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 1sdk_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 L N 2.923 124.168 121.223 0.036 0.000 2.597 2 L HA 0.202 4.542 4.340 0.000 0.000 0.271 2 L C 0.855 177.738 176.870 0.021 0.000 1.157 2 L CA 0.716 55.580 54.840 0.040 0.000 0.928 2 L CB 0.728 42.824 42.059 0.061 0.000 1.216 2 L HN 0.949 nan 8.230 nan 0.000 0.481 3 S N 4.932 120.641 115.700 0.014 0.000 2.617 3 S HA 0.311 4.781 4.470 0.000 0.000 0.269 3 S C -1.655 172.946 174.600 0.003 0.000 1.292 3 S CA -1.243 56.961 58.200 0.006 0.000 1.010 3 S CB 1.495 64.697 63.200 0.003 0.000 0.944 3 S HN 0.359 nan 8.310 nan 0.000 0.536 4 P HA -0.054 nan 4.420 nan 0.000 0.218 4 P C 1.497 178.793 177.300 -0.007 0.000 1.148 4 P CA 1.871 64.969 63.100 -0.004 0.000 0.822 4 P CB -0.307 31.391 31.700 -0.004 0.000 0.784 5 A N -0.047 122.770 122.820 -0.006 0.000 1.902 5 A HA -0.208 4.112 4.320 0.000 0.000 0.217 5 A C 2.051 179.629 177.584 -0.009 0.000 1.181 5 A CA 1.927 53.960 52.037 -0.007 0.000 0.623 5 A CB -1.277 17.718 19.000 -0.007 0.000 0.818 5 A HN 0.091 nan 8.150 nan 0.000 0.443 6 D N -0.237 120.159 120.400 -0.006 0.000 2.097 6 D HA -0.126 4.514 4.640 0.000 0.000 0.195 6 D C 1.901 178.187 176.300 -0.024 0.000 0.989 6 D CA 1.386 55.384 54.000 -0.004 0.000 0.827 6 D CB -0.275 40.534 40.800 0.014 0.000 0.966 6 D HN 0.445 nan 8.370 nan 0.000 0.456 7 K N -0.001 120.384 120.400 -0.024 0.000 2.044 7 K HA -0.124 4.196 4.320 0.000 0.000 0.210 7 K C 2.178 178.744 176.600 -0.056 0.000 1.049 7 K CA 1.604 57.862 56.287 -0.048 0.000 0.927 7 K CB -0.161 32.321 32.500 -0.029 0.000 0.713 7 K HN 0.046 nan 8.250 nan 0.000 0.443 8 T N 0.473 115.008 114.554 -0.032 0.000 2.777 8 T HA -0.102 4.248 4.350 0.000 0.000 0.266 8 T C 1.453 176.141 174.700 -0.021 0.000 1.040 8 T CA 1.500 63.586 62.100 -0.024 0.000 1.141 8 T CB -0.351 68.509 68.868 -0.013 0.000 0.868 8 T HN 0.337 nan 8.240 nan 0.000 0.444 9 N N 0.396 119.084 118.700 -0.020 0.000 2.104 9 N HA -0.098 4.642 4.740 0.000 0.000 0.190 9 N C 1.842 177.346 175.510 -0.011 0.000 1.024 9 N CA 0.925 53.970 53.050 -0.009 0.000 0.853 9 N CB -0.181 38.301 38.487 -0.008 0.000 1.008 9 N HN 0.119 nan 8.380 nan 0.000 0.424 10 V N 1.502 121.377 119.914 -0.065 0.000 2.343 10 V HA -0.220 3.900 4.120 0.000 0.000 0.247 10 V C 2.050 178.101 176.094 -0.071 0.000 1.051 10 V CA 1.600 63.816 62.300 -0.140 0.000 1.036 10 V CB -0.360 31.220 31.823 -0.404 0.000 0.654 10 V HN 0.271 nan 8.190 nan 0.000 0.451 11 K N 0.048 120.410 120.400 -0.063 0.000 2.097 11 K HA -0.107 4.213 4.320 0.000 0.000 0.206 11 K C 2.291 178.927 176.600 0.059 0.000 1.049 11 K CA 1.421 57.709 56.287 0.001 0.000 0.933 11 K CB -0.357 32.131 32.500 -0.019 0.000 0.717 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.420 124.263 122.820 0.039 0.000 1.873 12 A HA -0.069 4.251 4.320 0.000 0.000 0.215 12 A C 2.367 179.997 177.584 0.077 0.000 1.186 12 A CA 1.700 53.767 52.037 0.049 0.000 0.616 12 A CB -0.675 18.345 19.000 0.033 0.000 0.823 12 A HN 0.314 nan 8.150 nan 0.000 0.442 13 A N -1.596 121.287 122.820 0.104 0.000 1.902 13 A HA -0.202 4.118 4.320 0.000 0.000 0.217 13 A C 2.123 179.802 177.584 0.158 0.000 1.181 13 A CA 1.335 53.458 52.037 0.142 0.000 0.623 13 A CB -0.892 18.224 19.000 0.193 0.000 0.818 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.579 121.884 121.300 0.009 0.000 2.465 14 W HA -0.084 4.576 4.660 0.000 0.000 0.268 14 W C 1.972 178.501 176.519 0.017 0.000 1.242 14 W CA 1.221 58.574 57.345 0.013 0.000 1.248 14 W CB -0.151 29.284 29.460 -0.043 0.000 1.118 14 W HN 0.410 nan 8.180 nan 0.000 0.587 15 G N 0.085 108.930 108.800 0.074 0.000 2.408 15 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 15 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 15 G C 1.588 176.460 174.900 -0.045 0.000 1.156 15 G CA 0.349 45.454 45.100 0.007 0.000 0.793 15 G HN -0.044 nan 8.290 nan 0.000 0.535 16 K N 0.599 120.989 120.400 -0.017 0.000 2.211 16 K HA 0.046 4.366 4.320 0.000 0.000 0.203 16 K C 2.535 179.112 176.600 -0.039 0.000 1.050 16 K CA 0.394 56.677 56.287 -0.007 0.000 0.945 16 K CB -0.271 32.249 32.500 0.035 0.000 0.732 16 K HN 0.253 nan 8.250 nan 0.000 0.451 17 V N 0.131 119.953 119.914 -0.154 0.000 2.270 17 V HA -0.174 3.946 4.120 0.000 0.000 0.245 17 V C 1.932 177.843 176.094 -0.305 0.000 1.043 17 V CA 1.756 63.899 62.300 -0.263 0.000 1.014 17 V CB -1.050 30.313 31.823 -0.765 0.000 0.645 17 V HN 0.612 nan 8.190 nan 0.000 0.447 18 G N 0.348 108.927 108.800 -0.369 0.000 2.690 18 G HA2 -0.424 3.536 3.960 0.000 0.000 0.334 18 G HA3 -0.424 3.536 3.960 0.000 0.000 0.334 18 G C 1.308 176.016 174.900 -0.320 0.000 1.250 18 G CA 1.264 46.202 45.100 -0.271 0.000 0.994 18 G HN 1.118 nan 8.290 nan 0.000 0.549 19 A N -1.335 121.276 122.820 -0.348 0.000 2.015 19 A HA 0.043 4.363 4.320 0.000 0.000 0.219 19 A C 1.865 179.086 177.584 -0.606 0.000 1.163 19 A CA 2.107 53.870 52.037 -0.458 0.000 0.646 19 A CB -0.535 18.189 19.000 -0.459 0.000 0.806 19 A HN 0.752 nan 8.150 nan 0.000 0.448 20 H N -0.419 118.370 119.070 -0.468 0.000 2.547 20 H HA 0.273 4.829 4.556 0.000 0.000 0.266 20 H C 2.220 177.026 175.328 -0.869 0.000 0.988 20 H CA 0.539 56.149 56.048 -0.730 0.000 1.147 20 H CB -0.391 28.696 29.762 -1.125 0.000 1.365 20 H HN 0.552 nan 8.280 nan 0.000 0.589 21 A N 0.999 123.502 122.820 -0.527 0.000 1.903 21 A HA -0.202 4.118 4.320 0.000 0.000 0.219 21 A C 2.800 180.283 177.584 -0.169 0.000 1.191 21 A CA 1.879 53.683 52.037 -0.387 0.000 0.638 21 A CB -1.144 17.699 19.000 -0.262 0.000 0.823 21 A HN 0.478 nan 8.150 nan 0.000 0.451 22 G N -0.955 107.761 108.800 -0.139 0.000 2.421 22 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 22 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 22 G C 1.434 176.316 174.900 -0.030 0.000 1.171 22 G CA 0.993 46.065 45.100 -0.047 0.000 0.775 22 G HN 0.650 nan 8.290 nan 0.000 0.543 23 E N -0.560 119.589 120.200 -0.086 0.000 2.118 23 E HA -0.149 4.201 4.350 0.000 0.000 0.195 23 E C 2.238 178.890 176.600 0.087 0.000 0.992 23 E CA 1.019 57.407 56.400 -0.019 0.000 0.804 23 E CB -0.156 29.505 29.700 -0.065 0.000 0.741 23 E HN 0.533 nan 8.360 nan 0.000 0.458 24 Y N -0.408 119.834 120.300 -0.096 0.000 2.337 24 Y HA 0.045 4.595 4.550 0.000 0.000 0.293 24 Y C 2.431 178.327 175.900 -0.007 0.000 1.123 24 Y CA 0.867 58.901 58.100 -0.110 0.000 1.201 24 Y CB -1.045 37.327 38.460 -0.147 0.000 1.011 24 Y HN 0.054 nan 8.280 nan 0.000 0.545 25 G N -0.377 108.528 108.800 0.175 0.000 2.408 25 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 25 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 25 G C 1.927 176.886 174.900 0.099 0.000 1.150 25 G CA 0.942 46.130 45.100 0.147 0.000 0.776 25 G HN 0.425 nan 8.290 nan 0.000 0.542 26 A N 0.742 123.619 122.820 0.095 0.000 1.898 26 A HA 0.020 4.340 4.320 0.000 0.000 0.216 26 A C 2.125 179.756 177.584 0.079 0.000 1.181 26 A CA 1.924 54.015 52.037 0.091 0.000 0.620 26 A CB -0.407 18.644 19.000 0.086 0.000 0.819 26 A HN 0.470 nan 8.150 nan 0.000 0.442 27 E N -0.040 120.214 120.200 0.091 0.000 2.106 27 E HA -0.103 4.247 4.350 0.000 0.000 0.192 27 E C 2.037 178.659 176.600 0.037 0.000 0.984 27 E CA 1.008 57.460 56.400 0.087 0.000 0.806 27 E CB -0.243 29.524 29.700 0.112 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.458 28 A N 0.783 123.619 122.820 0.026 0.000 1.969 28 A HA -0.083 4.237 4.320 0.000 0.000 0.218 28 A C 2.140 179.663 177.584 -0.102 0.000 1.169 28 A CA 0.814 52.840 52.037 -0.018 0.000 0.635 28 A CB -0.442 18.566 19.000 0.013 0.000 0.810 28 A HN 0.303 nan 8.150 nan 0.000 0.445 29 L N -0.971 120.168 121.223 -0.139 0.000 2.109 29 L HA -0.140 4.200 4.340 0.000 0.000 0.207 29 L C 2.601 179.174 176.870 -0.494 0.000 1.086 29 L CA 1.592 56.175 54.840 -0.429 0.000 0.760 29 L CB -0.377 41.498 42.059 -0.307 0.000 0.910 29 L HN 0.570 nan 8.230 nan 0.000 0.437 30 E N 0.443 120.583 120.200 -0.101 0.000 2.106 30 E HA -0.218 4.132 4.350 0.000 0.000 0.192 30 E C 2.333 178.947 176.600 0.023 0.000 0.984 30 E CA 0.919 57.368 56.400 0.082 0.000 0.806 30 E CB 0.153 29.951 29.700 0.164 0.000 0.750 30 E HN 0.362 nan 8.360 nan 0.000 0.458 31 R N 0.028 120.511 120.500 -0.029 0.000 2.081 31 R HA -0.124 4.216 4.340 0.000 0.000 0.235 31 R C 2.545 178.826 176.300 -0.032 0.000 1.131 31 R CA 1.708 57.789 56.100 -0.032 0.000 0.960 31 R CB -0.326 29.950 30.300 -0.040 0.000 0.856 31 R HN 0.333 nan 8.270 nan 0.000 0.436 32 M N 0.069 119.629 119.600 -0.066 0.000 2.132 32 M HA -0.154 4.326 4.480 0.000 0.000 0.263 32 M C 1.398 177.739 176.300 0.067 0.000 1.065 32 M CA 1.728 57.058 55.300 0.050 0.000 1.122 32 M CB -0.033 32.477 32.600 -0.150 0.000 1.365 32 M HN 0.000 nan 8.290 nan 0.000 0.411 33 F N 0.853 120.842 119.950 0.065 0.000 2.126 33 F HA -0.201 4.325 4.527 -0.000 0.000 0.299 33 F C 2.123 177.933 175.800 0.018 0.000 1.096 33 F CA 1.349 59.373 58.000 0.041 0.000 1.255 33 F CB -1.107 37.891 39.000 -0.004 0.000 0.997 33 F HN 0.164 nan 8.300 nan 0.000 0.479 34 L N -1.643 119.669 121.223 0.149 0.000 2.095 34 L HA -0.123 4.217 4.340 0.000 0.000 0.204 34 L C 2.440 179.256 176.870 -0.090 0.000 1.080 34 L CA 1.008 55.869 54.840 0.035 0.000 0.759 34 L CB -0.784 41.279 42.059 0.007 0.000 0.914 34 L HN 0.019 nan 8.230 nan 0.000 0.439 35 S N -0.570 114.991 115.700 -0.231 0.000 2.387 35 S HA -0.004 4.466 4.470 0.000 0.000 0.226 35 S C 0.318 174.447 174.600 -0.785 0.000 1.026 35 S CA 1.027 58.844 58.200 -0.639 0.000 0.972 35 S CB 0.006 62.557 63.200 -1.081 0.000 0.814 35 S HN 0.190 nan 8.310 nan 0.000 0.477 36 F N 0.786 120.782 119.950 0.077 0.000 2.686 36 F HA 0.394 4.921 4.527 -0.000 0.000 0.365 36 F C -2.259 173.613 175.800 0.120 0.000 1.196 36 F CA -2.465 55.584 58.000 0.082 0.000 1.198 36 F CB 1.200 40.243 39.000 0.071 0.000 1.454 36 F HN -0.046 nan 8.300 nan 0.000 0.539 37 P HA -0.117 nan 4.420 nan 0.000 0.225 37 P C 1.804 179.214 177.300 0.182 0.000 1.148 37 P CA 1.204 64.408 63.100 0.174 0.000 0.779 37 P CB 0.208 31.965 31.700 0.095 0.000 0.780 38 T N -0.377 114.293 114.554 0.193 0.000 2.929 38 T HA -0.102 4.248 4.350 0.000 0.000 0.271 38 T C 1.575 176.409 174.700 0.224 0.000 1.085 38 T CA 2.036 64.234 62.100 0.163 0.000 1.125 38 T CB -0.782 68.180 68.868 0.156 0.000 0.874 38 T HN 0.330 nan 8.240 nan 0.000 0.494 39 T N -0.775 113.975 114.554 0.327 0.000 3.085 39 T HA 0.116 4.466 4.350 0.000 0.000 0.263 39 T C 1.752 176.794 174.700 0.570 0.000 1.127 39 T CA 0.506 62.889 62.100 0.471 0.000 1.103 39 T CB -0.145 68.974 68.868 0.419 0.000 0.921 39 T HN 0.354 nan 8.240 nan 0.000 0.510 40 K N 1.308 121.929 120.400 0.368 0.000 2.209 40 K HA -0.074 4.246 4.320 0.000 0.000 0.204 40 K C 2.482 179.152 176.600 0.118 0.000 1.048 40 K CA 1.645 58.035 56.287 0.171 0.000 0.940 40 K CB -0.501 32.002 32.500 0.005 0.000 0.729 40 K HN 0.599 nan 8.250 nan 0.000 0.451 41 T N -0.501 114.082 114.554 0.049 0.000 2.822 41 T HA -0.194 4.156 4.350 0.000 0.000 0.270 41 T C 1.525 176.109 174.700 -0.193 0.000 1.064 41 T CA 1.193 63.220 62.100 -0.122 0.000 1.131 41 T CB -0.459 68.238 68.868 -0.285 0.000 0.858 41 T HN 0.227 nan 8.240 nan 0.000 0.483 42 Y N 0.325 120.596 120.300 -0.049 0.000 2.561 42 Y HA 0.284 4.834 4.550 -0.000 0.000 0.291 42 Y C 0.511 176.050 175.900 -0.602 0.000 1.141 42 Y CA -0.283 57.629 58.100 -0.313 0.000 1.303 42 Y CB -0.232 37.974 38.460 -0.422 0.000 1.015 42 Y HN 0.213 nan 8.280 nan 0.000 0.547 43 F N 0.260 120.125 119.950 -0.143 0.000 2.627 43 F HA 0.339 4.866 4.527 -0.000 0.000 0.329 43 F C -1.717 173.942 175.800 -0.235 0.000 1.378 43 F CA -2.814 54.970 58.000 -0.361 0.000 1.134 43 F CB 0.304 38.858 39.000 -0.742 0.000 1.229 43 F HN -0.107 nan 8.300 nan 0.000 0.537 44 P HA -0.186 nan 4.420 nan 0.000 0.215 44 P C 0.871 178.021 177.300 -0.250 0.000 1.153 44 P CA 1.810 64.746 63.100 -0.273 0.000 0.853 44 P CB 0.041 31.423 31.700 -0.531 0.000 0.788 45 H N -2.785 116.395 119.070 0.184 0.000 2.543 45 H HA 0.151 4.707 4.556 0.000 0.000 0.269 45 H C 0.301 175.811 175.328 0.303 0.000 1.005 45 H CA -0.427 55.746 56.048 0.208 0.000 1.146 45 H CB -0.545 29.314 29.762 0.161 0.000 1.353 45 H HN 0.072 nan 8.280 nan 0.000 0.595 46 F N 0.755 120.745 119.950 0.067 0.000 2.403 46 F HA 0.153 4.680 4.527 0.000 0.000 0.326 46 F C 0.537 176.330 175.800 -0.012 0.000 1.081 46 F CA -1.702 56.322 58.000 0.040 0.000 1.041 46 F CB 0.851 39.857 39.000 0.010 0.000 1.234 46 F HN -0.000 nan 8.300 nan 0.000 0.503 47 D N 2.366 122.824 120.400 0.095 0.000 2.313 47 D HA 0.219 4.859 4.640 0.000 0.000 0.239 47 D C 0.095 176.432 176.300 0.062 0.000 1.142 47 D CA 0.104 54.132 54.000 0.046 0.000 0.847 47 D CB 0.573 41.373 40.800 0.000 0.000 1.082 47 D HN 0.471 nan 8.370 nan 0.000 0.480 48 L N 2.749 123.976 121.223 0.007 0.000 2.741 48 L HA 0.122 4.462 4.340 0.000 0.000 0.237 48 L C 0.919 177.798 176.870 0.015 0.000 1.178 48 L CA -0.337 54.471 54.840 -0.053 0.000 0.973 48 L CB -0.196 41.685 42.059 -0.295 0.000 1.255 48 L HN 0.294 nan 8.230 nan 0.000 0.498 49 S N -1.948 113.772 115.700 0.033 0.000 2.584 49 S HA 0.049 4.519 4.470 0.000 0.000 0.270 49 S C 0.113 174.772 174.600 0.097 0.000 1.346 49 S CA -0.514 57.725 58.200 0.064 0.000 1.018 49 S CB 0.620 63.850 63.200 0.049 0.000 0.899 49 S HN 0.292 nan 8.310 nan 0.000 0.542 50 H N 0.702 119.798 119.070 0.043 0.000 3.094 50 H HA 0.349 4.905 4.556 0.000 0.000 0.320 50 H C 1.620 176.976 175.328 0.047 0.000 1.000 50 H CA 1.373 57.451 56.048 0.051 0.000 1.413 50 H CB -0.347 29.438 29.762 0.037 0.000 1.405 50 H HN 1.193 nan 8.280 nan 0.000 0.586 51 G N 3.088 111.505 108.800 -0.638 0.000 2.179 51 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 51 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 51 G C 0.534 175.347 174.900 -0.145 0.000 0.977 51 G CA 0.561 45.410 45.100 -0.417 0.000 0.641 51 G HN 0.988 nan 8.290 nan 0.000 0.533 52 S N 0.392 116.050 115.700 -0.071 0.000 2.563 52 S HA 0.445 4.915 4.470 0.000 0.000 0.294 52 S C 1.918 176.509 174.600 -0.016 0.000 1.279 52 S CA 0.740 58.927 58.200 -0.021 0.000 1.069 52 S CB 0.887 64.101 63.200 0.024 0.000 0.828 52 S HN 1.741 nan 8.310 nan 0.000 0.497 53 A N 4.547 127.351 122.820 -0.026 0.000 1.972 53 A HA -0.100 4.220 4.320 0.000 0.000 0.219 53 A C 2.170 179.744 177.584 -0.016 0.000 1.169 53 A CA 1.619 53.644 52.037 -0.021 0.000 0.635 53 A CB -0.594 18.388 19.000 -0.030 0.000 0.810 53 A HN 0.958 nan 8.150 nan 0.000 0.446 54 Q N -0.642 119.126 119.800 -0.054 0.000 2.079 54 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 54 Q C 2.122 178.176 176.000 0.090 0.000 0.974 54 Q CA 1.626 57.348 55.803 -0.135 0.000 0.840 54 Q CB -0.298 28.158 28.738 -0.470 0.000 0.898 54 Q HN 0.485 nan 8.270 nan 0.000 0.430 55 V N 1.468 121.493 119.914 0.185 0.000 2.343 55 V HA -0.282 3.838 4.120 0.000 0.000 0.247 55 V C 2.011 178.239 176.094 0.223 0.000 1.051 55 V CA 1.808 64.287 62.300 0.298 0.000 1.036 55 V CB -0.461 31.513 31.823 0.253 0.000 0.654 55 V HN 0.323 nan 8.190 nan 0.000 0.451 56 K N 0.321 120.795 120.400 0.124 0.000 2.063 56 K HA -0.133 4.187 4.320 0.000 0.000 0.208 56 K C 2.277 178.939 176.600 0.103 0.000 1.048 56 K CA 1.593 57.932 56.287 0.086 0.000 0.928 56 K CB -0.685 31.836 32.500 0.036 0.000 0.713 56 K HN 0.554 nan 8.250 nan 0.000 0.442 57 G N 0.522 109.389 108.800 0.113 0.000 2.402 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 57 G C 1.307 176.318 174.900 0.185 0.000 1.162 57 G CA 1.008 46.179 45.100 0.118 0.000 0.777 57 G HN 0.330 nan 8.290 nan 0.000 0.539 58 H N 0.657 119.848 119.070 0.202 0.000 2.457 58 H HA 0.053 4.609 4.556 -0.000 0.000 0.294 58 H C 2.640 178.083 175.328 0.193 0.000 1.064 58 H CA 1.429 57.637 56.048 0.266 0.000 1.330 58 H CB -0.340 29.686 29.762 0.440 0.000 1.395 58 H HN 0.252 nan 8.280 nan 0.000 0.541 59 G N 0.017 108.914 108.800 0.162 0.000 2.422 59 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 59 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 59 G C 1.724 176.652 174.900 0.047 0.000 1.146 59 G CA 0.784 45.939 45.100 0.091 0.000 0.769 59 G HN 0.389 nan 8.290 nan 0.000 0.547 60 K N 0.511 120.936 120.400 0.043 0.000 2.148 60 K HA 0.012 4.332 4.320 0.000 0.000 0.204 60 K C 2.419 179.030 176.600 0.020 0.000 1.050 60 K CA 1.025 57.330 56.287 0.031 0.000 0.942 60 K CB -0.069 32.447 32.500 0.026 0.000 0.724 60 K HN 0.183 nan 8.250 nan 0.000 0.446 61 K N -0.035 120.347 120.400 -0.031 0.000 2.097 61 K HA -0.071 4.249 4.320 0.000 0.000 0.205 61 K C 1.966 178.545 176.600 -0.034 0.000 1.050 61 K CA 1.166 57.426 56.287 -0.043 0.000 0.938 61 K CB -0.003 32.427 32.500 -0.116 0.000 0.718 61 K HN -0.012 nan 8.250 nan 0.000 0.442 62 V N 1.749 121.619 119.914 -0.073 0.000 2.295 62 V HA -0.271 3.849 4.120 0.000 0.000 0.246 62 V C 2.457 178.608 176.094 0.096 0.000 1.049 62 V CA 2.093 64.400 62.300 0.011 0.000 1.024 62 V CB -0.736 31.104 31.823 0.028 0.000 0.648 62 V HN 0.341 nan 8.190 nan 0.000 0.447 63 A N -0.145 122.761 122.820 0.143 0.000 1.908 63 A HA -0.294 4.026 4.320 0.000 0.000 0.218 63 A C 1.986 179.730 177.584 0.267 0.000 1.181 63 A CA 2.249 54.456 52.037 0.283 0.000 0.627 63 A CB -0.710 18.424 19.000 0.224 0.000 0.818 63 A HN 0.548 nan 8.150 nan 0.000 0.445 64 D N -0.156 120.338 120.400 0.156 0.000 2.117 64 D HA -0.036 4.604 4.640 0.000 0.000 0.197 64 D C 2.225 178.596 176.300 0.120 0.000 0.987 64 D CA 1.535 55.618 54.000 0.139 0.000 0.829 64 D CB -0.402 40.451 40.800 0.088 0.000 0.961 64 D HN 0.428 nan 8.370 nan 0.000 0.460 65 A N 0.313 123.184 122.820 0.086 0.000 1.930 65 A HA -0.083 4.237 4.320 0.000 0.000 0.217 65 A C 2.341 179.944 177.584 0.031 0.000 1.175 65 A CA 0.769 52.840 52.037 0.058 0.000 0.627 65 A CB -0.640 18.387 19.000 0.046 0.000 0.815 65 A HN 0.213 nan 8.150 nan 0.000 0.443 66 L N -0.937 120.295 121.223 0.015 0.000 2.093 66 L HA -0.128 4.212 4.340 0.000 0.000 0.208 66 L C 2.721 179.466 176.870 -0.209 0.000 1.085 66 L CA 1.587 56.345 54.840 -0.137 0.000 0.755 66 L CB -0.758 41.123 42.059 -0.296 0.000 0.904 66 L HN 0.314 nan 8.230 nan 0.000 0.435 67 T N -0.732 113.854 114.554 0.053 0.000 2.746 67 T HA -0.206 4.144 4.350 0.000 0.000 0.267 67 T C 1.769 176.506 174.700 0.061 0.000 1.039 67 T CA 1.479 63.677 62.100 0.163 0.000 1.142 67 T CB -0.326 68.772 68.868 0.382 0.000 0.866 67 T HN 0.375 nan 8.240 nan 0.000 0.444 68 N N 0.827 119.583 118.700 0.093 0.000 2.166 68 N HA -0.120 4.620 4.740 0.000 0.000 0.186 68 N C 2.094 177.706 175.510 0.169 0.000 1.019 68 N CA 1.260 54.397 53.050 0.145 0.000 0.856 68 N CB -0.132 38.444 38.487 0.149 0.000 0.993 68 N HN 0.386 nan 8.380 nan 0.000 0.426 69 A N 0.682 123.556 122.820 0.091 0.000 1.930 69 A HA -0.044 4.276 4.320 0.000 0.000 0.217 69 A C 2.420 180.086 177.584 0.138 0.000 1.175 69 A CA 0.989 53.101 52.037 0.125 0.000 0.627 69 A CB -0.624 18.424 19.000 0.078 0.000 0.815 69 A HN 0.196 nan 8.150 nan 0.000 0.443 70 V N -0.217 119.694 119.914 -0.005 0.000 2.427 70 V HA -0.224 3.896 4.120 0.000 0.000 0.248 70 V C 3.015 179.044 176.094 -0.107 0.000 1.051 70 V CA 1.824 64.024 62.300 -0.166 0.000 1.048 70 V CB -1.042 30.563 31.823 -0.363 0.000 0.666 70 V HN 0.604 nan 8.190 nan 0.000 0.456 71 A N -0.698 122.057 122.820 -0.108 0.000 1.969 71 A HA -0.178 4.142 4.320 0.000 0.000 0.218 71 A C 1.471 178.794 177.584 -0.435 0.000 1.169 71 A CA 1.544 53.432 52.037 -0.248 0.000 0.635 71 A CB -0.522 18.317 19.000 -0.268 0.000 0.810 71 A HN 0.748 nan 8.150 nan 0.000 0.445 72 H N -1.919 117.158 119.070 0.011 0.000 2.502 72 H HA 0.361 4.917 4.556 -0.000 0.000 0.268 72 H C 0.998 176.341 175.328 0.024 0.000 1.177 72 H CA -0.208 55.848 56.048 0.014 0.000 0.961 72 H CB 0.408 30.176 29.762 0.010 0.000 1.737 72 H HN 0.098 nan 8.280 nan 0.000 0.569 73 V N 0.437 120.397 119.914 0.077 0.000 2.546 73 V HA -0.266 3.854 4.120 0.000 0.000 0.254 73 V C 1.110 177.251 176.094 0.078 0.000 1.076 73 V CA 2.202 64.558 62.300 0.092 0.000 1.087 73 V CB 0.014 31.860 31.823 0.037 0.000 0.674 73 V HN 0.649 nan 8.190 nan 0.000 0.470 74 D N -1.299 119.139 120.400 0.064 0.000 2.346 74 D HA 0.008 4.648 4.640 0.000 0.000 0.206 74 D C 0.933 177.262 176.300 0.048 0.000 1.001 74 D CA 0.574 54.603 54.000 0.048 0.000 0.871 74 D CB 0.179 40.999 40.800 0.034 0.000 0.943 74 D HN 0.463 nan 8.370 nan 0.000 0.518 75 D N -0.256 120.188 120.400 0.074 0.000 2.788 75 D HA 0.195 4.835 4.640 0.000 0.000 0.289 75 D C 1.558 177.878 176.300 0.032 0.000 1.340 75 D CA -0.106 53.924 54.000 0.049 0.000 0.831 75 D CB 0.111 40.946 40.800 0.057 0.000 1.103 75 D HN -0.155 nan 8.370 nan 0.000 0.476 76 M N 0.214 119.834 119.600 0.033 0.000 2.082 76 M HA -0.105 4.375 4.480 0.000 0.000 0.258 76 M C -0.795 175.481 176.300 -0.040 0.000 1.069 76 M CA 1.965 57.266 55.300 0.002 0.000 1.102 76 M CB -0.989 31.601 32.600 -0.017 0.000 1.336 76 M HN 0.102 nan 8.290 nan 0.000 0.404 77 P HA -0.123 nan 4.420 nan 0.000 0.216 77 P C 0.691 177.958 177.300 -0.056 0.000 1.150 77 P CA 1.435 64.500 63.100 -0.060 0.000 0.837 77 P CB -0.145 31.524 31.700 -0.052 0.000 0.786 78 N N -0.851 117.819 118.700 -0.050 0.000 2.109 78 N HA -0.093 4.647 4.740 0.000 0.000 0.188 78 N C 1.749 177.204 175.510 -0.091 0.000 1.034 78 N CA 1.255 54.267 53.050 -0.062 0.000 0.846 78 N CB -0.621 37.830 38.487 -0.060 0.000 1.010 78 N HN -0.092 nan 8.380 nan 0.000 0.425 79 A N 0.189 122.941 122.820 -0.115 0.000 1.978 79 A HA -0.066 4.254 4.320 0.000 0.000 0.220 79 A C 1.637 179.169 177.584 -0.087 0.000 1.170 79 A CA 1.071 53.011 52.037 -0.161 0.000 0.636 79 A CB -0.436 18.468 19.000 -0.159 0.000 0.810 79 A HN 0.351 nan 8.150 nan 0.000 0.448 80 L N 0.239 121.423 121.223 -0.066 0.000 2.769 80 L HA 0.034 4.374 4.340 0.000 0.000 0.240 80 L C 2.185 179.026 176.870 -0.048 0.000 1.163 80 L CA 0.675 55.483 54.840 -0.053 0.000 0.962 80 L CB -0.125 41.889 42.059 -0.074 0.000 1.258 80 L HN 0.517 nan 8.230 nan 0.000 0.513 81 S N 0.892 116.562 115.700 -0.050 0.000 2.374 81 S HA -0.251 4.220 4.470 0.000 0.000 0.227 81 S C 2.147 176.736 174.600 -0.019 0.000 1.037 81 S CA 1.205 59.380 58.200 -0.041 0.000 1.024 81 S CB -0.314 62.864 63.200 -0.037 0.000 0.861 81 S HN 0.411 nan 8.310 nan 0.000 0.456 82 A N 1.121 123.938 122.820 -0.005 0.000 2.015 82 A HA 0.167 4.487 4.320 0.000 0.000 0.219 82 A C 2.131 179.738 177.584 0.038 0.000 1.163 82 A CA 1.046 53.093 52.037 0.016 0.000 0.646 82 A CB -0.596 18.414 19.000 0.017 0.000 0.806 82 A HN 0.430 nan 8.150 nan 0.000 0.448 83 L N 0.125 121.377 121.223 0.048 0.000 2.217 83 L HA -0.031 4.309 4.340 0.000 0.000 0.211 83 L C 2.581 179.540 176.870 0.150 0.000 1.107 83 L CA 2.069 56.990 54.840 0.135 0.000 0.783 83 L CB -0.764 41.359 42.059 0.106 0.000 0.919 83 L HN 0.393 nan 8.230 nan 0.000 0.442 84 S N -1.148 114.556 115.700 0.006 0.000 2.387 84 S HA -0.174 4.296 4.470 0.000 0.000 0.226 84 S C 1.655 176.192 174.600 -0.105 0.000 1.026 84 S CA 1.160 59.305 58.200 -0.092 0.000 0.972 84 S CB -0.355 62.747 63.200 -0.164 0.000 0.814 84 S HN 0.424 nan 8.310 nan 0.000 0.477 85 D N 1.130 121.511 120.400 -0.033 0.000 2.117 85 D HA -0.074 4.566 4.640 0.000 0.000 0.197 85 D C 1.862 178.185 176.300 0.037 0.000 0.987 85 D CA 0.626 54.644 54.000 0.030 0.000 0.829 85 D CB -0.185 40.682 40.800 0.113 0.000 0.961 85 D HN 0.179 nan 8.370 nan 0.000 0.460 86 L N -0.216 121.026 121.223 0.032 0.000 2.017 86 L HA -0.147 4.193 4.340 0.000 0.000 0.208 86 L C 1.685 178.521 176.870 -0.056 0.000 1.073 86 L CA 2.001 56.829 54.840 -0.020 0.000 0.745 86 L CB -0.600 41.414 42.059 -0.076 0.000 0.894 86 L HN 0.152 nan 8.230 nan 0.000 0.432 87 H N -1.184 117.881 119.070 -0.008 0.000 2.403 87 H HA 0.204 4.760 4.556 -0.000 0.000 0.298 87 H C 2.032 177.352 175.328 -0.013 0.000 1.059 87 H CA 1.236 57.302 56.048 0.030 0.000 1.363 87 H CB -0.111 29.746 29.762 0.159 0.000 1.410 87 H HN 0.480 nan 8.280 nan 0.000 0.528 88 A N -0.273 122.485 122.820 -0.105 0.000 1.871 88 A HA -0.044 4.276 4.320 0.000 0.000 0.211 88 A C 1.671 179.166 177.584 -0.148 0.000 1.207 88 A CA 1.018 52.809 52.037 -0.410 0.000 0.620 88 A CB -0.473 17.971 19.000 -0.928 0.000 0.860 88 A HN 0.441 nan 8.150 nan 0.000 0.450 89 H N -1.081 117.957 119.070 -0.053 0.000 2.294 89 H HA 0.025 4.581 4.556 -0.000 0.000 0.306 89 H C 2.201 177.550 175.328 0.035 0.000 1.065 89 H CA 1.272 57.323 56.048 0.005 0.000 1.343 89 H CB 0.209 29.962 29.762 -0.014 0.000 1.396 89 H HN 0.204 nan 8.280 nan 0.000 0.506 90 K N 1.073 121.567 120.400 0.156 0.000 2.005 90 K HA -0.035 4.285 4.320 0.000 0.000 0.206 90 K C 2.011 178.659 176.600 0.080 0.000 1.044 90 K CA 0.989 57.330 56.287 0.090 0.000 0.942 90 K CB -0.203 32.325 32.500 0.048 0.000 0.727 90 K HN 0.244 nan 8.250 nan 0.000 0.439 91 L N 0.003 121.262 121.223 0.061 0.000 2.341 91 L HA 0.070 4.410 4.340 0.000 0.000 0.214 91 L C 0.517 177.503 176.870 0.193 0.000 1.115 91 L CA 0.147 55.038 54.840 0.086 0.000 0.820 91 L CB -0.071 41.987 42.059 -0.001 0.000 0.944 91 L HN 0.220 nan 8.230 nan 0.000 0.452 92 R N -0.125 120.509 120.500 0.224 0.000 3.336 92 R HA -0.135 4.205 4.340 0.000 0.000 0.260 92 R C -0.643 175.891 176.300 0.389 0.000 1.032 92 R CA 0.025 56.325 56.100 0.334 0.000 0.693 92 R CB -1.920 28.527 30.300 0.244 0.000 1.134 92 R HN 0.011 nan 8.270 nan 0.000 0.433 93 V N 1.442 121.564 119.914 0.347 0.000 2.485 93 V HA -0.022 4.098 4.120 0.000 0.000 0.287 93 V C 1.056 177.333 176.094 0.304 0.000 1.022 93 V CA 0.068 62.467 62.300 0.165 0.000 1.067 93 V CB 0.962 32.747 31.823 -0.063 0.000 0.967 93 V HN 0.275 nan 8.190 nan 0.000 0.479 94 D N 8.676 129.218 120.400 0.236 0.000 2.533 94 D HA 0.006 4.646 4.640 0.000 0.000 0.236 94 D C -1.169 175.247 176.300 0.194 0.000 1.137 94 D CA -1.410 52.682 54.000 0.154 0.000 0.867 94 D CB 1.682 42.573 40.800 0.152 0.000 1.170 94 D HN 0.280 nan 8.370 nan 0.000 0.474 95 P HA -0.159 nan 4.420 nan 0.000 0.221 95 P C 1.488 178.926 177.300 0.229 0.000 1.145 95 P CA 0.350 63.641 63.100 0.319 0.000 0.795 95 P CB 0.238 32.042 31.700 0.174 0.000 0.775 96 V N 0.050 120.020 119.914 0.094 0.000 2.809 96 V HA -0.167 3.953 4.120 0.000 0.000 0.256 96 V C 1.746 177.820 176.094 -0.034 0.000 1.080 96 V CA 1.807 64.121 62.300 0.023 0.000 1.102 96 V CB -1.425 30.392 31.823 -0.011 0.000 0.705 96 V HN 0.057 nan 8.190 nan 0.000 0.475 97 N N -0.488 118.177 118.700 -0.057 0.000 2.309 97 N HA -0.065 4.675 4.740 0.000 0.000 0.182 97 N C 1.493 176.818 175.510 -0.309 0.000 1.018 97 N CA 1.363 54.291 53.050 -0.203 0.000 0.876 97 N CB -0.222 38.104 38.487 -0.269 0.000 0.972 97 N HN 0.532 nan 8.380 nan 0.000 0.434 98 F N 1.509 121.410 119.950 -0.081 0.000 2.234 98 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 98 F C 2.044 177.795 175.800 -0.081 0.000 1.087 98 F CA 0.894 58.840 58.000 -0.090 0.000 1.340 98 F CB -0.043 38.900 39.000 -0.096 0.000 1.031 98 F HN -0.056 nan 8.300 nan 0.000 0.500 99 K N 0.230 120.657 120.400 0.045 0.000 2.057 99 K HA -0.099 4.221 4.320 0.000 0.000 0.206 99 K C 2.038 178.598 176.600 -0.066 0.000 1.050 99 K CA 1.168 57.452 56.287 -0.005 0.000 0.935 99 K CB -0.447 32.032 32.500 -0.036 0.000 0.715 99 K HN 0.295 nan 8.250 nan 0.000 0.439 100 L N 0.702 121.807 121.223 -0.196 0.000 2.017 100 L HA -0.193 4.147 4.340 0.000 0.000 0.208 100 L C 2.491 179.305 176.870 -0.093 0.000 1.073 100 L CA 0.715 55.350 54.840 -0.343 0.000 0.745 100 L CB -0.508 41.176 42.059 -0.625 0.000 0.894 100 L HN 0.161 nan 8.230 nan 0.000 0.432 101 L N -0.639 120.526 121.223 -0.097 0.000 2.093 101 L HA -0.112 4.228 4.340 0.000 0.000 0.208 101 L C 2.548 179.426 176.870 0.013 0.000 1.085 101 L CA 1.604 56.410 54.840 -0.056 0.000 0.755 101 L CB -0.461 41.523 42.059 -0.125 0.000 0.904 101 L HN 0.061 nan 8.230 nan 0.000 0.435 102 S N -1.280 114.443 115.700 0.037 0.000 2.356 102 S HA -0.239 4.231 4.470 0.000 0.000 0.223 102 S C 1.941 176.615 174.600 0.123 0.000 1.032 102 S CA 1.275 59.522 58.200 0.078 0.000 1.005 102 S CB -0.637 62.611 63.200 0.080 0.000 0.867 102 S HN 0.695 nan 8.310 nan 0.000 0.449 103 H N 0.195 119.290 119.070 0.040 0.000 2.321 103 H HA -0.125 4.431 4.556 0.000 0.000 0.300 103 H C 2.111 177.484 175.328 0.074 0.000 1.087 103 H CA 1.816 57.908 56.048 0.072 0.000 1.319 103 H CB -0.355 29.449 29.762 0.070 0.000 1.379 103 H HN 0.389 nan 8.280 nan 0.000 0.501 104 C N 0.801 120.088 119.300 -0.021 0.000 2.413 104 C HA -0.117 4.343 4.460 0.000 0.000 0.277 104 C C 3.123 178.059 174.990 -0.090 0.000 1.265 104 C CA 0.608 59.565 59.018 -0.101 0.000 1.752 104 C CB -1.107 26.645 27.740 0.020 0.000 1.998 104 C HN 0.516 nan 8.230 nan 0.000 0.489 105 L N -0.036 121.180 121.223 -0.012 0.000 2.056 105 L HA -0.140 4.200 4.340 0.000 0.000 0.207 105 L C 2.518 179.394 176.870 0.009 0.000 1.078 105 L CA 1.318 56.182 54.840 0.040 0.000 0.749 105 L CB -0.432 41.693 42.059 0.110 0.000 0.901 105 L HN 0.381 nan 8.230 nan 0.000 0.433 106 L N -1.257 119.971 121.223 0.007 0.000 2.083 106 L HA -0.207 4.133 4.340 0.000 0.000 0.209 106 L C 2.439 179.136 176.870 -0.289 0.000 1.083 106 L CA 0.805 55.632 54.840 -0.021 0.000 0.752 106 L CB -0.460 41.660 42.059 0.101 0.000 0.899 106 L HN 0.090 nan 8.230 nan 0.000 0.433 107 V N -0.741 118.991 119.914 -0.304 0.000 2.427 107 V HA -0.236 3.884 4.120 0.000 0.000 0.248 107 V C 2.499 178.394 176.094 -0.333 0.000 1.051 107 V CA 2.158 64.242 62.300 -0.359 0.000 1.048 107 V CB -0.495 31.114 31.823 -0.357 0.000 0.666 107 V HN 0.469 nan 8.190 nan 0.000 0.456 108 T N 0.372 114.785 114.554 -0.235 0.000 2.777 108 T HA -0.059 4.291 4.350 0.000 0.000 0.266 108 T C 1.877 176.421 174.700 -0.261 0.000 1.040 108 T CA 1.292 63.286 62.100 -0.175 0.000 1.141 108 T CB -0.216 68.597 68.868 -0.090 0.000 0.868 108 T HN 0.284 nan 8.240 nan 0.000 0.444 109 L N 0.753 121.803 121.223 -0.288 0.000 2.093 109 L HA -0.036 4.304 4.340 0.000 0.000 0.208 109 L C 3.043 179.592 176.870 -0.536 0.000 1.085 109 L CA 1.056 55.715 54.840 -0.302 0.000 0.755 109 L CB -0.693 41.327 42.059 -0.064 0.000 0.904 109 L HN 0.247 nan 8.230 nan 0.000 0.435 110 A N 0.169 122.438 122.820 -0.918 0.000 1.933 110 A HA -0.119 4.201 4.320 0.000 0.000 0.218 110 A C 2.474 179.738 177.584 -0.534 0.000 1.175 110 A CA 1.655 53.035 52.037 -1.094 0.000 0.628 110 A CB -0.530 17.759 19.000 -1.185 0.000 0.814 110 A HN 0.390 nan 8.150 nan 0.000 0.444 111 A N -1.992 120.543 122.820 -0.476 0.000 2.067 111 A HA -0.049 4.271 4.320 0.000 0.000 0.217 111 A C 1.893 179.138 177.584 -0.565 0.000 1.156 111 A CA 1.225 52.985 52.037 -0.462 0.000 0.683 111 A CB -0.560 18.144 19.000 -0.494 0.000 0.808 111 A HN 0.666 nan 8.150 nan 0.000 0.455 112 H N -1.684 117.162 119.070 -0.373 0.000 2.654 112 H HA 0.340 4.896 4.556 -0.000 0.000 0.264 112 H C -0.116 175.085 175.328 -0.213 0.000 0.954 112 H CA 0.384 56.224 56.048 -0.346 0.000 1.199 112 H CB 0.534 29.878 29.762 -0.697 0.000 1.446 112 H HN 0.277 nan 8.280 nan 0.000 0.516 113 L N 2.233 123.391 121.223 -0.107 0.000 2.678 113 L HA 0.198 4.538 4.340 0.000 0.000 0.250 113 L C -1.884 174.995 176.870 0.015 0.000 1.455 113 L CA -1.338 53.495 54.840 -0.012 0.000 0.823 113 L CB 1.624 43.711 42.059 0.045 0.000 1.107 113 L HN -0.057 nan 8.230 nan 0.000 0.514 114 P HA -0.198 nan 4.420 nan 0.000 0.215 114 P C 1.553 178.897 177.300 0.072 0.000 1.157 114 P CA 1.471 64.581 63.100 0.017 0.000 0.868 114 P CB 0.394 32.082 31.700 -0.020 0.000 0.788 115 A N -0.562 122.290 122.820 0.052 0.000 2.015 115 A HA -0.176 4.144 4.320 0.000 0.000 0.219 115 A C 2.045 179.677 177.584 0.081 0.000 1.163 115 A CA 1.667 53.739 52.037 0.058 0.000 0.646 115 A CB -1.055 17.969 19.000 0.039 0.000 0.806 115 A HN 0.134 nan 8.150 nan 0.000 0.448 116 E N -1.642 118.622 120.200 0.107 0.000 2.250 116 E HA 0.133 4.483 4.350 0.000 0.000 0.192 116 E C 0.159 176.860 176.600 0.170 0.000 0.986 116 E CA -0.043 56.428 56.400 0.119 0.000 0.849 116 E CB -0.058 29.715 29.700 0.122 0.000 0.797 116 E HN 0.501 nan 8.360 nan 0.000 0.482 117 F N 2.690 122.652 119.950 0.020 0.000 2.662 117 F HA 0.075 4.602 4.527 -0.000 0.000 0.365 117 F C 0.434 176.264 175.800 0.050 0.000 1.222 117 F CA -0.276 57.741 58.000 0.027 0.000 1.315 117 F CB -0.673 38.318 39.000 -0.015 0.000 1.711 117 F HN -0.185 nan 8.300 nan 0.000 0.651 118 T N 0.877 115.412 114.554 -0.032 0.000 2.816 118 T HA 0.285 4.635 4.350 0.000 0.000 0.282 118 T C -1.533 173.084 174.700 -0.138 0.000 0.993 118 T CA -1.694 60.380 62.100 -0.043 0.000 0.994 118 T CB 1.260 70.116 68.868 -0.019 0.000 1.025 118 T HN 0.079 nan 8.240 nan 0.000 0.529 119 P HA -0.055 nan 4.420 nan 0.000 0.216 119 P C 1.504 178.726 177.300 -0.131 0.000 1.150 119 P CA 1.584 64.624 63.100 -0.100 0.000 0.843 119 P CB -0.356 31.309 31.700 -0.058 0.000 0.787 120 A N -0.954 121.811 122.820 -0.091 0.000 1.970 120 A HA -0.055 4.265 4.320 0.000 0.000 0.216 120 A C 2.324 179.862 177.584 -0.077 0.000 1.170 120 A CA 1.136 53.127 52.037 -0.076 0.000 0.645 120 A CB -1.408 17.565 19.000 -0.045 0.000 0.816 120 A HN 0.035 nan 8.150 nan 0.000 0.447 121 V N -0.501 119.357 119.914 -0.094 0.000 2.427 121 V HA -0.259 3.861 4.120 0.000 0.000 0.248 121 V C 2.367 178.390 176.094 -0.119 0.000 1.051 121 V CA 2.122 64.375 62.300 -0.079 0.000 1.048 121 V CB -0.945 30.849 31.823 -0.049 0.000 0.666 121 V HN 0.857 nan 8.190 nan 0.000 0.456 122 H N 0.272 119.060 119.070 -0.471 0.000 2.321 122 H HA -0.183 4.373 4.556 0.000 0.000 0.300 122 H C 2.266 177.484 175.328 -0.184 0.000 1.087 122 H CA 1.434 57.139 56.048 -0.573 0.000 1.319 122 H CB 0.111 29.346 29.762 -0.878 0.000 1.379 122 H HN 0.414 nan 8.280 nan 0.000 0.501 123 A N 0.213 122.964 122.820 -0.115 0.000 1.908 123 A HA -0.182 4.138 4.320 0.000 0.000 0.218 123 A C 2.604 180.192 177.584 0.007 0.000 1.181 123 A CA 1.879 53.863 52.037 -0.089 0.000 0.627 123 A CB -0.796 18.143 19.000 -0.102 0.000 0.818 123 A HN 0.500 nan 8.150 nan 0.000 0.445 124 S N -0.288 115.419 115.700 0.012 0.000 2.368 124 S HA -0.055 4.415 4.470 0.000 0.000 0.224 124 S C 1.830 176.501 174.600 0.119 0.000 1.029 124 S CA 1.346 59.574 58.200 0.046 0.000 0.988 124 S CB -0.431 62.781 63.200 0.018 0.000 0.838 124 S HN 0.502 nan 8.310 nan 0.000 0.462 125 L N 1.163 122.473 121.223 0.145 0.000 2.046 125 L HA -0.170 4.170 4.340 0.000 0.000 0.208 125 L C 2.383 179.417 176.870 0.272 0.000 1.077 125 L CA 1.508 56.499 54.840 0.251 0.000 0.747 125 L CB -0.579 41.652 42.059 0.287 0.000 0.896 125 L HN 0.282 nan 8.230 nan 0.000 0.432 126 D N 0.151 120.688 120.400 0.229 0.000 2.123 126 D HA -0.203 4.437 4.640 0.000 0.000 0.196 126 D C 2.158 178.534 176.300 0.127 0.000 0.992 126 D CA 1.392 55.505 54.000 0.189 0.000 0.833 126 D CB 0.159 41.058 40.800 0.166 0.000 0.954 126 D HN 0.120 nan 8.370 nan 0.000 0.455 127 K N -0.755 119.715 120.400 0.115 0.000 2.057 127 K HA -0.127 4.193 4.320 0.000 0.000 0.207 127 K C 2.121 178.784 176.600 0.105 0.000 1.049 127 K CA 0.867 57.204 56.287 0.084 0.000 0.931 127 K CB -0.392 32.152 32.500 0.074 0.000 0.714 127 K HN 0.237 nan 8.250 nan 0.000 0.440 128 F N 2.132 122.084 119.950 0.004 0.000 2.102 128 F HA -0.142 4.385 4.527 0.000 0.000 0.298 128 F C 1.798 177.583 175.800 -0.025 0.000 1.105 128 F CA 1.297 59.286 58.000 -0.018 0.000 1.239 128 F CB -0.340 38.648 39.000 -0.021 0.000 0.991 128 F HN -0.133 nan 8.300 nan 0.000 0.474 129 L N -0.077 121.056 121.223 -0.150 0.000 2.201 129 L HA -0.128 4.212 4.340 0.000 0.000 0.212 129 L C 2.687 179.448 176.870 -0.182 0.000 1.105 129 L CA 0.937 55.625 54.840 -0.253 0.000 0.775 129 L CB -1.054 40.996 42.059 -0.014 0.000 0.913 129 L HN 0.292 nan 8.230 nan 0.000 0.440 130 A N -0.713 122.050 122.820 -0.095 0.000 1.968 130 A HA -0.112 4.208 4.320 0.000 0.000 0.217 130 A C 2.480 179.987 177.584 -0.129 0.000 1.169 130 A CA 1.610 53.603 52.037 -0.073 0.000 0.638 130 A CB -0.316 18.671 19.000 -0.023 0.000 0.812 130 A HN 0.361 nan 8.150 nan 0.000 0.446 131 S N -0.153 115.452 115.700 -0.159 0.000 2.357 131 S HA -0.107 4.363 4.470 0.000 0.000 0.221 131 S C 1.844 176.291 174.600 -0.256 0.000 1.031 131 S CA 1.325 59.424 58.200 -0.169 0.000 0.982 131 S CB -0.514 62.619 63.200 -0.113 0.000 0.853 131 S HN 0.311 nan 8.310 nan 0.000 0.458 132 V N 1.968 121.642 119.914 -0.400 0.000 2.392 132 V HA -0.171 3.949 4.120 0.000 0.000 0.249 132 V C 2.478 178.379 176.094 -0.323 0.000 1.059 132 V CA 1.816 63.884 62.300 -0.387 0.000 1.051 132 V CB -0.912 30.609 31.823 -0.503 0.000 0.658 132 V HN 0.423 nan 8.190 nan 0.000 0.455 133 S N -0.391 115.140 115.700 -0.282 0.000 2.356 133 S HA -0.206 4.264 4.470 0.000 0.000 0.223 133 S C 2.118 176.473 174.600 -0.410 0.000 1.032 133 S CA 1.973 59.970 58.200 -0.340 0.000 1.005 133 S CB -0.420 62.703 63.200 -0.129 0.000 0.867 133 S HN 0.693 nan 8.310 nan 0.000 0.449 134 T N 2.126 116.525 114.554 -0.259 0.000 2.684 134 T HA -0.100 4.250 4.350 0.000 0.000 0.267 134 T C 1.916 176.471 174.700 -0.241 0.000 1.036 134 T CA 1.435 63.407 62.100 -0.212 0.000 1.148 134 T CB -0.505 68.280 68.868 -0.138 0.000 0.863 134 T HN 0.181 nan 8.240 nan 0.000 0.436 135 V N 1.626 121.394 119.914 -0.243 0.000 2.261 135 V HA -0.112 4.008 4.120 0.000 0.000 0.246 135 V C 2.495 178.409 176.094 -0.300 0.000 1.047 135 V CA 1.492 63.656 62.300 -0.226 0.000 1.015 135 V CB -0.713 31.002 31.823 -0.180 0.000 0.642 135 V HN 0.465 nan 8.190 nan 0.000 0.446 136 L N 0.776 121.755 121.223 -0.407 0.000 2.349 136 L HA -0.125 4.215 4.340 0.000 0.000 0.220 136 L C 2.086 178.592 176.870 -0.607 0.000 1.130 136 L CA 1.887 56.419 54.840 -0.513 0.000 0.791 136 L CB -0.941 40.689 42.059 -0.714 0.000 0.918 136 L HN 0.614 nan 8.230 nan 0.000 0.444 137 T N -5.469 108.740 114.554 -0.576 0.000 3.134 137 T HA 0.056 4.406 4.350 0.000 0.000 0.260 137 T C 1.669 176.149 174.700 -0.366 0.000 1.027 137 T CA 0.348 62.159 62.100 -0.480 0.000 0.913 137 T CB 0.263 68.992 68.868 -0.232 0.000 1.046 137 T HN 0.299 nan 8.240 nan 0.000 0.553 138 S N 2.410 117.912 115.700 -0.329 0.000 2.423 138 S HA -0.103 4.367 4.470 0.000 0.000 0.231 138 S C 1.801 176.266 174.600 -0.225 0.000 1.014 138 S CA 0.213 58.282 58.200 -0.218 0.000 0.965 138 S CB -0.458 62.637 63.200 -0.174 0.000 0.785 138 S HN 0.450 nan 8.310 nan 0.000 0.495 139 K N 0.227 120.399 120.400 -0.380 0.000 2.574 139 K HA -0.019 4.301 4.320 0.000 0.000 0.193 139 K C 0.534 177.019 176.600 -0.192 0.000 1.035 139 K CA 0.705 56.775 56.287 -0.362 0.000 0.982 139 K CB -0.382 31.677 32.500 -0.736 0.000 0.795 139 K HN 0.578 nan 8.250 nan 0.000 0.491 140 Y N 0.537 120.777 120.300 -0.100 0.000 2.458 140 Y HA 0.155 4.705 4.550 0.000 0.000 0.254 140 Y C 0.402 176.280 175.900 -0.037 0.000 1.120 140 Y CA -0.534 57.535 58.100 -0.051 0.000 1.282 140 Y CB 0.305 38.739 38.460 -0.044 0.000 1.109 140 Y HN -0.024 nan 8.280 nan 0.000 0.526 141 R N 0.000 120.560 120.500 0.099 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.124 56.100 0.039 0.000 0.921 141 R CB 0.000 30.321 30.300 0.035 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535