1.061 159 V HN 0.738 nan 8.190 nan 0.000 0.484 175 L N 1.821 123.065 121.223 0.036 0.000 2.543 175 L HA 0.559 4.898 4.340 -0.002 0.000 0.231 175 L C 0.893 177.778 176.870 0.025 0.000 1.194 175 L CA -0.582 54.277 54.840 0.032 0.000 0.823 175 L CB 0.101 42.177 42.059 0.029 0.000 1.374 175 L HN 0.134 nan 8.230 nan 0.000 0.507 176 L N 0.908 122.140 121.223 0.016 0.000 2.456 176 L HA 0.069 4.408 4.340 -0.002 0.000 0.272 176 L C -0.013 176.850 176.870 -0.012 0.000 1.189 176 L CA -0.275 54.566 54.840 0.001 0.000 0.846 176 L CB -0.062 41.991 42.059 -0.011 0.000 1.111 176 L HN 0.520 nan 8.230 nan 0.000 0.475 177 D N 0.910 121.297 120.400 -0.020 0.000 2.382 177 D HA 0.094 4.733 4.640 -0.002 0.000 0.240 177 D C 0.106 176.319 176.300 -0.147 0.000 1.146 177 D CA -0.215 53.760 54.000 -0.041 0.000 0.897 177 D CB 1.089 41.887 40.800 -0.002 0.000 1.197 177 D HN 0.598 nan 8.370 nan 0.000 0.432 178 C N 0.605 119.818 119.300 -0.146 0.000 2.580 178 C HA 0.467 4.926 4.460 -0.002 0.000 0.371 178 C C -2.128 172.651 174.990 -0.353 0.000 1.308 178 C CA -1.649 57.264 59.018 -0.176 0.000 2.428 178 C CB 0.382 28.082 27.740 -0.066 0.000 2.529 178 C HN 0.423 nan 8.230 nan 0.000 0.657 179 P HA 0.179 nan 4.420 nan 0.000 0.268 179 P C -0.879 176.311 177.300 -0.184 0.000 1.205 179 P CA 0.722 63.679 63.100 -0.238 0.000 0.771 179 P CB 0.206 31.905 31.700 -0.001 0.000 0.858 180 H N 0.939 119.891 119.070 -0.197 0.000 2.529 180 H HA 0.555 5.110 4.556 -0.002 0.000 0.348 180 H C -0.673 174.426 175.328 -0.382 0.000 1.152 180 H CA -0.480 55.499 56.048 -0.116 0.000 1.202 180 H CB 1.290 31.015 29.762 -0.060 0.000 1.562 180 H HN 0.394 nan 8.280 nan 0.000 0.515 181 Y N 0.011 120.421 120.300 0.183 0.000 2.534 181 Y HA 0.441 4.990 4.550 -0.001 0.000 0.345 181 Y C 0.241 176.172 175.900 0.051 0.000 1.031 181 Y CA -0.688 57.467 58.100 0.092 0.000 1.022 181 Y CB 2.727 41.221 38.460 0.056 0.000 1.292 181 Y HN 0.619 nan 8.280 nan 0.000 0.459 182 T N 0.503 115.166 114.554 0.182 0.000 2.696 182 T HA 0.493 4.842 4.350 -0.002 0.000 0.291 182 T C -0.856 173.892 174.700 0.079 0.000 1.095 182 T CA -0.939 61.219 62.100 0.097 0.000 1.026 182 T CB 1.036 69.936 68.868 0.053 0.000 1.390 182 T HN 0.631 nan 8.240 nan 0.000 0.513 183 R N 1.778 122.305 120.500 0.044 0.000 2.698 183 R HA 0.276 4.615 4.340 -0.002 0.000 0.266 183 R C -1.786 174.536 176.300 0.036 0.000 1.026 183 R CA -0.803 55.316 56.100 0.032 0.000 1.102 183 R CB -0.054 30.256 30.300 0.017 0.000 0.978 183 R HN 0.483 nan 8.270 nan 0.000 0.436 184 P HA 0.049 nan 4.420 nan 0.000 0.278 184 P C -0.228 177.085 177.300 0.022 0.000 1.266 184 P CA -0.410 62.703 63.100 0.021 0.000 0.807 184 P CB 0.878 32.587 31.700 0.015 0.000 1.094 185 E N -0.188 120.013 120.200 0.002 0.000 2.153 185 E HA -0.033 4.316 4.350 -0.002 0.000 0.194 185 E C -0.256 176.336 176.600 -0.013 0.000 0.988 185 E CA 0.840 57.230 56.400 -0.016 0.000 0.811 185 E CB 0.123 29.804 29.700 -0.031 0.000 0.746 185 E HN 0.171 nan 8.360 nan 0.000 0.466 186 V N 2.047 121.960 119.914 -0.001 0.000 2.409 186 V HA 0.275 4.394 4.120 -0.002 0.000 0.290 186 V C -0.979 175.126 176.094 0.017 0.000 1.017 186 V CA -0.827 61.475 62.300 0.004 0.000 0.841 186 V CB 1.490 33.310 31.823 -0.005 0.000 1.003 186 V HN 0.144 nan 8.190 nan 0.000 0.426 187 L N 4.432 125.674 121.223 0.031 0.000 2.277 187 L HA 0.578 4.917 4.340 -0.002 0.000 0.284 187 L C 0.671 177.558 176.870 0.028 0.000 1.028 187 L CA 0.415 55.276 54.840 0.034 0.000 0.835 187 L CB 0.336 42.426 42.059 0.051 0.000 1.215 187 L HN 0.812 nan 8.230 nan 0.000 0.425 188 E N 4.182 124.394 120.200 0.019 0.000 2.360 188 E HA -0.273 4.076 4.350 -0.002 0.000 0.238 188 E C 1.061 177.670 176.600 0.015 0.000 1.186 188 E CA 0.701 57.111 56.400 0.015 0.000 0.719 188 E CB -1.298 28.411 29.700 0.016 0.000 1.236 188 E HN 1.229 nan 8.360 nan 0.000 0.386 189 G N -0.752 108.056 108.800 0.013 0.000 2.199 189 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.254 189 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.254 189 G C 0.264 175.172 174.900 0.014 0.000 0.982 189 G CA 0.351 45.457 45.100 0.010 0.000 0.632 189 G HN 0.281 nan 8.290 nan 0.000 0.529 190 L N 2.491 123.729 121.223 0.025 0.000 2.265 190 L HA 0.540 4.880 4.340 -0.002 0.000 0.288 190 L C 1.129 178.016 176.870 0.028 0.000 1.058 190 L CA -0.148 54.714 54.840 0.037 0.000 0.809 190 L CB 1.322 43.419 42.059 0.063 0.000 1.179 190 L HN 0.350 nan 8.230 nan 0.000 0.429 191 T N 0.039 114.593 114.554 0.000 0.000 2.918 191 T HA 0.532 4.881 4.350 -0.002 0.000 0.283 191 T C 0.073 174.704 174.700 -0.115 0.000 1.001 191 T CA -0.784 61.290 62.100 -0.044 0.000 1.041 191 T CB 1.870 70.703 68.868 -0.059 0.000 1.028 191 T HN 0.162 nan 8.240 nan 0.000 0.511 192 V N 3.538 123.337 119.914 -0.192 0.000 2.583 192 V HA 0.277 4.396 4.120 -0.002 0.000 0.287 192 V C -1.989 173.830 176.094 -0.458 0.000 1.051 192 V CA -1.749 60.286 62.300 -0.441 0.000 1.010 192 V CB 0.472 32.098 31.823 -0.328 0.000 0.988 192 V HN 0.834 nan 8.190 nan 0.000 0.478 193 P HA 0.065 nan 4.420 nan 0.000 0.260 193 P C -2.024 174.995 177.300 -0.468 0.000 1.172 193 P CA -0.650 62.135 63.100 -0.525 0.000 0.760 193 P CB 0.076 31.310 31.700 -0.777 0.000 0.773 194 P HA -0.219 nan 4.420 nan 0.000 0.217 194 P C 1.512 178.652 177.300 -0.268 0.000 1.151 194 P CA 0.922 63.879 63.100 -0.238 0.000 0.849 194 P CB -0.045 31.562 31.700 -0.154 0.000 0.787 195 V N -0.522 119.173 119.914 -0.364 0.000 2.392 195 V HA -0.231 3.888 4.120 -0.002 0.000 0.249 195 V C 1.976 177.879 176.094 -0.319 0.000 1.059 195 V CA 1.755 63.857 62.300 -0.330 0.000 1.051 195 V CB -1.029 30.509 31.823 -0.474 0.000 0.658 195 V HN 0.035 nan 8.190 nan 0.000 0.455 196 L N -0.647 120.315 121.223 -0.434 0.000 2.376 196 L HA -0.038 4.301 4.340 -0.002 0.000 0.219 196 L C 2.117 178.866 176.870 -0.202 0.000 1.133 196 L CA 0.826 55.487 54.840 -0.299 0.000 0.816 196 L CB -0.376 41.483 42.059 -0.335 0.000 0.933 196 L HN 0.341 nan 8.230 nan 0.000 0.449 197 M N -1.325 118.149 119.600 -0.210 0.000 2.371 197 M HA 0.076 4.555 4.480 -0.002 0.000 0.246 197 M C 2.291 178.491 176.300 -0.167 0.000 1.103 197 M CA 0.520 55.724 55.300 -0.161 0.000 1.010 197 M CB -0.358 32.153 32.600 -0.150 0.000 1.457 197 M HN 0.252 nan 8.290 nan 0.000 0.486 198 S N 0.095 115.678 115.700 -0.196 0.000 2.428 198 S HA 0.093 4.562 4.470 -0.002 0.000 0.230 198 S C 1.748 176.074 174.600 -0.457 0.000 1.014 198 S CA 1.138 59.163 58.200 -0.291 0.000 0.957 198 S CB -0.444 62.638 63.200 -0.196 0.000 0.784 198 S HN 0.627 nan 8.310 nan 0.000 0.499 199 G N 0.927 109.563 108.800 -0.274 0.000 2.179 199 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.260 199 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.260 199 G C -0.119 174.695 174.900 -0.144 0.000 0.977 199 G CA 0.335 45.314 45.100 -0.203 0.000 0.641 199 G HN 0.684 nan 8.290 nan 0.000 0.533 200 H N 0.720 119.797 119.070 0.012 0.000 3.008 200 H HA 0.226 4.781 4.556 -0.002 0.000 0.268 200 H C 1.580 176.957 175.328 0.081 0.000 1.323 200 H CA 0.146 56.220 56.048 0.044 0.000 1.401 200 H CB 0.241 30.016 29.762 0.023 0.000 1.556 200 H HN 0.420 nan 8.280 nan 0.000 0.502 201 H N 2.790 121.927 119.070 0.112 0.000 2.357 201 H HA -0.202 4.353 4.556 -0.002 0.000 0.296 201 H C 1.575 176.955 175.328 0.087 0.000 1.108 201 H CA 2.181 58.276 56.048 0.078 0.000 1.273 201 H CB 0.497 30.294 29.762 0.059 0.000 1.367 201 H HN 0.493 nan 8.280 nan 0.000 0.498 202 E N 0.435 120.837 120.200 0.336 0.000 2.046 202 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 202 E C 2.259 178.951 176.600 0.153 0.000 0.982 202 E CA 1.166 57.711 56.400 0.240 0.000 0.800 202 E CB -0.056 29.737 29.700 0.155 0.000 0.756 202 E HN 0.429 nan 8.360 nan 0.000 0.449 203 E N 0.190 120.475 120.200 0.142 0.000 2.110 203 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 203 E C 2.299 178.992 176.600 0.155 0.000 0.988 203 E CA 0.824 57.303 56.400 0.130 0.000 0.804 203 E CB -0.213 29.557 29.700 0.118 0.000 0.745 203 E HN 0.426 nan 8.360 nan 0.000 0.458 204 I N 0.578 121.217 120.570 0.115 0.000 2.202 204 I HA -0.238 3.932 4.170 -0.002 0.000 0.242 204 I C 2.808 179.014 176.117 0.148 0.000 1.091 204 I CA 0.891 62.253 61.300 0.104 0.000 1.368 204 I CB -0.243 37.758 38.000 0.002 0.000 1.058 204 I HN 0.023 nan 8.210 nan 0.000 0.410 205 R N 1.536 122.073 120.500 0.062 0.000 2.083 205 R HA -0.207 4.132 4.340 -0.002 0.000 0.237 205 R C 2.242 178.609 176.300 0.112 0.000 1.137 205 R CA 1.702 57.838 56.100 0.060 0.000 0.951 205 R CB -0.037 30.292 30.300 0.049 0.000 0.851 205 R HN 0.293 nan 8.270 nan 0.000 0.434 206 K N -0.917 119.562 120.400 0.131 0.000 2.057 206 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 206 K C 1.773 178.458 176.600 0.142 0.000 1.050 206 K CA 1.519 57.875 56.287 0.116 0.000 0.935 206 K CB -0.319 32.246 32.500 0.108 0.000 0.715 206 K HN 0.286 nan 8.250 nan 0.000 0.439 207 W N 2.324 123.641 121.300 0.028 0.000 2.355 207 W HA -0.156 4.503 4.660 -0.001 0.000 0.309 207 W C 1.931 178.474 176.519 0.041 0.000 1.206 207 W CA 1.445 58.810 57.345 0.033 0.000 1.284 207 W CB 0.033 29.512 29.460 0.032 0.000 1.145 207 W HN -0.105 nan 8.180 nan 0.000 0.502 208 R N -0.385 120.279 120.500 0.273 0.000 2.081 208 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 208 R C 2.144 178.417 176.300 -0.045 0.000 1.131 208 R CA 1.650 57.818 56.100 0.113 0.000 0.960 208 R CB -1.103 29.332 30.300 0.226 0.000 0.856 208 R HN 0.230 nan 8.270 nan 0.000 0.436 209 L N 1.676 122.897 121.223 -0.004 0.000 2.046 209 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 209 L C 2.206 179.029 176.870 -0.078 0.000 1.077 209 L CA 1.854 56.681 54.840 -0.022 0.000 0.747 209 L CB -0.438 41.626 42.059 0.007 0.000 0.896 209 L HN -0.003 nan 8.230 nan 0.000 0.432 210 K N -1.288 119.039 120.400 -0.121 0.000 2.032 210 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 210 K C 2.062 178.534 176.600 -0.214 0.000 1.048 210 K CA 1.569 57.762 56.287 -0.157 0.000 0.927 210 K CB -0.047 32.349 32.500 -0.173 0.000 0.712 210 K HN 0.386 nan 8.250 nan 0.000 0.441 211 Q N 0.165 119.739 119.800 -0.377 0.000 2.119 211 Q HA -0.121 4.218 4.340 -0.002 0.000 0.201 211 Q C 2.224 178.110 176.000 -0.190 0.000 0.972 211 Q CA 1.445 57.020 55.803 -0.380 0.000 0.847 211 Q CB -0.461 27.869 28.738 -0.680 0.000 0.903 211 Q HN 0.303 nan 8.270 nan 0.000 0.433 212 S N 0.345 115.958 115.700 -0.145 0.000 2.368 212 S HA -0.062 4.407 4.470 -0.002 0.000 0.225 212 S C 2.022 176.605 174.600 -0.029 0.000 1.030 212 S CA 0.632 58.789 58.200 -0.071 0.000 0.999 212 S CB -0.097 63.080 63.200 -0.038 0.000 0.844 212 S HN 0.306 nan 8.310 nan 0.000 0.459 213 L N 1.055 122.261 121.223 -0.029 0.000 2.056 213 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 213 L C 2.946 179.859 176.870 0.070 0.000 1.078 213 L CA 1.740 56.585 54.840 0.008 0.000 0.749 213 L CB -0.588 41.456 42.059 -0.025 0.000 0.901 213 L HN 0.469 nan 8.230 nan 0.000 0.433 214 Q N 0.363 120.194 119.800 0.052 0.000 2.050 214 Q HA -0.271 4.068 4.340 -0.002 0.000 0.202 214 Q C 2.381 178.492 176.000 0.186 0.000 0.980 214 Q CA 1.743 57.650 55.803 0.173 0.000 0.840 214 Q CB 0.010 28.810 28.738 0.103 0.000 0.898 214 Q HN 0.314 nan 8.270 nan 0.000 0.424 215 R N -0.686 119.851 120.500 0.062 0.000 2.092 215 R HA -0.091 4.248 4.340 -0.002 0.000 0.231 215 R C 2.031 178.344 176.300 0.022 0.000 1.119 215 R CA 1.837 57.949 56.100 0.020 0.000 0.970 215 R CB -0.144 30.139 30.300 -0.029 0.000 0.864 215 R HN 0.242 nan 8.270 nan 0.000 0.440 216 T N -0.207 114.377 114.554 0.050 0.000 2.777 216 T HA -0.180 4.169 4.350 -0.002 0.000 0.266 216 T C 1.016 175.771 174.700 0.092 0.000 1.040 216 T CA 1.362 63.494 62.100 0.054 0.000 1.141 216 T CB -0.366 68.537 68.868 0.059 0.000 0.868 216 T HN 0.519 nan 8.240 nan 0.000 0.444 217 W N 1.859 123.130 121.300 -0.049 0.000 2.355 217 W HA 0.012 4.670 4.660 -0.002 0.000 0.309 217 W C 1.607 178.084 176.519 -0.069 0.000 1.206 217 W CA 0.763 58.074 57.345 -0.058 0.000 1.284 217 W CB -0.661 28.758 29.460 -0.070 0.000 1.145 217 W HN 0.171 nan 8.180 nan 0.000 0.502 218 L N 0.160 121.175 121.223 -0.346 0.000 2.131 218 L HA -0.036 4.303 4.340 -0.002 0.000 0.206 218 L C 2.629 179.308 176.870 -0.318 0.000 1.087 218 L CA 1.355 55.853 54.840 -0.569 0.000 0.767 218 L CB -0.619 41.224 42.059 -0.360 0.000 0.917 218 L HN -0.072 nan 8.230 nan 0.000 0.441 219 R N -0.899 119.501 120.500 -0.167 0.000 2.167 219 R HA 0.163 4.502 4.340 -0.002 0.000 0.201 219 R C 0.508 176.761 176.300 -0.079 0.000 1.024 219 R CA 0.188 56.222 56.100 -0.109 0.000 1.053 219 R CB 0.477 30.737 30.300 -0.067 0.000 0.987 219 R HN 0.029 nan 8.270 nan 0.000 0.493 220 R N 0.938 121.405 120.500 -0.054 0.000 2.701 220 R HA 0.182 4.521 4.340 -0.002 0.000 0.281 220 R C -2.229 174.071 176.300 0.000 0.000 1.367 220 R CA -1.470 54.616 56.100 -0.023 0.000 1.510 220 R CB 1.066 31.365 30.300 -0.002 0.000 1.306 220 R HN 0.099 nan 8.270 nan 0.000 0.682 221 P HA -0.168 nan 4.420 nan 0.000 0.220 221 P C 0.285 177.615 177.300 0.050 0.000 1.144 221 P CA 1.219 64.347 63.100 0.047 0.000 0.800 221 P CB 0.551 32.260 31.700 0.016 0.000 0.772 222 E N 0.282 120.497 120.200 0.024 0.000 2.153 222 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 222 E C 2.168 178.788 176.600 0.033 0.000 0.988 222 E CA 0.815 57.231 56.400 0.026 0.000 0.811 222 E CB -1.124 28.586 29.700 0.015 0.000 0.746 222 E HN 0.309 nan 8.360 nan 0.000 0.466 223 L N 0.099 121.344 121.223 0.036 0.000 2.201 223 L HA -0.101 4.238 4.340 -0.002 0.000 0.212 223 L C 2.060 178.956 176.870 0.043 0.000 1.105 223 L CA 0.657 55.520 54.840 0.040 0.000 0.775 223 L CB -0.341 41.741 42.059 0.039 0.000 0.913 223 L HN 0.189 nan 8.230 nan 0.000 0.440 224 L N -0.510 120.745 121.223 0.052 0.000 2.109 224 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 224 L C 0.771 177.666 176.870 0.040 0.000 1.086 224 L CA 0.542 55.413 54.840 0.051 0.000 0.760 224 L CB -0.339 41.764 42.059 0.073 0.000 0.910 224 L HN 0.207 nan 8.230 nan 0.000 0.437 225 E N 0.600 120.825 120.200 0.041 0.000 2.328 225 E HA 0.219 4.568 4.350 -0.002 0.000 0.265 225 E C 0.773 177.390 176.600 0.028 0.000 1.057 225 E CA 0.612 57.031 56.400 0.032 0.000 0.916 225 E CB 0.326 30.044 29.700 0.030 0.000 0.993 225 E HN 0.366 nan 8.360 nan 0.000 0.446 226 G N 3.322 112.137 108.800 0.025 0.000 2.154 226 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.186 226 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.186 226 G C -0.272 174.643 174.900 0.026 0.000 1.000 226 G CA -0.490 44.625 45.100 0.024 0.000 0.664 226 G HN 0.471 nan 8.290 nan 0.000 0.513 227 L N 0.688 121.925 121.223 0.024 0.000 2.476 227 L HA 0.761 5.100 4.340 -0.002 0.000 0.269 227 L C 0.168 177.049 176.870 0.018 0.000 0.965 227 L CA -0.595 54.259 54.840 0.024 0.000 0.845 227 L CB 1.764 43.840 42.059 0.028 0.000 1.259 227 L HN 0.431 nan 8.230 nan 0.000 0.403 228 A N 6.653 129.483 122.820 0.015 0.000 2.666 228 A HA 0.436 4.755 4.320 -0.002 0.000 0.312 228 A C 0.085 177.674 177.584 0.008 0.000 1.471 228 A CA -0.435 51.608 52.037 0.010 0.000 1.134 228 A CB -0.470 18.535 19.000 0.010 0.000 1.129 228 A HN 0.727 nan 8.150 nan 0.000 0.539 229 L N 1.780 123.006 121.223 0.005 0.000 2.503 229 L HA 0.061 4.400 4.340 -0.002 0.000 0.287 229 L C 1.613 178.483 176.870 0.000 0.000 1.252 229 L CA 0.174 55.015 54.840 0.002 0.000 0.835 229 L CB -0.002 42.052 42.059 -0.007 0.000 1.099 229 L HN 0.797 nan 8.230 nan 0.000 0.516 230 T N -2.729 111.827 114.554 0.003 0.000 2.766 230 T HA 0.039 4.388 4.350 -0.002 0.000 0.295 230 T C 0.798 175.496 174.700 -0.003 0.000 1.024 230 T CA -0.729 61.373 62.100 0.003 0.000 1.018 230 T CB 0.851 69.724 68.868 0.008 0.000 1.002 230 T HN 0.537 nan 8.240 nan 0.000 0.532 231 D N 0.126 120.524 120.400 -0.002 0.000 2.104 231 D HA -0.136 4.503 4.640 -0.002 0.000 0.194 231 D C 1.831 178.126 176.300 -0.009 0.000 0.994 231 D CA 1.587 55.583 54.000 -0.006 0.000 0.830 231 D CB -0.261 40.538 40.800 -0.003 0.000 0.959 231 D HN 0.880 nan 8.370 nan 0.000 0.452 232 E N 0.529 120.727 120.200 -0.003 0.000 2.051 232 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 232 E C 2.043 178.637 176.600 -0.011 0.000 0.991 232 E CA 1.011 57.410 56.400 -0.002 0.000 0.799 232 E CB 0.096 29.801 29.700 0.009 0.000 0.748 232 E HN 0.305 nan 8.360 nan 0.000 0.449 233 Q N -0.046 119.748 119.800 -0.011 0.000 2.096 233 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 233 Q C 2.320 178.296 176.000 -0.039 0.000 0.982 233 Q CA 1.634 57.425 55.803 -0.021 0.000 0.850 233 Q CB -0.116 28.614 28.738 -0.012 0.000 0.901 233 Q HN 0.180 nan 8.270 nan 0.000 0.422 234 R N 0.635 121.113 120.500 -0.038 0.000 2.096 234 R HA -0.136 4.204 4.340 -0.002 0.000 0.235 234 R C 2.264 178.525 176.300 -0.064 0.000 1.127 234 R CA 1.383 57.450 56.100 -0.055 0.000 0.968 234 R CB -0.154 30.121 30.300 -0.042 0.000 0.861 234 R HN 0.125 nan 8.270 nan 0.000 0.440 235 K N 1.012 121.384 120.400 -0.046 0.000 2.025 235 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 235 K C 1.982 178.549 176.600 -0.054 0.000 1.049 235 K CA 1.201 57.461 56.287 -0.045 0.000 0.933 235 K CB -0.027 32.458 32.500 -0.026 0.000 0.714 235 K HN 0.108 nan 8.250 nan 0.000 0.438 236 L N 0.920 122.113 121.223 -0.049 0.000 2.056 236 L HA -0.176 4.163 4.340 -0.002 0.000 0.207 236 L C 2.522 179.339 176.870 -0.089 0.000 1.078 236 L CA 0.439 55.246 54.840 -0.055 0.000 0.749 236 L CB -0.460 41.573 42.059 -0.044 0.000 0.901 236 L HN 0.259 nan 8.230 nan 0.000 0.433 237 L N 0.399 121.556 121.223 -0.109 0.000 2.046 237 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 237 L C 2.547 179.272 176.870 -0.243 0.000 1.077 237 L CA 1.809 56.545 54.840 -0.174 0.000 0.747 237 L CB -0.643 41.309 42.059 -0.178 0.000 0.896 237 L HN 0.139 nan 8.230 nan 0.000 0.432 238 K N -0.427 119.860 120.400 -0.189 0.000 2.063 238 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 238 K C 1.929 178.435 176.600 -0.156 0.000 1.048 238 K CA 1.962 58.137 56.287 -0.187 0.000 0.928 238 K CB -0.154 32.272 32.500 -0.123 0.000 0.713 238 K HN 0.520 nan 8.250 nan 0.000 0.442 239 E N -0.022 120.114 120.200 -0.107 0.000 2.051 239 E HA -0.198 4.152 4.350 -0.002 0.000 0.192 239 E C 2.037 178.597 176.600 -0.066 0.000 0.991 239 E CA 1.089 57.449 56.400 -0.068 0.000 0.799 239 E CB -0.164 29.511 29.700 -0.041 0.000 0.748 239 E HN 0.451 nan 8.360 nan 0.000 0.449 240 A N 1.444 124.211 122.820 -0.089 0.000 1.908 240 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 240 A C 2.086 179.639 177.584 -0.052 0.000 1.181 240 A CA 1.586 53.594 52.037 -0.049 0.000 0.627 240 A CB -0.523 18.445 19.000 -0.054 0.000 0.818 240 A HN 0.200 nan 8.150 nan 0.000 0.445 241 Q N -0.683 118.948 119.800 -0.282 0.000 2.084 241 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 241 Q C 2.422 178.369 176.000 -0.087 0.000 0.978 241 Q CA 1.386 56.925 55.803 -0.440 0.000 0.844 241 Q CB -0.396 27.857 28.738 -0.808 0.000 0.898 241 Q HN 0.688 nan 8.270 nan 0.000 0.426 242 A N 1.410 124.185 122.820 -0.074 0.000 1.898 242 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 242 A C 1.833 179.446 177.584 0.049 0.000 1.181 242 A CA 1.441 53.474 52.037 -0.007 0.000 0.620 242 A CB -0.331 18.654 19.000 -0.025 0.000 0.819 242 A HN 0.335 nan 8.150 nan 0.000 0.442 243 E N -1.317 118.915 120.200 0.053 0.000 2.106 243 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 243 E C 2.056 178.725 176.600 0.116 0.000 0.984 243 E CA 0.967 57.408 56.400 0.069 0.000 0.806 243 E CB -0.339 29.394 29.700 0.055 0.000 0.750 243 E HN 0.762 nan 8.360 nan 0.000 0.458 244 H N 1.649 120.772 119.070 0.088 0.000 2.353 244 H HA -0.076 4.480 4.556 -0.001 0.000 0.300 244 H C 1.492 176.890 175.328 0.117 0.000 1.090 244 H CA 1.790 57.922 56.048 0.139 0.000 1.327 244 H CB 0.071 30.009 29.762 0.294 0.000 1.383 244 H HN 0.199 nan 8.280 nan 0.000 0.508 245 N N 0.171 119.078 118.700 0.345 0.000 2.048 245 N HA -0.109 4.630 4.740 -0.002 0.000 0.193 245 N C 1.181 176.760 175.510 0.115 0.000 1.061 245 N CA 1.111 54.305 53.050 0.241 0.000 0.849 245 N CB -0.074 38.520 38.487 0.178 0.000 1.044 245 N HN 0.280 nan 8.380 nan 0.000 0.429 246 S N 0.000 115.749 115.700 0.082 0.000 2.498 246 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 246 S CA 0.000 58.228 58.200 0.047 0.000 1.107 246 S CB 0.000 63.222 63.200 0.037 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517