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 2ws3_1_G DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL V 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.002 176.000 0.003 0.000 1.003 8 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 9 R N 2.632 123.133 120.500 0.003 0.000 2.582 9 R HA 0.458 4.798 4.340 0.000 0.000 0.271 9 R C -1.845 174.457 176.300 0.004 0.000 1.078 9 R CA -0.964 55.138 56.100 0.003 0.000 1.127 9 R CB 0.298 30.599 30.300 0.002 0.000 1.038 9 R HN 0.461 nan 8.270 nan 0.000 0.500 10 P HA 0.214 nan 4.420 nan 0.000 0.278 10 P C -1.100 176.204 177.300 0.005 0.000 1.258 10 P CA -0.511 62.592 63.100 0.005 0.000 0.811 10 P CB 1.152 32.855 31.700 0.005 0.000 1.063 11 V N -1.646 118.272 119.914 0.007 0.000 3.040 11 V HA 0.580 4.700 4.120 0.000 0.000 0.312 11 V C -0.685 175.415 176.094 0.009 0.000 1.115 11 V CA -1.052 61.252 62.300 0.007 0.000 0.998 11 V CB 1.933 33.762 31.823 0.009 0.000 1.042 11 V HN 0.568 nan 8.190 nan 0.000 0.433 12 N N 3.105 121.810 118.700 0.007 0.000 2.521 12 N HA 0.386 5.127 4.740 0.000 0.000 0.236 12 N C -0.449 175.070 175.510 0.015 0.000 1.067 12 N CA -0.331 52.724 53.050 0.009 0.000 0.939 12 N CB 0.921 39.409 38.487 0.002 0.000 1.201 12 N HN 0.744 nan 8.380 nan 0.000 0.511 13 L N 2.133 123.370 121.223 0.024 0.000 3.298 13 L HA 0.320 4.660 4.340 0.000 0.000 0.296 13 L C -0.169 176.732 176.870 0.052 0.000 1.237 13 L CA -0.147 54.716 54.840 0.039 0.000 1.038 13 L CB -0.207 41.874 42.059 0.036 0.000 1.423 13 L HN 0.459 nan 8.230 nan 0.000 0.605 14 D N 0.862 121.288 120.400 0.043 0.000 2.383 14 D HA -0.060 4.580 4.640 0.000 0.000 0.275 14 D C 1.394 177.742 176.300 0.081 0.000 1.344 14 D CA 0.454 54.485 54.000 0.051 0.000 0.984 14 D CB 0.555 41.377 40.800 0.036 0.000 1.104 14 D HN 0.244 nan 8.370 nan 0.000 0.524 15 L N 2.967 124.256 121.223 0.111 0.000 2.456 15 L HA -0.153 4.187 4.340 0.000 0.000 0.224 15 L C 2.177 179.184 176.870 0.228 0.000 1.148 15 L CA 0.686 55.648 54.840 0.204 0.000 0.825 15 L CB -0.171 41.989 42.059 0.168 0.000 0.937 15 L HN 0.426 nan 8.230 nan 0.000 0.450 16 Q N -0.724 119.154 119.800 0.130 0.000 2.331 16 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 16 Q C 1.791 177.844 176.000 0.088 0.000 0.944 16 Q CA 1.450 57.320 55.803 0.111 0.000 0.892 16 Q CB 0.051 28.831 28.738 0.069 0.000 0.983 16 Q HN 0.538 nan 8.270 nan 0.000 0.482 17 T N -1.825 112.768 114.554 0.064 0.000 3.235 17 T HA 0.316 4.666 4.350 0.000 0.000 0.251 17 T C 0.425 175.119 174.700 -0.010 0.000 1.060 17 T CA -0.064 62.051 62.100 0.026 0.000 0.949 17 T CB -0.165 68.712 68.868 0.015 0.000 1.020 17 T HN -0.005 nan 8.240 nan 0.000 0.564 18 I N 1.802 122.361 120.570 -0.017 0.000 2.499 18 I HA 0.444 4.614 4.170 0.000 0.000 0.288 18 I C -0.233 175.705 176.117 -0.298 0.000 1.048 18 I CA -1.299 59.884 61.300 -0.196 0.000 1.062 18 I CB 1.881 39.699 38.000 -0.304 0.000 1.238 18 I HN -0.092 nan 8.210 nan 0.000 0.426 19 R N 4.651 124.983 120.500 -0.280 0.000 2.590 19 R HA 0.372 4.712 4.340 0.000 0.000 0.274 19 R C -1.260 174.779 176.300 -0.436 0.000 1.061 19 R CA 0.172 56.158 56.100 -0.190 0.000 1.081 19 R CB 0.176 30.422 30.300 -0.091 0.000 0.984 19 R HN 0.322 nan 8.270 nan 0.000 0.448 20 F N 3.124 123.104 119.950 0.051 0.000 2.536 20 F HA 0.342 4.869 4.527 -0.000 0.000 0.322 20 F C -1.400 174.456 175.800 0.092 0.000 1.144 20 F CA -1.950 56.088 58.000 0.064 0.000 0.924 20 F CB 1.524 40.561 39.000 0.063 0.000 1.181 20 F HN 0.380 nan 8.300 nan 0.000 0.438 21 P HA 0.230 nan 4.420 nan 0.000 0.274 21 P C 1.095 178.545 177.300 0.251 0.000 1.256 21 P CA -0.319 62.938 63.100 0.261 0.000 0.795 21 P CB 1.420 33.328 31.700 0.347 0.000 1.038 22 I N 0.526 121.213 120.570 0.196 0.000 2.286 22 I HA -0.251 3.919 4.170 0.000 0.000 0.248 22 I C 2.077 178.294 176.117 0.167 0.000 1.115 22 I CA 2.193 63.601 61.300 0.180 0.000 1.392 22 I CB -0.327 37.738 38.000 0.108 0.000 1.065 22 I HN 0.507 nan 8.210 nan 0.000 0.418 23 T N -1.304 113.331 114.554 0.135 0.000 2.915 23 T HA -0.026 4.324 4.350 0.000 0.000 0.269 23 T C 1.880 176.669 174.700 0.149 0.000 1.071 23 T CA 0.850 63.014 62.100 0.106 0.000 1.132 23 T CB -0.591 68.350 68.868 0.121 0.000 0.878 23 T HN 0.367 nan 8.240 nan 0.000 0.479 24 A N 1.878 124.818 122.820 0.200 0.000 1.897 24 A HA 0.150 4.470 4.320 0.000 0.000 0.215 24 A C 2.351 180.027 177.584 0.154 0.000 1.181 24 A CA 0.956 53.115 52.037 0.204 0.000 0.620 24 A CB -0.561 18.638 19.000 0.331 0.000 0.821 24 A HN 0.437 nan 8.150 nan 0.000 0.443 25 I N 0.352 121.027 120.570 0.175 0.000 2.142 25 I HA -0.254 3.916 4.170 0.000 0.000 0.240 25 I C 2.969 179.226 176.117 0.232 0.000 1.078 25 I CA 1.520 62.908 61.300 0.148 0.000 1.343 25 I CB -1.728 36.385 38.000 0.189 0.000 1.046 25 I HN 0.353 nan 8.210 nan 0.000 0.405 26 A N -0.057 122.973 122.820 0.350 0.000 1.948 26 A HA -0.248 4.072 4.320 0.000 0.000 0.220 26 A C 2.651 180.450 177.584 0.358 0.000 1.177 26 A CA 2.394 54.706 52.037 0.458 0.000 0.636 26 A CB -0.827 18.323 19.000 0.250 0.000 0.815 26 A HN 0.436 nan 8.150 nan 0.000 0.449 27 S N -0.926 114.907 115.700 0.222 0.000 2.345 27 S HA -0.106 4.364 4.470 0.000 0.000 0.219 27 S C 1.877 176.598 174.600 0.202 0.000 1.031 27 S CA 1.208 59.526 58.200 0.197 0.000 0.984 27 S CB -0.386 62.892 63.200 0.129 0.000 0.874 27 S HN 0.517 nan 8.310 nan 0.000 0.451 28 I N 1.806 122.447 120.570 0.118 0.000 2.335 28 I HA -0.090 4.080 4.170 0.000 0.000 0.251 28 I C 1.762 177.908 176.117 0.049 0.000 1.129 28 I CA 1.361 62.691 61.300 0.051 0.000 1.402 28 I CB -0.255 37.715 38.000 -0.051 0.000 1.069 28 I HN 0.330 nan 8.210 nan 0.000 0.424 29 L N -0.859 120.406 121.223 0.071 0.000 2.217 29 L HA -0.166 4.174 4.340 0.000 0.000 0.211 29 L C 2.433 179.352 176.870 0.081 0.000 1.107 29 L CA 1.146 55.948 54.840 -0.064 0.000 0.783 29 L CB -0.775 41.105 42.059 -0.298 0.000 0.919 29 L HN 0.360 nan 8.230 nan 0.000 0.442 30 H N 0.324 119.557 119.070 0.271 0.000 2.395 30 H HA -0.156 4.400 4.556 0.000 0.000 0.299 30 H C 2.418 177.891 175.328 0.241 0.000 1.070 30 H CA 1.610 57.870 56.048 0.354 0.000 1.356 30 H CB 0.196 30.104 29.762 0.243 0.000 1.401 30 H HN 0.083 nan 8.280 nan 0.000 0.524 31 R N -0.191 120.420 120.500 0.184 0.000 2.066 31 R HA -0.089 4.251 4.340 0.000 0.000 0.232 31 R C 1.948 178.261 176.300 0.022 0.000 1.131 31 R CA 1.621 57.777 56.100 0.093 0.000 0.955 31 R CB -0.398 29.955 30.300 0.089 0.000 0.851 31 R HN 0.237 nan 8.270 nan 0.000 0.432 32 V N 1.082 120.995 119.914 -0.001 0.000 2.237 32 V HA -0.274 3.846 4.120 0.000 0.000 0.245 32 V C 2.488 178.546 176.094 -0.061 0.000 1.046 32 V CA 2.098 64.372 62.300 -0.043 0.000 1.007 32 V CB -0.673 31.104 31.823 -0.077 0.000 0.638 32 V HN 0.678 nan 8.190 nan 0.000 0.445 33 S N 1.081 116.741 115.700 -0.067 0.000 2.392 33 S HA -0.202 4.268 4.470 0.000 0.000 0.232 33 S C 2.058 176.596 174.600 -0.104 0.000 1.041 33 S CA 1.870 60.037 58.200 -0.056 0.000 1.026 33 S CB -1.153 62.089 63.200 0.069 0.000 0.845 33 S HN 0.599 nan 8.310 nan 0.000 0.465 34 G N 1.241 109.982 108.800 -0.098 0.000 2.421 34 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 34 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 34 G C 1.479 176.288 174.900 -0.150 0.000 1.171 34 G CA 1.031 45.948 45.100 -0.305 0.000 0.775 34 G HN 0.520 nan 8.290 nan 0.000 0.543 35 V N 1.132 121.012 119.914 -0.056 0.000 2.343 35 V HA -0.158 3.962 4.120 0.000 0.000 0.247 35 V C 2.770 178.896 176.094 0.053 0.000 1.051 35 V CA 1.518 63.830 62.300 0.021 0.000 1.036 35 V CB -0.448 31.381 31.823 0.010 0.000 0.654 35 V HN 0.376 nan 8.190 nan 0.000 0.451 36 I N 0.123 120.676 120.570 -0.029 0.000 2.127 36 I HA -0.272 3.898 4.170 0.000 0.000 0.241 36 I C 2.595 178.666 176.117 -0.076 0.000 1.075 36 I CA 2.067 63.332 61.300 -0.059 0.000 1.334 36 I CB -0.676 37.266 38.000 -0.097 0.000 1.040 36 I HN 0.287 nan 8.210 nan 0.000 0.405 37 T N 1.012 115.500 114.554 -0.110 0.000 2.822 37 T HA -0.235 4.115 4.350 0.000 0.000 0.270 37 T C 1.574 176.238 174.700 -0.060 0.000 1.064 37 T CA 1.487 63.512 62.100 -0.126 0.000 1.131 37 T CB -0.438 68.295 68.868 -0.225 0.000 0.858 37 T HN 0.325 nan 8.240 nan 0.000 0.483 38 F N 2.146 122.008 119.950 -0.147 0.000 2.075 38 F HA -0.123 4.404 4.527 0.000 0.000 0.297 38 F C 2.168 177.922 175.800 -0.076 0.000 1.113 38 F CA 0.900 58.838 58.000 -0.104 0.000 1.218 38 F CB -0.841 38.104 39.000 -0.092 0.000 0.984 38 F HN -0.041 nan 8.300 nan 0.000 0.472 39 V N 1.070 120.723 119.914 -0.436 0.000 2.407 39 V HA -0.269 3.851 4.120 0.000 0.000 0.248 39 V C 2.844 178.760 176.094 -0.297 0.000 1.055 39 V CA 1.674 63.693 62.300 -0.468 0.000 1.049 39 V CB -1.872 29.809 31.823 -0.237 0.000 0.662 39 V HN 0.533 nan 8.190 nan 0.000 0.455 40 A N -0.094 122.609 122.820 -0.195 0.000 1.940 40 A HA -0.167 4.154 4.320 0.000 0.000 0.219 40 A C 2.401 179.919 177.584 -0.111 0.000 1.176 40 A CA 2.066 54.023 52.037 -0.134 0.000 0.631 40 A CB -0.663 18.268 19.000 -0.116 0.000 0.814 40 A HN 0.357 nan 8.150 nan 0.000 0.446 41 V N -0.264 119.572 119.914 -0.129 0.000 2.427 41 V HA -0.167 3.953 4.120 0.000 0.000 0.248 41 V C 2.761 178.811 176.094 -0.072 0.000 1.051 41 V CA 1.879 64.130 62.300 -0.082 0.000 1.048 41 V CB -1.253 30.532 31.823 -0.062 0.000 0.666 41 V HN 0.623 nan 8.190 nan 0.000 0.456 42 G N -0.273 108.444 108.800 -0.138 0.000 2.402 42 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 42 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 42 G C 1.585 176.485 174.900 -0.000 0.000 1.162 42 G CA 0.890 45.934 45.100 -0.094 0.000 0.777 42 G HN 0.470 nan 8.290 nan 0.000 0.539 43 I N 0.453 121.007 120.570 -0.027 0.000 2.142 43 I HA -0.131 4.039 4.170 0.000 0.000 0.240 43 I C 2.693 178.912 176.117 0.170 0.000 1.078 43 I CA 0.779 62.122 61.300 0.072 0.000 1.343 43 I CB -0.188 37.809 38.000 -0.005 0.000 1.046 43 I HN 0.107 nan 8.210 nan 0.000 0.405 44 L N 0.028 121.290 121.223 0.065 0.000 2.131 44 L HA -0.224 4.116 4.340 0.000 0.000 0.210 44 L C 2.504 179.407 176.870 0.055 0.000 1.092 44 L CA 1.222 56.092 54.840 0.049 0.000 0.759 44 L CB -0.470 41.592 42.059 0.004 0.000 0.903 44 L HN 0.339 nan 8.230 nan 0.000 0.435 45 L N -1.493 119.771 121.223 0.068 0.000 2.072 45 L HA -0.212 4.128 4.340 0.000 0.000 0.205 45 L C 2.461 179.389 176.870 0.097 0.000 1.079 45 L CA 1.248 56.126 54.840 0.063 0.000 0.752 45 L CB -0.433 41.657 42.059 0.052 0.000 0.906 45 L HN 0.405 nan 8.230 nan 0.000 0.436 46 W N 0.685 121.964 121.300 -0.035 0.000 2.338 46 W HA -0.286 4.374 4.660 0.000 0.000 0.304 46 W C 2.238 178.745 176.519 -0.020 0.000 1.212 46 W CA 1.705 59.034 57.345 -0.028 0.000 1.264 46 W CB -0.266 29.173 29.460 -0.035 0.000 1.142 46 W HN 0.049 nan 8.180 nan 0.000 0.512 47 L N 0.284 121.438 121.223 -0.115 0.000 2.056 47 L HA -0.129 4.211 4.340 0.000 0.000 0.207 47 L C 2.432 179.161 176.870 -0.235 0.000 1.078 47 L CA 1.800 56.451 54.840 -0.316 0.000 0.749 47 L CB -0.995 41.019 42.059 -0.076 0.000 0.901 47 L HN 0.160 nan 8.230 nan 0.000 0.433 48 L N -0.528 120.629 121.223 -0.110 0.000 2.056 48 L HA 0.007 4.347 4.340 0.000 0.000 0.207 48 L C 2.323 179.143 176.870 -0.084 0.000 1.078 48 L CA 1.954 56.754 54.840 -0.067 0.000 0.749 48 L CB -1.222 40.825 42.059 -0.021 0.000 0.901 48 L HN 0.274 nan 8.230 nan 0.000 0.433 49 G N -1.738 106.999 108.800 -0.105 0.000 2.459 49 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 49 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 49 G C 1.475 176.289 174.900 -0.144 0.000 1.183 49 G CA 1.323 46.364 45.100 -0.099 0.000 0.776 49 G HN 0.406 nan 8.290 nan 0.000 0.552 50 T N 1.149 115.536 114.554 -0.277 0.000 2.652 50 T HA -0.190 4.160 4.350 0.000 0.000 0.267 50 T C 2.701 177.317 174.700 -0.141 0.000 1.039 50 T CA 2.148 64.084 62.100 -0.273 0.000 1.153 50 T CB -0.472 68.100 68.868 -0.492 0.000 0.863 50 T HN 0.521 nan 8.240 nan 0.000 0.428 51 S N 0.292 115.919 115.700 -0.121 0.000 2.653 51 S HA 0.139 4.609 4.470 0.000 0.000 0.233 51 S C 1.451 176.121 174.600 0.117 0.000 0.970 51 S CA 0.425 58.630 58.200 0.009 0.000 0.947 51 S CB -0.453 62.740 63.200 -0.010 0.000 0.771 51 S HN 0.476 nan 8.310 nan 0.000 0.538 52 L N 0.666 121.908 121.223 0.032 0.000 2.993 52 L HA 0.208 4.548 4.340 0.000 0.000 0.264 52 L C 2.291 179.164 176.870 0.006 0.000 1.154 52 L CA 0.630 55.486 54.840 0.026 0.000 0.972 52 L CB 0.100 42.164 42.059 0.008 0.000 1.373 52 L HN 0.445 nan 8.230 nan 0.000 0.564 53 S N -0.607 115.090 115.700 -0.005 0.000 2.428 53 S HA 0.033 4.503 4.470 0.000 0.000 0.230 53 S C 0.784 175.382 174.600 -0.002 0.000 1.014 53 S CA 0.455 58.649 58.200 -0.010 0.000 0.957 53 S CB -0.072 63.114 63.200 -0.023 0.000 0.784 53 S HN 0.406 nan 8.310 nan 0.000 0.499 54 S N -0.866 114.839 115.700 0.009 0.000 2.595 54 S HA 0.495 4.965 4.470 0.000 0.000 0.270 54 S C -3.039 171.580 174.600 0.032 0.000 1.145 54 S CA -1.082 57.125 58.200 0.010 0.000 0.825 54 S CB 0.899 64.103 63.200 0.007 0.000 1.107 54 S HN -0.035 nan 8.310 nan 0.000 0.461 55 P HA -0.070 nan 4.420 nan 0.000 0.217 55 P C 1.266 178.624 177.300 0.097 0.000 1.148 55 P CA 1.287 64.409 63.100 0.036 0.000 0.828 55 P CB 0.125 31.828 31.700 0.004 0.000 0.783 56 E N -0.533 119.703 120.200 0.060 0.000 2.072 56 E HA -0.113 4.237 4.350 0.000 0.000 0.191 56 E C 2.220 178.848 176.600 0.047 0.000 0.985 56 E CA 1.162 57.593 56.400 0.051 0.000 0.801 56 E CB -0.807 28.909 29.700 0.026 0.000 0.750 56 E HN 0.156 nan 8.360 nan 0.000 0.452 57 G N 0.706 109.530 108.800 0.039 0.000 2.440 57 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 57 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 57 G C 1.361 176.273 174.900 0.020 0.000 1.154 57 G CA 0.781 45.884 45.100 0.006 0.000 0.767 57 G HN 0.372 nan 8.290 nan 0.000 0.552 58 F N 1.409 121.323 119.950 -0.059 0.000 2.102 58 F HA -0.012 4.515 4.527 0.000 0.000 0.298 58 F C 2.674 178.449 175.800 -0.043 0.000 1.105 58 F CA 2.056 60.024 58.000 -0.054 0.000 1.239 58 F CB -0.104 38.872 39.000 -0.040 0.000 0.991 58 F HN 0.237 nan 8.300 nan 0.000 0.474 59 E N -0.339 119.920 120.200 0.099 0.000 2.153 59 E HA -0.299 4.051 4.350 0.000 0.000 0.194 59 E C 2.177 178.719 176.600 -0.098 0.000 0.988 59 E CA 1.282 57.678 56.400 -0.006 0.000 0.811 59 E CB -0.284 29.462 29.700 0.076 0.000 0.746 59 E HN 0.591 nan 8.360 nan 0.000 0.466 60 Q N 0.048 119.801 119.800 -0.079 0.000 2.167 60 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 60 Q C 2.006 177.924 176.000 -0.137 0.000 0.970 60 Q CA 1.165 56.918 55.803 -0.083 0.000 0.855 60 Q CB 0.009 28.709 28.738 -0.063 0.000 0.911 60 Q HN 0.228 nan 8.270 nan 0.000 0.438 61 A N -0.227 122.463 122.820 -0.216 0.000 1.970 61 A HA -0.077 4.243 4.320 0.000 0.000 0.216 61 A C 2.148 179.563 177.584 -0.282 0.000 1.170 61 A CA 1.312 53.192 52.037 -0.263 0.000 0.645 61 A CB -0.242 18.576 19.000 -0.304 0.000 0.816 61 A HN 0.393 nan 8.150 nan 0.000 0.447 62 S N 0.490 115.959 115.700 -0.385 0.000 2.383 62 S HA -0.002 4.468 4.470 0.000 0.000 0.227 62 S C 2.224 176.735 174.600 -0.148 0.000 1.026 62 S CA 1.057 59.071 58.200 -0.309 0.000 0.981 62 S CB -0.400 62.586 63.200 -0.356 0.000 0.818 62 S HN 0.762 nan 8.310 nan 0.000 0.472 63 A N 1.489 124.240 122.820 -0.116 0.000 1.930 63 A HA 0.052 4.372 4.320 0.000 0.000 0.217 63 A C 2.077 179.647 177.584 -0.023 0.000 1.175 63 A CA 0.936 52.943 52.037 -0.049 0.000 0.627 63 A CB -0.644 18.336 19.000 -0.034 0.000 0.815 63 A HN 0.459 nan 8.150 nan 0.000 0.443 64 I N -0.796 119.751 120.570 -0.038 0.000 2.179 64 I HA -0.253 3.917 4.170 0.000 0.000 0.242 64 I C 2.459 178.582 176.117 0.010 0.000 1.088 64 I CA 1.101 62.403 61.300 0.004 0.000 1.357 64 I CB -0.240 37.756 38.000 -0.005 0.000 1.051 64 I HN 0.225 nan 8.210 nan 0.000 0.409 65 M N 0.361 119.941 119.600 -0.033 0.000 2.358 65 M HA -0.079 4.401 4.480 0.000 0.000 0.264 65 M C 2.266 178.570 176.300 0.007 0.000 1.064 65 M CA 1.314 56.600 55.300 -0.023 0.000 1.093 65 M CB -1.634 30.929 32.600 -0.062 0.000 1.401 65 M HN 0.327 nan 8.290 nan 0.000 0.440 66 G N -0.646 108.160 108.800 0.010 0.000 2.403 66 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 66 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 66 G C 0.830 175.780 174.900 0.083 0.000 1.154 66 G CA 0.548 45.671 45.100 0.039 0.000 0.784 66 G HN 0.519 nan 8.290 nan 0.000 0.538 67 S N -0.013 115.741 115.700 0.090 0.000 2.626 67 S HA -0.021 4.449 4.470 0.000 0.000 0.303 67 S C 1.164 175.867 174.600 0.172 0.000 1.256 67 S CA -0.296 57.988 58.200 0.141 0.000 1.069 67 S CB 0.018 63.304 63.200 0.143 0.000 0.807 67 S HN 0.348 nan 8.310 nan 0.000 0.500 68 F N 6.662 126.678 119.950 0.111 0.000 2.126 68 F HA -0.065 4.462 4.527 0.000 0.000 0.299 68 F C 1.395 177.304 175.800 0.181 0.000 1.096 68 F CA 1.756 59.827 58.000 0.118 0.000 1.255 68 F CB -0.641 38.413 39.000 0.089 0.000 0.997 68 F HN 0.784 nan 8.300 nan 0.000 0.479 69 F N 0.443 120.233 119.950 -0.268 0.000 2.134 69 F HA -0.167 4.360 4.527 0.000 0.000 0.299 69 F C 2.102 177.813 175.800 -0.148 0.000 1.097 69 F CA 1.813 59.631 58.000 -0.304 0.000 1.264 69 F CB -0.821 38.127 39.000 -0.087 0.000 1.001 69 F HN -0.119 nan 8.300 nan 0.000 0.479 70 V N 0.543 120.396 119.914 -0.101 0.000 2.307 70 V HA -0.305 3.815 4.120 0.000 0.000 0.245 70 V C 2.357 178.375 176.094 -0.126 0.000 1.045 70 V CA 2.198 64.431 62.300 -0.111 0.000 1.024 70 V CB -0.675 31.163 31.823 0.024 0.000 0.651 70 V HN 0.246 nan 8.190 nan 0.000 0.449 71 K N -0.766 119.580 120.400 -0.090 0.000 2.160 71 K HA -0.242 4.078 4.320 0.000 0.000 0.206 71 K C 1.995 178.562 176.600 -0.055 0.000 1.047 71 K CA 2.042 58.304 56.287 -0.042 0.000 0.930 71 K CB -0.353 32.163 32.500 0.027 0.000 0.720 71 K HN 0.486 nan 8.250 nan 0.000 0.450 72 F N 1.358 121.096 119.950 -0.353 0.000 2.074 72 F HA -0.117 4.410 4.527 0.000 0.000 0.293 72 F C 1.943 177.682 175.800 -0.103 0.000 1.116 72 F CA 1.237 59.074 58.000 -0.271 0.000 1.212 72 F CB -0.227 38.454 39.000 -0.531 0.000 0.998 72 F HN -0.150 nan 8.300 nan 0.000 0.471 73 I N -0.052 120.411 120.570 -0.178 0.000 2.194 73 I HA -0.365 3.805 4.170 0.000 0.000 0.246 73 I C 2.430 178.425 176.117 -0.203 0.000 1.093 73 I CA 1.687 62.853 61.300 -0.223 0.000 1.355 73 I CB -0.419 37.427 38.000 -0.256 0.000 1.046 73 I HN 0.331 nan 8.210 nan 0.000 0.413 74 M N 0.084 119.604 119.600 -0.134 0.000 2.117 74 M HA -0.261 4.219 4.480 0.000 0.000 0.262 74 M C 1.977 178.228 176.300 -0.082 0.000 1.065 74 M CA 1.893 57.142 55.300 -0.085 0.000 1.114 74 M CB -0.765 31.814 32.600 -0.034 0.000 1.361 74 M HN 0.405 nan 8.290 nan 0.000 0.408 75 W N 0.160 121.305 121.300 -0.259 0.000 2.381 75 W HA 0.078 4.738 4.660 0.000 0.000 0.301 75 W C 1.963 178.307 176.519 -0.292 0.000 1.205 75 W CA 2.081 59.278 57.345 -0.248 0.000 1.285 75 W CB -1.039 28.268 29.460 -0.253 0.000 1.133 75 W HN 0.259 nan 8.180 nan 0.000 0.521 76 G N 1.464 109.914 108.800 -0.584 0.000 2.545 76 G HA2 -0.357 3.603 3.960 0.000 0.000 0.217 76 G HA3 -0.357 3.603 3.960 0.000 0.000 0.217 76 G C 1.565 176.145 174.900 -0.533 0.000 1.218 76 G CA 1.937 46.579 45.100 -0.764 0.000 0.787 76 G HN 0.369 nan 8.290 nan 0.000 0.571 77 I N 0.408 120.774 120.570 -0.340 0.000 2.121 77 I HA -0.288 3.882 4.170 0.000 0.000 0.243 77 I C 2.817 178.787 176.117 -0.246 0.000 1.047 77 I CA 1.345 62.500 61.300 -0.241 0.000 1.308 77 I CB -0.243 37.658 38.000 -0.165 0.000 1.015 77 I HN 0.160 nan 8.210 nan 0.000 0.410 78 L N -0.526 120.536 121.223 -0.268 0.000 2.217 78 L HA -0.156 4.184 4.340 0.000 0.000 0.211 78 L C 2.520 179.221 176.870 -0.282 0.000 1.107 78 L CA 1.161 55.870 54.840 -0.218 0.000 0.783 78 L CB -0.694 41.273 42.059 -0.152 0.000 0.919 78 L HN 0.275 nan 8.230 nan 0.000 0.442 79 T N -0.013 114.229 114.554 -0.519 0.000 2.674 79 T HA -0.175 4.175 4.350 0.000 0.000 0.265 79 T C 2.074 176.616 174.700 -0.263 0.000 1.039 79 T CA 1.391 63.181 62.100 -0.516 0.000 1.150 79 T CB -0.253 68.015 68.868 -1.000 0.000 0.864 79 T HN 0.433 nan 8.240 nan 0.000 0.427 80 A N 1.340 123.991 122.820 -0.281 0.000 1.883 80 A HA -0.077 4.244 4.320 0.000 0.000 0.217 80 A C 2.283 179.856 177.584 -0.018 0.000 1.186 80 A CA 1.658 53.606 52.037 -0.147 0.000 0.624 80 A CB -0.938 17.952 19.000 -0.185 0.000 0.822 80 A HN 0.424 nan 8.150 nan 0.000 0.444 81 L N -0.342 120.844 121.223 -0.062 0.000 2.046 81 L HA -0.059 4.281 4.340 0.000 0.000 0.208 81 L C 2.672 179.578 176.870 0.059 0.000 1.077 81 L CA 2.280 57.118 54.840 -0.004 0.000 0.747 81 L CB -0.705 41.328 42.059 -0.043 0.000 0.896 81 L HN 0.341 nan 8.230 nan 0.000 0.432 82 A N -1.346 121.483 122.820 0.016 0.000 1.908 82 A HA -0.292 4.028 4.320 0.000 0.000 0.218 82 A C 2.269 179.905 177.584 0.087 0.000 1.181 82 A CA 1.948 54.005 52.037 0.034 0.000 0.627 82 A CB -1.212 17.786 19.000 -0.002 0.000 0.818 82 A HN 0.667 nan 8.150 nan 0.000 0.445 83 Y N -0.455 119.848 120.300 0.006 0.000 2.070 83 Y HA -0.301 4.249 4.550 0.000 0.000 0.279 83 Y C 2.434 178.410 175.900 0.127 0.000 1.134 83 Y CA 2.543 60.679 58.100 0.060 0.000 1.113 83 Y CB -0.767 37.709 38.460 0.028 0.000 0.981 83 Y HN 0.552 nan 8.280 nan 0.000 0.487 84 H N -0.680 118.549 119.070 0.266 0.000 2.437 84 H HA -0.212 4.344 4.556 0.000 0.000 0.296 84 H C 1.951 177.356 175.328 0.128 0.000 1.121 84 H CA 2.432 58.570 56.048 0.150 0.000 1.255 84 H CB -0.341 29.413 29.762 -0.014 0.000 1.366 84 H HN 0.290 nan 8.280 nan 0.000 0.512 85 V N -0.971 119.031 119.914 0.146 0.000 2.323 85 V HA -0.193 3.927 4.120 0.000 0.000 0.244 85 V C 2.476 178.561 176.094 -0.016 0.000 1.041 85 V CA 1.390 63.732 62.300 0.071 0.000 1.025 85 V CB -0.382 31.482 31.823 0.070 0.000 0.656 85 V HN 0.320 nan 8.190 nan 0.000 0.451 86 V N -0.095 119.785 119.914 -0.057 0.000 2.295 86 V HA -0.190 3.930 4.120 0.000 0.000 0.246 86 V C 2.344 178.339 176.094 -0.165 0.000 1.049 86 V CA 1.853 64.091 62.300 -0.103 0.000 1.024 86 V CB -0.403 31.357 31.823 -0.106 0.000 0.648 86 V HN 0.419 nan 8.190 nan 0.000 0.447 87 V N 0.765 120.522 119.914 -0.262 0.000 3.041 87 V HA -0.009 4.111 4.120 0.000 0.000 0.260 87 V C 2.429 178.360 176.094 -0.271 0.000 1.105 87 V CA 1.625 63.748 62.300 -0.295 0.000 1.125 87 V CB -0.803 30.735 31.823 -0.475 0.000 0.730 87 V HN 0.597 nan 8.190 nan 0.000 0.479 88 G N -0.176 108.516 108.800 -0.181 0.000 2.408 88 G HA2 -0.093 3.867 3.960 0.000 0.000 0.215 88 G HA3 -0.093 3.867 3.960 0.000 0.000 0.215 88 G C 1.542 176.365 174.900 -0.128 0.000 1.156 88 G CA 0.380 45.365 45.100 -0.192 0.000 0.793 88 G HN 0.459 nan 8.290 nan 0.000 0.535 89 I N 0.370 120.885 120.570 -0.092 0.000 2.226 89 I HA -0.146 4.024 4.170 0.000 0.000 0.245 89 I C 2.814 178.881 176.117 -0.084 0.000 1.100 89 I CA 1.126 62.384 61.300 -0.071 0.000 1.374 89 I CB -0.186 37.788 38.000 -0.044 0.000 1.057 89 I HN 0.149 nan 8.210 nan 0.000 0.413 90 R N 0.326 120.762 120.500 -0.106 0.000 2.097 90 R HA -0.289 4.051 4.340 0.000 0.000 0.236 90 R C 2.634 178.864 176.300 -0.117 0.000 1.135 90 R CA 2.037 58.066 56.100 -0.117 0.000 0.934 90 R CB -0.643 29.561 30.300 -0.160 0.000 0.846 90 R HN 0.354 nan 8.270 nan 0.000 0.431 91 H N 0.557 119.485 119.070 -0.236 0.000 2.289 91 H HA -0.180 4.376 4.556 0.000 0.000 0.294 91 H C 2.140 177.304 175.328 -0.273 0.000 1.095 91 H CA 2.543 58.440 56.048 -0.252 0.000 1.256 91 H CB -0.300 29.268 29.762 -0.323 0.000 1.359 91 H HN 0.310 nan 8.280 nan 0.000 0.487 92 M N -0.643 118.881 119.600 -0.127 0.000 2.159 92 M HA -0.186 4.294 4.480 0.000 0.000 0.263 92 M C 2.682 178.675 176.300 -0.511 0.000 1.063 92 M CA 1.310 56.377 55.300 -0.389 0.000 1.110 92 M CB -0.136 32.260 32.600 -0.340 0.000 1.374 92 M HN 0.261 nan 8.290 nan 0.000 0.411 93 M N -0.673 118.808 119.600 -0.198 0.000 2.117 93 M HA -0.231 4.249 4.480 0.000 0.000 0.262 93 M C 2.248 178.502 176.300 -0.078 0.000 1.065 93 M CA 1.631 56.919 55.300 -0.019 0.000 1.114 93 M CB -0.356 32.287 32.600 0.071 0.000 1.361 93 M HN 0.313 nan 8.290 nan 0.000 0.408 94 M N 0.082 119.609 119.600 -0.121 0.000 2.080 94 M HA -0.243 4.237 4.480 0.000 0.000 0.260 94 M C 1.437 177.660 176.300 -0.127 0.000 1.068 94 M CA 1.525 56.756 55.300 -0.116 0.000 1.109 94 M CB -0.678 31.831 32.600 -0.152 0.000 1.342 94 M HN 0.175 nan 8.290 nan 0.000 0.405 95 D N -0.084 120.199 120.400 -0.195 0.000 2.221 95 D HA -0.121 4.519 4.640 0.000 0.000 0.204 95 D C 1.205 177.487 176.300 -0.030 0.000 0.982 95 D CA 1.278 55.176 54.000 -0.170 0.000 0.857 95 D CB -0.121 40.511 40.800 -0.279 0.000 0.934 95 D HN 0.307 nan 8.370 nan 0.000 0.475 96 F N -0.779 119.080 119.950 -0.151 0.000 2.641 96 F HA 0.365 4.892 4.527 0.000 0.000 0.302 96 F C 1.947 177.448 175.800 -0.498 0.000 1.098 96 F CA -0.309 57.499 58.000 -0.319 0.000 1.318 96 F CB 0.036 38.801 39.000 -0.392 0.000 1.035 96 F HN -0.012 nan 8.300 nan 0.000 0.551 97 G N -0.608 108.097 108.800 -0.159 0.000 2.179 97 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 97 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 97 G C 0.939 175.776 174.900 -0.105 0.000 0.977 97 G CA 0.404 45.416 45.100 -0.146 0.000 0.641 97 G HN 0.339 nan 8.290 nan 0.000 0.533 98 Y N 0.006 120.339 120.300 0.055 0.000 2.509 98 Y HA 0.405 4.955 4.550 0.000 0.000 0.293 98 Y C 1.809 177.705 175.900 -0.006 0.000 1.133 98 Y CA 0.583 58.700 58.100 0.029 0.000 1.283 98 Y CB 0.076 38.559 38.460 0.040 0.000 1.001 98 Y HN 0.306 nan 8.280 nan 0.000 0.555 99 L N -0.041 121.239 121.223 0.094 0.000 2.354 99 L HA 0.335 4.675 4.340 0.000 0.000 0.269 99 L C 0.089 176.958 176.870 -0.003 0.000 1.005 99 L CA -0.980 53.876 54.840 0.027 0.000 0.819 99 L CB 2.269 44.319 42.059 -0.015 0.000 1.311 99 L HN -0.070 nan 8.230 nan 0.000 0.423 100 E N 0.887 121.083 120.200 -0.008 0.000 2.408 100 E HA 0.023 4.373 4.350 0.000 0.000 0.259 100 E C -0.282 176.303 176.600 -0.025 0.000 1.110 100 E CA 0.055 56.447 56.400 -0.013 0.000 0.929 100 E CB 0.850 30.545 29.700 -0.009 0.000 0.971 100 E HN 0.507 nan 8.360 nan 0.000 0.438 101 E N 0.675 120.865 120.200 -0.017 0.000 2.496 101 E HA 0.026 4.376 4.350 0.000 0.000 0.200 101 E C -0.263 176.344 176.600 0.012 0.000 1.016 101 E CA -0.149 56.242 56.400 -0.016 0.000 0.962 101 E CB 0.494 30.181 29.700 -0.021 0.000 1.071 101 E HN 0.457 nan 8.360 nan 0.000 0.457 102 T N -2.434 112.132 114.554 0.019 0.000 2.849 102 T HA 0.086 4.436 4.350 0.000 0.000 0.284 102 T C 0.807 175.570 174.700 0.105 0.000 1.004 102 T CA -0.722 61.411 62.100 0.055 0.000 1.021 102 T CB 0.921 69.812 68.868 0.038 0.000 1.013 102 T HN -0.021 nan 8.240 nan 0.000 0.527 103 F N 1.255 121.187 119.950 -0.031 0.000 2.186 103 F HA 0.031 4.558 4.527 0.000 0.000 0.299 103 F C 2.211 177.992 175.800 -0.032 0.000 1.090 103 F CA 1.387 59.369 58.000 -0.031 0.000 1.307 103 F CB -0.552 38.435 39.000 -0.022 0.000 1.019 103 F HN 0.609 nan 8.300 nan 0.000 0.489 104 E N 0.451 120.596 120.200 -0.092 0.000 2.051 104 E HA -0.142 4.208 4.350 0.000 0.000 0.192 104 E C 2.367 178.866 176.600 -0.167 0.000 0.991 104 E CA 1.286 57.575 56.400 -0.185 0.000 0.799 104 E CB -0.969 28.684 29.700 -0.078 0.000 0.748 104 E HN 0.408 nan 8.360 nan 0.000 0.449 105 A N 0.728 123.490 122.820 -0.097 0.000 2.168 105 A HA 0.043 4.363 4.320 0.000 0.000 0.215 105 A C 2.242 179.757 177.584 -0.115 0.000 1.152 105 A CA 1.442 53.426 52.037 -0.089 0.000 0.716 105 A CB -0.576 18.394 19.000 -0.051 0.000 0.794 105 A HN 0.295 nan 8.150 nan 0.000 0.465 106 G N -0.087 108.633 108.800 -0.133 0.000 2.439 106 G HA2 -0.120 3.840 3.960 0.000 0.000 0.212 106 G HA3 -0.120 3.840 3.960 0.000 0.000 0.212 106 G C 1.602 176.376 174.900 -0.210 0.000 1.199 106 G CA 0.729 45.746 45.100 -0.139 0.000 0.807 106 G HN 0.488 nan 8.290 nan 0.000 0.537 107 K N 0.049 120.257 120.400 -0.321 0.000 2.044 107 K HA -0.148 4.172 4.320 0.000 0.000 0.210 107 K C 2.588 179.040 176.600 -0.247 0.000 1.049 107 K CA 1.377 57.473 56.287 -0.318 0.000 0.927 107 K CB -0.164 32.085 32.500 -0.419 0.000 0.713 107 K HN 0.130 nan 8.250 nan 0.000 0.443 108 R N 0.825 121.198 120.500 -0.211 0.000 2.070 108 R HA -0.139 4.201 4.340 0.000 0.000 0.233 108 R C 2.562 178.758 176.300 -0.173 0.000 1.137 108 R CA 2.153 58.155 56.100 -0.164 0.000 0.945 108 R CB -0.166 30.058 30.300 -0.126 0.000 0.845 108 R HN 0.292 nan 8.270 nan 0.000 0.430 109 S N -0.142 115.454 115.700 -0.174 0.000 2.402 109 S HA -0.046 4.424 4.470 0.000 0.000 0.229 109 S C 2.128 176.576 174.600 -0.253 0.000 1.021 109 S CA 0.790 58.884 58.200 -0.176 0.000 0.974 109 S CB -0.183 62.929 63.200 -0.147 0.000 0.800 109 S HN 0.427 nan 8.310 nan 0.000 0.484 110 A N 2.616 125.245 122.820 -0.319 0.000 1.883 110 A HA -0.102 4.218 4.320 0.000 0.000 0.217 110 A C 2.271 179.349 177.584 -0.843 0.000 1.186 110 A CA 1.713 53.430 52.037 -0.533 0.000 0.624 110 A CB -0.660 18.058 19.000 -0.470 0.000 0.822 110 A HN 0.586 nan 8.150 nan 0.000 0.444 111 K N -0.497 119.565 120.400 -0.562 0.000 2.002 111 K HA -0.076 4.244 4.320 0.000 0.000 0.209 111 K C 1.790 178.267 176.600 -0.205 0.000 1.048 111 K CA 1.654 57.713 56.287 -0.381 0.000 0.930 111 K CB -0.450 31.952 32.500 -0.162 0.000 0.714 111 K HN 0.520 nan 8.250 nan 0.000 0.438 112 I N 1.114 121.584 120.570 -0.166 0.000 2.315 112 I HA -0.309 3.861 4.170 0.000 0.000 0.251 112 I C 2.194 178.261 176.117 -0.084 0.000 1.125 112 I CA 1.032 62.276 61.300 -0.094 0.000 1.392 112 I CB -0.207 37.739 38.000 -0.091 0.000 1.065 112 I HN 0.082 nan 8.210 nan 0.000 0.424 113 S N 0.168 115.769 115.700 -0.166 0.000 2.387 113 S HA -0.064 4.406 4.470 0.000 0.000 0.226 113 S C 1.778 176.429 174.600 0.085 0.000 1.026 113 S CA 1.030 59.158 58.200 -0.120 0.000 0.972 113 S CB -0.191 62.870 63.200 -0.231 0.000 0.814 113 S HN 0.276 nan 8.310 nan 0.000 0.477 114 F N 1.466 121.420 119.950 0.006 0.000 2.146 114 F HA -0.019 4.508 4.527 0.000 0.000 0.298 114 F C 2.394 178.226 175.800 0.053 0.000 1.096 114 F CA -0.190 57.851 58.000 0.068 0.000 1.275 114 F CB -1.516 37.533 39.000 0.082 0.000 1.008 114 F HN 0.004 nan 8.300 nan 0.000 0.480 115 V N 0.750 120.795 119.914 0.219 0.000 2.233 115 V HA -0.305 3.815 4.120 0.000 0.000 0.247 115 V C 2.483 178.635 176.094 0.096 0.000 1.050 115 V CA 1.929 64.306 62.300 0.127 0.000 1.010 115 V CB -0.766 31.102 31.823 0.074 0.000 0.637 115 V HN 0.224 nan 8.190 nan 0.000 0.444 116 I N -0.033 120.575 120.570 0.063 0.000 2.315 116 I HA -0.274 3.896 4.170 0.000 0.000 0.251 116 I C 2.463 178.615 176.117 0.060 0.000 1.125 116 I CA 1.846 63.171 61.300 0.042 0.000 1.392 116 I CB -0.622 37.383 38.000 0.007 0.000 1.065 116 I HN 0.364 nan 8.210 nan 0.000 0.424 117 T N 0.165 114.775 114.554 0.094 0.000 2.770 117 T HA -0.101 4.249 4.350 0.000 0.000 0.263 117 T C 2.052 176.819 174.700 0.111 0.000 1.039 117 T CA 1.164 63.331 62.100 0.112 0.000 1.142 117 T CB -0.245 68.741 68.868 0.196 0.000 0.868 117 T HN 0.088 nan 8.240 nan 0.000 0.435 118 V N 1.468 121.460 119.914 0.129 0.000 2.282 118 V HA -0.181 3.939 4.120 0.000 0.000 0.249 118 V C 2.668 178.830 176.094 0.113 0.000 1.057 118 V CA 1.456 63.831 62.300 0.125 0.000 1.032 118 V CB -0.748 31.148 31.823 0.121 0.000 0.645 118 V HN 0.305 nan 8.190 nan 0.000 0.447 119 V N -0.323 119.646 119.914 0.091 0.000 2.287 119 V HA -0.293 3.827 4.120 0.000 0.000 0.248 119 V C 2.271 178.410 176.094 0.075 0.000 1.053 119 V CA 2.220 64.564 62.300 0.075 0.000 1.027 119 V CB -0.529 31.327 31.823 0.056 0.000 0.646 119 V HN 0.462 nan 8.190 nan 0.000 0.447 120 L N -0.410 120.854 121.223 0.067 0.000 2.141 120 L HA -0.126 4.214 4.340 0.000 0.000 0.209 120 L C 2.656 179.568 176.870 0.070 0.000 1.094 120 L CA 1.597 56.470 54.840 0.056 0.000 0.763 120 L CB -0.560 41.521 42.059 0.037 0.000 0.908 120 L HN 0.377 nan 8.230 nan 0.000 0.437 121 S N 0.069 115.824 115.700 0.092 0.000 2.383 121 S HA -0.092 4.378 4.470 0.000 0.000 0.227 121 S C 1.978 176.781 174.600 0.339 0.000 1.026 121 S CA 0.911 59.198 58.200 0.145 0.000 0.981 121 S CB -0.055 63.237 63.200 0.152 0.000 0.818 121 S HN 0.283 nan 8.310 nan 0.000 0.472 122 L N 0.745 122.108 121.223 0.234 0.000 2.027 122 L HA -0.053 4.287 4.340 0.000 0.000 0.206 122 L C 2.425 179.383 176.870 0.148 0.000 1.074 122 L CA 1.133 56.083 54.840 0.184 0.000 0.745 122 L CB -0.576 41.552 42.059 0.114 0.000 0.898 122 L HN 0.314 nan 8.230 nan 0.000 0.433 123 L N -0.279 121.012 121.223 0.114 0.000 2.127 123 L HA -0.205 4.135 4.340 0.000 0.000 0.211 123 L C 2.776 179.706 176.870 0.099 0.000 1.089 123 L CA 1.065 55.957 54.840 0.086 0.000 0.757 123 L CB -0.596 41.501 42.059 0.062 0.000 0.899 123 L HN 0.253 nan 8.230 nan 0.000 0.434 124 A N -0.113 122.784 122.820 0.129 0.000 1.969 124 A HA -0.064 4.256 4.320 0.000 0.000 0.218 124 A C 2.397 180.125 177.584 0.240 0.000 1.169 124 A CA 1.442 53.565 52.037 0.143 0.000 0.635 124 A CB -1.037 18.010 19.000 0.078 0.000 0.810 124 A HN 0.427 nan 8.150 nan 0.000 0.445 125 G N -0.480 108.508 108.800 0.315 0.000 2.402 125 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 125 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 125 G C 1.514 176.467 174.900 0.088 0.000 1.162 125 G CA 1.153 46.359 45.100 0.178 0.000 0.777 125 G HN 0.278 nan 8.290 nan 0.000 0.539 126 V N 0.768 120.730 119.914 0.081 0.000 2.287 126 V HA -0.146 3.974 4.120 0.000 0.000 0.248 126 V C 2.731 178.858 176.094 0.056 0.000 1.053 126 V CA 1.734 64.068 62.300 0.056 0.000 1.027 126 V CB -0.402 31.452 31.823 0.051 0.000 0.646 126 V HN 0.375 nan 8.190 nan 0.000 0.447 127 L N -0.881 120.381 121.223 0.065 0.000 2.353 127 L HA -0.051 4.289 4.340 0.000 0.000 0.220 127 L C 0.756 177.659 176.870 0.055 0.000 1.133 127 L CA 0.881 55.755 54.840 0.056 0.000 0.798 127 L CB 0.191 42.282 42.059 0.054 0.000 0.922 127 L HN 0.148 nan 8.230 nan 0.000 0.445 128 V N 0.000 119.956 119.914 0.070 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.340 62.300 0.066 0.000 1.235 128 V CB 0.000 31.876 31.823 0.089 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556