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 2ql6_1_O DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.653 176.600 0.088 0.000 0.988 2 K CA 0.000 56.319 56.287 0.052 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 T N -1.425 113.209 114.554 0.132 0.000 2.893 3 T HA 0.646 5.000 4.350 0.007 0.000 0.293 3 T C -1.135 173.752 174.700 0.311 0.000 1.027 3 T CA -0.607 61.639 62.100 0.244 0.000 0.988 3 T CB 1.792 70.819 68.868 0.265 0.000 1.043 3 T HN 0.055 nan 8.240 nan 0.000 0.461 4 F N 3.258 123.338 119.950 0.216 0.000 2.411 4 F HA 0.627 5.159 4.527 0.008 0.000 0.352 4 F C -0.710 175.183 175.800 0.155 0.000 1.123 4 F CA -1.390 56.707 58.000 0.162 0.000 1.044 4 F CB 0.904 39.987 39.000 0.139 0.000 1.135 4 F HN 0.461 nan 8.300 nan 0.000 0.461 5 I N 7.739 128.239 120.570 -0.116 0.000 2.362 5 I HA 0.370 4.544 4.170 0.007 0.000 0.289 5 I C -0.354 175.785 176.117 0.037 0.000 0.994 5 I CA -0.630 60.657 61.300 -0.022 0.000 1.158 5 I CB 1.323 39.299 38.000 -0.040 0.000 1.315 5 I HN 0.471 nan 8.210 nan 0.000 0.451 6 I N 4.774 125.457 120.570 0.188 0.000 2.433 6 I HA 0.553 4.728 4.170 0.007 0.000 0.292 6 I C 0.570 176.833 176.117 0.244 0.000 1.001 6 I CA -0.380 61.069 61.300 0.249 0.000 1.119 6 I CB 2.224 40.431 38.000 0.345 0.000 1.289 6 I HN 0.634 nan 8.210 nan 0.000 0.438 7 G N 6.714 115.540 108.800 0.042 0.000 2.379 7 G HA2 0.783 4.747 3.960 0.007 0.000 0.327 7 G HA3 0.783 4.747 3.960 0.007 0.000 0.327 7 G C -0.752 174.170 174.900 0.038 0.000 1.145 7 G CA -0.385 44.548 45.100 -0.278 0.000 0.905 7 G HN 0.518 nan 8.290 nan 0.000 0.466 8 I N 2.046 122.629 120.570 0.021 0.000 2.542 8 I HA 0.263 4.437 4.170 0.007 0.000 0.278 8 I C 0.076 176.150 176.117 -0.073 0.000 1.069 8 I CA -0.363 60.992 61.300 0.092 0.000 1.100 8 I CB 1.609 39.668 38.000 0.099 0.000 1.204 8 I HN 0.487 nan 8.210 nan 0.000 0.470 9 S N 3.794 119.408 115.700 -0.143 0.000 2.776 9 S HA 1.020 5.494 4.470 0.007 0.000 0.306 9 S C -0.219 174.135 174.600 -0.410 0.000 1.114 9 S CA 0.045 58.070 58.200 -0.292 0.000 0.973 9 S CB 2.106 64.941 63.200 -0.609 0.000 1.250 9 S HN 0.945 nan 8.310 nan 0.000 0.549 10 G N -0.362 108.173 108.800 -0.442 0.000 2.347 10 G HA2 0.233 4.197 3.960 0.007 0.000 0.321 10 G HA3 0.233 4.197 3.960 0.007 0.000 0.321 10 G C -0.777 174.037 174.900 -0.143 0.000 1.412 10 G CA -0.262 44.387 45.100 -0.751 0.000 0.990 10 G HN 1.092 nan 8.290 nan 0.000 0.637 11 V N -0.108 119.694 119.914 -0.186 0.000 3.484 11 V HA 0.503 4.628 4.120 0.007 0.000 0.304 11 V C 1.614 177.691 176.094 -0.028 0.000 1.116 11 V CA 1.169 63.347 62.300 -0.203 0.000 1.187 11 V CB 1.379 32.756 31.823 -0.743 0.000 1.062 11 V HN 1.618 nan 8.190 nan 0.000 0.489 12 T N 3.628 118.204 114.554 0.038 0.000 2.940 12 T HA 0.086 4.440 4.350 0.007 0.000 0.309 12 T C 0.753 175.493 174.700 0.066 0.000 1.056 12 T CA 1.069 63.205 62.100 0.060 0.000 1.137 12 T CB -0.687 68.210 68.868 0.049 0.000 0.976 12 T HN 1.084 nan 8.240 nan 0.000 0.547 13 N N 1.308 120.045 118.700 0.062 0.000 2.741 13 N HA -0.219 4.525 4.740 0.007 0.000 0.251 13 N C 1.115 176.635 175.510 0.018 0.000 1.112 13 N CA 1.122 54.197 53.050 0.042 0.000 0.750 13 N CB -1.414 37.102 38.487 0.047 0.000 1.119 13 N HN 0.674 nan 8.380 nan 0.000 0.561 14 S N -1.770 113.932 115.700 0.004 0.000 2.481 14 S HA 0.265 4.740 4.470 0.007 0.000 0.231 14 S C 1.596 176.193 174.600 -0.005 0.000 0.996 14 S CA 0.749 58.942 58.200 -0.011 0.000 0.942 14 S CB 0.468 63.632 63.200 -0.061 0.000 0.768 14 S HN 1.112 nan 8.310 nan 0.000 0.520 15 G N 1.040 109.839 108.800 -0.002 0.000 2.145 15 G HA2 -0.166 3.798 3.960 0.007 0.000 0.145 15 G HA3 -0.166 3.798 3.960 0.007 0.000 0.145 15 G C 0.567 175.468 174.900 0.001 0.000 1.017 15 G CA 0.110 45.210 45.100 0.000 0.000 0.682 15 G HN 0.426 nan 8.290 nan 0.000 0.504 16 K N -0.272 120.129 120.400 0.002 0.000 2.026 16 K HA -0.053 4.271 4.320 0.007 0.000 0.208 16 K C 2.527 179.138 176.600 0.018 0.000 1.048 16 K CA 1.816 58.108 56.287 0.008 0.000 0.929 16 K CB -0.256 32.249 32.500 0.009 0.000 0.713 16 K HN 0.298 nan 8.250 nan 0.000 0.439 17 T N 0.825 115.391 114.554 0.020 0.000 2.788 17 T HA -0.109 4.245 4.350 0.007 0.000 0.268 17 T C 1.877 176.579 174.700 0.003 0.000 1.044 17 T CA 1.710 63.820 62.100 0.018 0.000 1.139 17 T CB -0.270 68.607 68.868 0.015 0.000 0.867 17 T HN 0.283 nan 8.240 nan 0.000 0.454 18 T N 2.044 116.595 114.554 -0.005 0.000 2.904 18 T HA 0.051 4.405 4.350 0.007 0.000 0.267 18 T C 1.811 176.501 174.700 -0.017 0.000 1.059 18 T CA 0.467 62.555 62.100 -0.020 0.000 1.137 18 T CB -0.283 68.572 68.868 -0.022 0.000 0.879 18 T HN 0.107 nan 8.240 nan 0.000 0.467 19 L N 1.622 122.849 121.223 0.007 0.000 2.072 19 L HA 0.266 4.610 4.340 0.007 0.000 0.205 19 L C 2.566 179.463 176.870 0.045 0.000 1.079 19 L CA 1.541 56.400 54.840 0.032 0.000 0.752 19 L CB -1.230 40.844 42.059 0.027 0.000 0.906 19 L HN 0.196 nan 8.230 nan 0.000 0.436 20 A N -0.394 122.446 122.820 0.034 0.000 1.883 20 A HA -0.191 4.134 4.320 0.007 0.000 0.217 20 A C 2.231 179.832 177.584 0.029 0.000 1.186 20 A CA 1.724 53.788 52.037 0.044 0.000 0.624 20 A CB -0.498 18.526 19.000 0.040 0.000 0.822 20 A HN 0.370 nan 8.150 nan 0.000 0.444 21 K N 0.380 120.778 120.400 -0.004 0.000 2.026 21 K HA -0.117 4.208 4.320 0.007 0.000 0.208 21 K C 1.752 178.306 176.600 -0.077 0.000 1.048 21 K CA 1.397 57.663 56.287 -0.035 0.000 0.929 21 K CB -0.776 31.693 32.500 -0.051 0.000 0.713 21 K HN 0.505 nan 8.250 nan 0.000 0.439 22 N N 1.265 119.893 118.700 -0.120 0.000 2.025 22 N HA -0.136 4.608 4.740 0.007 0.000 0.194 22 N C 2.109 177.545 175.510 -0.124 0.000 1.044 22 N CA 1.159 54.028 53.050 -0.301 0.000 0.851 22 N CB -0.597 37.562 38.487 -0.547 0.000 1.036 22 N HN 0.116 nan 8.380 nan 0.000 0.422 23 L N 1.216 122.526 121.223 0.144 0.000 2.013 23 L HA -0.259 4.085 4.340 0.007 0.000 0.212 23 L C 2.740 179.723 176.870 0.188 0.000 1.073 23 L CA 1.504 56.534 54.840 0.317 0.000 0.753 23 L CB -0.672 41.541 42.059 0.255 0.000 0.890 23 L HN 0.288 nan 8.230 nan 0.000 0.432 24 Q N 0.813 120.668 119.800 0.092 0.000 2.077 24 Q HA -0.265 4.080 4.340 0.007 0.000 0.206 24 Q C 2.131 178.135 176.000 0.007 0.000 0.989 24 Q CA 2.020 57.858 55.803 0.058 0.000 0.853 24 Q CB -0.039 28.716 28.738 0.028 0.000 0.907 24 Q HN 0.399 nan 8.270 nan 0.000 0.418 25 K N -0.840 119.505 120.400 -0.091 0.000 2.063 25 K HA -0.177 4.147 4.320 0.007 0.000 0.208 25 K C 1.631 178.043 176.600 -0.312 0.000 1.048 25 K CA 1.723 57.861 56.287 -0.248 0.000 0.928 25 K CB -0.165 32.077 32.500 -0.430 0.000 0.713 25 K HN 0.515 nan 8.250 nan 0.000 0.442 26 H N -0.584 118.492 119.070 0.009 0.000 2.551 26 H HA 0.234 4.780 4.556 -0.016 0.000 0.271 26 H C -0.115 175.341 175.328 0.214 0.000 0.984 26 H CA -0.123 55.975 56.048 0.084 0.000 1.164 26 H CB 0.261 30.029 29.762 0.010 0.000 1.437 26 H HN -0.057 nan 8.280 nan 0.000 0.550 27 L N 3.219 124.598 121.223 0.261 0.000 2.309 27 L HA 0.357 4.701 4.340 0.007 0.000 0.282 27 L C -2.164 174.806 176.870 0.168 0.000 1.036 27 L CA -2.157 52.839 54.840 0.261 0.000 0.806 27 L CB 1.674 43.882 42.059 0.248 0.000 1.220 27 L HN 0.012 nan 8.230 nan 0.000 0.429 28 P HA 0.112 nan 4.420 nan 0.000 0.284 28 P C -0.454 176.919 177.300 0.121 0.000 1.253 28 P CA -0.322 62.846 63.100 0.114 0.000 0.800 28 P CB 0.999 32.756 31.700 0.095 0.000 0.961 29 N N 0.120 118.889 118.700 0.115 0.000 2.725 29 N HA -0.184 4.561 4.740 0.007 0.000 0.251 29 N C -1.216 174.413 175.510 0.199 0.000 1.031 29 N CA 0.406 53.540 53.050 0.140 0.000 0.720 29 N CB -1.665 36.894 38.487 0.121 0.000 0.930 29 N HN 0.529 nan 8.380 nan 0.000 0.543 30 C N 0.804 120.213 119.300 0.180 0.000 2.345 30 C HA 0.810 5.274 4.460 0.007 0.000 0.323 30 C C 0.428 175.518 174.990 0.167 0.000 1.276 30 C CA -0.238 58.892 59.018 0.187 0.000 1.543 30 C CB 0.727 28.560 27.740 0.155 0.000 2.211 30 C HN 0.515 nan 8.230 nan 0.000 0.493 31 S N 2.563 118.356 115.700 0.155 0.000 2.689 31 S HA 0.870 5.344 4.470 0.007 0.000 0.306 31 S C -1.056 173.533 174.600 -0.018 0.000 1.104 31 S CA -0.563 57.693 58.200 0.094 0.000 0.973 31 S CB 1.861 65.160 63.200 0.166 0.000 1.121 31 S HN 0.722 nan 8.310 nan 0.000 0.523 32 V N 1.682 121.590 119.914 -0.011 0.000 2.841 32 V HA 0.561 4.685 4.120 0.007 0.000 0.310 32 V C -1.179 174.915 176.094 0.001 0.000 1.090 32 V CA -0.539 61.754 62.300 -0.012 0.000 0.930 32 V CB 1.732 33.570 31.823 0.025 0.000 1.014 32 V HN 0.740 nan 8.190 nan 0.000 0.425 33 I N 2.297 122.870 120.570 0.004 0.000 2.466 33 I HA 0.480 4.654 4.170 0.007 0.000 0.289 33 I C -0.204 175.974 176.117 0.101 0.000 1.026 33 I CA -0.330 61.011 61.300 0.068 0.000 1.078 33 I CB 2.246 40.258 38.000 0.020 0.000 1.249 33 I HN 0.475 nan 8.210 nan 0.000 0.429 34 S N 4.169 119.969 115.700 0.167 0.000 2.442 34 S HA 0.153 4.627 4.470 0.007 0.000 0.297 34 S C 0.734 175.484 174.600 0.250 0.000 1.131 34 S CA -0.498 57.800 58.200 0.163 0.000 1.092 34 S CB 1.702 64.985 63.200 0.138 0.000 0.998 34 S HN 0.729 nan 8.310 nan 0.000 0.478 35 Q N 2.303 122.203 119.800 0.166 0.000 2.364 35 Q HA -0.153 4.191 4.340 0.007 0.000 0.207 35 Q C 0.461 176.575 176.000 0.190 0.000 0.970 35 Q CA 1.381 57.264 55.803 0.133 0.000 0.888 35 Q CB 0.059 28.789 28.738 -0.014 0.000 0.951 35 Q HN 0.689 nan 8.270 nan 0.000 0.469 36 D N 0.648 121.191 120.400 0.238 0.000 2.312 36 D HA -0.110 4.535 4.640 0.007 0.000 0.211 36 D C 0.599 177.093 176.300 0.323 0.000 0.964 36 D CA 0.621 54.827 54.000 0.344 0.000 0.877 36 D CB 0.074 41.103 40.800 0.382 0.000 0.924 36 D HN 0.364 nan 8.370 nan 0.000 0.515 37 D N -0.091 120.417 120.400 0.180 0.000 2.363 37 D HA -0.036 4.608 4.640 0.007 0.000 0.226 37 D C 0.641 176.725 176.300 -0.361 0.000 1.020 37 D CA 0.294 54.244 54.000 -0.083 0.000 0.892 37 D CB -0.058 40.604 40.800 -0.230 0.000 0.900 37 D HN 0.283 nan 8.370 nan 0.000 0.531 38 F N -0.511 119.465 119.950 0.043 0.000 2.708 38 F HA 0.246 4.777 4.527 0.006 0.000 0.300 38 F C 0.431 176.229 175.800 -0.003 0.000 1.118 38 F CA -0.660 57.338 58.000 -0.004 0.000 1.307 38 F CB -0.042 38.910 39.000 -0.080 0.000 0.986 38 F HN -0.266 nan 8.300 nan 0.000 0.522 39 F N 1.456 121.511 119.950 0.175 0.000 2.459 39 F HA 0.208 4.738 4.527 0.006 0.000 0.346 39 F C 1.093 176.981 175.800 0.147 0.000 1.128 39 F CA -0.257 57.859 58.000 0.194 0.000 1.268 39 F CB 0.585 39.712 39.000 0.210 0.000 1.161 39 F HN -0.175 nan 8.300 nan 0.000 0.583 40 K N 4.211 124.836 120.400 0.374 0.000 2.202 40 K HA 0.205 4.529 4.320 0.007 0.000 0.264 40 K C -2.256 174.475 176.600 0.219 0.000 1.010 40 K CA -1.544 54.877 56.287 0.224 0.000 0.940 40 K CB 0.114 32.707 32.500 0.156 0.000 0.983 40 K HN 0.299 nan 8.250 nan 0.000 0.475 41 P HA -0.069 nan 4.420 nan 0.000 0.269 41 P C 0.113 177.479 177.300 0.109 0.000 1.209 41 P CA 0.291 63.460 63.100 0.114 0.000 0.776 41 P CB 0.762 32.506 31.700 0.073 0.000 0.876 42 E N 1.747 122.018 120.200 0.117 0.000 2.187 42 E HA -0.228 4.126 4.350 0.007 0.000 0.199 42 E C 1.521 178.153 176.600 0.053 0.000 1.004 42 E CA 1.864 58.334 56.400 0.118 0.000 0.813 42 E CB -0.071 29.691 29.700 0.104 0.000 0.736 42 E HN 0.543 nan 8.360 nan 0.000 0.468 43 S N -0.618 115.107 115.700 0.043 0.000 2.561 43 S HA -0.026 4.448 4.470 0.007 0.000 0.225 43 S C 1.268 175.878 174.600 0.017 0.000 0.977 43 S CA 0.432 58.647 58.200 0.025 0.000 0.926 43 S CB 0.161 63.376 63.200 0.025 0.000 0.769 43 S HN 0.261 nan 8.310 nan 0.000 0.533 44 E N 0.221 120.433 120.200 0.021 0.000 2.498 44 E HA 0.250 4.604 4.350 0.007 0.000 0.203 44 E C -0.330 176.260 176.600 -0.018 0.000 1.013 44 E CA -0.250 56.159 56.400 0.015 0.000 0.927 44 E CB 0.372 30.095 29.700 0.039 0.000 1.012 44 E HN 0.447 nan 8.360 nan 0.000 0.482 45 I N 1.959 122.489 120.570 -0.066 0.000 2.532 45 I HA 0.170 4.344 4.170 0.007 0.000 0.292 45 I C 0.561 176.607 176.117 -0.118 0.000 1.014 45 I CA -0.119 61.074 61.300 -0.177 0.000 1.340 45 I CB 0.819 38.538 38.000 -0.468 0.000 1.422 45 I HN -0.063 nan 8.210 nan 0.000 0.528 46 E N 2.295 122.430 120.200 -0.108 0.000 2.221 46 E HA 0.468 4.822 4.350 0.007 0.000 0.268 46 E C -0.458 176.118 176.600 -0.041 0.000 0.933 46 E CA -0.721 55.649 56.400 -0.050 0.000 0.809 46 E CB 2.052 31.742 29.700 -0.016 0.000 1.190 46 E HN 0.634 nan 8.360 nan 0.000 0.406 47 T N -0.537 114.011 114.554 -0.010 0.000 2.779 47 T HA 0.253 4.608 4.350 0.007 0.000 0.280 47 T C -0.231 174.486 174.700 0.029 0.000 0.987 47 T CA -1.120 60.990 62.100 0.016 0.000 0.966 47 T CB 0.883 69.758 68.868 0.013 0.000 0.933 47 T HN 0.435 nan 8.240 nan 0.000 0.442 48 D N 3.112 123.551 120.400 0.065 0.000 2.372 48 D HA 0.151 4.795 4.640 0.007 0.000 0.243 48 D C 1.246 177.560 176.300 0.023 0.000 1.297 48 D CA -0.592 53.449 54.000 0.068 0.000 0.958 48 D CB 0.669 41.550 40.800 0.135 0.000 1.114 48 D HN 0.619 nan 8.370 nan 0.000 0.496 49 K N -0.493 119.920 120.400 0.022 0.000 2.089 49 K HA -0.175 4.149 4.320 0.007 0.000 0.210 49 K C 1.270 177.836 176.600 -0.056 0.000 1.048 49 K CA 1.645 57.928 56.287 -0.006 0.000 0.926 49 K CB -0.407 32.099 32.500 0.010 0.000 0.714 49 K HN 0.382 nan 8.250 nan 0.000 0.448 50 N N 0.374 119.017 118.700 -0.094 0.000 2.434 50 N HA 0.007 4.752 4.740 0.007 0.000 0.196 50 N C 0.327 175.564 175.510 -0.456 0.000 1.183 50 N CA 0.942 53.835 53.050 -0.263 0.000 0.849 50 N CB 0.724 39.031 38.487 -0.300 0.000 0.992 50 N HN 0.406 nan 8.380 nan 0.000 0.460 51 G N 1.100 109.754 108.800 -0.243 0.000 2.324 51 G HA2 -0.273 3.691 3.960 0.007 0.000 0.292 51 G HA3 -0.273 3.691 3.960 0.007 0.000 0.292 51 G C -0.521 174.286 174.900 -0.156 0.000 1.079 51 G CA -0.325 44.663 45.100 -0.186 0.000 1.026 51 G HN 0.382 nan 8.290 nan 0.000 0.506 52 F N -0.405 119.577 119.950 0.053 0.000 2.507 52 F HA 0.485 5.017 4.527 0.008 0.000 0.328 52 F C 0.978 176.775 175.800 -0.006 0.000 1.136 52 F CA -1.363 56.694 58.000 0.095 0.000 0.930 52 F CB 1.452 40.507 39.000 0.092 0.000 1.166 52 F HN -0.024 nan 8.300 nan 0.000 0.436 53 L N 4.512 125.880 121.223 0.242 0.000 2.455 53 L HA 0.058 4.402 4.340 0.007 0.000 0.272 53 L C 0.246 177.046 176.870 -0.117 0.000 1.174 53 L CA -0.292 54.579 54.840 0.051 0.000 0.869 53 L CB 0.370 42.501 42.059 0.119 0.000 1.130 53 L HN 0.497 nan 8.230 nan 0.000 0.474 54 Q N 4.272 123.965 119.800 -0.178 0.000 2.844 54 Q HA 0.061 4.405 4.340 0.007 0.000 0.235 54 Q C -0.149 175.871 176.000 0.034 0.000 1.336 54 Q CA 0.268 56.023 55.803 -0.080 0.000 1.026 54 Q CB 0.059 28.818 28.738 0.034 0.000 1.513 54 Q HN 0.587 nan 8.270 nan 0.000 0.577 55 Y N -0.322 120.181 120.300 0.338 0.000 2.503 55 Y HA 0.017 4.571 4.550 0.008 0.000 0.277 55 Y C 0.519 176.756 175.900 0.561 0.000 1.102 55 Y CA 0.134 58.483 58.100 0.413 0.000 1.261 55 Y CB 0.931 39.523 38.460 0.221 0.000 1.096 55 Y HN 0.325 nan 8.280 nan 0.000 0.546 56 D N 0.627 121.457 120.400 0.717 0.000 2.881 56 D HA 0.160 4.804 4.640 0.007 0.000 0.240 56 D C -0.750 175.732 176.300 0.304 0.000 1.249 56 D CA 0.297 54.599 54.000 0.503 0.000 0.839 56 D CB -0.028 40.830 40.800 0.097 0.000 1.042 56 D HN -0.000 nan 8.370 nan 0.000 0.475 57 V N -3.224 116.874 119.914 0.306 0.000 3.049 57 V HA 0.319 4.443 4.120 0.007 0.000 0.309 57 V C 1.106 177.251 176.094 0.084 0.000 1.148 57 V CA -1.022 61.359 62.300 0.135 0.000 0.990 57 V CB 1.776 33.686 31.823 0.146 0.000 1.039 57 V HN -0.063 nan 8.190 nan 0.000 0.430 58 L N -0.015 121.207 121.223 -0.001 0.000 2.187 58 L HA -0.100 4.245 4.340 0.007 0.000 0.213 58 L C 2.202 179.080 176.870 0.013 0.000 1.100 58 L CA 1.531 56.349 54.840 -0.036 0.000 0.765 58 L CB -0.241 41.825 42.059 0.011 0.000 0.904 58 L HN 0.857 nan 8.230 nan 0.000 0.437 59 E N 0.015 120.248 120.200 0.055 0.000 2.515 59 E HA -0.090 4.264 4.350 0.007 0.000 0.201 59 E C 1.594 178.238 176.600 0.074 0.000 1.071 59 E CA 0.763 57.200 56.400 0.061 0.000 0.880 59 E CB -0.081 29.656 29.700 0.062 0.000 0.828 59 E HN 0.392 nan 8.360 nan 0.000 0.540 60 A N -0.111 122.777 122.820 0.113 0.000 2.423 60 A HA 0.339 4.664 4.320 0.007 0.000 0.246 60 A C 0.039 177.749 177.584 0.210 0.000 1.278 60 A CA -0.070 52.078 52.037 0.185 0.000 0.903 60 A CB 0.102 19.289 19.000 0.312 0.000 0.997 60 A HN 0.110 nan 8.150 nan 0.000 0.510 61 L N -0.112 121.145 121.223 0.057 0.000 2.409 61 L HA 0.420 4.764 4.340 0.007 0.000 0.262 61 L C -0.359 176.515 176.870 0.006 0.000 0.992 61 L CA -0.784 54.042 54.840 -0.022 0.000 0.817 61 L CB 1.749 43.679 42.059 -0.215 0.000 1.350 61 L HN 0.076 nan 8.230 nan 0.000 0.411 69 A N 1.964 124.824 122.820 0.068 0.000 1.972 69 A HA 0.177 4.501 4.320 0.007 0.000 0.219 69 A C 1.845 179.499 177.584 0.118 0.000 1.169 69 A CA 1.548 53.664 52.037 0.131 0.000 0.635 69 A CB -0.781 18.358 19.000 0.231 0.000 0.810 69 A HN 0.640 nan 8.150 nan 0.000 0.446 70 I N -0.736 119.854 120.570 0.033 0.000 2.353 70 I HA -0.161 4.013 4.170 0.007 0.000 0.248 70 I C 2.581 178.780 176.117 0.137 0.000 1.119 70 I CA 1.166 62.498 61.300 0.052 0.000 1.417 70 I CB -0.248 37.711 38.000 -0.069 0.000 1.078 70 I HN 0.213 nan 8.210 nan 0.000 0.421 71 S N 0.140 115.885 115.700 0.075 0.000 2.368 71 S HA -0.181 4.293 4.470 0.007 0.000 0.225 71 S C 2.189 176.842 174.600 0.088 0.000 1.030 71 S CA 1.349 59.588 58.200 0.066 0.000 0.999 71 S CB -0.366 62.852 63.200 0.030 0.000 0.844 71 S HN 0.481 nan 8.310 nan 0.000 0.459 72 C N 0.087 119.449 119.300 0.104 0.000 2.432 72 C HA -0.039 4.426 4.460 0.007 0.000 0.277 72 C C 1.616 176.666 174.990 0.100 0.000 1.249 72 C CA -0.623 58.450 59.018 0.093 0.000 1.725 72 C CB -1.158 26.646 27.740 0.106 0.000 2.028 72 C HN 0.757 nan 8.230 nan 0.000 0.477 76 S N 0.993 116.548 115.700 -0.240 0.000 2.481 76 S HA 0.232 4.706 4.470 0.007 0.000 0.231 76 S C 2.051 176.403 174.600 -0.414 0.000 0.996 76 S CA 0.681 58.761 58.200 -0.200 0.000 0.942 76 S CB -0.064 63.081 63.200 -0.091 0.000 0.768 76 S HN 0.579 nan 8.310 nan 0.000 0.520 77 A N 2.642 125.094 122.820 -0.613 0.000 1.969 77 A HA 0.051 4.375 4.320 0.007 0.000 0.218 77 A C 2.131 179.407 177.584 -0.513 0.000 1.169 77 A CA 0.685 52.308 52.037 -0.690 0.000 0.635 77 A CB -0.551 17.768 19.000 -1.136 0.000 0.810 77 A HN 0.592 nan 8.150 nan 0.000 0.445 78 R N -0.043 120.074 120.500 -0.639 0.000 2.362 78 R HA 0.033 4.377 4.340 0.007 0.000 0.204 78 R C -0.408 175.531 176.300 -0.601 0.000 1.088 78 R CA 0.399 56.152 56.100 -0.579 0.000 1.121 78 R CB -0.366 29.601 30.300 -0.555 0.000 0.954 78 R HN 0.623 nan 8.270 nan 0.000 0.478 93 P HA 0.283 nan 4.420 nan 0.000 0.265 93 P C -1.050 176.536 177.300 0.477 0.000 1.193 93 P CA 0.417 63.678 63.100 0.269 0.000 0.765 93 P CB 0.386 32.122 31.700 0.060 0.000 0.823 94 I N 3.402 124.273 120.570 0.501 0.000 2.466 94 I HA 0.353 4.527 4.170 0.007 0.000 0.289 94 I C -0.583 175.649 176.117 0.192 0.000 1.026 94 I CA -0.936 60.598 61.300 0.390 0.000 1.078 94 I CB 1.825 39.992 38.000 0.278 0.000 1.249 94 I HN 0.133 nan 8.210 nan 0.000 0.429 95 L N 8.050 129.182 121.223 -0.150 0.000 2.325 95 L HA 0.598 4.942 4.340 0.007 0.000 0.281 95 L C -0.882 175.875 176.870 -0.189 0.000 1.004 95 L CA -0.105 54.391 54.840 -0.573 0.000 0.823 95 L CB 1.256 42.440 42.059 -1.459 0.000 1.236 95 L HN 0.413 nan 8.230 nan 0.000 0.415 96 I N 6.477 126.988 120.570 -0.098 0.000 2.321 96 I HA 0.356 4.530 4.170 0.007 0.000 0.291 96 I C -0.541 175.583 176.117 0.012 0.000 0.998 96 I CA -0.333 60.985 61.300 0.030 0.000 1.227 96 I CB 1.259 39.301 38.000 0.069 0.000 1.368 96 I HN 0.503 nan 8.210 nan 0.000 0.466 97 I N 6.627 127.252 120.570 0.091 0.000 2.330 97 I HA 0.194 4.368 4.170 0.007 0.000 0.286 97 I C -0.183 175.988 176.117 0.089 0.000 1.025 97 I CA -0.529 60.834 61.300 0.105 0.000 1.197 97 I CB 1.035 39.184 38.000 0.249 0.000 1.358 97 I HN 0.570 nan 8.210 nan 0.000 0.467 98 E N 5.692 125.926 120.200 0.056 0.000 2.191 98 E HA 0.897 5.251 4.350 0.007 0.000 0.274 98 E C -0.370 176.250 176.600 0.032 0.000 0.948 98 E CA -0.766 55.655 56.400 0.034 0.000 0.802 98 E CB 2.079 31.806 29.700 0.045 0.000 1.137 98 E HN 0.659 nan 8.360 nan 0.000 0.397 99 G N 1.489 110.287 108.800 -0.003 0.000 2.556 99 G HA2 0.276 4.240 3.960 0.007 0.000 0.294 99 G HA3 0.276 4.240 3.960 0.007 0.000 0.294 99 G C -0.528 174.362 174.900 -0.018 0.000 1.516 99 G CA -0.553 44.560 45.100 0.022 0.000 0.824 99 G HN 0.687 nan 8.290 nan 0.000 0.535 100 F N -0.072 119.814 119.950 -0.107 0.000 2.748 100 F HA 0.588 5.119 4.527 0.006 0.000 0.299 100 F C 0.412 176.027 175.800 -0.308 0.000 1.154 100 F CA -0.013 57.915 58.000 -0.120 0.000 1.446 100 F CB 0.332 39.308 39.000 -0.041 0.000 1.112 100 F HN 0.215 nan 8.300 nan 0.000 0.584 101 L N 1.636 122.205 121.223 -1.091 0.000 2.457 101 L HA 0.392 4.736 4.340 0.007 0.000 0.259 101 L C -0.416 176.115 176.870 -0.565 0.000 1.377 101 L CA -0.100 53.993 54.840 -1.245 0.000 0.887 101 L CB 1.127 42.292 42.059 -1.490 0.000 1.085 101 L HN 0.236 nan 8.230 nan 0.000 0.509 102 L N 0.386 121.452 121.223 -0.261 0.000 2.547 102 L HA 0.233 4.577 4.340 0.007 0.000 0.218 102 L C 0.757 177.856 176.870 0.382 0.000 1.048 102 L CA 0.281 55.100 54.840 -0.034 0.000 0.859 102 L CB 0.001 41.921 42.059 -0.231 0.000 1.128 102 L HN 0.283 nan 8.230 nan 0.000 0.483 103 F N 1.356 121.640 119.950 0.556 0.000 2.725 103 F HA 0.067 4.597 4.527 0.006 0.000 0.303 103 F C 1.463 177.535 175.800 0.453 0.000 1.167 103 F CA -0.235 58.091 58.000 0.542 0.000 1.403 103 F CB -0.870 38.286 39.000 0.260 0.000 1.077 103 F HN 0.299 nan 8.300 nan 0.000 0.537 104 N N -1.279 117.789 118.700 0.613 0.000 2.194 104 N HA -0.031 4.713 4.740 0.007 0.000 0.231 104 N C -0.712 175.004 175.510 0.345 0.000 1.247 104 N CA -0.195 53.109 53.050 0.423 0.000 0.884 104 N CB -0.419 38.344 38.487 0.460 0.000 1.146 104 N HN 0.210 nan 8.380 nan 0.000 0.516 105 Y N 2.591 123.031 120.300 0.233 0.000 2.587 105 Y HA 0.395 4.949 4.550 0.007 0.000 0.328 105 Y C 1.018 176.997 175.900 0.133 0.000 0.980 105 Y CA -0.919 57.252 58.100 0.119 0.000 1.272 105 Y CB 0.965 39.457 38.460 0.053 0.000 1.094 105 Y HN -0.260 nan 8.280 nan 0.000 0.503 106 K N 4.162 124.470 120.400 -0.154 0.000 2.089 106 K HA -0.141 4.183 4.320 0.007 0.000 0.210 106 K C -0.895 175.557 176.600 -0.247 0.000 1.048 106 K CA 1.569 57.774 56.287 -0.135 0.000 0.926 106 K CB -1.446 30.969 32.500 -0.142 0.000 0.714 106 K HN 0.542 nan 8.250 nan 0.000 0.448 107 P HA -0.101 nan 4.420 nan 0.000 0.220 107 P C 1.301 178.445 177.300 -0.262 0.000 1.144 107 P CA 1.007 63.907 63.100 -0.333 0.000 0.800 107 P CB 0.035 31.511 31.700 -0.374 0.000 0.772 108 L N -1.476 119.611 121.223 -0.227 0.000 2.375 108 L HA -0.033 4.311 4.340 0.007 0.000 0.215 108 L C 1.689 178.045 176.870 -0.855 0.000 1.108 108 L CA 0.625 55.140 54.840 -0.543 0.000 0.830 108 L CB -0.689 41.079 42.059 -0.485 0.000 0.959 108 L HN -0.110 nan 8.230 nan 0.000 0.457 109 D N 0.051 120.170 120.400 -0.468 0.000 2.149 109 D HA -0.212 4.432 4.640 0.007 0.000 0.194 109 D C 1.846 177.694 176.300 -0.754 0.000 1.001 109 D CA 2.065 55.651 54.000 -0.690 0.000 0.849 109 D CB -0.357 40.272 40.800 -0.286 0.000 0.939 109 D HN 0.341 nan 8.370 nan 0.000 0.449 110 T N -2.430 111.825 114.554 -0.497 0.000 3.278 110 T HA 0.303 4.657 4.350 0.007 0.000 0.251 110 T C 1.585 176.055 174.700 -0.384 0.000 1.039 110 T CA -0.158 61.718 62.100 -0.373 0.000 0.935 110 T CB -0.203 68.523 68.868 -0.236 0.000 1.034 110 T HN 0.137 nan 8.240 nan 0.000 0.575 111 I N -1.664 118.569 120.570 -0.561 0.000 3.971 111 I HA 0.307 4.481 4.170 0.007 0.000 0.303 111 I C 0.341 176.207 176.117 -0.418 0.000 1.233 111 I CA -0.873 60.131 61.300 -0.494 0.000 1.346 111 I CB 0.359 38.008 38.000 -0.584 0.000 1.273 111 I HN 0.277 nan 8.210 nan 0.000 0.448 112 W N 2.900 124.006 121.300 -0.322 0.000 2.364 112 W HA -0.082 4.583 4.660 0.008 0.000 0.343 112 W C 1.334 177.630 176.519 -0.371 0.000 1.237 112 W CA -0.157 56.991 57.345 -0.328 0.000 1.319 112 W CB 0.152 29.356 29.460 -0.426 0.000 1.179 112 W HN 0.073 nan 8.180 nan 0.000 0.578 113 N N 0.734 119.351 118.700 -0.139 0.000 2.382 113 N HA 0.102 4.846 4.740 0.007 0.000 0.200 113 N C -0.213 175.094 175.510 -0.338 0.000 1.122 113 N CA 0.273 53.054 53.050 -0.448 0.000 0.870 113 N CB 0.489 38.278 38.487 -1.163 0.000 1.176 113 N HN 0.276 nan 8.380 nan 0.000 0.474 114 R N -0.148 120.226 120.500 -0.209 0.000 2.566 114 R HA 0.405 4.750 4.340 0.007 0.000 0.271 114 R C -1.766 174.372 176.300 -0.271 0.000 1.071 114 R CA -0.228 55.769 56.100 -0.170 0.000 0.915 114 R CB 1.482 31.816 30.300 0.057 0.000 1.228 114 R HN -0.199 nan 8.270 nan 0.000 0.449 115 S N 2.639 118.046 115.700 -0.489 0.000 2.521 115 S HA 0.608 5.082 4.470 0.007 0.000 0.295 115 S C -1.604 172.605 174.600 -0.652 0.000 1.098 115 S CA -0.588 57.284 58.200 -0.547 0.000 0.999 115 S CB 0.974 63.737 63.200 -0.729 0.000 1.034 115 S HN 0.431 nan 8.310 nan 0.000 0.483 116 Y N 1.179 121.479 120.300 0.001 0.000 2.425 116 Y HA 0.622 5.180 4.550 0.013 0.000 0.344 116 Y C -0.842 175.158 175.900 0.166 0.000 0.969 116 Y CA -0.931 57.186 58.100 0.029 0.000 1.052 116 Y CB 1.534 40.024 38.460 0.050 0.000 1.215 116 Y HN 0.688 nan 8.280 nan 0.000 0.451 117 F N 4.361 124.333 119.950 0.036 0.000 2.496 117 F HA 0.559 5.091 4.527 0.009 0.000 0.341 117 F C -1.456 174.421 175.800 0.128 0.000 1.134 117 F CA -0.840 57.201 58.000 0.068 0.000 0.968 117 F CB 0.715 39.594 39.000 -0.203 0.000 1.205 117 F HN 0.358 nan 8.300 nan 0.000 0.436 118 L N 5.431 126.528 121.223 -0.211 0.000 2.331 118 L HA 0.400 4.744 4.340 0.007 0.000 0.278 118 L C -0.036 176.808 176.870 -0.043 0.000 1.106 118 L CA -0.042 54.761 54.840 -0.062 0.000 0.824 118 L CB 1.219 43.233 42.059 -0.075 0.000 1.142 118 L HN 0.574 nan 8.230 nan 0.000 0.443 119 T N 4.434 119.092 114.554 0.174 0.000 2.786 119 T HA 0.570 4.924 4.350 0.007 0.000 0.283 119 T C -0.667 174.135 174.700 0.170 0.000 0.992 119 T CA -0.313 61.937 62.100 0.249 0.000 0.954 119 T CB 1.569 70.664 68.868 0.379 0.000 0.934 119 T HN 0.194 nan 8.240 nan 0.000 0.440 120 I N 4.815 125.477 120.570 0.153 0.000 2.608 120 I HA 0.526 4.701 4.170 0.007 0.000 0.295 120 I C -2.431 173.807 176.117 0.202 0.000 1.049 120 I CA -2.499 58.880 61.300 0.132 0.000 1.063 120 I CB 1.875 39.919 38.000 0.073 0.000 1.248 120 I HN 0.381 nan 8.210 nan 0.000 0.424 121 P HA 0.037 nan 4.420 nan 0.000 0.270 121 P C 0.060 177.423 177.300 0.105 0.000 1.227 121 P CA 0.175 63.379 63.100 0.173 0.000 0.788 121 P CB 0.283 32.044 31.700 0.102 0.000 0.926 122 Y N 1.648 121.889 120.300 -0.098 0.000 2.165 122 Y HA -0.272 4.283 4.550 0.008 0.000 0.286 122 Y C 1.729 177.443 175.900 -0.310 0.000 1.155 122 Y CA 1.947 59.725 58.100 -0.537 0.000 1.164 122 Y CB -0.279 37.774 38.460 -0.678 0.000 0.978 122 Y HN 0.353 nan 8.280 nan 0.000 0.513 123 E N -0.012 120.051 120.200 -0.228 0.000 2.152 123 E HA -0.147 4.207 4.350 0.007 0.000 0.192 123 E C 1.979 178.423 176.600 -0.259 0.000 0.983 123 E CA 1.271 57.515 56.400 -0.261 0.000 0.818 123 E CB -0.219 29.447 29.700 -0.057 0.000 0.758 123 E HN 0.473 nan 8.360 nan 0.000 0.467 124 E N 0.232 120.334 120.200 -0.165 0.000 2.076 124 E HA -0.092 4.262 4.350 0.007 0.000 0.190 124 E C 1.889 178.394 176.600 -0.157 0.000 0.979 124 E CA 0.816 57.143 56.400 -0.122 0.000 0.807 124 E CB -0.650 29.023 29.700 -0.045 0.000 0.761 124 E HN 0.302 nan 8.360 nan 0.000 0.454 125 C N 0.691 119.901 119.300 -0.149 0.000 2.429 125 C HA -0.021 4.443 4.460 0.007 0.000 0.277 125 C C 2.641 177.432 174.990 -0.333 0.000 1.262 125 C CA 1.544 60.504 59.018 -0.097 0.000 1.733 125 C CB -0.910 26.905 27.740 0.125 0.000 2.010 125 C HN 0.496 nan 8.230 nan 0.000 0.483 126 K N 0.133 120.105 120.400 -0.715 0.000 2.097 126 K HA -0.178 4.146 4.320 0.007 0.000 0.206 126 K C 2.531 178.721 176.600 -0.683 0.000 1.049 126 K CA 1.394 56.903 56.287 -1.296 0.000 0.933 126 K CB -0.362 31.315 32.500 -1.372 0.000 0.717 126 K HN 0.532 nan 8.250 nan 0.000 0.442 127 R N 0.482 120.726 120.500 -0.427 0.000 2.061 127 R HA -0.070 4.274 4.340 0.007 0.000 0.230 127 R C 2.306 178.495 176.300 -0.185 0.000 1.140 127 R CA 1.521 57.467 56.100 -0.256 0.000 0.940 127 R CB -0.079 30.110 30.300 -0.185 0.000 0.839 127 R HN 0.147 nan 8.270 nan 0.000 0.429 128 R N -0.136 120.273 120.500 -0.152 0.000 2.105 128 R HA -0.185 4.159 4.340 0.007 0.000 0.239 128 R C 2.408 178.671 176.300 -0.061 0.000 1.135 128 R CA 1.767 57.814 56.100 -0.088 0.000 0.967 128 R CB -0.329 29.937 30.300 -0.056 0.000 0.861 128 R HN 0.130 nan 8.270 nan 0.000 0.442 129 R N 1.070 121.516 120.500 -0.089 0.000 2.120 129 R HA -0.085 4.259 4.340 0.007 0.000 0.234 129 R C 2.034 178.353 176.300 0.031 0.000 1.123 129 R CA 1.888 57.996 56.100 0.014 0.000 0.975 129 R CB -0.162 30.093 30.300 -0.075 0.000 0.866 129 R HN 0.232 nan 8.270 nan 0.000 0.446 130 S N -1.482 114.167 115.700 -0.085 0.000 2.561 130 S HA -0.066 4.408 4.470 0.007 0.000 0.225 130 S C 1.489 176.066 174.600 -0.038 0.000 0.977 130 S CA 0.790 58.957 58.200 -0.055 0.000 0.926 130 S CB -0.188 62.947 63.200 -0.107 0.000 0.769 130 S HN 0.514 nan 8.310 nan 0.000 0.533 131 T N -1.292 113.235 114.554 -0.046 0.000 3.086 131 T HA 0.283 4.638 4.350 0.007 0.000 0.250 131 T C 0.504 175.157 174.700 -0.079 0.000 1.074 131 T CA -0.471 61.594 62.100 -0.058 0.000 0.988 131 T CB -0.180 68.650 68.868 -0.063 0.000 0.988 131 T HN 0.376 nan 8.240 nan 0.000 0.530 132 R N 1.126 121.576 120.500 -0.084 0.000 2.343 132 R HA 0.567 4.912 4.340 0.007 0.000 0.320 132 R C -1.492 174.660 176.300 -0.246 0.000 0.956 132 R CA -0.595 55.370 56.100 -0.226 0.000 0.836 132 R CB 1.491 31.574 30.300 -0.361 0.000 1.151 132 R HN 0.097 nan 8.270 nan 0.000 0.450 133 V N 6.410 126.177 119.914 -0.244 0.000 2.372 133 V HA 0.201 4.325 4.120 0.007 0.000 0.261 133 V C -0.365 175.579 176.094 -0.249 0.000 1.055 133 V CA -0.306 61.904 62.300 -0.150 0.000 0.930 133 V CB -0.034 31.726 31.823 -0.105 0.000 1.031 133 V HN 0.641 nan 8.190 nan 0.000 0.479 134 Y N 2.878 123.109 120.300 -0.114 0.000 2.340 134 Y HA 0.570 5.124 4.550 0.008 0.000 0.327 134 Y C 0.532 176.326 175.900 -0.176 0.000 1.321 134 Y CA -0.513 57.488 58.100 -0.165 0.000 1.433 134 Y CB 0.805 39.141 38.460 -0.207 0.000 1.373 134 Y HN 0.515 nan 8.280 nan 0.000 0.538 135 Q N 2.740 122.507 119.800 -0.054 0.000 2.294 135 Q HA 0.394 4.738 4.340 0.007 0.000 0.264 135 Q C -2.937 172.953 176.000 -0.182 0.000 0.992 135 Q CA -2.139 53.602 55.803 -0.105 0.000 0.747 135 Q CB 1.108 29.790 28.738 -0.093 0.000 1.262 135 Q HN 0.339 nan 8.270 nan 0.000 0.452 136 P HA 0.320 nan 4.420 nan 0.000 0.272 136 P C -2.547 174.671 177.300 -0.137 0.000 1.223 136 P CA -1.238 61.795 63.100 -0.112 0.000 0.784 136 P CB 0.129 31.790 31.700 -0.065 0.000 0.923 137 P HA 0.059 nan 4.420 nan 0.000 0.269 137 P C -0.461 176.756 177.300 -0.140 0.000 1.215 137 P CA 0.254 63.319 63.100 -0.058 0.000 0.780 137 P CB 0.180 31.860 31.700 -0.032 0.000 0.898 138 D N 0.692 121.039 120.400 -0.089 0.000 2.450 138 D HA 0.041 4.685 4.640 0.007 0.000 0.247 138 D C 0.620 176.885 176.300 -0.057 0.000 1.162 138 D CA 0.544 54.458 54.000 -0.143 0.000 0.879 138 D CB 0.154 41.003 40.800 0.082 0.000 1.163 138 D HN 0.276 nan 8.370 nan 0.000 0.472 139 S N 2.535 118.175 115.700 -0.099 0.000 2.608 139 S HA 0.371 4.845 4.470 0.007 0.000 0.261 139 S C -2.473 172.255 174.600 0.214 0.000 1.314 139 S CA -1.292 56.958 58.200 0.084 0.000 0.992 139 S CB 0.580 63.879 63.200 0.166 0.000 0.935 139 S HN 0.108 nan 8.310 nan 0.000 0.564 140 P HA 0.285 nan 4.420 nan 0.000 0.267 140 P C 0.767 178.249 177.300 0.303 0.000 1.209 140 P CA 1.144 64.363 63.100 0.198 0.000 0.763 140 P CB 0.123 31.905 31.700 0.137 0.000 0.816 141 G N 2.538 111.503 108.800 0.276 0.000 2.198 141 G HA2 -0.351 3.614 3.960 0.007 0.000 0.260 141 G HA3 -0.351 3.614 3.960 0.007 0.000 0.260 141 G C 0.620 175.695 174.900 0.293 0.000 1.025 141 G CA 0.230 45.508 45.100 0.298 0.000 0.769 141 G HN 0.522 nan 8.290 nan 0.000 0.507 142 Y N -0.299 120.071 120.300 0.117 0.000 2.220 142 Y HA 0.196 4.750 4.550 0.006 0.000 0.291 142 Y C 2.316 178.138 175.900 -0.131 0.000 1.129 142 Y CA 1.794 59.806 58.100 -0.146 0.000 1.161 142 Y CB -0.445 38.015 38.460 -0.000 0.000 0.997 142 Y HN 0.320 nan 8.280 nan 0.000 0.522 143 F N 1.413 121.334 119.950 -0.048 0.000 2.043 143 F HA -0.287 4.244 4.527 0.007 0.000 0.297 143 F C 2.178 177.972 175.800 -0.011 0.000 1.121 143 F CA 2.519 60.482 58.000 -0.061 0.000 1.199 143 F CB -0.609 38.392 39.000 0.003 0.000 0.968 143 F HN 0.089 nan 8.300 nan 0.000 0.478 144 D N -0.524 119.934 120.400 0.095 0.000 2.178 144 D HA -0.086 4.559 4.640 0.007 0.000 0.202 144 D C 2.300 178.581 176.300 -0.030 0.000 0.974 144 D CA 1.413 55.460 54.000 0.079 0.000 0.841 144 D CB -0.663 40.260 40.800 0.206 0.000 0.953 144 D HN 0.485 nan 8.370 nan 0.000 0.478 145 G N -1.234 107.473 108.800 -0.155 0.000 2.683 145 G HA2 -0.136 3.828 3.960 0.007 0.000 0.213 145 G HA3 -0.136 3.828 3.960 0.007 0.000 0.213 145 G C 1.277 175.906 174.900 -0.452 0.000 1.142 145 G CA 0.473 45.433 45.100 -0.234 0.000 0.793 145 G HN 0.304 nan 8.290 nan 0.000 0.534 146 H N -1.977 116.639 119.070 -0.756 0.000 1.933 146 H HA 0.181 4.741 4.556 0.007 0.000 0.174 146 H C 2.207 177.240 175.328 -0.493 0.000 0.918 146 H CA 0.599 56.253 56.048 -0.656 0.000 0.958 146 H CB 0.092 29.251 29.762 -1.005 0.000 1.056 146 H HN -0.073 nan 8.280 nan 0.000 0.350 147 V N 0.905 120.429 119.914 -0.650 0.000 2.233 147 V HA -0.266 3.858 4.120 0.007 0.000 0.247 147 V C 2.289 178.170 176.094 -0.356 0.000 1.050 147 V CA 2.233 64.244 62.300 -0.481 0.000 1.010 147 V CB -0.739 30.851 31.823 -0.389 0.000 0.637 147 V HN 0.569 nan 8.190 nan 0.000 0.444 148 W N 1.109 122.013 121.300 -0.661 0.000 2.381 148 W HA -0.002 4.662 4.660 0.006 0.000 0.301 148 W C -1.122 175.317 176.519 -0.134 0.000 1.205 148 W CA 0.639 57.768 57.345 -0.359 0.000 1.285 148 W CB -0.992 28.267 29.460 -0.335 0.000 1.133 148 W HN 0.287 nan 8.180 nan 0.000 0.521 152 L N 1.743 122.564 121.223 -0.670 0.000 2.079 152 L HA -0.176 4.169 4.340 0.007 0.000 0.210 152 L C 2.371 179.028 176.870 -0.355 0.000 1.081 152 L CA 2.270 56.759 54.840 -0.586 0.000 0.752 152 L CB -0.423 41.408 42.059 -0.379 0.000 0.896 152 L HN 0.265 nan 8.230 nan 0.000 0.433 153 K N -0.387 119.877 120.400 -0.227 0.000 2.097 153 K HA -0.259 4.065 4.320 0.007 0.000 0.206 153 K C 2.320 178.879 176.600 -0.069 0.000 1.049 153 K CA 1.480 57.695 56.287 -0.121 0.000 0.933 153 K CB -0.246 32.209 32.500 -0.076 0.000 0.717 153 K HN 0.166 nan 8.250 nan 0.000 0.442 154 Y N 1.302 121.466 120.300 -0.227 0.000 2.200 154 Y HA -0.091 4.463 4.550 0.006 0.000 0.290 154 Y C 1.921 177.695 175.900 -0.211 0.000 1.137 154 Y CA 1.250 59.250 58.100 -0.167 0.000 1.163 154 Y CB -0.101 38.294 38.460 -0.108 0.000 0.988 154 Y HN -0.026 nan 8.280 nan 0.000 0.518 155 R N 0.653 120.871 120.500 -0.470 0.000 2.127 155 R HA -0.204 4.140 4.340 0.007 0.000 0.238 155 R C 2.279 178.344 176.300 -0.392 0.000 1.134 155 R CA 1.693 57.451 56.100 -0.571 0.000 0.975 155 R CB -0.851 29.086 30.300 -0.605 0.000 0.865 155 R HN 0.592 nan 8.270 nan 0.000 0.447 156 Q N 0.273 119.904 119.800 -0.282 0.000 2.187 156 Q HA -0.034 4.310 4.340 0.007 0.000 0.199 156 Q C 0.040 175.946 176.000 -0.157 0.000 0.957 156 Q CA 0.709 56.394 55.803 -0.196 0.000 0.857 156 Q CB 0.371 29.021 28.738 -0.146 0.000 0.929 156 Q HN 0.389 nan 8.270 nan 0.000 0.453 160 D N 0.859 121.164 120.400 -0.158 0.000 2.346 160 D HA 0.069 4.714 4.640 0.007 0.000 0.206 160 D C 0.722 176.925 176.300 -0.161 0.000 1.001 160 D CA 0.134 54.060 54.000 -0.122 0.000 0.871 160 D CB 0.880 41.638 40.800 -0.070 0.000 0.943 160 D HN 0.265 nan 8.370 nan 0.000 0.518 161 I N 2.724 123.121 120.570 -0.290 0.000 2.996 161 I HA -0.170 4.004 4.170 0.007 0.000 0.310 161 I C 1.937 177.835 176.117 -0.365 0.000 1.225 161 I CA 0.732 61.715 61.300 -0.528 0.000 1.442 161 I CB 0.689 38.134 38.000 -0.924 0.000 1.334 161 I HN 0.065 nan 8.210 nan 0.000 0.550 162 T N 2.397 116.846 114.554 -0.175 0.000 3.037 162 T HA 0.023 4.377 4.350 0.007 0.000 0.252 162 T C 0.209 174.929 174.700 0.032 0.000 1.073 162 T CA -0.558 61.529 62.100 -0.022 0.000 1.091 162 T CB -0.022 68.904 68.868 0.097 0.000 0.935 162 T HN 0.679 nan 8.240 nan 0.000 0.488 163 W N 1.269 122.530 121.300 -0.064 0.000 2.181 163 W HA 0.701 5.365 4.660 0.006 0.000 0.415 163 W C -0.073 176.371 176.519 -0.125 0.000 1.689 163 W CA -1.313 55.984 57.345 -0.080 0.000 1.859 163 W CB 0.531 29.953 29.460 -0.063 0.000 1.425 163 W HN -0.014 nan 8.180 nan 0.000 0.713 164 E N 0.964 121.213 120.200 0.081 0.000 2.146 164 E HA 0.382 4.737 4.350 0.007 0.000 0.282 164 E C -1.517 174.970 176.600 -0.188 0.000 0.989 164 E CA -0.605 55.739 56.400 -0.094 0.000 0.799 164 E CB 1.345 31.032 29.700 -0.022 0.000 1.088 164 E HN 0.418 nan 8.360 nan 0.000 0.397 165 V N 5.103 124.794 119.914 -0.372 0.000 2.495 165 V HA 0.211 4.336 4.120 0.007 0.000 0.298 165 V C -0.204 175.644 176.094 -0.410 0.000 1.031 165 V CA -0.849 61.124 62.300 -0.546 0.000 0.871 165 V CB 1.861 33.166 31.823 -0.862 0.000 0.988 165 V HN 0.514 nan 8.190 nan 0.000 0.432 166 V N 5.951 125.646 119.914 -0.364 0.000 2.368 166 V HA 0.293 4.417 4.120 0.007 0.000 0.266 166 V C -0.524 175.532 176.094 -0.064 0.000 1.045 166 V CA -0.506 61.730 62.300 -0.108 0.000 0.899 166 V CB 0.277 32.095 31.823 -0.009 0.000 1.006 166 V HN 0.685 nan 8.190 nan 0.000 0.470 167 Y N 5.464 125.842 120.300 0.130 0.000 2.335 167 Y HA 0.493 5.047 4.550 0.007 0.000 0.331 167 Y C 0.337 176.355 175.900 0.197 0.000 1.094 167 Y CA -0.256 57.967 58.100 0.204 0.000 1.253 167 Y CB 0.681 39.230 38.460 0.147 0.000 1.203 167 Y HN 0.420 nan 8.280 nan 0.000 0.508 168 L N 3.193 124.604 121.223 0.313 0.000 2.346 168 L HA 0.360 4.705 4.340 0.007 0.000 0.274 168 L C -0.534 176.454 176.870 0.197 0.000 1.007 168 L CA -1.070 53.898 54.840 0.214 0.000 0.818 168 L CB 1.595 43.746 42.059 0.154 0.000 1.284 168 L HN 0.499 nan 8.230 nan 0.000 0.424 169 D N 1.594 122.082 120.400 0.148 0.000 2.365 169 D HA 0.153 4.798 4.640 0.007 0.000 0.237 169 D C 0.976 177.332 176.300 0.094 0.000 1.190 169 D CA 0.003 54.078 54.000 0.125 0.000 0.867 169 D CB 1.901 42.762 40.800 0.101 0.000 1.050 169 D HN 0.699 nan 8.370 nan 0.000 0.491 170 G N 2.229 111.083 108.800 0.090 0.000 2.776 170 G HA2 -0.177 3.788 3.960 0.007 0.000 0.209 170 G HA3 -0.177 3.788 3.960 0.007 0.000 0.209 170 G C 1.383 176.311 174.900 0.047 0.000 1.145 170 G CA 1.028 46.163 45.100 0.059 0.000 0.791 170 G HN 0.563 nan 8.290 nan 0.000 0.530 171 T N -1.797 112.789 114.554 0.054 0.000 3.054 171 T HA 0.213 4.567 4.350 0.007 0.000 0.259 171 T C 1.250 175.971 174.700 0.035 0.000 1.092 171 T CA -0.002 62.121 62.100 0.040 0.000 1.121 171 T CB 0.180 69.074 68.868 0.044 0.000 0.912 171 T HN 0.135 nan 8.240 nan 0.000 0.489 172 K N 1.974 122.400 120.400 0.043 0.000 2.285 172 K HA 0.223 4.547 4.320 0.007 0.000 0.255 172 K C 0.643 177.262 176.600 0.032 0.000 1.000 172 K CA -0.145 56.165 56.287 0.039 0.000 0.887 172 K CB 0.230 32.758 32.500 0.046 0.000 0.997 172 K HN 0.272 nan 8.250 nan 0.000 0.510 173 S N 0.343 116.061 115.700 0.030 0.000 2.559 173 S HA -0.105 4.369 4.470 0.007 0.000 0.282 173 S C 1.241 175.861 174.600 0.033 0.000 1.336 173 S CA 0.130 58.346 58.200 0.027 0.000 1.037 173 S CB 0.720 63.937 63.200 0.028 0.000 0.853 173 S HN 0.669 nan 8.310 nan 0.000 0.523 174 E N 1.554 121.769 120.200 0.024 0.000 2.152 174 E HA -0.164 4.190 4.350 0.007 0.000 0.192 174 E C 1.694 178.326 176.600 0.054 0.000 0.983 174 E CA 1.463 57.878 56.400 0.024 0.000 0.818 174 E CB -0.072 29.627 29.700 -0.002 0.000 0.758 174 E HN 0.907 nan 8.360 nan 0.000 0.467 175 E N -0.209 120.027 120.200 0.060 0.000 2.230 175 E HA -0.105 4.249 4.350 0.007 0.000 0.192 175 E C 1.362 178.047 176.600 0.143 0.000 0.987 175 E CA 1.010 57.484 56.400 0.123 0.000 0.841 175 E CB -0.020 29.728 29.700 0.081 0.000 0.783 175 E HN 0.120 nan 8.360 nan 0.000 0.481 176 D N 1.132 121.579 120.400 0.078 0.000 2.117 176 D HA -0.086 4.559 4.640 0.007 0.000 0.197 176 D C 1.888 178.215 176.300 0.046 0.000 0.987 176 D CA 0.999 55.030 54.000 0.052 0.000 0.829 176 D CB -0.041 40.782 40.800 0.039 0.000 0.961 176 D HN 0.154 nan 8.370 nan 0.000 0.460 177 L N -0.299 120.960 121.223 0.060 0.000 2.017 177 L HA -0.143 4.201 4.340 0.007 0.000 0.208 177 L C 2.208 179.103 176.870 0.042 0.000 1.073 177 L CA 0.783 55.650 54.840 0.044 0.000 0.745 177 L CB -0.434 41.654 42.059 0.048 0.000 0.894 177 L HN 0.069 nan 8.230 nan 0.000 0.432 178 F N 0.836 120.751 119.950 -0.058 0.000 2.095 178 F HA -0.253 4.280 4.527 0.009 0.000 0.298 178 F C 2.097 177.864 175.800 -0.055 0.000 1.104 178 F CA 1.674 59.623 58.000 -0.083 0.000 1.232 178 F CB -0.381 38.553 39.000 -0.110 0.000 0.987 178 F HN -0.111 nan 8.300 nan 0.000 0.475 179 L N -0.025 121.018 121.223 -0.301 0.000 2.156 179 L HA -0.169 4.175 4.340 0.007 0.000 0.208 179 L C 2.623 179.391 176.870 -0.169 0.000 1.095 179 L CA 1.461 56.102 54.840 -0.332 0.000 0.770 179 L CB -0.849 41.136 42.059 -0.124 0.000 0.914 179 L HN 0.315 nan 8.230 nan 0.000 0.439 180 Q N 0.163 119.902 119.800 -0.102 0.000 2.050 180 Q HA -0.174 4.170 4.340 0.007 0.000 0.202 180 Q C 2.184 178.136 176.000 -0.079 0.000 0.980 180 Q CA 1.956 57.727 55.803 -0.054 0.000 0.840 180 Q CB 0.085 28.815 28.738 -0.014 0.000 0.898 180 Q HN 0.351 nan 8.270 nan 0.000 0.424 181 V N 0.095 119.909 119.914 -0.167 0.000 2.379 181 V HA -0.228 3.897 4.120 0.007 0.000 0.245 181 V C 1.982 178.003 176.094 -0.122 0.000 1.044 181 V CA 1.789 63.926 62.300 -0.272 0.000 1.036 181 V CB -0.899 30.629 31.823 -0.491 0.000 0.664 181 V HN 0.462 nan 8.190 nan 0.000 0.453 182 Y N 1.215 121.294 120.300 -0.368 0.000 2.114 182 Y HA -0.317 4.244 4.550 0.018 0.000 0.282 182 Y C 2.719 178.488 175.900 -0.217 0.000 1.165 182 Y CA 2.138 60.013 58.100 -0.376 0.000 1.148 182 Y CB 0.111 38.128 38.460 -0.739 0.000 0.972 182 Y HN 0.332 nan 8.280 nan 0.000 0.504 183 E N -0.211 119.909 120.200 -0.134 0.000 2.023 183 E HA -0.294 4.060 4.350 0.007 0.000 0.196 183 E C 1.828 178.361 176.600 -0.111 0.000 1.003 183 E CA 1.471 57.780 56.400 -0.153 0.000 0.809 183 E CB -0.336 29.317 29.700 -0.079 0.000 0.755 183 E HN 0.448 nan 8.360 nan 0.000 0.449 184 D N 0.474 120.856 120.400 -0.029 0.000 2.116 184 D HA -0.189 4.455 4.640 0.007 0.000 0.193 184 D C 1.858 178.183 176.300 0.041 0.000 0.998 184 D CA 0.864 54.892 54.000 0.048 0.000 0.836 184 D CB -0.113 40.787 40.800 0.165 0.000 0.951 184 D HN -0.019 nan 8.370 nan 0.000 0.449 185 L N 0.381 121.621 121.223 0.029 0.000 2.079 185 L HA -0.099 4.246 4.340 0.007 0.000 0.210 185 L C 2.283 179.052 176.870 -0.167 0.000 1.081 185 L CA 1.302 56.132 54.840 -0.017 0.000 0.752 185 L CB -0.481 41.587 42.059 0.016 0.000 0.896 185 L HN 0.264 nan 8.230 nan 0.000 0.433 186 I N -1.695 118.747 120.570 -0.213 0.000 2.500 186 I HA -0.223 3.952 4.170 0.007 0.000 0.252 186 I C 1.580 177.609 176.117 -0.147 0.000 1.142 186 I CA 0.593 61.756 61.300 -0.229 0.000 1.451 186 I CB -0.324 37.497 38.000 -0.299 0.000 1.093 186 I HN 0.288 nan 8.210 nan 0.000 0.430 187 Q N 0.639 120.379 119.800 -0.101 0.000 2.329 187 Q HA -0.001 4.343 4.340 0.007 0.000 0.208 187 Q C 1.158 177.146 176.000 -0.020 0.000 0.934 187 Q CA 0.344 56.116 55.803 -0.051 0.000 0.951 187 Q CB 0.306 29.027 28.738 -0.028 0.000 1.017 187 Q HN 0.433 nan 8.270 nan 0.000 0.490 188 E N -0.598 119.575 120.200 -0.045 0.000 2.441 188 E HA 0.094 4.448 4.350 0.007 0.000 0.207 188 E C 1.552 178.103 176.600 -0.081 0.000 0.803 188 E CA 0.124 56.525 56.400 0.002 0.000 1.240 188 E CB 0.323 30.081 29.700 0.097 0.000 1.233 188 E HN 0.277 nan 8.360 nan 0.000 0.590 189 L N 1.110 122.204 121.223 -0.215 0.000 2.291 189 L HA 0.024 4.368 4.340 0.007 0.000 0.214 189 L C 2.428 179.234 176.870 -0.106 0.000 1.120 189 L CA 0.807 55.511 54.840 -0.228 0.000 0.799 189 L CB -0.360 41.533 42.059 -0.277 0.000 0.925 189 L HN 0.044 nan 8.230 nan 0.000 0.446 190 A N 0.267 123.035 122.820 -0.085 0.000 1.940 190 A HA -0.192 4.132 4.320 0.007 0.000 0.219 190 A C 1.867 179.437 177.584 -0.025 0.000 1.176 190 A CA 1.333 53.339 52.037 -0.053 0.000 0.631 190 A CB -0.267 18.704 19.000 -0.047 0.000 0.814 190 A HN 0.306 nan 8.150 nan 0.000 0.446 191 K N 0.134 120.528 120.400 -0.011 0.000 2.745 191 K HA 0.120 4.444 4.320 0.007 0.000 0.223 191 K C -0.251 176.367 176.600 0.030 0.000 1.057 191 K CA 0.071 56.367 56.287 0.015 0.000 1.217 191 K CB 0.064 32.584 32.500 0.033 0.000 0.993 191 K HN 0.468 nan 8.250 nan 0.000 0.478 192 Q N 0.000 119.808 119.800 0.014 0.000 2.315 192 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 192 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 192 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481