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_K 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 0.000 176.001 176.000 0.002 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 2.437 122.938 120.500 0.002 0.000 2.582 9 R HA 0.478 4.818 4.340 -0.000 0.000 0.271 9 R C -1.850 174.452 176.300 0.003 0.000 1.078 9 R CA -0.952 55.150 56.100 0.002 0.000 1.127 9 R CB 0.302 30.603 30.300 0.002 0.000 1.038 9 R HN 0.458 nan 8.270 nan 0.000 0.500 10 P HA 0.239 nan 4.420 nan 0.000 0.281 10 P C -1.162 176.141 177.300 0.005 0.000 1.264 10 P CA -0.539 62.564 63.100 0.005 0.000 0.824 10 P CB 1.273 32.976 31.700 0.004 0.000 1.092 11 V N -1.552 118.366 119.914 0.007 0.000 2.962 11 V HA 0.566 4.686 4.120 -0.000 0.000 0.313 11 V C -0.594 175.505 176.094 0.009 0.000 1.099 11 V CA -1.044 61.260 62.300 0.007 0.000 0.971 11 V CB 1.870 33.699 31.823 0.008 0.000 1.028 11 V HN 0.563 nan 8.190 nan 0.000 0.430 12 N N 3.305 122.009 118.700 0.007 0.000 2.482 12 N HA 0.349 5.088 4.740 -0.000 0.000 0.242 12 N C -0.397 175.122 175.510 0.014 0.000 1.100 12 N CA -0.292 52.763 53.050 0.008 0.000 0.946 12 N CB 0.817 39.304 38.487 0.000 0.000 1.227 12 N HN 0.738 nan 8.380 nan 0.000 0.508 13 L N 2.106 123.343 121.223 0.024 0.000 3.298 13 L HA 0.312 4.652 4.340 -0.000 0.000 0.296 13 L C -0.181 176.720 176.870 0.052 0.000 1.237 13 L CA -0.150 54.713 54.840 0.038 0.000 1.038 13 L CB -0.226 41.855 42.059 0.036 0.000 1.423 13 L HN 0.442 nan 8.230 nan 0.000 0.605 14 D N 0.789 121.215 120.400 0.044 0.000 2.383 14 D HA -0.045 4.595 4.640 -0.000 0.000 0.275 14 D C 1.402 177.751 176.300 0.082 0.000 1.344 14 D CA 0.416 54.447 54.000 0.051 0.000 0.984 14 D CB 0.572 41.394 40.800 0.037 0.000 1.104 14 D HN 0.237 nan 8.370 nan 0.000 0.524 15 L N 2.968 124.259 121.223 0.113 0.000 2.456 15 L HA -0.158 4.182 4.340 -0.000 0.000 0.224 15 L C 2.201 179.210 176.870 0.231 0.000 1.148 15 L CA 0.700 55.666 54.840 0.209 0.000 0.825 15 L CB -0.204 41.958 42.059 0.171 0.000 0.937 15 L HN 0.431 nan 8.230 nan 0.000 0.450 16 Q N -0.598 119.281 119.800 0.132 0.000 2.331 16 Q HA -0.079 4.260 4.340 -0.000 0.000 0.203 16 Q C 1.831 177.886 176.000 0.091 0.000 0.944 16 Q CA 1.548 57.418 55.803 0.112 0.000 0.892 16 Q CB -0.000 28.779 28.738 0.069 0.000 0.983 16 Q HN 0.565 nan 8.270 nan 0.000 0.482 17 T N -1.941 112.653 114.554 0.067 0.000 3.188 17 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 17 T C 0.479 175.174 174.700 -0.008 0.000 1.077 17 T CA -0.071 62.045 62.100 0.028 0.000 0.967 17 T CB -0.119 68.758 68.868 0.016 0.000 1.006 17 T HN -0.007 nan 8.240 nan 0.000 0.552 18 I N 1.852 122.415 120.570 -0.012 0.000 2.466 18 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 18 I C -0.206 175.748 176.117 -0.273 0.000 1.026 18 I CA -1.310 59.874 61.300 -0.193 0.000 1.078 18 I CB 1.835 39.642 38.000 -0.322 0.000 1.249 18 I HN -0.104 nan 8.210 nan 0.000 0.429 19 R N 4.747 125.088 120.500 -0.265 0.000 2.590 19 R HA 0.392 4.732 4.340 -0.000 0.000 0.274 19 R C -1.253 174.814 176.300 -0.388 0.000 1.061 19 R CA 0.096 56.096 56.100 -0.166 0.000 1.081 19 R CB 0.228 30.479 30.300 -0.081 0.000 0.984 19 R HN 0.335 nan 8.270 nan 0.000 0.448 20 F N 3.264 123.243 119.950 0.049 0.000 2.507 20 F HA 0.342 4.869 4.527 -0.000 0.000 0.328 20 F C -1.360 174.493 175.800 0.089 0.000 1.136 20 F CA -1.924 56.113 58.000 0.062 0.000 0.930 20 F CB 1.503 40.539 39.000 0.061 0.000 1.166 20 F HN 0.382 nan 8.300 nan 0.000 0.436 21 P HA 0.217 nan 4.420 nan 0.000 0.274 21 P C 1.050 178.501 177.300 0.251 0.000 1.260 21 P CA -0.302 62.953 63.100 0.259 0.000 0.793 21 P CB 1.416 33.319 31.700 0.337 0.000 1.048 22 I N 0.348 121.037 120.570 0.200 0.000 2.361 22 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 22 I C 2.073 178.290 176.117 0.166 0.000 1.133 22 I CA 2.025 63.433 61.300 0.180 0.000 1.413 22 I CB -0.301 37.761 38.000 0.104 0.000 1.073 22 I HN 0.495 nan 8.210 nan 0.000 0.424 23 T N -1.343 113.296 114.554 0.141 0.000 2.867 23 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 23 T C 1.900 176.690 174.700 0.150 0.000 1.057 23 T CA 0.838 63.005 62.100 0.111 0.000 1.136 23 T CB -0.575 68.370 68.868 0.128 0.000 0.874 23 T HN 0.349 nan 8.240 nan 0.000 0.466 24 A N 1.993 124.933 122.820 0.199 0.000 1.897 24 A HA 0.138 4.458 4.320 -0.000 0.000 0.215 24 A C 2.363 180.040 177.584 0.156 0.000 1.181 24 A CA 1.015 53.174 52.037 0.204 0.000 0.620 24 A CB -0.596 18.600 19.000 0.326 0.000 0.821 24 A HN 0.438 nan 8.150 nan 0.000 0.443 25 I N 0.381 121.055 120.570 0.174 0.000 2.127 25 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 25 I C 2.964 179.220 176.117 0.232 0.000 1.075 25 I CA 1.587 62.974 61.300 0.145 0.000 1.334 25 I CB -1.746 36.362 38.000 0.181 0.000 1.040 25 I HN 0.358 nan 8.210 nan 0.000 0.405 26 A N -0.016 123.014 122.820 0.351 0.000 1.917 26 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 26 A C 2.655 180.458 177.584 0.364 0.000 1.182 26 A CA 2.401 54.718 52.037 0.467 0.000 0.633 26 A CB -0.863 18.297 19.000 0.266 0.000 0.819 26 A HN 0.432 nan 8.150 nan 0.000 0.448 27 S N -0.921 114.913 115.700 0.224 0.000 2.345 27 S HA -0.113 4.356 4.470 -0.000 0.000 0.219 27 S C 1.878 176.603 174.600 0.208 0.000 1.031 27 S CA 1.257 59.575 58.200 0.196 0.000 0.984 27 S CB -0.391 62.884 63.200 0.125 0.000 0.874 27 S HN 0.511 nan 8.310 nan 0.000 0.451 28 I N 1.727 122.373 120.570 0.127 0.000 2.335 28 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 28 I C 1.776 177.931 176.117 0.063 0.000 1.129 28 I CA 1.328 62.664 61.300 0.061 0.000 1.402 28 I CB -0.249 37.725 38.000 -0.044 0.000 1.069 28 I HN 0.325 nan 8.210 nan 0.000 0.424 29 L N -0.859 120.417 121.223 0.088 0.000 2.217 29 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 29 L C 2.455 179.406 176.870 0.135 0.000 1.107 29 L CA 1.213 56.029 54.840 -0.039 0.000 0.783 29 L CB -0.781 41.104 42.059 -0.291 0.000 0.919 29 L HN 0.354 nan 8.230 nan 0.000 0.442 30 H N 0.322 119.594 119.070 0.337 0.000 2.389 30 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 30 H C 2.427 177.910 175.328 0.260 0.000 1.081 30 H CA 1.750 58.027 56.048 0.382 0.000 1.345 30 H CB 0.183 30.088 29.762 0.240 0.000 1.393 30 H HN 0.092 nan 8.280 nan 0.000 0.520 31 R N -0.233 120.397 120.500 0.217 0.000 2.066 31 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 31 R C 1.981 178.307 176.300 0.043 0.000 1.131 31 R CA 1.604 57.776 56.100 0.120 0.000 0.955 31 R CB -0.381 29.982 30.300 0.105 0.000 0.851 31 R HN 0.234 nan 8.270 nan 0.000 0.432 32 V N 1.170 121.094 119.914 0.017 0.000 2.261 32 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 32 V C 2.506 178.573 176.094 -0.045 0.000 1.047 32 V CA 2.107 64.390 62.300 -0.029 0.000 1.015 32 V CB -0.684 31.100 31.823 -0.064 0.000 0.642 32 V HN 0.676 nan 8.190 nan 0.000 0.446 33 S N 1.091 116.765 115.700 -0.044 0.000 2.392 33 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 33 S C 2.063 176.602 174.600 -0.102 0.000 1.041 33 S CA 1.856 60.033 58.200 -0.038 0.000 1.026 33 S CB -1.128 62.134 63.200 0.103 0.000 0.845 33 S HN 0.595 nan 8.310 nan 0.000 0.465 34 G N 1.219 109.963 108.800 -0.094 0.000 2.421 34 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 34 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 34 G C 1.478 176.290 174.900 -0.147 0.000 1.171 34 G CA 1.035 45.950 45.100 -0.308 0.000 0.775 34 G HN 0.521 nan 8.290 nan 0.000 0.543 35 V N 1.067 120.951 119.914 -0.049 0.000 2.343 35 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 35 V C 2.762 178.890 176.094 0.056 0.000 1.051 35 V CA 1.449 63.764 62.300 0.025 0.000 1.036 35 V CB -0.419 31.413 31.823 0.015 0.000 0.654 35 V HN 0.373 nan 8.190 nan 0.000 0.451 36 I N 0.124 120.679 120.570 -0.024 0.000 2.127 36 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 36 I C 2.581 178.657 176.117 -0.069 0.000 1.075 36 I CA 2.061 63.328 61.300 -0.054 0.000 1.334 36 I CB -0.643 37.301 38.000 -0.092 0.000 1.040 36 I HN 0.270 nan 8.210 nan 0.000 0.405 37 T N 0.950 115.439 114.554 -0.107 0.000 2.849 37 T HA -0.217 4.132 4.350 -0.000 0.000 0.270 37 T C 1.559 176.223 174.700 -0.060 0.000 1.066 37 T CA 1.329 63.354 62.100 -0.126 0.000 1.130 37 T CB -0.415 68.317 68.868 -0.227 0.000 0.864 37 T HN 0.315 nan 8.240 nan 0.000 0.481 38 F N 2.202 122.064 119.950 -0.147 0.000 2.051 38 F HA -0.132 4.395 4.527 -0.000 0.000 0.296 38 F C 2.162 177.918 175.800 -0.074 0.000 1.122 38 F CA 0.960 58.899 58.000 -0.102 0.000 1.201 38 F CB -0.847 38.099 39.000 -0.090 0.000 0.978 38 F HN -0.042 nan 8.300 nan 0.000 0.472 39 V N 1.148 120.799 119.914 -0.439 0.000 2.407 39 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 39 V C 2.854 178.774 176.094 -0.289 0.000 1.055 39 V CA 1.697 63.722 62.300 -0.458 0.000 1.049 39 V CB -1.936 29.750 31.823 -0.228 0.000 0.662 39 V HN 0.543 nan 8.190 nan 0.000 0.455 40 A N 0.074 122.780 122.820 -0.190 0.000 1.908 40 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 40 A C 2.426 179.944 177.584 -0.109 0.000 1.181 40 A CA 2.236 54.195 52.037 -0.130 0.000 0.627 40 A CB -0.788 18.145 19.000 -0.112 0.000 0.818 40 A HN 0.350 nan 8.150 nan 0.000 0.445 41 V N -0.123 119.716 119.914 -0.125 0.000 2.332 41 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 41 V C 2.797 178.848 176.094 -0.072 0.000 1.055 41 V CA 2.050 64.301 62.300 -0.082 0.000 1.038 41 V CB -1.450 30.335 31.823 -0.063 0.000 0.651 41 V HN 0.638 nan 8.190 nan 0.000 0.450 42 G N -0.327 108.390 108.800 -0.139 0.000 2.421 42 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 42 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 42 G C 1.585 176.485 174.900 0.001 0.000 1.171 42 G CA 1.048 46.091 45.100 -0.095 0.000 0.775 42 G HN 0.480 nan 8.290 nan 0.000 0.543 43 I N 0.440 120.994 120.570 -0.026 0.000 2.142 43 I HA -0.141 4.029 4.170 -0.000 0.000 0.240 43 I C 2.705 178.924 176.117 0.170 0.000 1.078 43 I CA 0.812 62.156 61.300 0.072 0.000 1.343 43 I CB -0.205 37.793 38.000 -0.002 0.000 1.046 43 I HN 0.112 nan 8.210 nan 0.000 0.405 44 L N 0.021 121.283 121.223 0.065 0.000 2.131 44 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 44 L C 2.500 179.403 176.870 0.054 0.000 1.092 44 L CA 1.167 56.036 54.840 0.049 0.000 0.759 44 L CB -0.457 41.604 42.059 0.004 0.000 0.903 44 L HN 0.339 nan 8.230 nan 0.000 0.435 45 L N -1.426 119.838 121.223 0.068 0.000 2.044 45 L HA -0.213 4.127 4.340 -0.000 0.000 0.205 45 L C 2.467 179.394 176.870 0.095 0.000 1.075 45 L CA 1.314 56.191 54.840 0.062 0.000 0.747 45 L CB -0.440 41.651 42.059 0.053 0.000 0.903 45 L HN 0.404 nan 8.230 nan 0.000 0.435 46 W N 0.632 121.911 121.300 -0.036 0.000 2.338 46 W HA -0.280 4.380 4.660 -0.000 0.000 0.304 46 W C 2.222 178.728 176.519 -0.021 0.000 1.212 46 W CA 1.629 58.958 57.345 -0.028 0.000 1.264 46 W CB -0.228 29.211 29.460 -0.035 0.000 1.142 46 W HN 0.050 nan 8.180 nan 0.000 0.512 47 L N 0.320 121.463 121.223 -0.133 0.000 2.056 47 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 47 L C 2.436 179.160 176.870 -0.243 0.000 1.078 47 L CA 1.772 56.413 54.840 -0.332 0.000 0.749 47 L CB -1.003 41.003 42.059 -0.087 0.000 0.901 47 L HN 0.160 nan 8.230 nan 0.000 0.433 48 L N -0.501 120.653 121.223 -0.116 0.000 2.056 48 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 48 L C 2.323 179.139 176.870 -0.091 0.000 1.078 48 L CA 1.992 56.788 54.840 -0.073 0.000 0.749 48 L CB -1.243 40.801 42.059 -0.025 0.000 0.901 48 L HN 0.278 nan 8.230 nan 0.000 0.433 49 G N -1.796 106.936 108.800 -0.113 0.000 2.446 49 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 49 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 49 G C 1.473 176.284 174.900 -0.149 0.000 1.168 49 G CA 1.310 46.347 45.100 -0.105 0.000 0.771 49 G HN 0.409 nan 8.290 nan 0.000 0.551 50 T N 1.176 115.558 114.554 -0.286 0.000 2.652 50 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 50 T C 2.706 177.317 174.700 -0.148 0.000 1.039 50 T CA 2.153 64.084 62.100 -0.281 0.000 1.153 50 T CB -0.488 68.078 68.868 -0.503 0.000 0.863 50 T HN 0.520 nan 8.240 nan 0.000 0.428 51 S N 0.316 115.938 115.700 -0.131 0.000 2.653 51 S HA 0.126 4.596 4.470 -0.000 0.000 0.233 51 S C 1.453 176.121 174.600 0.113 0.000 0.970 51 S CA 0.476 58.675 58.200 -0.002 0.000 0.947 51 S CB -0.464 62.719 63.200 -0.028 0.000 0.771 51 S HN 0.477 nan 8.310 nan 0.000 0.538 52 L N 0.570 121.811 121.223 0.030 0.000 2.993 52 L HA 0.199 4.539 4.340 -0.000 0.000 0.264 52 L C 2.289 179.162 176.870 0.006 0.000 1.154 52 L CA 0.635 55.491 54.840 0.027 0.000 0.972 52 L CB 0.075 42.139 42.059 0.008 0.000 1.373 52 L HN 0.434 nan 8.230 nan 0.000 0.564 53 S N -0.530 115.167 115.700 -0.006 0.000 2.428 53 S HA 0.025 4.495 4.470 -0.000 0.000 0.230 53 S C 0.782 175.381 174.600 -0.002 0.000 1.014 53 S CA 0.469 58.663 58.200 -0.010 0.000 0.957 53 S CB -0.109 63.077 63.200 -0.023 0.000 0.784 53 S HN 0.411 nan 8.310 nan 0.000 0.499 54 S N -0.892 114.813 115.700 0.009 0.000 2.595 54 S HA 0.494 4.964 4.470 -0.000 0.000 0.270 54 S C -3.065 171.554 174.600 0.032 0.000 1.145 54 S CA -1.104 57.102 58.200 0.010 0.000 0.825 54 S CB 0.944 64.148 63.200 0.007 0.000 1.107 54 S HN -0.041 nan 8.310 nan 0.000 0.461 55 P HA -0.059 nan 4.420 nan 0.000 0.218 55 P C 1.217 178.571 177.300 0.089 0.000 1.148 55 P CA 1.215 64.335 63.100 0.032 0.000 0.822 55 P CB 0.144 31.845 31.700 0.001 0.000 0.784 56 E N -0.554 119.680 120.200 0.057 0.000 2.107 56 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 56 E C 2.210 178.838 176.600 0.047 0.000 0.982 56 E CA 1.069 57.499 56.400 0.050 0.000 0.809 56 E CB -0.766 28.950 29.700 0.026 0.000 0.756 56 E HN 0.151 nan 8.360 nan 0.000 0.459 57 G N 0.727 109.550 108.800 0.039 0.000 2.440 57 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 57 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 57 G C 1.359 176.269 174.900 0.017 0.000 1.154 57 G CA 0.744 45.847 45.100 0.005 0.000 0.767 57 G HN 0.370 nan 8.290 nan 0.000 0.552 58 F N 1.422 121.336 119.950 -0.060 0.000 2.102 58 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 58 F C 2.684 178.458 175.800 -0.043 0.000 1.105 58 F CA 2.083 60.051 58.000 -0.054 0.000 1.239 58 F CB -0.093 38.883 39.000 -0.041 0.000 0.991 58 F HN 0.235 nan 8.300 nan 0.000 0.474 59 E N -0.322 119.949 120.200 0.118 0.000 2.110 59 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 59 E C 2.183 178.731 176.600 -0.088 0.000 0.988 59 E CA 1.311 57.717 56.400 0.010 0.000 0.804 59 E CB -0.300 29.450 29.700 0.084 0.000 0.745 59 E HN 0.594 nan 8.360 nan 0.000 0.458 60 Q N 0.076 119.833 119.800 -0.072 0.000 2.119 60 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 60 Q C 2.024 177.945 176.000 -0.133 0.000 0.972 60 Q CA 1.186 56.943 55.803 -0.078 0.000 0.847 60 Q CB -0.001 28.702 28.738 -0.059 0.000 0.903 60 Q HN 0.231 nan 8.270 nan 0.000 0.433 61 A N -0.202 122.491 122.820 -0.213 0.000 1.968 61 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 61 A C 2.159 179.575 177.584 -0.280 0.000 1.169 61 A CA 1.359 53.238 52.037 -0.263 0.000 0.638 61 A CB -0.272 18.541 19.000 -0.313 0.000 0.812 61 A HN 0.396 nan 8.150 nan 0.000 0.446 62 S N 0.495 115.968 115.700 -0.378 0.000 2.383 62 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 62 S C 2.236 176.750 174.600 -0.143 0.000 1.026 62 S CA 1.069 59.087 58.200 -0.303 0.000 0.981 62 S CB -0.423 62.572 63.200 -0.341 0.000 0.818 62 S HN 0.766 nan 8.310 nan 0.000 0.472 63 A N 1.598 124.351 122.820 -0.111 0.000 1.898 63 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 63 A C 2.088 179.659 177.584 -0.022 0.000 1.181 63 A CA 1.023 53.032 52.037 -0.046 0.000 0.620 63 A CB -0.690 18.291 19.000 -0.031 0.000 0.819 63 A HN 0.456 nan 8.150 nan 0.000 0.442 64 I N -0.782 119.766 120.570 -0.037 0.000 2.179 64 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 64 I C 2.481 178.605 176.117 0.011 0.000 1.088 64 I CA 1.203 62.506 61.300 0.004 0.000 1.357 64 I CB -0.264 37.732 38.000 -0.006 0.000 1.051 64 I HN 0.230 nan 8.210 nan 0.000 0.409 65 M N 0.394 119.975 119.600 -0.032 0.000 2.358 65 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 65 M C 2.263 178.568 176.300 0.008 0.000 1.064 65 M CA 1.342 56.629 55.300 -0.022 0.000 1.093 65 M CB -1.675 30.887 32.600 -0.063 0.000 1.401 65 M HN 0.336 nan 8.290 nan 0.000 0.440 66 G N -0.701 108.106 108.800 0.011 0.000 2.403 66 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 66 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 66 G C 0.827 175.777 174.900 0.084 0.000 1.154 66 G CA 0.549 45.673 45.100 0.040 0.000 0.784 66 G HN 0.518 nan 8.290 nan 0.000 0.538 67 S N 0.015 115.770 115.700 0.091 0.000 2.626 67 S HA -0.024 4.445 4.470 -0.000 0.000 0.303 67 S C 1.168 175.874 174.600 0.177 0.000 1.256 67 S CA -0.286 57.999 58.200 0.142 0.000 1.069 67 S CB -0.007 63.279 63.200 0.143 0.000 0.807 67 S HN 0.348 nan 8.310 nan 0.000 0.500 68 F N 6.763 126.780 119.950 0.111 0.000 2.126 68 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 68 F C 1.405 177.316 175.800 0.185 0.000 1.096 68 F CA 1.816 59.887 58.000 0.119 0.000 1.255 68 F CB -0.659 38.395 39.000 0.090 0.000 0.997 68 F HN 0.784 nan 8.300 nan 0.000 0.479 69 F N 0.479 120.272 119.950 -0.262 0.000 2.126 69 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 69 F C 2.103 177.819 175.800 -0.140 0.000 1.096 69 F CA 1.857 59.679 58.000 -0.296 0.000 1.255 69 F CB -0.828 38.122 39.000 -0.083 0.000 0.997 69 F HN -0.111 nan 8.300 nan 0.000 0.479 70 V N 0.512 120.380 119.914 -0.076 0.000 2.270 70 V HA -0.307 3.813 4.120 -0.000 0.000 0.245 70 V C 2.360 178.386 176.094 -0.113 0.000 1.043 70 V CA 2.226 64.469 62.300 -0.095 0.000 1.014 70 V CB -0.690 31.153 31.823 0.034 0.000 0.645 70 V HN 0.240 nan 8.190 nan 0.000 0.447 71 K N -0.751 119.603 120.400 -0.077 0.000 2.173 71 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 71 K C 1.989 178.557 176.600 -0.053 0.000 1.046 71 K CA 2.093 58.359 56.287 -0.036 0.000 0.929 71 K CB -0.373 32.143 32.500 0.027 0.000 0.720 71 K HN 0.482 nan 8.250 nan 0.000 0.453 72 F N 1.359 121.105 119.950 -0.341 0.000 2.039 72 F HA -0.137 4.390 4.527 -0.000 0.000 0.294 72 F C 1.959 177.698 175.800 -0.101 0.000 1.130 72 F CA 1.295 59.133 58.000 -0.271 0.000 1.189 72 F CB -0.240 38.442 39.000 -0.529 0.000 0.983 72 F HN -0.146 nan 8.300 nan 0.000 0.471 73 I N -0.068 120.416 120.570 -0.144 0.000 2.194 73 I HA -0.372 3.798 4.170 -0.000 0.000 0.246 73 I C 2.427 178.435 176.117 -0.181 0.000 1.093 73 I CA 1.686 62.870 61.300 -0.193 0.000 1.355 73 I CB -0.424 37.435 38.000 -0.235 0.000 1.046 73 I HN 0.341 nan 8.210 nan 0.000 0.413 74 M N 0.110 119.638 119.600 -0.120 0.000 2.086 74 M HA -0.263 4.217 4.480 -0.000 0.000 0.261 74 M C 2.003 178.260 176.300 -0.072 0.000 1.067 74 M CA 1.911 57.166 55.300 -0.075 0.000 1.116 74 M CB -0.801 31.782 32.600 -0.028 0.000 1.348 74 M HN 0.402 nan 8.290 nan 0.000 0.407 75 W N 0.186 121.334 121.300 -0.253 0.000 2.381 75 W HA 0.041 4.701 4.660 -0.000 0.000 0.301 75 W C 1.957 178.299 176.519 -0.296 0.000 1.205 75 W CA 2.130 59.325 57.345 -0.249 0.000 1.285 75 W CB -1.003 28.302 29.460 -0.259 0.000 1.133 75 W HN 0.266 nan 8.180 nan 0.000 0.521 76 G N 1.298 109.793 108.800 -0.508 0.000 2.480 76 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.216 76 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.216 76 G C 1.562 176.160 174.900 -0.504 0.000 1.200 76 G CA 1.755 46.434 45.100 -0.702 0.000 0.782 76 G HN 0.368 nan 8.290 nan 0.000 0.554 77 I N 0.379 120.757 120.570 -0.321 0.000 2.145 77 I HA -0.240 3.930 4.170 -0.000 0.000 0.244 77 I C 2.757 178.734 176.117 -0.234 0.000 1.075 77 I CA 1.129 62.292 61.300 -0.228 0.000 1.332 77 I CB -0.168 37.740 38.000 -0.153 0.000 1.033 77 I HN 0.154 nan 8.210 nan 0.000 0.410 78 L N -0.587 120.480 121.223 -0.261 0.000 2.240 78 L HA -0.135 4.204 4.340 -0.000 0.000 0.211 78 L C 2.500 179.203 176.870 -0.278 0.000 1.106 78 L CA 1.028 55.740 54.840 -0.214 0.000 0.793 78 L CB -0.657 41.310 42.059 -0.154 0.000 0.927 78 L HN 0.237 nan 8.230 nan 0.000 0.446 79 T N 0.014 114.264 114.554 -0.505 0.000 2.701 79 T HA -0.162 4.188 4.350 -0.000 0.000 0.263 79 T C 2.083 176.623 174.700 -0.267 0.000 1.040 79 T CA 1.367 63.158 62.100 -0.514 0.000 1.147 79 T CB -0.250 68.023 68.868 -0.992 0.000 0.865 79 T HN 0.421 nan 8.240 nan 0.000 0.426 80 A N 1.441 124.093 122.820 -0.280 0.000 1.892 80 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 80 A C 2.283 179.857 177.584 -0.017 0.000 1.188 80 A CA 1.773 53.723 52.037 -0.145 0.000 0.631 80 A CB -1.029 17.865 19.000 -0.177 0.000 0.822 80 A HN 0.418 nan 8.150 nan 0.000 0.447 81 L N -0.275 120.910 121.223 -0.064 0.000 1.989 81 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 81 L C 2.724 179.626 176.870 0.053 0.000 1.071 81 L CA 2.478 57.312 54.840 -0.009 0.000 0.749 81 L CB -0.779 41.252 42.059 -0.046 0.000 0.890 81 L HN 0.365 nan 8.230 nan 0.000 0.431 82 A N -1.503 121.323 122.820 0.011 0.000 1.940 82 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 82 A C 2.279 179.913 177.584 0.083 0.000 1.176 82 A CA 2.046 54.100 52.037 0.030 0.000 0.631 82 A CB -1.246 17.749 19.000 -0.007 0.000 0.814 82 A HN 0.688 nan 8.150 nan 0.000 0.446 83 Y N -0.508 119.791 120.300 -0.001 0.000 2.070 83 Y HA -0.278 4.272 4.550 -0.000 0.000 0.279 83 Y C 2.422 178.389 175.900 0.113 0.000 1.134 83 Y CA 2.501 60.631 58.100 0.050 0.000 1.113 83 Y CB -0.771 37.698 38.460 0.016 0.000 0.981 83 Y HN 0.553 nan 8.280 nan 0.000 0.487 84 H N -0.651 118.539 119.070 0.200 0.000 2.394 84 H HA -0.214 4.342 4.556 -0.000 0.000 0.297 84 H C 2.005 177.381 175.328 0.080 0.000 1.113 84 H CA 2.600 58.689 56.048 0.067 0.000 1.277 84 H CB -0.396 29.333 29.762 -0.055 0.000 1.370 84 H HN 0.284 nan 8.280 nan 0.000 0.506 85 V N -0.845 119.143 119.914 0.124 0.000 2.283 85 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 85 V C 2.516 178.597 176.094 -0.021 0.000 1.039 85 V CA 1.472 63.806 62.300 0.057 0.000 1.016 85 V CB -0.476 31.385 31.823 0.063 0.000 0.650 85 V HN 0.328 nan 8.190 nan 0.000 0.449 86 V N -0.128 119.752 119.914 -0.057 0.000 2.343 86 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 86 V C 2.338 178.338 176.094 -0.155 0.000 1.051 86 V CA 1.855 64.098 62.300 -0.096 0.000 1.036 86 V CB -0.432 31.336 31.823 -0.092 0.000 0.654 86 V HN 0.422 nan 8.190 nan 0.000 0.451 87 V N 0.758 120.520 119.914 -0.252 0.000 2.871 87 V HA 0.001 4.121 4.120 -0.000 0.000 0.256 87 V C 2.455 178.408 176.094 -0.235 0.000 1.082 87 V CA 1.595 63.728 62.300 -0.278 0.000 1.105 87 V CB -0.783 30.754 31.823 -0.477 0.000 0.713 87 V HN 0.595 nan 8.190 nan 0.000 0.473 88 G N -0.166 108.550 108.800 -0.140 0.000 2.430 88 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 88 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 88 G C 1.541 176.373 174.900 -0.115 0.000 1.146 88 G CA 0.429 45.437 45.100 -0.153 0.000 0.793 88 G HN 0.472 nan 8.290 nan 0.000 0.537 89 I N 0.208 120.728 120.570 -0.083 0.000 2.353 89 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 89 I C 2.795 178.868 176.117 -0.073 0.000 1.119 89 I CA 0.806 62.069 61.300 -0.062 0.000 1.417 89 I CB -0.139 37.840 38.000 -0.034 0.000 1.078 89 I HN 0.139 nan 8.210 nan 0.000 0.421 90 R N 0.338 120.780 120.500 -0.097 0.000 2.082 90 R HA -0.277 4.063 4.340 -0.000 0.000 0.234 90 R C 2.612 178.845 176.300 -0.112 0.000 1.136 90 R CA 1.906 57.940 56.100 -0.109 0.000 0.935 90 R CB -0.597 29.612 30.300 -0.151 0.000 0.842 90 R HN 0.337 nan 8.270 nan 0.000 0.430 91 H N 0.618 119.549 119.070 -0.231 0.000 2.289 91 H HA -0.173 4.383 4.556 -0.000 0.000 0.294 91 H C 2.123 177.285 175.328 -0.276 0.000 1.095 91 H CA 2.512 58.408 56.048 -0.252 0.000 1.256 91 H CB -0.266 29.301 29.762 -0.326 0.000 1.359 91 H HN 0.302 nan 8.280 nan 0.000 0.487 92 M N -0.686 118.837 119.600 -0.128 0.000 2.175 92 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 92 M C 2.681 178.671 176.300 -0.518 0.000 1.063 92 M CA 1.277 56.335 55.300 -0.404 0.000 1.119 92 M CB -0.148 32.245 32.600 -0.346 0.000 1.377 92 M HN 0.254 nan 8.290 nan 0.000 0.415 93 M N -0.581 118.904 119.600 -0.191 0.000 2.117 93 M HA -0.241 4.239 4.480 -0.000 0.000 0.262 93 M C 2.278 178.531 176.300 -0.078 0.000 1.065 93 M CA 1.677 56.973 55.300 -0.008 0.000 1.114 93 M CB -0.383 32.267 32.600 0.084 0.000 1.361 93 M HN 0.313 nan 8.290 nan 0.000 0.408 94 M N 0.082 119.611 119.600 -0.118 0.000 2.080 94 M HA -0.247 4.232 4.480 -0.000 0.000 0.260 94 M C 1.452 177.673 176.300 -0.131 0.000 1.068 94 M CA 1.554 56.784 55.300 -0.115 0.000 1.109 94 M CB -0.712 31.798 32.600 -0.149 0.000 1.342 94 M HN 0.186 nan 8.290 nan 0.000 0.405 95 D N -0.082 120.196 120.400 -0.203 0.000 2.221 95 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 95 D C 1.241 177.511 176.300 -0.051 0.000 0.982 95 D CA 1.275 55.164 54.000 -0.186 0.000 0.857 95 D CB -0.140 40.479 40.800 -0.302 0.000 0.934 95 D HN 0.306 nan 8.370 nan 0.000 0.475 96 F N -0.697 119.153 119.950 -0.167 0.000 2.641 96 F HA 0.359 4.886 4.527 -0.000 0.000 0.302 96 F C 1.951 177.443 175.800 -0.514 0.000 1.098 96 F CA -0.280 57.518 58.000 -0.338 0.000 1.318 96 F CB -0.040 38.704 39.000 -0.427 0.000 1.035 96 F HN -0.010 nan 8.300 nan 0.000 0.551 97 G N -0.644 108.056 108.800 -0.167 0.000 2.179 97 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.260 97 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.260 97 G C 0.923 175.766 174.900 -0.095 0.000 0.977 97 G CA 0.406 45.420 45.100 -0.143 0.000 0.641 97 G HN 0.338 nan 8.290 nan 0.000 0.533 98 Y N -0.075 120.260 120.300 0.058 0.000 2.509 98 Y HA 0.406 4.956 4.550 -0.000 0.000 0.293 98 Y C 1.806 177.705 175.900 -0.002 0.000 1.133 98 Y CA 0.540 58.659 58.100 0.032 0.000 1.283 98 Y CB 0.087 38.573 38.460 0.044 0.000 1.001 98 Y HN 0.307 nan 8.280 nan 0.000 0.555 99 L N 0.043 121.326 121.223 0.099 0.000 2.362 99 L HA 0.338 4.678 4.340 -0.000 0.000 0.271 99 L C 0.052 176.921 176.870 -0.001 0.000 1.002 99 L CA -0.951 53.907 54.840 0.030 0.000 0.818 99 L CB 2.302 44.354 42.059 -0.010 0.000 1.298 99 L HN -0.070 nan 8.230 nan 0.000 0.420 100 E N 1.002 121.198 120.200 -0.006 0.000 2.392 100 E HA 0.027 4.377 4.350 -0.000 0.000 0.259 100 E C -0.268 176.318 176.600 -0.024 0.000 1.108 100 E CA 0.026 56.419 56.400 -0.011 0.000 0.916 100 E CB 0.862 30.558 29.700 -0.007 0.000 0.989 100 E HN 0.510 nan 8.360 nan 0.000 0.432 101 E N 0.714 120.904 120.200 -0.017 0.000 2.423 101 E HA 0.023 4.373 4.350 -0.000 0.000 0.198 101 E C -0.274 176.333 176.600 0.011 0.000 1.038 101 E CA -0.147 56.243 56.400 -0.016 0.000 1.011 101 E CB 0.435 30.122 29.700 -0.022 0.000 1.118 101 E HN 0.445 nan 8.360 nan 0.000 0.451 102 T N -2.435 112.130 114.554 0.020 0.000 2.899 102 T HA 0.087 4.437 4.350 -0.000 0.000 0.284 102 T C 0.809 175.573 174.700 0.105 0.000 1.004 102 T CA -0.740 61.393 62.100 0.056 0.000 1.043 102 T CB 0.957 69.848 68.868 0.038 0.000 1.013 102 T HN -0.022 nan 8.240 nan 0.000 0.518 103 F N 1.375 121.307 119.950 -0.031 0.000 2.171 103 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 103 F C 2.183 177.964 175.800 -0.033 0.000 1.090 103 F CA 1.465 59.447 58.000 -0.031 0.000 1.293 103 F CB -0.552 38.435 39.000 -0.022 0.000 1.013 103 F HN 0.625 nan 8.300 nan 0.000 0.486 104 E N 0.416 120.558 120.200 -0.096 0.000 2.051 104 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 104 E C 2.387 178.885 176.600 -0.169 0.000 0.991 104 E CA 1.279 57.565 56.400 -0.192 0.000 0.799 104 E CB -0.967 28.683 29.700 -0.083 0.000 0.748 104 E HN 0.414 nan 8.360 nan 0.000 0.449 105 A N 0.825 123.586 122.820 -0.097 0.000 2.121 105 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 105 A C 2.265 179.782 177.584 -0.113 0.000 1.154 105 A CA 1.484 53.468 52.037 -0.088 0.000 0.679 105 A CB -0.615 18.355 19.000 -0.050 0.000 0.795 105 A HN 0.298 nan 8.150 nan 0.000 0.458 106 G N -0.092 108.630 108.800 -0.128 0.000 2.425 106 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.213 106 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.213 106 G C 1.606 176.386 174.900 -0.200 0.000 1.201 106 G CA 0.763 45.786 45.100 -0.129 0.000 0.799 106 G HN 0.489 nan 8.290 nan 0.000 0.534 107 K N 0.030 120.243 120.400 -0.313 0.000 2.059 107 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 107 K C 2.600 179.054 176.600 -0.243 0.000 1.050 107 K CA 1.382 57.481 56.287 -0.314 0.000 0.927 107 K CB -0.161 32.087 32.500 -0.419 0.000 0.714 107 K HN 0.131 nan 8.250 nan 0.000 0.447 108 R N 0.775 121.150 120.500 -0.208 0.000 2.070 108 R HA -0.139 4.201 4.340 -0.000 0.000 0.233 108 R C 2.602 178.801 176.300 -0.169 0.000 1.137 108 R CA 2.167 58.170 56.100 -0.162 0.000 0.945 108 R CB -0.187 30.038 30.300 -0.124 0.000 0.845 108 R HN 0.293 nan 8.270 nan 0.000 0.430 109 S N -0.011 115.589 115.700 -0.167 0.000 2.402 109 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 109 S C 2.153 176.607 174.600 -0.243 0.000 1.021 109 S CA 0.871 58.970 58.200 -0.168 0.000 0.974 109 S CB -0.282 62.834 63.200 -0.140 0.000 0.800 109 S HN 0.432 nan 8.310 nan 0.000 0.484 110 A N 2.568 125.203 122.820 -0.308 0.000 1.883 110 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 110 A C 2.279 179.365 177.584 -0.829 0.000 1.186 110 A CA 1.794 53.523 52.037 -0.514 0.000 0.624 110 A CB -0.684 18.049 19.000 -0.445 0.000 0.822 110 A HN 0.598 nan 8.150 nan 0.000 0.444 111 K N -0.570 119.498 120.400 -0.553 0.000 2.002 111 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 111 K C 1.783 178.256 176.600 -0.211 0.000 1.048 111 K CA 1.636 57.690 56.287 -0.389 0.000 0.930 111 K CB -0.419 31.979 32.500 -0.169 0.000 0.714 111 K HN 0.524 nan 8.250 nan 0.000 0.438 112 I N 1.090 121.560 120.570 -0.167 0.000 2.423 112 I HA -0.286 3.884 4.170 -0.000 0.000 0.254 112 I C 2.138 178.209 176.117 -0.077 0.000 1.151 112 I CA 0.964 62.210 61.300 -0.091 0.000 1.421 112 I CB -0.175 37.774 38.000 -0.086 0.000 1.079 112 I HN 0.074 nan 8.210 nan 0.000 0.431 113 S N 0.270 115.878 115.700 -0.153 0.000 2.387 113 S HA -0.070 4.400 4.470 -0.000 0.000 0.226 113 S C 1.776 176.445 174.600 0.114 0.000 1.026 113 S CA 1.075 59.216 58.200 -0.098 0.000 0.972 113 S CB -0.203 62.875 63.200 -0.202 0.000 0.814 113 S HN 0.284 nan 8.310 nan 0.000 0.477 114 F N 1.382 121.346 119.950 0.024 0.000 2.146 114 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 114 F C 2.387 178.223 175.800 0.061 0.000 1.096 114 F CA -0.233 57.817 58.000 0.082 0.000 1.275 114 F CB -1.487 37.568 39.000 0.091 0.000 1.008 114 F HN 0.011 nan 8.300 nan 0.000 0.480 115 V N 0.582 120.626 119.914 0.216 0.000 2.261 115 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 115 V C 2.468 178.621 176.094 0.098 0.000 1.047 115 V CA 1.744 64.121 62.300 0.128 0.000 1.015 115 V CB -0.685 31.183 31.823 0.075 0.000 0.642 115 V HN 0.223 nan 8.190 nan 0.000 0.446 116 I N -0.111 120.502 120.570 0.071 0.000 2.335 116 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 116 I C 2.477 178.633 176.117 0.066 0.000 1.129 116 I CA 1.765 63.094 61.300 0.048 0.000 1.402 116 I CB -0.586 37.422 38.000 0.014 0.000 1.069 116 I HN 0.341 nan 8.210 nan 0.000 0.424 117 T N 0.252 114.868 114.554 0.103 0.000 2.701 117 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 117 T C 2.058 176.823 174.700 0.108 0.000 1.040 117 T CA 1.239 63.411 62.100 0.119 0.000 1.147 117 T CB -0.256 68.743 68.868 0.218 0.000 0.865 117 T HN 0.078 nan 8.240 nan 0.000 0.426 118 V N 1.476 121.465 119.914 0.126 0.000 2.282 118 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 118 V C 2.670 178.829 176.094 0.109 0.000 1.057 118 V CA 1.503 63.874 62.300 0.119 0.000 1.032 118 V CB -0.784 31.110 31.823 0.118 0.000 0.645 118 V HN 0.305 nan 8.190 nan 0.000 0.447 119 V N -0.359 119.609 119.914 0.089 0.000 2.282 119 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 119 V C 2.270 178.408 176.094 0.073 0.000 1.057 119 V CA 2.259 64.603 62.300 0.073 0.000 1.032 119 V CB -0.534 31.322 31.823 0.056 0.000 0.645 119 V HN 0.465 nan 8.190 nan 0.000 0.447 120 L N -0.433 120.828 121.223 0.064 0.000 2.141 120 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 120 L C 2.645 179.551 176.870 0.060 0.000 1.094 120 L CA 1.569 56.440 54.840 0.051 0.000 0.763 120 L CB -0.527 41.551 42.059 0.033 0.000 0.908 120 L HN 0.375 nan 8.230 nan 0.000 0.437 121 S N 0.001 115.748 115.700 0.078 0.000 2.383 121 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 121 S C 1.957 176.745 174.600 0.314 0.000 1.026 121 S CA 0.887 59.154 58.200 0.113 0.000 0.981 121 S CB -0.028 63.240 63.200 0.114 0.000 0.818 121 S HN 0.285 nan 8.310 nan 0.000 0.472 122 L N 0.714 122.071 121.223 0.224 0.000 2.044 122 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 122 L C 2.400 179.358 176.870 0.148 0.000 1.075 122 L CA 1.034 55.986 54.840 0.186 0.000 0.747 122 L CB -0.565 41.565 42.059 0.117 0.000 0.903 122 L HN 0.302 nan 8.230 nan 0.000 0.435 123 L N -0.189 121.100 121.223 0.111 0.000 2.127 123 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 123 L C 2.779 179.707 176.870 0.096 0.000 1.089 123 L CA 1.093 55.983 54.840 0.084 0.000 0.757 123 L CB -0.617 41.478 42.059 0.060 0.000 0.899 123 L HN 0.255 nan 8.230 nan 0.000 0.434 124 A N -0.092 122.801 122.820 0.122 0.000 1.968 124 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 124 A C 2.403 180.133 177.584 0.243 0.000 1.169 124 A CA 1.408 53.526 52.037 0.135 0.000 0.638 124 A CB -1.036 18.000 19.000 0.059 0.000 0.812 124 A HN 0.425 nan 8.150 nan 0.000 0.446 125 G N -0.488 108.512 108.800 0.334 0.000 2.418 125 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 125 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 125 G C 1.513 176.469 174.900 0.093 0.000 1.158 125 G CA 1.166 46.384 45.100 0.198 0.000 0.771 125 G HN 0.280 nan 8.290 nan 0.000 0.545 126 V N 0.708 120.673 119.914 0.085 0.000 2.295 126 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 126 V C 2.722 178.850 176.094 0.057 0.000 1.049 126 V CA 1.695 64.030 62.300 0.058 0.000 1.024 126 V CB -0.367 31.487 31.823 0.052 0.000 0.648 126 V HN 0.379 nan 8.190 nan 0.000 0.447 127 L N -0.829 120.433 121.223 0.065 0.000 2.353 127 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 127 L C 0.757 177.660 176.870 0.054 0.000 1.133 127 L CA 0.868 55.741 54.840 0.055 0.000 0.798 127 L CB 0.192 42.282 42.059 0.052 0.000 0.922 127 L HN 0.144 nan 8.230 nan 0.000 0.445 128 V N 0.000 119.955 119.914 0.069 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.339 62.300 0.065 0.000 1.235 128 V CB 0.000 31.876 31.823 0.088 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556