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 3ogy_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 R N 1.290 121.811 120.500 0.036 0.000 2.488 3 R HA 0.099 4.439 4.340 -0.000 0.000 0.306 3 R C 0.720 177.047 176.300 0.045 0.000 1.271 3 R CA -0.223 55.901 56.100 0.041 0.000 1.022 3 R CB -0.280 30.040 30.300 0.033 0.000 1.054 3 R HN 0.579 nan 8.270 nan 0.000 0.500 4 I N 1.366 121.969 120.570 0.056 0.000 2.141 4 I HA -0.156 4.014 4.170 -0.000 0.000 0.236 4 I C 1.678 177.836 176.117 0.068 0.000 1.071 4 I CA 1.317 62.655 61.300 0.062 0.000 1.345 4 I CB -1.322 36.722 38.000 0.073 0.000 1.066 4 I HN 0.497 nan 8.210 nan 0.000 0.406 5 A N 0.346 123.213 122.820 0.078 0.000 3.516 5 A HA 0.586 4.906 4.320 -0.000 0.000 0.164 5 A C 1.811 179.432 177.584 0.062 0.000 1.887 5 A CA 0.357 52.443 52.037 0.082 0.000 0.978 5 A CB -1.239 17.824 19.000 0.105 0.000 1.863 5 A HN 0.306 nan 8.150 nan 0.000 0.697 6 G N -1.285 107.551 108.800 0.060 0.000 2.705 6 G HA2 0.158 4.118 3.960 -0.000 0.000 0.214 6 G HA3 0.158 4.118 3.960 -0.000 0.000 0.214 6 G C 0.270 175.192 174.900 0.036 0.000 1.321 6 G CA 1.607 46.732 45.100 0.041 0.000 0.826 6 G HN 0.947 nan 8.290 nan 0.000 0.595 7 V N 1.298 121.233 119.914 0.035 0.000 2.572 7 V HA 0.396 4.516 4.120 -0.000 0.000 0.274 7 V C -0.939 175.178 176.094 0.039 0.000 1.075 7 V CA -0.235 62.083 62.300 0.030 0.000 1.237 7 V CB 0.262 32.095 31.823 0.016 0.000 1.517 7 V HN 0.418 nan 8.190 nan 0.000 0.616 8 E N 1.884 122.117 120.200 0.055 0.000 2.281 8 E HA 0.574 4.924 4.350 -0.000 0.000 0.266 8 E C -1.521 175.127 176.600 0.080 0.000 0.893 8 E CA -0.661 55.782 56.400 0.072 0.000 0.798 8 E CB 2.833 32.590 29.700 0.095 0.000 1.245 8 E HN 0.302 nan 8.360 nan 0.000 0.410 9 I N 4.280 124.898 120.570 0.080 0.000 2.420 9 I HA 0.263 4.433 4.170 -0.000 0.000 0.282 9 I C -2.260 173.926 176.117 0.115 0.000 1.019 9 I CA -1.850 59.498 61.300 0.081 0.000 1.130 9 I CB 1.210 39.245 38.000 0.057 0.000 1.262 9 I HN 0.252 nan 8.210 nan 0.000 0.454 10 P HA 0.504 nan 4.420 nan 0.000 0.297 10 P C -0.745 176.618 177.300 0.106 0.000 1.342 10 P CA -0.626 62.580 63.100 0.178 0.000 0.801 10 P CB 1.156 32.926 31.700 0.116 0.000 0.920 11 R N 2.399 122.969 120.500 0.116 0.000 2.832 11 R HA 0.329 4.669 4.340 -0.000 0.000 0.271 11 R C 0.493 176.832 176.300 0.065 0.000 0.996 11 R CA -0.797 55.347 56.100 0.073 0.000 0.977 11 R CB 0.920 31.257 30.300 0.062 0.000 1.168 11 R HN 0.347 nan 8.270 nan 0.000 0.482 12 N N 0.243 118.968 118.700 0.042 0.000 2.758 12 N HA -0.218 4.522 4.740 -0.000 0.000 0.245 12 N C -1.068 174.460 175.510 0.030 0.000 1.059 12 N CA 1.552 54.623 53.050 0.034 0.000 0.900 12 N CB -0.699 37.810 38.487 0.036 0.000 1.145 12 N HN 0.513 nan 8.380 nan 0.000 0.590 13 K N 1.040 121.456 120.400 0.027 0.000 2.316 13 K HA 0.341 4.661 4.320 -0.000 0.000 0.251 13 K C 0.046 176.634 176.600 -0.020 0.000 0.934 13 K CA -0.836 55.455 56.287 0.007 0.000 0.802 13 K CB 1.995 34.501 32.500 0.009 0.000 1.171 13 K HN 0.156 nan 8.250 nan 0.000 0.426 14 R N 0.757 121.244 120.500 -0.022 0.000 2.619 14 R HA -0.053 4.287 4.340 -0.000 0.000 0.268 14 R C 1.130 177.403 176.300 -0.045 0.000 0.990 14 R CA -0.144 55.941 56.100 -0.025 0.000 1.092 14 R CB -0.319 29.969 30.300 -0.020 0.000 0.935 14 R HN 0.537 nan 8.270 nan 0.000 0.415 15 V N -0.774 119.121 119.914 -0.031 0.000 2.720 15 V HA -0.226 3.894 4.120 -0.000 0.000 0.256 15 V C 1.636 177.706 176.094 -0.040 0.000 1.082 15 V CA 1.807 64.088 62.300 -0.032 0.000 1.101 15 V CB -0.828 30.991 31.823 -0.007 0.000 0.693 15 V HN 0.948 nan 8.190 nan 0.000 0.479 16 D N 1.065 121.443 120.400 -0.036 0.000 2.263 16 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 16 D C 1.687 177.949 176.300 -0.064 0.000 0.971 16 D CA 1.767 55.747 54.000 -0.033 0.000 0.867 16 D CB -0.091 40.694 40.800 -0.024 0.000 0.929 16 D HN 0.537 nan 8.370 nan 0.000 0.492 17 V N -0.234 119.614 119.914 -0.110 0.000 3.539 17 V HA 0.279 4.399 4.120 -0.000 0.000 0.262 17 V C 2.506 178.378 176.094 -0.371 0.000 1.381 17 V CA 0.362 62.547 62.300 -0.191 0.000 1.060 17 V CB 0.357 32.082 31.823 -0.164 0.000 0.842 17 V HN 0.266 nan 8.190 nan 0.000 0.445 18 A N 0.973 123.616 122.820 -0.295 0.000 1.883 18 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 18 A C 2.080 179.510 177.584 -0.256 0.000 1.186 18 A CA 1.650 53.486 52.037 -0.335 0.000 0.624 18 A CB -0.546 18.378 19.000 -0.127 0.000 0.822 18 A HN 0.344 nan 8.150 nan 0.000 0.444 19 L N 0.311 121.464 121.223 -0.118 0.000 2.189 19 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 19 L C 2.604 179.448 176.870 -0.045 0.000 1.097 19 L CA 2.366 57.188 54.840 -0.030 0.000 0.764 19 L CB -2.113 39.960 42.059 0.023 0.000 0.900 19 L HN 0.432 nan 8.230 nan 0.000 0.436 20 T N -1.176 113.295 114.554 -0.138 0.000 2.699 20 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 20 T C 1.664 176.395 174.700 0.052 0.000 1.036 20 T CA 1.303 63.349 62.100 -0.091 0.000 1.147 20 T CB -0.485 68.293 68.868 -0.151 0.000 0.862 20 T HN 0.390 nan 8.240 nan 0.000 0.446 21 Y N 0.859 121.173 120.300 0.022 0.000 2.680 21 Y HA 0.145 4.695 4.550 -0.000 0.000 0.303 21 Y C 0.915 176.842 175.900 0.046 0.000 1.166 21 Y CA -0.640 57.478 58.100 0.030 0.000 1.344 21 Y CB -0.671 37.808 38.460 0.031 0.000 1.002 21 Y HN 0.242 nan 8.280 nan 0.000 0.537 22 I N -0.931 119.744 120.570 0.176 0.000 2.577 22 I HA 0.032 4.202 4.170 -0.000 0.000 0.300 22 I C -0.426 175.770 176.117 0.132 0.000 0.990 22 I CA -1.003 60.386 61.300 0.149 0.000 1.283 22 I CB 0.729 38.802 38.000 0.121 0.000 1.411 22 I HN -0.091 nan 8.210 nan 0.000 0.515 23 Y N 3.149 123.469 120.300 0.032 0.000 2.452 23 Y HA 0.458 5.008 4.550 0.000 0.000 0.348 23 Y C 0.872 176.756 175.900 -0.027 0.000 0.985 23 Y CA 0.642 58.743 58.100 0.003 0.000 1.214 23 Y CB 0.451 38.915 38.460 0.006 0.000 1.136 23 Y HN 0.778 nan 8.280 nan 0.000 0.523 24 G N 4.676 113.305 108.800 -0.285 0.000 2.192 24 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.193 24 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.193 24 G C -0.719 173.981 174.900 -0.333 0.000 0.999 24 G CA -0.106 44.822 45.100 -0.287 0.000 0.659 24 G HN 0.503 nan 8.290 nan 0.000 0.503 25 I N 1.676 122.125 120.570 -0.201 0.000 2.439 25 I HA 0.683 4.853 4.170 -0.000 0.000 0.285 25 I C 0.952 176.998 176.117 -0.117 0.000 1.021 25 I CA 0.199 61.406 61.300 -0.156 0.000 1.091 25 I CB 1.523 39.514 38.000 -0.016 0.000 1.242 25 I HN 0.193 nan 8.210 nan 0.000 0.439 26 G N 3.589 112.308 108.800 -0.135 0.000 3.392 26 G HA2 0.255 4.215 3.960 -0.000 0.000 0.188 26 G HA3 0.255 4.215 3.960 -0.000 0.000 0.188 26 G C 0.414 175.276 174.900 -0.063 0.000 1.485 26 G CA -0.127 44.916 45.100 -0.094 0.000 0.943 26 G HN 0.383 nan 8.290 nan 0.000 0.627 27 K N -0.346 120.021 120.400 -0.054 0.000 2.358 27 K HA 0.532 4.852 4.320 -0.000 0.000 0.200 27 K C 1.480 178.065 176.600 -0.025 0.000 1.030 27 K CA 0.905 57.171 56.287 -0.035 0.000 1.097 27 K CB 0.432 32.915 32.500 -0.029 0.000 0.862 27 K HN 0.311 nan 8.250 nan 0.000 0.534 28 A N 0.145 122.942 122.820 -0.038 0.000 1.983 28 A HA 0.163 4.483 4.320 -0.000 0.000 0.207 28 A C 1.637 179.225 177.584 0.007 0.000 1.412 28 A CA 0.087 52.111 52.037 -0.021 0.000 0.750 28 A CB -0.095 18.879 19.000 -0.043 0.000 1.047 28 A HN 0.181 nan 8.150 nan 0.000 0.504 29 R N 0.342 120.815 120.500 -0.046 0.000 2.341 29 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 29 R C 1.841 178.247 176.300 0.177 0.000 1.082 29 R CA 0.749 56.864 56.100 0.024 0.000 1.017 29 R CB -0.250 29.806 30.300 -0.407 0.000 0.860 29 R HN 0.506 nan 8.270 nan 0.000 0.473 30 A N 0.818 123.687 122.820 0.082 0.000 2.030 30 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 30 A C 1.641 179.274 177.584 0.081 0.000 1.164 30 A CA 0.787 52.874 52.037 0.083 0.000 0.697 30 A CB 0.208 19.220 19.000 0.019 0.000 0.827 30 A HN 0.116 nan 8.150 nan 0.000 0.457 31 K N -0.621 119.821 120.400 0.070 0.000 2.358 31 K HA 0.097 4.417 4.320 -0.000 0.000 0.197 31 K C 1.323 177.972 176.600 0.081 0.000 1.025 31 K CA 0.106 56.427 56.287 0.056 0.000 1.104 31 K CB 0.432 32.950 32.500 0.030 0.000 0.855 31 K HN 0.371 nan 8.250 nan 0.000 0.531 32 E N 0.710 120.997 120.200 0.145 0.000 2.478 32 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 32 E C 0.157 176.906 176.600 0.247 0.000 1.045 32 E CA 0.206 56.729 56.400 0.205 0.000 0.868 32 E CB 0.447 30.327 29.700 0.299 0.000 0.885 32 E HN 0.187 nan 8.360 nan 0.000 0.505 33 A N 0.870 123.826 122.820 0.226 0.000 2.827 33 A HA 0.360 4.680 4.320 -0.000 0.000 0.300 33 A C 0.779 178.379 177.584 0.026 0.000 1.237 33 A CA -0.310 51.831 52.037 0.173 0.000 0.964 33 A CB -0.052 19.133 19.000 0.310 0.000 1.143 33 A HN 0.218 nan 8.150 nan 0.000 0.554 34 L N -1.354 119.861 121.223 -0.013 0.000 3.327 34 L HA 0.180 4.520 4.340 -0.000 0.000 0.299 34 L C 1.638 178.470 176.870 -0.063 0.000 1.201 34 L CA 0.576 55.395 54.840 -0.034 0.000 1.059 34 L CB 0.443 42.499 42.059 -0.005 0.000 1.488 34 L HN 0.616 nan 8.230 nan 0.000 0.609 35 E N -0.632 119.521 120.200 -0.077 0.000 2.526 35 E HA 0.115 4.465 4.350 -0.000 0.000 0.208 35 E C 0.738 177.241 176.600 -0.161 0.000 0.997 35 E CA -0.097 56.252 56.400 -0.086 0.000 0.961 35 E CB 0.537 30.212 29.700 -0.041 0.000 1.030 35 E HN 0.056 nan 8.360 nan 0.000 0.483 36 K N 0.818 121.037 120.400 -0.303 0.000 2.533 36 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 36 K C 0.809 176.967 176.600 -0.736 0.000 1.096 36 K CA 0.742 56.688 56.287 -0.567 0.000 1.056 36 K CB 1.693 33.696 32.500 -0.828 0.000 0.890 36 K HN 0.252 nan 8.250 nan 0.000 0.552 37 T N -4.298 110.009 114.554 -0.412 0.000 3.046 37 T HA 0.139 4.489 4.350 -0.000 0.000 0.270 37 T C 0.948 175.566 174.700 -0.136 0.000 0.920 37 T CA 0.532 62.482 62.100 -0.251 0.000 0.874 37 T CB 0.496 69.272 68.868 -0.154 0.000 1.214 37 T HN 0.154 nan 8.240 nan 0.000 0.536 38 G N 2.024 110.750 108.800 -0.125 0.000 2.363 38 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.286 38 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.286 38 G C -0.301 174.568 174.900 -0.051 0.000 0.975 38 G CA 0.407 45.460 45.100 -0.078 0.000 1.309 38 G HN 0.817 nan 8.290 nan 0.000 0.491 39 I N -0.135 120.411 120.570 -0.040 0.000 2.607 39 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 39 I C -0.016 176.091 176.117 -0.017 0.000 1.129 39 I CA -1.315 59.971 61.300 -0.024 0.000 1.042 39 I CB 2.003 39.992 38.000 -0.018 0.000 1.242 39 I HN 0.186 nan 8.210 nan 0.000 0.421 40 N N 6.841 125.533 118.700 -0.014 0.000 2.447 40 N HA 0.123 4.863 4.740 -0.000 0.000 0.263 40 N C -1.867 173.638 175.510 -0.008 0.000 1.226 40 N CA -1.092 51.951 53.050 -0.011 0.000 0.906 40 N CB 0.898 39.379 38.487 -0.009 0.000 1.060 40 N HN 0.300 nan 8.380 nan 0.000 0.468 41 P HA 0.144 nan 4.420 nan 0.000 0.249 41 P C 0.328 177.622 177.300 -0.009 0.000 1.229 41 P CA 0.233 63.329 63.100 -0.008 0.000 0.788 41 P CB 0.275 31.971 31.700 -0.007 0.000 1.072 42 A N 0.065 122.881 122.820 -0.007 0.000 1.872 42 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 42 A C 1.468 179.048 177.584 -0.005 0.000 1.187 42 A CA 1.588 53.621 52.037 -0.006 0.000 0.614 42 A CB -1.723 17.274 19.000 -0.005 0.000 0.826 42 A HN 0.332 nan 8.150 nan 0.000 0.442 43 T N -1.359 113.192 114.554 -0.004 0.000 2.701 43 T HA 0.408 4.758 4.350 -0.000 0.000 0.303 43 T C 0.286 174.985 174.700 -0.002 0.000 1.030 43 T CA -0.576 61.523 62.100 -0.002 0.000 1.010 43 T CB 0.385 69.252 68.868 -0.002 0.000 1.007 43 T HN 0.302 nan 8.240 nan 0.000 0.532 44 R N 0.478 120.978 120.500 0.001 0.000 2.596 44 R HA 0.441 4.781 4.340 -0.000 0.000 0.267 44 R C 1.547 177.850 176.300 0.005 0.000 1.026 44 R CA -0.880 55.221 56.100 0.002 0.000 1.087 44 R CB 0.718 31.022 30.300 0.007 0.000 1.132 44 R HN 0.541 nan 8.270 nan 0.000 0.531 45 V N 1.925 121.843 119.914 0.007 0.000 2.759 45 V HA -0.257 3.863 4.120 -0.000 0.000 0.256 45 V C 2.215 178.318 176.094 0.015 0.000 1.080 45 V CA 2.002 64.309 62.300 0.013 0.000 1.101 45 V CB -0.812 31.022 31.823 0.018 0.000 0.698 45 V HN 0.721 nan 8.190 nan 0.000 0.477 46 K N 2.388 122.797 120.400 0.015 0.000 2.001 46 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 46 K C 0.129 176.736 176.600 0.012 0.000 1.048 46 K CA 1.643 57.939 56.287 0.015 0.000 0.932 46 K CB -0.424 32.085 32.500 0.015 0.000 0.715 46 K HN 0.580 nan 8.250 nan 0.000 0.437 47 D N 2.083 122.488 120.400 0.009 0.000 2.427 47 D HA 0.417 5.057 4.640 -0.000 0.000 0.226 47 D C -0.264 176.039 176.300 0.005 0.000 1.076 47 D CA -0.595 53.409 54.000 0.007 0.000 0.849 47 D CB 1.142 41.945 40.800 0.006 0.000 1.052 47 D HN 0.482 nan 8.370 nan 0.000 0.515 48 L N -1.891 119.336 121.223 0.006 0.000 2.724 48 L HA 0.597 4.937 4.340 -0.000 0.000 0.258 48 L C -0.973 175.900 176.870 0.004 0.000 0.967 48 L CA -1.032 53.810 54.840 0.004 0.000 0.891 48 L CB 1.745 43.808 42.059 0.006 0.000 1.456 48 L HN 0.058 nan 8.230 nan 0.000 0.416 49 T N 1.369 115.924 114.554 0.002 0.000 2.946 49 T HA 0.062 4.412 4.350 -0.000 0.000 0.311 49 T C 0.996 175.698 174.700 0.004 0.000 1.063 49 T CA -0.083 62.018 62.100 0.002 0.000 1.139 49 T CB 0.676 69.544 68.868 -0.001 0.000 0.994 49 T HN 0.697 nan 8.240 nan 0.000 0.547 50 E N 1.565 121.768 120.200 0.004 0.000 2.347 50 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 50 E C 1.932 178.535 176.600 0.005 0.000 1.008 50 E CA 0.632 57.035 56.400 0.005 0.000 0.852 50 E CB -0.309 29.394 29.700 0.005 0.000 0.783 50 E HN 0.731 nan 8.360 nan 0.000 0.505 51 A N 0.625 123.447 122.820 0.002 0.000 2.220 51 A HA 0.044 4.364 4.320 -0.000 0.000 0.211 51 A C 1.816 179.401 177.584 0.000 0.000 1.176 51 A CA 0.120 52.157 52.037 0.001 0.000 0.834 51 A CB 0.080 19.079 19.000 -0.002 0.000 0.868 51 A HN 0.067 nan 8.150 nan 0.000 0.488 52 E N -0.334 119.866 120.200 0.001 0.000 2.318 52 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 52 E C 1.323 177.927 176.600 0.008 0.000 0.998 52 E CA 0.592 56.992 56.400 0.000 0.000 0.859 52 E CB 0.196 29.895 29.700 -0.002 0.000 0.812 52 E HN 0.389 nan 8.360 nan 0.000 0.492 53 V N 0.616 120.537 119.914 0.011 0.000 3.217 53 V HA -0.111 4.009 4.120 -0.000 0.000 0.264 53 V C 1.857 177.963 176.094 0.020 0.000 1.135 53 V CA 0.845 63.156 62.300 0.018 0.000 1.142 53 V CB 0.224 32.057 31.823 0.017 0.000 0.754 53 V HN 0.112 nan 8.190 nan 0.000 0.484 54 V N -0.340 119.583 119.914 0.014 0.000 2.949 54 V HA 0.064 4.184 4.120 -0.000 0.000 0.245 54 V C 2.264 178.368 176.094 0.017 0.000 1.086 54 V CA 1.005 63.313 62.300 0.014 0.000 1.097 54 V CB -0.382 31.446 31.823 0.009 0.000 0.762 54 V HN 0.398 nan 8.190 nan 0.000 0.470 55 R N -0.139 120.368 120.500 0.011 0.000 2.323 55 R HA 0.083 4.423 4.340 -0.000 0.000 0.198 55 R C 1.857 178.169 176.300 0.021 0.000 0.988 55 R CA 0.440 56.545 56.100 0.008 0.000 1.041 55 R CB 0.103 30.396 30.300 -0.012 0.000 0.926 55 R HN 0.343 nan 8.270 nan 0.000 0.476 56 L N 0.134 121.376 121.223 0.032 0.000 2.269 56 L HA 0.076 4.416 4.340 -0.000 0.000 0.200 56 L C 2.180 179.093 176.870 0.072 0.000 1.069 56 L CA 1.324 56.197 54.840 0.055 0.000 0.804 56 L CB -0.633 41.451 42.059 0.043 0.000 0.987 56 L HN 0.168 nan 8.230 nan 0.000 0.468 57 R N -0.096 120.433 120.500 0.048 0.000 2.073 57 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 57 R C 1.884 178.193 176.300 0.015 0.000 1.120 57 R CA 1.105 57.227 56.100 0.038 0.000 0.967 57 R CB -0.059 30.260 30.300 0.031 0.000 0.862 57 R HN 0.286 nan 8.270 nan 0.000 0.436 58 E N 0.245 120.456 120.200 0.018 0.000 2.048 58 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 58 E C 1.747 178.328 176.600 -0.032 0.000 1.021 58 E CA 1.679 58.079 56.400 -0.000 0.000 0.825 58 E CB -0.579 29.131 29.700 0.018 0.000 0.756 58 E HN 0.465 nan 8.360 nan 0.000 0.454 59 Y N 0.799 121.024 120.300 -0.126 0.000 2.509 59 Y HA -0.119 4.431 4.550 -0.000 0.000 0.293 59 Y C 2.046 177.735 175.900 -0.353 0.000 1.133 59 Y CA 0.651 58.624 58.100 -0.211 0.000 1.283 59 Y CB 0.229 38.584 38.460 -0.175 0.000 1.001 59 Y HN -0.180 nan 8.280 nan 0.000 0.555 60 V N -0.254 119.518 119.914 -0.235 0.000 2.599 60 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 60 V C 2.047 177.981 176.094 -0.267 0.000 1.046 60 V CA 1.890 64.032 62.300 -0.262 0.000 1.065 60 V CB -0.072 31.809 31.823 0.095 0.000 0.703 60 V HN 0.357 nan 8.190 nan 0.000 0.464 61 E N 0.039 120.153 120.200 -0.142 0.000 2.340 61 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 61 E C 1.891 178.416 176.600 -0.126 0.000 0.996 61 E CA 0.675 57.043 56.400 -0.053 0.000 0.869 61 E CB 0.169 29.872 29.700 0.006 0.000 0.835 61 E HN 0.628 nan 8.360 nan 0.000 0.493 62 N N -0.792 117.772 118.700 -0.226 0.000 2.305 62 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 62 N C 1.592 176.914 175.510 -0.312 0.000 1.019 62 N CA 1.569 54.495 53.050 -0.207 0.000 0.869 62 N CB 0.097 38.488 38.487 -0.160 0.000 1.000 62 N HN -0.061 nan 8.380 nan 0.000 0.431 63 T N -0.034 114.150 114.554 -0.618 0.000 2.652 63 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 63 T C 0.271 174.730 174.700 -0.402 0.000 1.039 63 T CA 2.005 63.664 62.100 -0.735 0.000 1.153 63 T CB -0.214 67.749 68.868 -1.509 0.000 0.863 63 T HN 0.469 nan 8.240 nan 0.000 0.428 64 W N 1.467 122.670 121.300 -0.161 0.000 3.583 64 W HA 0.677 5.337 4.660 -0.000 0.000 0.376 64 W C -0.919 175.566 176.519 -0.055 0.000 1.282 64 W CA -1.479 55.812 57.345 -0.090 0.000 0.959 64 W CB 0.252 29.665 29.460 -0.078 0.000 1.968 64 W HN -0.130 nan 8.180 nan 0.000 0.640 65 K N 0.572 121.185 120.400 0.355 0.000 2.413 65 K HA 0.622 4.942 4.320 -0.000 0.000 0.257 65 K C -0.959 175.757 176.600 0.195 0.000 0.946 65 K CA -0.573 55.845 56.287 0.219 0.000 0.823 65 K CB 1.722 34.296 32.500 0.124 0.000 1.109 65 K HN 0.426 nan 8.250 nan 0.000 0.427 66 L N 0.509 121.855 121.223 0.205 0.000 2.664 66 L HA 0.396 4.736 4.340 -0.000 0.000 0.166 66 L C 0.571 177.567 176.870 0.209 0.000 1.824 66 L CA -0.493 54.450 54.840 0.172 0.000 3.021 66 L CB -0.904 41.272 42.059 0.195 0.000 2.992 66 L HN 0.792 nan 8.230 nan 0.000 0.755 67 E N 0.205 120.540 120.200 0.225 0.000 2.492 67 E HA 0.312 4.662 4.350 -0.000 0.000 0.266 67 E C 0.738 177.357 176.600 0.032 0.000 1.047 67 E CA 0.954 57.449 56.400 0.158 0.000 0.968 67 E CB -0.228 29.530 29.700 0.097 0.000 0.960 67 E HN 0.765 nan 8.360 nan 0.000 0.452 68 G N 2.263 110.996 108.800 -0.110 0.000 2.614 68 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.303 68 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.303 68 G C 0.123 175.012 174.900 -0.019 0.000 1.270 68 G CA 0.807 45.855 45.100 -0.086 0.000 0.988 68 G HN 0.955 nan 8.290 nan 0.000 0.551 69 E N -2.886 117.311 120.200 -0.005 0.000 2.310 69 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 69 E C 1.193 177.799 176.600 0.010 0.000 1.309 69 E CA -0.129 56.279 56.400 0.015 0.000 0.900 69 E CB -0.263 29.445 29.700 0.014 0.000 1.496 69 E HN 1.286 nan 8.360 nan 0.000 0.433 70 L N 0.775 122.046 121.223 0.080 0.000 3.162 70 L HA -0.430 3.910 4.340 -0.000 0.000 0.211 70 L C 2.325 179.280 176.870 0.141 0.000 3.810 70 L CA 3.004 57.922 54.840 0.130 0.000 0.609 70 L CB -0.693 41.489 42.059 0.206 0.000 2.910 70 L HN 0.808 nan 8.230 nan 0.000 0.389 71 R N -0.251 120.302 120.500 0.089 0.000 2.170 71 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 71 R C 1.794 178.049 176.300 -0.074 0.000 1.145 71 R CA 1.913 57.927 56.100 -0.143 0.000 0.984 71 R CB -0.303 29.672 30.300 -0.542 0.000 0.869 71 R HN 0.635 nan 8.270 nan 0.000 0.455 72 A N -0.494 122.306 122.820 -0.034 0.000 2.044 72 A HA 0.037 4.357 4.320 -0.000 0.000 0.213 72 A C 1.964 179.546 177.584 -0.004 0.000 1.169 72 A CA 0.680 52.702 52.037 -0.025 0.000 0.724 72 A CB -0.292 18.694 19.000 -0.024 0.000 0.840 72 A HN 0.502 nan 8.150 nan 0.000 0.463 73 E N 0.244 120.452 120.200 0.014 0.000 2.107 73 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 73 E C 1.591 178.200 176.600 0.015 0.000 0.982 73 E CA 1.260 57.669 56.400 0.015 0.000 0.809 73 E CB -0.014 29.701 29.700 0.025 0.000 0.756 73 E HN 0.277 nan 8.360 nan 0.000 0.459 74 V N 1.235 121.171 119.914 0.036 0.000 2.688 74 V HA -0.241 3.879 4.120 -0.000 0.000 0.256 74 V C 2.300 178.402 176.094 0.013 0.000 1.084 74 V CA 1.669 63.992 62.300 0.039 0.000 1.103 74 V CB -0.539 31.339 31.823 0.092 0.000 0.688 74 V HN 0.387 nan 8.190 nan 0.000 0.480 75 A N -0.302 122.520 122.820 0.004 0.000 1.975 75 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 75 A C 2.373 179.942 177.584 -0.026 0.000 1.170 75 A CA 1.395 53.425 52.037 -0.012 0.000 0.656 75 A CB -0.449 18.543 19.000 -0.014 0.000 0.821 75 A HN 0.514 nan 8.150 nan 0.000 0.449 76 A N 0.455 123.263 122.820 -0.020 0.000 1.929 76 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 76 A C 1.790 179.353 177.584 -0.034 0.000 1.176 76 A CA 1.395 53.418 52.037 -0.024 0.000 0.628 76 A CB -0.538 18.454 19.000 -0.014 0.000 0.816 76 A HN 0.508 nan 8.150 nan 0.000 0.444 77 N N 0.152 118.832 118.700 -0.034 0.000 2.364 77 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 77 N C 1.475 176.933 175.510 -0.087 0.000 1.022 77 N CA 1.342 54.365 53.050 -0.046 0.000 0.883 77 N CB -0.247 38.221 38.487 -0.033 0.000 0.965 77 N HN 0.612 nan 8.380 nan 0.000 0.438 78 I N 0.648 121.151 120.570 -0.112 0.000 2.867 78 I HA -0.070 4.100 4.170 -0.000 0.000 0.265 78 I C 1.804 177.834 176.117 -0.145 0.000 1.162 78 I CA 0.439 61.616 61.300 -0.204 0.000 1.471 78 I CB -0.021 37.833 38.000 -0.243 0.000 1.123 78 I HN -0.058 nan 8.210 nan 0.000 0.440 79 K N 1.048 121.398 120.400 -0.083 0.000 2.152 79 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 79 K C 2.223 178.793 176.600 -0.050 0.000 1.048 79 K CA 1.170 57.425 56.287 -0.055 0.000 0.933 79 K CB -0.227 32.252 32.500 -0.035 0.000 0.721 79 K HN 0.210 nan 8.250 nan 0.000 0.447 80 R N 1.281 121.750 120.500 -0.052 0.000 2.189 80 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 80 R C 1.752 178.025 176.300 -0.044 0.000 1.074 80 R CA 0.747 56.824 56.100 -0.039 0.000 0.991 80 R CB -0.029 30.251 30.300 -0.033 0.000 0.883 80 R HN 0.167 nan 8.270 nan 0.000 0.457 81 L N 0.682 121.862 121.223 -0.072 0.000 2.478 81 L HA 0.006 4.346 4.340 -0.000 0.000 0.223 81 L C 2.391 179.231 176.870 -0.050 0.000 1.140 81 L CA 0.192 54.990 54.840 -0.071 0.000 0.842 81 L CB -0.186 41.792 42.059 -0.136 0.000 0.953 81 L HN 0.264 nan 8.230 nan 0.000 0.452 82 M N 0.763 120.334 119.600 -0.048 0.000 2.659 82 M HA -0.055 4.425 4.480 -0.000 0.000 0.243 82 M C 1.225 177.517 176.300 -0.015 0.000 1.111 82 M CA 0.753 56.037 55.300 -0.027 0.000 1.070 82 M CB -0.650 31.935 32.600 -0.026 0.000 1.525 82 M HN 0.319 nan 8.290 nan 0.000 0.517 83 D N 2.146 122.537 120.400 -0.015 0.000 1.986 83 D HA -0.271 4.369 4.640 -0.000 0.000 0.282 83 D C 1.459 177.758 176.300 -0.001 0.000 1.436 83 D CA 1.460 55.455 54.000 -0.007 0.000 1.179 83 D CB -0.690 40.107 40.800 -0.006 0.000 2.132 83 D HN 0.357 nan 8.370 nan 0.000 0.682 84 I N -0.310 120.263 120.570 0.004 0.000 3.578 84 I HA 0.198 4.368 4.170 -0.000 0.000 0.295 84 I C 1.452 177.577 176.117 0.014 0.000 1.280 84 I CA 0.931 62.236 61.300 0.009 0.000 1.347 84 I CB -0.714 37.293 38.000 0.011 0.000 1.051 84 I HN 0.710 nan 8.210 nan 0.000 0.460 85 G N 2.300 111.108 108.800 0.013 0.000 2.754 85 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 85 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 85 G C 0.347 175.269 174.900 0.037 0.000 1.121 85 G CA -0.220 44.890 45.100 0.018 0.000 0.954 85 G HN 0.480 nan 8.290 nan 0.000 0.511 86 C N -0.304 119.019 119.300 0.038 0.000 2.741 86 C HA 0.460 4.920 4.460 -0.000 0.000 0.403 86 C C 1.897 176.947 174.990 0.100 0.000 1.282 86 C CA 0.290 59.351 59.018 0.071 0.000 2.053 86 C CB 0.032 27.807 27.740 0.058 0.000 2.731 86 C HN 1.001 nan 8.230 nan 0.000 0.680 87 Y N 1.887 122.203 120.300 0.026 0.000 2.128 87 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 87 Y C 2.811 178.746 175.900 0.058 0.000 1.154 87 Y CA 2.550 60.670 58.100 0.034 0.000 1.149 87 Y CB -0.417 38.058 38.460 0.024 0.000 0.976 87 Y HN 0.826 nan 8.280 nan 0.000 0.505 88 R N -0.044 120.502 120.500 0.077 0.000 2.280 88 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 88 R C 2.108 178.457 176.300 0.083 0.000 1.043 88 R CA 0.841 56.969 56.100 0.046 0.000 1.006 88 R CB -0.523 29.856 30.300 0.131 0.000 0.885 88 R HN 0.553 nan 8.270 nan 0.000 0.467 89 G N 0.756 109.568 108.800 0.021 0.000 2.411 89 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.213 89 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.213 89 G C 0.800 175.709 174.900 0.016 0.000 1.166 89 G CA -0.144 44.952 45.100 -0.007 0.000 0.802 89 G HN 0.089 nan 8.290 nan 0.000 0.533 90 L N -1.083 120.118 121.223 -0.036 0.000 2.464 90 L HA 0.208 4.548 4.340 -0.000 0.000 0.224 90 L C 1.767 178.560 176.870 -0.128 0.000 1.219 90 L CA -0.449 54.347 54.840 -0.074 0.000 0.831 90 L CB 0.333 42.330 42.059 -0.103 0.000 1.284 90 L HN 0.270 nan 8.230 nan 0.000 0.522 91 R N -1.142 119.259 120.500 -0.166 0.000 3.594 91 R HA -0.297 4.043 4.340 -0.000 0.000 0.317 91 R C 1.520 177.705 176.300 -0.191 0.000 0.681 91 R CA 2.100 58.071 56.100 -0.215 0.000 1.656 91 R CB -1.811 28.270 30.300 -0.365 0.000 1.720 91 R HN 0.724 nan 8.270 nan 0.000 0.480 92 H N 0.188 119.191 119.070 -0.111 0.000 2.529 92 H HA 0.138 4.694 4.556 -0.000 0.000 0.277 92 H C 1.945 177.240 175.328 -0.055 0.000 0.999 92 H CA 1.358 57.365 56.048 -0.068 0.000 1.256 92 H CB 0.041 29.769 29.762 -0.057 0.000 1.402 92 H HN 0.085 nan 8.280 nan 0.000 0.566 93 R N -0.453 120.072 120.500 0.042 0.000 2.300 93 R HA 0.163 4.503 4.340 -0.000 0.000 0.199 93 R C 1.143 177.435 176.300 -0.014 0.000 0.920 93 R CA 0.387 56.494 56.100 0.011 0.000 1.046 93 R CB 0.494 30.796 30.300 0.003 0.000 0.984 93 R HN -0.026 nan 8.270 nan 0.000 0.493 94 R N -1.443 119.034 120.500 -0.038 0.000 2.549 94 R HA 0.255 4.595 4.340 -0.000 0.000 0.344 94 R C 0.196 176.464 176.300 -0.053 0.000 0.979 94 R CA 0.537 56.612 56.100 -0.042 0.000 1.140 94 R CB 0.913 31.184 30.300 -0.048 0.000 1.377 94 R HN 0.168 nan 8.270 nan 0.000 0.541 95 G N 1.194 109.955 108.800 -0.066 0.000 2.225 95 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 95 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 95 G C -0.299 174.544 174.900 -0.096 0.000 1.024 95 G CA 0.796 45.851 45.100 -0.076 0.000 0.784 95 G HN 0.215 nan 8.290 nan 0.000 0.507 96 L N 0.554 121.700 121.223 -0.127 0.000 2.342 96 L HA 0.616 4.956 4.340 -0.000 0.000 0.271 96 L C -2.012 174.761 176.870 -0.162 0.000 1.008 96 L CA -2.619 52.153 54.840 -0.115 0.000 0.818 96 L CB 2.502 44.511 42.059 -0.084 0.000 1.296 96 L HN -0.097 nan 8.230 nan 0.000 0.427 97 P HA 0.191 nan 4.420 nan 0.000 0.290 97 P C -0.987 176.283 177.300 -0.050 0.000 1.276 97 P CA -0.385 62.653 63.100 -0.103 0.000 0.808 97 P CB 1.781 33.444 31.700 -0.061 0.000 0.966 98 V N 5.842 125.668 119.914 -0.148 0.000 2.293 98 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 98 V C 0.973 177.081 176.094 0.024 0.000 1.021 98 V CA -0.161 62.078 62.300 -0.102 0.000 0.815 98 V CB 0.400 32.144 31.823 -0.131 0.000 1.025 98 V HN 0.537 nan 8.190 nan 0.000 0.448 99 R N 2.945 123.465 120.500 0.034 0.000 2.569 99 R HA 0.354 4.694 4.340 -0.000 0.000 0.429 99 R C 0.767 177.107 176.300 0.067 0.000 0.994 99 R CA -0.124 56.013 56.100 0.062 0.000 1.089 99 R CB 1.496 31.820 30.300 0.039 0.000 1.420 99 R HN 0.927 nan 8.270 nan 0.000 0.615 100 G N 2.082 110.943 108.800 0.102 0.000 2.222 100 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.234 100 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.234 100 G C -0.113 174.816 174.900 0.048 0.000 0.698 100 G CA 0.506 45.662 45.100 0.093 0.000 1.094 100 G HN 0.409 nan 8.290 nan 0.000 0.316 101 Q N 0.912 120.735 119.800 0.039 0.000 3.065 101 Q HA 0.629 4.969 4.340 -0.000 0.000 0.208 101 Q C 0.732 176.743 176.000 0.020 0.000 1.163 101 Q CA -0.506 55.310 55.803 0.022 0.000 0.338 101 Q CB 0.953 29.700 28.738 0.013 0.000 5.725 101 Q HN 0.513 nan 8.270 nan 0.000 0.301 102 R N 1.098 121.606 120.500 0.014 0.000 2.507 102 R HA 0.276 4.616 4.340 -0.000 0.000 0.298 102 R C -0.259 176.046 176.300 0.008 0.000 1.087 102 R CA 0.159 56.266 56.100 0.012 0.000 0.917 102 R CB 1.385 31.689 30.300 0.007 0.000 1.173 102 R HN 0.669 nan 8.270 nan 0.000 0.472 103 T N -1.283 113.277 114.554 0.011 0.000 3.023 103 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 103 T C 1.724 176.426 174.700 0.004 0.000 1.093 103 T CA 0.373 62.476 62.100 0.005 0.000 1.129 103 T CB 0.166 69.037 68.868 0.006 0.000 0.899 103 T HN 0.429 nan 8.240 nan 0.000 0.491 104 R N 1.774 122.278 120.500 0.006 0.000 2.113 104 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 104 R C 2.330 178.632 176.300 0.002 0.000 1.129 104 R CA 2.524 58.627 56.100 0.004 0.000 0.915 104 R CB -1.043 29.260 30.300 0.005 0.000 0.837 104 R HN 0.648 nan 8.270 nan 0.000 0.430 105 T N -0.106 114.449 114.554 0.002 0.000 3.127 105 T HA 0.039 4.389 4.350 -0.000 0.000 0.207 105 T C 1.141 175.840 174.700 -0.001 0.000 0.912 105 T CA 0.302 62.402 62.100 0.000 0.000 2.256 105 T CB -0.668 68.200 68.868 0.001 0.000 1.591 105 T HN 0.215 nan 8.240 nan 0.000 0.397 106 N N 1.763 120.462 118.700 -0.001 0.000 2.254 106 N HA 0.475 5.215 4.740 -0.000 0.000 0.272 106 N C 0.889 176.396 175.510 -0.005 0.000 1.295 106 N CA 0.842 53.890 53.050 -0.003 0.000 0.934 106 N CB -0.830 37.655 38.487 -0.002 0.000 1.033 106 N HN 1.040 nan 8.380 nan 0.000 0.467 107 A N -1.840 120.976 122.820 -0.007 0.000 3.624 107 A HA -0.137 4.183 4.320 -0.000 0.000 0.211 107 A C 1.030 178.606 177.584 -0.014 0.000 1.309 107 A CA 0.459 52.489 52.037 -0.011 0.000 1.038 107 A CB -1.953 17.040 19.000 -0.012 0.000 1.079 107 A HN 0.389 nan 8.150 nan 0.000 0.731 108 R N 0.077 120.571 120.500 -0.011 0.000 2.316 108 R HA 0.089 4.429 4.340 -0.000 0.000 0.202 108 R C 1.994 178.286 176.300 -0.012 0.000 1.029 108 R CA 1.702 57.795 56.100 -0.011 0.000 1.018 108 R CB -0.733 29.562 30.300 -0.008 0.000 0.888 108 R HN 0.707 nan 8.270 nan 0.000 0.471 109 T N -0.385 114.161 114.554 -0.014 0.000 2.698 109 T HA -0.025 4.325 4.350 -0.000 0.000 0.260 109 T C 1.745 176.433 174.700 -0.021 0.000 1.044 109 T CA 0.947 63.038 62.100 -0.015 0.000 1.149 109 T CB 0.002 68.862 68.868 -0.014 0.000 0.864 109 T HN 0.183 nan 8.240 nan 0.000 0.419 110 R N 0.615 121.097 120.500 -0.030 0.000 2.100 110 R HA 0.153 4.493 4.340 -0.000 0.000 0.220 110 R C 0.901 177.177 176.300 -0.040 0.000 1.091 110 R CA 0.504 56.578 56.100 -0.043 0.000 0.986 110 R CB 0.086 30.345 30.300 -0.068 0.000 0.888 110 R HN 0.295 nan 8.270 nan 0.000 0.444 111 K N 0.311 120.692 120.400 -0.032 0.000 2.319 111 K HA 0.041 4.361 4.320 -0.000 0.000 0.265 111 K C 0.271 176.859 176.600 -0.020 0.000 1.000 111 K CA -0.004 56.267 56.287 -0.026 0.000 0.943 111 K CB 0.762 33.249 32.500 -0.020 0.000 0.950 111 K HN 0.111 nan 8.250 nan 0.000 0.485 112 G N 4.556 113.345 108.800 -0.018 0.000 2.789 112 G HA2 0.081 4.041 3.960 -0.000 0.000 0.281 112 G HA3 0.081 4.041 3.960 -0.000 0.000 0.281 112 G C -2.052 172.842 174.900 -0.011 0.000 0.708 112 G CA -0.693 44.399 45.100 -0.014 0.000 2.067 112 G HN 0.539 nan 8.290 nan 0.000 0.554 113 P HA -0.186 nan 4.420 nan 0.000 0.020 113 P C 0.298 177.594 177.300 -0.006 0.000 0.796 113 P CA 0.503 63.599 63.100 -0.006 0.000 1.034 113 P CB -0.379 31.317 31.700 -0.006 0.000 1.901 114 R N 1.938 122.435 120.500 -0.006 0.000 2.740 114 R HA 0.051 4.391 4.340 -0.000 0.000 0.263 114 R C 1.123 177.420 176.300 -0.005 0.000 0.997 114 R CA 0.477 56.574 56.100 -0.005 0.000 1.108 114 R CB 0.352 30.649 30.300 -0.004 0.000 0.969 114 R HN 0.395 nan 8.270 nan 0.000 0.431 115 K N 1.580 121.977 120.400 -0.005 0.000 3.237 115 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 115 K C -0.424 176.174 176.600 -0.004 0.000 1.133 115 K CA -0.189 56.095 56.287 -0.004 0.000 0.944 115 K CB 1.175 33.672 32.500 -0.005 0.000 0.952 115 K HN 0.609 nan 8.250 nan 0.000 0.515 116 T N 0.000 114.552 114.554 -0.003 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 116 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658