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 2ov7_1_C DATA FIRST_RESID 10 DATA SEQUENCE LLEKVDPNKI YTIDEAAHLV KELATAKFDE TVEVHAKLGI DPRRSDQNVR DATA SEQUENCE GTVSLPHGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE RIEFRNDKTG AIHAPVGKAS FPPEKLADNI RAFIRALEAH KPEGAKGTFL DATA SEQUENCE RSVYVTTTMG PSVRINPHS 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.866 176.870 -0.007 0.000 1.165 10 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 10 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 11 L N 0.307 121.529 121.223 -0.001 0.000 2.477 11 L HA 0.200 4.539 4.340 -0.002 0.000 0.220 11 L C 2.009 178.889 176.870 0.017 0.000 1.106 11 L CA 0.984 55.826 54.840 0.003 0.000 0.851 11 L CB -0.288 41.773 42.059 0.003 0.000 0.994 11 L HN 0.213 nan 8.230 nan 0.000 0.462 12 E N -0.008 120.203 120.200 0.017 0.000 2.268 12 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 12 E C 1.727 178.348 176.600 0.035 0.000 0.995 12 E CA 0.695 57.109 56.400 0.024 0.000 0.836 12 E CB 0.091 29.802 29.700 0.018 0.000 0.763 12 E HN 0.319 nan 8.360 nan 0.000 0.491 13 K N 0.708 121.130 120.400 0.036 0.000 2.367 13 K HA 0.080 4.398 4.320 -0.002 0.000 0.194 13 K C -0.250 176.405 176.600 0.092 0.000 1.027 13 K CA 0.001 56.321 56.287 0.056 0.000 1.075 13 K CB 0.851 33.377 32.500 0.043 0.000 0.845 13 K HN -0.134 nan 8.250 nan 0.000 0.529 14 V N 2.865 122.818 119.914 0.066 0.000 2.356 14 V HA 0.032 4.151 4.120 -0.002 0.000 0.258 14 V C -0.495 175.699 176.094 0.166 0.000 1.065 14 V CA -0.584 61.768 62.300 0.086 0.000 0.935 14 V CB 0.685 32.501 31.823 -0.012 0.000 1.061 14 V HN 0.145 nan 8.190 nan 0.000 0.484 15 D N 8.204 128.781 120.400 0.296 0.000 2.343 15 D HA 0.217 4.856 4.640 -0.002 0.000 0.255 15 D C -0.866 175.548 176.300 0.191 0.000 1.187 15 D CA -1.709 52.403 54.000 0.186 0.000 0.875 15 D CB 1.743 42.607 40.800 0.105 0.000 1.136 15 D HN 0.241 nan 8.370 nan 0.000 0.469 16 P HA -0.162 nan 4.420 nan 0.000 0.215 16 P C 0.812 178.164 177.300 0.088 0.000 1.157 16 P CA 1.070 64.233 63.100 0.104 0.000 0.868 16 P CB 0.089 31.830 31.700 0.069 0.000 0.788 17 N N 0.045 118.775 118.700 0.051 0.000 2.457 17 N HA -0.092 4.647 4.740 -0.002 0.000 0.180 17 N C 0.794 176.299 175.510 -0.008 0.000 1.050 17 N CA 0.479 53.542 53.050 0.023 0.000 0.906 17 N CB -0.517 37.975 38.487 0.008 0.000 0.968 17 N HN 0.209 nan 8.380 nan 0.000 0.445 18 K N 1.172 121.550 120.400 -0.036 0.000 2.339 18 K HA 0.131 4.450 4.320 -0.002 0.000 0.286 18 K C -0.505 176.001 176.600 -0.156 0.000 1.050 18 K CA -0.460 55.725 56.287 -0.169 0.000 0.956 18 K CB 0.562 32.849 32.500 -0.356 0.000 0.990 18 K HN -0.063 nan 8.250 nan 0.000 0.475 19 I N 6.245 126.728 120.570 -0.146 0.000 2.291 19 I HA 0.093 4.262 4.170 -0.002 0.000 0.292 19 I C -0.317 175.746 176.117 -0.089 0.000 1.064 19 I CA -0.507 60.762 61.300 -0.052 0.000 1.269 19 I CB -0.418 37.562 38.000 -0.034 0.000 1.418 19 I HN 0.518 nan 8.210 nan 0.000 0.485 20 Y N 4.116 124.415 120.300 -0.001 0.000 2.346 20 Y HA 0.180 4.729 4.550 -0.001 0.000 0.330 20 Y C 1.634 177.540 175.900 0.010 0.000 1.178 20 Y CA -0.240 57.866 58.100 0.009 0.000 1.331 20 Y CB 0.649 39.121 38.460 0.019 0.000 1.253 20 Y HN 0.566 nan 8.280 nan 0.000 0.529 21 T N 0.240 114.888 114.554 0.157 0.000 2.904 21 T HA 0.180 4.529 4.350 -0.002 0.000 0.290 21 T C 1.355 176.129 174.700 0.124 0.000 1.018 21 T CA -0.812 61.352 62.100 0.107 0.000 1.075 21 T CB 0.719 69.632 68.868 0.074 0.000 0.986 21 T HN 0.500 nan 8.240 nan 0.000 0.523 22 I N 1.356 121.982 120.570 0.094 0.000 2.236 22 I HA -0.208 3.961 4.170 -0.002 0.000 0.249 22 I C 1.834 178.017 176.117 0.109 0.000 1.102 22 I CA 1.633 62.985 61.300 0.087 0.000 1.365 22 I CB -1.556 36.485 38.000 0.069 0.000 1.051 22 I HN 0.690 nan 8.210 nan 0.000 0.420 23 D N 0.630 121.101 120.400 0.119 0.000 2.117 23 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 23 D C 2.183 178.625 176.300 0.236 0.000 0.987 23 D CA 1.128 55.225 54.000 0.162 0.000 0.829 23 D CB -0.191 40.677 40.800 0.114 0.000 0.961 23 D HN 0.460 nan 8.370 nan 0.000 0.460 24 E N 0.375 120.681 120.200 0.177 0.000 2.072 24 E HA -0.032 4.317 4.350 -0.002 0.000 0.190 24 E C 2.117 178.834 176.600 0.196 0.000 0.982 24 E CA 0.886 57.400 56.400 0.189 0.000 0.803 24 E CB -0.086 29.755 29.700 0.234 0.000 0.755 24 E HN 0.229 nan 8.360 nan 0.000 0.453 25 A N 1.442 124.349 122.820 0.145 0.000 1.969 25 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 25 A C 2.362 179.966 177.584 0.034 0.000 1.169 25 A CA 1.439 53.493 52.037 0.028 0.000 0.635 25 A CB -0.519 18.494 19.000 0.022 0.000 0.810 25 A HN 0.277 nan 8.150 nan 0.000 0.445 26 A N -0.877 121.986 122.820 0.072 0.000 2.019 26 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 26 A C 1.871 179.396 177.584 -0.098 0.000 1.164 26 A CA 1.886 53.910 52.037 -0.022 0.000 0.644 26 A CB -0.690 18.274 19.000 -0.060 0.000 0.805 26 A HN 0.682 nan 8.150 nan 0.000 0.449 27 H N -1.939 117.132 119.070 0.002 0.000 2.465 27 H HA 0.145 4.700 4.556 -0.001 0.000 0.289 27 H C 1.735 177.053 175.328 -0.016 0.000 1.022 27 H CA 1.085 57.133 56.048 0.000 0.000 1.340 27 H CB 0.003 29.773 29.762 0.013 0.000 1.437 27 H HN 0.387 nan 8.280 nan 0.000 0.539 28 L N 0.081 121.353 121.223 0.082 0.000 2.179 28 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 28 L C 2.091 178.937 176.870 -0.040 0.000 1.096 28 L CA 0.850 55.684 54.840 -0.010 0.000 0.779 28 L CB -0.306 41.685 42.059 -0.113 0.000 0.922 28 L HN 0.179 nan 8.230 nan 0.000 0.443 29 V N -0.543 119.347 119.914 -0.040 0.000 2.626 29 V HA -0.244 3.875 4.120 -0.002 0.000 0.252 29 V C 2.570 178.650 176.094 -0.023 0.000 1.067 29 V CA 1.850 64.127 62.300 -0.039 0.000 1.081 29 V CB -0.363 31.441 31.823 -0.032 0.000 0.686 29 V HN 0.593 nan 8.190 nan 0.000 0.468 30 K N -0.461 119.928 120.400 -0.019 0.000 2.217 30 K HA -0.118 4.201 4.320 -0.002 0.000 0.202 30 K C 1.952 178.545 176.600 -0.011 0.000 1.051 30 K CA 1.523 57.800 56.287 -0.017 0.000 0.952 30 K CB 0.012 32.496 32.500 -0.026 0.000 0.736 30 K HN 0.628 nan 8.250 nan 0.000 0.453 31 E N 0.328 120.524 120.200 -0.007 0.000 2.122 31 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 31 E C 1.700 178.295 176.600 -0.009 0.000 0.977 31 E CA 0.732 57.129 56.400 -0.004 0.000 0.820 31 E CB 0.051 29.753 29.700 0.003 0.000 0.770 31 E HN 0.265 nan 8.360 nan 0.000 0.462 32 L N -0.971 120.242 121.223 -0.016 0.000 2.552 32 L HA 0.237 4.576 4.340 -0.002 0.000 0.227 32 L C 0.934 177.799 176.870 -0.009 0.000 1.146 32 L CA 0.238 55.067 54.840 -0.017 0.000 0.858 32 L CB -0.453 41.587 42.059 -0.032 0.000 0.969 32 L HN -0.210 nan 8.230 nan 0.000 0.451 33 A N 0.490 123.308 122.820 -0.005 0.000 2.304 33 A HA 0.546 4.865 4.320 -0.002 0.000 0.271 33 A C 0.683 178.277 177.584 0.016 0.000 1.091 33 A CA 0.141 52.182 52.037 0.006 0.000 0.812 33 A CB -0.158 18.845 19.000 0.006 0.000 1.056 33 A HN 0.462 nan 8.150 nan 0.000 0.489 34 T N -0.713 113.864 114.554 0.038 0.000 2.916 34 T HA 0.423 4.772 4.350 -0.002 0.000 0.303 34 T C 1.016 175.737 174.700 0.034 0.000 1.025 34 T CA -0.015 62.121 62.100 0.059 0.000 1.142 34 T CB 1.201 70.150 68.868 0.135 0.000 0.947 34 T HN 1.088 nan 8.240 nan 0.000 0.544 35 A N 3.059 125.884 122.820 0.007 0.000 1.975 35 A HA 0.044 4.363 4.320 -0.002 0.000 0.215 35 A C 2.262 179.805 177.584 -0.069 0.000 1.170 35 A CA 0.944 52.963 52.037 -0.030 0.000 0.656 35 A CB -0.386 18.593 19.000 -0.034 0.000 0.821 35 A HN 0.981 nan 8.150 nan 0.000 0.449 36 K N -2.126 118.213 120.400 -0.101 0.000 2.166 36 K HA 0.184 4.503 4.320 -0.002 0.000 0.201 36 K C -0.368 176.010 176.600 -0.371 0.000 1.052 36 K CA 0.164 56.289 56.287 -0.269 0.000 0.969 36 K CB -0.101 32.167 32.500 -0.386 0.000 0.761 36 K HN 0.253 nan 8.250 nan 0.000 0.459 37 F N 2.202 122.138 119.950 -0.023 0.000 2.432 37 F HA 0.244 4.770 4.527 -0.001 0.000 0.329 37 F C 0.311 176.098 175.800 -0.023 0.000 1.076 37 F CA -1.435 56.553 58.000 -0.020 0.000 1.018 37 F CB 1.057 40.048 39.000 -0.014 0.000 1.201 37 F HN -0.062 nan 8.300 nan 0.000 0.489 38 D N 2.162 122.679 120.400 0.194 0.000 2.348 38 D HA 0.074 4.713 4.640 -0.002 0.000 0.253 38 D C -0.611 175.744 176.300 0.092 0.000 1.161 38 D CA 0.094 54.151 54.000 0.096 0.000 0.876 38 D CB 0.686 41.531 40.800 0.075 0.000 1.160 38 D HN 0.395 nan 8.370 nan 0.000 0.459 39 E N 1.958 122.196 120.200 0.065 0.000 2.191 39 E HA 0.290 4.639 4.350 -0.002 0.000 0.274 39 E C -0.532 176.102 176.600 0.055 0.000 0.948 39 E CA -0.623 55.808 56.400 0.052 0.000 0.802 39 E CB 1.824 31.548 29.700 0.039 0.000 1.137 39 E HN 0.289 nan 8.360 nan 0.000 0.397 40 T N 1.413 115.996 114.554 0.047 0.000 2.743 40 T HA 0.228 4.577 4.350 -0.002 0.000 0.292 40 T C 0.200 174.924 174.700 0.041 0.000 0.972 40 T CA -0.546 61.584 62.100 0.050 0.000 0.967 40 T CB 0.704 69.596 68.868 0.041 0.000 0.926 40 T HN 0.091 nan 8.240 nan 0.000 0.459 41 V N 5.177 125.113 119.914 0.038 0.000 2.421 41 V HA 0.108 4.227 4.120 -0.002 0.000 0.271 41 V C 0.684 176.788 176.094 0.016 0.000 1.031 41 V CA -0.021 62.294 62.300 0.025 0.000 1.032 41 V CB -0.330 31.503 31.823 0.017 0.000 1.009 41 V HN 0.810 nan 8.190 nan 0.000 0.477 42 E N 3.507 123.741 120.200 0.056 0.000 2.214 42 E HA 0.526 4.875 4.350 -0.002 0.000 0.274 42 E C -1.057 175.619 176.600 0.126 0.000 0.977 42 E CA -0.755 55.700 56.400 0.092 0.000 0.827 42 E CB 2.447 32.302 29.700 0.257 0.000 1.130 42 E HN 0.418 nan 8.360 nan 0.000 0.394 43 V N 3.855 123.768 119.914 -0.003 0.000 2.275 43 V HA 0.119 4.238 4.120 -0.002 0.000 0.272 43 V C -0.385 175.758 176.094 0.082 0.000 1.028 43 V CA -0.556 61.746 62.300 0.004 0.000 0.810 43 V CB 0.241 31.923 31.823 -0.235 0.000 1.043 43 V HN 0.613 nan 8.190 nan 0.000 0.453 44 H N 3.485 122.595 119.070 0.067 0.000 2.620 44 H HA 0.646 5.200 4.556 -0.002 0.000 0.313 44 H C 0.121 175.523 175.328 0.122 0.000 1.075 44 H CA -0.174 55.916 56.048 0.070 0.000 1.397 44 H CB 1.881 31.711 29.762 0.114 0.000 1.446 44 H HN 0.702 nan 8.280 nan 0.000 0.493 45 A N 4.014 126.887 122.820 0.088 0.000 2.355 45 A HA 0.338 4.657 4.320 -0.002 0.000 0.317 45 A C -0.354 177.214 177.584 -0.026 0.000 1.094 45 A CA -0.850 51.219 52.037 0.054 0.000 0.764 45 A CB 1.286 20.300 19.000 0.024 0.000 1.230 45 A HN 0.711 nan 8.150 nan 0.000 0.448 46 K N 3.360 123.758 120.400 -0.003 0.000 2.240 46 K HA 0.612 4.931 4.320 -0.002 0.000 0.271 46 K C -1.284 175.223 176.600 -0.156 0.000 1.018 46 K CA -0.370 55.899 56.287 -0.031 0.000 0.874 46 K CB 0.556 33.099 32.500 0.073 0.000 1.098 46 K HN 0.720 nan 8.250 nan 0.000 0.458 47 L N 2.915 124.018 121.223 -0.200 0.000 2.325 47 L HA 0.378 4.717 4.340 -0.002 0.000 0.279 47 L C 1.141 177.902 176.870 -0.183 0.000 1.054 47 L CA -0.785 53.854 54.840 -0.336 0.000 0.804 47 L CB 1.686 43.525 42.059 -0.368 0.000 1.200 47 L HN 0.877 nan 8.230 nan 0.000 0.436 48 G N 3.186 111.881 108.800 -0.175 0.000 3.639 48 G HA2 0.403 4.362 3.960 -0.002 0.000 0.279 48 G HA3 0.403 4.362 3.960 -0.002 0.000 0.279 48 G C -0.043 174.857 174.900 0.001 0.000 1.312 48 G CA -0.056 45.013 45.100 -0.053 0.000 1.355 48 G HN 0.472 nan 8.290 nan 0.000 0.595 49 I N -2.696 117.873 120.570 -0.002 0.000 3.205 49 I HA 0.634 4.802 4.170 -0.002 0.000 0.310 49 I C -0.745 175.392 176.117 0.033 0.000 1.089 49 I CA -1.825 59.503 61.300 0.047 0.000 1.023 49 I CB 1.603 39.654 38.000 0.085 0.000 1.269 49 I HN -0.010 nan 8.210 nan 0.000 0.512 50 D N 0.869 121.294 120.400 0.042 0.000 2.392 50 D HA 0.323 4.962 4.640 -0.002 0.000 0.228 50 D C -2.577 173.742 176.300 0.032 0.000 1.074 50 D CA -1.648 52.371 54.000 0.032 0.000 0.838 50 D CB 1.157 41.976 40.800 0.031 0.000 1.067 50 D HN 0.362 nan 8.370 nan 0.000 0.511 51 P HA 0.130 nan 4.420 nan 0.000 0.232 51 P C 0.504 177.818 177.300 0.024 0.000 1.738 51 P CA -0.029 63.087 63.100 0.026 0.000 0.948 51 P CB -0.193 31.521 31.700 0.023 0.000 1.943 52 R N -1.295 119.220 120.500 0.025 0.000 2.556 52 R HA 0.287 4.626 4.340 -0.002 0.000 0.276 52 R C 0.307 176.621 176.300 0.022 0.000 0.931 52 R CA -0.399 55.713 56.100 0.021 0.000 1.061 52 R CB 0.595 30.907 30.300 0.019 0.000 1.432 52 R HN -0.001 nan 8.270 nan 0.000 0.547 53 R N 0.485 121.002 120.500 0.027 0.000 2.514 53 R HA 0.380 4.719 4.340 -0.002 0.000 0.301 53 R C -0.125 176.194 176.300 0.031 0.000 0.962 53 R CA -0.462 55.655 56.100 0.028 0.000 0.882 53 R CB 2.048 32.366 30.300 0.031 0.000 1.143 53 R HN -0.015 nan 8.270 nan 0.000 0.452 54 S N 1.014 116.730 115.700 0.027 0.000 2.527 54 S HA -0.063 4.406 4.470 -0.002 0.000 0.222 54 S C 0.664 175.283 174.600 0.032 0.000 0.985 54 S CA 0.532 58.748 58.200 0.027 0.000 0.921 54 S CB 0.106 63.318 63.200 0.021 0.000 0.772 54 S HN 0.565 nan 8.310 nan 0.000 0.529 55 D N 1.568 121.987 120.400 0.032 0.000 2.149 55 D HA -0.066 4.573 4.640 -0.002 0.000 0.201 55 D C 1.222 177.550 176.300 0.048 0.000 0.972 55 D CA 0.815 54.836 54.000 0.034 0.000 0.835 55 D CB -0.110 40.707 40.800 0.028 0.000 0.966 55 D HN 0.379 nan 8.370 nan 0.000 0.476 56 Q N 0.793 120.626 119.800 0.055 0.000 3.035 56 Q HA 0.172 4.511 4.340 -0.002 0.000 0.354 56 Q C -1.015 175.039 176.000 0.089 0.000 1.247 56 Q CA -0.308 55.541 55.803 0.078 0.000 1.068 56 Q CB -0.128 28.657 28.738 0.077 0.000 1.424 56 Q HN -0.059 nan 8.270 nan 0.000 0.486 57 N N -0.368 118.384 118.700 0.087 0.000 2.292 57 N HA 0.473 5.212 4.740 -0.002 0.000 0.303 57 N C -1.671 173.891 175.510 0.087 0.000 1.140 57 N CA -0.531 52.565 53.050 0.077 0.000 0.788 57 N CB 2.033 40.550 38.487 0.050 0.000 1.361 57 N HN 0.027 nan 8.380 nan 0.000 0.489 58 V N 2.677 122.621 119.914 0.050 0.000 2.409 58 V HA 0.608 4.727 4.120 -0.002 0.000 0.291 58 V C -0.238 175.809 176.094 -0.079 0.000 1.020 58 V CA -0.654 61.616 62.300 -0.050 0.000 0.848 58 V CB 1.146 32.956 31.823 -0.022 0.000 0.990 58 V HN 0.646 nan 8.190 nan 0.000 0.430 59 R N 2.754 123.162 120.500 -0.153 0.000 2.522 59 R HA 0.674 5.013 4.340 -0.002 0.000 0.273 59 R C -0.452 175.648 176.300 -0.333 0.000 1.133 59 R CA 0.001 55.970 56.100 -0.218 0.000 0.969 59 R CB 2.209 32.445 30.300 -0.107 0.000 1.235 59 R HN 0.949 nan 8.270 nan 0.000 0.433 60 G N 0.003 108.317 108.800 -0.809 0.000 2.570 60 G HA2 0.394 4.353 3.960 -0.002 0.000 0.310 60 G HA3 0.394 4.353 3.960 -0.002 0.000 0.310 60 G C -1.599 172.780 174.900 -0.868 0.000 1.266 60 G CA -0.183 44.457 45.100 -0.767 0.000 0.825 60 G HN 0.357 nan 8.290 nan 0.000 0.483 61 T N -0.755 113.572 114.554 -0.379 0.000 3.186 61 T HA 0.475 4.824 4.350 -0.002 0.000 0.320 61 T C -0.989 173.857 174.700 0.242 0.000 0.955 61 T CA -0.262 61.812 62.100 -0.044 0.000 1.030 61 T CB 0.920 69.769 68.868 -0.032 0.000 1.013 61 T HN 1.229 nan 8.240 nan 0.000 0.454 62 V N 4.923 125.133 119.914 0.494 0.000 2.686 62 V HA 0.577 4.696 4.120 -0.002 0.000 0.295 62 V C 0.271 176.492 176.094 0.211 0.000 1.055 62 V CA 0.148 62.684 62.300 0.394 0.000 1.050 62 V CB 1.559 33.652 31.823 0.449 0.000 0.984 62 V HN 0.982 nan 8.190 nan 0.000 0.482 63 S N 7.996 123.780 115.700 0.140 0.000 2.665 63 S HA 0.463 4.932 4.470 -0.002 0.000 0.230 63 S C -0.226 174.407 174.600 0.055 0.000 1.326 63 S CA -0.414 57.833 58.200 0.078 0.000 1.055 63 S CB -0.126 63.102 63.200 0.047 0.000 1.178 63 S HN 0.610 nan 8.310 nan 0.000 0.489 64 L N 3.066 124.326 121.223 0.061 0.000 2.461 64 L HA 0.154 4.493 4.340 -0.002 0.000 0.272 64 L C -1.260 175.584 176.870 -0.043 0.000 1.197 64 L CA -1.550 53.312 54.840 0.036 0.000 0.836 64 L CB 0.176 42.267 42.059 0.054 0.000 1.105 64 L HN 0.274 nan 8.230 nan 0.000 0.477 65 P HA -0.103 nan 4.420 nan 0.000 0.218 65 P C -0.464 176.509 177.300 -0.545 0.000 1.149 65 P CA 1.350 64.249 63.100 -0.335 0.000 0.817 65 P CB 0.183 31.632 31.700 -0.418 0.000 0.785 66 H N -0.947 118.100 119.070 -0.038 0.000 2.786 66 H HA 0.630 5.185 4.556 -0.002 0.000 0.284 66 H C 0.681 175.953 175.328 -0.095 0.000 1.104 66 H CA -0.099 55.902 56.048 -0.079 0.000 1.339 66 H CB 0.566 30.263 29.762 -0.110 0.000 1.427 66 H HN 0.131 nan 8.280 nan 0.000 0.497 160 R N -1.082 119.453 120.500 0.059 0.000 3.079 160 R HA -0.156 4.183 4.340 -0.002 0.000 0.254 160 R C -0.609 175.730 176.300 0.066 0.000 0.900 160 R CA 0.775 56.910 56.100 0.058 0.000 0.641 160 R CB -1.996 28.324 30.300 0.032 0.000 1.307 160 R HN 0.601 nan 8.270 nan 0.000 0.477 161 I N 2.054 122.692 120.570 0.113 0.000 2.447 161 I HA 0.158 4.327 4.170 -0.002 0.000 0.287 161 I C 0.903 177.133 176.117 0.189 0.000 1.023 161 I CA -0.870 60.504 61.300 0.123 0.000 1.083 161 I CB 1.934 40.001 38.000 0.111 0.000 1.245 161 I HN 0.088 nan 8.210 nan 0.000 0.434 162 E N 7.030 127.291 120.200 0.101 0.000 2.354 162 E HA 0.340 4.689 4.350 -0.002 0.000 0.269 162 E C -1.252 175.432 176.600 0.140 0.000 1.036 162 E CA -0.301 56.112 56.400 0.021 0.000 0.876 162 E CB 1.279 30.950 29.700 -0.048 0.000 1.009 162 E HN 0.413 nan 8.360 nan 0.000 0.416 163 F N -0.065 119.941 119.950 0.093 0.000 2.565 163 F HA 0.758 5.284 4.527 -0.002 0.000 0.313 163 F C -0.458 175.365 175.800 0.039 0.000 1.091 163 F CA -1.292 56.770 58.000 0.103 0.000 0.915 163 F CB 1.923 41.057 39.000 0.224 0.000 1.208 163 F HN 0.513 nan 8.300 nan 0.000 0.453 164 R N 2.766 123.380 120.500 0.190 0.000 2.561 164 R HA 0.310 4.649 4.340 -0.002 0.000 0.266 164 R C -1.431 174.925 176.300 0.094 0.000 1.091 164 R CA -0.787 55.364 56.100 0.084 0.000 0.927 164 R CB 1.424 31.732 30.300 0.013 0.000 1.240 164 R HN 0.981 nan 8.270 nan 0.000 0.449 165 N N 1.990 120.730 118.700 0.067 0.000 2.424 165 N HA 0.125 4.864 4.740 -0.002 0.000 0.257 165 N C -0.856 174.684 175.510 0.050 0.000 1.250 165 N CA 0.027 53.105 53.050 0.046 0.000 0.946 165 N CB 0.714 39.219 38.487 0.031 0.000 1.175 165 N HN 0.450 nan 8.380 nan 0.000 0.477 166 D N -0.285 120.146 120.400 0.052 0.000 2.570 166 D HA 0.283 4.921 4.640 -0.002 0.000 0.266 166 D C 0.643 176.967 176.300 0.039 0.000 1.182 166 D CA -0.348 53.685 54.000 0.056 0.000 1.088 166 D CB 0.453 41.303 40.800 0.084 0.000 1.186 166 D HN 0.389 nan 8.370 nan 0.000 0.618 167 K N 0.072 120.494 120.400 0.037 0.000 2.437 167 K HA 0.105 4.424 4.320 -0.002 0.000 0.198 167 K C 0.865 177.481 176.600 0.027 0.000 1.024 167 K CA 0.309 56.614 56.287 0.028 0.000 1.148 167 K CB 0.014 32.529 32.500 0.024 0.000 0.860 167 K HN 0.510 nan 8.250 nan 0.000 0.515 168 T N -4.844 109.728 114.554 0.030 0.000 2.986 168 T HA 0.210 4.559 4.350 -0.002 0.000 0.264 168 T C 0.892 175.600 174.700 0.014 0.000 0.964 168 T CA 0.277 62.392 62.100 0.025 0.000 0.895 168 T CB 0.704 69.592 68.868 0.033 0.000 1.163 168 T HN 0.142 nan 8.240 nan 0.000 0.517 169 G N 1.120 109.926 108.800 0.010 0.000 2.520 169 G HA2 0.351 4.310 3.960 -0.002 0.000 0.264 169 G HA3 0.351 4.310 3.960 -0.002 0.000 0.264 169 G C -0.124 174.750 174.900 -0.045 0.000 1.140 169 G CA -0.372 44.717 45.100 -0.018 0.000 1.012 169 G HN 1.296 nan 8.290 nan 0.000 0.511 170 A N 0.419 123.217 122.820 -0.038 0.000 2.427 170 A HA 0.882 5.201 4.320 -0.002 0.000 0.298 170 A C -0.318 177.139 177.584 -0.210 0.000 1.036 170 A CA -0.637 51.325 52.037 -0.124 0.000 0.701 170 A CB 1.432 20.391 19.000 -0.068 0.000 1.250 170 A HN 0.893 nan 8.150 nan 0.000 0.412 171 I N 2.333 122.712 120.570 -0.318 0.000 2.474 171 I HA 0.403 4.572 4.170 -0.002 0.000 0.294 171 I C -0.477 175.340 176.117 -0.499 0.000 1.005 171 I CA -0.559 60.608 61.300 -0.222 0.000 1.113 171 I CB 1.844 39.858 38.000 0.023 0.000 1.289 171 I HN 0.691 nan 8.210 nan 0.000 0.436 172 H N 5.411 124.413 119.070 -0.113 0.000 2.386 172 H HA 0.482 5.037 4.556 -0.001 0.000 0.232 172 H C -0.535 174.655 175.328 -0.230 0.000 1.416 172 H CA -0.422 55.399 56.048 -0.377 0.000 1.285 172 H CB 0.901 30.395 29.762 -0.448 0.000 1.625 172 H HN 0.620 nan 8.280 nan 0.000 0.521 173 A N 3.149 125.906 122.820 -0.106 0.000 2.274 173 A HA 0.492 4.811 4.320 -0.002 0.000 0.309 173 A C -2.348 175.048 177.584 -0.313 0.000 1.226 173 A CA -1.518 50.437 52.037 -0.136 0.000 0.853 173 A CB 1.064 20.053 19.000 -0.018 0.000 1.146 173 A HN 0.180 nan 8.150 nan 0.000 0.518 174 P HA 0.341 nan 4.420 nan 0.000 0.278 174 P C 0.399 177.583 177.300 -0.194 0.000 1.258 174 P CA -0.165 62.847 63.100 -0.147 0.000 0.811 174 P CB 1.390 33.060 31.700 -0.050 0.000 1.063 175 V N -3.937 115.893 119.914 -0.141 0.000 3.382 175 V HA 0.659 4.778 4.120 -0.002 0.000 0.296 175 V C 0.471 176.534 176.094 -0.052 0.000 1.529 175 V CA 0.531 62.765 62.300 -0.110 0.000 1.048 175 V CB -0.095 31.654 31.823 -0.125 0.000 0.878 175 V HN 0.874 nan 8.190 nan 0.000 0.442 176 G N 0.383 109.163 108.800 -0.033 0.000 2.350 176 G HA2 0.284 4.243 3.960 -0.002 0.000 0.276 176 G HA3 0.284 4.243 3.960 -0.002 0.000 0.276 176 G C -1.652 173.283 174.900 0.058 0.000 1.313 176 G CA -0.661 44.429 45.100 -0.016 0.000 0.903 176 G HN 0.256 nan 8.290 nan 0.000 0.490 177 K N -0.555 119.946 120.400 0.167 0.000 2.295 177 K HA 0.701 5.020 4.320 -0.002 0.000 0.239 177 K C 0.935 177.675 176.600 0.234 0.000 0.991 177 K CA -0.281 56.150 56.287 0.239 0.000 0.845 177 K CB 2.235 34.951 32.500 0.359 0.000 1.197 177 K HN 0.655 nan 8.250 nan 0.000 0.441 178 A N 0.436 123.321 122.820 0.109 0.000 2.119 178 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 178 A C 1.479 179.049 177.584 -0.023 0.000 1.152 178 A CA 1.166 53.228 52.037 0.043 0.000 0.708 178 A CB -0.445 18.563 19.000 0.014 0.000 0.805 178 A HN 0.643 nan 8.150 nan 0.000 0.460 179 S N -0.901 114.724 115.700 -0.126 0.000 2.754 179 S HA 0.370 4.839 4.470 -0.002 0.000 0.223 179 S C -0.199 174.016 174.600 -0.641 0.000 0.951 179 S CA -0.345 57.629 58.200 -0.378 0.000 0.954 179 S CB -0.795 62.115 63.200 -0.483 0.000 0.780 179 S HN 0.204 nan 8.310 nan 0.000 0.509 180 F N 1.708 121.631 119.950 -0.045 0.000 2.551 180 F HA 0.555 5.080 4.527 -0.003 0.000 0.316 180 F C -2.455 173.293 175.800 -0.088 0.000 1.089 180 F CA -2.810 55.152 58.000 -0.063 0.000 0.915 180 F CB 1.083 40.042 39.000 -0.069 0.000 1.186 180 F HN -0.142 nan 8.300 nan 0.000 0.456 181 P HA -0.050 nan 4.420 nan 0.000 0.266 181 P C -2.068 175.185 177.300 -0.077 0.000 1.186 181 P CA -0.784 62.307 63.100 -0.015 0.000 0.767 181 P CB 0.249 31.944 31.700 -0.009 0.000 0.820 182 P HA -0.153 nan 4.420 nan 0.000 0.225 182 P C 0.976 178.151 177.300 -0.209 0.000 1.148 182 P CA 1.330 64.246 63.100 -0.306 0.000 0.779 182 P CB 0.004 31.220 31.700 -0.807 0.000 0.780 183 E N 1.731 121.853 120.200 -0.129 0.000 2.347 183 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 183 E C 1.775 178.314 176.600 -0.103 0.000 1.008 183 E CA 1.094 57.455 56.400 -0.065 0.000 0.852 183 E CB -0.761 28.929 29.700 -0.017 0.000 0.783 183 E HN 0.412 nan 8.360 nan 0.000 0.505 184 K N -0.042 120.226 120.400 -0.222 0.000 2.335 184 K HA 0.169 4.488 4.320 -0.002 0.000 0.195 184 K C 1.759 178.217 176.600 -0.236 0.000 1.058 184 K CA -0.079 55.908 56.287 -0.500 0.000 0.988 184 K CB 0.052 31.956 32.500 -0.992 0.000 0.880 184 K HN -0.024 nan 8.250 nan 0.000 0.513 185 L N 1.727 122.868 121.223 -0.136 0.000 2.044 185 L HA 0.036 4.375 4.340 -0.002 0.000 0.205 185 L C 2.684 179.546 176.870 -0.013 0.000 1.075 185 L CA 2.009 56.814 54.840 -0.059 0.000 0.747 185 L CB -1.258 40.767 42.059 -0.056 0.000 0.903 185 L HN 0.378 nan 8.230 nan 0.000 0.435 186 A N -0.173 122.636 122.820 -0.019 0.000 1.972 186 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 186 A C 1.865 179.481 177.584 0.054 0.000 1.169 186 A CA 1.857 53.908 52.037 0.024 0.000 0.635 186 A CB -0.442 18.579 19.000 0.034 0.000 0.810 186 A HN 0.382 nan 8.150 nan 0.000 0.446 187 D N -0.080 120.363 120.400 0.072 0.000 2.149 187 D HA -0.083 4.556 4.640 -0.002 0.000 0.201 187 D C 1.583 177.954 176.300 0.118 0.000 0.972 187 D CA 1.081 55.149 54.000 0.112 0.000 0.835 187 D CB -0.315 40.602 40.800 0.195 0.000 0.966 187 D HN 0.379 nan 8.370 nan 0.000 0.476 188 N N 0.288 119.066 118.700 0.130 0.000 2.171 188 N HA -0.003 4.736 4.740 -0.002 0.000 0.184 188 N C 1.954 177.528 175.510 0.107 0.000 1.021 188 N CA 0.391 53.511 53.050 0.116 0.000 0.854 188 N CB -0.174 38.372 38.487 0.099 0.000 0.994 188 N HN 0.227 nan 8.380 nan 0.000 0.426 189 I N 0.625 121.242 120.570 0.080 0.000 2.179 189 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 189 I C 2.564 178.765 176.117 0.140 0.000 1.088 189 I CA 1.028 62.386 61.300 0.096 0.000 1.357 189 I CB -0.169 37.867 38.000 0.060 0.000 1.051 189 I HN 0.102 nan 8.210 nan 0.000 0.409 190 R N 1.005 121.560 120.500 0.092 0.000 2.075 190 R HA -0.126 4.213 4.340 -0.002 0.000 0.232 190 R C 2.348 178.678 176.300 0.051 0.000 1.126 190 R CA 1.448 57.585 56.100 0.061 0.000 0.963 190 R CB -0.202 30.125 30.300 0.046 0.000 0.858 190 R HN 0.366 nan 8.270 nan 0.000 0.435 191 A N 0.019 122.881 122.820 0.071 0.000 2.015 191 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 191 A C 1.826 179.447 177.584 0.063 0.000 1.163 191 A CA 0.845 52.913 52.037 0.052 0.000 0.646 191 A CB -0.566 18.468 19.000 0.057 0.000 0.806 191 A HN 0.514 nan 8.150 nan 0.000 0.448 192 F N 0.578 120.500 119.950 -0.047 0.000 2.259 192 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 192 F C 1.811 177.535 175.800 -0.128 0.000 1.088 192 F CA 0.849 58.792 58.000 -0.096 0.000 1.358 192 F CB 0.012 38.958 39.000 -0.089 0.000 1.040 192 F HN 0.112 nan 8.300 nan 0.000 0.505 193 I N 0.514 121.021 120.570 -0.104 0.000 2.142 193 I HA -0.236 3.933 4.170 -0.002 0.000 0.240 193 I C 2.432 178.419 176.117 -0.218 0.000 1.078 193 I CA 1.300 62.491 61.300 -0.181 0.000 1.343 193 I CB -1.310 36.649 38.000 -0.068 0.000 1.046 193 I HN 0.135 nan 8.210 nan 0.000 0.405 194 R N 0.799 121.208 120.500 -0.152 0.000 2.115 194 R HA 0.009 4.348 4.340 -0.002 0.000 0.230 194 R C 2.177 178.393 176.300 -0.140 0.000 1.111 194 R CA 1.260 57.283 56.100 -0.129 0.000 0.976 194 R CB -0.714 29.535 30.300 -0.086 0.000 0.870 194 R HN 0.392 nan 8.270 nan 0.000 0.445 195 A N 0.438 123.153 122.820 -0.176 0.000 2.014 195 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 195 A C 2.086 179.534 177.584 -0.226 0.000 1.163 195 A CA 0.739 52.687 52.037 -0.149 0.000 0.652 195 A CB -0.227 18.708 19.000 -0.108 0.000 0.808 195 A HN 0.199 nan 8.150 nan 0.000 0.449 196 L N -0.682 120.259 121.223 -0.470 0.000 2.209 196 L HA 0.062 4.401 4.340 -0.002 0.000 0.207 196 L C 1.764 178.612 176.870 -0.038 0.000 1.094 196 L CA 1.336 55.911 54.840 -0.441 0.000 0.790 196 L CB -0.241 41.371 42.059 -0.746 0.000 0.932 196 L HN 0.248 nan 8.230 nan 0.000 0.447 197 E N -0.004 120.138 120.200 -0.097 0.000 2.478 197 E HA -0.002 4.347 4.350 -0.002 0.000 0.198 197 E C 1.929 178.391 176.600 -0.229 0.000 1.046 197 E CA 0.769 57.082 56.400 -0.145 0.000 0.870 197 E CB -0.147 29.496 29.700 -0.095 0.000 0.818 197 E HN 0.527 nan 8.360 nan 0.000 0.527 198 A N 0.606 123.338 122.820 -0.147 0.000 2.248 198 A HA -0.119 4.200 4.320 -0.002 0.000 0.210 198 A C 0.323 177.663 177.584 -0.407 0.000 1.174 198 A CA 0.610 52.518 52.037 -0.214 0.000 0.750 198 A CB -0.572 18.331 19.000 -0.162 0.000 0.780 198 A HN 0.137 nan 8.150 nan 0.000 0.478 199 H N -0.779 118.071 119.070 -0.367 0.000 2.412 199 H HA 0.320 4.875 4.556 -0.001 0.000 0.239 199 H C -0.206 174.682 175.328 -0.733 0.000 1.388 199 H CA -0.553 55.244 56.048 -0.418 0.000 1.148 199 H CB 0.140 29.749 29.762 -0.255 0.000 1.637 199 H HN 0.190 nan 8.280 nan 0.000 0.542 200 K N 2.666 122.801 120.400 -0.442 0.000 2.436 200 K HA 0.091 4.410 4.320 -0.002 0.000 0.282 200 K C -2.380 174.108 176.600 -0.186 0.000 1.044 200 K CA -1.339 54.741 56.287 -0.345 0.000 1.028 200 K CB 0.244 32.631 32.500 -0.190 0.000 0.919 200 K HN 0.162 nan 8.250 nan 0.000 0.474 201 P HA -0.043 nan 4.420 nan 0.000 0.263 201 P C -1.081 176.231 177.300 0.019 0.000 1.195 201 P CA -0.032 63.089 63.100 0.035 0.000 0.762 201 P CB 0.579 32.367 31.700 0.146 0.000 0.799 202 E N 3.152 123.363 120.200 0.019 0.000 2.081 202 E HA 0.283 4.632 4.350 -0.002 0.000 0.270 202 E C 0.422 177.037 176.600 0.024 0.000 1.180 202 E CA -0.091 56.317 56.400 0.012 0.000 0.926 202 E CB -0.937 28.769 29.700 0.010 0.000 1.035 202 E HN 0.765 nan 8.360 nan 0.000 0.418 203 G N 3.490 112.303 108.800 0.022 0.000 2.545 203 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.279 203 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.279 203 G C 0.683 175.607 174.900 0.040 0.000 1.131 203 G CA 0.043 45.159 45.100 0.026 0.000 1.100 203 G HN 0.724 nan 8.290 nan 0.000 0.525 204 A N 0.931 123.779 122.820 0.046 0.000 1.883 204 A HA 0.158 4.477 4.320 -0.002 0.000 0.217 204 A C 2.101 179.721 177.584 0.060 0.000 1.186 204 A CA 2.248 54.326 52.037 0.069 0.000 0.624 204 A CB -0.288 18.758 19.000 0.076 0.000 0.822 204 A HN 1.508 nan 8.150 nan 0.000 0.444 205 K N -1.337 119.089 120.400 0.044 0.000 3.069 205 K HA -0.181 4.138 4.320 -0.002 0.000 0.267 205 K C 0.504 177.126 176.600 0.038 0.000 1.082 205 K CA 1.090 57.398 56.287 0.035 0.000 0.782 205 K CB -2.187 30.332 32.500 0.032 0.000 1.230 205 K HN 1.651 nan 8.250 nan 0.000 0.488 206 G N -1.587 107.239 108.800 0.045 0.000 2.439 206 G HA2 0.080 4.039 3.960 -0.002 0.000 0.186 206 G HA3 0.080 4.039 3.960 -0.002 0.000 0.186 206 G C -1.243 173.694 174.900 0.063 0.000 1.260 206 G CA -0.196 44.931 45.100 0.044 0.000 1.020 206 G HN 0.029 nan 8.290 nan 0.000 0.470 207 T N 0.917 115.510 114.554 0.065 0.000 2.859 207 T HA 0.468 4.817 4.350 -0.002 0.000 0.281 207 T C 0.633 175.407 174.700 0.124 0.000 1.005 207 T CA -0.020 62.136 62.100 0.093 0.000 1.025 207 T CB 1.930 70.837 68.868 0.065 0.000 0.977 207 T HN 0.671 nan 8.240 nan 0.000 0.458 208 F N 2.527 122.492 119.950 0.026 0.000 2.234 208 F HA 0.277 4.802 4.527 -0.002 0.000 0.299 208 F C 0.458 176.267 175.800 0.015 0.000 1.087 208 F CA 0.690 58.703 58.000 0.021 0.000 1.340 208 F CB 0.072 39.085 39.000 0.021 0.000 1.031 208 F HN 0.384 nan 8.300 nan 0.000 0.500 209 L N 1.100 122.274 121.223 -0.083 0.000 2.319 209 L HA 0.364 4.703 4.340 -0.002 0.000 0.281 209 L C 0.717 177.546 176.870 -0.069 0.000 1.005 209 L CA -0.530 54.203 54.840 -0.178 0.000 0.828 209 L CB 1.225 43.255 42.059 -0.049 0.000 1.227 209 L HN -0.007 nan 8.230 nan 0.000 0.415 210 R N 1.638 122.084 120.500 -0.090 0.000 2.087 210 R HA 0.198 4.537 4.340 -0.002 0.000 0.216 210 R C -0.157 176.118 176.300 -0.042 0.000 1.114 210 R CA 0.781 56.857 56.100 -0.040 0.000 1.002 210 R CB 0.317 30.602 30.300 -0.025 0.000 0.903 210 R HN 0.716 nan 8.270 nan 0.000 0.445 211 S N -0.666 114.997 115.700 -0.061 0.000 2.535 211 S HA 0.491 4.960 4.470 -0.002 0.000 0.272 211 S C -0.849 173.638 174.600 -0.189 0.000 1.149 211 S CA -1.055 57.054 58.200 -0.153 0.000 0.888 211 S CB 2.235 65.330 63.200 -0.175 0.000 1.110 211 S HN -0.122 nan 8.310 nan 0.000 0.463 212 V N 2.446 122.178 119.914 -0.304 0.000 2.715 212 V HA 0.674 4.793 4.120 -0.002 0.000 0.310 212 V C -1.517 174.354 176.094 -0.372 0.000 1.054 212 V CA -0.624 61.574 62.300 -0.169 0.000 0.928 212 V CB 1.452 33.256 31.823 -0.032 0.000 1.007 212 V HN 0.947 nan 8.190 nan 0.000 0.437 213 Y N 1.382 121.723 120.300 0.069 0.000 2.477 213 Y HA 0.689 5.238 4.550 -0.001 0.000 0.347 213 Y C -0.267 175.654 175.900 0.035 0.000 0.981 213 Y CA -1.018 57.104 58.100 0.037 0.000 1.033 213 Y CB 2.248 40.705 38.460 -0.005 0.000 1.245 213 Y HN 0.307 nan 8.280 nan 0.000 0.455 214 V N 2.410 122.410 119.914 0.143 0.000 2.357 214 V HA 0.674 4.793 4.120 -0.002 0.000 0.284 214 V C -0.273 175.837 176.094 0.026 0.000 1.018 214 V CA -0.279 62.065 62.300 0.073 0.000 0.841 214 V CB 1.510 33.354 31.823 0.035 0.000 0.991 214 V HN 0.897 nan 8.190 nan 0.000 0.437 215 T N 2.946 117.504 114.554 0.007 0.000 2.843 215 T HA 0.633 4.982 4.350 -0.002 0.000 0.302 215 T C -0.254 174.441 174.700 -0.008 0.000 1.232 215 T CA 0.011 62.086 62.100 -0.042 0.000 1.009 215 T CB 2.068 70.845 68.868 -0.152 0.000 1.254 215 T HN 0.817 nan 8.240 nan 0.000 0.504 216 T N -0.502 114.042 114.554 -0.016 0.000 2.912 216 T HA 0.392 4.741 4.350 -0.002 0.000 0.280 216 T C 1.760 176.463 174.700 0.004 0.000 0.989 216 T CA 0.153 62.256 62.100 0.005 0.000 0.995 216 T CB 0.787 69.657 68.868 0.004 0.000 1.077 216 T HN 0.795 nan 8.240 nan 0.000 0.531 217 T N -1.269 113.294 114.554 0.016 0.000 2.929 217 T HA -0.081 4.268 4.350 -0.002 0.000 0.271 217 T C 1.554 176.246 174.700 -0.014 0.000 1.085 217 T CA 1.079 63.185 62.100 0.009 0.000 1.125 217 T CB -0.321 68.550 68.868 0.006 0.000 0.874 217 T HN 0.609 nan 8.240 nan 0.000 0.494 218 M N 0.141 119.731 119.600 -0.017 0.000 2.564 218 M HA 0.390 4.869 4.480 -0.002 0.000 0.254 218 M C 1.284 177.569 176.300 -0.025 0.000 1.299 218 M CA 0.104 55.388 55.300 -0.026 0.000 1.143 218 M CB 0.649 33.233 32.600 -0.027 0.000 1.427 218 M HN 0.359 nan 8.290 nan 0.000 0.538 219 G N 1.593 110.381 108.800 -0.021 0.000 2.588 219 G HA2 0.411 4.370 3.960 -0.002 0.000 0.278 219 G HA3 0.411 4.370 3.960 -0.002 0.000 0.278 219 G C -2.664 172.212 174.900 -0.041 0.000 1.307 219 G CA -0.911 44.174 45.100 -0.025 0.000 1.016 219 G HN 0.157 nan 8.290 nan 0.000 0.503 220 P HA 0.233 nan 4.420 nan 0.000 0.274 220 P C -0.473 176.789 177.300 -0.064 0.000 1.256 220 P CA -0.248 62.822 63.100 -0.050 0.000 0.795 220 P CB 1.366 33.044 31.700 -0.037 0.000 1.038 221 S N -0.389 115.270 115.700 -0.068 0.000 2.509 221 S HA 0.488 4.957 4.470 -0.002 0.000 0.297 221 S C -0.827 173.789 174.600 0.026 0.000 1.118 221 S CA -0.637 57.529 58.200 -0.057 0.000 1.074 221 S CB 0.232 63.343 63.200 -0.148 0.000 1.038 221 S HN 0.194 nan 8.310 nan 0.000 0.498 222 V N 5.680 125.634 119.914 0.066 0.000 2.443 222 V HA 0.470 4.589 4.120 -0.002 0.000 0.293 222 V C 0.187 176.366 176.094 0.142 0.000 1.021 222 V CA -0.875 61.459 62.300 0.057 0.000 0.848 222 V CB 1.428 33.172 31.823 -0.131 0.000 0.998 222 V HN 0.898 nan 8.190 nan 0.000 0.424 223 R N 5.690 126.290 120.500 0.167 0.000 2.442 223 R HA 0.431 4.770 4.340 -0.002 0.000 0.291 223 R C -0.361 175.935 176.300 -0.008 0.000 1.069 223 R CA -0.254 55.789 56.100 -0.095 0.000 1.022 223 R CB 0.550 30.738 30.300 -0.186 0.000 0.976 223 R HN 0.752 nan 8.270 nan 0.000 0.443 224 I N 1.075 121.602 120.570 -0.072 0.000 2.910 224 I HA 0.361 4.530 4.170 -0.002 0.000 0.310 224 I C -0.730 175.381 176.117 -0.011 0.000 1.043 224 I CA -1.072 60.238 61.300 0.018 0.000 1.053 224 I CB 1.426 39.452 38.000 0.044 0.000 1.242 224 I HN 0.570 nan 8.210 nan 0.000 0.452 225 N N 4.322 123.041 118.700 0.031 0.000 2.431 225 N HA 0.225 4.964 4.740 -0.002 0.000 0.265 225 N C -1.987 173.550 175.510 0.045 0.000 1.184 225 N CA -1.573 51.498 53.050 0.035 0.000 0.943 225 N CB 1.118 39.634 38.487 0.048 0.000 1.080 225 N HN 0.372 nan 8.380 nan 0.000 0.477 226 P HA -0.051 nan 4.420 nan 0.000 0.220 226 P C -0.022 177.266 177.300 -0.020 0.000 1.148 226 P CA 1.368 64.488 63.100 0.033 0.000 0.803 226 P CB 0.192 31.939 31.700 0.077 0.000 0.782 227 H N -2.251 116.825 119.070 0.008 0.000 2.542 227 H HA 0.302 4.857 4.556 -0.002 0.000 0.283 227 H C 0.837 176.174 175.328 0.015 0.000 1.059 227 H CA -0.078 55.977 56.048 0.012 0.000 1.162 227 H CB 0.037 29.804 29.762 0.008 0.000 1.539 227 H HN 0.009 nan 8.280 nan 0.000 0.543 228 S N 0.000 115.755 115.700 0.091 0.000 2.498 228 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 228 S CA 0.000 58.241 58.200 0.069 0.000 1.107 228 S CB 0.000 63.238 63.200 0.064 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517