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 3ofo_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N 2.312 116.866 114.554 -0.001 0.000 2.934 2 T HA 0.328 4.678 4.350 0.000 0.000 0.306 2 T C 1.727 176.427 174.700 -0.000 0.000 1.042 2 T CA 0.452 62.552 62.100 -0.000 0.000 1.145 2 T CB 0.938 69.805 68.868 -0.000 0.000 0.982 2 T HN 1.418 nan 8.240 nan 0.000 0.544 3 V N 1.396 121.310 119.914 -0.000 0.000 2.453 3 V HA -0.229 3.891 4.120 0.000 0.000 0.252 3 V C 2.281 178.375 176.094 -0.000 0.000 1.068 3 V CA 1.861 64.161 62.300 -0.000 0.000 1.070 3 V CB -0.895 30.927 31.823 -0.000 0.000 0.664 3 V HN 0.695 nan 8.190 nan 0.000 0.461 4 N N 0.833 119.533 118.700 -0.000 0.000 2.058 4 N HA -0.177 4.563 4.740 0.000 0.000 0.191 4 N C 2.021 177.531 175.510 -0.000 0.000 1.037 4 N CA 2.145 55.195 53.050 -0.000 0.000 0.848 4 N CB -0.454 38.033 38.487 -0.000 0.000 1.021 4 N HN 0.694 nan 8.380 nan 0.000 0.422 5 Q N -0.676 119.124 119.800 -0.000 0.000 2.181 5 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 5 Q C 1.521 177.521 176.000 -0.000 0.000 0.980 5 Q CA 0.809 56.611 55.803 -0.000 0.000 0.862 5 Q CB -0.031 28.707 28.738 -0.000 0.000 0.905 5 Q HN 0.247 nan 8.270 nan 0.000 0.429 6 L N -0.538 120.685 121.223 -0.000 0.000 2.217 6 L HA -0.102 4.238 4.340 0.000 0.000 0.211 6 L C 2.066 178.936 176.870 -0.000 0.000 1.107 6 L CA 1.067 55.907 54.840 -0.000 0.000 0.783 6 L CB -0.406 41.653 42.059 -0.000 0.000 0.919 6 L HN 0.041 nan 8.230 nan 0.000 0.442 7 V N -0.751 119.163 119.914 -0.000 0.000 2.358 7 V HA -0.242 3.878 4.120 0.000 0.000 0.246 7 V C 2.581 178.675 176.094 0.000 0.000 1.047 7 V CA 1.417 63.717 62.300 0.000 0.000 1.035 7 V CB -0.483 31.340 31.823 0.000 0.000 0.658 7 V HN 0.386 nan 8.190 nan 0.000 0.452 8 R N 0.618 121.118 120.500 0.000 0.000 2.096 8 R HA -0.081 4.259 4.340 0.000 0.000 0.229 8 R C 1.438 177.739 176.300 0.000 0.000 1.134 8 R CA 1.223 57.323 56.100 0.000 0.000 0.917 8 R CB -0.184 30.116 30.300 0.000 0.000 0.832 8 R HN 0.285 nan 8.270 nan 0.000 0.430 9 K N 2.186 122.586 120.400 0.000 0.000 2.367 9 K HA 0.260 4.580 4.320 0.000 0.000 0.263 9 K C -2.566 174.034 176.600 0.000 0.000 1.000 9 K CA -2.191 54.097 56.287 0.000 0.000 0.891 9 K CB 1.721 34.221 32.500 0.000 0.000 1.117 9 K HN -0.069 nan 8.250 nan 0.000 0.443 10 P HA 0.141 nan 4.420 nan 0.000 0.274 10 P C -0.588 176.712 177.300 -0.000 0.000 1.246 10 P CA -0.319 62.781 63.100 0.000 0.000 0.795 10 P CB 0.812 32.512 31.700 0.000 0.000 1.006 11 R N 0.103 120.602 120.500 -0.000 0.000 2.784 11 R HA 0.493 4.834 4.340 0.000 0.000 0.266 11 R C 0.056 176.356 176.300 -0.000 0.000 1.044 11 R CA 0.059 56.159 56.100 -0.001 0.000 1.151 11 R CB 0.050 30.349 30.300 -0.001 0.000 1.037 11 R HN 0.585 nan 8.270 nan 0.000 0.478 12 A N 2.041 124.860 122.820 -0.001 0.000 2.465 12 A HA 0.330 4.650 4.320 0.000 0.000 0.292 12 A C -0.952 176.631 177.584 -0.001 0.000 1.041 12 A CA -0.811 51.226 52.037 -0.000 0.000 0.718 12 A CB 1.433 20.433 19.000 0.000 0.000 1.266 12 A HN 0.602 nan 8.150 nan 0.000 0.403 13 R N 2.260 122.759 120.500 -0.001 0.000 2.296 13 R HA 0.266 4.606 4.340 0.000 0.000 0.323 13 R C 0.499 176.798 176.300 -0.001 0.000 1.067 13 R CA -0.100 55.999 56.100 -0.002 0.000 0.946 13 R CB 0.049 30.348 30.300 -0.002 0.000 0.991 13 R HN 0.732 nan 8.270 nan 0.000 0.448 14 K N 2.067 122.466 120.400 -0.002 0.000 2.591 14 K HA -0.032 4.288 4.320 0.000 0.000 0.280 14 K C -0.438 176.160 176.600 -0.002 0.000 0.964 14 K CA -0.207 56.079 56.287 -0.002 0.000 1.014 14 K CB -0.001 32.497 32.500 -0.003 0.000 0.877 14 K HN 0.192 nan 8.250 nan 0.000 0.502 15 V N 0.885 120.798 119.914 -0.002 0.000 2.953 15 V HA 0.381 4.501 4.120 0.000 0.000 0.304 15 V C 0.364 176.456 176.094 -0.004 0.000 1.073 15 V CA -0.510 61.789 62.300 -0.001 0.000 1.064 15 V CB 1.180 33.003 31.823 0.001 0.000 1.047 15 V HN 0.932 nan 8.190 nan 0.000 0.478 16 A N 2.892 125.709 122.820 -0.005 0.000 2.303 16 A HA 0.735 5.055 4.320 0.000 0.000 0.320 16 A C -0.304 177.275 177.584 -0.008 0.000 1.192 16 A CA -0.843 51.189 52.037 -0.008 0.000 0.821 16 A CB 0.730 19.724 19.000 -0.009 0.000 1.188 16 A HN 0.950 nan 8.150 nan 0.000 0.492 17 K N 1.606 121.999 120.400 -0.011 0.000 2.130 17 K HA 0.593 4.913 4.320 0.000 0.000 0.268 17 K C 0.279 176.866 176.600 -0.021 0.000 0.983 17 K CA -0.106 56.173 56.287 -0.013 0.000 0.893 17 K CB 1.366 33.858 32.500 -0.013 0.000 1.066 17 K HN 0.570 nan 8.250 nan 0.000 0.450 18 S N 1.266 116.952 115.700 -0.023 0.000 2.596 18 S HA 0.078 4.548 4.470 0.000 0.000 0.260 18 S C 0.257 174.827 174.600 -0.049 0.000 1.336 18 S CA -0.319 57.863 58.200 -0.031 0.000 0.993 18 S CB 0.464 63.650 63.200 -0.023 0.000 0.923 18 S HN 0.736 nan 8.310 nan 0.000 0.567 19 N N -0.254 118.405 118.700 -0.067 0.000 2.214 19 N HA 0.181 4.921 4.740 0.000 0.000 0.214 19 N C -0.538 174.871 175.510 -0.169 0.000 1.132 19 N CA 0.241 53.229 53.050 -0.104 0.000 0.856 19 N CB 0.448 38.874 38.487 -0.102 0.000 1.020 19 N HN 0.680 nan 8.380 nan 0.000 0.509 20 V N -1.971 117.877 119.914 -0.110 0.000 2.670 20 V HA 0.481 4.601 4.120 0.000 0.000 0.258 20 V C -2.474 173.676 176.094 0.093 0.000 0.906 20 V CA -1.164 61.095 62.300 -0.068 0.000 0.887 20 V CB 1.453 33.250 31.823 -0.043 0.000 1.059 20 V HN -0.210 nan 8.190 nan 0.000 0.484 21 P HA 0.183 nan 4.420 nan 0.000 0.229 21 P C 1.064 178.229 177.300 -0.226 0.000 1.160 21 P CA 1.120 64.161 63.100 -0.098 0.000 0.777 21 P CB 0.196 31.788 31.700 -0.180 0.000 0.814 22 A N 0.902 123.598 122.820 -0.206 0.000 2.558 22 A HA -0.039 4.281 4.320 0.000 0.000 0.262 22 A C 0.630 178.201 177.584 -0.020 0.000 1.049 22 A CA -0.076 51.800 52.037 -0.270 0.000 0.804 22 A CB -1.179 17.633 19.000 -0.313 0.000 0.957 22 A HN 0.077 nan 8.150 nan 0.000 0.520 23 L N 2.172 123.485 121.223 0.151 0.000 2.298 23 L HA -0.219 4.121 4.340 0.000 0.000 0.273 23 L C 1.637 178.568 176.870 0.101 0.000 1.366 23 L CA 2.295 57.256 54.840 0.202 0.000 0.806 23 L CB -0.420 41.831 42.059 0.321 0.000 0.998 23 L HN 1.058 nan 8.230 nan 0.000 0.700 24 E N -0.827 119.431 120.200 0.097 0.000 3.812 24 E HA -0.346 4.004 4.350 0.000 0.000 0.321 24 E C 0.663 177.290 176.600 0.045 0.000 0.674 24 E CA 0.813 57.251 56.400 0.063 0.000 1.113 24 E CB -1.542 28.191 29.700 0.055 0.000 1.602 24 E HN 1.099 nan 8.360 nan 0.000 0.440 25 A N -0.661 122.185 122.820 0.044 0.000 2.415 25 A HA -0.275 4.045 4.320 0.000 0.000 0.292 25 A C 0.490 178.091 177.584 0.029 0.000 1.452 25 A CA 1.321 53.377 52.037 0.033 0.000 0.750 25 A CB -2.573 16.442 19.000 0.024 0.000 1.099 25 A HN 0.770 nan 8.150 nan 0.000 0.391 26 C N -2.067 117.253 119.300 0.033 0.000 2.399 26 C HA 0.795 5.255 4.460 0.000 0.000 0.348 26 C C -0.176 174.829 174.990 0.026 0.000 1.183 26 C CA -1.184 57.850 59.018 0.026 0.000 2.023 26 C CB 0.636 28.392 27.740 0.026 0.000 2.361 26 C HN 0.488 nan 8.230 nan 0.000 0.521 27 P HA -0.051 nan 4.420 nan 0.000 0.216 27 P C 0.072 177.386 177.300 0.023 0.000 1.150 27 P CA 1.695 64.805 63.100 0.017 0.000 0.837 27 P CB 0.073 31.779 31.700 0.010 0.000 0.786 28 Q N -2.520 117.293 119.800 0.021 0.000 2.633 28 Q HA 0.400 4.740 4.340 0.000 0.000 0.289 28 Q C -1.333 174.673 176.000 0.009 0.000 0.940 28 Q CA -0.805 55.011 55.803 0.021 0.000 0.785 28 Q CB 1.550 30.300 28.738 0.020 0.000 1.467 28 Q HN -0.090 nan 8.270 nan 0.000 0.401 29 K N 0.820 121.216 120.400 -0.006 0.000 2.385 29 K HA 0.537 4.857 4.320 0.000 0.000 0.248 29 K C -0.783 175.805 176.600 -0.021 0.000 0.955 29 K CA -0.886 55.392 56.287 -0.014 0.000 0.816 29 K CB 3.182 35.669 32.500 -0.022 0.000 1.250 29 K HN 0.614 nan 8.250 nan 0.000 0.434 30 R N 0.532 121.024 120.500 -0.014 0.000 2.357 30 R HA 0.436 4.776 4.340 0.000 0.000 0.296 30 R C -0.335 175.951 176.300 -0.023 0.000 1.052 30 R CA -0.087 56.004 56.100 -0.015 0.000 0.988 30 R CB 0.876 31.171 30.300 -0.008 0.000 1.025 30 R HN 0.836 nan 8.270 nan 0.000 0.469 31 G N 0.778 109.561 108.800 -0.027 0.000 2.866 31 G HA2 0.418 4.378 3.960 0.000 0.000 0.289 31 G HA3 0.418 4.378 3.960 0.000 0.000 0.289 31 G C -0.334 174.545 174.900 -0.035 0.000 1.396 31 G CA -0.513 44.565 45.100 -0.036 0.000 0.848 31 G HN 0.413 nan 8.290 nan 0.000 0.515 32 V N -1.726 118.160 119.914 -0.047 0.000 3.480 32 V HA 0.173 4.293 4.120 0.000 0.000 0.263 32 V C 0.908 176.954 176.094 -0.080 0.000 1.442 32 V CA -0.022 62.246 62.300 -0.053 0.000 1.053 32 V CB -0.894 30.891 31.823 -0.063 0.000 0.846 32 V HN 1.840 nan 8.190 nan 0.000 0.440 33 C N 0.943 120.192 119.300 -0.085 0.000 1.566 33 C HA -0.181 4.279 4.460 0.000 0.000 0.211 33 C C 1.482 176.385 174.990 -0.145 0.000 0.798 33 C CA 0.112 59.065 59.018 -0.107 0.000 3.318 33 C CB -2.813 24.858 27.740 -0.115 0.000 1.873 33 C HN 0.591 nan 8.230 nan 0.000 0.223 34 T N 2.361 116.836 114.554 -0.132 0.000 2.668 34 T HA -0.031 4.319 4.350 0.000 0.000 0.262 34 T C 1.045 175.634 174.700 -0.184 0.000 1.045 34 T CA 1.624 63.636 62.100 -0.146 0.000 1.152 34 T CB -0.023 68.795 68.868 -0.083 0.000 0.864 34 T HN 0.891 nan 8.240 nan 0.000 0.419 35 R N 0.317 120.679 120.500 -0.229 0.000 2.803 35 R HA 0.701 5.042 4.340 0.000 0.000 0.276 35 R C -1.475 174.504 176.300 -0.535 0.000 0.978 35 R CA -0.706 55.108 56.100 -0.477 0.000 0.939 35 R CB 1.717 31.561 30.300 -0.760 0.000 1.179 35 R HN 0.019 nan 8.270 nan 0.000 0.472 36 V N 3.247 122.790 119.914 -0.618 0.000 2.349 36 V HA 0.413 4.533 4.120 0.000 0.000 0.284 36 V C -0.859 175.031 176.094 -0.340 0.000 1.014 36 V CA -0.472 61.602 62.300 -0.377 0.000 0.826 36 V CB 0.523 32.240 31.823 -0.178 0.000 1.009 36 V HN 0.631 nan 8.190 nan 0.000 0.431 37 Y N 2.140 122.439 120.300 -0.000 0.000 2.833 37 Y HA 0.816 5.366 4.550 0.000 0.000 0.323 37 Y C 0.678 176.585 175.900 0.011 0.000 1.220 37 Y CA -0.833 57.273 58.100 0.009 0.000 1.174 37 Y CB 2.450 40.912 38.460 0.003 0.000 1.404 37 Y HN 0.518 nan 8.280 nan 0.000 0.607 38 T N -0.999 113.690 114.554 0.225 0.000 3.193 38 T HA 0.574 4.924 4.350 0.000 0.000 0.332 38 T C -0.957 173.782 174.700 0.066 0.000 1.208 38 T CA -0.644 61.519 62.100 0.106 0.000 1.080 38 T CB 1.240 70.155 68.868 0.078 0.000 1.180 38 T HN 0.840 nan 8.240 nan 0.000 0.469 39 T N -0.701 113.885 114.554 0.053 0.000 2.778 39 T HA 0.822 5.172 4.350 0.000 0.000 0.293 39 T C 0.230 174.953 174.700 0.039 0.000 1.144 39 T CA -0.272 61.846 62.100 0.030 0.000 1.010 39 T CB 1.322 70.201 68.868 0.018 0.000 1.325 39 T HN 1.222 nan 8.240 nan 0.000 0.515 40 T N -0.139 114.431 114.554 0.026 0.000 2.902 40 T HA 0.787 5.137 4.350 0.000 0.000 0.280 40 T C -2.669 172.053 174.700 0.036 0.000 0.992 40 T CA -1.348 60.770 62.100 0.030 0.000 1.015 40 T CB 0.639 69.517 68.868 0.016 0.000 1.044 40 T HN 0.578 nan 8.240 nan 0.000 0.520 41 P HA 0.522 nan 4.420 nan 0.000 0.293 41 P C -0.951 176.361 177.300 0.020 0.000 1.305 41 P CA -1.129 61.991 63.100 0.033 0.000 0.874 41 P CB 0.819 32.542 31.700 0.038 0.000 1.288 42 K N 0.391 120.799 120.400 0.014 0.000 2.319 42 K HA 0.063 4.383 4.320 0.000 0.000 0.265 42 K C 0.925 177.529 176.600 0.007 0.000 1.000 42 K CA -0.040 56.252 56.287 0.008 0.000 0.943 42 K CB 0.056 32.558 32.500 0.004 0.000 0.950 42 K HN 0.293 nan 8.250 nan 0.000 0.485 43 K N 0.904 121.307 120.400 0.005 0.000 2.274 43 K HA -0.312 4.008 4.320 0.000 0.000 0.197 43 K C -1.061 175.542 176.600 0.005 0.000 0.690 43 K CA 2.501 58.791 56.287 0.004 0.000 1.049 43 K CB -2.515 29.986 32.500 0.002 0.000 0.632 43 K HN 0.546 nan 8.250 nan 0.000 0.835 44 P HA -0.137 nan 4.420 nan 0.000 0.212 44 P C -0.349 176.956 177.300 0.008 0.000 1.178 44 P CA 1.357 64.460 63.100 0.005 0.000 0.915 44 P CB -0.187 31.515 31.700 0.004 0.000 0.788 45 N N -0.053 118.654 118.700 0.011 0.000 2.395 45 N HA 0.143 4.883 4.740 0.000 0.000 0.246 45 N C 0.073 175.593 175.510 0.017 0.000 1.246 45 N CA 0.436 53.495 53.050 0.016 0.000 0.879 45 N CB 0.188 38.686 38.487 0.020 0.000 1.098 45 N HN 0.055 nan 8.380 nan 0.000 0.444 46 S N -0.019 115.692 115.700 0.019 0.000 2.548 46 S HA 0.833 5.303 4.470 0.000 0.000 0.286 46 S C -1.268 173.348 174.600 0.027 0.000 1.098 46 S CA -0.311 57.901 58.200 0.020 0.000 0.930 46 S CB 1.527 64.736 63.200 0.015 0.000 1.070 46 S HN 0.788 nan 8.310 nan 0.000 0.480 47 A N 2.173 125.011 122.820 0.030 0.000 2.441 47 A HA 0.566 4.886 4.320 0.000 0.000 0.295 47 A C -2.372 175.235 177.584 0.039 0.000 0.992 47 A CA -0.605 51.455 52.037 0.038 0.000 0.603 47 A CB 0.208 19.240 19.000 0.054 0.000 1.385 47 A HN 0.767 nan 8.150 nan 0.000 0.470 48 L N 1.304 122.552 121.223 0.041 0.000 2.581 48 L HA 0.474 4.814 4.340 0.000 0.000 0.241 48 L C 0.114 177.011 176.870 0.045 0.000 1.265 48 L CA -0.151 54.711 54.840 0.037 0.000 0.954 48 L CB 0.439 42.513 42.059 0.025 0.000 1.269 48 L HN 0.588 nan 8.230 nan 0.000 0.475 49 R N 1.126 121.667 120.500 0.068 0.000 2.570 49 R HA 0.185 4.525 4.340 0.000 0.000 0.277 49 R C -0.018 176.275 176.300 -0.011 0.000 1.039 49 R CA -0.159 55.988 56.100 0.079 0.000 1.065 49 R CB 0.066 30.487 30.300 0.203 0.000 0.964 49 R HN 0.109 nan 8.270 nan 0.000 0.428 50 K N 1.966 122.275 120.400 -0.151 0.000 2.227 50 K HA 0.356 4.676 4.320 0.000 0.000 0.280 50 K C -0.130 176.300 176.600 -0.283 0.000 1.041 50 K CA -0.422 55.783 56.287 -0.136 0.000 0.905 50 K CB 1.078 33.568 32.500 -0.018 0.000 1.068 50 K HN 0.413 nan 8.250 nan 0.000 0.470 51 V N -1.076 118.773 119.914 -0.109 0.000 3.165 51 V HA 0.751 4.871 4.120 0.000 0.000 0.307 51 V C -0.731 175.313 176.094 -0.084 0.000 1.281 51 V CA -1.128 61.118 62.300 -0.090 0.000 1.056 51 V CB 1.629 33.472 31.823 0.034 0.000 1.178 51 V HN 0.968 nan 8.190 nan 0.000 0.475 52 C N -0.668 118.603 119.300 -0.049 0.000 3.198 52 C HA 0.615 5.075 4.460 0.000 0.000 0.438 52 C C -0.644 174.324 174.990 -0.038 0.000 0.952 52 C CA -0.735 58.230 59.018 -0.088 0.000 1.216 52 C CB 0.136 27.785 27.740 -0.151 0.000 1.594 52 C HN 1.059 nan 8.230 nan 0.000 0.598 53 R N 1.765 122.248 120.500 -0.029 0.000 2.641 53 R HA 0.709 5.049 4.340 0.000 0.000 0.269 53 R C -0.599 175.672 176.300 -0.048 0.000 1.074 53 R CA -0.048 56.049 56.100 -0.005 0.000 1.133 53 R CB 1.086 31.402 30.300 0.026 0.000 1.029 53 R HN 0.760 nan 8.270 nan 0.000 0.488 54 V N 2.605 122.496 119.914 -0.038 0.000 2.624 54 V HA 0.232 4.352 4.120 0.000 0.000 0.294 54 V C -0.416 175.652 176.094 -0.043 0.000 1.077 54 V CA -0.886 61.381 62.300 -0.055 0.000 0.905 54 V CB 1.445 33.230 31.823 -0.063 0.000 1.025 54 V HN 0.713 nan 8.190 nan 0.000 0.440 55 R N 4.176 124.650 120.500 -0.044 0.000 2.491 55 R HA 0.529 4.869 4.340 0.000 0.000 0.283 55 R C -0.869 175.413 176.300 -0.029 0.000 1.072 55 R CA -0.175 55.907 56.100 -0.030 0.000 1.048 55 R CB 0.539 30.816 30.300 -0.039 0.000 0.983 55 R HN 0.707 nan 8.270 nan 0.000 0.450 56 L N 3.120 124.336 121.223 -0.012 0.000 2.344 56 L HA 0.175 4.515 4.340 0.000 0.000 0.272 56 L C 1.733 178.595 176.870 -0.013 0.000 1.035 56 L CA -0.533 54.301 54.840 -0.010 0.000 0.807 56 L CB 1.721 43.791 42.059 0.018 0.000 1.237 56 L HN 0.815 nan 8.230 nan 0.000 0.442 57 T N 0.946 115.492 114.554 -0.013 0.000 2.792 57 T HA -0.177 4.173 4.350 0.000 0.000 0.268 57 T C 1.298 175.987 174.700 -0.020 0.000 1.059 57 T CA 2.218 64.309 62.100 -0.014 0.000 1.136 57 T CB -0.284 68.580 68.868 -0.007 0.000 0.846 57 T HN 0.731 nan 8.240 nan 0.000 0.489 58 N N -0.680 118.012 118.700 -0.013 0.000 2.187 58 N HA 0.267 5.007 4.740 0.000 0.000 0.212 58 N C 1.195 176.620 175.510 -0.142 0.000 1.152 58 N CA 1.028 54.052 53.050 -0.043 0.000 0.872 58 N CB 0.334 38.832 38.487 0.019 0.000 1.025 58 N HN 0.446 nan 8.380 nan 0.000 0.514 59 G N 0.171 108.905 108.800 -0.110 0.000 2.345 59 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 59 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 59 G C -0.139 174.678 174.900 -0.137 0.000 1.058 59 G CA -0.290 44.709 45.100 -0.168 0.000 0.632 59 G HN 0.276 nan 8.290 nan 0.000 0.508 60 F N 2.639 122.569 119.950 -0.034 0.000 2.602 60 F HA 0.387 4.914 4.527 0.000 0.000 0.385 60 F C 1.042 176.813 175.800 -0.048 0.000 1.063 60 F CA 0.687 58.666 58.000 -0.035 0.000 1.233 60 F CB 0.612 39.587 39.000 -0.042 0.000 1.067 60 F HN 0.218 nan 8.300 nan 0.000 0.564 61 E N 3.372 123.674 120.200 0.169 0.000 2.175 61 E HA 0.563 4.913 4.350 0.000 0.000 0.278 61 E C -1.461 175.182 176.600 0.073 0.000 0.969 61 E CA -0.671 55.776 56.400 0.079 0.000 0.796 61 E CB 1.769 31.498 29.700 0.048 0.000 1.104 61 E HN 0.453 nan 8.360 nan 0.000 0.395 62 V N 3.304 123.233 119.914 0.025 0.000 3.012 62 V HA 0.389 4.509 4.120 0.000 0.000 0.307 62 V C -0.622 175.496 176.094 0.039 0.000 1.166 62 V CA -0.412 61.907 62.300 0.032 0.000 0.974 62 V CB 2.274 34.063 31.823 -0.056 0.000 1.040 62 V HN 0.847 nan 8.190 nan 0.000 0.428 63 T N 3.090 117.701 114.554 0.096 0.000 2.909 63 T HA 0.701 5.051 4.350 0.000 0.000 0.289 63 T C -0.291 174.497 174.700 0.147 0.000 1.005 63 T CA 0.495 62.655 62.100 0.099 0.000 1.084 63 T CB 1.218 70.151 68.868 0.109 0.000 0.975 63 T HN 1.521 nan 8.240 nan 0.000 0.509 64 S N 2.929 118.690 115.700 0.102 0.000 2.541 64 S HA 0.458 4.928 4.470 0.000 0.000 0.271 64 S C -1.449 173.190 174.600 0.064 0.000 1.133 64 S CA -0.892 57.388 58.200 0.132 0.000 0.876 64 S CB 1.178 64.439 63.200 0.101 0.000 1.105 64 S HN 0.793 nan 8.310 nan 0.000 0.470 65 Y N 3.429 123.663 120.300 -0.110 0.000 2.336 65 Y HA 0.607 5.157 4.550 0.000 0.000 0.331 65 Y C -0.128 175.673 175.900 -0.165 0.000 1.211 65 Y CA -0.092 57.867 58.100 -0.235 0.000 1.346 65 Y CB 0.669 38.749 38.460 -0.633 0.000 1.271 65 Y HN 0.595 nan 8.280 nan 0.000 0.538 66 I N 5.718 125.925 120.570 -0.604 0.000 2.420 66 I HA 0.384 4.554 4.170 0.000 0.000 0.282 66 I C 0.408 176.373 176.117 -0.254 0.000 1.019 66 I CA -0.658 60.454 61.300 -0.315 0.000 1.130 66 I CB 0.963 38.761 38.000 -0.336 0.000 1.262 66 I HN 0.720 nan 8.210 nan 0.000 0.454 67 G N 3.415 112.298 108.800 0.138 0.000 2.504 67 G HA2 0.688 4.648 3.960 0.000 0.000 0.288 67 G HA3 0.688 4.648 3.960 0.000 0.000 0.288 67 G C 0.173 175.278 174.900 0.342 0.000 1.182 67 G CA 0.082 45.417 45.100 0.393 0.000 0.894 67 G HN 1.036 nan 8.290 nan 0.000 0.521 68 G N -0.535 108.442 108.800 0.295 0.000 2.728 68 G HA2 -0.114 3.846 3.960 0.000 0.000 0.294 68 G HA3 -0.114 3.846 3.960 0.000 0.000 0.294 68 G C -0.379 174.527 174.900 0.009 0.000 1.342 68 G CA -0.402 44.702 45.100 0.006 0.000 0.866 68 G HN 0.781 nan 8.290 nan 0.000 0.534 69 E N 0.798 120.965 120.200 -0.054 0.000 2.046 69 E HA 0.510 4.860 4.350 0.000 0.000 0.279 69 E C 0.558 177.143 176.600 -0.026 0.000 0.989 69 E CA 0.252 56.632 56.400 -0.033 0.000 0.798 69 E CB 0.973 30.644 29.700 -0.049 0.000 1.086 69 E HN 2.113 nan 8.360 nan 0.000 0.399 70 G N 2.986 111.769 108.800 -0.028 0.000 2.712 70 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 70 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 70 G C -0.977 173.934 174.900 0.017 0.000 1.181 70 G CA -0.524 44.540 45.100 -0.061 0.000 0.762 70 G HN 0.855 nan 8.290 nan 0.000 0.641 71 H N -0.476 118.585 119.070 -0.015 0.000 3.037 71 H HA 0.659 5.215 4.556 0.000 0.000 0.336 71 H C 0.702 176.022 175.328 -0.013 0.000 1.323 71 H CA -0.211 55.830 56.048 -0.011 0.000 1.159 71 H CB 0.221 29.970 29.762 -0.022 0.000 1.882 71 H HN 0.505 nan 8.280 nan 0.000 0.535 72 N N 1.365 120.235 118.700 0.284 0.000 2.187 72 N HA -0.015 4.725 4.740 0.000 0.000 0.190 72 N C -0.180 175.509 175.510 0.298 0.000 1.052 72 N CA 0.150 53.319 53.050 0.197 0.000 0.863 72 N CB -0.313 38.231 38.487 0.095 0.000 1.041 72 N HN 0.466 nan 8.380 nan 0.000 0.447 73 L N 2.484 123.800 121.223 0.156 0.000 4.648 73 L HA -0.253 4.087 4.340 0.000 0.000 0.582 73 L C 0.424 177.323 176.870 0.048 0.000 0.997 73 L CA 1.236 56.084 54.840 0.014 0.000 0.508 73 L CB -1.589 40.320 42.059 -0.250 0.000 0.349 73 L HN 0.778 nan 8.230 nan 0.000 1.156 74 Q N 1.421 121.229 119.800 0.013 0.000 2.832 74 Q HA 0.465 4.805 4.340 0.000 0.000 0.331 74 Q C 0.441 176.443 176.000 0.003 0.000 0.833 74 Q CA -0.802 55.008 55.803 0.013 0.000 0.794 74 Q CB 1.290 30.051 28.738 0.037 0.000 1.387 74 Q HN 0.288 nan 8.270 nan 0.000 0.508 75 E N 0.593 120.800 120.200 0.013 0.000 2.914 75 E HA -0.357 3.993 4.350 0.000 0.000 0.218 75 E C 1.282 177.917 176.600 0.058 0.000 0.897 75 E CA 2.668 59.106 56.400 0.063 0.000 1.465 75 E CB -1.107 28.694 29.700 0.167 0.000 1.468 75 E HN 0.652 nan 8.360 nan 0.000 0.462 76 H N -0.343 118.702 119.070 -0.041 0.000 3.352 76 H HA 0.205 4.761 4.556 0.000 0.000 0.258 76 H C 0.134 175.436 175.328 -0.042 0.000 1.429 76 H CA 0.665 56.690 56.048 -0.039 0.000 1.923 76 H CB 0.358 30.104 29.762 -0.027 0.000 1.517 76 H HN 0.151 nan 8.280 nan 0.000 0.639 77 S N 0.352 116.125 115.700 0.122 0.000 3.601 77 S HA -0.118 4.352 4.470 0.000 0.000 0.730 77 S C -0.511 174.096 174.600 0.011 0.000 0.515 77 S CA -0.259 57.965 58.200 0.040 0.000 1.463 77 S CB -1.271 61.935 63.200 0.010 0.000 0.924 77 S HN 0.358 nan 8.310 nan 0.000 1.050 78 V N 4.989 124.913 119.914 0.015 0.000 2.485 78 V HA 0.270 4.390 4.120 0.000 0.000 0.287 78 V C 1.105 177.195 176.094 -0.007 0.000 1.022 78 V CA 0.665 62.965 62.300 0.001 0.000 1.067 78 V CB -0.216 31.611 31.823 0.006 0.000 0.967 78 V HN 0.717 nan 8.190 nan 0.000 0.479 79 I N 2.915 123.475 120.570 -0.018 0.000 3.522 79 I HA 0.754 4.924 4.170 0.000 0.000 0.292 79 I C -1.273 174.836 176.117 -0.014 0.000 1.147 79 I CA -1.290 59.999 61.300 -0.018 0.000 1.032 79 I CB 2.235 40.216 38.000 -0.032 0.000 1.337 79 I HN 0.382 nan 8.210 nan 0.000 0.496 80 L N 2.520 123.739 121.223 -0.007 0.000 2.415 80 L HA 0.529 4.869 4.340 0.000 0.000 0.268 80 L C -0.718 176.156 176.870 0.007 0.000 0.984 80 L CA -0.403 54.435 54.840 -0.002 0.000 0.853 80 L CB 1.278 43.340 42.059 0.005 0.000 1.215 80 L HN 0.586 nan 8.230 nan 0.000 0.419 81 I N 4.486 125.052 120.570 -0.006 0.000 2.474 81 I HA 0.281 4.451 4.170 0.000 0.000 0.287 81 I C 0.926 177.070 176.117 0.045 0.000 1.048 81 I CA 0.030 61.335 61.300 0.009 0.000 1.383 81 I CB 0.902 38.853 38.000 -0.081 0.000 1.412 81 I HN 0.918 nan 8.210 nan 0.000 0.531 82 R N 5.765 126.331 120.500 0.111 0.000 2.369 82 R HA 0.351 4.691 4.340 0.000 0.000 0.210 82 R C 0.463 176.850 176.300 0.145 0.000 0.881 82 R CA 0.629 56.789 56.100 0.100 0.000 1.031 82 R CB 0.189 30.529 30.300 0.067 0.000 1.184 82 R HN 0.834 nan 8.270 nan 0.000 0.581 83 G N -0.393 108.575 108.800 0.280 0.000 2.977 83 G HA2 0.271 4.231 3.960 0.000 0.000 0.686 83 G HA3 0.271 4.231 3.960 0.000 0.000 0.686 83 G C -0.028 174.893 174.900 0.035 0.000 1.088 83 G CA -0.341 44.929 45.100 0.283 0.000 0.845 83 G HN 0.967 nan 8.290 nan 0.000 0.565 84 G N 1.311 110.073 108.800 -0.062 0.000 2.326 84 G HA2 0.600 4.560 3.960 0.000 0.000 0.299 84 G HA3 0.600 4.560 3.960 0.000 0.000 0.299 84 G C -0.169 174.701 174.900 -0.051 0.000 1.643 84 G CA 0.351 45.371 45.100 -0.134 0.000 0.916 84 G HN 1.900 nan 8.290 nan 0.000 0.700 85 R N -0.365 120.089 120.500 -0.076 0.000 2.571 85 R HA 0.783 5.123 4.340 0.000 0.000 0.259 85 R C -0.626 175.716 176.300 0.070 0.000 1.226 85 R CA -0.508 55.576 56.100 -0.028 0.000 1.157 85 R CB 1.048 31.300 30.300 -0.079 0.000 1.220 85 R HN 0.644 nan 8.270 nan 0.000 0.605 86 V N 1.705 121.619 119.914 0.000 0.000 2.570 86 V HA 0.100 4.220 4.120 0.000 0.000 0.271 86 V C -0.712 175.346 176.094 -0.060 0.000 1.005 86 V CA -0.868 61.388 62.300 -0.072 0.000 1.111 86 V CB 0.413 32.113 31.823 -0.206 0.000 1.259 86 V HN 0.860 nan 8.190 nan 0.000 0.571 87 K N 0.191 120.564 120.400 -0.046 0.000 2.473 87 K HA 0.159 4.479 4.320 0.000 0.000 0.277 87 K C 0.087 176.670 176.600 -0.028 0.000 1.052 87 K CA 0.827 57.094 56.287 -0.033 0.000 1.114 87 K CB 0.768 33.249 32.500 -0.032 0.000 0.869 87 K HN 0.356 nan 8.250 nan 0.000 0.481 88 D N 0.830 121.222 120.400 -0.013 0.000 1.648 88 D HA -0.112 4.528 4.640 0.000 0.000 0.262 88 D C -1.103 175.207 176.300 0.016 0.000 0.527 88 D CA 0.366 54.366 54.000 0.001 0.000 1.187 88 D CB -0.642 40.155 40.800 -0.004 0.000 1.442 88 D HN 0.398 nan 8.370 nan 0.000 0.801 89 L N 2.796 124.031 121.223 0.019 0.000 2.315 89 L HA 0.467 4.807 4.340 0.000 0.000 0.278 89 L C -2.258 174.624 176.870 0.021 0.000 1.088 89 L CA -1.396 53.468 54.840 0.039 0.000 0.899 89 L CB -0.257 41.852 42.059 0.083 0.000 1.277 89 L HN -0.013 nan 8.230 nan 0.000 0.431 90 P HA 0.303 nan 4.420 nan 0.000 0.271 90 P C 0.898 178.205 177.300 0.011 0.000 1.220 90 P CA 0.225 63.328 63.100 0.004 0.000 0.768 90 P CB 0.991 32.692 31.700 0.002 0.000 0.848 91 G N 1.535 110.336 108.800 0.002 0.000 2.141 91 G HA2 -0.171 3.789 3.960 0.000 0.000 0.231 91 G HA3 -0.171 3.789 3.960 0.000 0.000 0.231 91 G C -0.197 174.724 174.900 0.034 0.000 0.984 91 G CA -0.229 44.878 45.100 0.013 0.000 0.660 91 G HN 0.506 nan 8.290 nan 0.000 0.525 92 V N 0.880 120.811 119.914 0.029 0.000 2.313 92 V HA 0.499 4.620 4.120 0.000 0.000 0.278 92 V C 1.017 177.107 176.094 -0.007 0.000 1.017 92 V CA -0.520 61.816 62.300 0.059 0.000 0.823 92 V CB 1.155 33.032 31.823 0.090 0.000 1.010 92 V HN 0.337 nan 8.190 nan 0.000 0.443 93 R N 3.206 123.646 120.500 -0.100 0.000 2.546 93 R HA 0.378 4.718 4.340 0.000 0.000 0.320 93 R C -1.057 174.842 176.300 -0.669 0.000 1.021 93 R CA 0.046 55.888 56.100 -0.431 0.000 1.088 93 R CB 0.530 30.440 30.300 -0.651 0.000 1.278 93 R HN 0.698 nan 8.270 nan 0.000 0.557 94 Y N -1.413 118.961 120.300 0.124 0.000 2.581 94 Y HA 0.379 4.929 4.550 0.000 0.000 0.337 94 Y C -0.075 175.990 175.900 0.276 0.000 1.108 94 Y CA -1.153 57.047 58.100 0.166 0.000 1.033 94 Y CB 1.402 39.910 38.460 0.080 0.000 1.318 94 Y HN -0.065 nan 8.280 nan 0.000 0.459 95 H N 0.349 119.543 119.070 0.206 0.000 2.524 95 H HA 0.432 4.988 4.556 0.000 0.000 0.353 95 H C -0.692 174.708 175.328 0.120 0.000 1.136 95 H CA -1.093 55.061 56.048 0.178 0.000 1.193 95 H CB 2.229 32.072 29.762 0.135 0.000 1.558 95 H HN 0.723 nan 8.280 nan 0.000 0.515 96 T N -0.013 114.648 114.554 0.177 0.000 2.907 96 T HA 0.161 4.511 4.350 0.000 0.000 0.298 96 T C 0.513 175.269 174.700 0.093 0.000 1.017 96 T CA -0.888 61.264 62.100 0.086 0.000 1.118 96 T CB 0.942 69.816 68.868 0.009 0.000 0.948 96 T HN 0.180 nan 8.240 nan 0.000 0.531 97 V N 4.609 124.558 119.914 0.057 0.000 2.338 97 V HA 0.191 4.311 4.120 0.000 0.000 0.255 97 V C 0.812 176.930 176.094 0.040 0.000 1.082 97 V CA -0.863 61.462 62.300 0.042 0.000 0.951 97 V CB -0.640 31.198 31.823 0.025 0.000 1.102 97 V HN 0.715 nan 8.190 nan 0.000 0.489 98 R N 3.521 124.056 120.500 0.059 0.000 2.523 98 R HA 0.144 4.484 4.340 0.000 0.000 0.281 98 R C 1.333 177.670 176.300 0.062 0.000 0.969 98 R CA 0.765 56.914 56.100 0.082 0.000 1.093 98 R CB -0.553 29.840 30.300 0.155 0.000 0.917 98 R HN 1.141 nan 8.270 nan 0.000 0.408 99 G N 0.494 109.328 108.800 0.057 0.000 2.256 99 G HA2 -0.144 3.816 3.960 0.000 0.000 0.272 99 G HA3 -0.144 3.816 3.960 0.000 0.000 0.272 99 G C -0.176 174.743 174.900 0.031 0.000 1.076 99 G CA 0.257 45.384 45.100 0.045 0.000 0.882 99 G HN 0.877 nan 8.290 nan 0.000 0.497 100 A N -0.677 122.158 122.820 0.025 0.000 2.435 100 A HA 0.990 5.310 4.320 0.000 0.000 0.304 100 A C 0.744 178.336 177.584 0.014 0.000 1.064 100 A CA 0.303 52.350 52.037 0.017 0.000 0.727 100 A CB 1.296 20.305 19.000 0.014 0.000 1.284 100 A HN 1.516 nan 8.150 nan 0.000 0.415 101 L N 0.358 121.587 121.223 0.011 0.000 5.531 101 L HA -0.302 4.038 4.340 0.000 0.000 0.053 101 L C 0.996 177.872 176.870 0.011 0.000 2.831 101 L CA 2.534 57.379 54.840 0.009 0.000 1.552 101 L CB -1.248 40.814 42.059 0.005 0.000 2.889 101 L HN 0.864 nan 8.230 nan 0.000 0.964 102 D N -1.124 119.282 120.400 0.009 0.000 2.349 102 D HA 0.135 4.775 4.640 0.000 0.000 0.214 102 D C 0.488 176.796 176.300 0.014 0.000 1.063 102 D CA 0.327 54.334 54.000 0.011 0.000 0.847 102 D CB -0.189 40.617 40.800 0.010 0.000 0.933 102 D HN 0.342 nan 8.370 nan 0.000 0.513 103 C N 1.766 121.074 119.300 0.013 0.000 2.464 103 C HA 0.375 4.835 4.460 0.000 0.000 0.370 103 C C 1.149 176.161 174.990 0.036 0.000 1.267 103 C CA -0.596 58.433 59.018 0.019 0.000 1.781 103 C CB -1.081 26.667 27.740 0.014 0.000 2.431 103 C HN 0.246 nan 8.230 nan 0.000 0.556 104 S N 4.324 120.053 115.700 0.048 0.000 2.576 104 S HA 0.426 4.896 4.470 0.000 0.000 0.272 104 S C 0.496 175.137 174.600 0.068 0.000 1.352 104 S CA 0.338 58.571 58.200 0.054 0.000 1.021 104 S CB 0.529 63.765 63.200 0.061 0.000 0.887 104 S HN 1.134 nan 8.310 nan 0.000 0.542 105 G N 1.735 110.573 108.800 0.064 0.000 2.356 105 G HA2 0.494 4.454 3.960 0.000 0.000 0.298 105 G HA3 0.494 4.454 3.960 0.000 0.000 0.298 105 G C -0.388 174.560 174.900 0.081 0.000 1.145 105 G CA -0.722 44.427 45.100 0.082 0.000 0.850 105 G HN 0.871 nan 8.290 nan 0.000 0.487 106 V N 1.554 121.532 119.914 0.107 0.000 2.720 106 V HA -0.028 4.092 4.120 0.000 0.000 0.307 106 V C 0.989 177.099 176.094 0.027 0.000 1.071 106 V CA 0.146 62.483 62.300 0.061 0.000 1.199 106 V CB 0.466 32.304 31.823 0.025 0.000 0.900 106 V HN 0.805 nan 8.190 nan 0.000 0.494 107 K N 3.977 124.381 120.400 0.008 0.000 2.322 107 K HA 0.183 4.503 4.320 0.000 0.000 0.283 107 K C 0.498 177.092 176.600 -0.011 0.000 1.042 107 K CA -0.043 56.245 56.287 0.001 0.000 0.958 107 K CB 0.331 32.830 32.500 -0.003 0.000 0.984 107 K HN 0.822 nan 8.250 nan 0.000 0.473 108 D N 0.649 121.046 120.400 -0.004 0.000 2.229 108 D HA -0.204 4.436 4.640 0.000 0.000 0.162 108 D C -0.350 175.942 176.300 -0.012 0.000 1.436 108 D CA 1.007 55.002 54.000 -0.008 0.000 1.324 108 D CB -0.530 40.262 40.800 -0.013 0.000 1.258 108 D HN 0.600 nan 8.370 nan 0.000 0.477 109 R N 1.517 122.001 120.500 -0.025 0.000 2.474 109 R HA -0.087 4.253 4.340 0.000 0.000 0.290 109 R C 1.215 177.513 176.300 -0.004 0.000 0.918 109 R CA 1.015 57.093 56.100 -0.037 0.000 1.130 109 R CB 0.213 30.468 30.300 -0.075 0.000 0.881 109 R HN 0.390 nan 8.270 nan 0.000 0.416 110 K N 2.575 122.974 120.400 -0.001 0.000 2.440 110 K HA 0.105 4.425 4.320 0.000 0.000 0.207 110 K C 0.071 176.686 176.600 0.024 0.000 1.112 110 K CA 0.017 56.312 56.287 0.014 0.000 1.036 110 K CB 0.979 33.484 32.500 0.008 0.000 0.935 110 K HN 0.495 nan 8.250 nan 0.000 0.564 111 Q N 0.676 120.490 119.800 0.023 0.000 2.347 111 Q HA 0.401 4.741 4.340 0.000 0.000 0.262 111 Q C -0.562 175.485 176.000 0.077 0.000 0.980 111 Q CA -0.290 55.535 55.803 0.038 0.000 0.867 111 Q CB 1.750 30.503 28.738 0.025 0.000 1.242 111 Q HN 0.304 nan 8.270 nan 0.000 0.453 112 A N 2.938 125.811 122.820 0.088 0.000 2.914 112 A HA -0.255 4.065 4.320 0.000 0.000 0.280 112 A C 0.930 178.628 177.584 0.189 0.000 1.447 112 A CA 0.998 53.111 52.037 0.127 0.000 0.759 112 A CB -1.326 17.772 19.000 0.164 0.000 1.034 112 A HN 0.980 nan 8.150 nan 0.000 0.529 113 R N 0.583 121.164 120.500 0.136 0.000 2.148 113 R HA -0.113 4.227 4.340 0.000 0.000 0.227 113 R C 2.600 178.980 176.300 0.134 0.000 1.103 113 R CA 1.560 57.750 56.100 0.151 0.000 0.983 113 R CB -0.344 30.009 30.300 0.089 0.000 0.874 113 R HN 1.187 nan 8.270 nan 0.000 0.451 114 S N 1.395 117.144 115.700 0.081 0.000 2.374 114 S HA -0.167 4.303 4.470 0.000 0.000 0.227 114 S C 0.733 175.342 174.600 0.014 0.000 1.037 114 S CA 0.842 59.067 58.200 0.041 0.000 1.024 114 S CB -0.175 63.038 63.200 0.022 0.000 0.861 114 S HN 0.189 nan 8.310 nan 0.000 0.456 115 K N 0.873 121.266 120.400 -0.012 0.000 2.326 115 K HA 0.198 4.518 4.320 0.000 0.000 0.275 115 K C -0.670 175.876 176.600 -0.091 0.000 1.018 115 K CA -0.014 56.151 56.287 -0.204 0.000 0.962 115 K CB -0.037 32.239 32.500 -0.372 0.000 0.953 115 K HN 0.431 nan 8.250 nan 0.000 0.475 116 Y N -0.970 119.361 120.300 0.051 0.000 4.366 116 Y HA -0.201 4.349 4.550 0.000 0.000 0.236 116 Y C 0.829 176.753 175.900 0.040 0.000 1.142 116 Y CA 0.499 58.631 58.100 0.053 0.000 2.024 116 Y CB -2.595 35.898 38.460 0.054 0.000 1.621 116 Y HN 1.039 nan 8.280 nan 0.000 0.694 117 G N 0.502 109.372 108.800 0.116 0.000 2.530 117 G HA2 0.031 3.991 3.960 0.000 0.000 0.305 117 G HA3 0.031 3.991 3.960 0.000 0.000 0.305 117 G C -0.369 174.584 174.900 0.089 0.000 0.185 117 G CA 0.562 45.712 45.100 0.082 0.000 1.140 117 G HN 0.716 nan 8.290 nan 0.000 0.516 118 V N 3.832 123.794 119.914 0.081 0.000 2.668 118 V HA 0.362 4.482 4.120 0.000 0.000 0.304 118 V C 0.215 176.338 176.094 0.048 0.000 1.071 118 V CA -1.083 61.256 62.300 0.065 0.000 0.894 118 V CB 2.141 34.008 31.823 0.073 0.000 1.008 118 V HN 0.759 nan 8.190 nan 0.000 0.425 119 K N 3.064 123.486 120.400 0.036 0.000 2.144 119 K HA 0.470 4.790 4.320 0.000 0.000 0.270 119 K C 0.255 176.870 176.600 0.025 0.000 1.005 119 K CA -0.808 55.496 56.287 0.028 0.000 0.932 119 K CB 0.623 33.136 32.500 0.023 0.000 1.021 119 K HN 0.435 nan 8.250 nan 0.000 0.462 120 R N 3.204 123.717 120.500 0.022 0.000 2.584 120 R HA -0.063 4.277 4.340 0.000 0.000 0.315 120 R C -1.948 174.361 176.300 0.016 0.000 0.863 120 R CA -0.350 55.761 56.100 0.019 0.000 1.139 120 R CB -0.193 30.116 30.300 0.016 0.000 0.880 120 R HN 0.456 nan 8.270 nan 0.000 0.413 121 P HA -0.010 nan 4.420 nan 0.000 0.235 121 P C -0.763 176.543 177.300 0.010 0.000 1.720 121 P CA -0.062 63.046 63.100 0.012 0.000 1.003 121 P CB -0.320 31.387 31.700 0.011 0.000 1.968 122 K N 0.238 120.644 120.400 0.010 0.000 5.029 122 K HA -0.123 4.198 4.320 0.000 0.000 0.303 122 K C 0.866 177.470 176.600 0.007 0.000 0.753 122 K CA 0.201 56.492 56.287 0.008 0.000 0.889 122 K CB -1.516 30.988 32.500 0.007 0.000 1.950 122 K HN 0.458 nan 8.250 nan 0.000 0.390 123 A N 0.000 122.824 122.820 0.007 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.041 52.037 0.007 0.000 0.836 123 A CB 0.000 19.004 19.000 0.007 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486