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 1a62_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SELITLGENX GLENLARXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.492 175.510 -0.029 0.000 1.280 2 N CA 0.000 53.098 53.050 0.080 0.000 0.885 2 N CB 0.000 38.542 38.487 0.091 0.000 1.341 3 L N 0.997 122.171 121.223 -0.081 0.000 2.012 3 L HA -0.096 4.242 4.340 -0.004 0.000 0.210 3 L C 2.313 179.134 176.870 -0.083 0.000 1.073 3 L CA 2.977 57.729 54.840 -0.146 0.000 0.748 3 L CB -1.120 40.803 42.059 -0.226 0.000 0.891 3 L HN 0.981 nan 8.230 nan 0.000 0.431 4 T N -3.563 110.962 114.554 -0.049 0.000 2.821 4 T HA -0.228 4.119 4.350 -0.004 0.000 0.267 4 T C 1.794 176.476 174.700 -0.029 0.000 1.046 4 T CA 1.375 63.456 62.100 -0.031 0.000 1.139 4 T CB -0.543 68.314 68.868 -0.019 0.000 0.871 4 T HN 0.548 nan 8.240 nan 0.000 0.454 5 E N 0.790 120.972 120.200 -0.031 0.000 2.051 5 E HA -0.058 4.289 4.350 -0.004 0.000 0.192 5 E C 2.214 178.796 176.600 -0.031 0.000 0.991 5 E CA 1.057 57.440 56.400 -0.029 0.000 0.799 5 E CB -0.326 29.355 29.700 -0.031 0.000 0.748 5 E HN 0.550 nan 8.360 nan 0.000 0.449 6 L N 0.465 121.664 121.223 -0.040 0.000 2.046 6 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 6 L C 2.539 179.396 176.870 -0.022 0.000 1.077 6 L CA 1.286 56.104 54.840 -0.038 0.000 0.747 6 L CB -0.333 41.692 42.059 -0.056 0.000 0.896 6 L HN 0.079 nan 8.230 nan 0.000 0.432 7 K N -0.113 120.273 120.400 -0.023 0.000 2.209 7 K HA -0.125 4.193 4.320 -0.004 0.000 0.204 7 K C 1.269 177.866 176.600 -0.005 0.000 1.048 7 K CA 0.984 57.267 56.287 -0.008 0.000 0.940 7 K CB -0.078 32.417 32.500 -0.008 0.000 0.729 7 K HN 0.272 nan 8.250 nan 0.000 0.451 8 N N 0.376 119.069 118.700 -0.011 0.000 2.322 8 N HA -0.001 4.737 4.740 -0.004 0.000 0.194 8 N C -0.555 174.949 175.510 -0.009 0.000 1.126 8 N CA 0.403 53.448 53.050 -0.009 0.000 0.845 8 N CB 0.780 39.260 38.487 -0.013 0.000 0.976 8 N HN -0.006 nan 8.380 nan 0.000 0.475 9 T N 2.236 116.785 114.554 -0.009 0.000 2.837 9 T HA 0.351 4.699 4.350 -0.004 0.000 0.285 9 T C -2.489 172.209 174.700 -0.003 0.000 0.984 9 T CA -1.360 60.735 62.100 -0.008 0.000 1.049 9 T CB 2.007 70.867 68.868 -0.013 0.000 0.947 9 T HN -0.062 nan 8.240 nan 0.000 0.472 10 P HA 0.068 nan 4.420 nan 0.000 0.267 10 P C 1.024 178.326 177.300 0.003 0.000 1.200 10 P CA -0.218 62.882 63.100 0.001 0.000 0.772 10 P CB 0.456 32.156 31.700 -0.000 0.000 0.855 11 V N 2.169 122.087 119.914 0.006 0.000 2.332 11 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 11 V C 2.371 178.470 176.094 0.008 0.000 1.055 11 V CA 2.714 65.020 62.300 0.009 0.000 1.038 11 V CB -1.504 30.326 31.823 0.011 0.000 0.651 11 V HN 0.743 nan 8.190 nan 0.000 0.450 12 S N -0.084 115.619 115.700 0.006 0.000 2.399 12 S HA -0.247 4.221 4.470 -0.004 0.000 0.231 12 S C 1.795 176.398 174.600 0.005 0.000 1.022 12 S CA 1.731 59.934 58.200 0.006 0.000 0.983 12 S CB -0.459 62.744 63.200 0.004 0.000 0.803 12 S HN 0.736 nan 8.310 nan 0.000 0.480 13 E N 0.970 121.171 120.200 0.002 0.000 2.107 13 E HA 0.064 4.412 4.350 -0.004 0.000 0.191 13 E C 2.082 178.682 176.600 -0.000 0.000 0.982 13 E CA 0.950 57.350 56.400 -0.000 0.000 0.809 13 E CB -0.271 29.427 29.700 -0.003 0.000 0.756 13 E HN 0.519 nan 8.360 nan 0.000 0.459 14 L N 0.672 121.897 121.223 0.002 0.000 2.093 14 L HA -0.157 4.181 4.340 -0.004 0.000 0.208 14 L C 2.389 179.265 176.870 0.010 0.000 1.085 14 L CA 0.779 55.622 54.840 0.004 0.000 0.755 14 L CB -0.269 41.796 42.059 0.011 0.000 0.904 14 L HN 0.153 nan 8.230 nan 0.000 0.435 15 I N -0.555 120.022 120.570 0.012 0.000 2.179 15 I HA -0.297 3.871 4.170 -0.004 0.000 0.242 15 I C 2.507 178.632 176.117 0.012 0.000 1.088 15 I CA 1.561 62.870 61.300 0.014 0.000 1.357 15 I CB -0.450 37.557 38.000 0.012 0.000 1.051 15 I HN 0.237 nan 8.210 nan 0.000 0.409 16 T N 1.166 115.725 114.554 0.008 0.000 2.652 16 T HA -0.209 4.138 4.350 -0.004 0.000 0.267 16 T C 1.878 176.583 174.700 0.008 0.000 1.039 16 T CA 1.569 63.674 62.100 0.008 0.000 1.153 16 T CB -0.439 68.432 68.868 0.005 0.000 0.863 16 T HN 0.212 nan 8.240 nan 0.000 0.428 17 L N 1.354 122.579 121.223 0.003 0.000 2.042 17 L HA 0.016 4.354 4.340 -0.004 0.000 0.210 17 L C 2.490 179.365 176.870 0.008 0.000 1.076 17 L CA 2.167 57.006 54.840 -0.001 0.000 0.749 17 L CB -1.100 40.950 42.059 -0.015 0.000 0.893 17 L HN 0.296 nan 8.230 nan 0.000 0.432 18 G N -1.384 107.424 108.800 0.014 0.000 2.402 18 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.216 18 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.216 18 G C 1.412 176.329 174.900 0.028 0.000 1.162 18 G CA 0.676 45.791 45.100 0.026 0.000 0.777 18 G HN 0.539 nan 8.290 nan 0.000 0.539 19 E N 0.701 120.914 120.200 0.022 0.000 2.077 19 E HA -0.081 4.267 4.350 -0.004 0.000 0.193 19 E C 0.847 177.461 176.600 0.022 0.000 0.989 19 E CA 0.395 56.808 56.400 0.021 0.000 0.800 19 E CB -0.066 29.643 29.700 0.016 0.000 0.746 19 E HN 0.305 nan 8.360 nan 0.000 0.452 23 L N 0.583 121.826 121.223 0.033 0.000 2.352 23 L HA 0.798 5.135 4.340 -0.004 0.000 0.269 23 L C 0.171 177.056 176.870 0.026 0.000 1.034 23 L CA -0.870 53.990 54.840 0.033 0.000 0.806 23 L CB 1.720 43.804 42.059 0.041 0.000 1.244 23 L HN 0.097 nan 8.230 nan 0.000 0.447 24 E N -0.159 120.056 120.200 0.024 0.000 2.450 24 E HA 0.323 4.670 4.350 -0.004 0.000 0.272 24 E C -0.828 175.783 176.600 0.018 0.000 0.967 24 E CA -0.998 55.414 56.400 0.019 0.000 0.818 24 E CB 1.380 31.089 29.700 0.015 0.000 1.401 24 E HN 0.583 nan 8.360 nan 0.000 0.450 25 N N 0.329 119.038 118.700 0.014 0.000 2.710 25 N HA -0.234 4.504 4.740 -0.004 0.000 0.249 25 N C 0.579 176.098 175.510 0.015 0.000 1.059 25 N CA 0.053 53.111 53.050 0.013 0.000 0.720 25 N CB -0.991 37.502 38.487 0.010 0.000 0.983 25 N HN 0.380 nan 8.380 nan 0.000 0.544 26 L N -0.699 120.535 121.223 0.018 0.000 2.131 26 L HA -0.042 4.296 4.340 -0.004 0.000 0.206 26 L C 2.675 179.555 176.870 0.018 0.000 1.087 26 L CA 1.303 56.156 54.840 0.022 0.000 0.767 26 L CB -0.497 41.577 42.059 0.026 0.000 0.917 26 L HN 0.493 nan 8.230 nan 0.000 0.441 27 A N 0.882 123.711 122.820 0.014 0.000 1.958 27 A HA -0.205 4.113 4.320 -0.004 0.000 0.221 27 A C 1.672 179.262 177.584 0.009 0.000 1.178 27 A CA 1.286 53.329 52.037 0.011 0.000 0.642 27 A CB -0.678 18.328 19.000 0.009 0.000 0.816 27 A HN 0.494 nan 8.150 nan 0.000 0.453 31 K N 1.672 122.089 120.400 0.029 0.000 2.044 31 K HA -0.251 4.066 4.320 -0.004 0.000 0.210 31 K C 1.734 178.377 176.600 0.072 0.000 1.049 31 K CA 2.532 58.845 56.287 0.042 0.000 0.927 31 K CB 0.145 32.665 32.500 0.034 0.000 0.713 31 K HN 0.586 nan 8.250 nan 0.000 0.443 32 Q N -0.326 119.521 119.800 0.079 0.000 2.170 32 Q HA -0.201 4.137 4.340 -0.004 0.000 0.203 32 Q C 0.956 177.073 176.000 0.194 0.000 0.976 32 Q CA 1.680 57.569 55.803 0.145 0.000 0.858 32 Q CB -0.151 28.655 28.738 0.112 0.000 0.907 32 Q HN 0.326 nan 8.270 nan 0.000 0.433 33 D N 1.096 121.544 120.400 0.081 0.000 2.194 33 D HA 0.044 4.681 4.640 -0.004 0.000 0.204 33 D C 1.991 178.376 176.300 0.142 0.000 0.964 33 D CA 0.639 54.675 54.000 0.061 0.000 0.846 33 D CB -0.016 40.777 40.800 -0.013 0.000 0.962 33 D HN 0.311 nan 8.370 nan 0.000 0.490 34 I N 0.553 121.190 120.570 0.112 0.000 2.202 34 I HA -0.204 3.964 4.170 -0.004 0.000 0.242 34 I C 2.336 178.533 176.117 0.134 0.000 1.091 34 I CA 0.722 62.082 61.300 0.100 0.000 1.368 34 I CB -0.090 37.949 38.000 0.064 0.000 1.058 34 I HN -0.050 nan 8.210 nan 0.000 0.410 35 I N 0.012 120.671 120.570 0.149 0.000 2.226 35 I HA -0.321 3.847 4.170 -0.004 0.000 0.245 35 I C 2.447 178.675 176.117 0.185 0.000 1.100 35 I CA 1.629 63.002 61.300 0.121 0.000 1.374 35 I CB -0.314 37.739 38.000 0.088 0.000 1.057 35 I HN 0.083 nan 8.210 nan 0.000 0.413 36 F N 1.027 121.059 119.950 0.137 0.000 2.095 36 F HA -0.268 4.255 4.527 -0.006 0.000 0.298 36 F C 2.604 178.544 175.800 0.235 0.000 1.104 36 F CA 1.727 59.906 58.000 0.298 0.000 1.232 36 F CB -0.693 38.459 39.000 0.253 0.000 0.987 36 F HN 0.015 nan 8.300 nan 0.000 0.475 37 A N 0.149 123.169 122.820 0.334 0.000 1.883 37 A HA -0.184 4.133 4.320 -0.004 0.000 0.217 37 A C 2.270 179.949 177.584 0.158 0.000 1.186 37 A CA 1.914 54.072 52.037 0.203 0.000 0.624 37 A CB -1.125 17.958 19.000 0.138 0.000 0.822 37 A HN 0.406 nan 8.150 nan 0.000 0.444 38 I N -0.493 120.156 120.570 0.131 0.000 2.179 38 I HA -0.254 3.914 4.170 -0.004 0.000 0.242 38 I C 2.411 178.592 176.117 0.107 0.000 1.088 38 I CA 1.166 62.519 61.300 0.088 0.000 1.357 38 I CB -0.337 37.685 38.000 0.037 0.000 1.051 38 I HN 0.290 nan 8.210 nan 0.000 0.409 39 L N 0.554 121.843 121.223 0.110 0.000 2.046 39 L HA -0.240 4.098 4.340 -0.004 0.000 0.208 39 L C 2.615 179.623 176.870 0.229 0.000 1.077 39 L CA 1.444 56.363 54.840 0.132 0.000 0.747 39 L CB -0.538 41.522 42.059 0.000 0.000 0.896 39 L HN 0.226 nan 8.230 nan 0.000 0.432 40 K N 0.027 120.573 120.400 0.243 0.000 2.057 40 K HA -0.271 4.046 4.320 -0.004 0.000 0.207 40 K C 2.219 178.890 176.600 0.118 0.000 1.049 40 K CA 1.563 57.945 56.287 0.158 0.000 0.931 40 K CB -0.002 32.573 32.500 0.125 0.000 0.714 40 K HN 0.063 nan 8.250 nan 0.000 0.440 41 Q N -0.224 119.652 119.800 0.126 0.000 2.084 41 Q HA -0.214 4.124 4.340 -0.004 0.000 0.202 41 Q C 1.900 177.976 176.000 0.127 0.000 0.978 41 Q CA 2.033 57.899 55.803 0.105 0.000 0.844 41 Q CB -0.306 28.493 28.738 0.102 0.000 0.898 41 Q HN 0.503 nan 8.270 nan 0.000 0.426 42 H N -0.634 118.460 119.070 0.041 0.000 2.321 42 H HA 0.009 4.562 4.556 -0.004 0.000 0.300 42 H C 1.662 177.002 175.328 0.020 0.000 1.087 42 H CA 2.011 58.077 56.048 0.029 0.000 1.319 42 H CB -0.373 29.406 29.762 0.028 0.000 1.379 42 H HN 0.365 nan 8.280 nan 0.000 0.501 43 A N 0.380 123.250 122.820 0.084 0.000 1.933 43 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 43 A C 2.251 179.818 177.584 -0.028 0.000 1.175 43 A CA 1.836 53.874 52.037 0.002 0.000 0.628 43 A CB -0.398 18.632 19.000 0.051 0.000 0.814 43 A HN 0.388 nan 8.150 nan 0.000 0.444 44 K N 0.221 120.620 120.400 -0.001 0.000 2.280 44 K HA -0.019 4.299 4.320 -0.004 0.000 0.202 44 K C 1.692 178.274 176.600 -0.030 0.000 1.047 44 K CA 1.256 57.538 56.287 -0.009 0.000 0.942 44 K CB -0.061 32.445 32.500 0.009 0.000 0.739 44 K HN 0.435 nan 8.250 nan 0.000 0.457 45 S N -0.753 114.913 115.700 -0.056 0.000 2.603 45 S HA 0.111 4.579 4.470 -0.004 0.000 0.220 45 S C 1.064 175.600 174.600 -0.106 0.000 0.967 45 S CA 0.582 58.735 58.200 -0.078 0.000 0.920 45 S CB 0.468 63.608 63.200 -0.100 0.000 0.773 45 S HN 0.564 nan 8.310 nan 0.000 0.529 46 G N 1.678 110.415 108.800 -0.105 0.000 2.157 46 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.248 46 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.248 46 G C -0.314 174.507 174.900 -0.132 0.000 0.979 46 G CA -0.290 44.753 45.100 -0.095 0.000 0.650 46 G HN 0.474 nan 8.290 nan 0.000 0.529 47 E N 1.109 121.170 120.200 -0.232 0.000 2.277 47 E HA 0.398 4.746 4.350 -0.004 0.000 0.274 47 E C -0.484 176.013 176.600 -0.171 0.000 1.022 47 E CA -0.741 55.497 56.400 -0.270 0.000 0.853 47 E CB 1.070 30.351 29.700 -0.698 0.000 1.086 47 E HN 0.241 nan 8.360 nan 0.000 0.397 48 D N 1.727 122.058 120.400 -0.116 0.000 2.372 48 D HA 0.274 4.911 4.640 -0.004 0.000 0.243 48 D C 0.257 176.407 176.300 -0.250 0.000 1.121 48 D CA 0.049 53.904 54.000 -0.241 0.000 0.898 48 D CB 0.647 41.248 40.800 -0.332 0.000 1.202 48 D HN 0.323 nan 8.370 nan 0.000 0.428 49 I N -1.653 118.669 120.570 -0.414 0.000 2.647 49 I HA 0.586 4.754 4.170 -0.004 0.000 0.295 49 I C -1.016 174.800 176.117 -0.502 0.000 1.078 49 I CA -0.957 60.195 61.300 -0.247 0.000 1.048 49 I CB 1.511 39.495 38.000 -0.027 0.000 1.239 49 I HN -0.012 nan 8.210 nan 0.000 0.421 50 F N 2.482 122.427 119.950 -0.009 0.000 2.575 50 F HA 0.972 5.499 4.527 -0.001 0.000 0.330 50 F C 0.747 176.508 175.800 -0.066 0.000 1.056 50 F CA -0.696 57.289 58.000 -0.025 0.000 0.964 50 F CB 2.168 41.157 39.000 -0.018 0.000 1.258 50 F HN 0.753 nan 8.300 nan 0.000 0.484 51 G N -0.273 108.618 108.800 0.151 0.000 2.660 51 G HA2 0.597 4.555 3.960 -0.004 0.000 0.290 51 G HA3 0.597 4.555 3.960 -0.004 0.000 0.290 51 G C -2.433 172.496 174.900 0.048 0.000 1.432 51 G CA -0.746 44.379 45.100 0.042 0.000 0.807 51 G HN 0.762 nan 8.290 nan 0.000 0.485 52 D N -1.442 118.968 120.400 0.017 0.000 2.639 52 D HA 0.664 5.302 4.640 -0.004 0.000 0.271 52 D C -0.105 176.193 176.300 -0.002 0.000 1.254 52 D CA -0.083 53.921 54.000 0.008 0.000 0.810 52 D CB 1.657 42.464 40.800 0.012 0.000 1.351 52 D HN 1.683 nan 8.370 nan 0.000 0.427 53 G N -0.916 107.873 108.800 -0.018 0.000 2.313 53 G HA2 0.379 4.337 3.960 -0.004 0.000 0.296 53 G HA3 0.379 4.337 3.960 -0.004 0.000 0.296 53 G C -1.826 173.041 174.900 -0.054 0.000 1.356 53 G CA -0.541 44.542 45.100 -0.028 0.000 0.833 53 G HN 0.479 nan 8.290 nan 0.000 0.552 54 V N 0.786 120.650 119.914 -0.083 0.000 2.407 54 V HA 0.522 4.640 4.120 -0.004 0.000 0.278 54 V C 0.356 176.423 176.094 -0.044 0.000 1.037 54 V CA -0.550 61.688 62.300 -0.105 0.000 0.900 54 V CB 1.148 32.829 31.823 -0.236 0.000 0.983 54 V HN 0.799 nan 8.190 nan 0.000 0.459 55 L N 4.983 126.209 121.223 0.005 0.000 2.349 55 L HA 0.492 4.829 4.340 -0.004 0.000 0.275 55 L C 0.008 176.966 176.870 0.147 0.000 1.115 55 L CA 0.580 55.452 54.840 0.053 0.000 0.820 55 L CB 0.911 42.977 42.059 0.011 0.000 1.135 55 L HN 0.842 nan 8.230 nan 0.000 0.445 56 E N 5.233 125.530 120.200 0.162 0.000 2.244 56 E HA 0.373 4.721 4.350 -0.004 0.000 0.260 56 E C -1.383 175.257 176.600 0.067 0.000 0.884 56 E CA -0.561 55.947 56.400 0.180 0.000 0.777 56 E CB 1.026 30.900 29.700 0.290 0.000 1.197 56 E HN 0.698 nan 8.360 nan 0.000 0.416 57 I N 5.808 126.377 120.570 -0.002 0.000 2.352 57 I HA 0.199 4.367 4.170 -0.004 0.000 0.290 57 I C 0.342 176.388 176.117 -0.120 0.000 1.036 57 I CA -0.394 60.858 61.300 -0.079 0.000 1.336 57 I CB 0.576 38.532 38.000 -0.074 0.000 1.407 57 I HN 0.458 nan 8.210 nan 0.000 0.497 58 L N 5.360 126.442 121.223 -0.235 0.000 2.488 58 L HA 0.234 4.571 4.340 -0.004 0.000 0.249 58 L C 1.579 178.288 176.870 -0.269 0.000 1.151 58 L CA -0.522 54.165 54.840 -0.254 0.000 0.806 58 L CB 0.419 42.269 42.059 -0.348 0.000 1.261 58 L HN 0.645 nan 8.230 nan 0.000 0.484 59 Q N 0.103 119.783 119.800 -0.200 0.000 2.045 59 Q HA -0.240 4.098 4.340 -0.004 0.000 0.206 59 Q C 1.256 177.166 176.000 -0.149 0.000 0.991 59 Q CA 2.134 57.855 55.803 -0.136 0.000 0.851 59 Q CB -0.068 28.624 28.738 -0.078 0.000 0.911 59 Q HN 0.607 nan 8.270 nan 0.000 0.418 60 D N -1.534 118.740 120.400 -0.209 0.000 2.354 60 D HA -0.077 4.561 4.640 -0.004 0.000 0.216 60 D C 1.087 177.340 176.300 -0.079 0.000 0.970 60 D CA 1.271 55.212 54.000 -0.098 0.000 0.905 60 D CB -0.115 40.716 40.800 0.052 0.000 0.903 60 D HN 0.565 nan 8.370 nan 0.000 0.508 61 G N -0.755 107.923 108.800 -0.205 0.000 2.213 61 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.226 61 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.226 61 G C 0.323 175.178 174.900 -0.074 0.000 0.992 61 G CA 0.057 45.099 45.100 -0.098 0.000 0.632 61 G HN 0.381 nan 8.290 nan 0.000 0.511 62 F N 0.625 120.545 119.950 -0.050 0.000 2.457 62 F HA 0.916 5.443 4.527 0.000 0.000 0.330 62 F C 0.684 176.350 175.800 -0.222 0.000 1.069 62 F CA -1.055 56.853 58.000 -0.153 0.000 1.009 62 F CB 0.964 39.926 39.000 -0.064 0.000 1.276 62 F HN 0.396 nan 8.300 nan 0.000 0.492 63 G N -0.375 108.340 108.800 -0.141 0.000 3.022 63 G HA2 0.712 4.670 3.960 -0.004 0.000 0.284 63 G HA3 0.712 4.670 3.960 -0.004 0.000 0.284 63 G C -2.360 172.300 174.900 -0.401 0.000 1.375 63 G CA -0.925 44.059 45.100 -0.194 0.000 0.902 63 G HN 0.543 nan 8.290 nan 0.000 0.538 64 F N -0.956 119.012 119.950 0.030 0.000 2.619 64 F HA 0.524 5.050 4.527 -0.000 0.000 0.308 64 F C -0.260 175.541 175.800 0.002 0.000 1.097 64 F CA -0.650 57.358 58.000 0.014 0.000 0.953 64 F CB 2.315 41.324 39.000 0.015 0.000 1.287 64 F HN 0.173 nan 8.300 nan 0.000 0.446 65 L N 4.230 125.577 121.223 0.207 0.000 2.275 65 L HA 0.639 4.977 4.340 -0.004 0.000 0.288 65 L C -0.393 176.530 176.870 0.089 0.000 1.046 65 L CA -0.682 54.216 54.840 0.096 0.000 0.805 65 L CB 1.164 43.255 42.059 0.054 0.000 1.193 65 L HN 0.612 nan 8.230 nan 0.000 0.426 66 R N 1.535 122.047 120.500 0.019 0.000 2.778 66 R HA 0.564 4.901 4.340 -0.004 0.000 0.277 66 R C -0.528 175.734 176.300 -0.065 0.000 0.977 66 R CA -0.902 55.189 56.100 -0.016 0.000 0.950 66 R CB 1.366 31.643 30.300 -0.039 0.000 1.165 66 R HN 0.492 nan 8.270 nan 0.000 0.474 67 S N 0.725 116.398 115.700 -0.045 0.000 2.558 67 S HA 0.021 4.489 4.470 -0.004 0.000 0.288 67 S C 1.368 175.913 174.600 -0.092 0.000 1.318 67 S CA -0.084 58.088 58.200 -0.048 0.000 1.056 67 S CB 1.200 64.386 63.200 -0.024 0.000 0.853 67 S HN 0.784 nan 8.310 nan 0.000 0.505 68 A N 2.117 124.891 122.820 -0.076 0.000 1.972 68 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 68 A C 1.702 179.240 177.584 -0.077 0.000 1.169 68 A CA 1.671 53.653 52.037 -0.092 0.000 0.635 68 A CB -0.845 18.133 19.000 -0.037 0.000 0.810 68 A HN 0.949 nan 8.150 nan 0.000 0.446 69 D N -0.477 119.896 120.400 -0.045 0.000 2.363 69 D HA -0.075 4.563 4.640 -0.004 0.000 0.220 69 D C 1.626 177.911 176.300 -0.024 0.000 0.994 69 D CA 1.097 55.082 54.000 -0.025 0.000 0.890 69 D CB -0.443 40.349 40.800 -0.013 0.000 0.906 69 D HN 0.433 nan 8.370 nan 0.000 0.530 70 S N -0.745 114.928 115.700 -0.045 0.000 2.522 70 S HA -0.045 4.423 4.470 -0.004 0.000 0.227 70 S C 1.114 175.707 174.600 -0.012 0.000 0.986 70 S CA 0.292 58.475 58.200 -0.029 0.000 0.929 70 S CB -0.623 62.554 63.200 -0.039 0.000 0.769 70 S HN 0.143 nan 8.310 nan 0.000 0.529 71 S N 0.042 115.720 115.700 -0.038 0.000 3.521 71 S HA -0.229 4.239 4.470 -0.004 0.000 0.328 71 S C 0.005 174.734 174.600 0.214 0.000 1.165 71 S CA 0.950 59.187 58.200 0.062 0.000 0.941 71 S CB -2.309 60.944 63.200 0.088 0.000 0.951 71 S HN 0.935 nan 8.310 nan 0.000 0.539 72 Y N -4.428 115.884 120.300 0.019 0.000 4.838 72 Y HA -0.202 4.345 4.550 -0.005 0.000 0.247 72 Y C 0.311 176.220 175.900 0.016 0.000 1.009 72 Y CA 0.401 58.513 58.100 0.020 0.000 2.046 72 Y CB -1.608 36.862 38.460 0.018 0.000 1.549 72 Y HN 0.449 nan 8.280 nan 0.000 0.651 73 L N 1.311 122.599 121.223 0.107 0.000 2.331 73 L HA 0.696 5.034 4.340 -0.004 0.000 0.278 73 L C 0.803 177.697 176.870 0.040 0.000 1.106 73 L CA 0.193 55.075 54.840 0.070 0.000 0.824 73 L CB 0.766 42.854 42.059 0.047 0.000 1.142 73 L HN 0.210 nan 8.230 nan 0.000 0.443 74 A N 3.387 126.223 122.820 0.026 0.000 2.407 74 A HA 0.648 4.966 4.320 -0.004 0.000 0.248 74 A C 0.297 177.874 177.584 -0.011 0.000 1.082 74 A CA 0.443 52.465 52.037 -0.025 0.000 0.785 74 A CB -0.035 18.938 19.000 -0.045 0.000 1.020 74 A HN 0.912 nan 8.150 nan 0.000 0.489 75 G N 0.354 109.140 108.800 -0.022 0.000 2.692 75 G HA2 0.594 4.551 3.960 -0.004 0.000 0.291 75 G HA3 0.594 4.551 3.960 -0.004 0.000 0.291 75 G C -2.243 172.727 174.900 0.118 0.000 1.423 75 G CA -0.661 44.464 45.100 0.042 0.000 0.843 75 G HN 0.347 nan 8.290 nan 0.000 0.486 76 P HA -0.030 nan 4.420 nan 0.000 0.218 76 P C 0.592 178.150 177.300 0.429 0.000 1.149 76 P CA 1.282 64.514 63.100 0.220 0.000 0.817 76 P CB 0.165 31.900 31.700 0.059 0.000 0.785 77 D N -1.338 119.285 120.400 0.372 0.000 2.325 77 D HA 0.033 4.671 4.640 -0.004 0.000 0.225 77 D C -0.073 176.406 176.300 0.300 0.000 1.096 77 D CA -0.331 53.925 54.000 0.427 0.000 0.844 77 D CB -1.021 39.942 40.800 0.272 0.000 0.925 77 D HN 0.023 nan 8.370 nan 0.000 0.513 78 D N 0.675 121.235 120.400 0.266 0.000 2.443 78 D HA 0.125 4.763 4.640 -0.004 0.000 0.239 78 D C 0.330 176.828 176.300 0.330 0.000 1.136 78 D CA 0.072 54.165 54.000 0.155 0.000 0.879 78 D CB 0.938 41.622 40.800 -0.193 0.000 1.195 78 D HN 0.194 nan 8.370 nan 0.000 0.443 79 I N 2.762 123.525 120.570 0.321 0.000 2.315 79 I HA 0.082 4.250 4.170 -0.004 0.000 0.291 79 I C -0.095 176.248 176.117 0.378 0.000 1.006 79 I CA -0.952 60.554 61.300 0.344 0.000 1.265 79 I CB 0.595 38.709 38.000 0.189 0.000 1.387 79 I HN 0.290 nan 8.210 nan 0.000 0.475 80 Y N 7.633 128.077 120.300 0.240 0.000 2.442 80 Y HA 0.357 4.902 4.550 -0.008 0.000 0.330 80 Y C -0.567 175.270 175.900 -0.105 0.000 1.129 80 Y CA -0.144 57.881 58.100 -0.125 0.000 1.365 80 Y CB 0.692 39.097 38.460 -0.092 0.000 1.233 80 Y HN 0.256 nan 8.280 nan 0.000 0.529 81 V N 7.008 126.306 119.914 -1.027 0.000 2.444 81 V HA 0.292 4.409 4.120 -0.004 0.000 0.294 81 V C -0.276 175.226 176.094 -0.987 0.000 1.022 81 V CA -0.722 61.147 62.300 -0.719 0.000 0.850 81 V CB 1.343 32.968 31.823 -0.329 0.000 0.992 81 V HN 0.922 nan 8.190 nan 0.000 0.426 82 S N 5.283 120.592 115.700 -0.652 0.000 2.603 82 S HA 0.363 4.831 4.470 -0.004 0.000 0.268 82 S C -1.717 172.819 174.600 -0.106 0.000 1.317 82 S CA -0.915 57.106 58.200 -0.298 0.000 1.012 82 S CB 1.344 64.543 63.200 -0.002 0.000 0.926 82 S HN 0.509 nan 8.310 nan 0.000 0.539 83 P HA -0.086 nan 4.420 nan 0.000 0.218 83 P C 1.673 178.970 177.300 -0.004 0.000 1.149 83 P CA 1.510 64.621 63.100 0.019 0.000 0.817 83 P CB -0.191 31.549 31.700 0.066 0.000 0.785 84 S N -0.947 114.752 115.700 -0.001 0.000 2.383 84 S HA -0.179 4.288 4.470 -0.004 0.000 0.227 84 S C 2.058 176.634 174.600 -0.040 0.000 1.026 84 S CA 0.879 59.067 58.200 -0.020 0.000 0.981 84 S CB -1.169 62.025 63.200 -0.010 0.000 0.818 84 S HN 0.176 nan 8.310 nan 0.000 0.472 85 Q N 0.676 120.469 119.800 -0.013 0.000 2.123 85 Q HA 0.159 4.496 4.340 -0.004 0.000 0.199 85 Q C 2.126 178.170 176.000 0.074 0.000 0.966 85 Q CA 1.291 57.121 55.803 0.045 0.000 0.845 85 Q CB -0.363 28.416 28.738 0.067 0.000 0.907 85 Q HN 0.596 nan 8.270 nan 0.000 0.439 86 I N 0.162 120.742 120.570 0.017 0.000 2.226 86 I HA -0.295 3.873 4.170 -0.004 0.000 0.245 86 I C 2.265 178.388 176.117 0.010 0.000 1.100 86 I CA 1.214 62.527 61.300 0.021 0.000 1.374 86 I CB -0.119 37.870 38.000 -0.017 0.000 1.057 86 I HN 0.126 nan 8.210 nan 0.000 0.413 87 R N 0.097 120.580 120.500 -0.028 0.000 2.073 87 R HA -0.152 4.185 4.340 -0.004 0.000 0.229 87 R C 2.407 178.642 176.300 -0.109 0.000 1.120 87 R CA 1.028 57.098 56.100 -0.051 0.000 0.967 87 R CB -0.378 29.890 30.300 -0.052 0.000 0.862 87 R HN 0.140 nan 8.270 nan 0.000 0.436 88 R N 0.842 121.222 120.500 -0.200 0.000 2.103 88 R HA -0.138 4.199 4.340 -0.004 0.000 0.242 88 R C 0.781 176.733 176.300 -0.581 0.000 1.142 88 R CA 1.720 57.544 56.100 -0.459 0.000 0.960 88 R CB -0.297 29.591 30.300 -0.687 0.000 0.858 88 R HN 0.164 nan 8.270 nan 0.000 0.439 89 F N 0.301 120.238 119.950 -0.022 0.000 2.668 89 F HA 0.345 4.870 4.527 -0.003 0.000 0.301 89 F C 0.203 175.988 175.800 -0.025 0.000 1.106 89 F CA -0.451 57.535 58.000 -0.022 0.000 1.289 89 F CB -0.558 38.426 39.000 -0.027 0.000 1.006 89 F HN 0.134 nan 8.300 nan 0.000 0.535 90 N N 2.164 120.911 118.700 0.079 0.000 2.686 90 N HA -0.213 4.525 4.740 -0.004 0.000 0.261 90 N C -0.524 175.020 175.510 0.057 0.000 1.001 90 N CA -0.145 52.932 53.050 0.046 0.000 0.764 90 N CB -0.560 37.947 38.487 0.034 0.000 0.898 90 N HN 0.324 nan 8.380 nan 0.000 0.544 91 L N 0.624 121.884 121.223 0.063 0.000 2.439 91 L HA 0.286 4.624 4.340 -0.004 0.000 0.269 91 L C 1.043 177.920 176.870 0.012 0.000 1.179 91 L CA 0.173 55.036 54.840 0.039 0.000 0.828 91 L CB 0.768 42.850 42.059 0.039 0.000 1.106 91 L HN 0.253 nan 8.230 nan 0.000 0.467 92 R N 0.121 120.623 120.500 0.003 0.000 2.750 92 R HA 0.361 4.699 4.340 -0.004 0.000 0.281 92 R C -0.828 175.478 176.300 0.010 0.000 0.972 92 R CA -0.615 55.486 56.100 0.002 0.000 0.912 92 R CB 1.977 32.279 30.300 0.002 0.000 1.187 92 R HN 0.583 nan 8.270 nan 0.000 0.464 93 T N 1.465 116.027 114.554 0.013 0.000 2.934 93 T HA 0.234 4.581 4.350 -0.004 0.000 0.306 93 T C 1.069 175.812 174.700 0.072 0.000 1.042 93 T CA 1.590 63.717 62.100 0.045 0.000 1.145 93 T CB 0.884 69.757 68.868 0.009 0.000 0.982 93 T HN 0.871 nan 8.240 nan 0.000 0.544 94 G N 3.004 111.894 108.800 0.150 0.000 2.213 94 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.236 94 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.236 94 G C -0.099 174.835 174.900 0.057 0.000 0.991 94 G CA -0.260 44.935 45.100 0.159 0.000 0.629 94 G HN 0.675 nan 8.290 nan 0.000 0.517 95 D N 1.256 121.664 120.400 0.014 0.000 2.372 95 D HA 0.521 5.159 4.640 -0.004 0.000 0.243 95 D C 0.443 176.682 176.300 -0.102 0.000 1.121 95 D CA 0.656 54.622 54.000 -0.057 0.000 0.898 95 D CB 1.045 41.810 40.800 -0.058 0.000 1.202 95 D HN 0.055 nan 8.370 nan 0.000 0.428 96 T N 3.028 117.453 114.554 -0.215 0.000 2.767 96 T HA 0.439 4.787 4.350 -0.004 0.000 0.288 96 T C 0.051 174.580 174.700 -0.284 0.000 0.963 96 T CA -0.571 61.367 62.100 -0.270 0.000 1.019 96 T CB 0.491 69.072 68.868 -0.479 0.000 0.923 96 T HN 0.110 nan 8.240 nan 0.000 0.468 97 I N 3.081 123.546 120.570 -0.176 0.000 2.689 97 I HA 0.616 4.783 4.170 -0.004 0.000 0.299 97 I C 0.179 176.238 176.117 -0.096 0.000 1.059 97 I CA -0.878 60.333 61.300 -0.148 0.000 1.055 97 I CB 1.948 39.885 38.000 -0.104 0.000 1.243 97 I HN 0.711 nan 8.210 nan 0.000 0.425 98 S N 2.739 118.388 115.700 -0.084 0.000 2.546 98 S HA 0.996 5.464 4.470 -0.004 0.000 0.274 98 S C -0.561 174.042 174.600 0.005 0.000 1.121 98 S CA -0.248 57.940 58.200 -0.020 0.000 0.887 98 S CB 2.819 66.012 63.200 -0.012 0.000 1.094 98 S HN 1.302 nan 8.310 nan 0.000 0.474 99 G N 1.472 110.326 108.800 0.091 0.000 2.323 99 G HA2 0.344 4.301 3.960 -0.004 0.000 0.291 99 G HA3 0.344 4.301 3.960 -0.004 0.000 0.291 99 G C -1.988 173.032 174.900 0.199 0.000 1.278 99 G CA -1.008 44.176 45.100 0.139 0.000 0.860 99 G HN 0.749 nan 8.290 nan 0.000 0.504 100 K N 0.335 120.785 120.400 0.083 0.000 2.218 100 K HA 0.552 4.870 4.320 -0.004 0.000 0.276 100 K C 0.130 176.699 176.600 -0.052 0.000 1.022 100 K CA -0.103 56.109 56.287 -0.126 0.000 0.946 100 K CB 1.345 33.740 32.500 -0.174 0.000 1.000 100 K HN 0.582 nan 8.250 nan 0.000 0.468 101 I N -0.904 119.623 120.570 -0.071 0.000 3.108 101 I HA 0.608 4.776 4.170 -0.004 0.000 0.312 101 I C -0.818 175.342 176.117 0.072 0.000 1.095 101 I CA -1.471 59.856 61.300 0.045 0.000 1.000 101 I CB 2.195 40.247 38.000 0.087 0.000 1.229 101 I HN 0.575 nan 8.210 nan 0.000 0.454 102 R N 1.635 122.225 120.500 0.150 0.000 2.795 102 R HA 0.718 5.055 4.340 -0.004 0.000 0.275 102 R C -3.087 173.265 176.300 0.087 0.000 0.981 102 R CA -1.862 54.302 56.100 0.106 0.000 0.917 102 R CB 1.595 31.916 30.300 0.035 0.000 1.202 102 R HN 0.360 nan 8.270 nan 0.000 0.469 103 P HA 0.182 nan 4.420 nan 0.000 0.274 103 P C -2.455 174.587 177.300 -0.430 0.000 1.231 103 P CA -1.595 61.135 63.100 -0.617 0.000 0.790 103 P CB 0.344 31.854 31.700 -0.317 0.000 0.951 104 P HA 0.155 nan 4.420 nan 0.000 0.269 104 P C -0.036 177.175 177.300 -0.149 0.000 1.209 104 P CA 0.238 63.203 63.100 -0.224 0.000 0.776 104 P CB 0.859 32.465 31.700 -0.156 0.000 0.876 105 K N 0.811 121.152 120.400 -0.099 0.000 2.362 105 K HA 0.182 4.500 4.320 -0.004 0.000 0.245 105 K C 0.485 177.046 176.600 -0.065 0.000 1.040 105 K CA -0.681 55.563 56.287 -0.073 0.000 0.961 105 K CB 0.378 32.843 32.500 -0.058 0.000 1.252 105 K HN 0.428 nan 8.250 nan 0.000 0.503 106 E N 0.679 120.848 120.200 -0.052 0.000 2.498 106 E HA -0.033 4.315 4.350 -0.004 0.000 0.252 106 E C 0.600 177.168 176.600 -0.053 0.000 1.025 106 E CA 0.784 57.155 56.400 -0.048 0.000 0.938 106 E CB 0.383 30.061 29.700 -0.037 0.000 0.947 106 E HN 0.896 nan 8.360 nan 0.000 0.478 107 G N 3.782 112.546 108.800 -0.060 0.000 2.254 107 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.225 107 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.225 107 G C 0.282 175.133 174.900 -0.081 0.000 1.003 107 G CA -0.172 44.889 45.100 -0.065 0.000 0.622 107 G HN 0.517 nan 8.290 nan 0.000 0.507 108 E N -0.196 119.953 120.200 -0.085 0.000 2.390 108 E HA 0.540 4.888 4.350 -0.004 0.000 0.261 108 E C 1.167 177.693 176.600 -0.125 0.000 1.076 108 E CA -0.194 56.148 56.400 -0.097 0.000 0.905 108 E CB 1.157 30.804 29.700 -0.088 0.000 0.984 108 E HN 0.293 nan 8.360 nan 0.000 0.427 109 R N 1.175 121.573 120.500 -0.169 0.000 2.225 109 R HA 0.088 4.425 4.340 -0.004 0.000 0.194 109 R C -0.223 175.885 176.300 -0.319 0.000 0.949 109 R CA 0.517 56.412 56.100 -0.342 0.000 1.088 109 R CB 0.431 30.374 30.300 -0.595 0.000 1.106 109 R HN 0.431 nan 8.270 nan 0.000 0.566 110 Y N -1.148 119.239 120.300 0.144 0.000 2.528 110 Y HA 0.385 4.930 4.550 -0.008 0.000 0.335 110 Y C -0.341 175.663 175.900 0.174 0.000 1.093 110 Y CA -1.378 56.891 58.100 0.281 0.000 1.134 110 Y CB 0.750 39.451 38.460 0.401 0.000 1.253 110 Y HN -0.217 nan 8.280 nan 0.000 0.478 111 F N 1.197 121.352 119.950 0.341 0.000 2.459 111 F HA 0.487 5.013 4.527 -0.001 0.000 0.346 111 F C 0.464 176.400 175.800 0.226 0.000 1.128 111 F CA 0.033 58.111 58.000 0.130 0.000 1.268 111 F CB 0.583 39.558 39.000 -0.042 0.000 1.161 111 F HN 0.511 nan 8.300 nan 0.000 0.583 112 A N 3.461 126.469 122.820 0.312 0.000 2.374 112 A HA 0.637 4.954 4.320 -0.004 0.000 0.317 112 A C -1.471 176.233 177.584 0.200 0.000 1.094 112 A CA -0.841 51.373 52.037 0.294 0.000 0.765 112 A CB 1.197 20.361 19.000 0.273 0.000 1.268 112 A HN 0.654 nan 8.150 nan 0.000 0.438 113 L N 1.965 123.274 121.223 0.143 0.000 2.462 113 L HA 0.230 4.567 4.340 -0.004 0.000 0.272 113 L C 0.758 177.672 176.870 0.074 0.000 1.166 113 L CA 0.127 55.015 54.840 0.079 0.000 0.880 113 L CB 0.729 42.803 42.059 0.026 0.000 1.142 113 L HN 0.797 nan 8.230 nan 0.000 0.473 114 L N 4.269 125.526 121.223 0.056 0.000 2.269 114 L HA 0.314 4.652 4.340 -0.004 0.000 0.200 114 L C 0.384 177.284 176.870 0.049 0.000 1.069 114 L CA 0.896 55.763 54.840 0.044 0.000 0.804 114 L CB -0.125 41.942 42.059 0.014 0.000 0.987 114 L HN 0.707 nan 8.230 nan 0.000 0.468 115 K N -0.503 119.922 120.400 0.041 0.000 2.513 115 K HA 0.432 4.750 4.320 -0.004 0.000 0.251 115 K C -1.637 174.975 176.600 0.021 0.000 0.939 115 K CA -0.695 55.626 56.287 0.056 0.000 0.793 115 K CB 2.008 34.537 32.500 0.048 0.000 1.241 115 K HN -0.190 nan 8.250 nan 0.000 0.431 116 V N 5.024 124.925 119.914 -0.023 0.000 2.427 116 V HA 0.064 4.181 4.120 -0.004 0.000 0.268 116 V C 0.499 176.453 176.094 -0.232 0.000 1.046 116 V CA -0.288 61.891 62.300 -0.202 0.000 0.970 116 V CB 0.868 32.366 31.823 -0.542 0.000 1.001 116 V HN 0.778 nan 8.190 nan 0.000 0.476 117 N N 3.218 121.840 118.700 -0.130 0.000 2.436 117 N HA 0.113 4.851 4.740 -0.004 0.000 0.178 117 N C 0.395 175.828 175.510 -0.128 0.000 1.026 117 N CA 0.608 53.607 53.050 -0.084 0.000 0.880 117 N CB 0.529 39.027 38.487 0.017 0.000 1.061 117 N HN 0.719 nan 8.380 nan 0.000 0.434 118 E N -0.182 119.930 120.200 -0.147 0.000 2.331 118 E HA 0.435 4.783 4.350 -0.004 0.000 0.275 118 E C -1.349 175.125 176.600 -0.211 0.000 0.895 118 E CA -0.556 55.754 56.400 -0.149 0.000 0.753 118 E CB 3.227 32.880 29.700 -0.079 0.000 1.216 118 E HN -0.289 nan 8.360 nan 0.000 0.434 119 V N 3.328 123.110 119.914 -0.220 0.000 2.444 119 V HA 0.216 4.334 4.120 -0.004 0.000 0.294 119 V C -0.111 175.819 176.094 -0.273 0.000 1.022 119 V CA -0.910 61.246 62.300 -0.240 0.000 0.850 119 V CB 1.284 32.993 31.823 -0.191 0.000 0.992 119 V HN 0.751 nan 8.190 nan 0.000 0.426 120 N N 5.028 123.447 118.700 -0.469 0.000 2.725 120 N HA -0.245 4.492 4.740 -0.004 0.000 0.251 120 N C 0.232 175.429 175.510 -0.522 0.000 1.031 120 N CA 1.122 53.776 53.050 -0.660 0.000 0.720 120 N CB -1.023 37.320 38.487 -0.240 0.000 0.930 120 N HN 0.901 nan 8.380 nan 0.000 0.543 121 F N -3.556 116.371 119.950 -0.037 0.000 3.048 121 F HA -0.293 4.232 4.527 -0.002 0.000 0.287 121 F C 0.713 176.491 175.800 -0.038 0.000 0.796 121 F CA 1.056 59.033 58.000 -0.038 0.000 1.111 121 F CB -1.655 37.326 39.000 -0.031 0.000 1.320 121 F HN 0.262 nan 8.300 nan 0.000 0.430 122 D N 0.537 120.952 120.400 0.025 0.000 2.493 122 D HA 0.375 5.013 4.640 -0.004 0.000 0.239 122 D C -0.509 175.771 176.300 -0.033 0.000 1.049 122 D CA -0.923 53.087 54.000 0.017 0.000 1.008 122 D CB 1.176 41.988 40.800 0.021 0.000 1.398 122 D HN 0.159 nan 8.370 nan 0.000 0.513 123 K N 1.077 121.465 120.400 -0.020 0.000 2.448 123 K HA 0.175 4.493 4.320 -0.004 0.000 0.278 123 K C -2.058 174.509 176.600 -0.056 0.000 1.009 123 K CA -0.928 55.337 56.287 -0.037 0.000 0.995 123 K CB 0.426 32.922 32.500 -0.007 0.000 0.917 123 K HN 0.082 nan 8.250 nan 0.000 0.481 124 P HA -0.123 nan 4.420 nan 0.000 0.247 124 P C -0.959 176.373 177.300 0.054 0.000 1.215 124 P CA 1.068 64.080 63.100 -0.147 0.000 0.752 124 P CB -0.007 31.388 31.700 -0.509 0.000 0.927 125 E N 0.000 120.225 120.200 0.041 0.000 2.725 125 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 125 E CA 0.000 56.438 56.400 0.063 0.000 0.976 125 E CB 0.000 29.734 29.700 0.057 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440