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 3kis_1_h DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 2.901 124.115 121.223 -0.015 0.000 2.931 2 L HA -0.219 4.121 4.340 -0.000 0.000 0.514 2 L C 1.243 178.102 176.870 -0.018 0.000 1.002 2 L CA 0.828 55.656 54.840 -0.019 0.000 1.270 2 L CB -0.715 41.329 42.059 -0.025 0.000 1.204 2 L HN 0.710 nan 8.230 nan 0.000 0.600 3 T N -1.935 112.608 114.554 -0.019 0.000 2.937 3 T HA -0.004 4.346 4.350 -0.000 0.000 0.260 3 T C 0.454 175.143 174.700 -0.017 0.000 1.051 3 T CA 1.055 63.144 62.100 -0.017 0.000 1.141 3 T CB 0.207 69.064 68.868 -0.018 0.000 0.879 3 T HN 0.630 nan 8.240 nan 0.000 0.459 4 D N 1.405 121.794 120.400 -0.019 0.000 2.476 4 D HA 0.416 5.056 4.640 -0.000 0.000 0.251 4 D C -2.229 174.061 176.300 -0.017 0.000 1.291 4 D CA -2.245 51.746 54.000 -0.014 0.000 0.939 4 D CB 1.983 42.774 40.800 -0.016 0.000 1.221 4 D HN -0.159 nan 8.370 nan 0.000 0.567 5 P HA -0.124 nan 4.420 nan 0.000 0.213 5 P C 1.352 178.634 177.300 -0.031 0.000 1.170 5 P CA 0.667 63.754 63.100 -0.023 0.000 0.902 5 P CB 0.270 31.965 31.700 -0.009 0.000 0.789 6 I N 0.340 120.909 120.570 -0.002 0.000 2.053 6 I HA -0.313 3.857 4.170 -0.000 0.000 0.236 6 I C 2.449 178.529 176.117 -0.062 0.000 1.038 6 I CA 2.163 63.445 61.300 -0.031 0.000 1.304 6 I CB -1.682 36.331 38.000 0.021 0.000 1.023 6 I HN -0.121 nan 8.210 nan 0.000 0.395 7 A N -0.252 122.538 122.820 -0.049 0.000 2.009 7 A HA -0.389 3.931 4.320 -0.000 0.000 0.222 7 A C 2.022 179.560 177.584 -0.076 0.000 1.175 7 A CA 2.632 54.629 52.037 -0.067 0.000 0.651 7 A CB -1.244 17.724 19.000 -0.054 0.000 0.815 7 A HN 0.607 nan 8.150 nan 0.000 0.459 8 D N -1.120 119.242 120.400 -0.064 0.000 2.078 8 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 8 D C 1.992 178.244 176.300 -0.079 0.000 0.990 8 D CA 1.842 55.803 54.000 -0.064 0.000 0.827 8 D CB -0.287 40.480 40.800 -0.055 0.000 0.975 8 D HN 0.442 nan 8.370 nan 0.000 0.451 9 M N -0.014 119.532 119.600 -0.090 0.000 2.110 9 M HA -0.229 4.250 4.480 -0.000 0.000 0.257 9 M C 2.052 178.282 176.300 -0.117 0.000 1.071 9 M CA 1.706 56.942 55.300 -0.105 0.000 1.096 9 M CB -0.289 32.234 32.600 -0.127 0.000 1.300 9 M HN 0.172 nan 8.290 nan 0.000 0.411 10 L N -0.864 120.279 121.223 -0.133 0.000 2.129 10 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 10 L C 2.249 179.026 176.870 -0.155 0.000 1.087 10 L CA 1.725 56.468 54.840 -0.161 0.000 0.757 10 L CB -1.533 40.421 42.059 -0.175 0.000 0.896 10 L HN 0.427 nan 8.230 nan 0.000 0.434 11 T N -0.914 113.565 114.554 -0.125 0.000 2.851 11 T HA -0.080 4.270 4.350 -0.000 0.000 0.262 11 T C 2.084 176.726 174.700 -0.096 0.000 1.043 11 T CA 0.798 62.831 62.100 -0.111 0.000 1.140 11 T CB -0.087 68.728 68.868 -0.088 0.000 0.872 11 T HN 0.251 nan 8.240 nan 0.000 0.446 12 R N 0.555 121.007 120.500 -0.081 0.000 2.091 12 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 12 R C 2.347 178.604 176.300 -0.071 0.000 1.136 12 R CA 1.221 57.283 56.100 -0.062 0.000 0.959 12 R CB -0.462 29.810 30.300 -0.048 0.000 0.856 12 R HN 0.316 nan 8.270 nan 0.000 0.437 13 I N 0.532 121.047 120.570 -0.092 0.000 2.127 13 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 13 I C 2.485 178.530 176.117 -0.120 0.000 1.075 13 I CA 1.477 62.716 61.300 -0.102 0.000 1.334 13 I CB -1.156 36.766 38.000 -0.130 0.000 1.040 13 I HN 0.241 nan 8.210 nan 0.000 0.405 14 R N 1.021 121.435 120.500 -0.143 0.000 2.091 14 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 14 R C 2.019 178.245 176.300 -0.124 0.000 1.136 14 R CA 1.606 57.614 56.100 -0.154 0.000 0.959 14 R CB -0.103 30.098 30.300 -0.165 0.000 0.856 14 R HN 0.444 nan 8.270 nan 0.000 0.437 15 N N 0.031 118.672 118.700 -0.098 0.000 2.270 15 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 15 N C 1.539 177.008 175.510 -0.068 0.000 1.016 15 N CA 1.110 54.113 53.050 -0.079 0.000 0.870 15 N CB 0.002 38.453 38.487 -0.061 0.000 0.979 15 N HN 0.282 nan 8.380 nan 0.000 0.431 16 A N 1.100 123.890 122.820 -0.050 0.000 1.841 16 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 16 A C 2.345 179.936 177.584 0.012 0.000 1.195 16 A CA 2.237 54.270 52.037 -0.007 0.000 0.611 16 A CB -1.336 17.675 19.000 0.019 0.000 0.835 16 A HN 0.450 nan 8.150 nan 0.000 0.443 17 T N -2.558 111.984 114.554 -0.020 0.000 2.918 17 T HA -0.184 4.165 4.350 -0.000 0.000 0.271 17 T C 1.767 176.335 174.700 -0.220 0.000 1.104 17 T CA 1.724 63.796 62.100 -0.046 0.000 1.114 17 T CB -0.308 68.424 68.868 -0.227 0.000 0.855 17 T HN 0.298 nan 8.240 nan 0.000 0.518 18 R N 0.884 121.235 120.500 -0.249 0.000 2.153 18 R HA 0.193 4.533 4.340 -0.000 0.000 0.218 18 R C 2.339 178.359 176.300 -0.467 0.000 1.072 18 R CA 0.911 56.786 56.100 -0.375 0.000 0.990 18 R CB -0.354 29.826 30.300 -0.200 0.000 0.889 18 R HN 0.605 nan 8.270 nan 0.000 0.452 19 V N -3.866 115.895 119.914 -0.254 0.000 3.621 19 V HA 0.216 4.336 4.120 -0.000 0.000 0.285 19 V C -0.538 175.567 176.094 0.018 0.000 1.346 19 V CA -0.639 61.591 62.300 -0.117 0.000 1.104 19 V CB -0.895 30.911 31.823 -0.028 0.000 0.913 19 V HN 0.306 nan 8.190 nan 0.000 0.432 20 Y N -0.341 120.053 120.300 0.157 0.000 3.018 20 Y HA -0.203 4.347 4.550 -0.000 0.000 0.181 20 Y C 0.717 176.592 175.900 -0.040 0.000 1.542 20 Y CA 1.047 59.237 58.100 0.151 0.000 0.975 20 Y CB -1.796 36.645 38.460 -0.031 0.000 1.379 20 Y HN 0.600 nan 8.280 nan 0.000 0.423 21 K N 1.087 121.613 120.400 0.210 0.000 2.172 21 K HA 0.214 4.534 4.320 -0.000 0.000 0.276 21 K C 1.262 177.946 176.600 0.140 0.000 1.013 21 K CA -0.165 56.191 56.287 0.116 0.000 0.913 21 K CB 0.926 33.481 32.500 0.092 0.000 1.055 21 K HN 0.480 nan 8.250 nan 0.000 0.461 22 E N 1.862 122.100 120.200 0.064 0.000 2.021 22 E HA -0.190 4.160 4.350 -0.000 0.000 0.200 22 E C 0.108 176.816 176.600 0.180 0.000 1.015 22 E CA 1.752 58.215 56.400 0.105 0.000 0.824 22 E CB 0.112 29.868 29.700 0.093 0.000 0.762 22 E HN 0.653 nan 8.360 nan 0.000 0.454 23 S N -1.910 113.849 115.700 0.098 0.000 2.811 23 S HA 0.610 5.080 4.470 -0.000 0.000 0.311 23 S C -0.399 174.183 174.600 -0.030 0.000 1.152 23 S CA -0.446 57.745 58.200 -0.015 0.000 0.864 23 S CB 2.216 65.279 63.200 -0.229 0.000 1.226 23 S HN 0.151 nan 8.310 nan 0.000 0.541 24 T N -0.290 114.210 114.554 -0.089 0.000 2.802 24 T HA 0.583 4.932 4.350 -0.000 0.000 0.311 24 T C -2.256 172.413 174.700 -0.053 0.000 1.405 24 T CA -0.531 61.541 62.100 -0.047 0.000 1.016 24 T CB 1.444 70.299 68.868 -0.022 0.000 1.352 24 T HN 0.785 nan 8.240 nan 0.000 0.498 25 D N 0.271 120.677 120.400 0.010 0.000 2.449 25 D HA 0.763 5.403 4.640 -0.000 0.000 0.250 25 D C -0.838 175.548 176.300 0.143 0.000 1.050 25 D CA -0.385 53.676 54.000 0.101 0.000 1.024 25 D CB 2.002 42.890 40.800 0.146 0.000 1.218 25 D HN 0.503 nan 8.370 nan 0.000 0.566 26 V N -0.726 119.306 119.914 0.196 0.000 2.915 26 V HA 0.318 4.438 4.120 -0.000 0.000 0.273 26 V C -3.057 172.821 176.094 -0.359 0.000 1.538 26 V CA -1.644 60.624 62.300 -0.053 0.000 0.946 26 V CB 2.028 33.801 31.823 -0.083 0.000 1.183 26 V HN 0.308 nan 8.190 nan 0.000 0.446 27 P HA 0.250 nan 4.420 nan 0.000 0.263 27 P C -0.122 176.967 177.300 -0.353 0.000 1.175 27 P CA 1.021 63.670 63.100 -0.752 0.000 0.761 27 P CB 0.466 31.850 31.700 -0.528 0.000 0.794 28 A N 2.944 125.610 122.820 -0.258 0.000 2.386 28 A HA 0.535 4.855 4.320 -0.000 0.000 0.248 28 A C 0.270 177.797 177.584 -0.096 0.000 1.082 28 A CA 0.348 52.306 52.037 -0.132 0.000 0.789 28 A CB 0.102 19.067 19.000 -0.058 0.000 1.025 28 A HN 0.466 nan 8.150 nan 0.000 0.490 29 S N 0.069 115.727 115.700 -0.069 0.000 2.590 29 S HA 0.267 4.736 4.470 -0.000 0.000 0.286 29 S C 0.496 175.097 174.600 0.002 0.000 1.147 29 S CA -0.506 57.684 58.200 -0.016 0.000 0.963 29 S CB 0.862 64.068 63.200 0.009 0.000 1.124 29 S HN 0.822 nan 8.310 nan 0.000 0.458 30 R N 2.142 122.664 120.500 0.038 0.000 2.211 30 R HA -0.109 4.230 4.340 -0.000 0.000 0.240 30 R C 1.451 177.804 176.300 0.090 0.000 1.144 30 R CA 2.064 58.195 56.100 0.052 0.000 0.992 30 R CB -0.260 30.079 30.300 0.064 0.000 0.869 30 R HN 0.690 nan 8.270 nan 0.000 0.462 31 F N 0.599 120.518 119.950 -0.052 0.000 2.317 31 F HA 0.075 4.601 4.527 -0.000 0.000 0.293 31 F C 1.663 177.417 175.800 -0.078 0.000 1.085 31 F CA 1.037 59.006 58.000 -0.052 0.000 1.390 31 F CB 0.103 39.078 39.000 -0.042 0.000 1.077 31 F HN -0.189 nan 8.300 nan 0.000 0.517 32 K N 0.328 120.626 120.400 -0.170 0.000 2.097 32 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 32 K C 1.952 178.347 176.600 -0.342 0.000 1.050 32 K CA 1.677 57.792 56.287 -0.287 0.000 0.938 32 K CB -0.135 32.255 32.500 -0.184 0.000 0.718 32 K HN 0.366 nan 8.250 nan 0.000 0.442 33 E N 0.696 120.714 120.200 -0.302 0.000 2.017 33 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 33 E C 1.892 178.313 176.600 -0.298 0.000 0.997 33 E CA 0.871 57.021 56.400 -0.416 0.000 0.804 33 E CB -0.032 29.510 29.700 -0.262 0.000 0.757 33 E HN 0.210 nan 8.360 nan 0.000 0.448 34 E N 0.720 120.809 120.200 -0.186 0.000 2.136 34 E HA -0.253 4.097 4.350 -0.000 0.000 0.208 34 E C 2.158 178.649 176.600 -0.181 0.000 1.035 34 E CA 1.143 57.464 56.400 -0.130 0.000 0.838 34 E CB -0.344 29.291 29.700 -0.108 0.000 0.748 34 E HN 0.294 nan 8.360 nan 0.000 0.459 35 I N 0.800 121.179 120.570 -0.319 0.000 2.076 35 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 35 I C 2.781 178.799 176.117 -0.164 0.000 1.059 35 I CA 1.110 62.244 61.300 -0.276 0.000 1.317 35 I CB -1.577 36.209 38.000 -0.356 0.000 1.037 35 I HN 0.106 nan 8.210 nan 0.000 0.398 36 L N 0.147 121.244 121.223 -0.209 0.000 2.051 36 L HA -0.205 4.134 4.340 -0.000 0.000 0.214 36 L C 2.431 179.328 176.870 0.045 0.000 1.076 36 L CA 1.260 56.024 54.840 -0.127 0.000 0.758 36 L CB -0.631 41.213 42.059 -0.358 0.000 0.890 36 L HN 0.228 nan 8.230 nan 0.000 0.433 37 R N 0.131 120.656 120.500 0.042 0.000 2.400 37 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 37 R C 1.005 177.369 176.300 0.106 0.000 1.192 37 R CA 0.520 56.729 56.100 0.181 0.000 1.181 37 R CB -0.042 30.347 30.300 0.148 0.000 0.947 37 R HN 0.501 nan 8.270 nan 0.000 0.479 38 I N -2.076 118.545 120.570 0.086 0.000 5.010 38 I HA -0.116 4.053 4.170 -0.000 0.000 0.329 38 I C 1.067 177.270 176.117 0.143 0.000 1.229 38 I CA -0.178 61.175 61.300 0.088 0.000 1.399 38 I CB 0.227 38.258 38.000 0.051 0.000 1.459 38 I HN 0.054 nan 8.210 nan 0.000 0.500 39 L N 1.276 122.587 121.223 0.148 0.000 2.275 39 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 39 L C 2.565 179.586 176.870 0.252 0.000 1.119 39 L CA 2.000 56.996 54.840 0.259 0.000 0.790 39 L CB -1.346 40.800 42.059 0.144 0.000 0.919 39 L HN 0.257 nan 8.230 nan 0.000 0.443 40 A N -0.356 122.568 122.820 0.173 0.000 1.887 40 A HA -0.109 4.211 4.320 -0.000 0.000 0.210 40 A C 2.349 179.978 177.584 0.076 0.000 1.221 40 A CA 0.415 52.529 52.037 0.128 0.000 0.635 40 A CB -0.425 18.660 19.000 0.142 0.000 0.881 40 A HN 0.241 nan 8.150 nan 0.000 0.456 41 R N -0.387 120.161 120.500 0.081 0.000 2.417 41 R HA -0.116 4.223 4.340 -0.000 0.000 0.220 41 R C 0.571 176.889 176.300 0.031 0.000 1.128 41 R CA 1.333 57.464 56.100 0.052 0.000 1.048 41 R CB 0.052 30.389 30.300 0.061 0.000 0.835 41 R HN 0.416 nan 8.270 nan 0.000 0.483 42 E N -1.578 118.638 120.200 0.027 0.000 2.541 42 E HA 0.109 4.459 4.350 -0.000 0.000 0.219 42 E C 0.494 176.955 176.600 -0.232 0.000 0.922 42 E CA 0.676 57.042 56.400 -0.057 0.000 1.095 42 E CB 1.425 31.151 29.700 0.044 0.000 1.112 42 E HN 0.410 nan 8.360 nan 0.000 0.516 43 G N 1.617 110.335 108.800 -0.137 0.000 2.204 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 43 G C 0.333 175.091 174.900 -0.238 0.000 1.062 43 G CA 0.283 45.283 45.100 -0.165 0.000 0.798 43 G HN 0.204 nan 8.290 nan 0.000 0.496 44 F N -0.060 119.908 119.950 0.030 0.000 2.582 44 F HA 0.413 4.940 4.527 -0.000 0.000 0.290 44 F C 1.714 177.512 175.800 -0.003 0.000 1.115 44 F CA 0.712 58.716 58.000 0.006 0.000 1.445 44 F CB 0.287 39.283 39.000 -0.006 0.000 1.126 44 F HN 0.456 nan 8.300 nan 0.000 0.574 45 I N -3.612 117.075 120.570 0.195 0.000 3.042 45 I HA 0.406 4.576 4.170 -0.000 0.000 0.310 45 I C 0.446 176.648 176.117 0.142 0.000 1.117 45 I CA -0.966 60.429 61.300 0.158 0.000 1.003 45 I CB 2.259 40.358 38.000 0.164 0.000 1.228 45 I HN -0.271 nan 8.210 nan 0.000 0.443 46 K N 1.733 122.232 120.400 0.164 0.000 2.243 46 K HA 0.413 4.733 4.320 -0.000 0.000 0.201 46 K C 0.656 177.332 176.600 0.126 0.000 1.051 46 K CA 0.687 57.050 56.287 0.127 0.000 0.970 46 K CB 0.148 32.724 32.500 0.127 0.000 0.755 46 K HN 0.971 nan 8.250 nan 0.000 0.465 47 G N -0.036 108.887 108.800 0.204 0.000 2.369 47 G HA2 0.119 4.079 3.960 -0.000 0.000 0.293 47 G HA3 0.119 4.079 3.960 -0.000 0.000 0.293 47 G C -1.905 173.192 174.900 0.328 0.000 1.301 47 G CA -0.797 44.415 45.100 0.187 0.000 0.913 47 G HN 0.136 nan 8.290 nan 0.000 0.540 48 Y N -1.171 119.242 120.300 0.187 0.000 2.805 48 Y HA 0.903 5.453 4.550 -0.000 0.000 0.323 48 Y C -0.549 175.454 175.900 0.172 0.000 1.279 48 Y CA -0.662 57.529 58.100 0.152 0.000 1.103 48 Y CB 1.716 40.207 38.460 0.052 0.000 1.324 48 Y HN 1.108 nan 8.280 nan 0.000 0.498 49 E N -0.293 120.117 120.200 0.351 0.000 2.597 49 E HA 0.352 4.702 4.350 -0.000 0.000 0.310 49 E C -1.945 174.808 176.600 0.256 0.000 0.970 49 E CA -1.086 55.445 56.400 0.219 0.000 0.819 49 E CB 0.904 30.699 29.700 0.158 0.000 1.267 49 E HN 0.664 nan 8.360 nan 0.000 0.411 50 R N 1.739 122.385 120.500 0.243 0.000 2.513 50 R HA 0.204 4.544 4.340 -0.000 0.000 0.333 50 R C 0.733 177.113 176.300 0.134 0.000 0.925 50 R CA 0.461 56.666 56.100 0.175 0.000 1.072 50 R CB -0.094 30.292 30.300 0.144 0.000 0.914 50 R HN 0.525 nan 8.270 nan 0.000 0.408 51 V N -1.161 118.832 119.914 0.132 0.000 3.485 51 V HA 0.653 4.773 4.120 -0.000 0.000 0.293 51 V C -0.322 175.835 176.094 0.104 0.000 1.253 51 V CA -0.638 61.725 62.300 0.105 0.000 0.991 51 V CB 2.068 33.945 31.823 0.090 0.000 1.252 51 V HN 0.571 nan 8.190 nan 0.000 0.473 52 D N -1.515 118.928 120.400 0.071 0.000 2.937 52 D HA 0.643 5.283 4.640 -0.000 0.000 0.215 52 D C -1.633 174.666 176.300 -0.002 0.000 1.274 52 D CA -0.094 53.944 54.000 0.063 0.000 0.869 52 D CB 2.202 43.034 40.800 0.053 0.000 1.675 52 D HN 0.607 nan 8.370 nan 0.000 0.538 53 V N 3.941 123.831 119.914 -0.039 0.000 2.385 53 V HA 0.340 4.460 4.120 -0.000 0.000 0.277 53 V C -0.518 175.534 176.094 -0.070 0.000 1.012 53 V CA -0.734 61.489 62.300 -0.128 0.000 0.832 53 V CB 1.460 33.069 31.823 -0.356 0.000 1.028 53 V HN 0.814 nan 8.190 nan 0.000 0.436 54 D N 3.880 124.260 120.400 -0.033 0.000 2.809 54 D HA -0.174 4.466 4.640 -0.000 0.000 0.234 54 D C 1.274 177.584 176.300 0.016 0.000 1.111 54 D CA 1.199 55.192 54.000 -0.010 0.000 0.726 54 D CB -0.999 39.790 40.800 -0.019 0.000 1.089 54 D HN 1.341 nan 8.370 nan 0.000 0.436 55 G N 0.065 108.880 108.800 0.025 0.000 2.189 55 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 55 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 55 G C 0.176 175.112 174.900 0.061 0.000 0.975 55 G CA 0.976 46.099 45.100 0.037 0.000 0.644 55 G HN 0.468 nan 8.290 nan 0.000 0.537 56 K N 1.806 122.259 120.400 0.090 0.000 2.316 56 K HA 0.435 4.755 4.320 -0.000 0.000 0.267 56 K C -2.530 174.223 176.600 0.256 0.000 1.025 56 K CA -2.013 54.367 56.287 0.155 0.000 0.896 56 K CB 2.319 34.940 32.500 0.202 0.000 1.124 56 K HN 0.077 nan 8.250 nan 0.000 0.451 57 P HA -0.072 nan 4.420 nan 0.000 0.263 57 P C -1.182 176.234 177.300 0.195 0.000 1.195 57 P CA 0.482 63.682 63.100 0.166 0.000 0.762 57 P CB 0.303 32.043 31.700 0.068 0.000 0.799 58 Y N 1.675 121.979 120.300 0.006 0.000 2.665 58 Y HA 0.532 5.082 4.550 -0.000 0.000 0.336 58 Y C 0.273 176.173 175.900 0.001 0.000 1.085 58 Y CA -1.061 57.035 58.100 -0.006 0.000 1.096 58 Y CB 1.665 40.118 38.460 -0.012 0.000 1.301 58 Y HN 0.118 nan 8.280 nan 0.000 0.493 59 L N 2.226 123.527 121.223 0.130 0.000 2.372 59 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 59 L C -0.737 176.164 176.870 0.052 0.000 0.989 59 L CA -0.757 54.128 54.840 0.075 0.000 0.841 59 L CB 1.763 43.794 42.059 -0.046 0.000 1.225 59 L HN 0.409 nan 8.230 nan 0.000 0.414 60 R N 1.717 122.237 120.500 0.033 0.000 2.298 60 R HA 0.442 4.782 4.340 -0.000 0.000 0.310 60 R C -0.766 175.400 176.300 -0.223 0.000 1.068 60 R CA -0.063 55.941 56.100 -0.160 0.000 0.957 60 R CB 1.165 31.295 30.300 -0.283 0.000 1.003 60 R HN 0.337 nan 8.270 nan 0.000 0.454 61 V N 6.138 125.897 119.914 -0.259 0.000 2.326 61 V HA 0.220 4.340 4.120 -0.000 0.000 0.281 61 V C -1.002 174.976 176.094 -0.193 0.000 1.015 61 V CA -0.759 61.465 62.300 -0.126 0.000 0.823 61 V CB 0.851 32.656 31.823 -0.030 0.000 1.009 61 V HN 0.654 nan 8.190 nan 0.000 0.436 62 Y N 5.119 125.488 120.300 0.115 0.000 2.585 62 Y HA 0.324 4.874 4.550 -0.000 0.000 0.354 62 Y C 0.418 176.401 175.900 0.138 0.000 1.024 62 Y CA -0.846 57.323 58.100 0.114 0.000 1.321 62 Y CB 0.230 38.742 38.460 0.087 0.000 1.151 62 Y HN 0.335 nan 8.280 nan 0.000 0.525 63 L N 3.902 125.290 121.223 0.274 0.000 2.426 63 L HA 0.176 4.516 4.340 -0.000 0.000 0.271 63 L C 0.321 177.411 176.870 0.366 0.000 1.169 63 L CA -0.191 54.800 54.840 0.253 0.000 0.836 63 L CB 0.505 42.699 42.059 0.224 0.000 1.112 63 L HN 0.584 nan 8.230 nan 0.000 0.465 64 K N 2.031 122.534 120.400 0.172 0.000 2.138 64 K HA 0.488 4.808 4.320 -0.000 0.000 0.263 64 K C -1.353 175.324 176.600 0.128 0.000 0.965 64 K CA -0.401 56.022 56.287 0.227 0.000 0.868 64 K CB 1.125 33.697 32.500 0.121 0.000 1.083 64 K HN 0.308 nan 8.250 nan 0.000 0.443 65 Y N -0.148 120.189 120.300 0.062 0.000 2.857 65 Y HA 0.485 5.035 4.550 -0.000 0.000 0.318 65 Y C 0.766 176.674 175.900 0.013 0.000 1.313 65 Y CA -0.833 57.297 58.100 0.050 0.000 1.117 65 Y CB 0.958 39.447 38.460 0.048 0.000 1.344 65 Y HN 0.731 nan 8.280 nan 0.000 0.525 66 G N 0.289 109.199 108.800 0.183 0.000 2.535 66 G HA2 0.577 4.537 3.960 -0.000 0.000 0.303 66 G HA3 0.577 4.537 3.960 -0.000 0.000 0.303 66 G C -2.705 172.220 174.900 0.043 0.000 1.237 66 G CA -1.582 43.568 45.100 0.083 0.000 0.986 66 G HN 0.347 nan 8.290 nan 0.000 0.494 67 P HA 0.266 nan 4.420 nan 0.000 0.284 67 P C -0.072 177.211 177.300 -0.027 0.000 1.253 67 P CA -0.643 62.455 63.100 -0.004 0.000 0.800 67 P CB 1.508 33.212 31.700 0.006 0.000 0.961 68 R N 2.348 122.818 120.500 -0.050 0.000 2.705 68 R HA -0.009 4.331 4.340 -0.000 0.000 0.264 68 R C 0.461 176.740 176.300 -0.035 0.000 0.988 68 R CA 0.717 56.779 56.100 -0.063 0.000 1.103 68 R CB 0.357 30.621 30.300 -0.060 0.000 0.950 68 R HN 0.527 nan 8.270 nan 0.000 0.427 69 R N 1.032 121.513 120.500 -0.032 0.000 2.960 69 R HA 0.312 4.652 4.340 -0.000 0.000 0.249 69 R C -0.637 175.659 176.300 -0.006 0.000 1.192 69 R CA -1.041 55.053 56.100 -0.010 0.000 1.035 69 R CB 1.143 31.444 30.300 0.002 0.000 1.234 69 R HN 0.534 nan 8.270 nan 0.000 0.493 70 Q N -0.022 119.780 119.800 0.003 0.000 2.215 70 Q HA 0.452 4.792 4.340 -0.000 0.000 0.256 70 Q C 0.368 176.373 176.000 0.008 0.000 0.972 70 Q CA -0.057 55.748 55.803 0.004 0.000 0.889 70 Q CB 1.852 30.593 28.738 0.005 0.000 1.281 70 Q HN 0.845 nan 8.270 nan 0.000 0.456 71 G N 1.565 110.370 108.800 0.007 0.000 2.632 71 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.224 71 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.224 71 G C -2.495 172.412 174.900 0.012 0.000 1.341 71 G CA -0.959 44.147 45.100 0.010 0.000 0.880 71 G HN 0.491 nan 8.290 nan 0.000 0.566 72 P HA 0.427 nan 4.420 nan 0.000 0.272 72 P C -0.120 177.194 177.300 0.024 0.000 1.223 72 P CA 0.923 64.034 63.100 0.018 0.000 0.784 72 P CB 0.500 32.212 31.700 0.020 0.000 0.923 73 D N 1.923 122.339 120.400 0.027 0.000 3.205 73 D HA -0.117 4.522 4.640 -0.000 0.000 0.227 73 D C -1.387 174.930 176.300 0.028 0.000 1.171 73 D CA 0.076 54.098 54.000 0.037 0.000 0.929 73 D CB -0.276 40.554 40.800 0.050 0.000 0.900 73 D HN 0.280 nan 8.370 nan 0.000 0.404 74 P HA -0.071 nan 4.420 nan 0.000 0.247 74 P C 0.283 177.559 177.300 -0.040 0.000 1.225 74 P CA 0.120 63.214 63.100 -0.010 0.000 0.768 74 P CB 0.161 31.851 31.700 -0.017 0.000 1.020 75 R N 2.082 122.565 120.500 -0.027 0.000 2.623 75 R HA 0.149 4.489 4.340 -0.000 0.000 0.271 75 R C -1.819 174.400 176.300 -0.134 0.000 1.043 75 R CA -1.296 54.733 56.100 -0.117 0.000 1.083 75 R CB -0.464 29.875 30.300 0.065 0.000 0.974 75 R HN 0.222 nan 8.270 nan 0.000 0.436 76 P HA -0.031 nan 4.420 nan 0.000 0.271 76 P C -0.518 176.785 177.300 0.005 0.000 1.218 76 P CA -0.057 62.952 63.100 -0.153 0.000 0.780 76 P CB 0.746 32.323 31.700 -0.204 0.000 0.901 77 E N 1.759 121.991 120.200 0.054 0.000 2.435 77 E HA 0.035 4.385 4.350 -0.000 0.000 0.254 77 E C -0.345 176.288 176.600 0.054 0.000 1.289 77 E CA -0.212 56.240 56.400 0.086 0.000 0.983 77 E CB 0.456 30.214 29.700 0.096 0.000 1.010 77 E HN 0.408 nan 8.360 nan 0.000 0.509 78 Q N -0.022 119.708 119.800 -0.117 0.000 2.413 78 Q HA 0.237 4.577 4.340 -0.000 0.000 0.276 78 Q C 0.718 176.512 176.000 -0.344 0.000 1.099 78 Q CA -0.738 54.958 55.803 -0.178 0.000 0.814 78 Q CB 2.183 30.838 28.738 -0.138 0.000 1.379 78 Q HN 0.408 nan 8.270 nan 0.000 0.436 79 V N 0.666 120.488 119.914 -0.152 0.000 2.515 79 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 79 V C 0.825 177.008 176.094 0.148 0.000 1.058 79 V CA 1.435 63.746 62.300 0.018 0.000 1.064 79 V CB -0.071 31.787 31.823 0.059 0.000 0.675 79 V HN 0.591 nan 8.190 nan 0.000 0.461 80 I N -0.031 120.511 120.570 -0.046 0.000 2.460 80 I HA 0.288 4.457 4.170 -0.000 0.000 0.277 80 I C 0.727 176.771 176.117 -0.122 0.000 1.057 80 I CA -0.359 60.909 61.300 -0.054 0.000 1.179 80 I CB 1.066 38.961 38.000 -0.175 0.000 1.329 80 I HN 0.223 nan 8.210 nan 0.000 0.478 81 H N 2.237 121.305 119.070 -0.003 0.000 2.482 81 H HA 0.088 4.644 4.556 -0.000 0.000 0.286 81 H C 0.138 175.333 175.328 -0.221 0.000 1.017 81 H CA 0.763 56.810 56.048 -0.002 0.000 1.322 81 H CB 0.006 29.904 29.762 0.227 0.000 1.426 81 H HN 0.537 nan 8.280 nan 0.000 0.546 82 H N -0.856 117.900 119.070 -0.523 0.000 3.029 82 H HA 0.441 4.997 4.556 -0.000 0.000 0.358 82 H C -1.941 172.943 175.328 -0.740 0.000 1.129 82 H CA -1.359 54.161 56.048 -0.881 0.000 1.230 82 H CB 1.350 29.894 29.762 -2.031 0.000 1.827 82 H HN 0.074 nan 8.280 nan 0.000 0.530 83 I N 4.184 124.162 120.570 -0.987 0.000 2.560 83 I HA 0.429 4.599 4.170 -0.000 0.000 0.283 83 I C -1.784 173.897 176.117 -0.727 0.000 1.115 83 I CA -0.119 60.738 61.300 -0.737 0.000 1.066 83 I CB 0.863 38.573 38.000 -0.483 0.000 1.221 83 I HN 0.669 nan 8.210 nan 0.000 0.450 84 R N 4.973 125.079 120.500 -0.657 0.000 2.575 84 R HA 0.638 4.978 4.340 -0.000 0.000 0.293 84 R C -0.784 175.387 176.300 -0.215 0.000 0.983 84 R CA -1.027 54.829 56.100 -0.407 0.000 0.887 84 R CB 1.425 31.518 30.300 -0.344 0.000 1.184 84 R HN 0.655 nan 8.270 nan 0.000 0.445 85 R N 4.356 124.763 120.500 -0.156 0.000 2.491 85 R HA 0.116 4.456 4.340 -0.000 0.000 0.283 85 R C 0.256 176.515 176.300 -0.067 0.000 1.072 85 R CA 0.226 56.264 56.100 -0.103 0.000 1.048 85 R CB 0.352 30.599 30.300 -0.088 0.000 0.983 85 R HN 0.608 nan 8.270 nan 0.000 0.450 86 I N 1.212 121.752 120.570 -0.051 0.000 4.518 86 I HA 0.109 4.279 4.170 -0.000 0.000 0.231 86 I C 0.329 176.418 176.117 -0.047 0.000 1.003 86 I CA 0.395 61.674 61.300 -0.035 0.000 1.610 86 I CB -1.091 36.897 38.000 -0.021 0.000 1.481 86 I HN 0.625 nan 8.210 nan 0.000 0.462 87 S N 2.955 118.622 115.700 -0.056 0.000 2.509 87 S HA 0.049 4.519 4.470 -0.000 0.000 0.287 87 S C 0.030 174.588 174.600 -0.069 0.000 1.248 87 S CA -0.014 58.131 58.200 -0.092 0.000 1.089 87 S CB -0.394 62.735 63.200 -0.119 0.000 0.900 87 S HN 0.158 nan 8.310 nan 0.000 0.496 88 K N 5.352 125.709 120.400 -0.072 0.000 2.211 88 K HA 0.421 4.741 4.320 -0.000 0.000 0.237 88 K C -1.683 174.885 176.600 -0.054 0.000 1.002 88 K CA -2.314 53.941 56.287 -0.052 0.000 0.885 88 K CB 0.711 33.184 32.500 -0.045 0.000 1.136 88 K HN 0.297 nan 8.250 nan 0.000 0.448 89 P HA -0.099 nan 4.420 nan 0.000 0.223 89 P C 0.685 177.965 177.300 -0.033 0.000 1.151 89 P CA 1.119 64.200 63.100 -0.032 0.000 0.787 89 P CB 0.163 31.849 31.700 -0.023 0.000 0.788 90 G N -0.772 108.007 108.800 -0.035 0.000 3.337 90 G HA2 0.087 4.047 3.960 -0.000 0.000 0.246 90 G HA3 0.087 4.047 3.960 -0.000 0.000 0.246 90 G C 0.593 175.470 174.900 -0.038 0.000 1.131 90 G CA -0.245 44.837 45.100 -0.030 0.000 0.773 90 G HN 0.190 nan 8.290 nan 0.000 0.544 91 R N 0.561 121.027 120.500 -0.056 0.000 3.118 91 R HA 0.076 4.416 4.340 -0.000 0.000 0.215 91 R C -0.711 175.513 176.300 -0.127 0.000 1.651 91 R CA -0.684 55.373 56.100 -0.073 0.000 1.020 91 R CB 0.251 30.516 30.300 -0.058 0.000 1.526 91 R HN 0.040 nan 8.270 nan 0.000 0.485 92 R N 1.636 122.035 120.500 -0.168 0.000 2.449 92 R HA 0.185 4.524 4.340 -0.000 0.000 0.296 92 R C -0.122 175.862 176.300 -0.527 0.000 1.047 92 R CA -0.218 55.675 56.100 -0.345 0.000 1.018 92 R CB 0.781 30.882 30.300 -0.332 0.000 0.962 92 R HN 0.096 nan 8.270 nan 0.000 0.428 93 V N 5.271 124.847 119.914 -0.563 0.000 2.435 93 V HA 0.402 4.522 4.120 -0.000 0.000 0.290 93 V C -0.721 175.037 176.094 -0.560 0.000 1.030 93 V CA -0.580 61.460 62.300 -0.434 0.000 0.881 93 V CB 0.985 32.697 31.823 -0.186 0.000 0.983 93 V HN 0.535 nan 8.190 nan 0.000 0.445 94 Y N 2.948 123.255 120.300 0.011 0.000 2.605 94 Y HA 0.833 5.382 4.550 -0.000 0.000 0.343 94 Y C -0.041 175.867 175.900 0.013 0.000 1.036 94 Y CA -1.226 56.881 58.100 0.012 0.000 1.065 94 Y CB 2.301 40.766 38.460 0.007 0.000 1.288 94 Y HN 0.509 nan 8.280 nan 0.000 0.481 95 V N -1.427 118.606 119.914 0.199 0.000 3.120 95 V HA 1.004 5.124 4.120 -0.000 0.000 0.303 95 V C -0.264 175.878 176.094 0.080 0.000 1.238 95 V CA -0.940 61.425 62.300 0.109 0.000 1.008 95 V CB 1.422 33.293 31.823 0.080 0.000 1.064 95 V HN 1.003 nan 8.190 nan 0.000 0.434 96 G N 0.126 108.960 108.800 0.056 0.000 2.528 96 G HA2 0.479 4.439 3.960 -0.000 0.000 0.289 96 G HA3 0.479 4.439 3.960 -0.000 0.000 0.289 96 G C 0.698 175.620 174.900 0.037 0.000 1.192 96 G CA 0.029 45.152 45.100 0.038 0.000 0.921 96 G HN 1.411 nan 8.290 nan 0.000 0.512 97 V N 0.410 120.341 119.914 0.029 0.000 2.407 97 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 97 V C 2.711 178.821 176.094 0.027 0.000 1.055 97 V CA 2.623 64.941 62.300 0.028 0.000 1.049 97 V CB -0.520 31.317 31.823 0.023 0.000 0.662 97 V HN 0.850 nan 8.190 nan 0.000 0.455 98 K N 0.122 120.536 120.400 0.023 0.000 2.515 98 K HA -0.054 4.266 4.320 -0.000 0.000 0.196 98 K C 0.484 177.098 176.600 0.023 0.000 1.038 98 K CA 1.190 57.490 56.287 0.021 0.000 0.967 98 K CB -0.165 32.346 32.500 0.017 0.000 0.780 98 K HN 0.566 nan 8.250 nan 0.000 0.483 99 E N 1.599 121.816 120.200 0.028 0.000 3.568 99 E HA 0.309 4.659 4.350 -0.000 0.000 0.213 99 E C -1.057 175.565 176.600 0.036 0.000 1.197 99 E CA -0.191 56.228 56.400 0.031 0.000 1.126 99 E CB 0.692 30.413 29.700 0.034 0.000 1.285 99 E HN 0.210 nan 8.360 nan 0.000 0.418 100 I N 1.719 122.309 120.570 0.035 0.000 2.418 100 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 100 I C -2.265 173.875 176.117 0.038 0.000 1.008 100 I CA -2.559 58.765 61.300 0.040 0.000 1.104 100 I CB 1.614 39.639 38.000 0.041 0.000 1.264 100 I HN -0.013 nan 8.210 nan 0.000 0.438 101 P HA -0.015 nan 4.420 nan 0.000 0.264 101 P C -0.762 176.565 177.300 0.044 0.000 1.179 101 P CA -0.071 63.055 63.100 0.044 0.000 0.763 101 P CB 0.398 32.131 31.700 0.054 0.000 0.806 102 R N 2.178 122.699 120.500 0.035 0.000 2.666 102 R HA 0.266 4.606 4.340 -0.000 0.000 0.275 102 R C -0.853 175.464 176.300 0.029 0.000 1.266 102 R CA -0.550 55.567 56.100 0.028 0.000 1.401 102 R CB -0.319 29.988 30.300 0.012 0.000 1.145 102 R HN 0.195 nan 8.270 nan 0.000 0.581 103 V N 2.980 122.929 119.914 0.058 0.000 2.599 103 V HA -0.003 4.117 4.120 -0.000 0.000 0.300 103 V C 1.096 177.196 176.094 0.010 0.000 1.034 103 V CA -0.241 62.109 62.300 0.082 0.000 1.115 103 V CB 0.385 32.312 31.823 0.173 0.000 0.934 103 V HN 0.706 nan 8.190 nan 0.000 0.485 104 R N 3.428 123.862 120.500 -0.109 0.000 3.301 104 R HA -0.248 4.092 4.340 -0.000 0.000 0.249 104 R C 1.157 177.360 176.300 -0.162 0.000 0.964 104 R CA 1.000 56.927 56.100 -0.288 0.000 0.653 104 R CB -1.667 28.373 30.300 -0.433 0.000 1.043 104 R HN 0.902 nan 8.270 nan 0.000 0.454 105 R N -2.340 118.097 120.500 -0.106 0.000 4.024 105 R HA -0.271 4.069 4.340 -0.000 0.000 0.391 105 R C 1.105 177.383 176.300 -0.037 0.000 1.157 105 R CA 2.923 58.982 56.100 -0.069 0.000 1.215 105 R CB -1.583 28.664 30.300 -0.088 0.000 1.738 105 R HN 1.250 nan 8.270 nan 0.000 0.566 106 G N -2.523 106.264 108.800 -0.021 0.000 3.006 106 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.195 106 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.195 106 G C 0.800 175.718 174.900 0.030 0.000 1.034 106 G CA 0.078 45.183 45.100 0.008 0.000 0.807 106 G HN 0.190 nan 8.290 nan 0.000 0.469 107 L N 1.561 122.791 121.223 0.012 0.000 2.191 107 L HA 0.240 4.580 4.340 -0.000 0.000 0.212 107 L C 1.936 178.889 176.870 0.139 0.000 1.103 107 L CA 1.158 56.025 54.840 0.046 0.000 0.769 107 L CB -0.919 41.143 42.059 0.005 0.000 0.908 107 L HN 0.397 nan 8.230 nan 0.000 0.438 108 G N -0.278 108.614 108.800 0.153 0.000 2.502 108 G HA2 0.513 4.473 3.960 -0.000 0.000 0.305 108 G HA3 0.513 4.473 3.960 -0.000 0.000 0.305 108 G C -0.850 174.205 174.900 0.259 0.000 1.190 108 G CA -0.457 44.827 45.100 0.306 0.000 0.933 108 G HN 0.013 nan 8.290 nan 0.000 0.503 109 I N -0.665 120.087 120.570 0.303 0.000 2.863 109 I HA 0.745 4.915 4.170 -0.000 0.000 0.311 109 I C -0.477 175.728 176.117 0.146 0.000 1.026 109 I CA -1.315 60.117 61.300 0.219 0.000 1.077 109 I CB 2.228 40.402 38.000 0.290 0.000 1.262 109 I HN 0.603 nan 8.210 nan 0.000 0.461 110 A N 7.276 130.158 122.820 0.103 0.000 2.611 110 A HA 0.520 4.840 4.320 -0.000 0.000 0.282 110 A C -0.799 176.815 177.584 0.050 0.000 1.114 110 A CA -0.510 51.568 52.037 0.068 0.000 0.800 110 A CB 0.292 19.338 19.000 0.076 0.000 1.325 110 A HN 0.583 nan 8.150 nan 0.000 0.411 111 I N 1.864 122.448 120.570 0.023 0.000 3.079 111 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 111 I C -0.056 176.080 176.117 0.032 0.000 1.094 111 I CA -0.594 60.717 61.300 0.018 0.000 1.295 111 I CB 1.017 39.003 38.000 -0.023 0.000 1.443 111 I HN 0.707 nan 8.210 nan 0.000 0.607 112 L N 0.446 121.697 121.223 0.048 0.000 2.781 112 L HA 0.350 4.690 4.340 -0.000 0.000 0.256 112 L C -0.746 176.188 176.870 0.108 0.000 0.930 112 L CA -0.670 54.218 54.840 0.080 0.000 0.967 112 L CB 1.381 43.487 42.059 0.078 0.000 1.551 112 L HN 0.442 nan 8.230 nan 0.000 0.445 113 S N 1.243 117.038 115.700 0.159 0.000 2.499 113 S HA 0.772 5.242 4.470 -0.000 0.000 0.275 113 S C 0.079 174.750 174.600 0.117 0.000 1.257 113 S CA 0.568 58.876 58.200 0.179 0.000 1.050 113 S CB 0.458 63.812 63.200 0.257 0.000 0.937 113 S HN 0.998 nan 8.310 nan 0.000 0.490 114 T N 0.764 115.371 114.554 0.088 0.000 2.907 114 T HA 0.453 4.803 4.350 -0.000 0.000 0.290 114 T C 0.943 175.665 174.700 0.036 0.000 1.066 114 T CA -0.209 61.923 62.100 0.053 0.000 1.012 114 T CB 1.067 69.964 68.868 0.048 0.000 1.184 114 T HN 0.571 nan 8.240 nan 0.000 0.522 115 S N -0.796 114.912 115.700 0.014 0.000 2.660 115 S HA 0.135 4.605 4.470 -0.000 0.000 0.228 115 S C 0.827 175.436 174.600 0.015 0.000 0.966 115 S CA 0.016 58.219 58.200 0.005 0.000 0.940 115 S CB -0.617 62.577 63.200 -0.010 0.000 0.773 115 S HN 0.726 nan 8.310 nan 0.000 0.535 116 K N 0.839 121.255 120.400 0.026 0.000 2.564 116 K HA 0.417 4.737 4.320 -0.000 0.000 0.205 116 K C 0.468 177.092 176.600 0.040 0.000 1.053 116 K CA 0.157 56.461 56.287 0.028 0.000 1.072 116 K CB 0.826 33.341 32.500 0.025 0.000 0.822 116 K HN 0.493 nan 8.250 nan 0.000 0.497 117 G N 0.381 109.213 108.800 0.052 0.000 2.603 117 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 117 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 117 G C -0.760 174.190 174.900 0.084 0.000 1.286 117 G CA -1.068 44.074 45.100 0.070 0.000 0.871 117 G HN -0.061 nan 8.290 nan 0.000 0.568 118 V N 1.490 121.461 119.914 0.094 0.000 2.446 118 V HA 0.470 4.590 4.120 -0.000 0.000 0.276 118 V C 1.044 177.170 176.094 0.053 0.000 1.030 118 V CA 0.378 62.727 62.300 0.082 0.000 1.033 118 V CB -0.109 31.738 31.823 0.039 0.000 0.993 118 V HN 0.663 nan 8.190 nan 0.000 0.477 119 L N 4.085 125.341 121.223 0.055 0.000 2.256 119 L HA 0.794 5.134 4.340 -0.000 0.000 0.261 119 L C 0.350 177.250 176.870 0.049 0.000 1.022 119 L CA -0.819 54.050 54.840 0.049 0.000 0.828 119 L CB 2.248 44.336 42.059 0.048 0.000 1.374 119 L HN 0.594 nan 8.230 nan 0.000 0.436 120 T N -4.138 110.448 114.554 0.053 0.000 2.943 120 T HA 0.178 4.528 4.350 -0.000 0.000 0.284 120 T C 0.750 175.485 174.700 0.058 0.000 1.015 120 T CA -0.392 61.744 62.100 0.060 0.000 1.042 120 T CB 1.449 70.362 68.868 0.075 0.000 1.055 120 T HN 0.771 nan 8.240 nan 0.000 0.500 121 D N 2.217 122.655 120.400 0.062 0.000 2.230 121 D HA -0.319 4.320 4.640 -0.000 0.000 0.189 121 D C 1.758 178.088 176.300 0.050 0.000 1.006 121 D CA 1.622 55.656 54.000 0.057 0.000 0.853 121 D CB -0.390 40.448 40.800 0.063 0.000 0.959 121 D HN 0.676 nan 8.370 nan 0.000 0.449 122 R N 0.853 121.384 120.500 0.051 0.000 2.088 122 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 122 R C 2.735 179.058 176.300 0.038 0.000 1.136 122 R CA 1.717 57.843 56.100 0.042 0.000 0.926 122 R CB -0.381 29.944 30.300 0.043 0.000 0.837 122 R HN 0.429 nan 8.270 nan 0.000 0.429 123 E N 0.428 120.652 120.200 0.041 0.000 2.130 123 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 123 E C 2.005 178.627 176.600 0.036 0.000 0.998 123 E CA 1.325 57.747 56.400 0.037 0.000 0.806 123 E CB -0.170 29.555 29.700 0.041 0.000 0.738 123 E HN 0.407 nan 8.360 nan 0.000 0.459 124 A N 1.414 124.258 122.820 0.040 0.000 1.873 124 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 124 A C 2.119 179.723 177.584 0.034 0.000 1.186 124 A CA 1.252 53.313 52.037 0.039 0.000 0.616 124 A CB -0.386 18.641 19.000 0.045 0.000 0.823 124 A HN 0.056 nan 8.150 nan 0.000 0.442 125 R N -0.285 120.235 120.500 0.033 0.000 2.120 125 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 125 R C 2.200 178.515 176.300 0.024 0.000 1.123 125 R CA 1.706 57.824 56.100 0.028 0.000 0.975 125 R CB -0.194 30.123 30.300 0.028 0.000 0.866 125 R HN 0.576 nan 8.270 nan 0.000 0.446 126 K N 0.167 120.582 120.400 0.025 0.000 1.973 126 K HA -0.110 4.209 4.320 -0.000 0.000 0.212 126 K C 1.857 178.469 176.600 0.020 0.000 1.047 126 K CA 1.146 57.445 56.287 0.021 0.000 0.937 126 K CB -0.040 32.474 32.500 0.022 0.000 0.721 126 K HN 0.108 nan 8.250 nan 0.000 0.440 127 L N 0.361 121.598 121.223 0.022 0.000 2.353 127 L HA -0.054 4.286 4.340 -0.000 0.000 0.220 127 L C 1.080 177.961 176.870 0.018 0.000 1.133 127 L CA 1.796 56.647 54.840 0.020 0.000 0.798 127 L CB -1.501 40.571 42.059 0.022 0.000 0.922 127 L HN 0.698 nan 8.230 nan 0.000 0.445 128 G N 0.756 109.568 108.800 0.020 0.000 2.289 128 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.280 128 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.280 128 G C 0.082 174.993 174.900 0.018 0.000 1.089 128 G CA 0.409 45.519 45.100 0.018 0.000 0.939 128 G HN 0.423 nan 8.290 nan 0.000 0.499 129 V N -2.630 117.298 119.914 0.022 0.000 3.130 129 V HA 1.070 5.190 4.120 -0.000 0.000 0.310 129 V C 0.542 176.653 176.094 0.029 0.000 1.158 129 V CA -0.192 62.121 62.300 0.021 0.000 1.029 129 V CB 1.961 33.796 31.823 0.019 0.000 1.057 129 V HN 1.478 nan 8.190 nan 0.000 0.436 130 G N -0.956 107.860 108.800 0.027 0.000 2.644 130 G HA2 0.959 4.919 3.960 -0.000 0.000 0.307 130 G HA3 0.959 4.919 3.960 -0.000 0.000 0.307 130 G C -0.265 174.663 174.900 0.046 0.000 1.250 130 G CA -0.407 44.717 45.100 0.041 0.000 0.996 130 G HN 1.785 nan 8.290 nan 0.000 0.489 131 G N -1.402 107.447 108.800 0.083 0.000 2.427 131 G HA2 0.405 4.365 3.960 -0.000 0.000 0.306 131 G HA3 0.405 4.365 3.960 -0.000 0.000 0.306 131 G C -1.270 173.767 174.900 0.228 0.000 1.280 131 G CA -0.685 44.482 45.100 0.112 0.000 0.837 131 G HN 0.645 nan 8.290 nan 0.000 0.482 132 E N 0.685 121.060 120.200 0.292 0.000 1.985 132 E HA 0.170 4.520 4.350 -0.000 0.000 0.268 132 E C 0.293 176.978 176.600 0.142 0.000 1.219 132 E CA -0.392 56.194 56.400 0.309 0.000 0.942 132 E CB 0.133 30.029 29.700 0.326 0.000 1.045 132 E HN 0.426 nan 8.360 nan 0.000 0.413 133 L N 6.684 127.960 121.223 0.090 0.000 2.745 133 L HA -0.115 4.225 4.340 -0.000 0.000 0.273 133 L C 0.922 177.811 176.870 0.031 0.000 1.156 133 L CA -0.429 54.443 54.840 0.053 0.000 0.982 133 L CB 0.248 42.327 42.059 0.033 0.000 1.295 133 L HN 0.746 nan 8.230 nan 0.000 0.483 134 I N 4.507 125.103 120.570 0.043 0.000 2.233 134 I HA -0.109 4.061 4.170 -0.000 0.000 0.243 134 I C 1.092 177.197 176.117 -0.019 0.000 1.093 134 I CA 1.153 62.468 61.300 0.025 0.000 1.380 134 I CB -1.140 36.874 38.000 0.023 0.000 1.067 134 I HN 0.869 nan 8.210 nan 0.000 0.413 135 C N -0.618 118.665 119.300 -0.028 0.000 3.209 135 C HA 0.561 5.021 4.460 -0.000 0.000 0.353 135 C C -1.114 173.850 174.990 -0.043 0.000 1.436 135 C CA -1.083 57.901 59.018 -0.056 0.000 1.186 135 C CB 1.228 28.902 27.740 -0.109 0.000 1.550 135 C HN 0.533 nan 8.230 nan 0.000 0.435 136 E N 0.757 120.916 120.200 -0.068 0.000 2.288 136 E HA 0.843 5.192 4.350 -0.000 0.000 0.268 136 E C -1.425 175.078 176.600 -0.161 0.000 0.885 136 E CA -0.812 55.575 56.400 -0.020 0.000 0.767 136 E CB 2.295 32.060 29.700 0.108 0.000 1.220 136 E HN 0.920 nan 8.360 nan 0.000 0.427 137 V N 2.196 122.033 119.914 -0.128 0.000 2.808 137 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 137 V C -0.754 175.304 176.094 -0.060 0.000 1.099 137 V CA -0.695 61.386 62.300 -0.365 0.000 0.920 137 V CB 1.144 32.555 31.823 -0.687 0.000 1.014 137 V HN 0.930 nan 8.190 nan 0.000 0.425 138 W N 0.000 121.282 121.300 -0.030 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.465 57.345 0.200 0.000 1.226 138 W CB 0.000 29.544 29.460 0.141 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535