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 2uv3_1_B DATA FIRST_RESID 2 DATA SEQUENCE EELQVIQPDK SVSVAAGESA ILHcTVTSLI PVGPIQWFRG AGPARELIYN DATA SEQUENCE QKEGHFPRVT TVSESTKREN MDFSISISNI TPADAGTYYc VKFRKGSPDT DATA SEQUENCE EFKSGAGTEL SVRAKPSTRH HH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.636 176.600 0.059 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.721 29.700 0.034 0.000 0.812 3 E N 2.422 122.663 120.200 0.069 0.000 2.481 3 E HA 0.021 4.371 4.350 0.000 0.000 0.263 3 E C -0.210 176.467 176.600 0.128 0.000 0.992 3 E CA -0.058 56.413 56.400 0.118 0.000 0.938 3 E CB 0.573 30.332 29.700 0.099 0.000 0.933 3 E HN 0.112 nan 8.360 nan 0.000 0.453 4 L N 3.951 125.301 121.223 0.213 0.000 2.578 4 L HA -0.091 4.249 4.340 0.000 0.000 0.279 4 L C -0.302 176.650 176.870 0.136 0.000 1.227 4 L CA 0.751 55.707 54.840 0.193 0.000 0.900 4 L CB 0.229 42.457 42.059 0.282 0.000 1.144 4 L HN 0.631 nan 8.230 nan 0.000 0.496 5 Q N 3.435 123.287 119.800 0.087 0.000 2.306 5 Q HA 0.510 4.850 4.340 0.000 0.000 0.265 5 Q C -1.220 174.813 176.000 0.055 0.000 1.022 5 Q CA -0.933 54.900 55.803 0.051 0.000 0.853 5 Q CB 2.770 31.529 28.738 0.036 0.000 1.327 5 Q HN 0.477 nan 8.270 nan 0.000 0.449 6 V N 3.671 123.605 119.914 0.032 0.000 2.347 6 V HA 0.391 4.511 4.120 0.000 0.000 0.280 6 V C -0.349 175.761 176.094 0.028 0.000 1.021 6 V CA -0.426 61.889 62.300 0.025 0.000 0.847 6 V CB 0.818 32.635 31.823 -0.011 0.000 0.990 6 V HN 0.633 nan 8.190 nan 0.000 0.444 7 I N 5.021 125.620 120.570 0.049 0.000 2.328 7 I HA 0.392 4.562 4.170 0.000 0.000 0.287 7 I C -0.017 176.144 176.117 0.075 0.000 1.012 7 I CA -0.257 61.075 61.300 0.055 0.000 1.195 7 I CB 1.350 39.384 38.000 0.057 0.000 1.350 7 I HN 0.583 nan 8.210 nan 0.000 0.464 8 Q N 8.010 127.852 119.800 0.070 0.000 2.431 8 Q HA 0.266 4.606 4.340 0.000 0.000 0.249 8 Q C -1.574 174.482 176.000 0.093 0.000 1.025 8 Q CA -1.694 54.174 55.803 0.109 0.000 0.835 8 Q CB 1.840 30.633 28.738 0.092 0.000 1.207 8 Q HN 0.451 nan 8.270 nan 0.000 0.490 9 P HA -0.096 nan 4.420 nan 0.000 0.223 9 P C -0.406 176.928 177.300 0.056 0.000 1.151 9 P CA 0.888 64.020 63.100 0.054 0.000 0.787 9 P CB 0.484 32.191 31.700 0.012 0.000 0.788 10 D N 0.220 120.672 120.400 0.087 0.000 2.303 10 D HA 0.135 4.776 4.640 0.000 0.000 0.236 10 D C 1.018 177.352 176.300 0.057 0.000 1.068 10 D CA -0.397 53.646 54.000 0.072 0.000 0.830 10 D CB 1.864 42.722 40.800 0.097 0.000 1.109 10 D HN -0.036 nan 8.370 nan 0.000 0.496 11 K N 0.502 120.926 120.400 0.039 0.000 2.057 11 K HA -0.017 4.303 4.320 0.000 0.000 0.207 11 K C 0.359 176.976 176.600 0.028 0.000 1.049 11 K CA 0.808 57.113 56.287 0.030 0.000 0.931 11 K CB 0.210 32.724 32.500 0.025 0.000 0.714 11 K HN 0.245 nan 8.250 nan 0.000 0.440 12 S N -0.087 115.630 115.700 0.028 0.000 2.546 12 S HA 0.463 4.933 4.470 0.000 0.000 0.274 12 S C -1.006 173.604 174.600 0.016 0.000 1.121 12 S CA -0.996 57.218 58.200 0.023 0.000 0.887 12 S CB 2.823 66.035 63.200 0.020 0.000 1.094 12 S HN -0.146 nan 8.310 nan 0.000 0.474 13 V N 1.657 121.572 119.914 0.002 0.000 2.656 13 V HA 0.706 4.826 4.120 0.000 0.000 0.307 13 V C -0.402 175.679 176.094 -0.021 0.000 1.051 13 V CA -0.539 61.750 62.300 -0.018 0.000 0.893 13 V CB 2.083 33.872 31.823 -0.056 0.000 0.999 13 V HN 0.878 nan 8.190 nan 0.000 0.426 14 S N 3.550 119.238 115.700 -0.019 0.000 2.449 14 S HA 0.814 5.285 4.470 0.000 0.000 0.310 14 S C -0.932 173.650 174.600 -0.030 0.000 1.096 14 S CA -0.394 57.796 58.200 -0.018 0.000 1.095 14 S CB 1.290 64.485 63.200 -0.008 0.000 1.007 14 S HN 0.496 nan 8.310 nan 0.000 0.474 15 V N 3.604 123.497 119.914 -0.034 0.000 2.823 15 V HA 0.768 4.888 4.120 0.000 0.000 0.312 15 V C 0.363 176.439 176.094 -0.029 0.000 1.072 15 V CA -0.981 61.294 62.300 -0.042 0.000 0.937 15 V CB 1.761 33.545 31.823 -0.065 0.000 1.013 15 V HN 1.053 nan 8.190 nan 0.000 0.430 16 A N 2.744 125.547 122.820 -0.028 0.000 2.388 16 A HA 0.734 5.054 4.320 0.000 0.000 0.257 16 A C 0.663 178.233 177.584 -0.023 0.000 1.095 16 A CA 0.251 52.276 52.037 -0.022 0.000 0.791 16 A CB 0.342 19.330 19.000 -0.020 0.000 1.029 16 A HN 1.548 nan 8.150 nan 0.000 0.489 17 A N 1.116 123.926 122.820 -0.017 0.000 2.546 17 A HA 0.470 4.790 4.320 0.000 0.000 0.243 17 A C 1.622 179.195 177.584 -0.018 0.000 1.063 17 A CA 0.860 52.888 52.037 -0.015 0.000 0.757 17 A CB -0.740 18.253 19.000 -0.010 0.000 0.991 17 A HN 2.746 nan 8.150 nan 0.000 0.503 18 G N 1.297 110.085 108.800 -0.021 0.000 2.217 18 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 18 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 18 G C 0.163 175.045 174.900 -0.030 0.000 0.990 18 G CA 0.459 45.546 45.100 -0.022 0.000 0.627 18 G HN 0.794 nan 8.290 nan 0.000 0.522 19 E N 0.509 120.687 120.200 -0.037 0.000 2.330 19 E HA 0.650 5.000 4.350 0.000 0.000 0.256 19 E C 0.054 176.615 176.600 -0.065 0.000 1.146 19 E CA -0.278 56.094 56.400 -0.046 0.000 0.945 19 E CB 0.940 30.614 29.700 -0.044 0.000 1.182 19 E HN 0.170 nan 8.360 nan 0.000 0.480 20 S N -0.135 115.518 115.700 -0.079 0.000 2.578 20 S HA 0.594 5.065 4.470 0.000 0.000 0.283 20 S C -0.441 174.077 174.600 -0.137 0.000 1.195 20 S CA -0.701 57.432 58.200 -0.110 0.000 1.050 20 S CB 1.366 64.498 63.200 -0.113 0.000 1.012 20 S HN 0.525 nan 8.310 nan 0.000 0.511 21 A N 2.916 125.623 122.820 -0.188 0.000 2.303 21 A HA 0.677 4.997 4.320 0.000 0.000 0.320 21 A C -0.422 176.980 177.584 -0.303 0.000 1.192 21 A CA -0.645 51.254 52.037 -0.229 0.000 0.821 21 A CB 0.170 19.007 19.000 -0.272 0.000 1.188 21 A HN 0.823 nan 8.150 nan 0.000 0.492 22 I N 3.175 123.569 120.570 -0.295 0.000 2.315 22 I HA 0.237 4.407 4.170 0.000 0.000 0.291 22 I C -0.718 175.121 176.117 -0.463 0.000 1.006 22 I CA -0.081 60.971 61.300 -0.413 0.000 1.265 22 I CB 1.050 38.791 38.000 -0.432 0.000 1.387 22 I HN 0.484 nan 8.210 nan 0.000 0.475 23 L N 6.779 127.677 121.223 -0.542 0.000 2.294 23 L HA 0.410 4.750 4.340 0.000 0.000 0.283 23 L C -0.158 176.586 176.870 -0.211 0.000 1.015 23 L CA -0.621 53.968 54.840 -0.418 0.000 0.831 23 L CB 0.642 42.268 42.059 -0.722 0.000 1.217 23 L HN 0.526 nan 8.230 nan 0.000 0.420 24 H N 1.831 120.967 119.070 0.110 0.000 2.525 24 H HA 0.363 4.919 4.556 0.000 0.000 0.339 24 H C -0.621 174.921 175.328 0.356 0.000 1.109 24 H CA -0.255 55.905 56.048 0.187 0.000 1.352 24 H CB 2.269 32.088 29.762 0.096 0.000 1.461 24 H HN 0.569 nan 8.280 nan 0.000 0.533 25 c N 3.317 122.215 118.600 0.496 0.000 2.752 25 c HA 0.434 5.004 4.570 0.000 0.000 0.360 25 c C -0.221 174.054 174.090 0.308 0.000 1.081 25 c CA -0.342 56.202 56.329 0.359 0.000 1.272 25 c CB 0.394 43.089 42.510 0.310 0.000 1.754 25 c HN 1.021 nan 8.230 nan 0.000 0.483 26 T N 2.440 117.124 114.554 0.216 0.000 2.916 26 T HA 0.805 5.155 4.350 0.000 0.000 0.292 26 T C -0.296 174.521 174.700 0.196 0.000 1.055 26 T CA -0.405 61.825 62.100 0.218 0.000 1.009 26 T CB 1.334 70.282 68.868 0.135 0.000 1.118 26 T HN 1.768 nan 8.240 nan 0.000 0.497 27 V N -0.397 119.661 119.914 0.240 0.000 2.769 27 V HA 0.740 4.860 4.120 0.000 0.000 0.312 27 V C 0.991 177.165 176.094 0.132 0.000 1.058 27 V CA -0.182 62.219 62.300 0.168 0.000 0.952 27 V CB 1.214 33.140 31.823 0.172 0.000 1.019 27 V HN 1.179 nan 8.190 nan 0.000 0.445 28 T N -0.963 113.650 114.554 0.099 0.000 3.086 28 T HA 0.310 4.660 4.350 0.000 0.000 0.250 28 T C 0.649 175.394 174.700 0.075 0.000 1.074 28 T CA 0.583 62.730 62.100 0.079 0.000 0.988 28 T CB -0.116 68.790 68.868 0.063 0.000 0.988 28 T HN 1.058 nan 8.240 nan 0.000 0.530 29 S N -0.508 115.243 115.700 0.085 0.000 2.550 29 S HA 0.580 5.050 4.470 0.000 0.000 0.270 29 S C -0.170 174.470 174.600 0.067 0.000 1.145 29 S CA -0.856 57.384 58.200 0.066 0.000 0.852 29 S CB 1.191 64.426 63.200 0.057 0.000 1.119 29 S HN 0.268 nan 8.310 nan 0.000 0.465 30 L N 2.703 123.956 121.223 0.051 0.000 2.611 30 L HA 0.464 4.804 4.340 0.000 0.000 0.229 30 L C -0.385 176.481 176.870 -0.006 0.000 1.137 30 L CA 0.396 55.263 54.840 0.044 0.000 0.901 30 L CB -0.116 41.975 42.059 0.053 0.000 1.098 30 L HN 0.467 nan 8.230 nan 0.000 0.456 31 I N 1.205 121.756 120.570 -0.032 0.000 2.465 31 I HA 0.336 4.506 4.170 0.000 0.000 0.291 31 I C -2.200 173.805 176.117 -0.187 0.000 1.014 31 I CA -1.958 59.289 61.300 -0.088 0.000 1.093 31 I CB 2.422 40.391 38.000 -0.053 0.000 1.267 31 I HN -0.189 nan 8.210 nan 0.000 0.431 32 P HA 0.167 nan 4.420 nan 0.000 0.276 32 P C -0.404 176.783 177.300 -0.189 0.000 1.252 32 P CA -0.311 62.615 63.100 -0.290 0.000 0.802 32 P CB 1.075 32.508 31.700 -0.445 0.000 1.035 33 V N 0.806 120.652 119.914 -0.113 0.000 2.673 33 V HA 0.482 4.603 4.120 0.000 0.000 0.303 33 V C 1.139 177.196 176.094 -0.063 0.000 1.046 33 V CA 1.469 63.732 62.300 -0.063 0.000 1.126 33 V CB -0.197 31.605 31.823 -0.034 0.000 0.934 33 V HN 1.091 nan 8.190 nan 0.000 0.487 34 G N 5.729 114.507 108.800 -0.037 0.000 2.340 34 G HA2 0.370 4.330 3.960 0.000 0.000 0.300 34 G HA3 0.370 4.330 3.960 0.000 0.000 0.300 34 G C -3.466 171.422 174.900 -0.020 0.000 1.488 34 G CA -0.813 44.282 45.100 -0.007 0.000 0.878 34 G HN 0.527 nan 8.290 nan 0.000 0.618 35 P HA 0.443 nan 4.420 nan 0.000 0.275 35 P C -0.211 177.033 177.300 -0.093 0.000 1.228 35 P CA -0.334 62.713 63.100 -0.089 0.000 0.786 35 P CB 1.244 32.847 31.700 -0.162 0.000 0.927 36 I N 2.708 123.145 120.570 -0.221 0.000 2.385 36 I HA 0.263 4.433 4.170 0.000 0.000 0.294 36 I C 0.776 176.824 176.117 -0.115 0.000 0.988 36 I CA -0.174 60.986 61.300 -0.234 0.000 1.265 36 I CB 0.829 38.453 38.000 -0.626 0.000 1.388 36 I HN 0.375 nan 8.210 nan 0.000 0.480 37 Q N 4.463 124.230 119.800 -0.055 0.000 2.394 37 Q HA 0.421 4.761 4.340 0.000 0.000 0.273 37 Q C -1.714 174.202 176.000 -0.141 0.000 1.089 37 Q CA -0.667 55.055 55.803 -0.135 0.000 0.812 37 Q CB 2.812 31.389 28.738 -0.268 0.000 1.353 37 Q HN 0.447 nan 8.270 nan 0.000 0.438 38 W N 1.438 122.588 121.300 -0.250 0.000 2.573 38 W HA 0.577 5.237 4.660 -0.000 0.000 0.326 38 W C -0.939 175.345 176.519 -0.392 0.000 1.049 38 W CA -0.209 57.066 57.345 -0.116 0.000 1.220 38 W CB 1.015 30.484 29.460 0.015 0.000 1.373 38 W HN 0.464 nan 8.180 nan 0.000 0.507 39 F N 1.488 121.686 119.950 0.414 0.000 2.577 39 F HA 0.509 5.036 4.527 -0.000 0.000 0.318 39 F C 0.159 176.070 175.800 0.185 0.000 1.065 39 F CA -1.488 56.669 58.000 0.261 0.000 0.929 39 F CB 1.794 40.905 39.000 0.186 0.000 1.237 39 F HN 0.078 nan 8.300 nan 0.000 0.468 40 R N 1.606 122.184 120.500 0.130 0.000 2.215 40 R HA 0.626 4.966 4.340 0.000 0.000 0.336 40 R C -0.357 175.943 176.300 -0.000 0.000 0.996 40 R CA -0.032 55.892 56.100 -0.293 0.000 0.847 40 R CB 0.565 30.540 30.300 -0.541 0.000 1.127 40 R HN 0.984 nan 8.270 nan 0.000 0.465 41 G N 1.867 110.736 108.800 0.114 0.000 2.650 41 G HA2 -0.051 3.909 3.960 0.000 0.000 0.686 41 G HA3 -0.051 3.909 3.960 0.000 0.000 0.686 41 G C -0.102 174.864 174.900 0.110 0.000 1.205 41 G CA -0.325 44.861 45.100 0.142 0.000 0.781 41 G HN 0.691 nan 8.290 nan 0.000 0.648 42 A N 0.410 123.208 122.820 -0.036 0.000 2.169 42 A HA 0.718 5.039 4.320 0.000 0.000 0.210 42 A C 1.657 179.091 177.584 -0.251 0.000 1.168 42 A CA 1.865 53.689 52.037 -0.354 0.000 0.813 42 A CB -0.101 18.681 19.000 -0.363 0.000 0.861 42 A HN 2.240 nan 8.150 nan 0.000 0.481 43 G N -0.566 108.152 108.800 -0.137 0.000 2.583 43 G HA2 0.453 4.413 3.960 0.000 0.000 0.280 43 G HA3 0.453 4.413 3.960 0.000 0.000 0.280 43 G C -1.321 173.517 174.900 -0.103 0.000 1.376 43 G CA -0.503 44.531 45.100 -0.111 0.000 1.043 43 G HN 0.029 nan 8.290 nan 0.000 0.538 44 P HA 0.055 nan 4.420 nan 0.000 0.225 44 P C 0.961 178.245 177.300 -0.027 0.000 1.156 44 P CA 1.206 64.271 63.100 -0.058 0.000 0.787 44 P CB 0.365 32.039 31.700 -0.042 0.000 0.802 45 A N 0.437 123.249 122.820 -0.014 0.000 2.460 45 A HA 0.135 4.455 4.320 0.000 0.000 0.258 45 A C 1.033 178.636 177.584 0.033 0.000 1.300 45 A CA -0.582 51.463 52.037 0.014 0.000 0.913 45 A CB -0.831 18.177 19.000 0.014 0.000 1.031 45 A HN 0.216 nan 8.150 nan 0.000 0.512 46 R N 0.414 120.927 120.500 0.022 0.000 2.698 46 R HA 0.154 4.494 4.340 0.000 0.000 0.266 46 R C -0.243 176.158 176.300 0.168 0.000 1.026 46 R CA 0.001 56.143 56.100 0.071 0.000 1.102 46 R CB 0.375 30.687 30.300 0.020 0.000 0.978 46 R HN 0.350 nan 8.270 nan 0.000 0.436 47 E N 2.604 122.921 120.200 0.195 0.000 2.156 47 E HA 0.122 4.472 4.350 0.000 0.000 0.279 47 E C -0.916 175.859 176.600 0.292 0.000 0.965 47 E CA -1.048 55.479 56.400 0.211 0.000 0.789 47 E CB 1.002 30.781 29.700 0.130 0.000 1.098 47 E HN 0.486 nan 8.360 nan 0.000 0.397 48 L N 6.625 128.013 121.223 0.276 0.000 2.500 48 L HA 0.016 4.356 4.340 0.000 0.000 0.272 48 L C 0.265 177.172 176.870 0.062 0.000 1.149 48 L CA 0.517 55.386 54.840 0.049 0.000 0.897 48 L CB 0.427 42.551 42.059 0.110 0.000 1.178 48 L HN 0.770 nan 8.230 nan 0.000 0.473 49 I N 5.288 125.799 120.570 -0.099 0.000 3.172 49 I HA 0.125 4.295 4.170 0.000 0.000 0.278 49 I C -0.301 175.578 176.117 -0.397 0.000 1.174 49 I CA 0.425 61.706 61.300 -0.032 0.000 1.445 49 I CB -0.415 37.679 38.000 0.158 0.000 1.175 49 I HN 0.582 nan 8.210 nan 0.000 0.447 50 Y N 0.935 120.738 120.300 -0.829 0.000 2.521 50 Y HA 0.456 5.006 4.550 0.000 0.000 0.332 50 Y C -1.199 174.205 175.900 -0.826 0.000 1.121 50 Y CA -1.535 55.863 58.100 -1.169 0.000 1.037 50 Y CB 1.206 39.402 38.460 -0.441 0.000 1.330 50 Y HN -0.037 nan 8.280 nan 0.000 0.452 51 N N 4.174 122.086 118.700 -1.313 0.000 2.430 51 N HA 0.198 4.938 4.740 0.000 0.000 0.290 51 N C 0.063 175.245 175.510 -0.547 0.000 1.063 51 N CA -0.383 52.318 53.050 -0.582 0.000 0.883 51 N CB 2.131 40.494 38.487 -0.206 0.000 1.465 51 N HN 0.956 nan 8.380 nan 0.000 0.493 52 Q N 2.711 122.318 119.800 -0.323 0.000 2.050 52 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 52 Q C 1.157 177.095 176.000 -0.102 0.000 0.980 52 Q CA 1.944 57.659 55.803 -0.146 0.000 0.840 52 Q CB 0.215 28.953 28.738 -0.001 0.000 0.898 52 Q HN 0.717 nan 8.270 nan 0.000 0.424 53 K N 0.050 120.385 120.400 -0.109 0.000 2.155 53 K HA -0.073 4.247 4.320 0.000 0.000 0.203 53 K C 0.329 176.906 176.600 -0.038 0.000 1.052 53 K CA 1.263 57.511 56.287 -0.064 0.000 0.948 53 K CB 0.014 32.465 32.500 -0.082 0.000 0.728 53 K HN 0.266 nan 8.250 nan 0.000 0.448 54 E N -0.984 119.199 120.200 -0.028 0.000 2.388 54 E HA 0.485 4.835 4.350 0.000 0.000 0.281 54 E C -0.666 175.964 176.600 0.050 0.000 1.046 54 E CA -0.956 55.444 56.400 -0.000 0.000 0.825 54 E CB 1.664 31.354 29.700 -0.017 0.000 1.243 54 E HN 0.204 nan 8.360 nan 0.000 0.438 55 G N 0.763 109.543 108.800 -0.034 0.000 2.570 55 G HA2 0.020 3.980 3.960 0.000 0.000 0.686 55 G HA3 0.020 3.980 3.960 0.000 0.000 0.686 55 G C -1.707 172.977 174.900 -0.359 0.000 1.257 55 G CA -0.462 44.489 45.100 -0.248 0.000 0.846 55 G HN 0.941 nan 8.290 nan 0.000 0.627 56 H N -0.424 118.241 119.070 -0.676 0.000 2.511 56 H HA 0.726 5.282 4.556 0.000 0.000 0.328 56 H C -0.780 174.127 175.328 -0.700 0.000 1.044 56 H CA -1.334 54.444 56.048 -0.451 0.000 1.212 56 H CB 0.578 30.203 29.762 -0.230 0.000 1.428 56 H HN 0.445 nan 8.280 nan 0.000 0.483 57 F N 7.524 127.298 119.950 -0.294 0.000 2.453 57 F HA 0.274 4.801 4.527 0.000 0.000 0.358 57 F C -1.632 173.985 175.800 -0.306 0.000 1.129 57 F CA -2.081 55.801 58.000 -0.196 0.000 1.200 57 F CB 1.502 40.546 39.000 0.074 0.000 1.431 57 F HN 0.534 nan 8.300 nan 0.000 0.503 58 P HA -0.136 nan 4.420 nan 0.000 0.222 58 P C 0.964 178.221 177.300 -0.070 0.000 1.147 58 P CA 1.244 64.154 63.100 -0.316 0.000 0.790 58 P CB 0.270 31.827 31.700 -0.238 0.000 0.780 59 R N -0.626 119.856 120.500 -0.030 0.000 2.317 59 R HA 0.225 4.565 4.340 0.000 0.000 0.208 59 R C 0.067 176.338 176.300 -0.048 0.000 0.914 59 R CA 0.087 56.173 56.100 -0.024 0.000 1.060 59 R CB 0.416 30.709 30.300 -0.012 0.000 1.015 59 R HN 0.076 nan 8.270 nan 0.000 0.498 60 V N 0.123 120.024 119.914 -0.021 0.000 2.531 60 V HA 0.364 4.484 4.120 0.000 0.000 0.301 60 V C -0.157 175.839 176.094 -0.163 0.000 1.034 60 V CA -0.690 61.532 62.300 -0.131 0.000 0.865 60 V CB 1.984 33.725 31.823 -0.136 0.000 0.995 60 V HN -0.030 nan 8.190 nan 0.000 0.424 61 T N 1.993 116.377 114.554 -0.284 0.000 2.865 61 T HA 0.588 4.938 4.350 0.000 0.000 0.294 61 T C -0.172 174.293 174.700 -0.392 0.000 1.119 61 T CA -0.080 61.848 62.100 -0.286 0.000 1.007 61 T CB 1.970 70.778 68.868 -0.101 0.000 1.225 61 T HN 0.925 nan 8.240 nan 0.000 0.515 62 T N 0.932 115.312 114.554 -0.291 0.000 2.907 62 T HA 0.333 4.684 4.350 0.000 0.000 0.298 62 T C 1.654 176.255 174.700 -0.165 0.000 1.017 62 T CA -0.606 61.355 62.100 -0.232 0.000 1.118 62 T CB 0.889 69.702 68.868 -0.092 0.000 0.948 62 T HN 0.337 nan 8.240 nan 0.000 0.531 63 V N 1.865 121.683 119.914 -0.160 0.000 2.287 63 V HA -0.098 4.022 4.120 0.000 0.000 0.248 63 V C 1.970 178.021 176.094 -0.072 0.000 1.053 63 V CA 1.863 64.094 62.300 -0.114 0.000 1.027 63 V CB -0.677 31.088 31.823 -0.096 0.000 0.646 63 V HN 1.053 nan 8.190 nan 0.000 0.447 64 S N -0.287 115.371 115.700 -0.069 0.000 2.549 64 S HA 0.020 4.490 4.470 0.000 0.000 0.283 64 S C 0.980 175.549 174.600 -0.052 0.000 1.320 64 S CA -0.292 57.870 58.200 -0.063 0.000 1.058 64 S CB 0.543 63.684 63.200 -0.097 0.000 0.882 64 S HN 0.555 nan 8.310 nan 0.000 0.498 65 E N 2.371 122.548 120.200 -0.038 0.000 2.489 65 E HA 0.028 4.378 4.350 0.000 0.000 0.193 65 E C 0.242 176.830 176.600 -0.020 0.000 1.057 65 E CA -0.120 56.266 56.400 -0.024 0.000 0.866 65 E CB 0.278 29.967 29.700 -0.018 0.000 0.916 65 E HN 0.484 nan 8.360 nan 0.000 0.500 66 S N 1.097 116.776 115.700 -0.034 0.000 2.537 66 S HA 0.005 4.476 4.470 0.000 0.000 0.286 66 S C 1.079 175.672 174.600 -0.012 0.000 1.299 66 S CA 0.072 58.253 58.200 -0.031 0.000 1.067 66 S CB 0.618 63.783 63.200 -0.059 0.000 0.864 66 S HN 0.293 nan 8.310 nan 0.000 0.494 67 T N 1.796 116.351 114.554 0.001 0.000 3.129 67 T HA 0.356 4.706 4.350 0.000 0.000 0.267 67 T C 0.061 174.773 174.700 0.021 0.000 1.018 67 T CA -0.397 61.714 62.100 0.018 0.000 0.903 67 T CB -0.116 68.764 68.868 0.019 0.000 1.067 67 T HN 0.499 nan 8.240 nan 0.000 0.549 68 K N 1.205 121.611 120.400 0.011 0.000 2.130 68 K HA 0.440 4.760 4.320 0.000 0.000 0.268 68 K C 1.002 177.620 176.600 0.030 0.000 0.983 68 K CA -0.850 55.447 56.287 0.016 0.000 0.893 68 K CB 1.855 34.359 32.500 0.007 0.000 1.066 68 K HN -0.023 nan 8.250 nan 0.000 0.450 69 R N 1.527 122.052 120.500 0.041 0.000 2.193 69 R HA -0.149 4.191 4.340 0.000 0.000 0.229 69 R C 0.328 176.673 176.300 0.074 0.000 1.110 69 R CA 1.612 57.749 56.100 0.062 0.000 0.988 69 R CB 0.267 30.596 30.300 0.049 0.000 0.871 69 R HN 0.562 nan 8.270 nan 0.000 0.458 70 E N 0.006 120.236 120.200 0.050 0.000 2.479 70 E HA 0.003 4.353 4.350 0.000 0.000 0.193 70 E C -0.335 176.289 176.600 0.039 0.000 1.049 70 E CA -0.163 56.267 56.400 0.049 0.000 0.870 70 E CB 0.020 29.739 29.700 0.031 0.000 0.944 70 E HN 0.221 nan 8.360 nan 0.000 0.492 71 N N 0.698 119.403 118.700 0.008 0.000 2.412 71 N HA -0.055 4.685 4.740 0.000 0.000 0.254 71 N C 0.245 175.703 175.510 -0.088 0.000 1.232 71 N CA 0.728 53.725 53.050 -0.089 0.000 0.880 71 N CB 0.488 38.854 38.487 -0.202 0.000 1.076 71 N HN 0.009 nan 8.380 nan 0.000 0.458 72 M N 0.333 119.873 119.600 -0.100 0.000 2.306 72 M HA 0.135 4.615 4.480 0.000 0.000 0.292 72 M C -0.463 175.823 176.300 -0.023 0.000 1.018 72 M CA -0.230 55.100 55.300 0.050 0.000 1.007 72 M CB 0.401 33.060 32.600 0.098 0.000 1.510 72 M HN 0.418 nan 8.290 nan 0.000 0.537 73 D N 0.095 120.322 120.400 -0.289 0.000 2.427 73 D HA 0.226 4.866 4.640 0.000 0.000 0.226 73 D C -0.735 175.346 176.300 -0.365 0.000 1.076 73 D CA -0.295 53.610 54.000 -0.158 0.000 0.849 73 D CB 0.550 41.302 40.800 -0.079 0.000 1.052 73 D HN 0.084 nan 8.370 nan 0.000 0.515 74 F N 1.274 121.328 119.950 0.172 0.000 2.772 74 F HA 0.242 4.769 4.527 0.000 0.000 0.302 74 F C 1.095 177.122 175.800 0.378 0.000 1.136 74 F CA -0.543 57.604 58.000 0.244 0.000 1.322 74 F CB 0.274 39.416 39.000 0.238 0.000 0.967 74 F HN 0.082 nan 8.300 nan 0.000 0.513 75 S N 2.293 118.191 115.700 0.330 0.000 2.558 75 S HA 0.351 4.822 4.470 0.000 0.000 0.288 75 S C 0.074 174.623 174.600 -0.085 0.000 1.318 75 S CA -0.209 58.104 58.200 0.187 0.000 1.056 75 S CB 0.290 63.565 63.200 0.126 0.000 0.853 75 S HN 0.366 nan 8.310 nan 0.000 0.505 76 I N -0.855 119.477 120.570 -0.397 0.000 2.785 76 I HA 0.736 4.906 4.170 0.000 0.000 0.302 76 I C -0.306 175.486 176.117 -0.542 0.000 1.069 76 I CA -0.775 60.175 61.300 -0.584 0.000 1.045 76 I CB 2.220 39.648 38.000 -0.953 0.000 1.236 76 I HN 0.449 nan 8.210 nan 0.000 0.429 77 S N 5.241 120.680 115.700 -0.435 0.000 2.437 77 S HA 0.680 5.150 4.470 0.000 0.000 0.305 77 S C -0.677 173.723 174.600 -0.333 0.000 1.109 77 S CA -0.647 57.341 58.200 -0.353 0.000 1.099 77 S CB 0.624 63.675 63.200 -0.249 0.000 1.004 77 S HN 0.537 nan 8.310 nan 0.000 0.475 78 I N 4.585 124.964 120.570 -0.318 0.000 2.362 78 I HA 0.313 4.483 4.170 0.000 0.000 0.289 78 I C 0.435 176.451 176.117 -0.168 0.000 0.994 78 I CA -0.587 60.568 61.300 -0.241 0.000 1.158 78 I CB 1.949 39.788 38.000 -0.269 0.000 1.315 78 I HN 0.674 nan 8.210 nan 0.000 0.451 79 S N 4.175 119.805 115.700 -0.116 0.000 2.632 79 S HA 0.340 4.810 4.470 0.000 0.000 0.271 79 S C 0.428 174.991 174.600 -0.061 0.000 1.260 79 S CA -0.558 57.591 58.200 -0.085 0.000 1.010 79 S CB 1.252 64.413 63.200 -0.065 0.000 0.965 79 S HN 0.787 nan 8.310 nan 0.000 0.534 80 N N 0.084 118.753 118.700 -0.051 0.000 2.746 80 N HA -0.138 4.602 4.740 0.000 0.000 0.250 80 N C -0.705 174.789 175.510 -0.028 0.000 1.055 80 N CA 0.225 53.255 53.050 -0.033 0.000 0.699 80 N CB -1.633 36.841 38.487 -0.022 0.000 0.919 80 N HN 0.669 nan 8.380 nan 0.000 0.548 81 I N 0.809 121.356 120.570 -0.038 0.000 2.648 81 I HA 0.092 4.262 4.170 0.000 0.000 0.284 81 I C 1.504 177.614 176.117 -0.012 0.000 1.153 81 I CA 0.611 61.893 61.300 -0.030 0.000 1.426 81 I CB 0.185 38.155 38.000 -0.051 0.000 1.381 81 I HN 0.527 nan 8.210 nan 0.000 0.571 82 T N 3.630 118.186 114.554 0.004 0.000 2.907 82 T HA 0.465 4.815 4.350 0.000 0.000 0.290 82 T C -2.207 172.506 174.700 0.021 0.000 1.066 82 T CA -1.801 60.305 62.100 0.010 0.000 1.012 82 T CB 2.054 70.929 68.868 0.011 0.000 1.184 82 T HN 0.213 nan 8.240 nan 0.000 0.522 83 P HA 0.026 nan 4.420 nan 0.000 0.221 83 P C 1.422 178.746 177.300 0.039 0.000 1.145 83 P CA 1.152 64.268 63.100 0.027 0.000 0.795 83 P CB -0.312 31.400 31.700 0.019 0.000 0.775 84 A N -0.316 122.527 122.820 0.038 0.000 2.121 84 A HA -0.164 4.156 4.320 0.000 0.000 0.218 84 A C 1.742 179.366 177.584 0.067 0.000 1.154 84 A CA 1.491 53.555 52.037 0.045 0.000 0.679 84 A CB -0.904 18.120 19.000 0.039 0.000 0.795 84 A HN 0.115 nan 8.150 nan 0.000 0.458 85 D N 0.047 120.499 120.400 0.086 0.000 2.349 85 D HA 0.236 4.876 4.640 0.000 0.000 0.215 85 D C 0.910 177.336 176.300 0.210 0.000 1.016 85 D CA 0.700 54.793 54.000 0.154 0.000 0.870 85 D CB -0.087 40.791 40.800 0.129 0.000 0.917 85 D HN 0.423 nan 8.370 nan 0.000 0.524 86 A N 0.617 123.516 122.820 0.131 0.000 2.498 86 A HA 0.518 4.838 4.320 0.000 0.000 0.239 86 A C 0.953 178.612 177.584 0.125 0.000 1.068 86 A CA 0.808 52.926 52.037 0.135 0.000 0.766 86 A CB 0.389 19.434 19.000 0.076 0.000 1.003 86 A HN 0.270 nan 8.150 nan 0.000 0.497 87 G N -0.054 108.836 108.800 0.151 0.000 2.369 87 G HA2 0.435 4.396 3.960 0.000 0.000 0.293 87 G HA3 0.435 4.396 3.960 0.000 0.000 0.293 87 G C -0.770 174.199 174.900 0.115 0.000 1.301 87 G CA -0.211 44.930 45.100 0.069 0.000 0.913 87 G HN 0.988 nan 8.290 nan 0.000 0.540 88 T N 0.783 115.346 114.554 0.014 0.000 2.771 88 T HA 0.620 4.970 4.350 0.000 0.000 0.281 88 T C -1.181 173.453 174.700 -0.111 0.000 0.982 88 T CA 0.057 62.156 62.100 -0.002 0.000 0.978 88 T CB 0.930 69.778 68.868 -0.035 0.000 0.930 88 T HN 0.384 nan 8.240 nan 0.000 0.447 89 Y N 1.975 122.201 120.300 -0.123 0.000 2.335 89 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 89 Y C -0.513 175.376 175.900 -0.018 0.000 0.977 89 Y CA -0.987 57.180 58.100 0.112 0.000 1.114 89 Y CB 1.179 39.775 38.460 0.228 0.000 1.182 89 Y HN 0.595 nan 8.280 nan 0.000 0.463 90 Y N 1.824 122.376 120.300 0.419 0.000 2.352 90 Y HA 0.431 4.982 4.550 0.000 0.000 0.339 90 Y C -0.161 175.673 175.900 -0.110 0.000 0.992 90 Y CA -0.984 57.213 58.100 0.162 0.000 1.100 90 Y CB 1.456 39.992 38.460 0.128 0.000 1.192 90 Y HN 0.562 nan 8.280 nan 0.000 0.458 91 c N 4.741 123.074 118.600 -0.445 0.000 2.307 91 c HA 0.822 5.393 4.570 0.000 0.000 0.340 91 c C -0.588 173.329 174.090 -0.288 0.000 1.275 91 c CA -0.416 55.352 56.329 -0.935 0.000 1.811 91 c CB -1.112 40.711 42.510 -1.145 0.000 2.372 91 c HN 0.638 nan 8.230 nan 0.000 0.531 92 V N 6.565 126.394 119.914 -0.141 0.000 2.483 92 V HA 0.393 4.513 4.120 0.000 0.000 0.297 92 V C -0.336 175.816 176.094 0.096 0.000 1.027 92 V CA -0.626 61.705 62.300 0.051 0.000 0.855 92 V CB 1.682 33.676 31.823 0.286 0.000 0.995 92 V HN 0.812 nan 8.190 nan 0.000 0.424 93 K N 4.606 125.024 120.400 0.031 0.000 2.276 93 K HA 0.510 4.830 4.320 0.000 0.000 0.285 93 K C -1.154 175.519 176.600 0.122 0.000 1.062 93 K CA 0.116 56.453 56.287 0.083 0.000 0.918 93 K CB 0.266 32.813 32.500 0.078 0.000 1.055 93 K HN 0.396 nan 8.250 nan 0.000 0.477 94 F N 2.816 122.768 119.950 0.003 0.000 2.397 94 F HA 0.419 4.946 4.527 0.000 0.000 0.331 94 F C 0.925 176.716 175.800 -0.014 0.000 1.090 94 F CA -0.855 57.163 58.000 0.029 0.000 1.065 94 F CB 1.405 40.415 39.000 0.016 0.000 1.184 94 F HN 0.358 nan 8.300 nan 0.000 0.499 95 R N 3.471 124.058 120.500 0.146 0.000 2.254 95 R HA 0.221 4.561 4.340 0.000 0.000 0.318 95 R C -0.366 175.977 176.300 0.071 0.000 1.031 95 R CA -0.722 55.387 56.100 0.015 0.000 0.905 95 R CB 0.836 31.115 30.300 -0.035 0.000 1.050 95 R HN 0.658 nan 8.270 nan 0.000 0.456 96 K N 2.633 123.048 120.400 0.025 0.000 2.451 96 K HA 0.195 4.515 4.320 0.000 0.000 0.280 96 K C -0.456 176.161 176.600 0.027 0.000 1.020 96 K CA 0.593 56.898 56.287 0.030 0.000 1.008 96 K CB 0.660 33.163 32.500 0.005 0.000 0.917 96 K HN 0.864 nan 8.250 nan 0.000 0.478 97 G N 0.883 109.707 108.800 0.039 0.000 2.490 97 G HA2 0.214 4.174 3.960 0.000 0.000 0.308 97 G HA3 0.214 4.174 3.960 0.000 0.000 0.308 97 G C -1.504 173.417 174.900 0.034 0.000 1.286 97 G CA -0.711 44.409 45.100 0.034 0.000 0.825 97 G HN 0.383 nan 8.290 nan 0.000 0.479 98 S N 2.360 118.078 115.700 0.030 0.000 2.080 98 S HA 0.521 4.991 4.470 0.000 0.000 0.162 98 S C -1.681 172.937 174.600 0.030 0.000 1.618 98 S CA -0.697 57.519 58.200 0.027 0.000 1.200 98 S CB 0.773 63.984 63.200 0.019 0.000 1.135 98 S HN 0.714 nan 8.310 nan 0.000 0.455 99 P HA 0.535 nan 4.420 nan 0.000 0.297 99 P C -1.024 176.324 177.300 0.079 0.000 1.307 99 P CA -0.612 62.522 63.100 0.055 0.000 0.773 99 P CB 0.584 32.322 31.700 0.064 0.000 1.265 100 D N 0.219 120.684 120.400 0.108 0.000 2.443 100 D HA 0.260 4.900 4.640 0.000 0.000 0.239 100 D C 0.293 176.743 176.300 0.249 0.000 1.136 100 D CA 0.565 54.673 54.000 0.179 0.000 0.879 100 D CB 0.354 41.282 40.800 0.214 0.000 1.195 100 D HN 0.448 nan 8.370 nan 0.000 0.443 101 T N -1.481 113.196 114.554 0.204 0.000 2.930 101 T HA 0.468 4.818 4.350 0.000 0.000 0.290 101 T C -0.028 174.597 174.700 -0.124 0.000 1.052 101 T CA -1.112 61.036 62.100 0.079 0.000 1.017 101 T CB 1.526 70.415 68.868 0.034 0.000 1.137 101 T HN 0.151 nan 8.240 nan 0.000 0.511 102 E N 0.670 120.635 120.200 -0.392 0.000 2.257 102 E HA 0.234 4.584 4.350 0.000 0.000 0.278 102 E C -0.467 176.002 176.600 -0.219 0.000 1.049 102 E CA -0.296 55.730 56.400 -0.624 0.000 0.876 102 E CB 0.731 30.041 29.700 -0.649 0.000 1.035 102 E HN 0.608 nan 8.360 nan 0.000 0.419 103 F N 3.468 123.246 119.950 -0.287 0.000 2.343 103 F HA 0.202 4.729 4.527 0.000 0.000 0.286 103 F C 0.211 175.926 175.800 -0.141 0.000 1.057 103 F CA 0.795 58.701 58.000 -0.156 0.000 1.365 103 F CB 0.684 39.627 39.000 -0.095 0.000 1.114 103 F HN 0.142 nan 8.300 nan 0.000 0.545 104 K N -0.126 120.202 120.400 -0.120 0.000 2.543 104 K HA 0.295 4.615 4.320 0.000 0.000 0.255 104 K C -1.401 175.133 176.600 -0.110 0.000 0.934 104 K CA -0.606 55.576 56.287 -0.174 0.000 0.810 104 K CB 2.152 34.578 32.500 -0.125 0.000 1.315 104 K HN -0.102 nan 8.250 nan 0.000 0.433 105 S N 0.928 116.561 115.700 -0.113 0.000 2.475 105 S HA 0.550 5.020 4.470 0.000 0.000 0.298 105 S C 0.211 174.808 174.600 -0.006 0.000 1.119 105 S CA -0.477 57.688 58.200 -0.058 0.000 1.085 105 S CB 1.007 64.153 63.200 -0.090 0.000 1.028 105 S HN 0.725 nan 8.310 nan 0.000 0.489 106 G N 2.027 110.838 108.800 0.018 0.000 2.716 106 G HA2 0.424 4.384 3.960 0.000 0.000 0.251 106 G HA3 0.424 4.384 3.960 0.000 0.000 0.251 106 G C 0.998 175.980 174.900 0.136 0.000 1.224 106 G CA -0.007 45.117 45.100 0.039 0.000 0.891 106 G HN 1.085 nan 8.290 nan 0.000 0.561 107 A N -0.962 121.916 122.820 0.096 0.000 2.169 107 A HA 0.545 4.865 4.320 0.000 0.000 0.212 107 A C 1.455 179.095 177.584 0.094 0.000 1.153 107 A CA 1.370 53.478 52.037 0.119 0.000 0.756 107 A CB -0.806 18.232 19.000 0.064 0.000 0.813 107 A HN 2.590 nan 8.150 nan 0.000 0.471 108 G N -1.977 106.781 108.800 -0.070 0.000 2.785 108 G HA2 0.098 4.059 3.960 0.000 0.000 0.686 108 G HA3 0.098 4.059 3.960 0.000 0.000 0.686 108 G C -0.509 174.287 174.900 -0.173 0.000 1.155 108 G CA -0.340 44.463 45.100 -0.495 0.000 0.760 108 G HN 0.631 nan 8.290 nan 0.000 0.624 109 T N 1.316 115.814 114.554 -0.094 0.000 2.841 109 T HA 0.533 4.883 4.350 0.000 0.000 0.285 109 T C -0.020 174.713 174.700 0.056 0.000 0.991 109 T CA -0.419 61.698 62.100 0.027 0.000 0.966 109 T CB 1.862 70.795 68.868 0.108 0.000 0.962 109 T HN 0.737 nan 8.240 nan 0.000 0.438 110 E N 3.224 123.449 120.200 0.042 0.000 2.089 110 E HA 0.354 4.704 4.350 0.000 0.000 0.284 110 E C -0.810 175.835 176.600 0.074 0.000 1.023 110 E CA -0.758 55.685 56.400 0.070 0.000 0.819 110 E CB 0.460 30.186 29.700 0.044 0.000 1.076 110 E HN 0.328 nan 8.360 nan 0.000 0.396 111 L N 4.112 125.412 121.223 0.128 0.000 2.290 111 L HA 0.351 4.691 4.340 0.000 0.000 0.284 111 L C -0.952 175.959 176.870 0.067 0.000 1.078 111 L CA 0.267 55.145 54.840 0.063 0.000 0.815 111 L CB 1.425 43.507 42.059 0.038 0.000 1.162 111 L HN 0.396 nan 8.230 nan 0.000 0.435 112 S N 3.391 119.107 115.700 0.027 0.000 2.532 112 S HA 0.780 5.250 4.470 0.000 0.000 0.301 112 S C -1.023 173.582 174.600 0.009 0.000 1.083 112 S CA -0.618 57.597 58.200 0.025 0.000 1.025 112 S CB 1.997 65.208 63.200 0.019 0.000 1.056 112 S HN 0.405 nan 8.310 nan 0.000 0.494 113 V N 3.342 123.263 119.914 0.013 0.000 2.407 113 V HA 0.419 4.539 4.120 0.000 0.000 0.291 113 V C -0.198 175.897 176.094 0.001 0.000 1.018 113 V CA -0.831 61.471 62.300 0.003 0.000 0.842 113 V CB 1.371 33.199 31.823 0.009 0.000 0.996 113 V HN 0.748 nan 8.190 nan 0.000 0.426 114 R N 3.301 123.798 120.500 -0.005 0.000 2.248 114 R HA 0.614 4.954 4.340 0.000 0.000 0.328 114 R C 0.374 176.671 176.300 -0.006 0.000 1.067 114 R CA -0.185 55.912 56.100 -0.005 0.000 0.924 114 R CB 1.115 31.411 30.300 -0.007 0.000 1.013 114 R HN 0.816 nan 8.270 nan 0.000 0.454 115 A N 3.403 126.220 122.820 -0.005 0.000 2.445 115 A HA 0.047 4.368 4.320 0.000 0.000 0.242 115 A C 0.200 177.778 177.584 -0.012 0.000 1.075 115 A CA -0.223 51.809 52.037 -0.008 0.000 0.777 115 A CB 0.289 19.284 19.000 -0.007 0.000 1.013 115 A HN 0.702 nan 8.150 nan 0.000 0.493 116 K N 2.309 122.700 120.400 -0.014 0.000 2.383 116 K HA 0.271 4.591 4.320 0.000 0.000 0.286 116 K C -2.161 174.425 176.600 -0.023 0.000 1.051 116 K CA -1.227 55.050 56.287 -0.017 0.000 0.974 116 K CB -0.007 32.483 32.500 -0.017 0.000 0.968 116 K HN 0.462 nan 8.250 nan 0.000 0.475 117 P HA -0.106 nan 4.420 nan 0.000 0.263 117 P C -0.511 176.758 177.300 -0.052 0.000 1.175 117 P CA 0.096 63.174 63.100 -0.037 0.000 0.761 117 P CB 0.689 32.371 31.700 -0.029 0.000 0.794 118 S N 1.477 117.132 115.700 -0.075 0.000 2.559 118 S HA 0.032 4.502 4.470 0.000 0.000 0.282 118 S C 1.206 175.736 174.600 -0.116 0.000 1.336 118 S CA 0.477 58.618 58.200 -0.099 0.000 1.037 118 S CB -0.051 63.071 63.200 -0.130 0.000 0.853 118 S HN 0.647 nan 8.310 nan 0.000 0.523 119 T N 1.901 116.397 114.554 -0.097 0.000 3.163 119 T HA 0.335 4.685 4.350 0.000 0.000 0.252 119 T C 0.246 174.900 174.700 -0.076 0.000 1.056 119 T CA -0.352 61.708 62.100 -0.068 0.000 0.947 119 T CB -0.272 68.584 68.868 -0.021 0.000 1.016 119 T HN 0.595 nan 8.240 nan 0.000 0.554 120 R N 0.873 121.263 120.500 -0.183 0.000 2.532 120 R HA 0.326 4.666 4.340 0.000 0.000 0.297 120 R C -0.854 175.289 176.300 -0.262 0.000 0.984 120 R CA -0.741 55.252 56.100 -0.178 0.000 0.884 120 R CB 1.110 31.179 30.300 -0.386 0.000 1.182 120 R HN 0.376 nan 8.270 nan 0.000 0.442 121 H N 3.388 122.544 119.070 0.143 0.000 2.579 121 H HA 0.140 4.696 4.556 0.000 0.000 0.289 121 H C -0.348 175.118 175.328 0.230 0.000 1.270 121 H CA -0.055 56.075 56.048 0.137 0.000 1.060 121 H CB -0.087 29.745 29.762 0.118 0.000 1.554 121 H HN 0.741 nan 8.280 nan 0.000 0.515 122 H N -3.268 115.857 119.070 0.093 0.000 2.917 122 H HA 0.233 4.790 4.556 -0.000 0.000 0.299 122 H C -0.882 174.512 175.328 0.111 0.000 1.418 122 H CA -0.921 55.185 56.048 0.096 0.000 1.138 122 H CB 1.214 31.026 29.762 0.083 0.000 1.830 122 H HN 0.182 nan 8.280 nan 0.000 0.514 123 H N 0.000 119.096 119.070 0.043 0.000 2.539 123 H HA 0.000 4.556 4.556 0.000 0.000 0.296 123 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 123 H CB 0.000 29.779 29.762 0.028 0.000 1.292 123 H HN 0.000 nan 8.280 nan 0.000 0.496