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 2pwm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHXXX XXXXXMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.206 177.300 -0.157 0.000 1.155 1 P CA 0.000 63.016 63.100 -0.140 0.000 0.800 1 P CB 0.000 31.619 31.700 -0.135 0.000 0.726 2 I N 0.256 120.774 120.570 -0.087 0.000 2.545 2 I HA 0.650 4.820 4.170 -0.000 0.000 0.292 2 I C -0.352 175.729 176.117 -0.060 0.000 1.040 2 I CA -1.093 60.174 61.300 -0.054 0.000 1.068 2 I CB 2.329 40.324 38.000 -0.009 0.000 1.251 2 I HN 0.152 nan 8.210 nan 0.000 0.424 3 V N 5.353 125.234 119.914 -0.055 0.000 3.130 3 V HA 0.406 4.526 4.120 -0.000 0.000 0.310 3 V C -1.101 174.976 176.094 -0.029 0.000 1.158 3 V CA -0.375 61.897 62.300 -0.046 0.000 1.029 3 V CB 2.517 34.305 31.823 -0.059 0.000 1.057 3 V HN 0.829 nan 8.190 nan 0.000 0.436 4 Q N 3.078 122.863 119.800 -0.025 0.000 2.257 4 Q HA 0.376 4.716 4.340 -0.000 0.000 0.255 4 Q C -0.462 175.527 176.000 -0.017 0.000 0.920 4 Q CA -0.625 55.167 55.803 -0.018 0.000 0.927 4 Q CB 1.310 30.038 28.738 -0.016 0.000 1.229 4 Q HN 0.936 nan 8.270 nan 0.000 0.433 5 N N 2.766 121.458 118.700 -0.014 0.000 2.495 5 N HA 0.098 4.838 4.740 -0.000 0.000 0.294 5 N C 0.601 176.104 175.510 -0.011 0.000 1.276 5 N CA -0.344 52.699 53.050 -0.012 0.000 0.973 5 N CB 0.258 38.740 38.487 -0.009 0.000 1.143 5 N HN 0.661 nan 8.380 nan 0.000 0.589 6 L N -1.339 119.878 121.223 -0.010 0.000 2.465 6 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 6 L C 1.397 178.262 176.870 -0.008 0.000 1.145 6 L CA 0.864 55.699 54.840 -0.009 0.000 0.834 6 L CB -0.366 41.688 42.059 -0.008 0.000 0.944 6 L HN 0.488 nan 8.230 nan 0.000 0.451 7 Q N -0.201 119.594 119.800 -0.008 0.000 2.424 7 Q HA 0.124 4.464 4.340 -0.000 0.000 0.204 7 Q C 1.563 177.558 176.000 -0.009 0.000 0.933 7 Q CA 0.805 56.603 55.803 -0.008 0.000 0.929 7 Q CB 0.397 29.131 28.738 -0.008 0.000 1.037 7 Q HN 0.433 nan 8.270 nan 0.000 0.511 8 G N -0.844 107.950 108.800 -0.010 0.000 2.157 8 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.239 8 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.239 8 G C -0.061 174.833 174.900 -0.011 0.000 0.982 8 G CA -0.237 44.857 45.100 -0.010 0.000 0.650 8 G HN 0.164 nan 8.290 nan 0.000 0.527 9 Q N 0.050 119.844 119.800 -0.010 0.000 2.227 9 Q HA 0.628 4.968 4.340 -0.000 0.000 0.245 9 Q C 0.584 176.578 176.000 -0.010 0.000 0.926 9 Q CA -0.424 55.373 55.803 -0.010 0.000 0.895 9 Q CB 0.939 29.671 28.738 -0.010 0.000 1.230 9 Q HN 0.298 nan 8.270 nan 0.000 0.450 10 M N 2.293 121.888 119.600 -0.009 0.000 2.120 10 M HA 0.335 4.815 4.480 -0.000 0.000 0.354 10 M C 0.047 176.347 176.300 -0.001 0.000 1.287 10 M CA -0.538 54.758 55.300 -0.006 0.000 1.103 10 M CB 0.089 32.686 32.600 -0.004 0.000 1.623 10 M HN 0.456 nan 8.290 nan 0.000 0.471 11 V N 0.410 120.327 119.914 0.004 0.000 3.160 11 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 11 V C -0.705 175.414 176.094 0.043 0.000 1.181 11 V CA -1.068 61.247 62.300 0.024 0.000 1.047 11 V CB 1.896 33.729 31.823 0.017 0.000 1.068 11 V HN 0.888 nan 8.190 nan 0.000 0.441 12 H N 1.246 120.302 119.070 -0.023 0.000 2.652 12 H HA 0.535 5.091 4.556 0.000 0.000 0.349 12 H C -0.212 175.105 175.328 -0.018 0.000 1.099 12 H CA 0.694 56.729 56.048 -0.021 0.000 1.417 12 H CB 1.058 30.808 29.762 -0.020 0.000 1.457 12 H HN 0.916 nan 8.280 nan 0.000 0.568 13 Q N 3.585 123.017 119.800 -0.614 0.000 2.340 13 Q HA 0.576 4.916 4.340 -0.000 0.000 0.268 13 Q C -1.210 174.384 176.000 -0.677 0.000 1.031 13 Q CA -1.191 54.359 55.803 -0.421 0.000 0.804 13 Q CB 1.464 30.053 28.738 -0.248 0.000 1.286 13 Q HN 0.872 nan 8.270 nan 0.000 0.448 14 A N 3.997 126.634 122.820 -0.305 0.000 2.332 14 A HA 0.371 4.691 4.320 -0.000 0.000 0.258 14 A C 0.055 177.584 177.584 -0.092 0.000 1.087 14 A CA -0.507 51.469 52.037 -0.102 0.000 0.802 14 A CB 0.184 19.227 19.000 0.071 0.000 1.042 14 A HN 0.854 nan 8.150 nan 0.000 0.489 15 I N 1.989 122.548 120.570 -0.019 0.000 2.741 15 I HA -0.014 4.156 4.170 -0.000 0.000 0.288 15 I C 1.237 177.350 176.117 -0.007 0.000 1.192 15 I CA 0.242 61.530 61.300 -0.021 0.000 1.426 15 I CB 0.067 38.071 38.000 0.007 0.000 1.367 15 I HN 0.736 nan 8.210 nan 0.000 0.563 16 S N 6.590 122.279 115.700 -0.018 0.000 2.593 16 S HA 0.255 4.725 4.470 -0.000 0.000 0.269 16 S C -1.701 172.907 174.600 0.013 0.000 1.334 16 S CA -1.134 57.061 58.200 -0.008 0.000 1.015 16 S CB 1.188 64.378 63.200 -0.017 0.000 0.912 16 S HN 0.395 nan 8.310 nan 0.000 0.541 17 P HA -0.121 nan 4.420 nan 0.000 0.215 17 P C 1.484 178.801 177.300 0.028 0.000 1.157 17 P CA 1.392 64.506 63.100 0.023 0.000 0.874 17 P CB 0.014 31.724 31.700 0.016 0.000 0.790 18 R N -1.179 119.332 120.500 0.018 0.000 2.091 18 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 18 R C 2.323 178.643 176.300 0.033 0.000 1.136 18 R CA 2.025 58.137 56.100 0.020 0.000 0.959 18 R CB -1.339 28.966 30.300 0.009 0.000 0.856 18 R HN 0.211 nan 8.270 nan 0.000 0.437 19 T N 1.148 115.719 114.554 0.028 0.000 2.708 19 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 19 T C 1.640 176.400 174.700 0.100 0.000 1.037 19 T CA 1.043 63.167 62.100 0.041 0.000 1.146 19 T CB -0.206 68.663 68.868 0.002 0.000 0.865 19 T HN 0.022 nan 8.240 nan 0.000 0.435 20 L N 1.815 123.095 121.223 0.096 0.000 2.056 20 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 20 L C 2.068 179.028 176.870 0.150 0.000 1.078 20 L CA 1.505 56.437 54.840 0.154 0.000 0.749 20 L CB -0.863 41.266 42.059 0.117 0.000 0.901 20 L HN 0.137 nan 8.230 nan 0.000 0.433 21 N N 0.071 118.824 118.700 0.088 0.000 2.061 21 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 21 N C 1.834 177.380 175.510 0.061 0.000 1.030 21 N CA 1.740 54.825 53.050 0.058 0.000 0.856 21 N CB -0.642 37.867 38.487 0.035 0.000 1.023 21 N HN 0.462 nan 8.380 nan 0.000 0.424 22 A N 0.659 123.529 122.820 0.083 0.000 1.933 22 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 22 A C 2.089 179.757 177.584 0.139 0.000 1.175 22 A CA 1.123 53.213 52.037 0.087 0.000 0.628 22 A CB -1.058 17.992 19.000 0.084 0.000 0.814 22 A HN 0.633 nan 8.150 nan 0.000 0.444 23 W N 0.752 122.052 121.300 0.000 0.000 2.381 23 W HA -0.152 4.507 4.660 -0.000 0.000 0.301 23 W C 1.629 178.151 176.519 0.005 0.000 1.205 23 W CA 1.788 59.141 57.345 0.013 0.000 1.285 23 W CB -0.148 29.332 29.460 0.033 0.000 1.133 23 W HN 0.185 nan 8.180 nan 0.000 0.521 24 V N 1.943 121.781 119.914 -0.127 0.000 2.282 24 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 24 V C 2.411 178.360 176.094 -0.243 0.000 1.057 24 V CA 2.485 64.646 62.300 -0.231 0.000 1.032 24 V CB -0.952 30.830 31.823 -0.068 0.000 0.645 24 V HN 0.139 nan 8.190 nan 0.000 0.447 25 K N -0.546 119.770 120.400 -0.140 0.000 2.057 25 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 25 K C 2.057 178.556 176.600 -0.168 0.000 1.049 25 K CA 1.344 57.561 56.287 -0.117 0.000 0.931 25 K CB -0.359 32.109 32.500 -0.053 0.000 0.714 25 K HN 0.338 nan 8.250 nan 0.000 0.440 26 V N 0.896 120.692 119.914 -0.197 0.000 2.295 26 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 26 V C 2.244 178.083 176.094 -0.425 0.000 1.049 26 V CA 1.477 63.639 62.300 -0.230 0.000 1.024 26 V CB -0.281 31.469 31.823 -0.120 0.000 0.648 26 V HN 0.090 nan 8.190 nan 0.000 0.447 27 V N 1.030 120.543 119.914 -0.668 0.000 2.295 27 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 27 V C 2.611 178.446 176.094 -0.431 0.000 1.049 27 V CA 2.440 64.306 62.300 -0.723 0.000 1.024 27 V CB -0.871 30.466 31.823 -0.811 0.000 0.648 27 V HN 0.884 nan 8.190 nan 0.000 0.447 28 E N 0.594 120.618 120.200 -0.294 0.000 2.097 28 E HA -0.337 4.013 4.350 -0.000 0.000 0.196 28 E C 2.112 178.623 176.600 -0.149 0.000 1.000 28 E CA 2.205 58.502 56.400 -0.172 0.000 0.804 28 E CB -0.365 29.259 29.700 -0.127 0.000 0.740 28 E HN 0.754 nan 8.360 nan 0.000 0.454 29 E N 0.299 120.398 120.200 -0.168 0.000 2.276 29 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 29 E C 1.380 177.891 176.600 -0.149 0.000 0.983 29 E CA 0.463 56.788 56.400 -0.125 0.000 0.861 29 E CB 0.337 29.979 29.700 -0.096 0.000 0.817 29 E HN 0.186 nan 8.360 nan 0.000 0.485 30 K N -0.474 119.785 120.400 -0.235 0.000 2.464 30 K HA 0.303 4.623 4.320 -0.000 0.000 0.206 30 K C -0.032 176.304 176.600 -0.440 0.000 1.186 30 K CA 0.113 56.250 56.287 -0.249 0.000 0.990 30 K CB 1.438 33.831 32.500 -0.178 0.000 1.003 30 K HN -0.052 nan 8.250 nan 0.000 0.562 31 A N 1.216 123.606 122.820 -0.715 0.000 2.492 31 A HA 0.268 4.588 4.320 -0.000 0.000 0.254 31 A C -0.562 176.193 177.584 -1.381 0.000 1.091 31 A CA 0.355 51.512 52.037 -1.467 0.000 0.768 31 A CB -0.316 17.442 19.000 -2.070 0.000 1.028 31 A HN 0.209 nan 8.150 nan 0.000 0.498 32 F N 2.449 121.602 119.950 -1.327 0.000 2.664 32 F HA 0.198 4.725 4.527 -0.000 0.000 0.322 32 F C 1.241 176.796 175.800 -0.407 0.000 1.324 32 F CA -0.100 57.420 58.000 -0.800 0.000 1.154 32 F CB 0.413 38.962 39.000 -0.751 0.000 1.236 32 F HN 0.599 nan 8.300 nan 0.000 0.532 33 S N 0.572 116.177 115.700 -0.157 0.000 2.576 33 S HA 0.155 4.625 4.470 -0.000 0.000 0.272 33 S C -1.357 173.257 174.600 0.024 0.000 1.352 33 S CA -0.953 57.245 58.200 -0.003 0.000 1.021 33 S CB 0.870 64.059 63.200 -0.017 0.000 0.887 33 S HN 0.197 nan 8.310 nan 0.000 0.542 34 P HA -0.094 nan 4.420 nan 0.000 0.219 34 P C 0.854 178.185 177.300 0.052 0.000 1.146 34 P CA 1.172 64.306 63.100 0.056 0.000 0.808 34 P CB -0.062 31.669 31.700 0.053 0.000 0.779 35 E N -0.243 119.976 120.200 0.033 0.000 2.209 35 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 35 E C 1.981 178.608 176.600 0.045 0.000 0.993 35 E CA 0.549 56.967 56.400 0.030 0.000 0.819 35 E CB -1.181 28.524 29.700 0.007 0.000 0.745 35 E HN 0.053 nan 8.360 nan 0.000 0.477 36 V N 0.324 120.261 119.914 0.039 0.000 2.626 36 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 36 V C 1.701 177.923 176.094 0.212 0.000 1.067 36 V CA 1.252 63.604 62.300 0.087 0.000 1.081 36 V CB -0.175 31.654 31.823 0.010 0.000 0.686 36 V HN 0.275 nan 8.190 nan 0.000 0.468 37 I N 0.637 121.309 120.570 0.170 0.000 2.163 37 I HA -0.105 4.064 4.170 -0.000 0.000 0.240 37 I C -0.063 176.180 176.117 0.210 0.000 1.081 37 I CA 1.561 62.984 61.300 0.205 0.000 1.353 37 I CB -1.633 36.450 38.000 0.138 0.000 1.054 37 I HN 0.350 nan 8.210 nan 0.000 0.407 38 P HA -0.161 nan 4.420 nan 0.000 0.218 38 P C 1.767 179.126 177.300 0.100 0.000 1.148 38 P CA 1.463 64.622 63.100 0.097 0.000 0.822 38 P CB -0.098 31.642 31.700 0.066 0.000 0.784 39 M N -2.075 117.613 119.600 0.148 0.000 2.099 39 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 39 M C 2.115 178.547 176.300 0.220 0.000 1.067 39 M CA 1.501 56.904 55.300 0.172 0.000 1.124 39 M CB -1.835 30.883 32.600 0.197 0.000 1.353 39 M HN -0.057 nan 8.290 nan 0.000 0.410 40 F N 1.429 121.490 119.950 0.186 0.000 2.095 40 F HA -0.210 4.317 4.527 0.000 0.000 0.298 40 F C 2.498 178.234 175.800 -0.107 0.000 1.104 40 F CA 1.801 59.800 58.000 -0.000 0.000 1.232 40 F CB -0.451 38.568 39.000 0.031 0.000 0.987 40 F HN 0.083 nan 8.300 nan 0.000 0.475 41 S N 0.183 115.806 115.700 -0.128 0.000 2.370 41 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 41 S C 2.262 176.707 174.600 -0.259 0.000 1.033 41 S CA 1.160 59.221 58.200 -0.232 0.000 1.011 41 S CB -0.800 62.377 63.200 -0.038 0.000 0.852 41 S HN 0.569 nan 8.310 nan 0.000 0.457 42 A N 0.966 123.692 122.820 -0.158 0.000 1.874 42 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 42 A C 2.028 179.502 177.584 -0.184 0.000 1.189 42 A CA 0.860 52.819 52.037 -0.131 0.000 0.615 42 A CB -0.581 18.386 19.000 -0.055 0.000 0.830 42 A HN 0.448 nan 8.150 nan 0.000 0.443 43 L N 0.694 121.794 121.223 -0.204 0.000 2.291 43 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 43 L C 2.380 179.038 176.870 -0.353 0.000 1.120 43 L CA 1.267 55.985 54.840 -0.204 0.000 0.799 43 L CB -0.185 41.828 42.059 -0.076 0.000 0.925 43 L HN 0.564 nan 8.230 nan 0.000 0.446 44 S N -1.444 113.913 115.700 -0.573 0.000 2.605 44 S HA -0.030 4.440 4.470 -0.000 0.000 0.217 44 S C 0.653 175.024 174.600 -0.382 0.000 0.958 44 S CA -0.492 57.347 58.200 -0.601 0.000 0.919 44 S CB -0.354 62.196 63.200 -1.083 0.000 0.780 44 S HN 0.379 nan 8.310 nan 0.000 0.507 45 E N 1.466 121.494 120.200 -0.287 0.000 2.558 45 E HA 0.316 4.666 4.350 -0.000 0.000 0.255 45 E C 1.259 177.765 176.600 -0.156 0.000 0.968 45 E CA 0.975 57.259 56.400 -0.194 0.000 0.939 45 E CB -0.580 29.034 29.700 -0.142 0.000 0.921 45 E HN 0.508 nan 8.360 nan 0.000 0.477 46 G N 2.623 111.345 108.800 -0.130 0.000 2.168 46 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 46 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 46 G C 0.326 175.173 174.900 -0.088 0.000 0.977 46 G CA 0.100 45.144 45.100 -0.094 0.000 0.659 46 G HN 0.933 nan 8.290 nan 0.000 0.533 47 A N 0.713 123.461 122.820 -0.120 0.000 2.477 47 A HA 0.636 4.956 4.320 -0.000 0.000 0.246 47 A C 1.129 178.693 177.584 -0.034 0.000 1.078 47 A CA 1.110 53.092 52.037 -0.092 0.000 0.770 47 A CB 0.130 19.032 19.000 -0.163 0.000 1.011 47 A HN 1.700 nan 8.150 nan 0.000 0.494 48 T N 0.996 115.569 114.554 0.032 0.000 2.828 48 T HA 0.356 4.706 4.350 -0.000 0.000 0.290 48 T C -1.883 172.862 174.700 0.075 0.000 1.019 48 T CA -1.207 60.929 62.100 0.060 0.000 1.031 48 T CB 0.403 69.327 68.868 0.094 0.000 1.001 48 T HN 0.341 nan 8.240 nan 0.000 0.531 49 P HA -0.184 nan 4.420 nan 0.000 0.217 49 P C 1.767 179.176 177.300 0.181 0.000 1.151 49 P CA 1.233 64.472 63.100 0.231 0.000 0.849 49 P CB 0.022 31.780 31.700 0.097 0.000 0.787 50 Q N -0.317 119.535 119.800 0.087 0.000 2.050 50 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 50 Q C 1.543 177.582 176.000 0.064 0.000 0.980 50 Q CA 1.761 57.594 55.803 0.049 0.000 0.840 50 Q CB -0.446 28.264 28.738 -0.046 0.000 0.898 50 Q HN 0.220 nan 8.270 nan 0.000 0.424 51 D N 0.445 120.890 120.400 0.075 0.000 2.144 51 D HA -0.150 4.489 4.640 -0.000 0.000 0.199 51 D C 2.069 178.371 176.300 0.003 0.000 0.984 51 D CA 0.897 54.932 54.000 0.058 0.000 0.834 51 D CB -0.161 40.671 40.800 0.054 0.000 0.955 51 D HN 0.333 nan 8.370 nan 0.000 0.465 52 L N 0.963 122.185 121.223 -0.000 0.000 2.042 52 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 52 L C 2.130 178.999 176.870 -0.002 0.000 1.076 52 L CA 0.915 55.717 54.840 -0.063 0.000 0.749 52 L CB -0.421 41.522 42.059 -0.192 0.000 0.893 52 L HN -0.027 nan 8.230 nan 0.000 0.432 53 N N -0.749 118.012 118.700 0.101 0.000 2.244 53 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 53 N C 1.833 177.403 175.510 0.100 0.000 1.016 53 N CA 1.589 54.717 53.050 0.129 0.000 0.866 53 N CB -0.376 38.214 38.487 0.171 0.000 0.980 53 N HN 0.278 nan 8.380 nan 0.000 0.430 54 T N 1.592 116.194 114.554 0.079 0.000 2.708 54 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 54 T C 2.086 176.855 174.700 0.114 0.000 1.037 54 T CA 1.020 63.173 62.100 0.087 0.000 1.146 54 T CB -0.085 68.827 68.868 0.073 0.000 0.865 54 T HN 0.207 nan 8.240 nan 0.000 0.435 55 M N 0.541 120.173 119.600 0.052 0.000 2.080 55 M HA -0.030 4.450 4.480 -0.000 0.000 0.260 55 M C 2.267 178.750 176.300 0.304 0.000 1.068 55 M CA 1.651 56.972 55.300 0.035 0.000 1.109 55 M CB -0.697 31.660 32.600 -0.405 0.000 1.342 55 M HN 0.177 nan 8.290 nan 0.000 0.405 56 L N -0.027 121.305 121.223 0.181 0.000 2.083 56 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 56 L C 1.889 178.898 176.870 0.232 0.000 1.083 56 L CA 0.885 55.856 54.840 0.218 0.000 0.752 56 L CB -0.786 41.335 42.059 0.103 0.000 0.899 56 L HN 0.398 nan 8.230 nan 0.000 0.433 57 N N -1.034 117.779 118.700 0.189 0.000 2.461 57 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 57 N C 1.540 177.147 175.510 0.161 0.000 1.134 57 N CA 0.694 53.837 53.050 0.155 0.000 0.878 57 N CB 0.269 38.828 38.487 0.119 0.000 0.972 57 N HN 0.257 nan 8.380 nan 0.000 0.456 58 T N 0.256 114.943 114.554 0.220 0.000 3.043 58 T HA 0.058 4.408 4.350 -0.000 0.000 0.263 58 T C 0.933 175.721 174.700 0.148 0.000 1.094 58 T CA 0.179 62.401 62.100 0.204 0.000 1.127 58 T CB 0.370 69.437 68.868 0.330 0.000 0.905 58 T HN -0.115 nan 8.240 nan 0.000 0.490 59 V N 2.603 122.631 119.914 0.190 0.000 2.425 59 V HA 0.402 4.522 4.120 -0.000 0.000 0.276 59 V C 0.953 177.126 176.094 0.133 0.000 1.017 59 V CA -0.476 61.906 62.300 0.137 0.000 1.062 59 V CB 0.128 32.098 31.823 0.245 0.000 0.997 59 V HN 0.353 nan 8.190 nan 0.000 0.476 60 G N 3.347 112.196 108.800 0.081 0.000 2.371 60 G HA2 0.636 4.596 3.960 -0.000 0.000 0.326 60 G HA3 0.636 4.596 3.960 -0.000 0.000 0.326 60 G C 0.362 175.287 174.900 0.042 0.000 1.127 60 G CA 0.279 45.412 45.100 0.056 0.000 0.885 60 G HN 1.346 nan 8.290 nan 0.000 0.477 61 G N 1.252 110.049 108.800 -0.005 0.000 2.601 61 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.252 61 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.252 61 G C 0.400 175.320 174.900 0.032 0.000 1.294 61 G CA 0.138 45.176 45.100 -0.103 0.000 0.912 61 G HN 1.881 nan 8.290 nan 0.000 0.574 62 H N -0.210 118.947 119.070 0.145 0.000 2.655 62 H HA -0.220 4.336 4.556 -0.000 0.000 0.313 62 H C 2.026 177.465 175.328 0.185 0.000 1.141 62 H CA 1.743 57.939 56.048 0.247 0.000 1.138 62 H CB -1.530 28.474 29.762 0.404 0.000 1.446 62 H HN 0.969 nan 8.280 nan 0.000 0.415 63 Q N -0.164 119.739 119.800 0.171 0.000 2.172 63 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 63 Q C 2.219 178.285 176.000 0.111 0.000 0.964 63 Q CA 1.146 57.025 55.803 0.127 0.000 0.855 63 Q CB 0.007 28.791 28.738 0.076 0.000 0.918 63 Q HN 0.470 nan 8.270 nan 0.000 0.444 64 A N 1.694 124.581 122.820 0.112 0.000 1.902 64 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 64 A C 2.443 180.079 177.584 0.087 0.000 1.181 64 A CA 1.778 53.865 52.037 0.083 0.000 0.623 64 A CB -0.977 18.062 19.000 0.065 0.000 0.818 64 A HN 0.585 nan 8.150 nan 0.000 0.443 65 A N -0.971 121.941 122.820 0.154 0.000 1.902 65 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 65 A C 2.137 179.694 177.584 -0.046 0.000 1.181 65 A CA 2.039 54.117 52.037 0.069 0.000 0.623 65 A CB -0.459 18.621 19.000 0.133 0.000 0.818 65 A HN 0.424 nan 8.150 nan 0.000 0.443 66 M N -1.067 118.553 119.600 0.034 0.000 2.175 66 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 66 M C 2.181 178.487 176.300 0.011 0.000 1.063 66 M CA 1.599 56.906 55.300 0.012 0.000 1.119 66 M CB -1.251 31.405 32.600 0.093 0.000 1.377 66 M HN 0.546 nan 8.290 nan 0.000 0.415 67 Q N 0.455 120.272 119.800 0.029 0.000 2.084 67 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 67 Q C 2.047 178.049 176.000 0.004 0.000 0.978 67 Q CA 1.738 57.554 55.803 0.022 0.000 0.844 67 Q CB -0.432 28.323 28.738 0.028 0.000 0.898 67 Q HN 0.526 nan 8.270 nan 0.000 0.426 68 M N -0.968 118.627 119.600 -0.009 0.000 2.175 68 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 68 M C 1.630 177.906 176.300 -0.039 0.000 1.063 68 M CA 1.077 56.364 55.300 -0.022 0.000 1.119 68 M CB -0.088 32.497 32.600 -0.025 0.000 1.377 68 M HN 0.389 nan 8.290 nan 0.000 0.415 69 L N 0.777 121.959 121.223 -0.068 0.000 2.017 69 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 69 L C 2.202 179.064 176.870 -0.013 0.000 1.073 69 L CA 2.040 56.833 54.840 -0.078 0.000 0.745 69 L CB -0.927 41.046 42.059 -0.143 0.000 0.894 69 L HN 0.289 nan 8.230 nan 0.000 0.432 70 K N -0.395 120.009 120.400 0.007 0.000 2.044 70 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 70 K C 1.985 178.600 176.600 0.025 0.000 1.049 70 K CA 2.129 58.439 56.287 0.037 0.000 0.927 70 K CB -0.150 32.373 32.500 0.038 0.000 0.713 70 K HN 0.493 nan 8.250 nan 0.000 0.443 71 E N -0.703 119.499 120.200 0.005 0.000 2.077 71 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 71 E C 1.958 178.546 176.600 -0.021 0.000 0.989 71 E CA 1.764 58.159 56.400 -0.008 0.000 0.800 71 E CB -0.036 29.657 29.700 -0.011 0.000 0.746 71 E HN 0.345 nan 8.360 nan 0.000 0.452 72 T N 1.169 115.712 114.554 -0.018 0.000 2.684 72 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 72 T C 1.943 176.622 174.700 -0.036 0.000 1.036 72 T CA 1.003 63.086 62.100 -0.028 0.000 1.148 72 T CB -0.205 68.654 68.868 -0.015 0.000 0.863 72 T HN 0.109 nan 8.240 nan 0.000 0.436 73 I N 1.436 122.027 120.570 0.034 0.000 2.226 73 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 73 I C 2.390 178.481 176.117 -0.043 0.000 1.100 73 I CA 0.966 62.331 61.300 0.108 0.000 1.374 73 I CB -0.374 37.793 38.000 0.278 0.000 1.057 73 I HN 0.165 nan 8.210 nan 0.000 0.413 74 N N 0.647 119.329 118.700 -0.031 0.000 2.104 74 N HA -0.249 4.491 4.740 -0.000 0.000 0.190 74 N C 1.740 177.175 175.510 -0.126 0.000 1.024 74 N CA 1.375 54.388 53.050 -0.062 0.000 0.853 74 N CB -0.354 38.116 38.487 -0.029 0.000 1.008 74 N HN 0.470 nan 8.380 nan 0.000 0.424 75 E N 0.743 120.863 120.200 -0.134 0.000 2.072 75 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 75 E C 1.141 177.583 176.600 -0.263 0.000 0.985 75 E CA 0.830 57.138 56.400 -0.153 0.000 0.801 75 E CB 0.169 29.803 29.700 -0.110 0.000 0.750 75 E HN 0.198 nan 8.360 nan 0.000 0.452 76 E N 0.424 120.360 120.200 -0.440 0.000 2.106 76 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 76 E C 1.949 177.942 176.600 -1.011 0.000 0.984 76 E CA 1.018 56.922 56.400 -0.826 0.000 0.806 76 E CB -0.275 28.568 29.700 -1.428 0.000 0.750 76 E HN 0.387 nan 8.360 nan 0.000 0.458 77 A N 1.356 123.637 122.820 -0.898 0.000 1.902 77 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 77 A C 2.388 179.884 177.584 -0.147 0.000 1.181 77 A CA 1.961 53.694 52.037 -0.507 0.000 0.623 77 A CB -0.460 18.425 19.000 -0.190 0.000 0.818 77 A HN 0.261 nan 8.150 nan 0.000 0.443 78 A N -0.607 122.128 122.820 -0.143 0.000 1.929 78 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 78 A C 1.943 179.509 177.584 -0.030 0.000 1.176 78 A CA 1.438 53.443 52.037 -0.053 0.000 0.628 78 A CB -0.342 18.623 19.000 -0.057 0.000 0.816 78 A HN 0.445 nan 8.150 nan 0.000 0.444 79 E N -0.737 119.419 120.200 -0.073 0.000 2.077 79 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 79 E C 1.841 178.474 176.600 0.056 0.000 0.989 79 E CA 0.878 57.256 56.400 -0.037 0.000 0.800 79 E CB -0.480 29.178 29.700 -0.071 0.000 0.746 79 E HN 0.868 nan 8.360 nan 0.000 0.452 80 W N 2.504 123.764 121.300 -0.067 0.000 2.317 80 W HA -0.259 4.401 4.660 -0.000 0.000 0.318 80 W C 1.208 177.840 176.519 0.188 0.000 1.227 80 W CA 1.986 59.414 57.345 0.137 0.000 1.269 80 W CB -0.251 29.310 29.460 0.169 0.000 1.155 80 W HN 0.047 nan 8.180 nan 0.000 0.484 81 D N -0.335 120.216 120.400 0.251 0.000 2.116 81 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 81 D C 2.228 178.531 176.300 0.005 0.000 0.998 81 D CA 1.872 55.948 54.000 0.126 0.000 0.836 81 D CB -0.646 40.217 40.800 0.104 0.000 0.951 81 D HN 0.221 nan 8.370 nan 0.000 0.449 82 R N 0.134 120.623 120.500 -0.018 0.000 2.075 82 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 82 R C 2.190 178.407 176.300 -0.138 0.000 1.126 82 R CA 0.688 56.749 56.100 -0.064 0.000 0.963 82 R CB -0.141 30.127 30.300 -0.053 0.000 0.858 82 R HN 0.202 nan 8.270 nan 0.000 0.435 83 L N -0.547 120.557 121.223 -0.198 0.000 2.478 83 L HA -0.005 4.335 4.340 -0.000 0.000 0.223 83 L C 0.135 176.558 176.870 -0.746 0.000 1.140 83 L CA 0.585 55.180 54.840 -0.409 0.000 0.842 83 L CB 0.022 41.823 42.059 -0.431 0.000 0.953 83 L HN 0.225 nan 8.230 nan 0.000 0.452 84 H N -1.367 117.463 119.070 -0.401 0.000 2.379 84 H HA 0.270 4.826 4.556 -0.000 0.000 0.229 84 H C -2.398 172.797 175.328 -0.222 0.000 1.423 84 H CA -1.870 53.944 56.048 -0.390 0.000 1.375 84 H CB 0.091 29.467 29.762 -0.643 0.000 1.592 84 H HN -0.066 nan 8.280 nan 0.000 0.507 85 P HA 0.025 nan 4.420 nan 0.000 0.267 85 P C -0.235 177.010 177.300 -0.092 0.000 1.200 85 P CA -0.222 62.825 63.100 -0.088 0.000 0.772 85 P CB 1.122 32.756 31.700 -0.109 0.000 0.855 86 V N -0.561 119.310 119.914 -0.071 0.000 3.102 86 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 86 V C 0.084 176.136 176.094 -0.070 0.000 1.135 86 V CA -0.945 61.307 62.300 -0.081 0.000 1.022 86 V CB 1.240 33.064 31.823 0.001 0.000 1.056 86 V HN 0.516 nan 8.190 nan 0.000 0.436 97 R N 2.274 122.877 120.500 0.172 0.000 2.623 97 R HA 0.254 4.594 4.340 -0.000 0.000 0.271 97 R C -0.770 175.724 176.300 0.324 0.000 1.043 97 R CA -0.073 56.155 56.100 0.212 0.000 1.083 97 R CB -0.084 30.334 30.300 0.196 0.000 0.974 97 R HN 0.399 nan 8.270 nan 0.000 0.436 98 E N 3.538 123.833 120.200 0.158 0.000 2.383 98 E HA 0.129 4.479 4.350 -0.000 0.000 0.264 98 E C -1.928 174.610 176.600 -0.104 0.000 1.050 98 E CA -1.595 54.811 56.400 0.011 0.000 0.896 98 E CB 0.724 30.421 29.700 -0.005 0.000 0.982 98 E HN 0.558 nan 8.360 nan 0.000 0.424 99 P HA 0.134 nan 4.420 nan 0.000 0.275 99 P C -0.251 176.891 177.300 -0.262 0.000 1.228 99 P CA -0.227 62.395 63.100 -0.797 0.000 0.786 99 P CB 0.930 31.628 31.700 -1.671 0.000 0.927 100 R N 1.187 121.612 120.500 -0.125 0.000 2.549 100 R HA 0.326 4.666 4.340 -0.000 0.000 0.259 100 R C 1.969 178.262 176.300 -0.011 0.000 1.095 100 R CA -0.358 55.766 56.100 0.041 0.000 1.148 100 R CB -0.503 29.836 30.300 0.064 0.000 1.181 100 R HN 0.598 nan 8.270 nan 0.000 0.571 101 G N 0.342 109.228 108.800 0.143 0.000 2.476 101 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 101 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 101 G C 1.339 176.269 174.900 0.051 0.000 1.164 101 G CA 1.473 46.661 45.100 0.146 0.000 0.768 101 G HN 0.623 nan 8.290 nan 0.000 0.560 102 S N 0.231 115.938 115.700 0.012 0.000 2.474 102 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 102 S C 1.663 176.229 174.600 -0.057 0.000 0.997 102 S CA 1.532 59.720 58.200 -0.019 0.000 0.949 102 S CB -0.091 63.111 63.200 0.003 0.000 0.766 102 S HN 0.359 nan 8.310 nan 0.000 0.517 103 D N 1.693 122.051 120.400 -0.071 0.000 2.162 103 D HA 0.141 4.781 4.640 -0.000 0.000 0.203 103 D C 1.908 178.112 176.300 -0.160 0.000 0.967 103 D CA 0.801 54.777 54.000 -0.040 0.000 0.840 103 D CB -0.230 40.547 40.800 -0.039 0.000 0.972 103 D HN 0.433 nan 8.370 nan 0.000 0.482 104 I N 1.460 121.816 120.570 -0.358 0.000 2.286 104 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 104 I C 2.213 177.904 176.117 -0.710 0.000 1.115 104 I CA 0.886 61.849 61.300 -0.563 0.000 1.392 104 I CB -0.104 37.376 38.000 -0.868 0.000 1.065 104 I HN -0.101 nan 8.210 nan 0.000 0.418 105 A N 0.128 122.555 122.820 -0.655 0.000 2.238 105 A HA 0.288 4.608 4.320 -0.000 0.000 0.208 105 A C 1.871 179.115 177.584 -0.567 0.000 1.177 105 A CA 0.783 52.159 52.037 -1.102 0.000 0.804 105 A CB -0.646 18.065 19.000 -0.482 0.000 0.823 105 A HN 0.584 nan 8.150 nan 0.000 0.482 106 G N -1.208 107.426 108.800 -0.277 0.000 2.179 106 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 106 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 106 G C 1.108 175.993 174.900 -0.025 0.000 0.977 106 G CA 1.452 46.510 45.100 -0.070 0.000 0.641 106 G HN 1.265 nan 8.290 nan 0.000 0.533 107 T N -2.854 111.677 114.554 -0.038 0.000 3.035 107 T HA 0.169 4.519 4.350 -0.000 0.000 0.259 107 T C 2.140 176.846 174.700 0.011 0.000 1.078 107 T CA 2.180 64.279 62.100 -0.002 0.000 1.132 107 T CB -0.157 68.712 68.868 0.002 0.000 0.900 107 T HN 1.005 nan 8.240 nan 0.000 0.480 108 T N -0.160 114.405 114.554 0.018 0.000 3.010 108 T HA 0.323 4.673 4.350 -0.000 0.000 0.257 108 T C 0.767 175.504 174.700 0.062 0.000 1.020 108 T CA -0.041 62.081 62.100 0.037 0.000 0.938 108 T CB 0.000 68.894 68.868 0.042 0.000 1.049 108 T HN 0.510 nan 8.240 nan 0.000 0.522 109 S N 2.052 117.797 115.700 0.076 0.000 2.549 109 S HA 0.617 5.087 4.470 -0.000 0.000 0.297 109 S C 0.179 174.792 174.600 0.022 0.000 1.115 109 S CA -0.591 57.674 58.200 0.108 0.000 1.059 109 S CB 1.362 64.724 63.200 0.270 0.000 1.046 109 S HN 0.480 nan 8.310 nan 0.000 0.506 110 T N 0.513 115.044 114.554 -0.039 0.000 2.849 110 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 110 T C 1.123 175.767 174.700 -0.094 0.000 1.004 110 T CA -0.783 61.274 62.100 -0.070 0.000 1.021 110 T CB 0.568 69.381 68.868 -0.091 0.000 1.013 110 T HN 0.496 nan 8.240 nan 0.000 0.527 111 L N 0.971 122.134 121.223 -0.100 0.000 2.013 111 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 111 L C 2.908 179.707 176.870 -0.120 0.000 1.073 111 L CA 2.172 56.940 54.840 -0.121 0.000 0.753 111 L CB -1.238 40.714 42.059 -0.178 0.000 0.890 111 L HN 0.997 nan 8.230 nan 0.000 0.432 112 Q N -0.770 118.953 119.800 -0.128 0.000 2.084 112 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 112 Q C 2.063 177.913 176.000 -0.250 0.000 0.978 112 Q CA 2.064 57.780 55.803 -0.145 0.000 0.844 112 Q CB -0.110 28.556 28.738 -0.120 0.000 0.898 112 Q HN 0.649 nan 8.270 nan 0.000 0.426 113 E N -0.082 119.905 120.200 -0.355 0.000 2.077 113 E HA -0.234 4.115 4.350 -0.000 0.000 0.193 113 E C 2.158 178.250 176.600 -0.848 0.000 0.989 113 E CA 1.333 57.284 56.400 -0.748 0.000 0.800 113 E CB 0.005 29.183 29.700 -0.870 0.000 0.746 113 E HN 0.482 nan 8.360 nan 0.000 0.452 114 Q N 0.391 119.995 119.800 -0.327 0.000 2.050 114 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 114 Q C 2.281 178.287 176.000 0.010 0.000 0.980 114 Q CA 1.256 57.073 55.803 0.024 0.000 0.840 114 Q CB -0.132 28.648 28.738 0.070 0.000 0.898 114 Q HN 0.332 nan 8.270 nan 0.000 0.424 115 I N 0.306 120.843 120.570 -0.055 0.000 2.226 115 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 115 I C 2.318 178.412 176.117 -0.038 0.000 1.100 115 I CA 1.099 62.388 61.300 -0.019 0.000 1.374 115 I CB -0.600 37.391 38.000 -0.015 0.000 1.057 115 I HN 0.308 nan 8.210 nan 0.000 0.413 116 G N 0.305 109.015 108.800 -0.150 0.000 2.422 116 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 116 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 116 G C 1.335 176.205 174.900 -0.051 0.000 1.146 116 G CA 0.277 45.284 45.100 -0.154 0.000 0.769 116 G HN 0.304 nan 8.290 nan 0.000 0.547 117 W N 0.479 121.783 121.300 0.006 0.000 2.407 117 W HA 0.167 4.826 4.660 -0.000 0.000 0.305 117 W C 2.728 179.262 176.519 0.025 0.000 1.196 117 W CA 0.459 57.797 57.345 -0.012 0.000 1.311 117 W CB -0.926 28.496 29.460 -0.062 0.000 1.135 117 W HN 0.206 nan 8.180 nan 0.000 0.514 118 M N -0.016 119.723 119.600 0.232 0.000 2.267 118 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 118 M C 1.570 177.935 176.300 0.108 0.000 1.063 118 M CA 2.256 57.636 55.300 0.133 0.000 1.090 118 M CB -0.558 32.092 32.600 0.084 0.000 1.392 118 M HN -0.065 nan 8.290 nan 0.000 0.422 119 T N -4.319 110.302 114.554 0.111 0.000 3.085 119 T HA 0.103 4.453 4.350 -0.000 0.000 0.264 119 T C 0.418 175.179 174.700 0.101 0.000 1.019 119 T CA -0.482 61.664 62.100 0.077 0.000 0.910 119 T CB -0.314 68.576 68.868 0.037 0.000 1.059 119 T HN 0.323 nan 8.240 nan 0.000 0.542 120 H N 2.323 121.428 119.070 0.058 0.000 2.757 120 H HA 0.248 4.804 4.556 -0.000 0.000 0.370 120 H C -0.536 174.824 175.328 0.054 0.000 1.172 120 H CA 0.353 56.440 56.048 0.065 0.000 1.426 120 H CB 0.723 30.557 29.762 0.119 0.000 1.438 120 H HN 0.213 nan 8.280 nan 0.000 0.612 121 N N 4.675 123.031 118.700 -0.573 0.000 2.621 121 N HA 0.249 4.989 4.740 -0.000 0.000 0.237 121 N C -2.649 172.706 175.510 -0.259 0.000 0.997 121 N CA -1.534 51.335 53.050 -0.302 0.000 0.918 121 N CB 0.785 39.143 38.487 -0.214 0.000 1.122 121 N HN 0.401 nan 8.380 nan 0.000 0.510 122 P HA 0.527 nan 4.420 nan 0.000 0.281 122 P C -2.870 174.579 177.300 0.249 0.000 1.264 122 P CA -1.716 61.449 63.100 0.109 0.000 0.824 122 P CB 0.134 31.896 31.700 0.103 0.000 1.092 123 P HA 0.197 nan 4.420 nan 0.000 0.269 123 P C -0.499 176.893 177.300 0.153 0.000 1.209 123 P CA 0.333 63.536 63.100 0.173 0.000 0.776 123 P CB 0.210 31.968 31.700 0.096 0.000 0.876 124 I N 4.826 125.482 120.570 0.142 0.000 2.347 124 I HA 0.228 4.398 4.170 -0.000 0.000 0.283 124 I C -1.925 174.200 176.117 0.014 0.000 1.058 124 I CA -2.141 59.183 61.300 0.041 0.000 1.202 124 I CB 1.421 39.396 38.000 -0.042 0.000 1.386 124 I HN 0.129 nan 8.210 nan 0.000 0.475 125 P HA 0.027 nan 4.420 nan 0.000 0.225 125 P C 1.235 178.452 177.300 -0.139 0.000 1.813 125 P CA -0.140 62.934 63.100 -0.043 0.000 1.013 125 P CB 0.181 31.863 31.700 -0.030 0.000 1.961 126 V N 0.211 120.036 119.914 -0.149 0.000 2.469 126 V HA -0.139 3.981 4.120 -0.000 0.000 0.251 126 V C 2.231 178.188 176.094 -0.228 0.000 1.064 126 V CA 2.228 64.359 62.300 -0.281 0.000 1.066 126 V CB -2.017 29.682 31.823 -0.206 0.000 0.667 126 V HN 0.290 nan 8.190 nan 0.000 0.461 127 G N -0.203 108.532 108.800 -0.109 0.000 2.404 127 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 127 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 127 G C 1.499 176.318 174.900 -0.135 0.000 1.174 127 G CA 0.742 45.792 45.100 -0.082 0.000 0.780 127 G HN 0.508 nan 8.290 nan 0.000 0.537 128 E N 0.511 120.628 120.200 -0.138 0.000 2.110 128 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 128 E C 2.586 179.062 176.600 -0.205 0.000 0.988 128 E CA 0.555 56.872 56.400 -0.138 0.000 0.804 128 E CB -0.193 29.451 29.700 -0.093 0.000 0.745 128 E HN 0.528 nan 8.360 nan 0.000 0.458 129 I N 0.321 120.695 120.570 -0.326 0.000 2.142 129 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 129 I C 2.502 178.111 176.117 -0.848 0.000 1.078 129 I CA 1.087 62.043 61.300 -0.573 0.000 1.343 129 I CB -0.396 37.093 38.000 -0.853 0.000 1.046 129 I HN 0.053 nan 8.210 nan 0.000 0.405 130 Y N 2.182 121.926 120.300 -0.926 0.000 2.224 130 Y HA -0.231 4.319 4.550 -0.000 0.000 0.289 130 Y C 2.354 178.045 175.900 -0.348 0.000 1.146 130 Y CA 1.384 59.002 58.100 -0.803 0.000 1.182 130 Y CB -0.472 37.706 38.460 -0.470 0.000 0.983 130 Y HN 0.092 nan 8.280 nan 0.000 0.524 131 K N -0.299 119.998 120.400 -0.170 0.000 2.097 131 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 131 K C 2.329 178.944 176.600 0.025 0.000 1.049 131 K CA 1.517 57.774 56.287 -0.049 0.000 0.933 131 K CB -0.187 32.278 32.500 -0.059 0.000 0.717 131 K HN 0.177 nan 8.250 nan 0.000 0.442 132 R N 0.155 120.633 120.500 -0.038 0.000 2.073 132 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 132 R C 1.841 178.276 176.300 0.225 0.000 1.134 132 R CA 1.684 57.828 56.100 0.073 0.000 0.952 132 R CB -0.083 30.253 30.300 0.060 0.000 0.850 132 R HN 0.256 nan 8.270 nan 0.000 0.433 133 W N 0.548 121.891 121.300 0.071 0.000 2.358 133 W HA -0.063 4.597 4.660 0.000 0.000 0.303 133 W C 1.961 178.490 176.519 0.015 0.000 1.208 133 W CA 0.329 57.717 57.345 0.071 0.000 1.274 133 W CB -0.941 28.599 29.460 0.132 0.000 1.138 133 W HN 0.142 nan 8.180 nan 0.000 0.515 134 I N 0.026 120.698 120.570 0.169 0.000 2.163 134 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 134 I C 2.296 178.350 176.117 -0.104 0.000 1.085 134 I CA 1.483 62.740 61.300 -0.071 0.000 1.347 134 I CB -0.601 37.223 38.000 -0.294 0.000 1.044 134 I HN -0.174 nan 8.210 nan 0.000 0.408 135 I N -0.238 120.328 120.570 -0.007 0.000 2.226 135 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 135 I C 2.453 178.587 176.117 0.028 0.000 1.100 135 I CA 0.942 62.251 61.300 0.015 0.000 1.374 135 I CB -0.274 37.790 38.000 0.107 0.000 1.057 135 I HN 0.206 nan 8.210 nan 0.000 0.413 136 L N 1.204 122.471 121.223 0.074 0.000 2.021 136 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 136 L C 2.381 179.261 176.870 0.018 0.000 1.074 136 L CA 2.392 57.271 54.840 0.065 0.000 0.760 136 L CB -1.342 40.783 42.059 0.111 0.000 0.889 136 L HN 0.258 nan 8.230 nan 0.000 0.433 137 G N -1.224 107.575 108.800 -0.002 0.000 2.408 137 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 137 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 137 G C 1.617 176.449 174.900 -0.114 0.000 1.150 137 G CA 0.904 45.971 45.100 -0.056 0.000 0.776 137 G HN 0.430 nan 8.290 nan 0.000 0.542 138 L N 0.389 121.528 121.223 -0.140 0.000 2.093 138 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 138 L C 2.657 179.490 176.870 -0.060 0.000 1.085 138 L CA 0.687 55.429 54.840 -0.164 0.000 0.755 138 L CB -0.386 41.589 42.059 -0.139 0.000 0.904 138 L HN 0.154 nan 8.230 nan 0.000 0.435 139 N N 0.341 119.029 118.700 -0.020 0.000 2.223 139 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 139 N C 1.761 177.279 175.510 0.012 0.000 1.016 139 N CA 1.144 54.202 53.050 0.013 0.000 0.863 139 N CB 0.028 38.531 38.487 0.027 0.000 0.983 139 N HN 0.388 nan 8.380 nan 0.000 0.429 140 K N 0.442 120.838 120.400 -0.006 0.000 2.025 140 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 140 K C 1.841 178.447 176.600 0.010 0.000 1.049 140 K CA 0.665 56.951 56.287 -0.001 0.000 0.933 140 K CB 0.088 32.579 32.500 -0.014 0.000 0.714 140 K HN 0.034 nan 8.250 nan 0.000 0.438 141 I N 0.972 121.531 120.570 -0.018 0.000 2.315 141 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 141 I C 2.173 178.393 176.117 0.172 0.000 1.117 141 I CA 1.063 62.376 61.300 0.022 0.000 1.404 141 I CB -0.853 37.036 38.000 -0.185 0.000 1.071 141 I HN -0.082 nan 8.210 nan 0.000 0.419 142 V N 1.152 121.141 119.914 0.124 0.000 2.439 142 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 142 V C 2.593 178.798 176.094 0.185 0.000 1.074 142 V CA 1.761 64.165 62.300 0.173 0.000 1.076 142 V CB -0.821 31.062 31.823 0.101 0.000 0.664 142 V HN 0.406 nan 8.190 nan 0.000 0.461 143 R N -0.714 119.857 120.500 0.119 0.000 2.189 143 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 143 R C 2.161 178.498 176.300 0.061 0.000 1.092 143 R CA 1.223 57.371 56.100 0.079 0.000 0.989 143 R CB -0.316 30.011 30.300 0.045 0.000 0.876 143 R HN 0.474 nan 8.270 nan 0.000 0.457 144 M N -0.787 118.856 119.600 0.073 0.000 2.557 144 M HA -0.034 4.446 4.480 -0.000 0.000 0.259 144 M C -0.066 176.078 176.300 -0.261 0.000 1.086 144 M CA 1.193 56.439 55.300 -0.089 0.000 1.096 144 M CB 0.174 32.686 32.600 -0.145 0.000 1.424 144 M HN 0.023 nan 8.290 nan 0.000 0.488 145 Y N 0.000 120.337 120.300 0.061 0.000 2.660 145 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 145 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 145 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758