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 2e83_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN VWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 2 L N 3.935 125.082 121.223 -0.126 0.000 2.264 2 L HA 0.555 4.894 4.340 -0.000 0.000 0.289 2 L C -2.095 174.794 176.870 0.031 0.000 1.044 2 L CA -1.740 52.925 54.840 -0.292 0.000 0.807 2 L CB 0.789 42.493 42.059 -0.591 0.000 1.192 2 L HN 0.128 nan 8.230 nan 0.000 0.425 3 P HA 0.153 nan 4.420 nan 0.000 0.278 3 P C 0.744 178.254 177.300 0.350 0.000 1.258 3 P CA -0.475 62.733 63.100 0.181 0.000 0.811 3 P CB 1.258 33.069 31.700 0.186 0.000 1.063 4 G N 0.787 109.784 108.800 0.328 0.000 2.469 4 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.220 4 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.220 4 G C 1.251 176.348 174.900 0.328 0.000 1.136 4 G CA 1.292 46.605 45.100 0.355 0.000 0.759 4 G HN 0.538 nan 8.290 nan 0.000 0.562 5 T N 0.646 115.372 114.554 0.287 0.000 2.833 5 T HA -0.139 4.210 4.350 -0.000 0.000 0.269 5 T C 1.889 176.739 174.700 0.250 0.000 1.054 5 T CA 1.130 63.413 62.100 0.304 0.000 1.135 5 T CB -0.269 68.852 68.868 0.422 0.000 0.869 5 T HN 0.353 nan 8.240 nan 0.000 0.466 6 F N 1.264 121.088 119.950 -0.209 0.000 2.134 6 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 6 F C 1.608 177.155 175.800 -0.421 0.000 1.097 6 F CA 1.153 58.721 58.000 -0.721 0.000 1.264 6 F CB -0.492 37.770 39.000 -1.230 0.000 1.001 6 F HN 0.090 nan 8.300 nan 0.000 0.479 7 F N 0.943 120.836 119.950 -0.096 0.000 2.234 7 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 7 F C 2.407 178.123 175.800 -0.141 0.000 1.087 7 F CA 1.184 59.093 58.000 -0.153 0.000 1.340 7 F CB -0.693 38.319 39.000 0.020 0.000 1.031 7 F HN -0.027 nan 8.300 nan 0.000 0.500 8 E N 0.238 120.492 120.200 0.091 0.000 2.077 8 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 8 E C 2.616 179.207 176.600 -0.015 0.000 0.989 8 E CA 1.027 57.460 56.400 0.055 0.000 0.800 8 E CB -0.774 28.979 29.700 0.089 0.000 0.746 8 E HN 0.221 nan 8.360 nan 0.000 0.452 9 V N 1.664 121.536 119.914 -0.069 0.000 2.332 9 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 9 V C 2.454 178.450 176.094 -0.162 0.000 1.055 9 V CA 1.336 63.579 62.300 -0.095 0.000 1.038 9 V CB -0.500 31.268 31.823 -0.092 0.000 0.651 9 V HN 0.240 nan 8.190 nan 0.000 0.450 10 L N -0.550 120.497 121.223 -0.293 0.000 2.362 10 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 10 L C 2.271 179.095 176.870 -0.077 0.000 1.134 10 L CA 1.203 55.905 54.840 -0.230 0.000 0.807 10 L CB -0.569 41.299 42.059 -0.318 0.000 0.927 10 L HN 0.339 nan 8.230 nan 0.000 0.447 11 K N -0.266 120.108 120.400 -0.043 0.000 2.486 11 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 11 K C 0.215 176.811 176.600 -0.007 0.000 1.033 11 K CA 0.249 56.533 56.287 -0.005 0.000 1.004 11 K CB 0.068 32.575 32.500 0.011 0.000 0.798 11 K HN 0.363 nan 8.250 nan 0.000 0.495 12 N N 1.136 119.826 118.700 -0.017 0.000 2.335 12 N HA 0.108 4.847 4.740 -0.000 0.000 0.304 12 N C -0.868 174.639 175.510 -0.006 0.000 1.135 12 N CA -0.484 52.561 53.050 -0.009 0.000 0.817 12 N CB 2.030 40.515 38.487 -0.003 0.000 1.294 12 N HN -0.067 nan 8.380 nan 0.000 0.497 13 E N -0.123 120.074 120.200 -0.004 0.000 2.349 13 E HA 0.647 4.997 4.350 -0.000 0.000 0.262 13 E C -0.174 176.459 176.600 0.055 0.000 1.088 13 E CA -0.126 56.278 56.400 0.007 0.000 0.899 13 E CB 0.838 30.507 29.700 -0.051 0.000 1.044 13 E HN 0.725 nan 8.360 nan 0.000 0.420 14 G N 0.161 109.043 108.800 0.137 0.000 2.322 14 G HA2 0.331 4.290 3.960 -0.000 0.000 0.295 14 G HA3 0.331 4.290 3.960 -0.000 0.000 0.295 14 G C -1.678 173.338 174.900 0.194 0.000 1.369 14 G CA -0.473 44.716 45.100 0.148 0.000 0.821 14 G HN 0.430 nan 8.290 nan 0.000 0.536 15 V N 0.653 120.599 119.914 0.054 0.000 2.347 15 V HA 0.514 4.634 4.120 -0.000 0.000 0.280 15 V C 0.356 176.395 176.094 -0.092 0.000 1.021 15 V CA -0.629 61.606 62.300 -0.109 0.000 0.847 15 V CB 1.126 32.840 31.823 -0.180 0.000 0.990 15 V HN 0.630 nan 8.190 nan 0.000 0.444 16 V N 4.190 124.034 119.914 -0.116 0.000 2.607 16 V HA 0.742 4.861 4.120 -0.000 0.000 0.289 16 V C 0.548 176.581 176.094 -0.102 0.000 1.053 16 V CA -0.248 62.009 62.300 -0.071 0.000 0.996 16 V CB 1.554 33.351 31.823 -0.043 0.000 0.995 16 V HN 0.983 nan 8.190 nan 0.000 0.476 17 A N 5.850 128.631 122.820 -0.064 0.000 2.343 17 A HA 0.879 5.199 4.320 -0.000 0.000 0.316 17 A C -0.835 176.720 177.584 -0.049 0.000 1.104 17 A CA -0.538 51.454 52.037 -0.076 0.000 0.768 17 A CB 0.837 19.795 19.000 -0.069 0.000 1.213 17 A HN 0.747 nan 8.150 nan 0.000 0.456 18 I N 2.137 122.672 120.570 -0.059 0.000 2.410 18 I HA 0.519 4.689 4.170 -0.000 0.000 0.286 18 I C 0.370 176.466 176.117 -0.035 0.000 1.009 18 I CA -0.384 60.896 61.300 -0.032 0.000 1.111 18 I CB 1.918 39.906 38.000 -0.020 0.000 1.262 18 I HN 0.708 nan 8.210 nan 0.000 0.443 19 A N 4.657 127.469 122.820 -0.014 0.000 2.305 19 A HA 0.852 5.172 4.320 -0.000 0.000 0.322 19 A C 0.035 177.638 177.584 0.032 0.000 1.187 19 A CA -0.360 51.675 52.037 -0.004 0.000 0.825 19 A CB 0.854 19.852 19.000 -0.003 0.000 1.164 19 A HN 0.714 nan 8.150 nan 0.000 0.498 20 T N -0.304 114.287 114.554 0.062 0.000 2.916 20 T HA 0.594 4.944 4.350 -0.000 0.000 0.292 20 T C -0.456 174.293 174.700 0.081 0.000 1.064 20 T CA -0.767 61.383 62.100 0.084 0.000 1.011 20 T CB 1.391 70.333 68.868 0.123 0.000 1.152 20 T HN 0.550 nan 8.240 nan 0.000 0.510 21 Q N 0.586 120.425 119.800 0.065 0.000 2.314 21 Q HA 0.585 4.925 4.340 -0.000 0.000 0.257 21 Q C 0.203 176.233 176.000 0.049 0.000 0.975 21 Q CA -0.001 55.833 55.803 0.051 0.000 0.933 21 Q CB 0.365 29.125 28.738 0.036 0.000 1.195 21 Q HN 1.018 nan 8.270 nan 0.000 0.426 22 G N 2.676 111.504 108.800 0.047 0.000 2.557 22 G HA2 0.182 4.141 3.960 -0.000 0.000 0.302 22 G HA3 0.182 4.141 3.960 -0.000 0.000 0.302 22 G C -0.041 174.864 174.900 0.008 0.000 1.311 22 G CA -0.443 44.669 45.100 0.020 0.000 1.030 22 G HN 0.794 nan 8.290 nan 0.000 0.509 23 E N -0.495 119.701 120.200 -0.007 0.000 2.106 23 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 23 E C 0.559 177.158 176.600 -0.002 0.000 0.984 23 E CA 1.077 57.473 56.400 -0.007 0.000 0.806 23 E CB 0.231 29.922 29.700 -0.015 0.000 0.750 23 E HN 0.387 nan 8.360 nan 0.000 0.458 24 D N -0.670 119.729 120.400 -0.002 0.000 2.440 24 D HA 0.231 4.871 4.640 -0.000 0.000 0.216 24 D C 0.522 176.828 176.300 0.010 0.000 1.150 24 D CA 0.302 54.303 54.000 0.001 0.000 0.832 24 D CB 1.483 42.281 40.800 -0.003 0.000 0.992 24 D HN 0.165 nan 8.370 nan 0.000 0.502 25 G N 1.382 110.192 108.800 0.017 0.000 2.359 25 G HA2 0.106 4.066 3.960 -0.000 0.000 0.293 25 G HA3 0.106 4.066 3.960 -0.000 0.000 0.293 25 G C -3.075 171.850 174.900 0.042 0.000 1.300 25 G CA -0.986 44.129 45.100 0.026 0.000 0.888 25 G HN -0.207 nan 8.290 nan 0.000 0.541 26 P HA 0.384 nan 4.420 nan 0.000 0.274 26 P C -0.975 176.405 177.300 0.133 0.000 1.246 26 P CA 0.237 63.379 63.100 0.069 0.000 0.795 26 P CB 1.186 32.911 31.700 0.042 0.000 1.006 27 H N 0.187 119.262 119.070 0.009 0.000 2.731 27 H HA 0.738 5.294 4.556 -0.000 0.000 0.368 27 H C -1.480 173.852 175.328 0.007 0.000 1.168 27 H CA -0.852 55.201 56.048 0.008 0.000 1.181 27 H CB 1.177 30.947 29.762 0.015 0.000 1.743 27 H HN 0.223 nan 8.280 nan 0.000 0.547 28 L N 4.510 125.385 121.223 -0.580 0.000 2.505 28 L HA 0.564 4.904 4.340 -0.000 0.000 0.266 28 L C -1.437 175.153 176.870 -0.467 0.000 0.954 28 L CA -0.580 54.043 54.840 -0.362 0.000 0.852 28 L CB 1.267 43.209 42.059 -0.195 0.000 1.282 28 L HN 0.569 nan 8.230 nan 0.000 0.403 29 V N 1.597 121.342 119.914 -0.282 0.000 3.156 29 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 29 V C -0.785 175.214 176.094 -0.159 0.000 1.208 29 V CA -0.827 61.349 62.300 -0.207 0.000 1.063 29 V CB 2.356 34.107 31.823 -0.120 0.000 1.098 29 V HN 0.839 nan 8.190 nan 0.000 0.452 30 N N -0.745 117.851 118.700 -0.173 0.000 2.312 30 N HA 0.876 5.616 4.740 -0.000 0.000 0.296 30 N C -1.047 174.322 175.510 -0.235 0.000 1.193 30 N CA -0.561 52.352 53.050 -0.227 0.000 0.773 30 N CB 2.576 40.866 38.487 -0.328 0.000 1.435 30 N HN 1.051 nan 8.380 nan 0.000 0.484 31 V N -2.866 116.894 119.914 -0.258 0.000 3.181 31 V HA 0.656 4.776 4.120 -0.000 0.000 0.308 31 V C -1.471 174.402 176.094 -0.369 0.000 1.214 31 V CA -1.159 60.986 62.300 -0.258 0.000 1.053 31 V CB 1.060 32.874 31.823 -0.015 0.000 1.069 31 V HN 0.672 nan 8.190 nan 0.000 0.441 32 W N 1.071 122.139 121.300 -0.388 0.000 2.251 32 W HA 0.478 5.137 4.660 -0.001 0.000 0.329 32 W C 1.440 177.823 176.519 -0.226 0.000 1.234 32 W CA 0.034 57.129 57.345 -0.418 0.000 1.228 32 W CB 0.485 29.477 29.460 -0.780 0.000 1.135 32 W HN 0.709 nan 8.180 nan 0.000 0.576 33 N N 0.702 119.483 118.700 0.134 0.000 2.091 33 N HA -0.250 4.490 4.740 -0.000 0.000 0.193 33 N C 1.902 177.467 175.510 0.091 0.000 1.021 33 N CA 2.186 55.272 53.050 0.061 0.000 0.862 33 N CB -0.665 37.840 38.487 0.030 0.000 1.018 33 N HN 0.429 nan 8.380 nan 0.000 0.429 34 S N -1.124 114.654 115.700 0.130 0.000 2.555 34 S HA -0.027 4.443 4.470 -0.000 0.000 0.230 34 S C 1.716 176.565 174.600 0.415 0.000 0.978 34 S CA 0.305 58.623 58.200 0.198 0.000 0.934 34 S CB -0.605 62.690 63.200 0.157 0.000 0.766 34 S HN 0.475 nan 8.310 nan 0.000 0.533 35 Y N 0.406 120.813 120.300 0.179 0.000 2.490 35 Y HA 0.280 4.830 4.550 0.000 0.000 0.285 35 Y C 0.312 176.267 175.900 0.091 0.000 1.117 35 Y CA -0.835 57.347 58.100 0.137 0.000 1.262 35 Y CB 0.139 38.607 38.460 0.013 0.000 1.043 35 Y HN 0.219 nan 8.280 nan 0.000 0.553 36 L N 1.722 123.081 121.223 0.227 0.000 2.455 36 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 36 L C -0.040 176.911 176.870 0.134 0.000 1.174 36 L CA 0.635 55.557 54.840 0.136 0.000 0.869 36 L CB 0.260 42.370 42.059 0.085 0.000 1.130 36 L HN -0.091 nan 8.230 nan 0.000 0.474 37 K N 2.691 123.158 120.400 0.113 0.000 2.394 37 K HA 0.537 4.856 4.320 -0.000 0.000 0.260 37 K C -1.376 175.289 176.600 0.107 0.000 0.967 37 K CA -0.405 55.946 56.287 0.107 0.000 0.855 37 K CB 1.173 33.720 32.500 0.078 0.000 1.101 37 K HN 0.272 nan 8.250 nan 0.000 0.433 38 V N 6.355 126.362 119.914 0.156 0.000 2.407 38 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 38 V C 0.029 176.208 176.094 0.142 0.000 1.037 38 V CA -0.720 61.691 62.300 0.185 0.000 0.900 38 V CB 0.804 32.845 31.823 0.363 0.000 0.983 38 V HN 0.648 nan 8.190 nan 0.000 0.459 39 L N 2.670 123.949 121.223 0.094 0.000 2.332 39 L HA 0.606 4.946 4.340 -0.000 0.000 0.269 39 L C -0.040 176.864 176.870 0.057 0.000 1.016 39 L CA -1.151 53.726 54.840 0.061 0.000 0.809 39 L CB 1.203 43.283 42.059 0.035 0.000 1.280 39 L HN 0.472 nan 8.230 nan 0.000 0.447 40 D N 1.005 121.427 120.400 0.036 0.000 2.478 40 D HA 0.204 4.844 4.640 -0.000 0.000 0.234 40 D C 0.986 177.298 176.300 0.021 0.000 1.154 40 D CA 1.411 55.426 54.000 0.025 0.000 0.874 40 D CB 0.699 41.506 40.800 0.012 0.000 1.198 40 D HN 0.834 nan 8.370 nan 0.000 0.455 41 G N 1.906 110.715 108.800 0.016 0.000 2.171 41 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.238 41 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.238 41 G C 0.233 175.135 174.900 0.002 0.000 1.039 41 G CA 0.067 45.172 45.100 0.008 0.000 0.759 41 G HN 0.598 nan 8.290 nan 0.000 0.501 42 N N -1.570 117.132 118.700 0.005 0.000 2.754 42 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 42 N C 0.319 175.810 175.510 -0.031 0.000 1.093 42 N CA 1.767 54.804 53.050 -0.021 0.000 0.699 42 N CB -0.852 37.613 38.487 -0.035 0.000 1.016 42 N HN 0.896 nan 8.380 nan 0.000 0.552 43 R N 0.295 120.792 120.500 -0.006 0.000 2.393 43 R HA 0.604 4.944 4.340 -0.000 0.000 0.310 43 R C 0.262 176.564 176.300 0.004 0.000 0.968 43 R CA -0.505 55.590 56.100 -0.009 0.000 0.867 43 R CB 1.428 31.729 30.300 0.002 0.000 1.124 43 R HN 0.122 nan 8.270 nan 0.000 0.450 44 I N 3.360 123.923 120.570 -0.012 0.000 2.354 44 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 44 I C -0.462 175.654 176.117 -0.003 0.000 0.989 44 I CA -0.979 60.330 61.300 0.014 0.000 1.188 44 I CB 1.878 39.886 38.000 0.013 0.000 1.342 44 I HN 0.205 nan 8.210 nan 0.000 0.457 45 V N 6.950 126.871 119.914 0.011 0.000 2.459 45 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 45 V C -0.105 175.980 176.094 -0.015 0.000 1.029 45 V CA -0.705 61.583 62.300 -0.019 0.000 0.874 45 V CB 1.945 33.758 31.823 -0.016 0.000 0.985 45 V HN 0.535 nan 8.190 nan 0.000 0.438 46 V N 2.789 122.672 119.914 -0.052 0.000 2.823 46 V HA 0.762 4.882 4.120 -0.000 0.000 0.312 46 V C -2.739 173.299 176.094 -0.093 0.000 1.072 46 V CA -2.678 59.597 62.300 -0.042 0.000 0.937 46 V CB 2.181 34.000 31.823 -0.007 0.000 1.013 46 V HN 0.691 nan 8.190 nan 0.000 0.430 47 P HA 0.262 nan 4.420 nan 0.000 0.276 47 P C -0.605 176.697 177.300 0.004 0.000 1.235 47 P CA 0.024 62.953 63.100 -0.285 0.000 0.772 47 P CB 1.454 32.611 31.700 -0.906 0.000 0.871 48 V N 3.983 123.940 119.914 0.071 0.000 2.347 48 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 48 V C 1.421 177.715 176.094 0.334 0.000 1.021 48 V CA 0.312 62.745 62.300 0.223 0.000 0.847 48 V CB 0.882 32.844 31.823 0.232 0.000 0.990 48 V HN 0.793 nan 8.190 nan 0.000 0.444 49 G N 3.206 112.289 108.800 0.472 0.000 2.570 49 G HA2 0.284 4.244 3.960 -0.000 0.000 0.209 49 G HA3 0.284 4.244 3.960 -0.000 0.000 0.209 49 G C 0.996 175.996 174.900 0.167 0.000 1.168 49 G CA 0.863 46.223 45.100 0.433 0.000 0.831 49 G HN 0.810 nan 8.290 nan 0.000 0.564 50 G N -0.466 108.377 108.800 0.070 0.000 2.766 50 G HA2 0.329 4.289 3.960 -0.000 0.000 0.206 50 G HA3 0.329 4.289 3.960 -0.000 0.000 0.206 50 G C 0.739 175.470 174.900 -0.283 0.000 2.072 50 G CA 0.197 45.249 45.100 -0.080 0.000 0.798 50 G HN 0.302 nan 8.290 nan 0.000 0.703 51 M N 1.188 120.748 119.600 -0.065 0.000 2.302 51 M HA -0.186 4.294 4.480 -0.000 0.000 0.200 51 M C 0.892 177.134 176.300 -0.097 0.000 0.366 51 M CA 0.244 55.559 55.300 0.025 0.000 0.440 51 M CB -1.390 31.323 32.600 0.188 0.000 1.475 51 M HN 0.550 nan 8.290 nan 0.000 0.905 52 H N -0.140 118.959 119.070 0.048 0.000 2.372 52 H HA 0.003 4.558 4.556 -0.001 0.000 0.301 52 H C 2.067 177.359 175.328 -0.061 0.000 1.065 52 H CA 1.714 57.744 56.048 -0.031 0.000 1.364 52 H CB 0.048 29.799 29.762 -0.018 0.000 1.406 52 H HN 0.582 nan 8.280 nan 0.000 0.521 53 K N 0.651 121.095 120.400 0.075 0.000 2.057 53 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 53 K C 1.989 178.587 176.600 -0.004 0.000 1.050 53 K CA 1.422 57.679 56.287 -0.050 0.000 0.935 53 K CB 0.169 32.511 32.500 -0.262 0.000 0.715 53 K HN 0.061 nan 8.250 nan 0.000 0.439 54 T N 0.966 115.595 114.554 0.124 0.000 2.746 54 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 54 T C 1.619 176.367 174.700 0.080 0.000 1.039 54 T CA 1.666 63.882 62.100 0.193 0.000 1.142 54 T CB -0.149 68.883 68.868 0.273 0.000 0.866 54 T HN 0.439 nan 8.240 nan 0.000 0.444 55 E N 0.755 120.861 120.200 -0.157 0.000 2.077 55 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 55 E C 2.383 178.808 176.600 -0.290 0.000 0.989 55 E CA 0.941 56.960 56.400 -0.636 0.000 0.800 55 E CB -0.200 28.846 29.700 -1.091 0.000 0.746 55 E HN 0.470 nan 8.360 nan 0.000 0.452 56 A N 1.183 123.909 122.820 -0.157 0.000 1.933 56 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 56 A C 1.908 179.465 177.584 -0.044 0.000 1.175 56 A CA 1.631 53.615 52.037 -0.089 0.000 0.628 56 A CB -0.583 18.378 19.000 -0.064 0.000 0.814 56 A HN 0.262 nan 8.150 nan 0.000 0.444 57 N N 0.134 118.825 118.700 -0.016 0.000 2.142 57 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 57 N C 1.631 177.168 175.510 0.044 0.000 1.023 57 N CA 1.546 54.609 53.050 0.022 0.000 0.852 57 N CB -0.648 37.873 38.487 0.056 0.000 0.998 57 N HN 0.237 nan 8.380 nan 0.000 0.424 58 V N 1.540 121.498 119.914 0.075 0.000 2.490 58 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 58 V C 2.301 178.440 176.094 0.076 0.000 1.061 58 V CA 1.585 63.958 62.300 0.121 0.000 1.064 58 V CB -0.950 31.044 31.823 0.285 0.000 0.670 58 V HN 0.294 nan 8.190 nan 0.000 0.461 59 A N -0.082 122.752 122.820 0.023 0.000 2.024 59 A HA -0.212 4.107 4.320 -0.000 0.000 0.220 59 A C 2.359 179.953 177.584 0.015 0.000 1.164 59 A CA 1.863 53.905 52.037 0.009 0.000 0.643 59 A CB -0.333 18.649 19.000 -0.031 0.000 0.806 59 A HN 0.576 nan 8.150 nan 0.000 0.451 60 R N -1.863 118.646 120.500 0.016 0.000 2.279 60 R HA 0.135 4.475 4.340 -0.000 0.000 0.195 60 R C -0.565 175.748 176.300 0.022 0.000 0.905 60 R CA 0.569 56.678 56.100 0.014 0.000 1.044 60 R CB 0.533 30.837 30.300 0.006 0.000 1.056 60 R HN 0.355 nan 8.270 nan 0.000 0.535 61 D N 0.653 121.072 120.400 0.032 0.000 2.616 61 D HA -0.029 4.611 4.640 -0.000 0.000 0.238 61 D C 0.232 176.562 176.300 0.050 0.000 1.354 61 D CA -0.166 53.855 54.000 0.035 0.000 0.970 61 D CB 1.299 42.118 40.800 0.032 0.000 1.369 61 D HN 0.048 nan 8.370 nan 0.000 0.585 62 E N 3.374 123.603 120.200 0.048 0.000 2.482 62 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 62 E C -0.236 176.394 176.600 0.050 0.000 1.047 62 E CA 0.100 56.536 56.400 0.060 0.000 0.869 62 E CB 0.127 29.858 29.700 0.052 0.000 0.836 62 E HN 0.363 nan 8.360 nan 0.000 0.520 63 R N 1.243 121.766 120.500 0.039 0.000 2.316 63 R HA 0.304 4.644 4.340 -0.000 0.000 0.314 63 R C 0.125 176.445 176.300 0.034 0.000 1.069 63 R CA -0.167 55.951 56.100 0.030 0.000 0.959 63 R CB 1.381 31.695 30.300 0.023 0.000 0.987 63 R HN 0.079 nan 8.270 nan 0.000 0.446 64 V N 0.791 120.722 119.914 0.027 0.000 3.074 64 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 64 V C -0.954 175.149 176.094 0.015 0.000 1.117 64 V CA -1.251 61.065 62.300 0.027 0.000 1.014 64 V CB 1.921 33.762 31.823 0.030 0.000 1.057 64 V HN 0.396 nan 8.190 nan 0.000 0.438 65 L N 3.234 124.466 121.223 0.014 0.000 2.346 65 L HA 0.769 5.109 4.340 -0.000 0.000 0.274 65 L C -0.263 176.613 176.870 0.009 0.000 1.007 65 L CA -0.403 54.444 54.840 0.011 0.000 0.818 65 L CB 1.771 43.837 42.059 0.011 0.000 1.284 65 L HN 0.948 nan 8.230 nan 0.000 0.424 66 M N 2.338 121.947 119.600 0.015 0.000 2.327 66 M HA 0.691 5.171 4.480 -0.000 0.000 0.298 66 M C -1.165 175.163 176.300 0.047 0.000 1.065 66 M CA -0.220 55.093 55.300 0.022 0.000 0.916 66 M CB 2.091 34.704 32.600 0.023 0.000 1.630 66 M HN 0.756 nan 8.290 nan 0.000 0.442 67 T N 3.519 118.098 114.554 0.042 0.000 2.908 67 T HA 0.861 5.211 4.350 -0.000 0.000 0.290 67 T C -0.653 174.088 174.700 0.068 0.000 1.034 67 T CA -0.797 61.344 62.100 0.068 0.000 1.010 67 T CB 1.813 70.704 68.868 0.038 0.000 1.068 67 T HN 0.936 nan 8.240 nan 0.000 0.481 68 L N -1.469 119.821 121.223 0.112 0.000 2.775 68 L HA 0.964 5.304 4.340 -0.000 0.000 0.263 68 L C -0.530 176.413 176.870 0.122 0.000 1.017 68 L CA -0.965 53.927 54.840 0.086 0.000 0.891 68 L CB 1.412 43.510 42.059 0.066 0.000 1.482 68 L HN 1.159 nan 8.230 nan 0.000 0.410 69 G N -0.291 108.554 108.800 0.075 0.000 2.489 69 G HA2 0.606 4.566 3.960 -0.000 0.000 0.305 69 G HA3 0.606 4.566 3.960 -0.000 0.000 0.305 69 G C -1.912 173.015 174.900 0.045 0.000 1.311 69 G CA -0.001 45.148 45.100 0.081 0.000 0.813 69 G HN 0.960 nan 8.290 nan 0.000 0.480 70 S N -1.448 114.276 115.700 0.040 0.000 2.548 70 S HA 0.414 4.883 4.470 -0.000 0.000 0.278 70 S C 0.634 175.247 174.600 0.021 0.000 1.150 70 S CA -0.496 57.720 58.200 0.027 0.000 0.907 70 S CB 1.646 64.860 63.200 0.022 0.000 1.108 70 S HN 0.587 nan 8.310 nan 0.000 0.459 71 R N 2.378 122.887 120.500 0.015 0.000 2.237 71 R HA 0.040 4.380 4.340 -0.000 0.000 0.219 71 R C 0.907 177.214 176.300 0.012 0.000 1.080 71 R CA 0.915 57.021 56.100 0.010 0.000 0.995 71 R CB -0.159 30.146 30.300 0.008 0.000 0.875 71 R HN 0.605 nan 8.270 nan 0.000 0.462 72 K N 0.135 120.544 120.400 0.015 0.000 2.404 72 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 72 K C 0.040 176.652 176.600 0.021 0.000 1.023 72 K CA 0.154 56.450 56.287 0.015 0.000 1.094 72 K CB 0.849 33.356 32.500 0.012 0.000 0.841 72 K HN -0.132 nan 8.250 nan 0.000 0.523 73 V N 1.599 121.530 119.914 0.028 0.000 2.495 73 V HA 0.372 4.492 4.120 -0.000 0.000 0.298 73 V C -0.163 175.952 176.094 0.034 0.000 1.031 73 V CA -1.325 60.999 62.300 0.040 0.000 0.871 73 V CB 1.427 33.289 31.823 0.064 0.000 0.988 73 V HN 0.145 nan 8.190 nan 0.000 0.432 74 A N 3.739 126.579 122.820 0.033 0.000 2.488 74 A HA 0.650 4.970 4.320 -0.000 0.000 0.249 74 A C 0.853 178.446 177.584 0.015 0.000 1.083 74 A CA 0.591 52.641 52.037 0.021 0.000 0.768 74 A CB 0.199 19.212 19.000 0.022 0.000 1.017 74 A HN 1.100 nan 8.150 nan 0.000 0.496 75 G N 0.734 109.531 108.800 -0.005 0.000 2.543 75 G HA2 0.371 4.330 3.960 -0.000 0.000 0.267 75 G HA3 0.371 4.330 3.960 -0.000 0.000 0.267 75 G C 0.787 175.675 174.900 -0.020 0.000 1.406 75 G CA -0.522 44.561 45.100 -0.028 0.000 1.048 75 G HN 0.738 nan 8.290 nan 0.000 0.548 76 R N -0.868 119.612 120.500 -0.032 0.000 2.153 76 R HA 0.023 4.362 4.340 -0.000 0.000 0.218 76 R C 0.775 177.067 176.300 -0.014 0.000 1.072 76 R CA 1.210 57.298 56.100 -0.021 0.000 0.990 76 R CB 0.034 30.317 30.300 -0.029 0.000 0.889 76 R HN 0.484 nan 8.270 nan 0.000 0.452 77 N N -0.866 117.824 118.700 -0.017 0.000 2.240 77 N HA 0.202 4.942 4.740 -0.000 0.000 0.240 77 N C -0.485 175.019 175.510 -0.010 0.000 1.277 77 N CA -0.103 52.940 53.050 -0.012 0.000 0.873 77 N CB 2.129 40.608 38.487 -0.015 0.000 1.222 77 N HN 0.168 nan 8.380 nan 0.000 0.507 78 G N 0.598 109.393 108.800 -0.009 0.000 2.324 78 G HA2 0.127 4.087 3.960 -0.000 0.000 0.293 78 G HA3 0.127 4.087 3.960 -0.000 0.000 0.293 78 G C -3.223 171.674 174.900 -0.004 0.000 1.297 78 G CA -0.867 44.229 45.100 -0.006 0.000 0.853 78 G HN -0.181 nan 8.290 nan 0.000 0.535 79 P HA 0.507 nan 4.420 nan 0.000 0.276 79 P C 0.370 177.669 177.300 -0.002 0.000 1.230 79 P CA 1.260 64.361 63.100 0.001 0.000 0.776 79 P CB 1.191 32.893 31.700 0.003 0.000 0.888 80 G N 0.128 108.929 108.800 0.002 0.000 3.067 80 G HA2 0.182 4.141 3.960 -0.000 0.000 0.686 80 G HA3 0.182 4.141 3.960 -0.000 0.000 0.686 80 G C -0.859 174.033 174.900 -0.014 0.000 1.119 80 G CA -0.277 44.822 45.100 -0.001 0.000 0.790 80 G HN 0.790 nan 8.290 nan 0.000 0.605 81 T N -0.018 114.528 114.554 -0.012 0.000 2.711 81 T HA 1.034 5.383 4.350 -0.000 0.000 0.302 81 T C 0.315 174.990 174.700 -0.042 0.000 1.373 81 T CA 0.773 62.840 62.100 -0.055 0.000 1.000 81 T CB 1.468 70.297 68.868 -0.065 0.000 1.483 81 T HN 2.559 nan 8.240 nan 0.000 0.499 82 G N 0.235 108.945 108.800 -0.150 0.000 2.495 82 G HA2 0.623 4.583 3.960 -0.000 0.000 0.294 82 G HA3 0.623 4.583 3.960 -0.000 0.000 0.294 82 G C -2.371 172.353 174.900 -0.294 0.000 1.397 82 G CA -0.591 44.484 45.100 -0.041 0.000 0.790 82 G HN 0.565 nan 8.290 nan 0.000 0.486 83 F N -0.795 119.184 119.950 0.049 0.000 2.578 83 F HA 0.649 5.176 4.527 -0.000 0.000 0.311 83 F C -0.396 175.423 175.800 0.033 0.000 1.094 83 F CA -0.797 57.236 58.000 0.056 0.000 0.923 83 F CB 2.529 41.601 39.000 0.121 0.000 1.230 83 F HN 0.428 nan 8.300 nan 0.000 0.450 84 L N 4.557 125.884 121.223 0.173 0.000 2.272 84 L HA 0.652 4.992 4.340 -0.000 0.000 0.289 84 L C -1.076 175.860 176.870 0.109 0.000 1.032 84 L CA -0.201 54.705 54.840 0.108 0.000 0.810 84 L CB 0.466 42.555 42.059 0.049 0.000 1.205 84 L HN 0.463 nan 8.230 nan 0.000 0.422 85 I N 5.392 126.004 120.570 0.071 0.000 2.404 85 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 85 I C -0.109 176.007 176.117 -0.001 0.000 0.992 85 I CA -0.677 60.629 61.300 0.010 0.000 1.149 85 I CB 1.430 39.407 38.000 -0.038 0.000 1.315 85 I HN 0.562 nan 8.210 nan 0.000 0.446 86 R N 3.799 124.290 120.500 -0.014 0.000 2.562 86 R HA 0.838 5.178 4.340 -0.000 0.000 0.298 86 R C -0.300 175.986 176.300 -0.023 0.000 0.961 86 R CA -0.729 55.364 56.100 -0.011 0.000 0.881 86 R CB 2.269 32.568 30.300 -0.003 0.000 1.159 86 R HN 0.858 nan 8.270 nan 0.000 0.450 87 G N 0.007 108.798 108.800 -0.016 0.000 2.550 87 G HA2 0.305 4.264 3.960 -0.000 0.000 0.293 87 G HA3 0.305 4.264 3.960 -0.000 0.000 0.293 87 G C -1.409 173.487 174.900 -0.006 0.000 1.402 87 G CA -0.737 44.352 45.100 -0.019 0.000 0.784 87 G HN 0.504 nan 8.290 nan 0.000 0.482 88 S N -0.884 114.813 115.700 -0.005 0.000 2.489 88 S HA 0.817 5.287 4.470 -0.000 0.000 0.291 88 S C 0.111 174.714 174.600 0.005 0.000 1.151 88 S CA 0.060 58.265 58.200 0.008 0.000 1.082 88 S CB 1.713 64.919 63.200 0.011 0.000 1.019 88 S HN 1.842 nan 8.310 nan 0.000 0.492 89 A N 1.994 124.828 122.820 0.022 0.000 2.325 89 A HA 0.937 5.256 4.320 -0.000 0.000 0.333 89 A C -0.050 177.565 177.584 0.051 0.000 1.155 89 A CA -0.686 51.357 52.037 0.011 0.000 0.814 89 A CB 1.040 20.056 19.000 0.027 0.000 1.206 89 A HN 1.701 nan 8.150 nan 0.000 0.482 90 A N 0.865 123.691 122.820 0.010 0.000 2.515 90 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 90 A C -1.438 176.161 177.584 0.025 0.000 1.059 90 A CA -0.436 51.656 52.037 0.091 0.000 0.698 90 A CB 0.825 19.863 19.000 0.063 0.000 1.289 90 A HN 0.676 nan 8.150 nan 0.000 0.404 91 F N 1.876 121.844 119.950 0.031 0.000 2.420 91 F HA 0.658 5.185 4.527 -0.001 0.000 0.342 91 F C 0.729 176.551 175.800 0.037 0.000 1.113 91 F CA -0.163 57.860 58.000 0.038 0.000 1.059 91 F CB 1.705 40.723 39.000 0.030 0.000 1.128 91 F HN 0.420 nan 8.300 nan 0.000 0.475 92 R N 0.761 121.370 120.500 0.182 0.000 2.686 92 R HA 0.424 4.764 4.340 -0.000 0.000 0.286 92 R C 0.372 176.723 176.300 0.086 0.000 0.969 92 R CA -0.437 55.738 56.100 0.125 0.000 0.898 92 R CB 1.337 31.710 30.300 0.122 0.000 1.183 92 R HN 0.723 nan 8.270 nan 0.000 0.456 93 T N -3.508 110.985 114.554 -0.102 0.000 3.044 93 T HA 0.141 4.490 4.350 -0.000 0.000 0.260 93 T C 0.101 174.311 174.700 -0.816 0.000 1.019 93 T CA -0.059 61.758 62.100 -0.471 0.000 0.921 93 T CB 0.024 68.722 68.868 -0.283 0.000 1.053 93 T HN 0.615 nan 8.240 nan 0.000 0.533 94 D N -0.581 119.619 120.400 -0.332 0.000 2.677 94 D HA 0.576 5.216 4.640 -0.000 0.000 0.298 94 D C 0.229 176.568 176.300 0.065 0.000 1.250 94 D CA -0.072 53.834 54.000 -0.156 0.000 0.888 94 D CB 0.814 41.538 40.800 -0.127 0.000 1.397 94 D HN 0.594 nan 8.370 nan 0.000 0.461 95 G N -0.783 108.075 108.800 0.097 0.000 2.712 95 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.683 95 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.683 95 G C -2.028 172.947 174.900 0.124 0.000 1.320 95 G CA -0.298 44.857 45.100 0.093 0.000 0.847 95 G HN 0.586 nan 8.290 nan 0.000 0.553 96 P HA -0.070 nan 4.420 nan 0.000 0.218 96 P C 1.241 178.570 177.300 0.049 0.000 1.148 96 P CA 1.891 65.023 63.100 0.054 0.000 0.822 96 P CB 0.074 31.794 31.700 0.032 0.000 0.784 97 E N -1.184 119.055 120.200 0.066 0.000 2.072 97 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 97 E C 1.915 178.553 176.600 0.062 0.000 0.982 97 E CA 0.618 57.048 56.400 0.050 0.000 0.803 97 E CB -0.582 29.148 29.700 0.050 0.000 0.755 97 E HN 0.186 nan 8.360 nan 0.000 0.453 98 F N 2.512 122.454 119.950 -0.013 0.000 2.134 98 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 98 F C 2.057 177.843 175.800 -0.022 0.000 1.097 98 F CA 1.301 59.291 58.000 -0.017 0.000 1.264 98 F CB 0.123 39.119 39.000 -0.007 0.000 1.001 98 F HN -0.141 nan 8.300 nan 0.000 0.479 99 E N 0.660 120.829 120.200 -0.051 0.000 2.204 99 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 99 E C 2.362 178.844 176.600 -0.198 0.000 0.990 99 E CA 0.943 57.255 56.400 -0.146 0.000 0.821 99 E CB -0.772 28.930 29.700 0.003 0.000 0.750 99 E HN 0.520 nan 8.360 nan 0.000 0.477 100 A N 1.357 124.093 122.820 -0.140 0.000 2.019 100 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 100 A C 1.984 179.484 177.584 -0.140 0.000 1.164 100 A CA 1.492 53.465 52.037 -0.107 0.000 0.644 100 A CB -0.399 18.571 19.000 -0.051 0.000 0.805 100 A HN 0.310 nan 8.150 nan 0.000 0.449 101 I N -4.981 115.445 120.570 -0.239 0.000 4.147 101 I HA 0.545 4.715 4.170 -0.000 0.000 0.329 101 I C 1.537 177.450 176.117 -0.341 0.000 1.424 101 I CA 0.098 61.292 61.300 -0.178 0.000 1.127 101 I CB -0.209 37.714 38.000 -0.129 0.000 1.128 101 I HN -0.002 nan 8.210 nan 0.000 0.417 102 A N 2.369 124.861 122.820 -0.547 0.000 2.125 102 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 102 A C 2.412 179.778 177.584 -0.364 0.000 1.156 102 A CA 1.517 53.200 52.037 -0.590 0.000 0.671 102 A CB -0.725 17.959 19.000 -0.527 0.000 0.794 102 A HN 0.666 nan 8.150 nan 0.000 0.459 103 R N -1.405 118.869 120.500 -0.376 0.000 2.193 103 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 103 R C -0.348 175.628 176.300 -0.540 0.000 1.110 103 R CA 0.751 56.598 56.100 -0.423 0.000 0.988 103 R CB -0.662 29.346 30.300 -0.487 0.000 0.871 103 R HN 0.363 nan 8.270 nan 0.000 0.458 104 F N 2.416 122.071 119.950 -0.492 0.000 2.439 104 F HA 0.213 4.740 4.527 -0.000 0.000 0.356 104 F C 1.015 176.377 175.800 -0.730 0.000 1.161 104 F CA -0.517 57.018 58.000 -0.775 0.000 1.151 104 F CB 1.109 39.326 39.000 -1.306 0.000 1.222 104 F HN -0.213 nan 8.300 nan 0.000 0.558 105 K N 3.955 124.188 120.400 -0.278 0.000 2.439 105 K HA -0.098 4.222 4.320 -0.000 0.000 0.197 105 K C 1.715 178.328 176.600 0.022 0.000 1.041 105 K CA 0.472 56.704 56.287 -0.091 0.000 0.970 105 K CB -0.139 32.366 32.500 0.009 0.000 0.773 105 K HN 0.783 nan 8.250 nan 0.000 0.479 106 W N 0.615 121.988 121.300 0.122 0.000 3.047 106 W HA 0.305 4.965 4.660 0.001 0.000 0.250 106 W C 0.155 176.746 176.519 0.119 0.000 1.314 106 W CA -0.492 56.922 57.345 0.114 0.000 1.540 106 W CB -0.480 29.046 29.460 0.110 0.000 1.127 106 W HN -0.202 nan 8.180 nan 0.000 0.679 107 A N 3.243 125.954 122.820 -0.181 0.000 2.396 107 A HA 0.214 4.534 4.320 -0.000 0.000 0.279 107 A C 1.484 179.179 177.584 0.184 0.000 1.165 107 A CA -0.408 51.574 52.037 -0.092 0.000 0.824 107 A CB 0.089 18.845 19.000 -0.406 0.000 1.100 107 A HN 0.438 nan 8.150 nan 0.000 0.516 108 R N 2.138 122.783 120.500 0.242 0.000 2.240 108 R HA 0.446 4.785 4.340 -0.000 0.000 0.203 108 R C 0.468 176.915 176.300 0.245 0.000 1.011 108 R CA 1.037 57.271 56.100 0.223 0.000 1.007 108 R CB -0.028 30.384 30.300 0.186 0.000 0.911 108 R HN 0.821 nan 8.270 nan 0.000 0.468 109 A N 0.295 123.321 122.820 0.342 0.000 2.564 109 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 109 A C -1.763 176.035 177.584 0.356 0.000 1.102 109 A CA -0.539 51.724 52.037 0.377 0.000 0.660 109 A CB 1.092 20.285 19.000 0.321 0.000 1.283 109 A HN 0.268 nan 8.150 nan 0.000 0.430 110 A N -0.071 122.942 122.820 0.322 0.000 2.330 110 A HA 0.678 4.998 4.320 -0.000 0.000 0.327 110 A C -0.982 176.525 177.584 -0.128 0.000 1.155 110 A CA -0.454 51.631 52.037 0.080 0.000 0.803 110 A CB 0.919 19.977 19.000 0.098 0.000 1.208 110 A HN 1.919 nan 8.150 nan 0.000 0.477 111 L N 3.768 124.812 121.223 -0.299 0.000 2.257 111 L HA 0.606 4.946 4.340 -0.000 0.000 0.290 111 L C -0.914 175.782 176.870 -0.291 0.000 1.044 111 L CA -0.052 54.434 54.840 -0.589 0.000 0.810 111 L CB 1.101 42.760 42.059 -0.667 0.000 1.193 111 L HN 0.352 nan 8.230 nan 0.000 0.425 112 V N 7.225 126.998 119.914 -0.234 0.000 2.347 112 V HA 0.428 4.547 4.120 -0.000 0.000 0.280 112 V C 0.229 176.266 176.094 -0.094 0.000 1.021 112 V CA -0.363 61.871 62.300 -0.111 0.000 0.847 112 V CB 1.175 32.966 31.823 -0.054 0.000 0.990 112 V HN 0.616 nan 8.190 nan 0.000 0.444 113 I N 4.003 124.530 120.570 -0.072 0.000 2.330 113 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 113 I C 0.312 176.404 176.117 -0.043 0.000 1.001 113 I CA -0.085 61.182 61.300 -0.054 0.000 1.193 113 I CB 1.708 39.676 38.000 -0.053 0.000 1.345 113 I HN 0.491 nan 8.210 nan 0.000 0.461 114 T N 6.030 120.564 114.554 -0.032 0.000 2.727 114 T HA 0.266 4.615 4.350 -0.000 0.000 0.298 114 T C 0.177 174.853 174.700 -0.039 0.000 0.942 114 T CA -0.387 61.695 62.100 -0.030 0.000 0.997 114 T CB 0.858 69.716 68.868 -0.016 0.000 0.917 114 T HN 0.165 nan 8.240 nan 0.000 0.487 115 V N 5.146 125.024 119.914 -0.060 0.000 2.555 115 V HA 0.098 4.218 4.120 -0.000 0.000 0.286 115 V C 1.476 177.536 176.094 -0.057 0.000 1.044 115 V CA -0.031 62.222 62.300 -0.078 0.000 1.026 115 V CB 1.043 32.781 31.823 -0.140 0.000 0.981 115 V HN 0.871 nan 8.190 nan 0.000 0.480 116 V N 1.489 121.377 119.914 -0.044 0.000 3.431 116 V HA 0.364 4.484 4.120 -0.000 0.000 0.253 116 V C 0.611 176.688 176.094 -0.029 0.000 1.184 116 V CA 0.816 63.098 62.300 -0.029 0.000 1.104 116 V CB 0.325 32.138 31.823 -0.016 0.000 0.799 116 V HN 0.870 nan 8.190 nan 0.000 0.462 117 S N -0.481 115.198 115.700 -0.036 0.000 2.537 117 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 117 S C -0.845 173.734 174.600 -0.035 0.000 1.148 117 S CA -0.013 58.172 58.200 -0.026 0.000 0.868 117 S CB 1.690 64.886 63.200 -0.006 0.000 1.115 117 S HN 1.600 nan 8.310 nan 0.000 0.461 118 A N 1.652 124.462 122.820 -0.017 0.000 2.353 118 A HA 0.761 5.081 4.320 -0.000 0.000 0.299 118 A C -0.806 176.863 177.584 0.143 0.000 1.089 118 A CA -0.662 51.390 52.037 0.025 0.000 0.736 118 A CB 0.956 19.887 19.000 -0.115 0.000 1.195 118 A HN 0.802 nan 8.150 nan 0.000 0.447 119 E N 1.781 122.091 120.200 0.183 0.000 2.176 119 E HA 0.290 4.639 4.350 -0.000 0.000 0.267 119 E C -0.691 175.933 176.600 0.040 0.000 0.893 119 E CA -0.570 55.898 56.400 0.113 0.000 0.761 119 E CB 2.035 31.758 29.700 0.038 0.000 1.133 119 E HN 0.715 nan 8.360 nan 0.000 0.409 120 Q N 2.132 121.839 119.800 -0.155 0.000 2.296 120 Q HA 0.062 4.402 4.340 -0.000 0.000 0.263 120 Q C 0.236 176.034 176.000 -0.336 0.000 1.026 120 Q CA 0.103 55.505 55.803 -0.669 0.000 0.912 120 Q CB 0.481 28.846 28.738 -0.622 0.000 1.198 120 Q HN 0.679 nan 8.270 nan 0.000 0.407 121 T N 1.768 116.136 114.554 -0.311 0.000 3.105 121 T HA 0.306 4.656 4.350 -0.000 0.000 0.253 121 T C 0.027 174.646 174.700 -0.136 0.000 1.047 121 T CA -0.297 61.709 62.100 -0.157 0.000 0.944 121 T CB 0.236 69.044 68.868 -0.099 0.000 1.016 121 T HN 0.386 nan 8.240 nan 0.000 0.544 122 L N 0.000 121.118 121.223 -0.176 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 122 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502