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 2wdr_1_K DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL VW 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 1.840 122.342 120.500 0.003 0.000 2.582 9 R HA 0.492 4.832 4.340 -0.000 0.000 0.271 9 R C -1.802 174.500 176.300 0.004 0.000 1.078 9 R CA -1.013 55.088 56.100 0.003 0.000 1.127 9 R CB 0.250 30.551 30.300 0.002 0.000 1.038 9 R HN 0.428 nan 8.270 nan 0.000 0.500 10 P HA 0.280 nan 4.420 nan 0.000 0.280 10 P C -1.277 176.026 177.300 0.005 0.000 1.272 10 P CA -0.604 62.498 63.100 0.005 0.000 0.819 10 P CB 1.173 32.876 31.700 0.004 0.000 1.122 11 V N -1.211 118.707 119.914 0.007 0.000 2.888 11 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 11 V C -0.932 175.167 176.094 0.009 0.000 1.114 11 V CA -0.970 61.335 62.300 0.007 0.000 0.940 11 V CB 1.933 33.762 31.823 0.009 0.000 1.021 11 V HN 0.554 nan 8.190 nan 0.000 0.426 12 N N 4.252 122.957 118.700 0.007 0.000 2.508 12 N HA 0.294 5.034 4.740 -0.000 0.000 0.253 12 N C -0.404 175.115 175.510 0.015 0.000 1.145 12 N CA -0.151 52.904 53.050 0.009 0.000 0.973 12 N CB 0.665 39.153 38.487 0.002 0.000 1.305 12 N HN 0.764 nan 8.380 nan 0.000 0.506 13 L N 2.312 123.549 121.223 0.023 0.000 3.289 13 L HA 0.321 4.661 4.340 -0.000 0.000 0.291 13 L C -0.174 176.724 176.870 0.047 0.000 1.279 13 L CA -0.192 54.670 54.840 0.037 0.000 1.025 13 L CB -0.072 42.008 42.059 0.035 0.000 1.413 13 L HN 0.389 nan 8.230 nan 0.000 0.593 14 D N 0.685 121.109 120.400 0.040 0.000 2.385 14 D HA -0.026 4.614 4.640 -0.000 0.000 0.260 14 D C 1.486 177.830 176.300 0.072 0.000 1.326 14 D CA 0.318 54.346 54.000 0.046 0.000 1.023 14 D CB 0.413 41.233 40.800 0.032 0.000 1.083 14 D HN 0.271 nan 8.370 nan 0.000 0.517 15 L N 2.632 123.914 121.223 0.099 0.000 2.189 15 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 15 L C 2.342 179.329 176.870 0.194 0.000 1.097 15 L CA 1.131 56.076 54.840 0.176 0.000 0.764 15 L CB -0.142 42.005 42.059 0.146 0.000 0.900 15 L HN 0.438 nan 8.230 nan 0.000 0.436 16 Q N -1.125 118.744 119.800 0.115 0.000 2.436 16 Q HA -0.116 4.224 4.340 -0.000 0.000 0.209 16 Q C 1.736 177.785 176.000 0.081 0.000 0.965 16 Q CA 1.541 57.404 55.803 0.099 0.000 0.910 16 Q CB 0.023 28.799 28.738 0.062 0.000 0.980 16 Q HN 0.583 nan 8.270 nan 0.000 0.491 17 T N -2.445 112.146 114.554 0.060 0.000 3.186 17 T HA 0.338 4.688 4.350 -0.000 0.000 0.257 17 T C 0.372 175.065 174.700 -0.012 0.000 1.029 17 T CA -0.197 61.917 62.100 0.024 0.000 0.916 17 T CB -0.038 68.838 68.868 0.012 0.000 1.041 17 T HN -0.037 nan 8.240 nan 0.000 0.562 18 I N 1.954 122.512 120.570 -0.019 0.000 2.465 18 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 18 I C -0.141 175.809 176.117 -0.279 0.000 1.014 18 I CA -1.389 59.794 61.300 -0.195 0.000 1.093 18 I CB 1.844 39.647 38.000 -0.328 0.000 1.267 18 I HN -0.073 nan 8.210 nan 0.000 0.431 19 R N 4.493 124.820 120.500 -0.289 0.000 2.594 19 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 19 R C -1.272 174.774 176.300 -0.423 0.000 1.074 19 R CA -0.060 55.925 56.100 -0.192 0.000 1.105 19 R CB 0.286 30.530 30.300 -0.094 0.000 1.008 19 R HN 0.319 nan 8.270 nan 0.000 0.472 20 F N 2.250 122.231 119.950 0.052 0.000 2.539 20 F HA 0.370 4.897 4.527 -0.000 0.000 0.318 20 F C -1.543 174.314 175.800 0.095 0.000 1.135 20 F CA -2.077 55.963 58.000 0.067 0.000 0.915 20 F CB 1.514 40.552 39.000 0.063 0.000 1.176 20 F HN 0.356 nan 8.300 nan 0.000 0.440 21 P HA 0.251 nan 4.420 nan 0.000 0.275 21 P C 1.260 178.710 177.300 0.249 0.000 1.266 21 P CA -0.461 62.802 63.100 0.272 0.000 0.793 21 P CB 1.012 32.939 31.700 0.378 0.000 1.074 22 I N 0.075 120.761 120.570 0.193 0.000 2.361 22 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 22 I C 1.690 177.909 176.117 0.170 0.000 1.133 22 I CA 2.105 63.518 61.300 0.188 0.000 1.413 22 I CB -0.295 37.783 38.000 0.131 0.000 1.073 22 I HN 0.474 nan 8.210 nan 0.000 0.424 23 T N -0.899 113.731 114.554 0.127 0.000 2.788 23 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 23 T C 1.927 176.712 174.700 0.142 0.000 1.044 23 T CA 0.983 63.140 62.100 0.096 0.000 1.139 23 T CB -0.597 68.345 68.868 0.122 0.000 0.867 23 T HN 0.397 nan 8.240 nan 0.000 0.454 24 A N 1.786 124.726 122.820 0.201 0.000 1.897 24 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 24 A C 2.422 180.093 177.584 0.145 0.000 1.181 24 A CA 1.027 53.184 52.037 0.198 0.000 0.620 24 A CB -0.637 18.562 19.000 0.331 0.000 0.821 24 A HN 0.457 nan 8.150 nan 0.000 0.443 25 I N 0.253 120.925 120.570 0.170 0.000 2.163 25 I HA -0.292 3.877 4.170 -0.000 0.000 0.243 25 I C 2.988 179.252 176.117 0.244 0.000 1.085 25 I CA 1.564 62.954 61.300 0.149 0.000 1.347 25 I CB -1.577 36.535 38.000 0.186 0.000 1.044 25 I HN 0.378 nan 8.210 nan 0.000 0.408 26 A N 1.119 124.144 122.820 0.341 0.000 1.892 26 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 26 A C 2.530 180.326 177.584 0.354 0.000 1.188 26 A CA 2.936 55.232 52.037 0.432 0.000 0.631 26 A CB -0.867 18.225 19.000 0.154 0.000 0.822 26 A HN 0.595 nan 8.150 nan 0.000 0.447 27 S N -0.913 114.912 115.700 0.209 0.000 2.425 27 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 27 S C 1.800 176.536 174.600 0.227 0.000 1.024 27 S CA 0.879 59.206 58.200 0.212 0.000 0.951 27 S CB -0.483 62.786 63.200 0.115 0.000 0.796 27 S HN 0.398 nan 8.310 nan 0.000 0.498 28 I N 2.349 123.003 120.570 0.139 0.000 2.264 28 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 28 I C 2.013 178.186 176.117 0.093 0.000 1.111 28 I CA 0.949 62.291 61.300 0.071 0.000 1.382 28 I CB -0.611 37.366 38.000 -0.039 0.000 1.060 28 I HN 0.334 nan 8.210 nan 0.000 0.418 29 L N -0.885 120.422 121.223 0.141 0.000 2.072 29 L HA -0.216 4.124 4.340 -0.000 0.000 0.205 29 L C 2.574 179.626 176.870 0.303 0.000 1.079 29 L CA 1.519 56.404 54.840 0.074 0.000 0.752 29 L CB -0.908 41.066 42.059 -0.142 0.000 0.906 29 L HN 0.329 nan 8.230 nan 0.000 0.436 30 H N 0.414 119.758 119.070 0.457 0.000 2.387 30 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 30 H C 2.397 177.910 175.328 0.308 0.000 1.099 30 H CA 2.077 58.376 56.048 0.419 0.000 1.315 30 H CB 0.078 29.962 29.762 0.203 0.000 1.380 30 H HN 0.115 nan 8.280 nan 0.000 0.513 31 R N -0.302 120.326 120.500 0.212 0.000 2.066 31 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 31 R C 2.076 178.400 176.300 0.040 0.000 1.131 31 R CA 1.605 57.766 56.100 0.103 0.000 0.955 31 R CB -0.369 29.990 30.300 0.098 0.000 0.851 31 R HN 0.243 nan 8.270 nan 0.000 0.432 32 V N 1.324 121.260 119.914 0.035 0.000 2.295 32 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 32 V C 2.524 178.604 176.094 -0.024 0.000 1.049 32 V CA 2.128 64.422 62.300 -0.010 0.000 1.024 32 V CB -0.677 31.123 31.823 -0.038 0.000 0.648 32 V HN 0.664 nan 8.190 nan 0.000 0.447 33 S N 0.991 116.696 115.700 0.008 0.000 2.400 33 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 33 S C 2.065 176.607 174.600 -0.096 0.000 1.025 33 S CA 1.614 59.820 58.200 0.010 0.000 0.993 33 S CB -0.944 62.375 63.200 0.199 0.000 0.808 33 S HN 0.566 nan 8.310 nan 0.000 0.478 34 G N 1.279 109.993 108.800 -0.143 0.000 2.404 34 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 34 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 34 G C 1.468 176.253 174.900 -0.190 0.000 1.174 34 G CA 0.930 45.778 45.100 -0.420 0.000 0.780 34 G HN 0.477 nan 8.290 nan 0.000 0.537 35 V N 1.149 121.016 119.914 -0.078 0.000 2.295 35 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 35 V C 2.801 178.924 176.094 0.047 0.000 1.049 35 V CA 1.557 63.858 62.300 0.002 0.000 1.024 35 V CB -0.402 31.422 31.823 0.002 0.000 0.648 35 V HN 0.387 nan 8.190 nan 0.000 0.447 36 I N -0.032 120.526 120.570 -0.020 0.000 2.163 36 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 36 I C 2.522 178.606 176.117 -0.055 0.000 1.085 36 I CA 2.074 63.350 61.300 -0.040 0.000 1.347 36 I CB -0.627 37.330 38.000 -0.073 0.000 1.044 36 I HN 0.315 nan 8.210 nan 0.000 0.408 37 T N 0.824 115.327 114.554 -0.085 0.000 2.849 37 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 37 T C 1.585 176.263 174.700 -0.037 0.000 1.066 37 T CA 1.291 63.334 62.100 -0.096 0.000 1.130 37 T CB -0.397 68.366 68.868 -0.174 0.000 0.864 37 T HN 0.328 nan 8.240 nan 0.000 0.481 38 F N 1.779 121.648 119.950 -0.134 0.000 2.102 38 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 38 F C 2.158 177.915 175.800 -0.071 0.000 1.105 38 F CA 0.767 58.710 58.000 -0.096 0.000 1.239 38 F CB -0.731 38.217 39.000 -0.088 0.000 0.991 38 F HN -0.074 nan 8.300 nan 0.000 0.474 39 V N 0.788 120.523 119.914 -0.299 0.000 2.343 39 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 39 V C 2.817 178.759 176.094 -0.253 0.000 1.051 39 V CA 1.785 63.873 62.300 -0.354 0.000 1.036 39 V CB -1.515 30.206 31.823 -0.169 0.000 0.654 39 V HN 0.507 nan 8.190 nan 0.000 0.451 40 A N -0.310 122.411 122.820 -0.164 0.000 2.024 40 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 40 A C 2.344 179.864 177.584 -0.107 0.000 1.164 40 A CA 2.067 54.031 52.037 -0.122 0.000 0.643 40 A CB -0.614 18.326 19.000 -0.100 0.000 0.806 40 A HN 0.379 nan 8.150 nan 0.000 0.451 41 V N -0.404 119.432 119.914 -0.130 0.000 2.427 41 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 41 V C 2.753 178.796 176.094 -0.085 0.000 1.051 41 V CA 1.845 64.090 62.300 -0.092 0.000 1.048 41 V CB -1.289 30.486 31.823 -0.080 0.000 0.666 41 V HN 0.606 nan 8.190 nan 0.000 0.456 42 G N -0.337 108.375 108.800 -0.146 0.000 2.394 42 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 42 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 42 G C 1.615 176.507 174.900 -0.013 0.000 1.165 42 G CA 0.732 45.773 45.100 -0.098 0.000 0.784 42 G HN 0.452 nan 8.290 nan 0.000 0.535 43 I N 0.423 120.963 120.570 -0.050 0.000 2.226 43 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 43 I C 2.690 178.885 176.117 0.129 0.000 1.100 43 I CA 0.692 62.000 61.300 0.014 0.000 1.374 43 I CB -0.088 37.867 38.000 -0.075 0.000 1.057 43 I HN 0.122 nan 8.210 nan 0.000 0.413 44 L N -0.064 121.186 121.223 0.045 0.000 2.083 44 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 44 L C 2.507 179.407 176.870 0.050 0.000 1.083 44 L CA 1.359 56.224 54.840 0.042 0.000 0.752 44 L CB -0.460 41.599 42.059 -0.000 0.000 0.899 44 L HN 0.319 nan 8.230 nan 0.000 0.433 45 L N -1.431 119.824 121.223 0.052 0.000 2.027 45 L HA -0.237 4.103 4.340 -0.000 0.000 0.206 45 L C 2.463 179.374 176.870 0.068 0.000 1.074 45 L CA 1.442 56.308 54.840 0.042 0.000 0.745 45 L CB -0.533 41.545 42.059 0.031 0.000 0.898 45 L HN 0.399 nan 8.230 nan 0.000 0.433 46 W N 0.619 121.884 121.300 -0.057 0.000 2.325 46 W HA -0.295 4.365 4.660 -0.000 0.000 0.299 46 W C 2.204 178.694 176.519 -0.049 0.000 1.215 46 W CA 1.799 59.113 57.345 -0.052 0.000 1.244 46 W CB -0.145 29.279 29.460 -0.059 0.000 1.140 46 W HN 0.081 nan 8.180 nan 0.000 0.523 47 L N 0.334 121.492 121.223 -0.109 0.000 2.023 47 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 47 L C 2.532 179.229 176.870 -0.289 0.000 1.073 47 L CA 1.909 56.533 54.840 -0.360 0.000 0.745 47 L CB -1.214 40.807 42.059 -0.063 0.000 0.900 47 L HN 0.137 nan 8.230 nan 0.000 0.435 48 L N -0.070 121.070 121.223 -0.138 0.000 2.081 48 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 48 L C 2.212 179.012 176.870 -0.117 0.000 1.080 48 L CA 2.161 56.941 54.840 -0.099 0.000 0.754 48 L CB -1.194 40.838 42.059 -0.045 0.000 0.893 48 L HN 0.339 nan 8.230 nan 0.000 0.433 49 G N -2.133 106.577 108.800 -0.149 0.000 2.421 49 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 49 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 49 G C 1.454 176.244 174.900 -0.183 0.000 1.171 49 G CA 1.075 46.091 45.100 -0.140 0.000 0.775 49 G HN 0.409 nan 8.290 nan 0.000 0.543 50 T N 1.602 115.961 114.554 -0.325 0.000 2.635 50 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 50 T C 2.604 177.195 174.700 -0.181 0.000 1.040 50 T CA 2.034 63.942 62.100 -0.319 0.000 1.156 50 T CB -0.499 68.051 68.868 -0.530 0.000 0.863 50 T HN 0.508 nan 8.240 nan 0.000 0.430 51 S N 0.533 116.128 115.700 -0.175 0.000 2.805 51 S HA 0.182 4.652 4.470 -0.000 0.000 0.230 51 S C 1.273 175.919 174.600 0.077 0.000 0.968 51 S CA 0.307 58.471 58.200 -0.061 0.000 0.976 51 S CB -0.565 62.554 63.200 -0.135 0.000 0.787 51 S HN 0.461 nan 8.310 nan 0.000 0.533 52 L N 0.130 121.361 121.223 0.014 0.000 3.154 52 L HA 0.133 4.473 4.340 -0.000 0.000 0.280 52 L C 2.326 179.199 176.870 0.005 0.000 1.134 52 L CA 0.666 55.520 54.840 0.025 0.000 1.037 52 L CB -0.219 41.842 42.059 0.003 0.000 1.571 52 L HN 0.438 nan 8.230 nan 0.000 0.576 53 S N 0.099 115.789 115.700 -0.016 0.000 2.399 53 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 53 S C 0.839 175.434 174.600 -0.007 0.000 1.022 53 S CA 0.716 58.905 58.200 -0.019 0.000 0.983 53 S CB -0.210 62.969 63.200 -0.036 0.000 0.803 53 S HN 0.478 nan 8.310 nan 0.000 0.480 54 S N -0.884 114.819 115.700 0.006 0.000 2.595 54 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 54 S C -3.059 171.559 174.600 0.029 0.000 1.145 54 S CA -1.063 57.141 58.200 0.008 0.000 0.825 54 S CB 1.007 64.208 63.200 0.002 0.000 1.107 54 S HN 0.013 nan 8.310 nan 0.000 0.461 55 P HA 0.016 nan 4.420 nan 0.000 0.218 55 P C 1.250 178.591 177.300 0.068 0.000 1.149 55 P CA 1.136 64.242 63.100 0.011 0.000 0.817 55 P CB 0.118 31.804 31.700 -0.023 0.000 0.785 56 E N -0.062 120.165 120.200 0.046 0.000 2.047 56 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 56 E C 2.239 178.870 176.600 0.051 0.000 0.987 56 E CA 1.346 57.773 56.400 0.045 0.000 0.799 56 E CB -0.955 28.757 29.700 0.020 0.000 0.752 56 E HN 0.138 nan 8.360 nan 0.000 0.449 57 G N 0.425 109.247 108.800 0.036 0.000 2.442 57 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 57 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 57 G C 1.381 176.287 174.900 0.010 0.000 1.141 57 G CA 0.746 45.845 45.100 -0.003 0.000 0.763 57 G HN 0.396 nan 8.290 nan 0.000 0.554 58 F N 1.287 121.197 119.950 -0.067 0.000 2.102 58 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 58 F C 2.673 178.443 175.800 -0.050 0.000 1.105 58 F CA 2.053 60.016 58.000 -0.062 0.000 1.239 58 F CB -0.033 38.940 39.000 -0.046 0.000 0.991 58 F HN 0.218 nan 8.300 nan 0.000 0.474 59 E N -0.193 120.149 120.200 0.237 0.000 2.077 59 E HA -0.323 4.027 4.350 -0.000 0.000 0.193 59 E C 2.203 178.779 176.600 -0.040 0.000 0.989 59 E CA 1.398 57.864 56.400 0.109 0.000 0.800 59 E CB -0.389 29.386 29.700 0.126 0.000 0.746 59 E HN 0.579 nan 8.360 nan 0.000 0.452 60 Q N 0.228 120.006 119.800 -0.038 0.000 2.234 60 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 60 Q C 1.916 177.842 176.000 -0.122 0.000 0.980 60 Q CA 1.333 57.099 55.803 -0.062 0.000 0.869 60 Q CB -0.002 28.706 28.738 -0.051 0.000 0.912 60 Q HN 0.225 nan 8.270 nan 0.000 0.436 61 A N 0.473 123.165 122.820 -0.213 0.000 1.843 61 A HA -0.121 4.199 4.320 -0.000 0.000 0.213 61 A C 2.164 179.587 177.584 -0.268 0.000 1.202 61 A CA 1.381 53.251 52.037 -0.278 0.000 0.607 61 A CB -0.729 18.045 19.000 -0.376 0.000 0.847 61 A HN 0.555 nan 8.150 nan 0.000 0.445 62 S N 0.365 115.836 115.700 -0.382 0.000 2.469 62 S HA 0.086 4.556 4.470 -0.000 0.000 0.238 62 S C 1.888 176.406 174.600 -0.135 0.000 0.998 62 S CA 1.140 59.172 58.200 -0.280 0.000 0.957 62 S CB -0.490 62.510 63.200 -0.334 0.000 0.764 62 S HN 0.795 nan 8.310 nan 0.000 0.514 63 A N 2.551 125.306 122.820 -0.108 0.000 1.855 63 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 63 A C 2.174 179.737 177.584 -0.036 0.000 1.191 63 A CA 1.328 53.335 52.037 -0.051 0.000 0.613 63 A CB -0.837 18.144 19.000 -0.032 0.000 0.829 63 A HN 0.535 nan 8.150 nan 0.000 0.442 64 I N -0.579 119.967 120.570 -0.040 0.000 2.194 64 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 64 I C 2.288 178.396 176.117 -0.016 0.000 1.093 64 I CA 1.257 62.553 61.300 -0.006 0.000 1.355 64 I CB -0.361 37.650 38.000 0.019 0.000 1.046 64 I HN 0.258 nan 8.210 nan 0.000 0.413 65 M N 0.489 120.060 119.600 -0.048 0.000 2.549 65 M HA -0.041 4.439 4.480 -0.000 0.000 0.260 65 M C 2.165 178.450 176.300 -0.025 0.000 1.076 65 M CA 1.006 56.282 55.300 -0.040 0.000 1.090 65 M CB -1.575 30.985 32.600 -0.068 0.000 1.418 65 M HN 0.293 nan 8.290 nan 0.000 0.486 66 G N -0.754 108.031 108.800 -0.026 0.000 2.396 66 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.214 66 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.214 66 G C 0.776 175.680 174.900 0.007 0.000 1.166 66 G CA 0.277 45.364 45.100 -0.023 0.000 0.793 66 G HN 0.487 nan 8.290 nan 0.000 0.533 67 S N 0.055 115.773 115.700 0.031 0.000 2.642 67 S HA -0.068 4.402 4.470 -0.000 0.000 0.308 67 S C 1.150 175.826 174.600 0.127 0.000 1.255 67 S CA -0.238 58.008 58.200 0.077 0.000 1.057 67 S CB 0.004 63.246 63.200 0.070 0.000 0.785 67 S HN 0.345 nan 8.310 nan 0.000 0.500 68 F N 7.369 127.341 119.950 0.036 0.000 2.113 68 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 68 F C 1.424 177.331 175.800 0.178 0.000 1.103 68 F CA 1.558 59.590 58.000 0.053 0.000 1.248 68 F CB -0.964 38.048 39.000 0.019 0.000 0.999 68 F HN 0.775 nan 8.300 nan 0.000 0.475 69 F N 0.943 120.655 119.950 -0.397 0.000 2.120 69 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 69 F C 2.137 177.860 175.800 -0.128 0.000 1.095 69 F CA 1.753 59.500 58.000 -0.421 0.000 1.249 69 F CB -1.145 37.705 39.000 -0.249 0.000 0.995 69 F HN -0.091 nan 8.300 nan 0.000 0.480 70 V N 0.545 120.325 119.914 -0.222 0.000 2.295 70 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 70 V C 2.451 178.498 176.094 -0.079 0.000 1.049 70 V CA 2.326 64.485 62.300 -0.234 0.000 1.024 70 V CB -0.681 31.077 31.823 -0.107 0.000 0.648 70 V HN 0.243 nan 8.190 nan 0.000 0.447 71 K N -0.752 119.670 120.400 0.036 0.000 2.103 71 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 71 K C 1.987 178.712 176.600 0.208 0.000 1.048 71 K CA 1.946 58.311 56.287 0.130 0.000 0.930 71 K CB -0.365 32.245 32.500 0.184 0.000 0.716 71 K HN 0.467 nan 8.250 nan 0.000 0.444 72 F N 1.527 121.512 119.950 0.059 0.000 2.060 72 F HA -0.145 4.382 4.527 -0.000 0.000 0.295 72 F C 1.836 177.751 175.800 0.192 0.000 1.120 72 F CA 1.306 59.395 58.000 0.149 0.000 1.205 72 F CB -0.222 38.782 39.000 0.007 0.000 0.986 72 F HN -0.116 nan 8.300 nan 0.000 0.470 73 I N -0.080 120.473 120.570 -0.029 0.000 2.151 73 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 73 I C 2.465 178.491 176.117 -0.151 0.000 1.080 73 I CA 1.841 63.043 61.300 -0.164 0.000 1.339 73 I CB -0.515 37.346 38.000 -0.231 0.000 1.039 73 I HN 0.318 nan 8.210 nan 0.000 0.409 74 M N 0.244 119.804 119.600 -0.068 0.000 2.149 74 M HA -0.264 4.216 4.480 -0.000 0.000 0.261 74 M C 1.966 178.271 176.300 0.008 0.000 1.064 74 M CA 1.895 57.181 55.300 -0.023 0.000 1.102 74 M CB -0.759 31.855 32.600 0.023 0.000 1.369 74 M HN 0.416 nan 8.290 nan 0.000 0.408 75 W N -0.032 121.183 121.300 -0.142 0.000 2.418 75 W HA 0.129 4.789 4.660 -0.000 0.000 0.292 75 W C 1.938 178.348 176.519 -0.182 0.000 1.213 75 W CA 1.831 59.104 57.345 -0.121 0.000 1.283 75 W CB -0.976 28.435 29.460 -0.081 0.000 1.119 75 W HN 0.232 nan 8.180 nan 0.000 0.542 76 G N 1.369 109.857 108.800 -0.520 0.000 2.433 76 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 76 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 76 G C 1.577 176.187 174.900 -0.483 0.000 1.186 76 G CA 1.640 46.293 45.100 -0.745 0.000 0.779 76 G HN 0.346 nan 8.290 nan 0.000 0.543 77 I N 0.417 120.808 120.570 -0.299 0.000 2.185 77 I HA -0.218 3.952 4.170 -0.000 0.000 0.246 77 I C 2.738 178.743 176.117 -0.187 0.000 1.088 77 I CA 1.005 62.184 61.300 -0.201 0.000 1.347 77 I CB -0.189 37.729 38.000 -0.137 0.000 1.041 77 I HN 0.154 nan 8.210 nan 0.000 0.415 78 L N -0.447 120.657 121.223 -0.198 0.000 2.156 78 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 78 L C 2.526 179.276 176.870 -0.199 0.000 1.095 78 L CA 1.167 55.919 54.840 -0.147 0.000 0.770 78 L CB -0.649 41.364 42.059 -0.078 0.000 0.914 78 L HN 0.217 nan 8.230 nan 0.000 0.439 79 T N -0.175 114.138 114.554 -0.402 0.000 2.770 79 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 79 T C 2.064 176.645 174.700 -0.199 0.000 1.039 79 T CA 1.209 63.072 62.100 -0.395 0.000 1.142 79 T CB -0.174 68.212 68.868 -0.804 0.000 0.868 79 T HN 0.412 nan 8.240 nan 0.000 0.435 80 A N 1.489 124.174 122.820 -0.225 0.000 1.892 80 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 80 A C 2.246 179.840 177.584 0.016 0.000 1.188 80 A CA 1.552 53.530 52.037 -0.099 0.000 0.631 80 A CB -0.878 18.039 19.000 -0.138 0.000 0.822 80 A HN 0.419 nan 8.150 nan 0.000 0.447 81 L N -0.377 120.829 121.223 -0.028 0.000 2.056 81 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 81 L C 2.661 179.579 176.870 0.080 0.000 1.078 81 L CA 2.172 57.025 54.840 0.022 0.000 0.749 81 L CB -0.883 41.167 42.059 -0.014 0.000 0.901 81 L HN 0.348 nan 8.230 nan 0.000 0.433 82 A N -1.097 121.752 122.820 0.049 0.000 1.865 82 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 82 A C 2.323 179.981 177.584 0.124 0.000 1.191 82 A CA 2.080 54.158 52.037 0.069 0.000 0.623 82 A CB -1.371 17.654 19.000 0.042 0.000 0.826 82 A HN 0.634 nan 8.150 nan 0.000 0.444 83 Y N -0.293 120.032 120.300 0.042 0.000 2.070 83 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 83 Y C 2.438 178.433 175.900 0.159 0.000 1.148 83 Y CA 2.616 60.773 58.100 0.095 0.000 1.125 83 Y CB -0.787 37.718 38.460 0.075 0.000 0.975 83 Y HN 0.590 nan 8.280 nan 0.000 0.492 84 H N -0.774 118.397 119.070 0.169 0.000 2.353 84 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 84 H C 2.071 177.460 175.328 0.101 0.000 1.103 84 H CA 2.509 58.614 56.048 0.094 0.000 1.293 84 H CB -0.391 29.363 29.762 -0.013 0.000 1.372 84 H HN 0.262 nan 8.280 nan 0.000 0.501 85 V N -0.682 119.305 119.914 0.122 0.000 2.307 85 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 85 V C 2.517 178.589 176.094 -0.036 0.000 1.045 85 V CA 1.495 63.824 62.300 0.048 0.000 1.024 85 V CB -0.574 31.285 31.823 0.060 0.000 0.651 85 V HN 0.318 nan 8.190 nan 0.000 0.449 86 V N -0.158 119.718 119.914 -0.063 0.000 2.237 86 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 86 V C 2.436 178.415 176.094 -0.191 0.000 1.046 86 V CA 1.993 64.229 62.300 -0.106 0.000 1.007 86 V CB -0.665 31.106 31.823 -0.087 0.000 0.638 86 V HN 0.389 nan 8.190 nan 0.000 0.445 87 V N 1.123 120.844 119.914 -0.322 0.000 2.490 87 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 87 V C 2.622 178.493 176.094 -0.370 0.000 1.061 87 V CA 2.096 64.160 62.300 -0.394 0.000 1.064 87 V CB -1.423 30.047 31.823 -0.588 0.000 0.670 87 V HN 0.631 nan 8.190 nan 0.000 0.461 88 G N -0.312 108.314 108.800 -0.291 0.000 2.422 88 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 88 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 88 G C 1.554 176.350 174.900 -0.175 0.000 1.146 88 G CA 0.768 45.706 45.100 -0.270 0.000 0.769 88 G HN 0.482 nan 8.290 nan 0.000 0.547 89 I N 0.286 120.778 120.570 -0.129 0.000 2.439 89 I HA -0.099 4.070 4.170 -0.000 0.000 0.251 89 I C 2.819 178.878 176.117 -0.097 0.000 1.139 89 I CA 0.915 62.159 61.300 -0.093 0.000 1.438 89 I CB -0.243 37.722 38.000 -0.059 0.000 1.085 89 I HN 0.193 nan 8.210 nan 0.000 0.427 90 R N 0.423 120.846 120.500 -0.128 0.000 2.080 90 R HA -0.265 4.075 4.340 -0.000 0.000 0.236 90 R C 2.617 178.843 176.300 -0.122 0.000 1.137 90 R CA 1.784 57.804 56.100 -0.134 0.000 0.943 90 R CB -0.555 29.629 30.300 -0.192 0.000 0.846 90 R HN 0.328 nan 8.270 nan 0.000 0.431 91 H N 0.815 119.730 119.070 -0.259 0.000 2.265 91 H HA -0.167 4.389 4.556 -0.000 0.000 0.295 91 H C 2.102 177.276 175.328 -0.256 0.000 1.084 91 H CA 2.526 58.417 56.048 -0.262 0.000 1.261 91 H CB -0.361 29.196 29.762 -0.341 0.000 1.360 91 H HN 0.276 nan 8.280 nan 0.000 0.487 92 M N -0.539 118.997 119.600 -0.106 0.000 2.202 92 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 92 M C 2.633 178.718 176.300 -0.359 0.000 1.063 92 M CA 1.339 56.429 55.300 -0.350 0.000 1.097 92 M CB -0.154 32.217 32.600 -0.381 0.000 1.382 92 M HN 0.263 nan 8.290 nan 0.000 0.413 93 M N -0.855 118.675 119.600 -0.116 0.000 2.229 93 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 93 M C 2.120 178.424 176.300 0.006 0.000 1.063 93 M CA 1.450 56.780 55.300 0.051 0.000 1.114 93 M CB -0.228 32.424 32.600 0.087 0.000 1.387 93 M HN 0.320 nan 8.290 nan 0.000 0.420 94 M N -0.273 119.290 119.600 -0.062 0.000 2.156 94 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 94 M C 1.299 177.560 176.300 -0.066 0.000 1.067 94 M CA 1.265 56.527 55.300 -0.063 0.000 1.131 94 M CB -0.531 32.011 32.600 -0.097 0.000 1.368 94 M HN 0.106 nan 8.290 nan 0.000 0.416 95 D N -0.013 120.318 120.400 -0.114 0.000 2.265 95 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 95 D C 1.205 177.532 176.300 0.045 0.000 0.977 95 D CA 1.238 55.174 54.000 -0.108 0.000 0.871 95 D CB -0.019 40.632 40.800 -0.249 0.000 0.925 95 D HN 0.269 nan 8.370 nan 0.000 0.485 96 F N -0.929 118.946 119.950 -0.124 0.000 2.678 96 F HA 0.330 4.857 4.527 -0.000 0.000 0.305 96 F C 1.940 177.439 175.800 -0.502 0.000 1.090 96 F CA -0.121 57.711 58.000 -0.281 0.000 1.272 96 F CB 0.232 39.067 39.000 -0.276 0.000 1.060 96 F HN -0.011 nan 8.300 nan 0.000 0.576 97 G N -0.518 108.187 108.800 -0.159 0.000 2.176 97 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.253 97 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.253 97 G C 0.875 175.673 174.900 -0.170 0.000 0.979 97 G CA 0.385 45.378 45.100 -0.178 0.000 0.641 97 G HN 0.333 nan 8.290 nan 0.000 0.530 98 Y N -0.277 120.066 120.300 0.071 0.000 2.439 98 Y HA 0.448 4.998 4.550 -0.000 0.000 0.292 98 Y C 1.836 177.740 175.900 0.006 0.000 1.130 98 Y CA 0.468 58.591 58.100 0.039 0.000 1.254 98 Y CB 0.144 38.635 38.460 0.051 0.000 1.000 98 Y HN 0.318 nan 8.280 nan 0.000 0.554 99 L N 0.386 121.670 121.223 0.102 0.000 2.346 99 L HA 0.305 4.645 4.340 -0.000 0.000 0.274 99 L C -0.046 176.826 176.870 0.003 0.000 1.007 99 L CA -0.782 54.080 54.840 0.035 0.000 0.818 99 L CB 2.037 44.094 42.059 -0.003 0.000 1.284 99 L HN -0.019 nan 8.230 nan 0.000 0.424 100 E N 1.525 121.724 120.200 -0.002 0.000 2.383 100 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 100 E C -0.328 176.261 176.600 -0.018 0.000 1.050 100 E CA 0.035 56.431 56.400 -0.008 0.000 0.896 100 E CB 0.860 30.558 29.700 -0.003 0.000 0.982 100 E HN 0.505 nan 8.360 nan 0.000 0.424 101 E N 1.057 121.251 120.200 -0.011 0.000 2.423 101 E HA 0.019 4.369 4.350 -0.000 0.000 0.198 101 E C -0.065 176.546 176.600 0.019 0.000 1.038 101 E CA -0.161 56.233 56.400 -0.009 0.000 1.011 101 E CB 0.379 30.071 29.700 -0.013 0.000 1.118 101 E HN 0.471 nan 8.360 nan 0.000 0.451 102 T N -2.417 112.152 114.554 0.025 0.000 2.788 102 T HA 0.069 4.419 4.350 -0.000 0.000 0.287 102 T C 0.815 175.581 174.700 0.111 0.000 1.007 102 T CA -0.690 61.447 62.100 0.062 0.000 1.005 102 T CB 0.828 69.722 68.868 0.044 0.000 1.012 102 T HN -0.009 nan 8.240 nan 0.000 0.530 103 F N 1.200 121.136 119.950 -0.023 0.000 2.113 103 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 103 F C 2.328 178.115 175.800 -0.023 0.000 1.103 103 F CA 1.401 59.388 58.000 -0.022 0.000 1.248 103 F CB -0.605 38.387 39.000 -0.014 0.000 0.999 103 F HN 0.604 nan 8.300 nan 0.000 0.475 104 E N 0.649 120.807 120.200 -0.070 0.000 2.049 104 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 104 E C 2.408 178.907 176.600 -0.167 0.000 1.007 104 E CA 1.487 57.791 56.400 -0.160 0.000 0.809 104 E CB -1.139 28.528 29.700 -0.054 0.000 0.749 104 E HN 0.423 nan 8.360 nan 0.000 0.450 105 A N 0.828 123.592 122.820 -0.095 0.000 2.019 105 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 105 A C 2.399 179.909 177.584 -0.123 0.000 1.164 105 A CA 1.884 53.869 52.037 -0.088 0.000 0.644 105 A CB -0.877 18.095 19.000 -0.047 0.000 0.805 105 A HN 0.332 nan 8.150 nan 0.000 0.449 106 G N -0.190 108.523 108.800 -0.145 0.000 2.404 106 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 106 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 106 G C 1.659 176.421 174.900 -0.230 0.000 1.189 106 G CA 0.943 45.947 45.100 -0.160 0.000 0.789 106 G HN 0.542 nan 8.290 nan 0.000 0.533 107 K N 0.001 120.194 120.400 -0.344 0.000 2.020 107 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 107 K C 2.589 179.054 176.600 -0.225 0.000 1.050 107 K CA 1.324 57.421 56.287 -0.317 0.000 0.929 107 K CB -0.219 32.042 32.500 -0.399 0.000 0.714 107 K HN 0.130 nan 8.250 nan 0.000 0.443 108 R N 1.014 121.399 120.500 -0.192 0.000 2.094 108 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 108 R C 2.539 178.749 176.300 -0.151 0.000 1.137 108 R CA 2.341 58.357 56.100 -0.141 0.000 0.943 108 R CB -0.231 30.004 30.300 -0.108 0.000 0.850 108 R HN 0.326 nan 8.270 nan 0.000 0.433 109 S N -0.359 115.244 115.700 -0.162 0.000 2.402 109 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 109 S C 2.131 176.577 174.600 -0.256 0.000 1.021 109 S CA 0.774 58.871 58.200 -0.172 0.000 0.974 109 S CB -0.148 62.964 63.200 -0.146 0.000 0.800 109 S HN 0.443 nan 8.310 nan 0.000 0.484 110 A N 2.281 124.912 122.820 -0.316 0.000 1.933 110 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 110 A C 2.248 179.352 177.584 -0.801 0.000 1.175 110 A CA 1.521 53.240 52.037 -0.530 0.000 0.628 110 A CB -0.510 18.235 19.000 -0.425 0.000 0.814 110 A HN 0.602 nan 8.150 nan 0.000 0.444 111 K N -0.455 119.685 120.400 -0.433 0.000 2.007 111 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 111 K C 1.754 178.263 176.600 -0.153 0.000 1.047 111 K CA 1.416 57.556 56.287 -0.245 0.000 0.937 111 K CB -0.339 32.112 32.500 -0.081 0.000 0.718 111 K HN 0.477 nan 8.250 nan 0.000 0.438 112 I N 1.226 121.712 120.570 -0.140 0.000 2.423 112 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 112 I C 2.151 178.219 176.117 -0.081 0.000 1.151 112 I CA 0.916 62.169 61.300 -0.079 0.000 1.421 112 I CB -0.193 37.760 38.000 -0.077 0.000 1.079 112 I HN 0.099 nan 8.210 nan 0.000 0.431 113 S N 0.590 116.181 115.700 -0.182 0.000 2.356 113 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 113 S C 1.809 176.438 174.600 0.047 0.000 1.032 113 S CA 1.318 59.426 58.200 -0.154 0.000 1.005 113 S CB -0.278 62.735 63.200 -0.312 0.000 0.867 113 S HN 0.266 nan 8.310 nan 0.000 0.449 114 F N 1.482 121.465 119.950 0.055 0.000 2.095 114 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 114 F C 2.457 178.307 175.800 0.084 0.000 1.104 114 F CA -0.011 58.057 58.000 0.114 0.000 1.232 114 F CB -1.515 37.549 39.000 0.107 0.000 0.987 114 F HN 0.007 nan 8.300 nan 0.000 0.475 115 V N 0.618 120.673 119.914 0.236 0.000 2.261 115 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 115 V C 2.479 178.640 176.094 0.112 0.000 1.047 115 V CA 1.858 64.244 62.300 0.144 0.000 1.015 115 V CB -0.684 31.192 31.823 0.090 0.000 0.642 115 V HN 0.256 nan 8.190 nan 0.000 0.446 116 I N -0.168 120.451 120.570 0.081 0.000 2.315 116 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 116 I C 2.446 178.615 176.117 0.087 0.000 1.125 116 I CA 1.905 63.241 61.300 0.061 0.000 1.392 116 I CB -0.642 37.373 38.000 0.025 0.000 1.065 116 I HN 0.353 nan 8.210 nan 0.000 0.424 117 T N 0.199 114.834 114.554 0.134 0.000 2.770 117 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 117 T C 2.042 176.830 174.700 0.146 0.000 1.039 117 T CA 1.078 63.276 62.100 0.163 0.000 1.142 117 T CB -0.173 68.867 68.868 0.287 0.000 0.868 117 T HN 0.088 nan 8.240 nan 0.000 0.435 118 V N 1.443 121.449 119.914 0.155 0.000 2.332 118 V HA -0.164 3.955 4.120 -0.000 0.000 0.248 118 V C 2.633 178.803 176.094 0.127 0.000 1.055 118 V CA 1.391 63.776 62.300 0.141 0.000 1.038 118 V CB -0.648 31.253 31.823 0.129 0.000 0.651 118 V HN 0.307 nan 8.190 nan 0.000 0.450 119 V N -0.330 119.646 119.914 0.104 0.000 2.343 119 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 119 V C 2.245 178.393 176.094 0.090 0.000 1.051 119 V CA 2.008 64.359 62.300 0.085 0.000 1.036 119 V CB -0.476 31.386 31.823 0.065 0.000 0.654 119 V HN 0.460 nan 8.190 nan 0.000 0.451 120 L N -0.458 120.818 121.223 0.090 0.000 2.093 120 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 120 L C 2.676 179.612 176.870 0.111 0.000 1.085 120 L CA 1.678 56.569 54.840 0.085 0.000 0.755 120 L CB -0.671 41.428 42.059 0.068 0.000 0.904 120 L HN 0.363 nan 8.230 nan 0.000 0.435 121 S N 0.078 115.858 115.700 0.134 0.000 2.382 121 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 121 S C 1.954 176.775 174.600 0.369 0.000 1.027 121 S CA 1.030 59.353 58.200 0.205 0.000 0.991 121 S CB -0.082 63.244 63.200 0.211 0.000 0.823 121 S HN 0.262 nan 8.310 nan 0.000 0.469 122 L N 0.839 122.209 121.223 0.245 0.000 1.973 122 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 122 L C 2.384 179.346 176.870 0.154 0.000 1.073 122 L CA 1.247 56.196 54.840 0.183 0.000 0.746 122 L CB -0.843 41.278 42.059 0.104 0.000 0.891 122 L HN 0.306 nan 8.230 nan 0.000 0.433 123 L N -0.006 121.289 121.223 0.119 0.000 2.270 123 L HA -0.267 4.073 4.340 -0.000 0.000 0.217 123 L C 2.725 179.674 176.870 0.130 0.000 1.107 123 L CA 1.011 55.911 54.840 0.101 0.000 0.772 123 L CB -0.795 41.311 42.059 0.078 0.000 0.902 123 L HN 0.317 nan 8.230 nan 0.000 0.439 124 A N 0.179 123.109 122.820 0.183 0.000 1.855 124 A HA -0.002 4.317 4.320 -0.000 0.000 0.213 124 A C 2.461 180.224 177.584 0.298 0.000 1.195 124 A CA 1.264 53.434 52.037 0.221 0.000 0.610 124 A CB -1.169 17.959 19.000 0.214 0.000 0.837 124 A HN 0.382 nan 8.150 nan 0.000 0.444 125 G N -0.396 108.630 108.800 0.377 0.000 2.469 125 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 125 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 125 G C 1.500 176.523 174.900 0.206 0.000 1.150 125 G CA 1.310 46.556 45.100 0.244 0.000 0.763 125 G HN 0.312 nan 8.290 nan 0.000 0.561 126 V N 0.468 120.467 119.914 0.142 0.000 2.594 126 V HA -0.064 4.056 4.120 -0.000 0.000 0.253 126 V C 2.654 178.840 176.094 0.153 0.000 1.069 126 V CA 1.485 63.855 62.300 0.116 0.000 1.082 126 V CB -0.130 31.727 31.823 0.056 0.000 0.680 126 V HN 0.396 nan 8.190 nan 0.000 0.469 127 L N -0.792 120.522 121.223 0.151 0.000 2.395 127 L HA -0.012 4.328 4.340 -0.000 0.000 0.218 127 L C 1.764 178.721 176.870 0.146 0.000 1.130 127 L CA 0.835 55.754 54.840 0.132 0.000 0.826 127 L CB 0.256 42.381 42.059 0.111 0.000 0.941 127 L HN 0.202 nan 8.230 nan 0.000 0.451 128 V N -2.432 117.596 119.914 0.190 0.000 3.645 128 V HA 0.021 4.141 4.120 -0.000 0.000 0.275 128 V C 0.609 176.819 176.094 0.193 0.000 1.356 128 V CA -0.300 62.104 62.300 0.174 0.000 1.051 128 V CB -0.264 31.675 31.823 0.194 0.000 0.828 128 V HN 0.340 nan 8.190 nan 0.000 0.441 129 W N 0.000 121.333 121.300 0.056 0.000 2.388 129 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 129 W CA 0.000 57.369 57.345 0.040 0.000 1.226 129 W CB 0.000 29.469 29.460 0.015 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535