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 2wns_1_A DATA FIRST_RESID 7 DATA SEQUENCE ALGPLVTGLY DVQAFKFGDF VLKSGLSSPI YIDLRGIVSR PRLLSQVADI DATA SEQUENCE LFQTAQNAGI SFDTVCGVPY TALPLATVIC STNQIPMLIR RKETKDYGTK DATA SEQUENCE RLVEGTINPG ETCLIIEDVV TSGSSVLETV EVLQKEGLKV TDAIVLLDRE DATA SEQUENCE QGGKDKLQAH GIRLHSVCTL SKMLEILEQQ KKVDAETVGR VKRFIQE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.602 177.584 0.030 0.000 1.274 7 A CA 0.000 52.052 52.037 0.025 0.000 0.836 7 A CB 0.000 19.016 19.000 0.026 0.000 0.831 8 L N -0.232 121.009 121.223 0.030 0.000 2.093 8 L HA -0.035 4.305 4.340 0.000 0.000 0.208 8 L C 2.747 179.643 176.870 0.043 0.000 1.085 8 L CA 1.616 56.480 54.840 0.039 0.000 0.755 8 L CB -0.497 41.583 42.059 0.036 0.000 0.904 8 L HN 0.559 nan 8.230 nan 0.000 0.435 9 G N 0.987 109.806 108.800 0.032 0.000 2.545 9 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 9 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 9 G C -0.677 174.248 174.900 0.041 0.000 1.218 9 G CA 0.859 45.977 45.100 0.029 0.000 0.787 9 G HN 0.302 nan 8.290 nan 0.000 0.571 10 P HA -0.084 nan 4.420 nan 0.000 0.215 10 P C 2.074 179.410 177.300 0.061 0.000 1.153 10 P CA 0.678 63.806 63.100 0.045 0.000 0.853 10 P CB -0.155 31.567 31.700 0.036 0.000 0.788 11 L N -0.538 120.721 121.223 0.061 0.000 2.012 11 L HA -0.163 4.178 4.340 0.000 0.000 0.210 11 L C 2.197 179.133 176.870 0.110 0.000 1.073 11 L CA 1.942 56.825 54.840 0.071 0.000 0.748 11 L CB -1.157 40.938 42.059 0.061 0.000 0.891 11 L HN -0.193 nan 8.230 nan 0.000 0.431 12 V N -0.690 119.302 119.914 0.130 0.000 2.295 12 V HA -0.304 3.817 4.120 0.000 0.000 0.246 12 V C 2.483 178.738 176.094 0.269 0.000 1.049 12 V CA 2.238 64.668 62.300 0.216 0.000 1.024 12 V CB -1.067 30.850 31.823 0.156 0.000 0.648 12 V HN 0.578 nan 8.190 nan 0.000 0.447 13 T N 0.405 115.062 114.554 0.171 0.000 2.720 13 T HA -0.161 4.189 4.350 0.000 0.000 0.268 13 T C 1.924 176.748 174.700 0.207 0.000 1.037 13 T CA 1.646 63.849 62.100 0.173 0.000 1.144 13 T CB -0.748 68.174 68.868 0.090 0.000 0.864 13 T HN 0.630 nan 8.240 nan 0.000 0.444 14 G N 1.270 110.157 108.800 0.145 0.000 2.440 14 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 14 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 14 G C 1.508 176.474 174.900 0.110 0.000 1.154 14 G CA 0.551 45.716 45.100 0.108 0.000 0.767 14 G HN 0.442 nan 8.290 nan 0.000 0.552 15 L N -1.240 120.062 121.223 0.131 0.000 2.056 15 L HA -0.042 4.298 4.340 0.000 0.000 0.207 15 L C 2.571 179.485 176.870 0.072 0.000 1.078 15 L CA 1.165 56.028 54.840 0.039 0.000 0.749 15 L CB -0.470 41.585 42.059 -0.007 0.000 0.901 15 L HN 0.296 nan 8.230 nan 0.000 0.433 16 Y N 1.210 121.667 120.300 0.263 0.000 2.165 16 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 16 Y C 2.059 178.059 175.900 0.167 0.000 1.155 16 Y CA 1.764 60.078 58.100 0.356 0.000 1.164 16 Y CB -0.061 38.603 38.460 0.340 0.000 0.978 16 Y HN 0.236 nan 8.280 nan 0.000 0.513 17 D N -0.467 120.093 120.400 0.267 0.000 2.363 17 D HA -0.053 4.587 4.640 0.000 0.000 0.226 17 D C 1.364 177.686 176.300 0.037 0.000 1.020 17 D CA 1.070 55.163 54.000 0.154 0.000 0.892 17 D CB -0.095 40.800 40.800 0.160 0.000 0.900 17 D HN 0.396 nan 8.370 nan 0.000 0.531 18 V N -2.343 117.562 119.914 -0.015 0.000 3.177 18 V HA 0.216 4.336 4.120 0.000 0.000 0.342 18 V C -0.114 175.913 176.094 -0.112 0.000 1.379 18 V CA -0.505 61.763 62.300 -0.055 0.000 1.191 18 V CB -0.363 31.428 31.823 -0.053 0.000 1.167 18 V HN -0.145 nan 8.190 nan 0.000 0.471 19 Q N 0.110 119.813 119.800 -0.161 0.000 2.487 19 Q HA -0.254 4.086 4.340 0.000 0.000 0.279 19 Q C 1.304 177.157 176.000 -0.244 0.000 1.228 19 Q CA 1.035 56.711 55.803 -0.212 0.000 0.873 19 Q CB -2.186 26.479 28.738 -0.123 0.000 1.260 19 Q HN 0.982 nan 8.270 nan 0.000 0.471 20 A N -0.964 121.630 122.820 -0.375 0.000 2.015 20 A HA 0.118 4.438 4.320 0.000 0.000 0.219 20 A C 0.268 177.461 177.584 -0.653 0.000 1.163 20 A CA 0.831 52.529 52.037 -0.566 0.000 0.646 20 A CB 0.081 18.590 19.000 -0.819 0.000 0.806 20 A HN 0.303 nan 8.150 nan 0.000 0.448 21 F N 1.166 121.012 119.950 -0.174 0.000 2.385 21 F HA 0.419 4.946 4.527 0.000 0.000 0.360 21 F C 0.161 175.837 175.800 -0.205 0.000 1.122 21 F CA -0.785 57.093 58.000 -0.204 0.000 1.090 21 F CB 1.182 40.154 39.000 -0.047 0.000 1.150 21 F HN -0.151 nan 8.300 nan 0.000 0.472 22 K N 4.383 124.697 120.400 -0.143 0.000 2.206 22 K HA 0.533 4.853 4.320 0.000 0.000 0.264 22 K C -1.178 175.364 176.600 -0.096 0.000 0.967 22 K CA -0.564 55.716 56.287 -0.013 0.000 0.844 22 K CB 1.815 34.307 32.500 -0.015 0.000 1.099 22 K HN 0.379 nan 8.250 nan 0.000 0.441 23 F N 0.100 120.260 119.950 0.351 0.000 2.508 23 F HA 0.674 5.201 4.527 -0.000 0.000 0.325 23 F C 0.969 176.895 175.800 0.211 0.000 1.090 23 F CA -0.110 58.080 58.000 0.318 0.000 0.945 23 F CB 2.449 41.549 39.000 0.165 0.000 1.156 23 F HN 0.743 nan 8.300 nan 0.000 0.463 24 G N 1.745 110.618 108.800 0.122 0.000 2.368 24 G HA2 0.253 4.213 3.960 0.000 0.000 0.269 24 G HA3 0.253 4.213 3.960 0.000 0.000 0.269 24 G C -2.322 172.146 174.900 -0.720 0.000 1.291 24 G CA -0.967 43.911 45.100 -0.370 0.000 0.903 24 G HN 0.559 nan 8.290 nan 0.000 0.483 25 D N -0.149 119.744 120.400 -0.846 0.000 2.414 25 D HA 0.691 5.332 4.640 0.000 0.000 0.232 25 D C -0.777 175.094 176.300 -0.715 0.000 1.070 25 D CA -0.299 53.331 54.000 -0.616 0.000 0.839 25 D CB 0.554 41.175 40.800 -0.298 0.000 1.079 25 D HN 0.253 nan 8.370 nan 0.000 0.521 26 F N 1.950 121.864 119.950 -0.060 0.000 2.575 26 F HA 0.609 5.137 4.527 0.002 0.000 0.330 26 F C -0.055 175.734 175.800 -0.017 0.000 1.056 26 F CA -1.194 56.768 58.000 -0.064 0.000 0.964 26 F CB 1.569 40.525 39.000 -0.074 0.000 1.258 26 F HN -0.018 nan 8.300 nan 0.000 0.484 27 V N 3.169 123.189 119.914 0.176 0.000 2.448 27 V HA 0.401 4.521 4.120 0.000 0.000 0.295 27 V C 0.001 176.172 176.094 0.129 0.000 1.025 27 V CA -0.836 61.543 62.300 0.132 0.000 0.859 27 V CB 1.523 33.394 31.823 0.080 0.000 0.988 27 V HN 0.547 nan 8.190 nan 0.000 0.431 28 L N 3.127 124.438 121.223 0.146 0.000 2.468 28 L HA 0.389 4.729 4.340 0.000 0.000 0.254 28 L C 1.816 178.748 176.870 0.103 0.000 1.171 28 L CA -0.386 54.545 54.840 0.152 0.000 0.809 28 L CB 0.389 42.534 42.059 0.144 0.000 1.155 28 L HN 0.649 nan 8.230 nan 0.000 0.473 29 K N 0.420 120.878 120.400 0.096 0.000 2.089 29 K HA -0.201 4.120 4.320 0.000 0.000 0.210 29 K C 1.836 178.463 176.600 0.044 0.000 1.048 29 K CA 2.021 58.343 56.287 0.059 0.000 0.926 29 K CB -0.044 32.483 32.500 0.044 0.000 0.714 29 K HN 0.763 nan 8.250 nan 0.000 0.448 30 S N -1.331 114.396 115.700 0.046 0.000 2.607 30 S HA 0.083 4.553 4.470 0.000 0.000 0.224 30 S C 1.260 175.887 174.600 0.045 0.000 0.969 30 S CA 0.614 58.837 58.200 0.037 0.000 0.927 30 S CB 0.258 63.479 63.200 0.034 0.000 0.772 30 S HN 0.550 nan 8.310 nan 0.000 0.533 31 G N 0.607 109.441 108.800 0.057 0.000 2.176 31 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 31 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 31 G C -0.045 174.901 174.900 0.075 0.000 0.979 31 G CA 0.126 45.261 45.100 0.058 0.000 0.641 31 G HN 0.538 nan 8.290 nan 0.000 0.530 32 L N 2.025 123.302 121.223 0.090 0.000 2.416 32 L HA 0.416 4.756 4.340 0.000 0.000 0.272 32 L C 1.042 178.009 176.870 0.162 0.000 1.161 32 L CA -0.358 54.553 54.840 0.119 0.000 0.845 32 L CB 1.131 43.262 42.059 0.121 0.000 1.119 32 L HN 0.157 nan 8.230 nan 0.000 0.464 33 S N 1.607 117.429 115.700 0.203 0.000 2.572 33 S HA 0.253 4.723 4.470 0.000 0.000 0.279 33 S C 0.039 174.834 174.600 0.326 0.000 1.341 33 S CA -0.332 58.023 58.200 0.258 0.000 1.043 33 S CB 1.108 64.510 63.200 0.336 0.000 0.887 33 S HN 0.644 nan 8.310 nan 0.000 0.516 34 S N 1.726 117.537 115.700 0.185 0.000 2.546 34 S HA 0.513 4.983 4.470 0.000 0.000 0.272 34 S C -2.422 172.160 174.600 -0.030 0.000 1.140 34 S CA -1.388 56.871 58.200 0.099 0.000 0.920 34 S CB 1.686 65.011 63.200 0.209 0.000 1.083 34 S HN 0.437 nan 8.310 nan 0.000 0.476 35 P HA 0.262 nan 4.420 nan 0.000 0.245 35 P C 0.120 177.555 177.300 0.225 0.000 1.206 35 P CA 0.250 63.278 63.100 -0.121 0.000 0.781 35 P CB 0.170 31.716 31.700 -0.256 0.000 0.994 36 I N -1.042 119.655 120.570 0.212 0.000 2.730 36 I HA 0.505 4.675 4.170 0.000 0.000 0.298 36 I C -1.856 174.202 176.117 -0.097 0.000 1.089 36 I CA -1.476 59.828 61.300 0.006 0.000 1.041 36 I CB 2.614 40.518 38.000 -0.161 0.000 1.235 36 I HN -0.303 nan 8.210 nan 0.000 0.423 37 Y N 6.812 126.771 120.300 -0.569 0.000 2.433 37 Y HA 0.600 5.150 4.550 0.001 0.000 0.337 37 Y C -1.499 174.137 175.900 -0.440 0.000 1.026 37 Y CA -0.716 56.990 58.100 -0.657 0.000 1.037 37 Y CB 1.544 39.209 38.460 -1.326 0.000 1.245 37 Y HN 0.381 nan 8.280 nan 0.000 0.443 38 I N 5.610 125.742 120.570 -0.729 0.000 2.330 38 I HA 0.281 4.451 4.170 0.000 0.000 0.289 38 I C -0.896 174.863 176.117 -0.595 0.000 1.001 38 I CA -0.292 60.694 61.300 -0.525 0.000 1.193 38 I CB 1.283 39.080 38.000 -0.337 0.000 1.345 38 I HN 0.477 nan 8.210 nan 0.000 0.461 39 D N 6.486 126.651 120.400 -0.391 0.000 2.471 39 D HA 0.351 4.991 4.640 0.000 0.000 0.245 39 D C 0.199 176.367 176.300 -0.220 0.000 1.116 39 D CA -0.337 53.527 54.000 -0.226 0.000 0.853 39 D CB 1.245 42.020 40.800 -0.043 0.000 1.123 39 D HN 0.427 nan 8.370 nan 0.000 0.540 40 L N 3.466 124.579 121.223 -0.183 0.000 2.611 40 L HA 0.250 4.590 4.340 0.000 0.000 0.229 40 L C 2.094 178.906 176.870 -0.097 0.000 1.137 40 L CA -0.142 54.606 54.840 -0.153 0.000 0.901 40 L CB 0.045 42.023 42.059 -0.135 0.000 1.098 40 L HN 0.227 nan 8.230 nan 0.000 0.456 41 R N 0.700 121.155 120.500 -0.074 0.000 2.152 41 R HA -0.098 4.242 4.340 0.000 0.000 0.232 41 R C 2.254 178.524 176.300 -0.050 0.000 1.117 41 R CA 1.258 57.331 56.100 -0.046 0.000 0.981 41 R CB -0.343 29.940 30.300 -0.028 0.000 0.870 41 R HN 0.417 nan 8.270 nan 0.000 0.451 42 G N 1.545 110.305 108.800 -0.067 0.000 2.598 42 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 42 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 42 G C 1.445 176.313 174.900 -0.054 0.000 1.131 42 G CA 0.329 45.392 45.100 -0.061 0.000 0.785 42 G HN 0.437 nan 8.290 nan 0.000 0.539 43 I N -0.007 120.528 120.570 -0.058 0.000 2.454 43 I HA -0.105 4.065 4.170 0.000 0.000 0.254 43 I C 2.434 178.533 176.117 -0.030 0.000 1.156 43 I CA 1.261 62.535 61.300 -0.045 0.000 1.433 43 I CB -0.560 37.413 38.000 -0.046 0.000 1.082 43 I HN 0.043 nan 8.210 nan 0.000 0.432 44 V N 0.162 120.059 119.914 -0.029 0.000 3.078 44 V HA -0.112 4.008 4.120 0.000 0.000 0.265 44 V C 2.518 178.601 176.094 -0.019 0.000 1.122 44 V CA 1.599 63.886 62.300 -0.022 0.000 1.141 44 V CB -1.189 30.621 31.823 -0.022 0.000 0.735 44 V HN 0.664 nan 8.190 nan 0.000 0.498 45 S N -0.068 115.620 115.700 -0.021 0.000 2.496 45 S HA 0.117 4.587 4.470 0.000 0.000 0.224 45 S C 1.268 175.861 174.600 -0.011 0.000 0.996 45 S CA 0.140 58.330 58.200 -0.016 0.000 0.927 45 S CB -0.277 62.912 63.200 -0.018 0.000 0.774 45 S HN 0.655 nan 8.310 nan 0.000 0.524 46 R N 1.351 121.845 120.500 -0.011 0.000 2.443 46 R HA 0.409 4.749 4.340 0.000 0.000 0.287 46 R C -2.432 173.865 176.300 -0.004 0.000 1.425 46 R CA -2.213 53.884 56.100 -0.005 0.000 1.300 46 R CB 1.084 31.383 30.300 -0.001 0.000 1.129 46 R HN 0.105 nan 8.270 nan 0.000 0.577 47 P HA -0.233 nan 4.420 nan 0.000 0.216 47 P C 0.471 177.770 177.300 -0.002 0.000 1.157 47 P CA 1.550 64.647 63.100 -0.004 0.000 0.880 47 P CB 0.247 31.945 31.700 -0.003 0.000 0.791 48 R N -1.543 118.958 120.500 0.002 0.000 2.148 48 R HA -0.005 4.335 4.340 0.000 0.000 0.223 48 R C 2.166 178.471 176.300 0.008 0.000 1.088 48 R CA 0.579 56.683 56.100 0.006 0.000 0.985 48 R CB -0.995 29.310 30.300 0.009 0.000 0.880 48 R HN 0.182 nan 8.270 nan 0.000 0.451 49 L N 1.049 122.276 121.223 0.007 0.000 2.072 49 L HA -0.083 4.257 4.340 0.000 0.000 0.205 49 L C 2.010 178.880 176.870 0.001 0.000 1.079 49 L CA 1.346 56.190 54.840 0.007 0.000 0.752 49 L CB -0.446 41.617 42.059 0.005 0.000 0.906 49 L HN 0.102 nan 8.230 nan 0.000 0.436 50 L N -1.034 120.186 121.223 -0.005 0.000 2.046 50 L HA -0.156 4.184 4.340 0.000 0.000 0.208 50 L C 2.425 179.292 176.870 -0.005 0.000 1.077 50 L CA 2.111 56.946 54.840 -0.010 0.000 0.747 50 L CB -0.945 41.106 42.059 -0.013 0.000 0.896 50 L HN 0.282 nan 8.230 nan 0.000 0.432 51 S N -0.627 115.071 115.700 -0.003 0.000 2.368 51 S HA -0.240 4.230 4.470 0.000 0.000 0.225 51 S C 1.853 176.458 174.600 0.010 0.000 1.030 51 S CA 1.576 59.776 58.200 -0.000 0.000 0.999 51 S CB -0.341 62.859 63.200 -0.000 0.000 0.844 51 S HN 0.593 nan 8.310 nan 0.000 0.459 52 Q N 0.365 120.173 119.800 0.014 0.000 2.084 52 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 52 Q C 2.316 178.331 176.000 0.026 0.000 0.978 52 Q CA 1.392 57.208 55.803 0.023 0.000 0.844 52 Q CB -0.366 28.387 28.738 0.024 0.000 0.898 52 Q HN 0.353 nan 8.270 nan 0.000 0.426 53 V N 0.942 120.866 119.914 0.017 0.000 2.343 53 V HA -0.300 3.820 4.120 0.000 0.000 0.247 53 V C 2.253 178.361 176.094 0.022 0.000 1.051 53 V CA 1.810 64.119 62.300 0.015 0.000 1.036 53 V CB -1.040 30.782 31.823 -0.001 0.000 0.654 53 V HN 0.423 nan 8.190 nan 0.000 0.451 54 A N 0.241 123.071 122.820 0.017 0.000 1.883 54 A HA -0.333 3.987 4.320 0.000 0.000 0.217 54 A C 2.050 179.671 177.584 0.061 0.000 1.186 54 A CA 2.382 54.431 52.037 0.021 0.000 0.624 54 A CB -0.771 18.225 19.000 -0.008 0.000 0.822 54 A HN 0.649 nan 8.150 nan 0.000 0.444 55 D N -0.577 119.859 120.400 0.061 0.000 2.084 55 D HA -0.153 4.488 4.640 0.000 0.000 0.194 55 D C 1.760 178.136 176.300 0.127 0.000 0.990 55 D CA 1.520 55.582 54.000 0.104 0.000 0.826 55 D CB -0.200 40.643 40.800 0.072 0.000 0.971 55 D HN 0.413 nan 8.370 nan 0.000 0.453 56 I N -0.229 120.388 120.570 0.079 0.000 2.315 56 I HA -0.185 3.986 4.170 0.000 0.000 0.248 56 I C 1.995 178.148 176.117 0.060 0.000 1.117 56 I CA 0.686 62.023 61.300 0.061 0.000 1.404 56 I CB 0.024 38.050 38.000 0.043 0.000 1.071 56 I HN 0.164 nan 8.210 nan 0.000 0.419 57 L N -0.349 120.915 121.223 0.068 0.000 1.989 57 L HA -0.271 4.069 4.340 0.000 0.000 0.211 57 L C 2.471 179.393 176.870 0.088 0.000 1.071 57 L CA 1.642 56.517 54.840 0.059 0.000 0.749 57 L CB -0.784 41.305 42.059 0.050 0.000 0.890 57 L HN 0.260 nan 8.230 nan 0.000 0.431 58 F N 0.487 120.426 119.950 -0.019 0.000 2.134 58 F HA -0.244 4.283 4.527 0.000 0.000 0.299 58 F C 2.734 178.542 175.800 0.013 0.000 1.097 58 F CA 1.508 59.507 58.000 -0.001 0.000 1.264 58 F CB -0.278 38.734 39.000 0.020 0.000 1.001 58 F HN 0.081 nan 8.300 nan 0.000 0.479 59 Q N -0.271 119.536 119.800 0.010 0.000 2.170 59 Q HA -0.147 4.194 4.340 0.000 0.000 0.203 59 Q C 2.221 178.147 176.000 -0.123 0.000 0.976 59 Q CA 2.015 57.768 55.803 -0.084 0.000 0.858 59 Q CB -1.142 27.605 28.738 0.015 0.000 0.907 59 Q HN 0.399 nan 8.270 nan 0.000 0.433 60 T N 1.279 115.784 114.554 -0.081 0.000 2.746 60 T HA -0.113 4.237 4.350 0.000 0.000 0.267 60 T C 1.876 176.472 174.700 -0.174 0.000 1.039 60 T CA 1.480 63.529 62.100 -0.085 0.000 1.142 60 T CB -0.235 68.613 68.868 -0.033 0.000 0.866 60 T HN 0.421 nan 8.240 nan 0.000 0.444 61 A N 1.458 124.145 122.820 -0.222 0.000 1.902 61 A HA -0.155 4.166 4.320 0.000 0.000 0.217 61 A C 2.338 179.785 177.584 -0.230 0.000 1.181 61 A CA 1.380 53.259 52.037 -0.264 0.000 0.623 61 A CB -0.597 18.267 19.000 -0.226 0.000 0.818 61 A HN 0.519 nan 8.150 nan 0.000 0.443 62 Q N -0.431 119.171 119.800 -0.329 0.000 2.050 62 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 62 Q C 1.782 177.682 176.000 -0.166 0.000 0.980 62 Q CA 1.411 57.045 55.803 -0.280 0.000 0.840 62 Q CB -0.340 28.162 28.738 -0.393 0.000 0.898 62 Q HN 0.617 nan 8.270 nan 0.000 0.424 63 N N 0.930 119.544 118.700 -0.144 0.000 2.205 63 N HA -0.145 4.595 4.740 0.000 0.000 0.186 63 N C 1.469 176.934 175.510 -0.076 0.000 1.015 63 N CA 1.351 54.349 53.050 -0.087 0.000 0.862 63 N CB -0.283 38.167 38.487 -0.062 0.000 0.986 63 N HN 0.254 nan 8.380 nan 0.000 0.429 64 A N -0.158 122.591 122.820 -0.118 0.000 2.119 64 A HA 0.311 4.631 4.320 0.000 0.000 0.216 64 A C 1.551 179.098 177.584 -0.062 0.000 1.152 64 A CA 1.033 53.008 52.037 -0.103 0.000 0.708 64 A CB -0.478 18.335 19.000 -0.312 0.000 0.805 64 A HN 0.335 nan 8.150 nan 0.000 0.460 65 G N -0.222 108.534 108.800 -0.073 0.000 2.176 65 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 65 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 65 G C 0.214 175.095 174.900 -0.031 0.000 1.024 65 G CA 0.374 45.444 45.100 -0.049 0.000 0.755 65 G HN 1.267 nan 8.290 nan 0.000 0.507 66 I N -2.186 118.373 120.570 -0.017 0.000 2.970 66 I HA 0.822 4.992 4.170 0.000 0.000 0.310 66 I C 0.343 176.484 176.117 0.039 0.000 1.010 66 I CA -0.880 60.447 61.300 0.045 0.000 1.228 66 I CB 1.653 39.702 38.000 0.082 0.000 1.433 66 I HN 0.010 nan 8.210 nan 0.000 0.573 67 S N 2.536 118.272 115.700 0.060 0.000 2.503 67 S HA 0.826 5.296 4.470 0.000 0.000 0.301 67 S C -0.824 173.834 174.600 0.097 0.000 1.087 67 S CA -0.499 57.666 58.200 -0.059 0.000 1.042 67 S CB 1.343 64.513 63.200 -0.049 0.000 1.043 67 S HN 0.598 nan 8.310 nan 0.000 0.489 68 F N -0.583 119.372 119.950 0.009 0.000 2.665 68 F HA 0.564 5.091 4.527 0.001 0.000 0.308 68 F C -0.328 175.487 175.800 0.026 0.000 1.112 68 F CA -0.988 57.023 58.000 0.019 0.000 0.972 68 F CB 0.819 39.834 39.000 0.024 0.000 1.295 68 F HN 0.362 nan 8.300 nan 0.000 0.440 69 D N -0.023 120.488 120.400 0.184 0.000 2.355 69 D HA 0.124 4.764 4.640 0.000 0.000 0.206 69 D C 0.417 176.821 176.300 0.173 0.000 1.010 69 D CA 1.025 55.089 54.000 0.108 0.000 0.875 69 D CB 1.172 42.011 40.800 0.066 0.000 0.966 69 D HN 0.582 nan 8.370 nan 0.000 0.512 70 T N -0.447 114.253 114.554 0.243 0.000 2.769 70 T HA 0.464 4.814 4.350 0.000 0.000 0.306 70 T C -1.962 172.820 174.700 0.137 0.000 1.400 70 T CA -0.553 61.648 62.100 0.168 0.000 1.007 70 T CB 1.832 70.753 68.868 0.088 0.000 1.392 70 T HN -0.286 nan 8.240 nan 0.000 0.500 71 V N 1.296 121.245 119.914 0.058 0.000 2.760 71 V HA 0.698 4.819 4.120 0.000 0.000 0.309 71 V C -0.562 175.519 176.094 -0.021 0.000 1.077 71 V CA -0.881 61.405 62.300 -0.023 0.000 0.910 71 V CB 1.617 33.417 31.823 -0.038 0.000 1.008 71 V HN 1.086 nan 8.190 nan 0.000 0.424 72 C N 3.463 122.738 119.300 -0.041 0.000 2.431 72 C HA 0.843 5.303 4.460 0.000 0.000 0.321 72 C C 0.727 175.690 174.990 -0.046 0.000 1.202 72 C CA -0.215 58.783 59.018 -0.035 0.000 1.398 72 C CB 0.411 28.133 27.740 -0.029 0.000 2.047 72 C HN 1.152 nan 8.230 nan 0.000 0.465 73 G N 4.169 112.945 108.800 -0.039 0.000 2.415 73 G HA2 0.492 4.452 3.960 0.000 0.000 0.269 73 G HA3 0.492 4.452 3.960 0.000 0.000 0.269 73 G C -0.409 174.457 174.900 -0.056 0.000 1.209 73 G CA -0.160 44.914 45.100 -0.043 0.000 0.835 73 G HN 0.888 nan 8.290 nan 0.000 0.534 74 V N 4.620 124.495 119.914 -0.065 0.000 2.470 74 V HA 0.125 4.245 4.120 0.000 0.000 0.276 74 V C -1.663 174.362 176.094 -0.114 0.000 1.040 74 V CA -1.068 61.177 62.300 -0.090 0.000 1.008 74 V CB 1.202 32.973 31.823 -0.087 0.000 0.990 74 V HN 0.560 nan 8.190 nan 0.000 0.477 75 P HA 0.121 nan 4.420 nan 0.000 0.268 75 P C -0.536 176.543 177.300 -0.368 0.000 1.205 75 P CA 0.281 63.184 63.100 -0.328 0.000 0.771 75 P CB 0.387 31.735 31.700 -0.587 0.000 0.858 76 Y N -0.342 119.944 120.300 -0.024 0.000 2.559 76 Y HA 0.012 4.563 4.550 0.000 0.000 0.279 76 Y C 2.340 178.223 175.900 -0.028 0.000 1.117 76 Y CA 0.779 58.865 58.100 -0.023 0.000 1.263 76 Y CB -1.063 37.387 38.460 -0.018 0.000 1.230 76 Y HN 0.206 nan 8.280 nan 0.000 0.528 77 T N 0.289 114.914 114.554 0.118 0.000 2.788 77 T HA -0.191 4.159 4.350 0.000 0.000 0.268 77 T C 2.130 176.839 174.700 0.015 0.000 1.044 77 T CA 1.453 63.582 62.100 0.049 0.000 1.139 77 T CB -0.488 68.387 68.868 0.010 0.000 0.867 77 T HN 0.374 nan 8.240 nan 0.000 0.454 78 A N 0.822 123.641 122.820 -0.001 0.000 2.168 78 A HA 0.160 4.481 4.320 0.000 0.000 0.215 78 A C 2.178 179.758 177.584 -0.007 0.000 1.152 78 A CA 0.610 52.637 52.037 -0.016 0.000 0.716 78 A CB -0.734 18.247 19.000 -0.032 0.000 0.794 78 A HN 0.478 nan 8.150 nan 0.000 0.465 79 L N -0.289 120.942 121.223 0.014 0.000 2.012 79 L HA -0.142 4.198 4.340 0.000 0.000 0.210 79 L C -0.414 176.459 176.870 0.006 0.000 1.073 79 L CA 1.626 56.476 54.840 0.017 0.000 0.748 79 L CB -1.488 40.603 42.059 0.052 0.000 0.891 79 L HN 0.229 nan 8.230 nan 0.000 0.431 80 P HA -0.138 nan 4.420 nan 0.000 0.218 80 P C 1.891 179.183 177.300 -0.013 0.000 1.149 80 P CA 1.245 64.342 63.100 -0.005 0.000 0.817 80 P CB 0.037 31.733 31.700 -0.006 0.000 0.785 81 L N -0.836 120.379 121.223 -0.014 0.000 2.046 81 L HA -0.165 4.176 4.340 0.000 0.000 0.208 81 L C 2.537 179.394 176.870 -0.022 0.000 1.077 81 L CA 1.694 56.524 54.840 -0.018 0.000 0.747 81 L CB -1.420 40.628 42.059 -0.017 0.000 0.896 81 L HN -0.047 nan 8.230 nan 0.000 0.432 82 A N -0.141 122.665 122.820 -0.023 0.000 1.908 82 A HA -0.210 4.110 4.320 0.000 0.000 0.218 82 A C 2.384 179.950 177.584 -0.030 0.000 1.181 82 A CA 2.435 54.455 52.037 -0.028 0.000 0.627 82 A CB -0.975 18.009 19.000 -0.026 0.000 0.818 82 A HN 0.400 nan 8.150 nan 0.000 0.445 83 T N -0.377 114.162 114.554 -0.024 0.000 2.746 83 T HA -0.119 4.231 4.350 0.000 0.000 0.267 83 T C 1.885 176.562 174.700 -0.038 0.000 1.039 83 T CA 1.620 63.705 62.100 -0.025 0.000 1.142 83 T CB -0.427 68.431 68.868 -0.016 0.000 0.866 83 T HN 0.166 nan 8.240 nan 0.000 0.444 84 V N 1.310 121.201 119.914 -0.039 0.000 2.307 84 V HA -0.117 4.003 4.120 0.000 0.000 0.245 84 V C 2.400 178.443 176.094 -0.085 0.000 1.045 84 V CA 1.387 63.657 62.300 -0.051 0.000 1.024 84 V CB -0.621 31.179 31.823 -0.038 0.000 0.651 84 V HN 0.471 nan 8.190 nan 0.000 0.449 85 I N -0.494 120.021 120.570 -0.092 0.000 2.151 85 I HA -0.332 3.838 4.170 0.000 0.000 0.243 85 I C 2.523 178.520 176.117 -0.200 0.000 1.080 85 I CA 1.766 62.965 61.300 -0.168 0.000 1.339 85 I CB -0.480 37.465 38.000 -0.092 0.000 1.039 85 I HN 0.367 nan 8.210 nan 0.000 0.409 86 C N -0.763 118.474 119.300 -0.106 0.000 2.457 86 C HA -0.089 4.372 4.460 0.000 0.000 0.278 86 C C 3.283 178.226 174.990 -0.079 0.000 1.309 86 C CA 1.173 60.147 59.018 -0.074 0.000 1.735 86 C CB -0.677 27.045 27.740 -0.029 0.000 1.992 86 C HN 0.542 nan 8.230 nan 0.000 0.493 87 S N 0.132 115.787 115.700 -0.075 0.000 2.357 87 S HA -0.145 4.325 4.470 0.000 0.000 0.221 87 S C 1.921 176.473 174.600 -0.080 0.000 1.031 87 S CA 2.226 60.390 58.200 -0.061 0.000 0.982 87 S CB -0.416 62.755 63.200 -0.048 0.000 0.853 87 S HN 0.648 nan 8.310 nan 0.000 0.458 88 T N 2.154 116.641 114.554 -0.111 0.000 2.708 88 T HA -0.040 4.310 4.350 0.000 0.000 0.266 88 T C 1.209 175.813 174.700 -0.159 0.000 1.037 88 T CA 1.814 63.838 62.100 -0.127 0.000 1.146 88 T CB -0.493 68.286 68.868 -0.148 0.000 0.865 88 T HN 0.565 nan 8.240 nan 0.000 0.435 89 N N 0.750 119.303 118.700 -0.245 0.000 2.270 89 N HA 0.104 4.844 4.740 0.000 0.000 0.198 89 N C -0.512 174.936 175.510 -0.104 0.000 1.117 89 N CA -0.098 52.809 53.050 -0.239 0.000 0.845 89 N CB 0.249 38.399 38.487 -0.562 0.000 0.980 89 N HN 0.146 nan 8.380 nan 0.000 0.486 90 Q N -0.197 119.557 119.800 -0.076 0.000 2.464 90 Q HA -0.184 4.157 4.340 0.000 0.000 0.304 90 Q C -0.792 175.204 176.000 -0.007 0.000 1.401 90 Q CA 0.819 56.602 55.803 -0.033 0.000 0.806 90 Q CB -2.198 26.526 28.738 -0.022 0.000 1.134 90 Q HN 0.538 nan 8.270 nan 0.000 0.411 91 I N 0.674 121.245 120.570 0.000 0.000 2.404 91 I HA 0.363 4.533 4.170 0.000 0.000 0.293 91 I C -1.933 174.207 176.117 0.039 0.000 0.992 91 I CA -2.379 58.951 61.300 0.049 0.000 1.149 91 I CB 1.620 39.689 38.000 0.114 0.000 1.315 91 I HN -0.164 nan 8.210 nan 0.000 0.446 92 P HA 0.165 nan 4.420 nan 0.000 0.269 92 P C -0.853 176.470 177.300 0.039 0.000 1.209 92 P CA -0.165 62.956 63.100 0.035 0.000 0.776 92 P CB 0.599 32.320 31.700 0.036 0.000 0.876 93 M N 2.857 122.470 119.600 0.022 0.000 2.528 93 M HA 0.436 4.916 4.480 0.000 0.000 0.321 93 M C -1.477 174.830 176.300 0.012 0.000 1.153 93 M CA -0.779 54.530 55.300 0.015 0.000 0.951 93 M CB 1.163 33.765 32.600 0.004 0.000 1.705 93 M HN 0.139 nan 8.290 nan 0.000 0.451 94 L N 4.647 125.874 121.223 0.008 0.000 2.334 94 L HA 0.628 4.968 4.340 0.000 0.000 0.273 94 L C -0.995 175.873 176.870 -0.003 0.000 1.013 94 L CA -0.820 54.022 54.840 0.004 0.000 0.816 94 L CB 2.034 44.094 42.059 0.003 0.000 1.278 94 L HN 0.676 nan 8.230 nan 0.000 0.431 95 I N 2.379 122.948 120.570 -0.002 0.000 2.410 95 I HA 0.347 4.517 4.170 0.000 0.000 0.286 95 I C -0.147 175.965 176.117 -0.008 0.000 1.009 95 I CA -0.521 60.778 61.300 -0.003 0.000 1.111 95 I CB 1.864 39.868 38.000 0.007 0.000 1.262 95 I HN 0.557 nan 8.210 nan 0.000 0.443 96 R N 6.384 126.871 120.500 -0.022 0.000 2.248 96 R HA 0.273 4.613 4.340 0.000 0.000 0.328 96 R C -0.444 175.839 176.300 -0.027 0.000 1.067 96 R CA -0.574 55.506 56.100 -0.034 0.000 0.924 96 R CB 0.562 30.826 30.300 -0.060 0.000 1.013 96 R HN 0.511 nan 8.270 nan 0.000 0.454 97 R N 4.312 124.805 120.500 -0.012 0.000 2.210 97 R HA 0.068 4.408 4.340 0.000 0.000 0.338 97 R C 0.346 176.644 176.300 -0.004 0.000 1.062 97 R CA -0.086 56.023 56.100 0.014 0.000 0.902 97 R CB 1.206 31.518 30.300 0.021 0.000 1.050 97 R HN 0.572 nan 8.270 nan 0.000 0.461 98 K N 1.841 122.245 120.400 0.007 0.000 2.358 98 K HA 0.018 4.338 4.320 0.000 0.000 0.200 98 K C 0.307 176.955 176.600 0.081 0.000 1.030 98 K CA 0.199 56.468 56.287 -0.029 0.000 1.097 98 K CB 0.692 33.071 32.500 -0.201 0.000 0.862 98 K HN 0.368 nan 8.250 nan 0.000 0.534 99 E N -0.350 119.940 120.200 0.151 0.000 2.347 99 E HA -0.082 4.268 4.350 0.000 0.000 0.196 99 E C 1.110 177.781 176.600 0.118 0.000 1.008 99 E CA 1.155 57.659 56.400 0.174 0.000 0.852 99 E CB 0.292 30.071 29.700 0.132 0.000 0.783 99 E HN 0.224 nan 8.360 nan 0.000 0.505 100 T N -2.362 112.236 114.554 0.072 0.000 3.174 100 T HA 0.296 4.647 4.350 0.000 0.000 0.269 100 T C 0.479 175.088 174.700 -0.152 0.000 1.017 100 T CA -0.541 61.615 62.100 0.094 0.000 0.899 100 T CB 0.088 69.031 68.868 0.125 0.000 1.077 100 T HN -0.068 nan 8.240 nan 0.000 0.552 101 K N 1.867 122.143 120.400 -0.207 0.000 1.830 101 K HA -0.256 4.065 4.320 0.000 0.000 0.112 101 K C 0.181 176.554 176.600 -0.378 0.000 1.153 101 K CA 2.160 58.227 56.287 -0.367 0.000 0.408 101 K CB -1.291 30.854 32.500 -0.591 0.000 0.588 101 K HN 0.610 nan 8.250 nan 0.000 0.935 102 D N 0.104 120.176 120.400 -0.547 0.000 2.525 102 D HA 0.088 4.728 4.640 0.000 0.000 0.229 102 D C -0.601 175.593 176.300 -0.177 0.000 1.202 102 D CA -0.069 53.763 54.000 -0.280 0.000 0.828 102 D CB -0.337 40.353 40.800 -0.184 0.000 1.008 102 D HN 0.247 nan 8.370 nan 0.000 0.493 103 Y N 1.421 121.726 120.300 0.009 0.000 2.393 103 Y HA 0.503 5.053 4.550 0.000 0.000 0.338 103 Y C 1.757 177.661 175.900 0.007 0.000 1.029 103 Y CA -0.101 58.004 58.100 0.008 0.000 1.239 103 Y CB 0.676 39.142 38.460 0.010 0.000 1.170 103 Y HN 0.268 nan 8.280 nan 0.000 0.515 104 G N 2.191 111.081 108.800 0.151 0.000 2.593 104 G HA2 -0.222 3.738 3.960 0.000 0.000 0.237 104 G HA3 -0.222 3.738 3.960 0.000 0.000 0.237 104 G C 0.466 175.396 174.900 0.049 0.000 1.312 104 G CA 0.073 45.224 45.100 0.083 0.000 0.896 104 G HN 1.202 nan 8.290 nan 0.000 0.574 105 T N -2.405 112.171 114.554 0.035 0.000 3.144 105 T HA 0.440 4.790 4.350 0.000 0.000 0.290 105 T C 0.642 175.351 174.700 0.015 0.000 0.966 105 T CA 0.933 63.045 62.100 0.020 0.000 0.907 105 T CB 0.321 69.200 68.868 0.018 0.000 1.152 105 T HN 0.686 nan 8.240 nan 0.000 0.532 106 K N 2.160 122.571 120.400 0.019 0.000 2.436 106 K HA 0.170 4.490 4.320 0.000 0.000 0.275 106 K C -0.237 176.366 176.600 0.006 0.000 0.999 106 K CA -0.502 55.794 56.287 0.014 0.000 0.980 106 K CB 0.485 32.997 32.500 0.019 0.000 0.919 106 K HN 0.039 nan 8.250 nan 0.000 0.484 107 R N 3.866 124.369 120.500 0.004 0.000 2.438 107 R HA 0.072 4.412 4.340 0.000 0.000 0.287 107 R C 1.155 177.453 176.300 -0.004 0.000 1.077 107 R CA -0.053 56.047 56.100 -0.001 0.000 1.034 107 R CB 0.091 30.391 30.300 0.000 0.000 0.993 107 R HN 0.685 nan 8.270 nan 0.000 0.459 108 L N 1.270 122.487 121.223 -0.011 0.000 2.395 108 L HA 0.058 4.398 4.340 0.000 0.000 0.218 108 L C 0.391 177.253 176.870 -0.014 0.000 1.130 108 L CA 0.656 55.485 54.840 -0.017 0.000 0.826 108 L CB 0.140 42.181 42.059 -0.030 0.000 0.941 108 L HN 0.131 nan 8.230 nan 0.000 0.451 109 V N 0.188 120.096 119.914 -0.010 0.000 2.384 109 V HA 0.248 4.368 4.120 0.000 0.000 0.287 109 V C -0.159 175.934 176.094 -0.002 0.000 1.020 109 V CA -0.754 61.541 62.300 -0.008 0.000 0.850 109 V CB 1.719 33.537 31.823 -0.009 0.000 0.987 109 V HN 0.110 nan 8.190 nan 0.000 0.436 110 E N 2.468 122.668 120.200 0.001 0.000 2.222 110 E HA 0.750 5.100 4.350 0.000 0.000 0.272 110 E C 0.415 177.018 176.600 0.005 0.000 0.982 110 E CA 0.245 56.648 56.400 0.004 0.000 0.842 110 E CB 2.013 31.717 29.700 0.007 0.000 1.144 110 E HN 1.054 nan 8.360 nan 0.000 0.397 111 G N 0.792 109.596 108.800 0.006 0.000 2.422 111 G HA2 -0.161 3.799 3.960 0.000 0.000 0.607 111 G HA3 -0.161 3.799 3.960 0.000 0.000 0.607 111 G C -0.743 174.162 174.900 0.009 0.000 1.270 111 G CA -0.929 44.175 45.100 0.008 0.000 0.992 111 G HN 0.422 nan 8.290 nan 0.000 0.499 112 T N 1.044 115.604 114.554 0.011 0.000 2.723 112 T HA 0.532 4.882 4.350 0.000 0.000 0.297 112 T C 0.602 175.311 174.700 0.013 0.000 0.925 112 T CA 0.225 62.332 62.100 0.011 0.000 1.030 112 T CB 0.233 69.108 68.868 0.012 0.000 0.905 112 T HN 0.520 nan 8.240 nan 0.000 0.502 113 I N 4.686 125.262 120.570 0.011 0.000 2.330 113 I HA 0.274 4.444 4.170 0.000 0.000 0.286 113 I C -0.034 176.090 176.117 0.012 0.000 1.025 113 I CA -0.735 60.573 61.300 0.012 0.000 1.197 113 I CB 0.593 38.598 38.000 0.009 0.000 1.358 113 I HN 0.422 nan 8.210 nan 0.000 0.467 114 N N 8.197 126.906 118.700 0.015 0.000 2.546 114 N HA 0.334 5.074 4.740 0.000 0.000 0.238 114 N C -2.564 172.955 175.510 0.015 0.000 0.984 114 N CA -1.612 51.446 53.050 0.014 0.000 0.935 114 N CB 1.227 39.723 38.487 0.014 0.000 1.122 114 N HN 0.185 nan 8.380 nan 0.000 0.510 115 P HA 0.048 nan 4.420 nan 0.000 0.263 115 P C 1.037 178.346 177.300 0.014 0.000 1.175 115 P CA 0.838 63.946 63.100 0.013 0.000 0.761 115 P CB 0.550 32.256 31.700 0.010 0.000 0.794 116 G N 1.776 110.586 108.800 0.016 0.000 2.279 116 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 116 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 116 G C 0.150 175.063 174.900 0.023 0.000 1.015 116 G CA -0.369 44.741 45.100 0.017 0.000 0.621 116 G HN 0.545 nan 8.290 nan 0.000 0.506 117 E N 1.079 121.294 120.200 0.026 0.000 2.392 117 E HA 0.453 4.803 4.350 0.000 0.000 0.259 117 E C -0.169 176.459 176.600 0.047 0.000 1.108 117 E CA 0.424 56.846 56.400 0.035 0.000 0.916 117 E CB 0.536 30.258 29.700 0.037 0.000 0.989 117 E HN 0.166 nan 8.360 nan 0.000 0.432 118 T N 1.392 115.987 114.554 0.067 0.000 2.799 118 T HA 0.207 4.557 4.350 0.000 0.000 0.286 118 T C -0.681 174.091 174.700 0.120 0.000 0.973 118 T CA -0.473 61.682 62.100 0.090 0.000 1.035 118 T CB 0.608 69.543 68.868 0.111 0.000 0.932 118 T HN 0.419 nan 8.240 nan 0.000 0.469 119 C N 5.572 124.923 119.300 0.085 0.000 2.322 119 C HA 0.706 5.166 4.460 0.000 0.000 0.324 119 C C -0.089 174.914 174.990 0.021 0.000 1.284 119 C CA -1.050 58.006 59.018 0.063 0.000 1.606 119 C CB -0.831 26.927 27.740 0.029 0.000 2.251 119 C HN 0.891 nan 8.230 nan 0.000 0.502 120 L N 7.879 129.071 121.223 -0.052 0.000 2.331 120 L HA 0.573 4.913 4.340 0.000 0.000 0.278 120 L C -0.414 176.368 176.870 -0.148 0.000 1.106 120 L CA 0.254 54.975 54.840 -0.197 0.000 0.824 120 L CB 0.551 42.219 42.059 -0.652 0.000 1.142 120 L HN 0.503 nan 8.230 nan 0.000 0.443 121 I N 6.299 126.807 120.570 -0.103 0.000 2.353 121 I HA 0.293 4.463 4.170 0.000 0.000 0.293 121 I C -0.030 176.039 176.117 -0.081 0.000 0.992 121 I CA -0.465 60.789 61.300 -0.076 0.000 1.268 121 I CB 1.045 39.016 38.000 -0.049 0.000 1.387 121 I HN 0.405 nan 8.210 nan 0.000 0.478 122 I N 5.197 125.724 120.570 -0.072 0.000 2.377 122 I HA 0.442 4.612 4.170 0.000 0.000 0.293 122 I C 0.076 176.164 176.117 -0.048 0.000 0.987 122 I CA -0.596 60.670 61.300 -0.057 0.000 1.185 122 I CB 1.475 39.444 38.000 -0.053 0.000 1.341 122 I HN 0.548 nan 8.210 nan 0.000 0.455 123 E N 3.792 123.967 120.200 -0.041 0.000 2.393 123 E HA 0.323 4.673 4.350 0.000 0.000 0.273 123 E C -0.139 176.435 176.600 -0.045 0.000 0.918 123 E CA -0.472 55.901 56.400 -0.045 0.000 0.773 123 E CB 1.810 31.482 29.700 -0.048 0.000 1.275 123 E HN 0.546 nan 8.360 nan 0.000 0.451 124 D N 1.455 121.822 120.400 -0.055 0.000 2.214 124 D HA 0.042 4.682 4.640 0.000 0.000 0.217 124 D C 0.128 176.380 176.300 -0.079 0.000 0.973 124 D CA 0.723 54.683 54.000 -0.066 0.000 0.880 124 D CB 0.083 40.836 40.800 -0.078 0.000 1.031 124 D HN 0.125 nan 8.370 nan 0.000 0.468 125 V N 0.680 120.539 119.914 -0.092 0.000 2.733 125 V HA 0.418 4.538 4.120 0.000 0.000 0.306 125 V C -0.681 175.362 176.094 -0.085 0.000 1.084 125 V CA -1.029 61.208 62.300 -0.105 0.000 0.905 125 V CB 2.726 34.444 31.823 -0.175 0.000 1.010 125 V HN 0.022 nan 8.190 nan 0.000 0.424 126 V N 3.791 123.666 119.914 -0.065 0.000 2.495 126 V HA 0.537 4.658 4.120 0.000 0.000 0.298 126 V C 0.521 176.589 176.094 -0.043 0.000 1.031 126 V CA 0.146 62.415 62.300 -0.051 0.000 0.871 126 V CB 2.000 33.800 31.823 -0.039 0.000 0.988 126 V HN 1.071 nan 8.190 nan 0.000 0.432 127 T N 1.946 116.479 114.554 -0.035 0.000 3.556 127 T HA 0.000 4.351 4.350 0.000 0.000 0.204 127 T C 1.799 176.495 174.700 -0.007 0.000 0.896 127 T CA 0.872 62.962 62.100 -0.017 0.000 1.380 127 T CB -0.108 68.755 68.868 -0.008 0.000 1.584 127 T HN 0.731 nan 8.240 nan 0.000 0.411 128 S N 0.582 116.279 115.700 -0.006 0.000 2.436 128 S HA 0.307 4.777 4.470 0.000 0.000 0.228 128 S C 1.940 176.530 174.600 -0.017 0.000 1.014 128 S CA 1.158 59.355 58.200 -0.005 0.000 0.950 128 S CB -0.353 62.846 63.200 -0.001 0.000 0.784 128 S HN 1.111 nan 8.310 nan 0.000 0.504 129 G N 0.229 109.012 108.800 -0.029 0.000 2.194 129 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 129 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 129 G C 1.017 175.878 174.900 -0.064 0.000 0.987 129 G CA 0.452 45.526 45.100 -0.043 0.000 0.635 129 G HN 0.545 nan 8.290 nan 0.000 0.520 130 S N 0.649 116.314 115.700 -0.059 0.000 2.383 130 S HA -0.046 4.424 4.470 0.000 0.000 0.227 130 S C 2.507 177.059 174.600 -0.079 0.000 1.026 130 S CA 1.843 59.998 58.200 -0.075 0.000 0.981 130 S CB -0.225 62.943 63.200 -0.053 0.000 0.818 130 S HN 0.632 nan 8.310 nan 0.000 0.472 131 S N 1.319 116.978 115.700 -0.068 0.000 2.368 131 S HA -0.067 4.403 4.470 0.000 0.000 0.225 131 S C 2.051 176.601 174.600 -0.083 0.000 1.030 131 S CA 1.085 59.240 58.200 -0.076 0.000 0.999 131 S CB -0.470 62.688 63.200 -0.070 0.000 0.844 131 S HN 0.329 nan 8.310 nan 0.000 0.459 132 V N 1.835 121.704 119.914 -0.076 0.000 2.287 132 V HA -0.145 3.975 4.120 0.000 0.000 0.248 132 V C 2.263 178.308 176.094 -0.083 0.000 1.053 132 V CA 1.580 63.836 62.300 -0.073 0.000 1.027 132 V CB -0.651 31.136 31.823 -0.060 0.000 0.646 132 V HN 0.351 nan 8.190 nan 0.000 0.447 133 L N 0.099 121.259 121.223 -0.105 0.000 2.131 133 L HA -0.146 4.194 4.340 0.000 0.000 0.210 133 L C 2.402 179.199 176.870 -0.121 0.000 1.092 133 L CA 2.053 56.809 54.840 -0.140 0.000 0.759 133 L CB -0.675 41.244 42.059 -0.233 0.000 0.903 133 L HN 0.435 nan 8.230 nan 0.000 0.435 134 E N -1.328 118.809 120.200 -0.106 0.000 2.051 134 E HA -0.211 4.140 4.350 0.000 0.000 0.192 134 E C 1.839 178.392 176.600 -0.079 0.000 0.991 134 E CA 1.722 58.068 56.400 -0.090 0.000 0.799 134 E CB -0.012 29.636 29.700 -0.087 0.000 0.748 134 E HN 0.508 nan 8.360 nan 0.000 0.449 135 T N 0.513 115.019 114.554 -0.081 0.000 2.821 135 T HA -0.100 4.250 4.350 0.000 0.000 0.267 135 T C 1.908 176.575 174.700 -0.055 0.000 1.046 135 T CA 1.040 63.097 62.100 -0.072 0.000 1.139 135 T CB -0.078 68.743 68.868 -0.078 0.000 0.871 135 T HN 0.017 nan 8.240 nan 0.000 0.454 136 V N 1.445 121.326 119.914 -0.054 0.000 2.287 136 V HA -0.196 3.925 4.120 0.000 0.000 0.248 136 V C 2.525 178.601 176.094 -0.030 0.000 1.053 136 V CA 1.968 64.246 62.300 -0.038 0.000 1.027 136 V CB -0.524 31.276 31.823 -0.039 0.000 0.646 136 V HN 0.562 nan 8.190 nan 0.000 0.447 137 E N -0.026 120.150 120.200 -0.040 0.000 2.051 137 E HA -0.193 4.157 4.350 0.000 0.000 0.192 137 E C 2.264 178.850 176.600 -0.023 0.000 0.991 137 E CA 1.675 58.058 56.400 -0.027 0.000 0.799 137 E CB -0.056 29.623 29.700 -0.035 0.000 0.748 137 E HN 0.384 nan 8.360 nan 0.000 0.449 138 V N 1.505 121.399 119.914 -0.033 0.000 2.252 138 V HA -0.313 3.807 4.120 0.000 0.000 0.249 138 V C 2.519 178.600 176.094 -0.020 0.000 1.056 138 V CA 1.902 64.184 62.300 -0.030 0.000 1.022 138 V CB -0.489 31.309 31.823 -0.041 0.000 0.641 138 V HN 0.350 nan 8.190 nan 0.000 0.445 139 L N -0.859 120.352 121.223 -0.020 0.000 2.093 139 L HA -0.224 4.117 4.340 0.000 0.000 0.208 139 L C 2.634 179.502 176.870 -0.002 0.000 1.085 139 L CA 1.559 56.393 54.840 -0.010 0.000 0.755 139 L CB -0.607 41.446 42.059 -0.010 0.000 0.904 139 L HN 0.375 nan 8.230 nan 0.000 0.435 140 Q N 0.068 119.867 119.800 -0.001 0.000 2.119 140 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 140 Q C 2.117 178.120 176.000 0.005 0.000 0.972 140 Q CA 1.243 57.050 55.803 0.006 0.000 0.847 140 Q CB -0.013 28.731 28.738 0.010 0.000 0.903 140 Q HN 0.427 nan 8.270 nan 0.000 0.433 141 K N 0.483 120.883 120.400 0.000 0.000 2.362 141 K HA -0.097 4.223 4.320 0.000 0.000 0.200 141 K C 1.394 177.994 176.600 0.000 0.000 1.046 141 K CA 0.666 56.953 56.287 0.000 0.000 0.952 141 K CB 0.217 32.714 32.500 -0.004 0.000 0.753 141 K HN 0.147 nan 8.250 nan 0.000 0.466 142 E N -0.409 119.791 120.200 0.000 0.000 2.502 142 E HA -0.008 4.342 4.350 0.000 0.000 0.194 142 E C 1.002 177.605 176.600 0.005 0.000 1.062 142 E CA 0.630 57.031 56.400 0.002 0.000 0.867 142 E CB 0.663 30.364 29.700 0.001 0.000 0.888 142 E HN 0.499 nan 8.360 nan 0.000 0.510 143 G N 1.216 110.021 108.800 0.007 0.000 2.175 143 G HA2 -0.264 3.697 3.960 0.000 0.000 0.244 143 G HA3 -0.264 3.697 3.960 0.000 0.000 0.244 143 G C 0.234 175.142 174.900 0.013 0.000 0.982 143 G CA 0.002 45.108 45.100 0.010 0.000 0.641 143 G HN 0.193 nan 8.290 nan 0.000 0.527 144 L N 0.659 121.891 121.223 0.014 0.000 2.395 144 L HA 0.484 4.824 4.340 0.000 0.000 0.269 144 L C 0.893 177.777 176.870 0.022 0.000 1.133 144 L CA -0.597 54.254 54.840 0.019 0.000 0.812 144 L CB 1.151 43.221 42.059 0.019 0.000 1.125 144 L HN 0.230 nan 8.230 nan 0.000 0.452 145 K N 2.263 122.681 120.400 0.029 0.000 2.205 145 K HA 0.554 4.875 4.320 0.000 0.000 0.279 145 K C -1.414 175.209 176.600 0.038 0.000 1.027 145 K CA -0.466 55.840 56.287 0.033 0.000 0.932 145 K CB 1.149 33.671 32.500 0.036 0.000 1.032 145 K HN 0.375 nan 8.250 nan 0.000 0.466 146 V N 3.919 123.854 119.914 0.035 0.000 2.569 146 V HA 0.232 4.352 4.120 0.000 0.000 0.301 146 V C 0.379 176.497 176.094 0.039 0.000 1.044 146 V CA -0.548 61.773 62.300 0.034 0.000 0.874 146 V CB 1.409 33.243 31.823 0.019 0.000 1.002 146 V HN 1.078 nan 8.190 nan 0.000 0.424 147 T N -1.569 113.016 114.554 0.051 0.000 2.966 147 T HA 0.310 4.661 4.350 0.000 0.000 0.254 147 T C 0.083 174.826 174.700 0.071 0.000 0.961 147 T CA 0.010 62.145 62.100 0.058 0.000 0.915 147 T CB 0.573 69.483 68.868 0.069 0.000 1.186 147 T HN 0.541 nan 8.240 nan 0.000 0.505 148 D N 0.945 121.391 120.400 0.077 0.000 2.819 148 D HA 0.628 5.268 4.640 0.000 0.000 0.232 148 D C -1.379 174.963 176.300 0.069 0.000 1.160 148 D CA -0.514 53.559 54.000 0.121 0.000 0.858 148 D CB 2.461 43.369 40.800 0.180 0.000 1.610 148 D HN 0.397 nan 8.370 nan 0.000 0.481 149 A N 2.084 124.962 122.820 0.097 0.000 2.356 149 A HA 0.619 4.939 4.320 0.000 0.000 0.310 149 A C -0.886 176.755 177.584 0.095 0.000 1.075 149 A CA -0.694 51.369 52.037 0.043 0.000 0.746 149 A CB 1.077 20.079 19.000 0.003 0.000 1.221 149 A HN 0.405 nan 8.150 nan 0.000 0.443 150 I N 2.638 123.227 120.570 0.031 0.000 2.354 150 I HA 0.549 4.720 4.170 0.000 0.000 0.292 150 I C -0.121 176.001 176.117 0.008 0.000 0.989 150 I CA -0.739 60.582 61.300 0.036 0.000 1.188 150 I CB 0.893 38.880 38.000 -0.022 0.000 1.342 150 I HN 0.367 nan 8.210 nan 0.000 0.457 151 V N 6.801 126.724 119.914 0.016 0.000 2.823 151 V HA 0.342 4.462 4.120 0.000 0.000 0.312 151 V C 0.435 176.529 176.094 -0.001 0.000 1.072 151 V CA -0.484 61.812 62.300 -0.006 0.000 0.937 151 V CB 2.651 34.465 31.823 -0.016 0.000 1.013 151 V HN 0.728 nan 8.190 nan 0.000 0.430 152 L N 4.863 126.079 121.223 -0.013 0.000 2.023 152 L HA 0.295 4.636 4.340 0.000 0.000 0.205 152 L C 0.423 177.293 176.870 -0.001 0.000 1.073 152 L CA 1.951 56.787 54.840 -0.006 0.000 0.745 152 L CB 0.102 42.150 42.059 -0.020 0.000 0.900 152 L HN 0.617 nan 8.230 nan 0.000 0.435 153 L N 0.253 121.466 121.223 -0.017 0.000 2.343 153 L HA 0.428 4.768 4.340 0.000 0.000 0.278 153 L C -1.299 175.559 176.870 -0.019 0.000 0.996 153 L CA -0.478 54.356 54.840 -0.009 0.000 0.831 153 L CB 1.023 43.072 42.059 -0.017 0.000 1.232 153 L HN 0.008 nan 8.230 nan 0.000 0.413 154 D N 3.643 124.040 120.400 -0.005 0.000 2.317 154 D HA 0.269 4.910 4.640 0.000 0.000 0.234 154 D C 0.801 177.098 176.300 -0.004 0.000 1.112 154 D CA -0.096 53.898 54.000 -0.009 0.000 0.840 154 D CB 1.226 42.023 40.800 -0.005 0.000 1.078 154 D HN 0.576 nan 8.370 nan 0.000 0.486 155 R N 2.412 122.905 120.500 -0.011 0.000 2.276 155 R HA 0.018 4.358 4.340 0.000 0.000 0.203 155 R C -0.001 176.306 176.300 0.012 0.000 1.017 155 R CA 0.206 56.305 56.100 -0.001 0.000 1.010 155 R CB 0.032 30.324 30.300 -0.013 0.000 0.900 155 R HN 0.606 nan 8.270 nan 0.000 0.469 156 E N 0.416 120.620 120.200 0.007 0.000 2.340 156 E HA -0.241 4.109 4.350 0.000 0.000 0.240 156 E C -0.695 175.915 176.600 0.016 0.000 1.154 156 E CA 0.428 56.835 56.400 0.011 0.000 0.717 156 E CB -1.180 28.529 29.700 0.015 0.000 1.250 156 E HN 0.507 nan 8.360 nan 0.000 0.386 157 Q N -0.537 119.271 119.800 0.014 0.000 2.263 157 Q HA 0.347 4.687 4.340 0.000 0.000 0.337 157 Q C 1.046 177.054 176.000 0.014 0.000 0.906 157 Q CA 0.307 56.122 55.803 0.021 0.000 1.124 157 Q CB 1.273 30.030 28.738 0.031 0.000 1.255 157 Q HN 0.509 nan 8.270 nan 0.000 0.435 158 G N -0.357 108.449 108.800 0.009 0.000 2.195 158 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 158 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 158 G C 0.822 175.724 174.900 0.004 0.000 0.990 158 G CA -0.081 45.024 45.100 0.008 0.000 0.639 158 G HN 0.551 nan 8.290 nan 0.000 0.514 159 G N 0.620 109.418 108.800 -0.003 0.000 2.446 159 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 159 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 159 G C 1.528 176.421 174.900 -0.012 0.000 1.168 159 G CA 1.976 47.069 45.100 -0.011 0.000 0.771 159 G HN 0.718 nan 8.290 nan 0.000 0.551 160 K N 0.137 120.527 120.400 -0.017 0.000 2.063 160 K HA -0.137 4.183 4.320 0.000 0.000 0.208 160 K C 1.976 178.567 176.600 -0.014 0.000 1.048 160 K CA 1.707 57.978 56.287 -0.027 0.000 0.928 160 K CB -0.145 32.335 32.500 -0.032 0.000 0.713 160 K HN 0.135 nan 8.250 nan 0.000 0.442 161 D N 0.300 120.698 120.400 -0.003 0.000 2.183 161 D HA -0.121 4.519 4.640 0.000 0.000 0.203 161 D C 1.745 178.062 176.300 0.028 0.000 0.969 161 D CA 0.954 54.958 54.000 0.006 0.000 0.842 161 D CB 0.054 40.857 40.800 0.005 0.000 0.957 161 D HN 0.280 nan 8.370 nan 0.000 0.484 162 K N 0.462 120.884 120.400 0.038 0.000 2.062 162 K HA -0.014 4.306 4.320 0.000 0.000 0.205 162 K C 2.151 178.833 176.600 0.137 0.000 1.051 162 K CA 0.501 56.838 56.287 0.083 0.000 0.941 162 K CB -0.049 32.480 32.500 0.047 0.000 0.719 162 K HN 0.064 nan 8.250 nan 0.000 0.440 163 L N 1.001 122.259 121.223 0.059 0.000 2.083 163 L HA -0.183 4.158 4.340 0.000 0.000 0.209 163 L C 2.895 179.810 176.870 0.075 0.000 1.083 163 L CA 1.258 56.129 54.840 0.053 0.000 0.752 163 L CB -0.425 41.632 42.059 -0.004 0.000 0.899 163 L HN 0.433 nan 8.230 nan 0.000 0.433 164 Q N 0.224 120.046 119.800 0.037 0.000 2.119 164 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 164 Q C 2.176 178.186 176.000 0.016 0.000 0.972 164 Q CA 1.512 57.324 55.803 0.015 0.000 0.847 164 Q CB 0.014 28.747 28.738 -0.009 0.000 0.903 164 Q HN 0.519 nan 8.270 nan 0.000 0.433 165 A N -0.115 122.720 122.820 0.025 0.000 2.131 165 A HA -0.170 4.150 4.320 0.000 0.000 0.220 165 A C 0.643 178.098 177.584 -0.216 0.000 1.158 165 A CA 1.435 53.433 52.037 -0.065 0.000 0.665 165 A CB -0.458 18.508 19.000 -0.057 0.000 0.795 165 A HN 0.484 nan 8.150 nan 0.000 0.460 166 H N -2.057 117.005 119.070 -0.014 0.000 2.528 166 H HA 0.410 4.966 4.556 0.000 0.000 0.282 166 H C 1.268 176.590 175.328 -0.010 0.000 1.097 166 H CA 0.216 56.258 56.048 -0.011 0.000 1.121 166 H CB 0.300 30.055 29.762 -0.013 0.000 1.590 166 H HN 0.492 nan 8.280 nan 0.000 0.553 167 G N 0.999 109.834 108.800 0.058 0.000 2.143 167 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 167 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 167 G C -0.242 174.681 174.900 0.039 0.000 0.991 167 G CA 0.078 45.200 45.100 0.037 0.000 0.689 167 G HN 0.237 nan 8.290 nan 0.000 0.522 168 I N 0.444 121.039 120.570 0.041 0.000 2.406 168 I HA 0.409 4.579 4.170 0.000 0.000 0.290 168 I C 0.627 176.735 176.117 -0.014 0.000 0.999 168 I CA -1.015 60.297 61.300 0.021 0.000 1.124 168 I CB 1.476 39.487 38.000 0.019 0.000 1.289 168 I HN 0.058 nan 8.210 nan 0.000 0.441 169 R N 4.758 125.238 120.500 -0.033 0.000 2.216 169 R HA 0.380 4.721 4.340 0.000 0.000 0.332 169 R C -0.559 175.601 176.300 -0.233 0.000 1.056 169 R CA -0.833 55.181 56.100 -0.145 0.000 0.901 169 R CB 1.059 31.271 30.300 -0.146 0.000 1.039 169 R HN 0.333 nan 8.270 nan 0.000 0.456 170 L N 4.760 125.841 121.223 -0.235 0.000 2.281 170 L HA 0.167 4.508 4.340 0.000 0.000 0.285 170 L C -0.541 176.143 176.870 -0.309 0.000 1.074 170 L CA 0.027 54.755 54.840 -0.188 0.000 0.817 170 L CB 0.296 42.300 42.059 -0.092 0.000 1.168 170 L HN 0.527 nan 8.230 nan 0.000 0.434 171 H N 3.512 122.571 119.070 -0.018 0.000 2.511 171 H HA 0.462 5.018 4.556 0.000 0.000 0.328 171 H C -0.369 174.948 175.328 -0.018 0.000 1.044 171 H CA -0.519 55.519 56.048 -0.017 0.000 1.212 171 H CB 1.443 31.192 29.762 -0.022 0.000 1.428 171 H HN 0.664 nan 8.280 nan 0.000 0.483 172 S N 1.316 117.064 115.700 0.080 0.000 2.537 172 S HA 0.281 4.751 4.470 0.000 0.000 0.301 172 S C 0.998 175.624 174.600 0.044 0.000 1.092 172 S CA -0.804 57.424 58.200 0.046 0.000 1.048 172 S CB 1.884 65.096 63.200 0.020 0.000 1.053 172 S HN 0.260 nan 8.310 nan 0.000 0.501 173 V N 0.170 120.104 119.914 0.033 0.000 2.488 173 V HA 0.091 4.212 4.120 0.000 0.000 0.246 173 V C 1.015 177.128 176.094 0.032 0.000 1.046 173 V CA 0.977 63.295 62.300 0.031 0.000 1.053 173 V CB -0.265 31.575 31.823 0.028 0.000 0.679 173 V HN 1.020 nan 8.190 nan 0.000 0.458 174 C N -0.273 119.045 119.300 0.031 0.000 3.171 174 C HA 0.563 5.023 4.460 0.000 0.000 0.336 174 C C 0.274 175.282 174.990 0.030 0.000 1.198 174 C CA -0.208 58.831 59.018 0.034 0.000 1.319 174 C CB 1.116 28.885 27.740 0.048 0.000 1.682 174 C HN 0.568 nan 8.230 nan 0.000 0.497 175 T N 1.888 116.459 114.554 0.028 0.000 2.881 175 T HA 0.424 4.775 4.350 0.000 0.000 0.278 175 T C 0.953 175.673 174.700 0.033 0.000 0.982 175 T CA -0.461 61.654 62.100 0.024 0.000 0.989 175 T CB 1.033 69.913 68.868 0.019 0.000 1.058 175 T HN 0.827 nan 8.240 nan 0.000 0.529 176 L N 1.154 122.396 121.223 0.031 0.000 2.017 176 L HA 0.025 4.365 4.340 0.000 0.000 0.208 176 L C 2.665 179.554 176.870 0.033 0.000 1.073 176 L CA 1.879 56.742 54.840 0.039 0.000 0.745 176 L CB -1.352 40.729 42.059 0.036 0.000 0.894 176 L HN 0.836 nan 8.230 nan 0.000 0.432 177 S N -0.413 115.305 115.700 0.029 0.000 2.359 177 S HA -0.239 4.231 4.470 0.000 0.000 0.224 177 S C 1.972 176.582 174.600 0.016 0.000 1.035 177 S CA 1.649 59.864 58.200 0.025 0.000 1.018 177 S CB -0.344 62.871 63.200 0.024 0.000 0.876 177 S HN 0.400 nan 8.310 nan 0.000 0.448 178 K N 1.404 121.814 120.400 0.018 0.000 2.097 178 K HA 0.092 4.412 4.320 0.000 0.000 0.206 178 K C 2.009 178.614 176.600 0.009 0.000 1.049 178 K CA 1.310 57.606 56.287 0.014 0.000 0.933 178 K CB -0.380 32.132 32.500 0.019 0.000 0.717 178 K HN 0.299 nan 8.250 nan 0.000 0.442 179 M N -0.255 119.355 119.600 0.016 0.000 2.117 179 M HA -0.100 4.381 4.480 0.000 0.000 0.262 179 M C 1.740 177.999 176.300 -0.069 0.000 1.065 179 M CA 1.444 56.744 55.300 -0.001 0.000 1.114 179 M CB -0.066 32.569 32.600 0.057 0.000 1.361 179 M HN 0.150 nan 8.290 nan 0.000 0.408 180 L N -0.588 120.609 121.223 -0.043 0.000 2.083 180 L HA -0.216 4.125 4.340 0.000 0.000 0.209 180 L C 2.115 178.961 176.870 -0.041 0.000 1.083 180 L CA 1.304 56.119 54.840 -0.042 0.000 0.752 180 L CB -0.611 41.456 42.059 0.013 0.000 0.899 180 L HN 0.337 nan 8.230 nan 0.000 0.433 181 E N 0.278 120.464 120.200 -0.025 0.000 2.072 181 E HA -0.197 4.153 4.350 0.000 0.000 0.191 181 E C 2.289 178.869 176.600 -0.035 0.000 0.985 181 E CA 1.116 57.502 56.400 -0.022 0.000 0.801 181 E CB -0.043 29.651 29.700 -0.009 0.000 0.750 181 E HN 0.454 nan 8.360 nan 0.000 0.452 182 I N 0.926 121.475 120.570 -0.036 0.000 2.226 182 I HA -0.285 3.885 4.170 0.000 0.000 0.245 182 I C 2.275 178.348 176.117 -0.073 0.000 1.100 182 I CA 1.005 62.281 61.300 -0.039 0.000 1.374 182 I CB -0.189 37.800 38.000 -0.018 0.000 1.057 182 I HN 0.129 nan 8.210 nan 0.000 0.413 183 L N 0.268 121.425 121.223 -0.110 0.000 2.083 183 L HA -0.225 4.116 4.340 0.000 0.000 0.209 183 L C 2.599 179.387 176.870 -0.137 0.000 1.083 183 L CA 1.432 56.175 54.840 -0.161 0.000 0.752 183 L CB -0.552 41.379 42.059 -0.212 0.000 0.899 183 L HN 0.320 nan 8.230 nan 0.000 0.433 184 E N 0.161 120.303 120.200 -0.096 0.000 2.072 184 E HA -0.304 4.047 4.350 0.000 0.000 0.191 184 E C 2.157 178.715 176.600 -0.071 0.000 0.985 184 E CA 1.277 57.629 56.400 -0.080 0.000 0.801 184 E CB 0.069 29.736 29.700 -0.055 0.000 0.750 184 E HN 0.378 nan 8.360 nan 0.000 0.452 185 Q N 0.421 120.186 119.800 -0.058 0.000 2.135 185 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 185 Q C 1.599 177.565 176.000 -0.057 0.000 0.981 185 Q CA 1.686 57.460 55.803 -0.048 0.000 0.856 185 Q CB -0.032 28.685 28.738 -0.035 0.000 0.902 185 Q HN 0.195 nan 8.270 nan 0.000 0.425 186 Q N 0.132 119.887 119.800 -0.076 0.000 2.322 186 Q HA 0.075 4.415 4.340 0.000 0.000 0.203 186 Q C -0.287 175.645 176.000 -0.112 0.000 0.923 186 Q CA 0.307 56.058 55.803 -0.086 0.000 0.949 186 Q CB 0.639 29.322 28.738 -0.092 0.000 1.039 186 Q HN 0.364 nan 8.270 nan 0.000 0.496 187 K N -0.161 120.174 120.400 -0.110 0.000 3.209 187 K HA -0.177 4.144 4.320 0.000 0.000 0.289 187 K C 0.623 177.123 176.600 -0.166 0.000 1.191 187 K CA 0.571 56.791 56.287 -0.113 0.000 0.851 187 K CB -1.120 31.330 32.500 -0.082 0.000 1.242 187 K HN 0.171 nan 8.250 nan 0.000 0.480 188 K N 0.111 120.360 120.400 -0.252 0.000 2.211 188 K HA 0.129 4.449 4.320 0.000 0.000 0.201 188 K C 1.095 177.524 176.600 -0.285 0.000 1.052 188 K CA 0.459 56.485 56.287 -0.436 0.000 0.973 188 K CB 0.436 32.427 32.500 -0.848 0.000 0.766 188 K HN 0.186 nan 8.250 nan 0.000 0.466 189 V N 2.405 122.198 119.914 -0.202 0.000 2.876 189 V HA 0.209 4.329 4.120 0.000 0.000 0.312 189 V C -1.596 174.409 176.094 -0.147 0.000 1.085 189 V CA -1.165 61.028 62.300 -0.178 0.000 0.945 189 V CB 2.094 33.804 31.823 -0.188 0.000 1.017 189 V HN 0.371 nan 8.190 nan 0.000 0.428 190 D N 4.394 124.706 120.400 -0.147 0.000 2.354 190 D HA 0.515 5.155 4.640 0.000 0.000 0.247 190 D C 0.982 177.230 176.300 -0.087 0.000 1.138 190 D CA 0.243 54.181 54.000 -0.103 0.000 0.958 190 D CB 1.773 42.519 40.800 -0.091 0.000 1.144 190 D HN 0.670 nan 8.370 nan 0.000 0.458 191 A N 0.467 123.252 122.820 -0.059 0.000 1.972 191 A HA -0.181 4.140 4.320 0.000 0.000 0.219 191 A C 2.012 179.578 177.584 -0.030 0.000 1.169 191 A CA 1.649 53.662 52.037 -0.040 0.000 0.635 191 A CB -0.933 18.050 19.000 -0.029 0.000 0.810 191 A HN 0.698 nan 8.150 nan 0.000 0.446 192 E N -0.197 119.982 120.200 -0.035 0.000 2.107 192 E HA -0.082 4.268 4.350 0.000 0.000 0.191 192 E C 1.988 178.575 176.600 -0.022 0.000 0.982 192 E CA 1.819 58.206 56.400 -0.022 0.000 0.809 192 E CB -0.680 29.007 29.700 -0.022 0.000 0.756 192 E HN 0.470 nan 8.360 nan 0.000 0.459 193 T N 0.022 114.539 114.554 -0.061 0.000 2.684 193 T HA -0.128 4.222 4.350 0.000 0.000 0.267 193 T C 1.867 176.563 174.700 -0.007 0.000 1.036 193 T CA 1.574 63.626 62.100 -0.080 0.000 1.148 193 T CB -0.364 68.356 68.868 -0.246 0.000 0.863 193 T HN 0.021 nan 8.240 nan 0.000 0.436 194 V N 1.319 121.226 119.914 -0.011 0.000 2.343 194 V HA -0.111 4.009 4.120 0.000 0.000 0.247 194 V C 2.846 178.972 176.094 0.052 0.000 1.051 194 V CA 1.977 64.299 62.300 0.037 0.000 1.036 194 V CB -1.387 30.442 31.823 0.009 0.000 0.654 194 V HN 0.597 nan 8.190 nan 0.000 0.451 195 G N -0.218 108.602 108.800 0.034 0.000 2.421 195 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 195 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 195 G C 1.698 176.640 174.900 0.070 0.000 1.171 195 G CA 1.014 46.140 45.100 0.043 0.000 0.775 195 G HN 0.458 nan 8.290 nan 0.000 0.543 196 R N -0.121 120.422 120.500 0.071 0.000 2.083 196 R HA -0.049 4.291 4.340 0.000 0.000 0.237 196 R C 2.587 178.982 176.300 0.158 0.000 1.137 196 R CA 1.655 57.819 56.100 0.106 0.000 0.951 196 R CB -0.468 29.881 30.300 0.081 0.000 0.851 196 R HN 0.235 nan 8.270 nan 0.000 0.434 197 V N 1.363 121.365 119.914 0.147 0.000 2.295 197 V HA -0.233 3.888 4.120 0.000 0.000 0.246 197 V C 2.304 178.510 176.094 0.187 0.000 1.049 197 V CA 2.001 64.408 62.300 0.178 0.000 1.024 197 V CB -0.438 31.513 31.823 0.214 0.000 0.648 197 V HN 0.380 nan 8.190 nan 0.000 0.447 198 K N -0.346 120.138 120.400 0.140 0.000 2.057 198 K HA -0.218 4.102 4.320 0.000 0.000 0.207 198 K C 2.408 179.082 176.600 0.123 0.000 1.049 198 K CA 1.746 58.102 56.287 0.115 0.000 0.931 198 K CB -0.233 32.313 32.500 0.077 0.000 0.714 198 K HN 0.306 nan 8.250 nan 0.000 0.440 199 R N 0.256 120.832 120.500 0.125 0.000 2.073 199 R HA -0.148 4.192 4.340 0.000 0.000 0.234 199 R C 2.188 178.563 176.300 0.124 0.000 1.134 199 R CA 1.447 57.608 56.100 0.103 0.000 0.952 199 R CB -0.412 29.943 30.300 0.091 0.000 0.850 199 R HN 0.127 nan 8.270 nan 0.000 0.433 200 F N 1.176 121.154 119.950 0.047 0.000 2.065 200 F HA -0.251 4.276 4.527 -0.001 0.000 0.298 200 F C 2.018 177.848 175.800 0.050 0.000 1.112 200 F CA 1.882 59.913 58.000 0.051 0.000 1.212 200 F CB -0.194 38.846 39.000 0.067 0.000 0.975 200 F HN 0.021 nan 8.300 nan 0.000 0.476 201 I N 0.053 120.841 120.570 0.364 0.000 2.127 201 I HA -0.388 3.782 4.170 0.000 0.000 0.241 201 I C 2.512 178.684 176.117 0.092 0.000 1.075 201 I CA 1.850 63.296 61.300 0.244 0.000 1.334 201 I CB -0.687 37.426 38.000 0.188 0.000 1.040 201 I HN 0.278 nan 8.210 nan 0.000 0.405 202 Q N 0.782 120.621 119.800 0.065 0.000 2.156 202 Q HA -0.208 4.132 4.340 0.000 0.000 0.211 202 Q C 0.651 176.637 176.000 -0.023 0.000 0.995 202 Q CA 1.480 57.295 55.803 0.021 0.000 0.877 202 Q CB 0.152 28.902 28.738 0.022 0.000 0.920 202 Q HN 0.469 nan 8.270 nan 0.000 0.416 203 E N 0.000 120.152 120.200 -0.080 0.000 2.725 203 E HA 0.000 4.350 4.350 0.000 0.000 0.291 203 E CA 0.000 56.309 56.400 -0.153 0.000 0.976 203 E CB 0.000 29.573 29.700 -0.212 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440