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_A 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 0.000 176.655 176.600 0.092 0.000 0.988 2 K CA 0.000 56.319 56.287 0.053 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 T N -1.639 113.005 114.554 0.150 0.000 2.900 3 T HA 0.651 5.001 4.350 0.000 0.000 0.295 3 T C -1.206 173.701 174.700 0.344 0.000 1.044 3 T CA -0.634 61.628 62.100 0.270 0.000 0.995 3 T CB 1.852 70.903 68.868 0.305 0.000 1.072 3 T HN 0.066 nan 8.240 nan 0.000 0.473 4 F N 2.915 122.998 119.950 0.222 0.000 2.444 4 F HA 0.649 5.176 4.527 0.000 0.000 0.342 4 F C -0.863 175.023 175.800 0.143 0.000 1.121 4 F CA -1.381 56.713 58.000 0.157 0.000 0.997 4 F CB 1.030 40.112 39.000 0.136 0.000 1.130 4 F HN 0.456 nan 8.300 nan 0.000 0.454 5 I N 7.651 128.118 120.570 -0.171 0.000 2.362 5 I HA 0.362 4.532 4.170 0.000 0.000 0.289 5 I C -0.329 175.767 176.117 -0.034 0.000 0.994 5 I CA -0.711 60.543 61.300 -0.077 0.000 1.158 5 I CB 1.255 39.209 38.000 -0.077 0.000 1.315 5 I HN 0.473 nan 8.210 nan 0.000 0.451 6 I N 4.934 125.582 120.570 0.129 0.000 2.378 6 I HA 0.529 4.699 4.170 0.000 0.000 0.291 6 I C 0.658 176.923 176.117 0.248 0.000 0.992 6 I CA -0.365 61.059 61.300 0.207 0.000 1.154 6 I CB 2.092 40.278 38.000 0.309 0.000 1.315 6 I HN 0.639 nan 8.210 nan 0.000 0.448 7 G N 6.942 115.787 108.800 0.075 0.000 2.356 7 G HA2 0.767 4.727 3.960 0.000 0.000 0.322 7 G HA3 0.767 4.727 3.960 0.000 0.000 0.322 7 G C -0.706 174.232 174.900 0.062 0.000 1.125 7 G CA -0.381 44.577 45.100 -0.236 0.000 0.885 7 G HN 0.523 nan 8.290 nan 0.000 0.467 8 I N 2.001 122.603 120.570 0.053 0.000 2.517 8 I HA 0.296 4.466 4.170 0.000 0.000 0.280 8 I C 0.029 176.138 176.117 -0.014 0.000 1.061 8 I CA -0.369 61.009 61.300 0.130 0.000 1.091 8 I CB 1.716 39.794 38.000 0.129 0.000 1.205 8 I HN 0.502 nan 8.210 nan 0.000 0.459 9 S N 3.867 119.550 115.700 -0.028 0.000 2.823 9 S HA 1.027 5.497 4.470 0.000 0.000 0.316 9 S C -0.330 174.154 174.600 -0.194 0.000 1.116 9 S CA -0.017 58.108 58.200 -0.125 0.000 0.911 9 S CB 2.187 65.166 63.200 -0.368 0.000 1.276 9 S HN 0.969 nan 8.310 nan 0.000 0.565 10 G N -0.325 108.360 108.800 -0.192 0.000 2.347 10 G HA2 0.247 4.207 3.960 0.000 0.000 0.321 10 G HA3 0.247 4.207 3.960 0.000 0.000 0.321 10 G C -0.864 174.028 174.900 -0.014 0.000 1.412 10 G CA -0.238 44.517 45.100 -0.576 0.000 0.990 10 G HN 1.138 nan 8.290 nan 0.000 0.637 11 V N 0.053 119.934 119.914 -0.055 0.000 3.178 11 V HA 0.506 4.626 4.120 0.000 0.000 0.306 11 V C 1.598 177.713 176.094 0.035 0.000 1.107 11 V CA 1.143 63.391 62.300 -0.086 0.000 1.195 11 V CB 1.377 32.825 31.823 -0.625 0.000 0.993 11 V HN 1.585 nan 8.190 nan 0.000 0.493 12 T N 4.350 118.961 114.554 0.095 0.000 2.946 12 T HA 0.041 4.391 4.350 0.000 0.000 0.311 12 T C 0.818 175.573 174.700 0.091 0.000 1.063 12 T CA 1.205 63.364 62.100 0.097 0.000 1.139 12 T CB -0.703 68.213 68.868 0.080 0.000 0.994 12 T HN 1.119 nan 8.240 nan 0.000 0.547 13 N N 1.167 119.914 118.700 0.080 0.000 2.741 13 N HA -0.219 4.521 4.740 0.000 0.000 0.251 13 N C 1.092 176.619 175.510 0.028 0.000 1.112 13 N CA 1.128 54.209 53.050 0.052 0.000 0.750 13 N CB -1.420 37.097 38.487 0.051 0.000 1.119 13 N HN 0.670 nan 8.380 nan 0.000 0.561 14 S N -1.766 113.946 115.700 0.020 0.000 2.489 14 S HA 0.298 4.768 4.470 0.000 0.000 0.228 14 S C 1.584 176.186 174.600 0.004 0.000 0.995 14 S CA 0.734 58.934 58.200 0.001 0.000 0.934 14 S CB 0.549 63.724 63.200 -0.041 0.000 0.771 14 S HN 1.104 nan 8.310 nan 0.000 0.522 15 G N 1.110 109.916 108.800 0.010 0.000 2.145 15 G HA2 -0.172 3.788 3.960 0.000 0.000 0.145 15 G HA3 -0.172 3.788 3.960 0.000 0.000 0.145 15 G C 0.581 175.491 174.900 0.017 0.000 1.017 15 G CA 0.107 45.214 45.100 0.012 0.000 0.682 15 G HN 0.443 nan 8.290 nan 0.000 0.504 16 K N -0.196 120.217 120.400 0.022 0.000 2.026 16 K HA -0.051 4.269 4.320 0.000 0.000 0.208 16 K C 2.544 179.167 176.600 0.038 0.000 1.048 16 K CA 1.813 58.119 56.287 0.032 0.000 0.929 16 K CB -0.305 32.219 32.500 0.040 0.000 0.713 16 K HN 0.297 nan 8.250 nan 0.000 0.439 17 T N 0.992 115.568 114.554 0.037 0.000 2.720 17 T HA -0.136 4.214 4.350 0.000 0.000 0.268 17 T C 1.958 176.669 174.700 0.018 0.000 1.037 17 T CA 1.900 64.019 62.100 0.031 0.000 1.144 17 T CB -0.410 68.472 68.868 0.024 0.000 0.864 17 T HN 0.290 nan 8.240 nan 0.000 0.444 18 T N 2.150 116.709 114.554 0.009 0.000 2.788 18 T HA -0.011 4.339 4.350 0.000 0.000 0.268 18 T C 1.843 176.545 174.700 0.003 0.000 1.044 18 T CA 0.689 62.786 62.100 -0.004 0.000 1.139 18 T CB -0.370 68.492 68.868 -0.009 0.000 0.867 18 T HN 0.099 nan 8.240 nan 0.000 0.454 19 L N 1.440 122.679 121.223 0.027 0.000 2.072 19 L HA 0.241 4.581 4.340 0.000 0.000 0.205 19 L C 2.594 179.507 176.870 0.072 0.000 1.079 19 L CA 1.593 56.467 54.840 0.056 0.000 0.752 19 L CB -1.225 40.862 42.059 0.047 0.000 0.906 19 L HN 0.205 nan 8.230 nan 0.000 0.436 20 A N -0.434 122.421 122.820 0.058 0.000 1.883 20 A HA -0.199 4.121 4.320 0.000 0.000 0.217 20 A C 2.233 179.849 177.584 0.052 0.000 1.186 20 A CA 1.758 53.835 52.037 0.066 0.000 0.624 20 A CB -0.503 18.532 19.000 0.058 0.000 0.822 20 A HN 0.371 nan 8.150 nan 0.000 0.444 21 K N 0.332 120.744 120.400 0.020 0.000 2.057 21 K HA -0.112 4.208 4.320 0.000 0.000 0.207 21 K C 1.722 178.298 176.600 -0.039 0.000 1.049 21 K CA 1.401 57.682 56.287 -0.010 0.000 0.931 21 K CB -0.730 31.753 32.500 -0.029 0.000 0.714 21 K HN 0.507 nan 8.250 nan 0.000 0.440 22 N N 1.198 119.855 118.700 -0.072 0.000 2.058 22 N HA -0.113 4.627 4.740 0.000 0.000 0.191 22 N C 2.092 177.576 175.510 -0.044 0.000 1.037 22 N CA 1.020 53.936 53.050 -0.223 0.000 0.848 22 N CB -0.464 37.763 38.487 -0.434 0.000 1.021 22 N HN 0.126 nan 8.380 nan 0.000 0.422 23 L N 1.168 122.514 121.223 0.205 0.000 2.042 23 L HA -0.228 4.112 4.340 0.000 0.000 0.210 23 L C 2.710 179.716 176.870 0.228 0.000 1.076 23 L CA 1.263 56.326 54.840 0.371 0.000 0.749 23 L CB -0.585 41.650 42.059 0.292 0.000 0.893 23 L HN 0.240 nan 8.230 nan 0.000 0.432 24 Q N 0.886 120.759 119.800 0.121 0.000 2.077 24 Q HA -0.267 4.074 4.340 0.000 0.000 0.206 24 Q C 2.104 178.115 176.000 0.018 0.000 0.989 24 Q CA 2.036 57.883 55.803 0.074 0.000 0.853 24 Q CB -0.047 28.714 28.738 0.039 0.000 0.907 24 Q HN 0.370 nan 8.270 nan 0.000 0.418 25 K N -0.978 119.375 120.400 -0.078 0.000 2.097 25 K HA -0.168 4.152 4.320 0.000 0.000 0.206 25 K C 1.537 177.917 176.600 -0.367 0.000 1.049 25 K CA 1.650 57.778 56.287 -0.265 0.000 0.933 25 K CB -0.124 32.100 32.500 -0.459 0.000 0.717 25 K HN 0.522 nan 8.250 nan 0.000 0.442 26 H N -0.666 118.415 119.070 0.019 0.000 2.586 26 H HA 0.249 4.805 4.556 0.000 0.000 0.273 26 H C -0.175 175.289 175.328 0.227 0.000 0.997 26 H CA -0.127 55.971 56.048 0.084 0.000 1.177 26 H CB 0.312 30.064 29.762 -0.017 0.000 1.471 26 H HN -0.071 nan 8.280 nan 0.000 0.538 27 L N 3.326 124.712 121.223 0.272 0.000 2.307 27 L HA 0.364 4.704 4.340 0.000 0.000 0.284 27 L C -2.234 174.741 176.870 0.174 0.000 1.023 27 L CA -2.153 52.849 54.840 0.271 0.000 0.810 27 L CB 1.760 43.977 42.059 0.263 0.000 1.231 27 L HN -0.008 nan 8.230 nan 0.000 0.423 28 P HA 0.126 nan 4.420 nan 0.000 0.286 28 P C -0.428 176.947 177.300 0.125 0.000 1.269 28 P CA -0.217 62.953 63.100 0.117 0.000 0.787 28 P CB 1.173 32.932 31.700 0.098 0.000 0.920 29 N N 0.622 119.395 118.700 0.121 0.000 2.758 29 N HA -0.161 4.580 4.740 0.000 0.000 0.248 29 N C -1.269 174.366 175.510 0.208 0.000 1.076 29 N CA 0.385 53.523 53.050 0.147 0.000 0.696 29 N CB -1.776 36.789 38.487 0.130 0.000 0.979 29 N HN 0.519 nan 8.380 nan 0.000 0.550 30 C N 0.831 120.241 119.300 0.183 0.000 2.322 30 C HA 0.800 5.260 4.460 0.000 0.000 0.324 30 C C 0.453 175.540 174.990 0.162 0.000 1.284 30 C CA -0.207 58.923 59.018 0.187 0.000 1.606 30 C CB 0.461 28.298 27.740 0.161 0.000 2.251 30 C HN 0.482 nan 8.230 nan 0.000 0.502 31 S N 2.801 118.589 115.700 0.145 0.000 2.664 31 S HA 0.832 5.302 4.470 0.000 0.000 0.304 31 S C -0.997 173.586 174.600 -0.029 0.000 1.099 31 S CA -0.555 57.692 58.200 0.078 0.000 1.003 31 S CB 1.840 65.121 63.200 0.135 0.000 1.092 31 S HN 0.688 nan 8.310 nan 0.000 0.525 32 V N 2.222 122.129 119.914 -0.011 0.000 2.577 32 V HA 0.532 4.652 4.120 0.000 0.000 0.303 32 V C -1.007 175.091 176.094 0.007 0.000 1.042 32 V CA -0.487 61.809 62.300 -0.007 0.000 0.872 32 V CB 1.459 33.300 31.823 0.031 0.000 0.998 32 V HN 0.738 nan 8.190 nan 0.000 0.423 33 I N 2.828 123.401 120.570 0.004 0.000 2.436 33 I HA 0.483 4.654 4.170 0.000 0.000 0.289 33 I C -0.084 176.092 176.117 0.100 0.000 1.010 33 I CA -0.270 61.071 61.300 0.068 0.000 1.098 33 I CB 2.191 40.206 38.000 0.025 0.000 1.266 33 I HN 0.483 nan 8.210 nan 0.000 0.434 34 S N 4.435 120.230 115.700 0.158 0.000 2.433 34 S HA 0.145 4.615 4.470 0.000 0.000 0.310 34 S C 0.769 175.514 174.600 0.242 0.000 1.097 34 S CA -0.525 57.769 58.200 0.156 0.000 1.103 34 S CB 1.641 64.917 63.200 0.126 0.000 0.992 34 S HN 0.728 nan 8.310 nan 0.000 0.469 35 Q N 2.638 122.543 119.800 0.175 0.000 2.248 35 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 35 Q C 0.666 176.782 176.000 0.193 0.000 0.984 35 Q CA 1.773 57.667 55.803 0.153 0.000 0.875 35 Q CB -0.009 28.745 28.738 0.026 0.000 0.910 35 Q HN 0.710 nan 8.270 nan 0.000 0.433 36 D N 0.419 120.949 120.400 0.217 0.000 2.310 36 D HA -0.128 4.512 4.640 0.000 0.000 0.212 36 D C 0.696 177.170 176.300 0.290 0.000 0.965 36 D CA 0.787 54.972 54.000 0.309 0.000 0.879 36 D CB -0.010 40.999 40.800 0.349 0.000 0.921 36 D HN 0.418 nan 8.370 nan 0.000 0.510 37 D N -0.041 120.436 120.400 0.128 0.000 2.363 37 D HA -0.042 4.598 4.640 0.000 0.000 0.220 37 D C 0.762 176.820 176.300 -0.404 0.000 0.994 37 D CA 0.316 54.235 54.000 -0.136 0.000 0.890 37 D CB -0.055 40.564 40.800 -0.302 0.000 0.906 37 D HN 0.283 nan 8.370 nan 0.000 0.530 38 F N -0.285 119.682 119.950 0.029 0.000 2.684 38 F HA 0.245 4.772 4.527 0.000 0.000 0.298 38 F C 0.408 176.201 175.800 -0.012 0.000 1.120 38 F CA -0.589 57.401 58.000 -0.016 0.000 1.332 38 F CB -0.182 38.761 39.000 -0.095 0.000 0.986 38 F HN -0.267 nan 8.300 nan 0.000 0.524 39 F N 1.307 121.354 119.950 0.162 0.000 2.418 39 F HA 0.243 4.771 4.527 0.001 0.000 0.341 39 F C 1.066 176.944 175.800 0.131 0.000 1.120 39 F CA -0.479 57.632 58.000 0.186 0.000 1.232 39 F CB 0.618 39.754 39.000 0.226 0.000 1.175 39 F HN -0.178 nan 8.300 nan 0.000 0.569 40 K N 4.340 124.950 120.400 0.350 0.000 2.219 40 K HA 0.194 4.514 4.320 0.000 0.000 0.258 40 K C -2.229 174.481 176.600 0.182 0.000 1.008 40 K CA -1.499 54.906 56.287 0.197 0.000 0.928 40 K CB 0.040 32.619 32.500 0.131 0.000 0.983 40 K HN 0.302 nan 8.250 nan 0.000 0.484 41 P HA -0.060 nan 4.420 nan 0.000 0.270 41 P C 0.121 177.468 177.300 0.079 0.000 1.223 41 P CA 0.206 63.363 63.100 0.095 0.000 0.785 41 P CB 0.699 32.436 31.700 0.062 0.000 0.923 42 E N 1.096 121.350 120.200 0.089 0.000 2.147 42 E HA -0.220 4.131 4.350 0.000 0.000 0.199 42 E C 1.800 178.416 176.600 0.027 0.000 1.005 42 E CA 1.992 58.442 56.400 0.083 0.000 0.810 42 E CB -0.177 29.575 29.700 0.086 0.000 0.736 42 E HN 0.545 nan 8.360 nan 0.000 0.460 43 S N -0.325 115.391 115.700 0.027 0.000 2.507 43 S HA -0.107 4.363 4.470 0.000 0.000 0.235 43 S C 1.448 176.052 174.600 0.006 0.000 0.988 43 S CA 0.874 59.083 58.200 0.015 0.000 0.944 43 S CB 0.011 63.222 63.200 0.019 0.000 0.762 43 S HN 0.278 nan 8.310 nan 0.000 0.526 44 E N -0.007 120.196 120.200 0.005 0.000 2.460 44 E HA 0.223 4.573 4.350 0.000 0.000 0.200 44 E C -0.210 176.369 176.600 -0.034 0.000 1.011 44 E CA -0.260 56.141 56.400 0.000 0.000 0.912 44 E CB 0.276 29.990 29.700 0.024 0.000 0.953 44 E HN 0.451 nan 8.360 nan 0.000 0.494 45 I N 2.258 122.775 120.570 -0.089 0.000 2.638 45 I HA 0.084 4.255 4.170 0.000 0.000 0.286 45 I C 0.635 176.681 176.117 -0.117 0.000 1.088 45 I CA 0.195 61.378 61.300 -0.195 0.000 1.397 45 I CB 0.477 38.189 38.000 -0.479 0.000 1.414 45 I HN -0.046 nan 8.210 nan 0.000 0.566 46 E N 2.528 122.668 120.200 -0.099 0.000 2.222 46 E HA 0.498 4.848 4.350 0.000 0.000 0.267 46 E C -0.390 176.194 176.600 -0.027 0.000 0.963 46 E CA -0.722 55.654 56.400 -0.040 0.000 0.837 46 E CB 1.992 31.688 29.700 -0.008 0.000 1.183 46 E HN 0.649 nan 8.360 nan 0.000 0.403 47 T N -0.786 113.770 114.554 0.004 0.000 2.829 47 T HA 0.302 4.652 4.350 0.000 0.000 0.280 47 T C -0.361 174.364 174.700 0.042 0.000 0.999 47 T CA -1.075 61.044 62.100 0.032 0.000 0.983 47 T CB 1.124 70.009 68.868 0.028 0.000 0.968 47 T HN 0.436 nan 8.240 nan 0.000 0.446 48 D N 2.597 123.044 120.400 0.078 0.000 2.414 48 D HA 0.243 4.883 4.640 0.000 0.000 0.259 48 D C 1.295 177.619 176.300 0.040 0.000 1.269 48 D CA -0.720 53.328 54.000 0.081 0.000 1.028 48 D CB 0.613 41.501 40.800 0.146 0.000 1.093 48 D HN 0.620 nan 8.370 nan 0.000 0.545 49 K N -0.584 119.839 120.400 0.039 0.000 2.077 49 K HA -0.184 4.136 4.320 0.000 0.000 0.213 49 K C 1.216 177.795 176.600 -0.034 0.000 1.051 49 K CA 1.722 58.016 56.287 0.010 0.000 0.929 49 K CB -0.422 32.093 32.500 0.025 0.000 0.715 49 K HN 0.394 nan 8.250 nan 0.000 0.451 50 N N 0.164 118.828 118.700 -0.060 0.000 2.434 50 N HA 0.005 4.746 4.740 0.000 0.000 0.196 50 N C 0.522 175.793 175.510 -0.398 0.000 1.183 50 N CA 0.959 53.882 53.050 -0.212 0.000 0.849 50 N CB 0.849 39.205 38.487 -0.218 0.000 0.992 50 N HN 0.439 nan 8.380 nan 0.000 0.460 51 G N 0.931 109.604 108.800 -0.212 0.000 2.198 51 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 51 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 51 G C -0.325 174.504 174.900 -0.118 0.000 1.042 51 G CA -0.327 44.671 45.100 -0.169 0.000 0.791 51 G HN 0.380 nan 8.290 nan 0.000 0.502 52 F N -0.221 119.766 119.950 0.061 0.000 2.427 52 F HA 0.538 5.066 4.527 0.001 0.000 0.346 52 F C 1.153 176.960 175.800 0.012 0.000 1.120 52 F CA -1.306 56.755 58.000 0.102 0.000 1.033 52 F CB 1.184 40.223 39.000 0.066 0.000 1.126 52 F HN -0.091 nan 8.300 nan 0.000 0.462 53 L N 4.382 125.775 121.223 0.284 0.000 2.416 53 L HA 0.079 4.419 4.340 0.000 0.000 0.272 53 L C 0.205 177.057 176.870 -0.030 0.000 1.161 53 L CA -0.441 54.466 54.840 0.112 0.000 0.845 53 L CB 0.451 42.624 42.059 0.189 0.000 1.119 53 L HN 0.495 nan 8.230 nan 0.000 0.464 54 Q N 4.192 123.929 119.800 -0.105 0.000 2.678 54 Q HA 0.061 4.401 4.340 0.000 0.000 0.222 54 Q C -0.221 175.853 176.000 0.122 0.000 1.281 54 Q CA 0.259 56.047 55.803 -0.026 0.000 0.994 54 Q CB 0.101 28.875 28.738 0.060 0.000 1.452 54 Q HN 0.572 nan 8.270 nan 0.000 0.570 55 Y N -0.360 120.161 120.300 0.367 0.000 2.507 55 Y HA 0.032 4.582 4.550 0.000 0.000 0.263 55 Y C 0.532 176.767 175.900 0.558 0.000 1.093 55 Y CA 0.132 58.472 58.100 0.401 0.000 1.285 55 Y CB 0.963 39.532 38.460 0.182 0.000 1.115 55 Y HN 0.338 nan 8.280 nan 0.000 0.533 56 D N 0.490 121.314 120.400 0.707 0.000 2.889 56 D HA 0.150 4.791 4.640 0.000 0.000 0.243 56 D C -0.615 175.881 176.300 0.327 0.000 1.270 56 D CA 0.255 54.573 54.000 0.530 0.000 0.838 56 D CB 0.049 40.938 40.800 0.149 0.000 1.040 56 D HN 0.015 nan 8.370 nan 0.000 0.480 57 V N -3.247 116.863 119.914 0.327 0.000 3.040 57 V HA 0.363 4.483 4.120 0.000 0.000 0.312 57 V C 1.136 177.291 176.094 0.102 0.000 1.115 57 V CA -1.006 61.384 62.300 0.150 0.000 0.998 57 V CB 1.799 33.715 31.823 0.156 0.000 1.042 57 V HN -0.075 nan 8.190 nan 0.000 0.433 58 L N -0.223 121.011 121.223 0.019 0.000 2.191 58 L HA -0.062 4.279 4.340 0.000 0.000 0.212 58 L C 2.305 179.195 176.870 0.033 0.000 1.103 58 L CA 1.368 56.201 54.840 -0.011 0.000 0.769 58 L CB -0.285 41.794 42.059 0.032 0.000 0.908 58 L HN 0.838 nan 8.230 nan 0.000 0.438 59 E N 0.253 120.495 120.200 0.069 0.000 2.409 59 E HA -0.123 4.227 4.350 0.000 0.000 0.198 59 E C 1.811 178.460 176.600 0.081 0.000 1.024 59 E CA 0.906 57.348 56.400 0.070 0.000 0.861 59 E CB -0.164 29.577 29.700 0.068 0.000 0.788 59 E HN 0.401 nan 8.360 nan 0.000 0.521 60 A N -0.153 122.743 122.820 0.127 0.000 2.307 60 A HA 0.275 4.595 4.320 0.000 0.000 0.218 60 A C 0.180 177.907 177.584 0.239 0.000 1.228 60 A CA 0.005 52.153 52.037 0.185 0.000 0.857 60 A CB 0.048 19.217 19.000 0.282 0.000 0.897 60 A HN 0.106 nan 8.150 nan 0.000 0.495 61 L N 0.297 121.569 121.223 0.082 0.000 2.381 61 L HA 0.392 4.733 4.340 0.000 0.000 0.268 61 L C -0.263 176.609 176.870 0.004 0.000 0.997 61 L CA -0.770 54.059 54.840 -0.019 0.000 0.818 61 L CB 1.718 43.650 42.059 -0.211 0.000 1.310 61 L HN 0.091 nan 8.230 nan 0.000 0.416 69 A N 1.962 124.802 122.820 0.033 0.000 1.968 69 A HA 0.255 4.576 4.320 0.000 0.000 0.217 69 A C 1.826 179.467 177.584 0.095 0.000 1.169 69 A CA 1.383 53.481 52.037 0.102 0.000 0.638 69 A CB -0.712 18.395 19.000 0.178 0.000 0.812 69 A HN 0.617 nan 8.150 nan 0.000 0.446 70 I N -0.530 120.047 120.570 0.011 0.000 2.353 70 I HA -0.171 3.999 4.170 0.000 0.000 0.248 70 I C 2.580 178.773 176.117 0.127 0.000 1.119 70 I CA 1.201 62.525 61.300 0.041 0.000 1.417 70 I CB -0.295 37.656 38.000 -0.082 0.000 1.078 70 I HN 0.206 nan 8.210 nan 0.000 0.421 71 S N 0.079 115.818 115.700 0.065 0.000 2.368 71 S HA -0.198 4.272 4.470 0.000 0.000 0.225 71 S C 2.213 176.866 174.600 0.087 0.000 1.030 71 S CA 1.268 59.506 58.200 0.062 0.000 0.999 71 S CB -0.445 62.770 63.200 0.026 0.000 0.844 71 S HN 0.478 nan 8.310 nan 0.000 0.459 72 C N 0.273 119.634 119.300 0.103 0.000 2.413 72 C HA -0.084 4.376 4.460 0.000 0.000 0.277 72 C C 1.656 176.713 174.990 0.111 0.000 1.228 72 C CA -0.116 58.961 59.018 0.099 0.000 1.731 72 C CB -1.036 26.773 27.740 0.115 0.000 2.042 72 C HN 0.761 nan 8.230 nan 0.000 0.468 76 S N 0.852 116.436 115.700 -0.193 0.000 2.489 76 S HA 0.286 4.756 4.470 0.000 0.000 0.228 76 S C 2.027 176.420 174.600 -0.345 0.000 0.995 76 S CA 0.592 58.713 58.200 -0.131 0.000 0.934 76 S CB 0.029 63.185 63.200 -0.072 0.000 0.771 76 S HN 0.563 nan 8.310 nan 0.000 0.522 77 A N 2.880 125.352 122.820 -0.581 0.000 1.930 77 A HA 0.028 4.348 4.320 0.000 0.000 0.217 77 A C 2.146 179.430 177.584 -0.499 0.000 1.175 77 A CA 0.743 52.375 52.037 -0.675 0.000 0.627 77 A CB -0.554 17.784 19.000 -1.104 0.000 0.815 77 A HN 0.597 nan 8.150 nan 0.000 0.443 78 R N -0.121 120.009 120.500 -0.618 0.000 2.395 78 R HA 0.025 4.366 4.340 0.000 0.000 0.202 78 R C -0.353 175.574 176.300 -0.623 0.000 1.088 78 R CA 0.453 56.206 56.100 -0.580 0.000 1.090 78 R CB -0.387 29.569 30.300 -0.574 0.000 0.876 78 R HN 0.624 nan 8.270 nan 0.000 0.477 93 P HA 0.317 nan 4.420 nan 0.000 0.265 93 P C -1.021 176.580 177.300 0.501 0.000 1.193 93 P CA 0.353 63.623 63.100 0.284 0.000 0.765 93 P CB 0.434 32.180 31.700 0.076 0.000 0.823 94 I N 3.327 124.204 120.570 0.511 0.000 2.465 94 I HA 0.383 4.553 4.170 0.000 0.000 0.291 94 I C -0.589 175.621 176.117 0.154 0.000 1.014 94 I CA -0.948 60.580 61.300 0.380 0.000 1.093 94 I CB 1.871 40.042 38.000 0.285 0.000 1.267 94 I HN 0.140 nan 8.210 nan 0.000 0.431 95 L N 7.997 129.113 121.223 -0.179 0.000 2.349 95 L HA 0.600 4.940 4.340 0.000 0.000 0.278 95 L C -1.012 175.743 176.870 -0.193 0.000 0.996 95 L CA -0.107 54.391 54.840 -0.570 0.000 0.825 95 L CB 1.343 42.533 42.059 -1.449 0.000 1.243 95 L HN 0.406 nan 8.230 nan 0.000 0.412 96 I N 6.486 126.997 120.570 -0.099 0.000 2.312 96 I HA 0.368 4.538 4.170 0.000 0.000 0.290 96 I C -0.522 175.604 176.117 0.015 0.000 1.008 96 I CA -0.327 60.992 61.300 0.031 0.000 1.226 96 I CB 1.254 39.300 38.000 0.076 0.000 1.371 96 I HN 0.500 nan 8.210 nan 0.000 0.468 97 I N 6.655 127.281 120.570 0.093 0.000 2.330 97 I HA 0.190 4.361 4.170 0.000 0.000 0.286 97 I C -0.182 175.998 176.117 0.104 0.000 1.025 97 I CA -0.552 60.812 61.300 0.107 0.000 1.197 97 I CB 1.045 39.181 38.000 0.227 0.000 1.358 97 I HN 0.577 nan 8.210 nan 0.000 0.467 98 E N 5.774 126.017 120.200 0.071 0.000 2.179 98 E HA 0.883 5.233 4.350 0.000 0.000 0.275 98 E C -0.378 176.255 176.600 0.055 0.000 0.945 98 E CA -0.731 55.703 56.400 0.056 0.000 0.792 98 E CB 2.076 31.815 29.700 0.066 0.000 1.125 98 E HN 0.655 nan 8.360 nan 0.000 0.397 99 G N 1.581 110.397 108.800 0.028 0.000 2.556 99 G HA2 0.272 4.232 3.960 0.000 0.000 0.294 99 G HA3 0.272 4.232 3.960 0.000 0.000 0.294 99 G C -0.479 174.448 174.900 0.045 0.000 1.516 99 G CA -0.555 44.584 45.100 0.064 0.000 0.824 99 G HN 0.686 nan 8.290 nan 0.000 0.535 100 F N -0.231 119.680 119.950 -0.064 0.000 2.748 100 F HA 0.567 5.095 4.527 0.001 0.000 0.299 100 F C 0.414 176.072 175.800 -0.238 0.000 1.154 100 F CA 0.075 58.040 58.000 -0.059 0.000 1.446 100 F CB 0.312 39.319 39.000 0.013 0.000 1.112 100 F HN 0.206 nan 8.300 nan 0.000 0.584 101 L N 1.676 122.293 121.223 -1.010 0.000 2.457 101 L HA 0.398 4.738 4.340 0.000 0.000 0.259 101 L C -0.434 176.087 176.870 -0.580 0.000 1.377 101 L CA -0.139 53.973 54.840 -1.213 0.000 0.887 101 L CB 1.222 42.365 42.059 -1.525 0.000 1.085 101 L HN 0.234 nan 8.230 nan 0.000 0.509 102 L N 0.580 121.606 121.223 -0.329 0.000 2.624 102 L HA 0.240 4.580 4.340 0.000 0.000 0.222 102 L C 0.742 177.770 176.870 0.264 0.000 1.046 102 L CA 0.244 55.017 54.840 -0.113 0.000 0.872 102 L CB 0.011 41.879 42.059 -0.319 0.000 1.190 102 L HN 0.276 nan 8.230 nan 0.000 0.487 103 F N 1.542 121.798 119.950 0.511 0.000 2.725 103 F HA 0.060 4.588 4.527 0.001 0.000 0.303 103 F C 1.522 177.596 175.800 0.457 0.000 1.167 103 F CA -0.170 58.149 58.000 0.532 0.000 1.403 103 F CB -0.844 38.321 39.000 0.276 0.000 1.077 103 F HN 0.304 nan 8.300 nan 0.000 0.537 104 N N -1.313 117.727 118.700 0.567 0.000 2.160 104 N HA -0.043 4.697 4.740 0.000 0.000 0.226 104 N C -0.504 175.188 175.510 0.303 0.000 1.256 104 N CA -0.195 53.089 53.050 0.389 0.000 0.890 104 N CB -0.467 38.260 38.487 0.399 0.000 1.116 104 N HN 0.220 nan 8.380 nan 0.000 0.517 105 Y N 2.978 123.398 120.300 0.200 0.000 2.700 105 Y HA 0.365 4.915 4.550 0.000 0.000 0.333 105 Y C 1.077 177.041 175.900 0.107 0.000 1.036 105 Y CA -0.874 57.283 58.100 0.095 0.000 1.287 105 Y CB 0.703 39.180 38.460 0.029 0.000 1.132 105 Y HN -0.252 nan 8.280 nan 0.000 0.510 106 K N 3.793 124.079 120.400 -0.191 0.000 2.127 106 K HA -0.189 4.132 4.320 0.000 0.000 0.212 106 K C -0.840 175.616 176.600 -0.239 0.000 1.050 106 K CA 1.774 57.967 56.287 -0.157 0.000 0.929 106 K CB -1.567 30.838 32.500 -0.159 0.000 0.715 106 K HN 0.538 nan 8.250 nan 0.000 0.457 107 P HA -0.080 nan 4.420 nan 0.000 0.223 107 P C 1.324 178.482 177.300 -0.237 0.000 1.144 107 P CA 0.927 63.851 63.100 -0.294 0.000 0.783 107 P CB 0.053 31.571 31.700 -0.302 0.000 0.771 108 L N -1.362 119.736 121.223 -0.209 0.000 2.354 108 L HA -0.034 4.306 4.340 0.000 0.000 0.212 108 L C 1.701 178.087 176.870 -0.806 0.000 1.091 108 L CA 0.667 55.203 54.840 -0.506 0.000 0.828 108 L CB -0.665 41.170 42.059 -0.373 0.000 0.973 108 L HN -0.121 nan 8.230 nan 0.000 0.461 109 D N 0.054 120.188 120.400 -0.442 0.000 2.170 109 D HA -0.219 4.421 4.640 0.000 0.000 0.193 109 D C 1.759 177.649 176.300 -0.684 0.000 1.004 109 D CA 2.075 55.681 54.000 -0.657 0.000 0.860 109 D CB -0.399 40.221 40.800 -0.300 0.000 0.931 109 D HN 0.349 nan 8.370 nan 0.000 0.448 110 T N -2.308 111.968 114.554 -0.464 0.000 3.278 110 T HA 0.317 4.667 4.350 0.000 0.000 0.251 110 T C 1.565 176.047 174.700 -0.364 0.000 1.039 110 T CA -0.149 61.746 62.100 -0.342 0.000 0.935 110 T CB -0.136 68.598 68.868 -0.222 0.000 1.034 110 T HN 0.153 nan 8.240 nan 0.000 0.575 111 I N -1.743 118.499 120.570 -0.547 0.000 4.607 111 I HA 0.308 4.478 4.170 0.000 0.000 0.324 111 I C 0.165 176.023 176.117 -0.431 0.000 1.279 111 I CA -0.849 60.153 61.300 -0.498 0.000 1.286 111 I CB 0.542 38.181 38.000 -0.600 0.000 1.265 111 I HN 0.277 nan 8.210 nan 0.000 0.446 112 W N 2.753 123.855 121.300 -0.329 0.000 2.231 112 W HA 0.005 4.665 4.660 0.000 0.000 0.341 112 W C 1.294 177.595 176.519 -0.363 0.000 1.298 112 W CA -0.251 56.894 57.345 -0.334 0.000 1.266 112 W CB 0.223 29.425 29.460 -0.430 0.000 1.172 112 W HN 0.017 nan 8.180 nan 0.000 0.568 113 N N 0.888 119.498 118.700 -0.151 0.000 2.382 113 N HA 0.099 4.839 4.740 0.000 0.000 0.200 113 N C -0.263 175.042 175.510 -0.342 0.000 1.122 113 N CA 0.226 53.018 53.050 -0.430 0.000 0.870 113 N CB 0.522 38.353 38.487 -1.093 0.000 1.176 113 N HN 0.289 nan 8.380 nan 0.000 0.474 114 R N -0.063 120.293 120.500 -0.239 0.000 2.535 114 R HA 0.374 4.714 4.340 0.000 0.000 0.274 114 R C -1.773 174.355 176.300 -0.286 0.000 1.090 114 R CA -0.194 55.790 56.100 -0.192 0.000 0.930 114 R CB 1.379 31.684 30.300 0.008 0.000 1.223 114 R HN -0.206 nan 8.270 nan 0.000 0.441 115 S N 3.008 118.419 115.700 -0.482 0.000 2.502 115 S HA 0.578 5.048 4.470 0.000 0.000 0.304 115 S C -1.534 172.660 174.600 -0.677 0.000 1.097 115 S CA -0.562 57.310 58.200 -0.546 0.000 1.045 115 S CB 0.845 63.632 63.200 -0.689 0.000 1.019 115 S HN 0.426 nan 8.310 nan 0.000 0.481 116 Y N 1.323 121.617 120.300 -0.011 0.000 2.409 116 Y HA 0.605 5.155 4.550 0.000 0.000 0.343 116 Y C -0.728 175.263 175.900 0.152 0.000 0.973 116 Y CA -0.939 57.172 58.100 0.018 0.000 1.064 116 Y CB 1.411 39.902 38.460 0.051 0.000 1.207 116 Y HN 0.688 nan 8.280 nan 0.000 0.452 117 F N 4.364 124.325 119.950 0.017 0.000 2.499 117 F HA 0.575 5.102 4.527 0.000 0.000 0.333 117 F C -1.400 174.494 175.800 0.157 0.000 1.138 117 F CA -0.840 57.205 58.000 0.074 0.000 0.945 117 F CB 0.736 39.611 39.000 -0.207 0.000 1.181 117 F HN 0.351 nan 8.300 nan 0.000 0.435 118 L N 5.608 126.676 121.223 -0.258 0.000 2.305 118 L HA 0.430 4.770 4.340 0.000 0.000 0.281 118 L C -0.066 176.718 176.870 -0.143 0.000 1.085 118 L CA -0.139 54.635 54.840 -0.110 0.000 0.813 118 L CB 1.388 43.397 42.059 -0.083 0.000 1.157 118 L HN 0.581 nan 8.230 nan 0.000 0.436 119 T N 4.232 118.852 114.554 0.111 0.000 2.807 119 T HA 0.643 4.993 4.350 0.000 0.000 0.279 119 T C -0.801 173.986 174.700 0.145 0.000 0.993 119 T CA -0.334 61.887 62.100 0.202 0.000 0.970 119 T CB 1.856 70.930 68.868 0.343 0.000 0.950 119 T HN 0.222 nan 8.240 nan 0.000 0.441 120 I N 4.287 124.945 120.570 0.147 0.000 2.656 120 I HA 0.483 4.653 4.170 0.000 0.000 0.292 120 I C -2.489 173.736 176.117 0.179 0.000 1.144 120 I CA -2.355 59.018 61.300 0.120 0.000 1.038 120 I CB 2.059 40.098 38.000 0.066 0.000 1.244 120 I HN 0.403 nan 8.210 nan 0.000 0.420 121 P HA 0.033 nan 4.420 nan 0.000 0.270 121 P C 0.087 177.436 177.300 0.082 0.000 1.227 121 P CA 0.188 63.380 63.100 0.154 0.000 0.788 121 P CB 0.291 32.046 31.700 0.092 0.000 0.926 122 Y N 1.417 121.643 120.300 -0.123 0.000 2.181 122 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 122 Y C 1.782 177.482 175.900 -0.333 0.000 1.146 122 Y CA 1.913 59.688 58.100 -0.542 0.000 1.164 122 Y CB -0.263 37.809 38.460 -0.647 0.000 0.982 122 Y HN 0.343 nan 8.280 nan 0.000 0.515 123 E N 0.152 120.214 120.200 -0.229 0.000 2.072 123 E HA -0.168 4.182 4.350 0.000 0.000 0.191 123 E C 2.038 178.470 176.600 -0.280 0.000 0.985 123 E CA 1.366 57.601 56.400 -0.275 0.000 0.801 123 E CB -0.308 29.350 29.700 -0.071 0.000 0.750 123 E HN 0.458 nan 8.360 nan 0.000 0.452 124 E N 0.480 120.576 120.200 -0.173 0.000 2.047 124 E HA -0.148 4.203 4.350 0.000 0.000 0.191 124 E C 2.018 178.512 176.600 -0.177 0.000 0.987 124 E CA 1.092 57.411 56.400 -0.134 0.000 0.799 124 E CB -0.761 28.905 29.700 -0.057 0.000 0.752 124 E HN 0.324 nan 8.360 nan 0.000 0.449 125 C N 0.837 120.033 119.300 -0.173 0.000 2.413 125 C HA -0.109 4.352 4.460 0.000 0.000 0.276 125 C C 2.674 177.452 174.990 -0.352 0.000 1.236 125 C CA 1.770 60.712 59.018 -0.127 0.000 1.735 125 C CB -0.984 26.792 27.740 0.059 0.000 2.031 125 C HN 0.522 nan 8.230 nan 0.000 0.474 126 K N -0.020 119.935 120.400 -0.741 0.000 2.147 126 K HA -0.159 4.161 4.320 0.000 0.000 0.205 126 K C 2.556 178.729 176.600 -0.711 0.000 1.049 126 K CA 1.266 56.752 56.287 -1.335 0.000 0.936 126 K CB -0.383 31.246 32.500 -1.451 0.000 0.722 126 K HN 0.577 nan 8.250 nan 0.000 0.446 127 R N 0.518 120.750 120.500 -0.445 0.000 2.057 127 R HA -0.056 4.285 4.340 0.000 0.000 0.229 127 R C 2.246 178.426 176.300 -0.200 0.000 1.136 127 R CA 1.274 57.210 56.100 -0.274 0.000 0.952 127 R CB -0.022 30.159 30.300 -0.198 0.000 0.848 127 R HN 0.136 nan 8.270 nan 0.000 0.430 128 R N -0.094 120.306 120.500 -0.167 0.000 2.091 128 R HA -0.165 4.175 4.340 0.000 0.000 0.238 128 R C 2.419 178.675 176.300 -0.073 0.000 1.136 128 R CA 1.701 57.742 56.100 -0.098 0.000 0.959 128 R CB -0.358 29.903 30.300 -0.064 0.000 0.856 128 R HN 0.092 nan 8.270 nan 0.000 0.437 129 R N 1.269 121.708 120.500 -0.103 0.000 2.091 129 R HA -0.121 4.220 4.340 0.000 0.000 0.238 129 R C 2.123 178.434 176.300 0.018 0.000 1.136 129 R CA 2.167 58.264 56.100 -0.005 0.000 0.959 129 R CB -0.364 29.867 30.300 -0.114 0.000 0.856 129 R HN 0.280 nan 8.270 nan 0.000 0.437 130 S N -1.502 114.139 115.700 -0.099 0.000 2.515 130 S HA -0.089 4.381 4.470 0.000 0.000 0.231 130 S C 1.562 176.137 174.600 -0.043 0.000 0.987 130 S CA 0.965 59.126 58.200 -0.065 0.000 0.936 130 S CB -0.430 62.698 63.200 -0.120 0.000 0.766 130 S HN 0.552 nan 8.310 nan 0.000 0.528 131 T N -1.287 113.236 114.554 -0.051 0.000 3.107 131 T HA 0.274 4.624 4.350 0.000 0.000 0.249 131 T C 0.474 175.130 174.700 -0.073 0.000 1.096 131 T CA -0.463 61.602 62.100 -0.059 0.000 1.012 131 T CB -0.198 68.631 68.868 -0.065 0.000 0.977 131 T HN 0.377 nan 8.240 nan 0.000 0.527 132 R N 0.884 121.343 120.500 -0.069 0.000 2.437 132 R HA 0.584 4.925 4.340 0.000 0.000 0.310 132 R C -1.579 174.616 176.300 -0.175 0.000 0.955 132 R CA -0.632 55.355 56.100 -0.189 0.000 0.851 132 R CB 1.714 31.822 30.300 -0.319 0.000 1.161 132 R HN 0.102 nan 8.270 nan 0.000 0.446 133 V N 6.038 125.825 119.914 -0.212 0.000 2.368 133 V HA 0.258 4.379 4.120 0.000 0.000 0.266 133 V C -0.456 175.503 176.094 -0.226 0.000 1.045 133 V CA -0.383 61.844 62.300 -0.121 0.000 0.899 133 V CB 0.317 32.084 31.823 -0.092 0.000 1.006 133 V HN 0.648 nan 8.190 nan 0.000 0.470 134 Y N 2.759 122.989 120.300 -0.117 0.000 2.418 134 Y HA 0.630 5.180 4.550 0.000 0.000 0.327 134 Y C 0.475 176.270 175.900 -0.175 0.000 1.309 134 Y CA -0.681 57.320 58.100 -0.166 0.000 1.423 134 Y CB 0.893 39.224 38.460 -0.216 0.000 1.423 134 Y HN 0.510 nan 8.280 nan 0.000 0.532 135 Q N 2.419 122.194 119.800 -0.041 0.000 2.350 135 Q HA 0.377 4.717 4.340 0.000 0.000 0.255 135 Q C -2.965 172.937 176.000 -0.164 0.000 0.951 135 Q CA -2.113 53.634 55.803 -0.093 0.000 0.751 135 Q CB 1.082 29.773 28.738 -0.077 0.000 1.296 135 Q HN 0.340 nan 8.270 nan 0.000 0.453 136 P HA 0.297 nan 4.420 nan 0.000 0.271 136 P C -2.551 174.654 177.300 -0.158 0.000 1.218 136 P CA -1.153 61.874 63.100 -0.121 0.000 0.780 136 P CB 0.201 31.854 31.700 -0.078 0.000 0.901 137 P HA 0.066 nan 4.420 nan 0.000 0.271 137 P C -0.492 176.712 177.300 -0.160 0.000 1.218 137 P CA 0.153 63.211 63.100 -0.071 0.000 0.780 137 P CB 0.198 31.877 31.700 -0.036 0.000 0.901 138 D N 0.895 121.220 120.400 -0.124 0.000 2.451 138 D HA 0.015 4.656 4.640 0.000 0.000 0.254 138 D C 0.745 177.015 176.300 -0.049 0.000 1.204 138 D CA 0.611 54.511 54.000 -0.166 0.000 0.896 138 D CB 0.085 40.924 40.800 0.066 0.000 1.136 138 D HN 0.291 nan 8.370 nan 0.000 0.499 139 S N 2.700 118.356 115.700 -0.074 0.000 2.596 139 S HA 0.314 4.785 4.470 0.000 0.000 0.260 139 S C -2.452 172.287 174.600 0.230 0.000 1.336 139 S CA -1.252 57.008 58.200 0.100 0.000 0.993 139 S CB 0.500 63.800 63.200 0.165 0.000 0.923 139 S HN 0.091 nan 8.310 nan 0.000 0.567 140 P HA 0.276 nan 4.420 nan 0.000 0.267 140 P C 0.797 178.285 177.300 0.312 0.000 1.209 140 P CA 1.272 64.492 63.100 0.199 0.000 0.763 140 P CB 0.139 31.917 31.700 0.131 0.000 0.816 141 G N 2.544 111.519 108.800 0.291 0.000 2.160 141 G HA2 -0.363 3.597 3.960 0.000 0.000 0.251 141 G HA3 -0.363 3.597 3.960 0.000 0.000 0.251 141 G C 0.721 175.832 174.900 0.351 0.000 1.008 141 G CA 0.260 45.554 45.100 0.324 0.000 0.724 141 G HN 0.509 nan 8.290 nan 0.000 0.514 142 Y N -0.166 120.252 120.300 0.197 0.000 2.163 142 Y HA 0.126 4.676 4.550 0.000 0.000 0.288 142 Y C 2.358 178.201 175.900 -0.095 0.000 1.136 142 Y CA 2.081 60.155 58.100 -0.043 0.000 1.147 142 Y CB -0.493 38.007 38.460 0.067 0.000 0.987 142 Y HN 0.328 nan 8.280 nan 0.000 0.509 143 F N 1.317 121.244 119.950 -0.038 0.000 2.043 143 F HA -0.296 4.231 4.527 0.000 0.000 0.297 143 F C 2.166 177.951 175.800 -0.024 0.000 1.121 143 F CA 2.511 60.473 58.000 -0.063 0.000 1.199 143 F CB -0.570 38.427 39.000 -0.005 0.000 0.968 143 F HN 0.106 nan 8.300 nan 0.000 0.478 144 D N -0.545 119.906 120.400 0.086 0.000 2.183 144 D HA -0.062 4.578 4.640 0.000 0.000 0.203 144 D C 2.359 178.632 176.300 -0.044 0.000 0.969 144 D CA 1.376 55.421 54.000 0.076 0.000 0.842 144 D CB -0.749 40.181 40.800 0.217 0.000 0.957 144 D HN 0.472 nan 8.370 nan 0.000 0.484 145 G N -1.094 107.605 108.800 -0.167 0.000 2.551 145 G HA2 -0.174 3.787 3.960 0.000 0.000 0.216 145 G HA3 -0.174 3.787 3.960 0.000 0.000 0.216 145 G C 1.325 175.866 174.900 -0.599 0.000 1.137 145 G CA 0.691 45.606 45.100 -0.309 0.000 0.798 145 G HN 0.312 nan 8.290 nan 0.000 0.536 146 H N -2.092 116.457 119.070 -0.868 0.000 1.933 146 H HA 0.174 4.730 4.556 0.001 0.000 0.174 146 H C 2.243 177.262 175.328 -0.515 0.000 0.918 146 H CA 0.597 56.201 56.048 -0.739 0.000 0.958 146 H CB 0.052 29.148 29.762 -1.109 0.000 1.056 146 H HN -0.067 nan 8.280 nan 0.000 0.350 147 V N 1.027 120.551 119.914 -0.650 0.000 2.233 147 V HA -0.286 3.834 4.120 0.000 0.000 0.247 147 V C 2.330 178.217 176.094 -0.344 0.000 1.050 147 V CA 2.282 64.304 62.300 -0.464 0.000 1.010 147 V CB -0.847 30.759 31.823 -0.362 0.000 0.637 147 V HN 0.566 nan 8.190 nan 0.000 0.444 148 W N 1.254 122.144 121.300 -0.683 0.000 2.355 148 W HA -0.046 4.615 4.660 0.000 0.000 0.309 148 W C -1.035 175.407 176.519 -0.127 0.000 1.206 148 W CA 0.792 57.906 57.345 -0.384 0.000 1.284 148 W CB -1.075 28.171 29.460 -0.356 0.000 1.145 148 W HN 0.284 nan 8.180 nan 0.000 0.502 152 L N 1.841 122.721 121.223 -0.572 0.000 2.079 152 L HA -0.201 4.140 4.340 0.000 0.000 0.210 152 L C 2.340 179.000 176.870 -0.351 0.000 1.081 152 L CA 2.345 56.857 54.840 -0.546 0.000 0.752 152 L CB -0.402 41.425 42.059 -0.388 0.000 0.896 152 L HN 0.287 nan 8.230 nan 0.000 0.433 153 K N -0.687 119.578 120.400 -0.224 0.000 2.211 153 K HA -0.238 4.082 4.320 0.000 0.000 0.203 153 K C 2.231 178.784 176.600 -0.078 0.000 1.050 153 K CA 1.148 57.359 56.287 -0.127 0.000 0.945 153 K CB -0.108 32.345 32.500 -0.078 0.000 0.732 153 K HN 0.198 nan 8.250 nan 0.000 0.451 154 Y N 1.019 121.173 120.300 -0.243 0.000 2.243 154 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 154 Y C 1.821 177.569 175.900 -0.254 0.000 1.124 154 Y CA 0.975 58.959 58.100 -0.193 0.000 1.159 154 Y CB -0.014 38.368 38.460 -0.130 0.000 1.008 154 Y HN -0.065 nan 8.280 nan 0.000 0.527 155 R N 0.706 120.864 120.500 -0.569 0.000 2.127 155 R HA -0.182 4.158 4.340 0.000 0.000 0.238 155 R C 2.230 178.272 176.300 -0.430 0.000 1.134 155 R CA 1.530 57.241 56.100 -0.649 0.000 0.975 155 R CB -0.739 29.165 30.300 -0.661 0.000 0.865 155 R HN 0.574 nan 8.270 nan 0.000 0.447 156 Q N 0.347 119.962 119.800 -0.309 0.000 2.137 156 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 156 Q C 0.080 175.974 176.000 -0.176 0.000 0.960 156 Q CA 0.700 56.374 55.803 -0.214 0.000 0.847 156 Q CB 0.361 29.003 28.738 -0.159 0.000 0.915 156 Q HN 0.396 nan 8.270 nan 0.000 0.448 160 D N 1.062 121.366 120.400 -0.159 0.000 2.323 160 D HA 0.043 4.683 4.640 0.000 0.000 0.209 160 D C 0.678 176.884 176.300 -0.156 0.000 0.973 160 D CA 0.245 54.172 54.000 -0.121 0.000 0.874 160 D CB 0.654 41.413 40.800 -0.069 0.000 0.930 160 D HN 0.294 nan 8.370 nan 0.000 0.521 161 I N 2.711 123.110 120.570 -0.284 0.000 2.919 161 I HA -0.157 4.013 4.170 0.000 0.000 0.299 161 I C 2.028 177.924 176.117 -0.367 0.000 1.221 161 I CA 0.545 61.537 61.300 -0.514 0.000 1.424 161 I CB 0.688 38.127 38.000 -0.936 0.000 1.358 161 I HN 0.043 nan 8.210 nan 0.000 0.551 162 T N 2.824 117.276 114.554 -0.169 0.000 3.044 162 T HA -0.013 4.337 4.350 0.000 0.000 0.255 162 T C 0.413 175.121 174.700 0.013 0.000 1.073 162 T CA -0.458 61.628 62.100 -0.023 0.000 1.125 162 T CB -0.052 68.878 68.868 0.102 0.000 0.908 162 T HN 0.682 nan 8.240 nan 0.000 0.480 163 W N 1.419 122.678 121.300 -0.068 0.000 2.030 163 W HA 0.650 5.310 4.660 0.000 0.000 0.412 163 W C 0.058 176.495 176.519 -0.136 0.000 1.715 163 W CA -1.203 56.090 57.345 -0.085 0.000 1.895 163 W CB 0.416 29.836 29.460 -0.066 0.000 1.381 163 W HN 0.021 nan 8.180 nan 0.000 0.717 164 E N 0.925 121.145 120.200 0.034 0.000 2.134 164 E HA 0.361 4.711 4.350 0.000 0.000 0.278 164 E C -1.528 174.929 176.600 -0.239 0.000 0.959 164 E CA -0.619 55.699 56.400 -0.136 0.000 0.783 164 E CB 1.314 30.990 29.700 -0.041 0.000 1.095 164 E HN 0.408 nan 8.360 nan 0.000 0.399 165 V N 5.201 124.850 119.914 -0.441 0.000 2.398 165 V HA 0.186 4.306 4.120 0.000 0.000 0.286 165 V C -0.070 175.741 176.094 -0.471 0.000 1.026 165 V CA -0.831 61.103 62.300 -0.611 0.000 0.868 165 V CB 1.733 32.986 31.823 -0.950 0.000 0.982 165 V HN 0.514 nan 8.190 nan 0.000 0.443 166 V N 6.262 125.938 119.914 -0.397 0.000 2.372 166 V HA 0.248 4.369 4.120 0.000 0.000 0.261 166 V C -0.404 175.651 176.094 -0.066 0.000 1.055 166 V CA -0.447 61.771 62.300 -0.137 0.000 0.930 166 V CB -0.079 31.715 31.823 -0.049 0.000 1.031 166 V HN 0.680 nan 8.190 nan 0.000 0.479 167 Y N 5.415 125.784 120.300 0.115 0.000 2.377 167 Y HA 0.436 4.986 4.550 0.000 0.000 0.330 167 Y C 0.410 176.422 175.900 0.187 0.000 1.108 167 Y CA -0.114 58.100 58.100 0.191 0.000 1.308 167 Y CB 0.557 39.106 38.460 0.148 0.000 1.216 167 Y HN 0.423 nan 8.280 nan 0.000 0.518 168 L N 3.018 124.426 121.223 0.309 0.000 2.330 168 L HA 0.370 4.710 4.340 0.000 0.000 0.271 168 L C -0.442 176.541 176.870 0.188 0.000 1.013 168 L CA -1.074 53.891 54.840 0.209 0.000 0.816 168 L CB 1.479 43.628 42.059 0.150 0.000 1.287 168 L HN 0.496 nan 8.230 nan 0.000 0.435 169 D N 1.225 121.708 120.400 0.137 0.000 2.411 169 D HA 0.164 4.804 4.640 0.000 0.000 0.225 169 D C 0.982 177.333 176.300 0.085 0.000 1.156 169 D CA -0.119 53.950 54.000 0.115 0.000 0.874 169 D CB 1.830 42.686 40.800 0.094 0.000 1.034 169 D HN 0.688 nan 8.370 nan 0.000 0.502 170 G N 2.289 111.137 108.800 0.081 0.000 2.625 170 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 170 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 170 G C 1.391 176.316 174.900 0.042 0.000 1.132 170 G CA 1.173 46.304 45.100 0.053 0.000 0.782 170 G HN 0.560 nan 8.290 nan 0.000 0.538 171 T N -1.872 112.711 114.554 0.048 0.000 3.067 171 T HA 0.214 4.564 4.350 0.000 0.000 0.261 171 T C 1.311 176.030 174.700 0.031 0.000 1.110 171 T CA 0.055 62.176 62.100 0.035 0.000 1.113 171 T CB 0.203 69.095 68.868 0.039 0.000 0.917 171 T HN 0.163 nan 8.240 nan 0.000 0.499 172 K N 1.700 122.124 120.400 0.039 0.000 2.185 172 K HA 0.240 4.560 4.320 0.000 0.000 0.245 172 K C 0.635 177.252 176.600 0.029 0.000 1.035 172 K CA -0.161 56.148 56.287 0.036 0.000 0.847 172 K CB 0.110 32.636 32.500 0.043 0.000 1.056 172 K HN 0.254 nan 8.250 nan 0.000 0.518 173 S N 0.150 115.867 115.700 0.029 0.000 2.573 173 S HA -0.071 4.400 4.470 0.000 0.000 0.277 173 S C 1.178 175.798 174.600 0.032 0.000 1.346 173 S CA -0.019 58.196 58.200 0.026 0.000 1.034 173 S CB 0.924 64.140 63.200 0.027 0.000 0.879 173 S HN 0.640 nan 8.310 nan 0.000 0.528 174 E N 1.588 121.803 120.200 0.024 0.000 2.107 174 E HA -0.170 4.180 4.350 0.000 0.000 0.191 174 E C 1.698 178.332 176.600 0.058 0.000 0.982 174 E CA 1.498 57.914 56.400 0.027 0.000 0.809 174 E CB -0.086 29.614 29.700 0.000 0.000 0.756 174 E HN 0.910 nan 8.360 nan 0.000 0.459 175 E N -0.231 120.004 120.200 0.057 0.000 2.299 175 E HA -0.121 4.229 4.350 0.000 0.000 0.193 175 E C 1.291 177.974 176.600 0.137 0.000 0.998 175 E CA 1.062 57.532 56.400 0.118 0.000 0.851 175 E CB 0.041 29.783 29.700 0.069 0.000 0.795 175 E HN 0.125 nan 8.360 nan 0.000 0.492 176 D N 0.815 121.260 120.400 0.077 0.000 2.183 176 D HA -0.017 4.623 4.640 0.000 0.000 0.203 176 D C 1.826 178.153 176.300 0.045 0.000 0.969 176 D CA 0.726 54.757 54.000 0.052 0.000 0.842 176 D CB 0.076 40.898 40.800 0.038 0.000 0.957 176 D HN 0.187 nan 8.370 nan 0.000 0.484 177 L N -0.398 120.861 121.223 0.060 0.000 2.044 177 L HA -0.084 4.257 4.340 0.000 0.000 0.205 177 L C 2.165 179.055 176.870 0.033 0.000 1.075 177 L CA 0.621 55.486 54.840 0.042 0.000 0.747 177 L CB -0.382 41.706 42.059 0.048 0.000 0.903 177 L HN 0.039 nan 8.230 nan 0.000 0.435 178 F N 0.909 120.827 119.950 -0.054 0.000 2.091 178 F HA -0.269 4.258 4.527 0.000 0.000 0.299 178 F C 2.157 177.934 175.800 -0.037 0.000 1.103 178 F CA 1.677 59.634 58.000 -0.072 0.000 1.228 178 F CB -0.420 38.519 39.000 -0.102 0.000 0.984 178 F HN -0.118 nan 8.300 nan 0.000 0.477 179 L N 0.004 121.059 121.223 -0.281 0.000 2.083 179 L HA -0.234 4.106 4.340 0.000 0.000 0.209 179 L C 2.696 179.462 176.870 -0.173 0.000 1.083 179 L CA 1.798 56.457 54.840 -0.302 0.000 0.752 179 L CB -0.863 41.147 42.059 -0.082 0.000 0.899 179 L HN 0.343 nan 8.230 nan 0.000 0.433 180 Q N -0.038 119.700 119.800 -0.104 0.000 2.050 180 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 180 Q C 2.211 178.155 176.000 -0.093 0.000 0.980 180 Q CA 1.983 57.751 55.803 -0.059 0.000 0.840 180 Q CB 0.072 28.800 28.738 -0.017 0.000 0.898 180 Q HN 0.351 nan 8.270 nan 0.000 0.424 181 V N 0.131 119.933 119.914 -0.186 0.000 2.358 181 V HA -0.245 3.875 4.120 0.000 0.000 0.246 181 V C 1.976 177.979 176.094 -0.151 0.000 1.047 181 V CA 1.877 63.999 62.300 -0.298 0.000 1.035 181 V CB -0.862 30.673 31.823 -0.480 0.000 0.658 181 V HN 0.465 nan 8.190 nan 0.000 0.452 182 Y N 1.124 121.178 120.300 -0.411 0.000 2.128 182 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 182 Y C 2.668 178.435 175.900 -0.222 0.000 1.154 182 Y CA 2.073 59.929 58.100 -0.406 0.000 1.149 182 Y CB 0.123 38.105 38.460 -0.796 0.000 0.976 182 Y HN 0.347 nan 8.280 nan 0.000 0.505 183 E N -0.180 119.922 120.200 -0.163 0.000 2.012 183 E HA -0.295 4.055 4.350 0.000 0.000 0.197 183 E C 1.849 178.372 176.600 -0.129 0.000 1.007 183 E CA 1.409 57.710 56.400 -0.166 0.000 0.816 183 E CB -0.402 29.250 29.700 -0.080 0.000 0.762 183 E HN 0.413 nan 8.360 nan 0.000 0.451 184 D N 0.600 120.975 120.400 -0.042 0.000 2.170 184 D HA -0.195 4.445 4.640 0.000 0.000 0.193 184 D C 1.785 178.105 176.300 0.034 0.000 1.004 184 D CA 0.893 54.914 54.000 0.037 0.000 0.860 184 D CB -0.111 40.778 40.800 0.149 0.000 0.931 184 D HN -0.005 nan 8.370 nan 0.000 0.448 185 L N 0.106 121.336 121.223 0.010 0.000 2.265 185 L HA -0.002 4.338 4.340 0.000 0.000 0.215 185 L C 2.071 178.833 176.870 -0.180 0.000 1.117 185 L CA 1.020 55.847 54.840 -0.021 0.000 0.782 185 L CB -0.223 41.847 42.059 0.019 0.000 0.914 185 L HN 0.259 nan 8.230 nan 0.000 0.441 186 I N -2.280 118.159 120.570 -0.217 0.000 3.265 186 I HA -0.110 4.060 4.170 0.000 0.000 0.282 186 I C 1.683 177.710 176.117 -0.149 0.000 1.207 186 I CA 0.263 61.425 61.300 -0.231 0.000 1.449 186 I CB -0.132 37.689 38.000 -0.300 0.000 1.121 186 I HN 0.194 nan 8.210 nan 0.000 0.442 187 Q N 0.693 120.431 119.800 -0.104 0.000 2.482 187 Q HA -0.033 4.308 4.340 0.000 0.000 0.209 187 Q C 1.413 177.395 176.000 -0.030 0.000 0.961 187 Q CA 0.553 56.323 55.803 -0.055 0.000 0.945 187 Q CB 0.328 29.047 28.738 -0.030 0.000 1.012 187 Q HN 0.394 nan 8.270 nan 0.000 0.515 188 E N -0.325 119.843 120.200 -0.052 0.000 2.364 188 E HA 0.088 4.438 4.350 0.000 0.000 0.203 188 E C 1.634 178.156 176.600 -0.129 0.000 0.888 188 E CA 0.209 56.598 56.400 -0.018 0.000 0.989 188 E CB 0.449 30.199 29.700 0.084 0.000 0.985 188 E HN 0.304 nan 8.360 nan 0.000 0.499 189 L N 0.723 121.798 121.223 -0.248 0.000 2.341 189 L HA 0.063 4.403 4.340 0.000 0.000 0.214 189 L C 2.409 179.200 176.870 -0.133 0.000 1.115 189 L CA 0.642 55.320 54.840 -0.271 0.000 0.820 189 L CB -0.321 41.559 42.059 -0.299 0.000 0.944 189 L HN 0.027 nan 8.230 nan 0.000 0.452 190 A N 0.602 123.360 122.820 -0.103 0.000 1.883 190 A HA -0.207 4.114 4.320 0.000 0.000 0.217 190 A C 1.854 179.415 177.584 -0.037 0.000 1.186 190 A CA 1.393 53.392 52.037 -0.064 0.000 0.624 190 A CB -0.330 18.637 19.000 -0.054 0.000 0.822 190 A HN 0.308 nan 8.150 nan 0.000 0.444 191 K N 0.240 120.625 120.400 -0.024 0.000 2.836 191 K HA 0.073 4.393 4.320 0.000 0.000 0.236 191 K C -0.148 176.458 176.600 0.010 0.000 1.015 191 K CA 0.157 56.444 56.287 0.001 0.000 1.194 191 K CB -0.027 32.485 32.500 0.020 0.000 1.002 191 K HN 0.484 nan 8.250 nan 0.000 0.479 192 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 192 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481