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 1f3u_1_G DATA FIRST_RESID 2 DATA SEQUENCE AERGELDLTG AKQNTGVWLV KVPKYLSQQW AKASGRGEVG KLRIAKTQGR DATA SEQUENCE TEVSFTLNED LANIHDIGGK PASVSAPREH PFVLQSVGGQ TLTVFTESSS DATA SEQUENCE DKLSLEGIVV QRAECRPA 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 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 E N 1.981 122.182 120.200 0.002 0.000 2.312 3 E HA 0.571 4.921 4.350 -0.000 0.000 0.259 3 E C 0.366 176.967 176.600 0.002 0.000 1.122 3 E CA -0.927 55.474 56.400 0.002 0.000 0.922 3 E CB 0.745 30.445 29.700 -0.000 0.000 1.109 3 E HN 0.790 nan 8.360 nan 0.000 0.442 4 R N 0.249 120.751 120.500 0.003 0.000 2.640 4 R HA 0.193 4.533 4.340 -0.000 0.000 0.270 4 R C 0.672 176.973 176.300 0.001 0.000 1.024 4 R CA 0.531 56.634 56.100 0.005 0.000 1.085 4 R CB -0.169 30.134 30.300 0.005 0.000 0.963 4 R HN 0.961 nan 8.270 nan 0.000 0.426 5 G N 1.245 110.045 108.800 0.001 0.000 2.199 5 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.254 5 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.254 5 G C -0.000 174.891 174.900 -0.015 0.000 0.982 5 G CA 0.494 45.590 45.100 -0.008 0.000 0.632 5 G HN 0.849 nan 8.290 nan 0.000 0.529 6 E N 0.110 120.304 120.200 -0.009 0.000 2.283 6 E HA 0.589 4.938 4.350 -0.000 0.000 0.278 6 E C -0.369 176.223 176.600 -0.012 0.000 1.027 6 E CA -0.953 55.440 56.400 -0.012 0.000 0.843 6 E CB 0.762 30.459 29.700 -0.006 0.000 1.062 6 E HN 0.323 nan 8.360 nan 0.000 0.401 7 L N 5.048 126.258 121.223 -0.021 0.000 2.265 7 L HA 0.273 4.613 4.340 -0.000 0.000 0.289 7 L C -0.670 176.197 176.870 -0.006 0.000 1.033 7 L CA -0.343 54.484 54.840 -0.021 0.000 0.814 7 L CB 1.298 43.323 42.059 -0.057 0.000 1.203 7 L HN 0.571 nan 8.230 nan 0.000 0.423 8 D N 4.572 124.978 120.400 0.010 0.000 2.417 8 D HA 0.054 4.693 4.640 -0.000 0.000 0.250 8 D C 0.575 176.884 176.300 0.015 0.000 1.166 8 D CA 0.183 54.191 54.000 0.013 0.000 0.881 8 D CB 1.004 41.816 40.800 0.019 0.000 1.164 8 D HN 0.669 nan 8.370 nan 0.000 0.467 9 L N 3.223 124.451 121.223 0.009 0.000 2.667 9 L HA 0.019 4.359 4.340 -0.000 0.000 0.232 9 L C 2.192 179.070 176.870 0.014 0.000 1.138 9 L CA -0.183 54.663 54.840 0.010 0.000 0.921 9 L CB -0.024 42.037 42.059 0.003 0.000 1.180 9 L HN 0.363 nan 8.230 nan 0.000 0.487 10 T N 0.672 115.234 114.554 0.014 0.000 2.597 10 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 10 T C 2.020 176.729 174.700 0.015 0.000 1.053 10 T CA 2.028 64.135 62.100 0.013 0.000 1.165 10 T CB -0.565 68.309 68.868 0.011 0.000 0.863 10 T HN 0.573 nan 8.240 nan 0.000 0.427 11 G N 0.956 109.769 108.800 0.021 0.000 2.469 11 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.220 11 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.220 11 G C 1.713 176.628 174.900 0.026 0.000 1.136 11 G CA 1.045 46.160 45.100 0.024 0.000 0.759 11 G HN 0.656 nan 8.290 nan 0.000 0.562 12 A N -0.380 122.456 122.820 0.027 0.000 2.072 12 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 12 A C 2.301 179.896 177.584 0.019 0.000 1.156 12 A CA 1.285 53.338 52.037 0.026 0.000 0.701 12 A CB -0.084 18.931 19.000 0.024 0.000 0.816 12 A HN 0.179 nan 8.150 nan 0.000 0.458 13 K N 0.008 120.417 120.400 0.015 0.000 2.186 13 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 13 K C 1.440 178.046 176.600 0.011 0.000 1.052 13 K CA 0.952 57.246 56.287 0.011 0.000 0.965 13 K CB -0.110 32.395 32.500 0.009 0.000 0.746 13 K HN 0.647 nan 8.250 nan 0.000 0.457 14 Q N 0.496 120.304 119.800 0.012 0.000 2.320 14 Q HA 0.024 4.364 4.340 -0.000 0.000 0.201 14 Q C -0.399 175.609 176.000 0.013 0.000 0.910 14 Q CA -0.293 55.516 55.803 0.010 0.000 0.946 14 Q CB -0.062 28.681 28.738 0.008 0.000 1.062 14 Q HN 0.163 nan 8.270 nan 0.000 0.503 15 N N 1.532 120.242 118.700 0.017 0.000 2.705 15 N HA -0.133 4.607 4.740 -0.000 0.000 0.255 15 N C -1.368 174.156 175.510 0.024 0.000 1.008 15 N CA 0.734 53.797 53.050 0.022 0.000 0.742 15 N CB -0.831 37.669 38.487 0.021 0.000 0.906 15 N HN 0.097 nan 8.380 nan 0.000 0.541 16 T N 0.404 114.972 114.554 0.023 0.000 2.752 16 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 16 T C 1.024 175.742 174.700 0.031 0.000 0.923 16 T CA 0.134 62.246 62.100 0.019 0.000 1.112 16 T CB 1.083 69.959 68.868 0.013 0.000 0.884 16 T HN 0.451 nan 8.240 nan 0.000 0.525 17 G N 1.902 110.723 108.800 0.035 0.000 2.400 17 G HA2 0.608 4.568 3.960 -0.000 0.000 0.301 17 G HA3 0.608 4.568 3.960 -0.000 0.000 0.301 17 G C -0.275 174.659 174.900 0.058 0.000 1.154 17 G CA -0.623 44.516 45.100 0.064 0.000 0.852 17 G HN 0.826 nan 8.290 nan 0.000 0.511 18 V N -1.761 118.218 119.914 0.109 0.000 3.160 18 V HA 0.820 4.940 4.120 -0.000 0.000 0.310 18 V C -1.419 174.865 176.094 0.315 0.000 1.181 18 V CA -1.603 60.764 62.300 0.111 0.000 1.047 18 V CB 1.935 33.801 31.823 0.073 0.000 1.068 18 V HN 0.652 nan 8.190 nan 0.000 0.441 19 W N 1.300 122.619 121.300 0.032 0.000 2.578 19 W HA 0.825 5.485 4.660 -0.000 0.000 0.346 19 W C -0.658 175.879 176.519 0.030 0.000 1.075 19 W CA -1.255 56.117 57.345 0.045 0.000 1.233 19 W CB 1.770 31.279 29.460 0.082 0.000 1.358 19 W HN 0.669 nan 8.180 nan 0.000 0.574 20 L N 3.337 124.691 121.223 0.218 0.000 2.319 20 L HA 0.701 5.041 4.340 -0.000 0.000 0.281 20 L C -1.195 175.709 176.870 0.058 0.000 1.005 20 L CA -0.664 54.239 54.840 0.105 0.000 0.828 20 L CB 1.054 43.143 42.059 0.050 0.000 1.227 20 L HN 0.097 nan 8.230 nan 0.000 0.415 21 V N 4.762 124.704 119.914 0.047 0.000 2.588 21 V HA 0.450 4.569 4.120 -0.000 0.000 0.304 21 V C -0.159 175.875 176.094 -0.100 0.000 1.042 21 V CA -0.937 61.331 62.300 -0.052 0.000 0.877 21 V CB 1.726 33.541 31.823 -0.012 0.000 0.996 21 V HN 0.702 nan 8.190 nan 0.000 0.425 22 K N 3.223 123.526 120.400 -0.162 0.000 2.297 22 K HA 0.634 4.954 4.320 -0.000 0.000 0.286 22 K C -1.149 175.323 176.600 -0.214 0.000 1.053 22 K CA -0.235 55.961 56.287 -0.153 0.000 0.940 22 K CB 1.164 33.584 32.500 -0.134 0.000 1.019 22 K HN 0.533 nan 8.250 nan 0.000 0.475 23 V N 6.190 125.976 119.914 -0.214 0.000 2.604 23 V HA 0.340 4.460 4.120 -0.000 0.000 0.305 23 V C -2.240 173.646 176.094 -0.346 0.000 1.043 23 V CA -2.083 60.025 62.300 -0.320 0.000 0.888 23 V CB 1.527 33.119 31.823 -0.385 0.000 0.995 23 V HN 0.834 nan 8.190 nan 0.000 0.429 24 P HA 0.243 nan 4.420 nan 0.000 0.268 24 P C 0.594 177.609 177.300 -0.475 0.000 1.205 24 P CA -0.235 62.626 63.100 -0.397 0.000 0.771 24 P CB 0.698 32.080 31.700 -0.531 0.000 0.858 25 K N 1.720 121.961 120.400 -0.266 0.000 2.063 25 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 25 K C 1.975 178.443 176.600 -0.220 0.000 1.048 25 K CA 1.771 57.931 56.287 -0.213 0.000 0.928 25 K CB -0.548 31.898 32.500 -0.090 0.000 0.713 25 K HN 0.625 nan 8.250 nan 0.000 0.442 26 Y N 0.378 120.594 120.300 -0.140 0.000 2.274 26 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 26 Y C 1.903 177.687 175.900 -0.193 0.000 1.145 26 Y CA 0.627 58.655 58.100 -0.120 0.000 1.203 26 Y CB -0.605 37.819 38.460 -0.061 0.000 0.984 26 Y HN -0.075 nan 8.280 nan 0.000 0.533 27 L N 1.241 121.861 121.223 -1.006 0.000 2.095 27 L HA -0.058 4.282 4.340 -0.000 0.000 0.204 27 L C 2.565 178.778 176.870 -1.095 0.000 1.080 27 L CA 2.012 56.269 54.840 -0.972 0.000 0.759 27 L CB -1.159 40.164 42.059 -1.226 0.000 0.914 27 L HN 0.479 nan 8.230 nan 0.000 0.439 28 S N -1.738 113.351 115.700 -1.019 0.000 2.423 28 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 28 S C 1.886 176.289 174.600 -0.327 0.000 1.014 28 S CA 0.979 58.681 58.200 -0.831 0.000 0.965 28 S CB -0.549 62.345 63.200 -0.510 0.000 0.785 28 S HN 0.610 nan 8.310 nan 0.000 0.495 29 Q N 0.358 120.005 119.800 -0.256 0.000 2.119 29 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 29 Q C 2.399 178.377 176.000 -0.036 0.000 0.972 29 Q CA 1.251 56.999 55.803 -0.091 0.000 0.847 29 Q CB -0.112 28.597 28.738 -0.049 0.000 0.903 29 Q HN 0.506 nan 8.270 nan 0.000 0.433 30 Q N -0.750 119.004 119.800 -0.077 0.000 2.119 30 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 30 Q C 1.678 177.777 176.000 0.166 0.000 0.972 30 Q CA 0.967 56.790 55.803 0.034 0.000 0.847 30 Q CB -0.143 28.622 28.738 0.044 0.000 0.903 30 Q HN 0.510 nan 8.270 nan 0.000 0.433 31 W N 0.851 122.139 121.300 -0.020 0.000 2.363 31 W HA 0.006 4.666 4.660 0.000 0.000 0.296 31 W C 2.232 178.742 176.519 -0.014 0.000 1.212 31 W CA 0.815 58.147 57.345 -0.021 0.000 1.260 31 W CB -1.144 28.274 29.460 -0.070 0.000 1.131 31 W HN 0.139 nan 8.180 nan 0.000 0.530 32 A N 0.244 123.190 122.820 0.209 0.000 2.178 32 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 32 A C 1.744 179.380 177.584 0.087 0.000 1.157 32 A CA 1.267 53.373 52.037 0.116 0.000 0.689 32 A CB -0.631 18.411 19.000 0.070 0.000 0.787 32 A HN 0.333 nan 8.150 nan 0.000 0.465 33 K N 0.062 120.522 120.400 0.099 0.000 2.446 33 K HA 0.400 4.720 4.320 -0.000 0.000 0.203 33 K C 0.566 177.209 176.600 0.072 0.000 1.027 33 K CA 0.139 56.470 56.287 0.073 0.000 1.166 33 K CB 0.196 32.737 32.500 0.068 0.000 0.869 33 K HN 0.429 nan 8.250 nan 0.000 0.504 34 A N 1.236 124.104 122.820 0.080 0.000 2.386 34 A HA 0.237 4.556 4.320 -0.000 0.000 0.246 34 A C 0.022 177.626 177.584 0.033 0.000 1.089 34 A CA -0.113 51.958 52.037 0.057 0.000 0.790 34 A CB 0.363 19.388 19.000 0.041 0.000 1.042 34 A HN 0.189 nan 8.150 nan 0.000 0.497 35 S N -0.167 115.546 115.700 0.022 0.000 2.482 35 S HA 0.667 5.137 4.470 -0.000 0.000 0.303 35 S C 0.951 175.553 174.600 0.004 0.000 1.091 35 S CA -0.131 58.077 58.200 0.014 0.000 1.057 35 S CB 1.273 64.482 63.200 0.014 0.000 1.031 35 S HN 2.287 nan 8.310 nan 0.000 0.485 36 G N 3.441 112.242 108.800 0.002 0.000 2.677 36 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.321 36 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.321 36 G C 0.814 175.708 174.900 -0.010 0.000 1.181 36 G CA 0.643 45.741 45.100 -0.004 0.000 0.965 36 G HN 0.719 nan 8.290 nan 0.000 0.548 37 R N 2.146 122.637 120.500 -0.016 0.000 2.285 37 R HA 0.282 4.622 4.340 -0.000 0.000 0.213 37 R C 2.092 178.372 176.300 -0.033 0.000 1.068 37 R CA 1.341 57.426 56.100 -0.024 0.000 1.004 37 R CB -0.304 29.981 30.300 -0.027 0.000 0.873 37 R HN 1.998 nan 8.270 nan 0.000 0.467 38 G N 1.092 109.875 108.800 -0.029 0.000 2.159 38 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.227 38 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.227 38 G C -0.331 174.530 174.900 -0.064 0.000 0.986 38 G CA -0.379 44.695 45.100 -0.042 0.000 0.651 38 G HN 0.373 nan 8.290 nan 0.000 0.523 39 E N 0.068 120.239 120.200 -0.048 0.000 2.415 39 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 39 E C 1.517 178.098 176.600 -0.033 0.000 0.995 39 E CA 0.572 56.942 56.400 -0.051 0.000 0.915 39 E CB 1.214 30.894 29.700 -0.033 0.000 0.951 39 E HN 0.786 nan 8.360 nan 0.000 0.449 40 V N -0.001 119.886 119.914 -0.045 0.000 3.562 40 V HA 0.510 4.629 4.120 -0.000 0.000 0.270 40 V C 0.660 176.849 176.094 0.159 0.000 1.418 40 V CA 0.571 62.893 62.300 0.038 0.000 1.033 40 V CB 0.484 32.198 31.823 -0.182 0.000 0.820 40 V HN 0.748 nan 8.190 nan 0.000 0.441 41 G N 0.155 109.000 108.800 0.075 0.000 2.404 41 G HA2 0.352 4.312 3.960 -0.000 0.000 0.253 41 G HA3 0.352 4.312 3.960 -0.000 0.000 0.253 41 G C -1.901 172.918 174.900 -0.135 0.000 1.253 41 G CA -0.641 44.398 45.100 -0.103 0.000 0.917 41 G HN 0.170 nan 8.290 nan 0.000 0.480 42 K N -0.422 119.773 120.400 -0.342 0.000 2.422 42 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 42 K C -1.690 174.819 176.600 -0.153 0.000 0.933 42 K CA -0.771 55.408 56.287 -0.180 0.000 0.798 42 K CB 2.927 35.335 32.500 -0.154 0.000 1.238 42 K HN 0.440 nan 8.250 nan 0.000 0.428 43 L N 2.039 123.247 121.223 -0.025 0.000 2.313 43 L HA 0.432 4.771 4.340 -0.000 0.000 0.283 43 L C -0.450 176.389 176.870 -0.051 0.000 1.013 43 L CA -0.304 54.534 54.840 -0.003 0.000 0.816 43 L CB 1.203 43.265 42.059 0.005 0.000 1.236 43 L HN 0.534 nan 8.230 nan 0.000 0.419 44 R N 5.775 126.238 120.500 -0.061 0.000 2.387 44 R HA 0.628 4.968 4.340 -0.000 0.000 0.314 44 R C -1.452 174.833 176.300 -0.025 0.000 0.958 44 R CA -0.539 55.537 56.100 -0.041 0.000 0.846 44 R CB 0.903 31.181 30.300 -0.036 0.000 1.147 44 R HN 0.730 nan 8.270 nan 0.000 0.447 45 I N 3.781 124.352 120.570 0.002 0.000 2.411 45 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 45 I C -0.485 175.647 176.117 0.026 0.000 1.012 45 I CA -0.720 60.601 61.300 0.035 0.000 1.119 45 I CB 1.946 39.992 38.000 0.077 0.000 1.261 45 I HN 0.636 nan 8.210 nan 0.000 0.448 46 A N 7.101 129.936 122.820 0.025 0.000 2.287 46 A HA 0.670 4.990 4.320 -0.000 0.000 0.317 46 A C -0.576 177.023 177.584 0.025 0.000 1.220 46 A CA -0.654 51.395 52.037 0.020 0.000 0.835 46 A CB 0.715 19.724 19.000 0.015 0.000 1.180 46 A HN 0.673 nan 8.150 nan 0.000 0.500 47 K N 1.620 122.034 120.400 0.024 0.000 2.244 47 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 47 K C -0.218 176.393 176.600 0.018 0.000 0.951 47 K CA -0.434 55.868 56.287 0.024 0.000 0.826 47 K CB 2.086 34.603 32.500 0.028 0.000 1.108 47 K HN 0.841 nan 8.250 nan 0.000 0.433 48 T N -1.604 112.960 114.554 0.017 0.000 2.831 48 T HA 0.228 4.578 4.350 -0.000 0.000 0.287 48 T C -0.471 174.237 174.700 0.013 0.000 1.070 48 T CA -1.144 60.964 62.100 0.014 0.000 1.010 48 T CB 1.017 69.892 68.868 0.013 0.000 1.264 48 T HN 0.201 nan 8.240 nan 0.000 0.532 49 Q N 0.832 120.638 119.800 0.011 0.000 2.242 49 Q HA 0.341 4.681 4.340 -0.000 0.000 0.284 49 Q C 1.406 177.412 176.000 0.010 0.000 1.130 49 Q CA 1.445 57.255 55.803 0.011 0.000 0.940 49 Q CB -0.135 28.609 28.738 0.009 0.000 1.146 49 Q HN 1.369 nan 8.270 nan 0.000 0.388 50 G N 2.912 111.719 108.800 0.011 0.000 2.179 50 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 50 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 50 G C 0.192 175.098 174.900 0.010 0.000 1.010 50 G CA 0.791 45.898 45.100 0.010 0.000 0.736 50 G HN 0.567 nan 8.290 nan 0.000 0.513 51 R N -1.000 119.508 120.500 0.013 0.000 2.629 51 R HA 0.618 4.958 4.340 -0.000 0.000 0.266 51 R C -1.422 174.888 176.300 0.018 0.000 1.051 51 R CA -0.240 55.868 56.100 0.014 0.000 0.895 51 R CB 1.210 31.518 30.300 0.013 0.000 1.246 51 R HN 0.120 nan 8.270 nan 0.000 0.459 52 T N 2.419 116.984 114.554 0.019 0.000 2.921 52 T HA 0.354 4.704 4.350 -0.000 0.000 0.297 52 T C -1.512 173.204 174.700 0.027 0.000 1.013 52 T CA -0.817 61.298 62.100 0.025 0.000 0.990 52 T CB 1.613 70.499 68.868 0.030 0.000 1.023 52 T HN 0.370 nan 8.240 nan 0.000 0.447 53 E N 2.328 122.546 120.200 0.030 0.000 2.165 53 E HA 0.562 4.912 4.350 -0.000 0.000 0.266 53 E C -0.877 175.741 176.600 0.029 0.000 0.889 53 E CA -0.561 55.859 56.400 0.034 0.000 0.756 53 E CB 2.343 32.061 29.700 0.031 0.000 1.131 53 E HN 0.337 nan 8.360 nan 0.000 0.411 54 V N 2.005 121.936 119.914 0.029 0.000 2.555 54 V HA 0.641 4.761 4.120 -0.000 0.000 0.302 54 V C -0.033 176.007 176.094 -0.090 0.000 1.038 54 V CA -0.629 61.643 62.300 -0.047 0.000 0.887 54 V CB 1.800 33.578 31.823 -0.076 0.000 0.991 54 V HN 0.807 nan 8.190 nan 0.000 0.434 55 S N 3.491 119.090 115.700 -0.169 0.000 2.596 55 S HA 0.822 5.291 4.470 -0.000 0.000 0.270 55 S C -1.333 173.256 174.600 -0.018 0.000 1.155 55 S CA -0.685 57.496 58.200 -0.031 0.000 0.827 55 S CB 2.199 65.448 63.200 0.081 0.000 1.130 55 S HN 0.758 nan 8.310 nan 0.000 0.467 56 F N 0.949 120.946 119.950 0.078 0.000 2.532 56 F HA 0.764 5.291 4.527 -0.000 0.000 0.321 56 F C -0.915 175.025 175.800 0.233 0.000 1.089 56 F CA -0.040 58.039 58.000 0.133 0.000 0.926 56 F CB 2.284 41.457 39.000 0.289 0.000 1.168 56 F HN 0.739 nan 8.300 nan 0.000 0.459 57 T N 6.659 120.720 114.554 -0.821 0.000 2.879 57 T HA 0.449 4.798 4.350 -0.000 0.000 0.290 57 T C -0.415 173.813 174.700 -0.787 0.000 0.993 57 T CA -0.575 61.237 62.100 -0.480 0.000 0.975 57 T CB 1.352 70.095 68.868 -0.209 0.000 0.981 57 T HN 0.528 nan 8.240 nan 0.000 0.439 58 L N 3.910 124.960 121.223 -0.288 0.000 2.461 58 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 58 L C 1.437 178.271 176.870 -0.058 0.000 1.197 58 L CA -0.557 54.255 54.840 -0.045 0.000 0.836 58 L CB 0.305 42.494 42.059 0.217 0.000 1.105 58 L HN 0.756 nan 8.230 nan 0.000 0.477 59 N N 1.183 119.876 118.700 -0.011 0.000 2.399 59 N HA -0.014 4.726 4.740 -0.000 0.000 0.250 59 N C 0.599 176.117 175.510 0.013 0.000 1.272 59 N CA -0.480 52.561 53.050 -0.015 0.000 0.928 59 N CB 0.801 39.286 38.487 -0.003 0.000 1.158 59 N HN 0.748 nan 8.380 nan 0.000 0.463 60 E N 0.377 120.581 120.200 0.007 0.000 2.130 60 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 60 E C 0.379 176.992 176.600 0.021 0.000 0.998 60 E CA 1.513 57.924 56.400 0.018 0.000 0.806 60 E CB -0.200 29.510 29.700 0.016 0.000 0.738 60 E HN 0.560 nan 8.360 nan 0.000 0.459 61 D N 1.230 121.644 120.400 0.022 0.000 2.097 61 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 61 D C 2.191 178.505 176.300 0.023 0.000 0.989 61 D CA 1.024 55.038 54.000 0.023 0.000 0.827 61 D CB -0.228 40.587 40.800 0.025 0.000 0.966 61 D HN 0.248 nan 8.370 nan 0.000 0.456 62 L N 0.491 121.740 121.223 0.043 0.000 2.217 62 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 62 L C 2.387 179.269 176.870 0.019 0.000 1.107 62 L CA 0.653 55.529 54.840 0.060 0.000 0.783 62 L CB -0.247 41.892 42.059 0.133 0.000 0.919 62 L HN -0.040 nan 8.230 nan 0.000 0.442 63 A N -0.088 122.733 122.820 0.002 0.000 2.014 63 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 63 A C 1.854 179.259 177.584 -0.297 0.000 1.163 63 A CA 1.060 53.057 52.037 -0.068 0.000 0.652 63 A CB -0.368 18.638 19.000 0.009 0.000 0.808 63 A HN 0.391 nan 8.150 nan 0.000 0.449 64 N N 0.151 118.754 118.700 -0.161 0.000 2.573 64 N HA -0.004 4.736 4.740 -0.000 0.000 0.187 64 N C 0.201 175.599 175.510 -0.185 0.000 1.107 64 N CA 0.606 53.578 53.050 -0.130 0.000 0.918 64 N CB -0.153 38.351 38.487 0.029 0.000 0.966 64 N HN 0.501 nan 8.380 nan 0.000 0.448 65 I N 2.036 122.479 120.570 -0.212 0.000 2.206 65 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 65 I C -0.093 175.937 176.117 -0.145 0.000 1.156 65 I CA -0.281 60.962 61.300 -0.095 0.000 1.356 65 I CB -0.442 37.543 38.000 -0.025 0.000 1.494 65 I HN -0.080 nan 8.210 nan 0.000 0.601 66 H N 2.665 121.759 119.070 0.040 0.000 2.544 66 H HA 0.235 4.791 4.556 -0.000 0.000 0.365 66 H C 0.101 175.440 175.328 0.019 0.000 1.268 66 H CA -0.460 55.606 56.048 0.029 0.000 1.400 66 H CB 0.678 30.452 29.762 0.020 0.000 1.538 66 H HN 0.417 nan 8.280 nan 0.000 0.597 67 D N 0.651 121.138 120.400 0.145 0.000 2.451 67 D HA 0.134 4.774 4.640 -0.000 0.000 0.259 67 D C 0.280 176.616 176.300 0.059 0.000 1.201 67 D CA -0.533 53.509 54.000 0.070 0.000 1.028 67 D CB 1.177 41.996 40.800 0.031 0.000 1.095 67 D HN 0.362 nan 8.370 nan 0.000 0.539 68 I N 0.443 121.032 120.570 0.032 0.000 2.845 68 I HA 0.064 4.234 4.170 -0.000 0.000 0.290 68 I C 1.531 177.653 176.117 0.009 0.000 1.202 68 I CA 0.717 62.028 61.300 0.019 0.000 1.406 68 I CB -0.656 37.350 38.000 0.011 0.000 1.383 68 I HN 0.748 nan 8.210 nan 0.000 0.549 69 G N 4.685 113.486 108.800 0.002 0.000 2.246 69 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.273 69 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.273 69 G C 0.725 175.613 174.900 -0.020 0.000 1.055 69 G CA 0.165 45.257 45.100 -0.013 0.000 0.851 69 G HN 1.065 nan 8.290 nan 0.000 0.500 70 G N -0.668 108.125 108.800 -0.012 0.000 3.284 70 G HA2 0.349 4.308 3.960 -0.000 0.000 0.236 70 G HA3 0.349 4.308 3.960 -0.000 0.000 0.236 70 G C 0.686 175.495 174.900 -0.151 0.000 1.158 70 G CA -0.245 44.849 45.100 -0.009 0.000 0.774 70 G HN 0.348 nan 8.290 nan 0.000 0.545 71 K N 2.978 123.263 120.400 -0.192 0.000 2.402 71 K HA 0.194 4.513 4.320 -0.000 0.000 0.285 71 K C -1.887 174.604 176.600 -0.181 0.000 1.054 71 K CA -1.564 54.552 56.287 -0.284 0.000 1.001 71 K CB 0.893 33.288 32.500 -0.174 0.000 0.946 71 K HN 0.224 nan 8.250 nan 0.000 0.473 72 P HA -0.005 nan 4.420 nan 0.000 0.267 72 P C -0.118 177.145 177.300 -0.062 0.000 1.200 72 P CA -0.158 62.893 63.100 -0.081 0.000 0.772 72 P CB 0.657 32.331 31.700 -0.043 0.000 0.855 73 A N 1.498 124.294 122.820 -0.039 0.000 2.327 73 A HA 0.336 4.656 4.320 -0.000 0.000 0.228 73 A C 0.315 177.886 177.584 -0.022 0.000 1.275 73 A CA 0.183 52.202 52.037 -0.031 0.000 0.875 73 A CB -0.389 18.596 19.000 -0.024 0.000 0.925 73 A HN 0.517 nan 8.150 nan 0.000 0.493 74 S N -1.922 113.766 115.700 -0.020 0.000 2.552 74 S HA 0.297 4.767 4.470 -0.000 0.000 0.272 74 S C -0.715 173.881 174.600 -0.007 0.000 1.150 74 S CA -0.649 57.544 58.200 -0.012 0.000 0.849 74 S CB 1.572 64.767 63.200 -0.007 0.000 1.113 74 S HN 0.078 nan 8.310 nan 0.000 0.458 75 V N 3.462 123.374 119.914 -0.003 0.000 2.409 75 V HA 0.381 4.501 4.120 -0.000 0.000 0.270 75 V C 0.154 176.252 176.094 0.007 0.000 1.019 75 V CA 0.407 62.708 62.300 0.002 0.000 1.066 75 V CB -0.461 31.363 31.823 0.002 0.000 1.021 75 V HN 0.906 nan 8.190 nan 0.000 0.476 76 S N 4.093 119.801 115.700 0.013 0.000 2.569 76 S HA 0.876 5.346 4.470 -0.000 0.000 0.280 76 S C -0.319 174.296 174.600 0.025 0.000 1.111 76 S CA -0.538 57.672 58.200 0.017 0.000 0.887 76 S CB 1.961 65.171 63.200 0.016 0.000 1.095 76 S HN 0.982 nan 8.310 nan 0.000 0.476 77 A N 2.579 125.412 122.820 0.021 0.000 2.386 77 A HA 0.689 5.009 4.320 -0.000 0.000 0.248 77 A C -2.096 175.507 177.584 0.031 0.000 1.082 77 A CA -1.488 50.562 52.037 0.022 0.000 0.789 77 A CB -0.797 18.210 19.000 0.012 0.000 1.025 77 A HN 0.730 nan 8.150 nan 0.000 0.490 78 P HA 0.049 nan 4.420 nan 0.000 0.266 78 P C -0.712 176.614 177.300 0.042 0.000 1.193 78 P CA 0.031 63.162 63.100 0.051 0.000 0.770 78 P CB 0.377 32.101 31.700 0.041 0.000 0.836 79 R N 2.003 122.533 120.500 0.051 0.000 2.410 79 R HA 0.288 4.628 4.340 -0.000 0.000 0.288 79 R C 0.510 176.824 176.300 0.022 0.000 1.051 79 R CA -0.559 55.549 56.100 0.013 0.000 1.021 79 R CB 0.123 30.408 30.300 -0.026 0.000 1.032 79 R HN 0.531 nan 8.270 nan 0.000 0.481 80 E N 2.243 122.454 120.200 0.019 0.000 2.289 80 E HA 0.087 4.437 4.350 -0.000 0.000 0.278 80 E C -0.418 176.231 176.600 0.081 0.000 1.032 80 E CA -0.086 56.364 56.400 0.084 0.000 0.854 80 E CB 0.684 30.424 29.700 0.066 0.000 1.046 80 E HN 0.325 nan 8.360 nan 0.000 0.409 81 H N 4.919 124.132 119.070 0.238 0.000 2.741 81 H HA 0.172 4.728 4.556 -0.000 0.000 0.282 81 H C -2.079 173.457 175.328 0.348 0.000 1.122 81 H CA -2.052 54.177 56.048 0.302 0.000 1.293 81 H CB 0.589 30.598 29.762 0.411 0.000 1.415 81 H HN 0.323 nan 8.280 nan 0.000 0.472 82 P HA 0.044 nan 4.420 nan 0.000 0.275 82 P C -0.516 177.063 177.300 0.465 0.000 1.228 82 P CA -0.184 63.109 63.100 0.321 0.000 0.786 82 P CB 0.849 32.658 31.700 0.182 0.000 0.927 83 F N 1.129 121.145 119.950 0.110 0.000 2.399 83 F HA 0.270 4.797 4.527 -0.000 0.000 0.334 83 F C 0.473 176.285 175.800 0.020 0.000 1.097 83 F CA -1.060 56.981 58.000 0.068 0.000 1.076 83 F CB 1.382 40.418 39.000 0.060 0.000 1.162 83 F HN -0.019 nan 8.300 nan 0.000 0.495 84 V N 5.396 125.371 119.914 0.102 0.000 2.357 84 V HA 0.312 4.432 4.120 -0.000 0.000 0.284 84 V C -0.005 176.084 176.094 -0.009 0.000 1.018 84 V CA -0.832 61.492 62.300 0.040 0.000 0.841 84 V CB 1.246 33.071 31.823 0.004 0.000 0.991 84 V HN 0.467 nan 8.190 nan 0.000 0.437 85 L N 5.585 126.801 121.223 -0.011 0.000 2.380 85 L HA 0.432 4.772 4.340 -0.000 0.000 0.273 85 L C 0.213 177.044 176.870 -0.066 0.000 1.138 85 L CA 0.049 54.850 54.840 -0.066 0.000 0.832 85 L CB 0.424 42.440 42.059 -0.072 0.000 1.124 85 L HN 0.643 nan 8.230 nan 0.000 0.454 86 Q N 1.382 121.129 119.800 -0.088 0.000 2.433 86 Q HA 0.439 4.779 4.340 -0.000 0.000 0.279 86 Q C -0.870 175.090 176.000 -0.066 0.000 1.105 86 Q CA -0.716 55.047 55.803 -0.067 0.000 0.815 86 Q CB 2.482 31.180 28.738 -0.067 0.000 1.403 86 Q HN 0.637 nan 8.270 nan 0.000 0.435 87 S N -0.405 115.267 115.700 -0.046 0.000 2.652 87 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 87 S C 0.689 175.270 174.600 -0.032 0.000 1.243 87 S CA -0.634 57.544 58.200 -0.037 0.000 0.999 87 S CB 0.775 63.961 63.200 -0.024 0.000 0.973 87 S HN 0.455 nan 8.310 nan 0.000 0.544 88 V N 2.668 122.569 119.914 -0.022 0.000 3.611 88 V HA 0.274 4.394 4.120 -0.000 0.000 0.281 88 V C 1.672 177.762 176.094 -0.006 0.000 1.247 88 V CA 0.193 62.486 62.300 -0.012 0.000 1.198 88 V CB -2.198 29.625 31.823 -0.001 0.000 0.977 88 V HN 1.155 nan 8.190 nan 0.000 0.445 89 G N 1.352 110.146 108.800 -0.010 0.000 2.578 89 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.313 89 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.313 89 G C 0.539 175.438 174.900 -0.002 0.000 1.324 89 G CA -0.027 45.069 45.100 -0.006 0.000 0.955 89 G HN 1.342 nan 8.290 nan 0.000 0.541 90 G N 0.238 109.038 108.800 -0.000 0.000 4.232 90 G HA2 0.672 4.632 3.960 -0.000 0.000 0.304 90 G HA3 0.672 4.632 3.960 -0.000 0.000 0.304 90 G C -0.012 174.891 174.900 0.005 0.000 1.295 90 G CA 0.935 46.036 45.100 0.002 0.000 1.398 90 G HN 1.193 nan 8.290 nan 0.000 0.571 91 Q N -1.380 118.424 119.800 0.007 0.000 2.702 91 Q HA 0.432 4.772 4.340 -0.000 0.000 0.289 91 Q C -1.574 174.435 176.000 0.015 0.000 0.923 91 Q CA -0.957 54.852 55.803 0.010 0.000 0.787 91 Q CB 0.748 29.492 28.738 0.011 0.000 1.476 91 Q HN -0.029 nan 8.270 nan 0.000 0.402 92 T N 2.045 116.611 114.554 0.019 0.000 2.756 92 T HA 0.518 4.868 4.350 -0.000 0.000 0.290 92 T C -0.573 174.146 174.700 0.032 0.000 0.985 92 T CA -0.496 61.619 62.100 0.024 0.000 0.955 92 T CB 0.222 69.104 68.868 0.022 0.000 0.930 92 T HN 0.326 nan 8.240 nan 0.000 0.451 93 L N 4.372 125.618 121.223 0.038 0.000 2.287 93 L HA 0.600 4.940 4.340 -0.000 0.000 0.287 93 L C 0.798 177.705 176.870 0.061 0.000 1.022 93 L CA -0.785 54.085 54.840 0.049 0.000 0.814 93 L CB 1.405 43.490 42.059 0.042 0.000 1.217 93 L HN 0.672 nan 8.230 nan 0.000 0.420 94 T N 0.090 114.692 114.554 0.080 0.000 2.924 94 T HA 0.724 5.074 4.350 -0.000 0.000 0.291 94 T C -0.492 174.285 174.700 0.128 0.000 1.045 94 T CA -0.756 61.400 62.100 0.094 0.000 1.015 94 T CB 2.190 71.112 68.868 0.090 0.000 1.103 94 T HN 0.141 nan 8.240 nan 0.000 0.496 95 V N 3.163 123.148 119.914 0.118 0.000 2.459 95 V HA 0.717 4.837 4.120 -0.000 0.000 0.295 95 V C -0.606 175.593 176.094 0.175 0.000 1.029 95 V CA -0.880 61.480 62.300 0.099 0.000 0.874 95 V CB 0.711 32.557 31.823 0.039 0.000 0.985 95 V HN 0.937 nan 8.190 nan 0.000 0.438 96 F N 2.170 122.126 119.950 0.009 0.000 2.551 96 F HA 0.898 5.424 4.527 -0.000 0.000 0.316 96 F C -0.036 175.767 175.800 0.005 0.000 1.089 96 F CA -0.612 57.392 58.000 0.006 0.000 0.915 96 F CB 1.802 40.805 39.000 0.006 0.000 1.186 96 F HN 0.492 nan 8.300 nan 0.000 0.456 97 T N -0.379 114.229 114.554 0.090 0.000 2.918 97 T HA 0.559 4.909 4.350 -0.000 0.000 0.286 97 T C -1.177 173.575 174.700 0.087 0.000 1.026 97 T CA -0.715 61.373 62.100 -0.020 0.000 1.031 97 T CB 2.025 70.890 68.868 -0.005 0.000 1.046 97 T HN 0.938 nan 8.240 nan 0.000 0.479 98 E N 1.338 121.552 120.200 0.025 0.000 2.216 98 E HA 0.483 4.832 4.350 -0.000 0.000 0.260 98 E C -0.259 176.356 176.600 0.025 0.000 0.880 98 E CA -0.730 55.709 56.400 0.065 0.000 0.765 98 E CB 1.423 31.171 29.700 0.079 0.000 1.174 98 E HN 0.848 nan 8.360 nan 0.000 0.417 99 S N 2.292 118.009 115.700 0.029 0.000 2.681 99 S HA 0.153 4.623 4.470 -0.000 0.000 0.270 99 S C 1.282 175.890 174.600 0.013 0.000 1.209 99 S CA 0.037 58.246 58.200 0.015 0.000 0.988 99 S CB 1.422 64.631 63.200 0.015 0.000 1.006 99 S HN 0.603 nan 8.310 nan 0.000 0.558 100 S N 0.695 116.399 115.700 0.007 0.000 2.399 100 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 100 S C 1.662 176.268 174.600 0.009 0.000 1.022 100 S CA 1.039 59.243 58.200 0.007 0.000 0.983 100 S CB -1.253 61.949 63.200 0.003 0.000 0.803 100 S HN 1.084 nan 8.310 nan 0.000 0.480 101 S N 0.811 116.517 115.700 0.010 0.000 2.650 101 S HA 0.163 4.633 4.470 -0.000 0.000 0.219 101 S C -0.093 174.517 174.600 0.015 0.000 0.960 101 S CA 0.305 58.511 58.200 0.011 0.000 0.925 101 S CB -0.537 62.669 63.200 0.010 0.000 0.775 101 S HN 0.378 nan 8.310 nan 0.000 0.525 102 D N 0.188 120.599 120.400 0.020 0.000 3.076 102 D HA -0.135 4.505 4.640 -0.000 0.000 0.218 102 D C -0.305 176.015 176.300 0.033 0.000 1.156 102 D CA 1.066 55.082 54.000 0.027 0.000 0.921 102 D CB -1.506 39.308 40.800 0.023 0.000 1.113 102 D HN 0.540 nan 8.370 nan 0.000 0.418 103 K N 0.093 120.512 120.400 0.031 0.000 2.270 103 K HA 0.461 4.781 4.320 -0.000 0.000 0.276 103 K C 0.432 177.066 176.600 0.056 0.000 1.023 103 K CA -0.168 56.140 56.287 0.035 0.000 0.955 103 K CB 0.977 33.492 32.500 0.026 0.000 0.975 103 K HN 0.106 nan 8.250 nan 0.000 0.471 104 L N 1.657 122.916 121.223 0.061 0.000 2.329 104 L HA 0.400 4.740 4.340 -0.000 0.000 0.279 104 L C -0.432 176.488 176.870 0.083 0.000 1.014 104 L CA -0.524 54.376 54.840 0.101 0.000 0.814 104 L CB 1.961 44.071 42.059 0.085 0.000 1.257 104 L HN 0.591 nan 8.230 nan 0.000 0.424 105 S N 2.966 118.739 115.700 0.122 0.000 2.533 105 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 105 S C -0.761 173.917 174.600 0.130 0.000 1.143 105 S CA -0.689 57.565 58.200 0.090 0.000 0.891 105 S CB 1.916 65.153 63.200 0.062 0.000 1.105 105 S HN 0.391 nan 8.310 nan 0.000 0.468 106 L N 3.142 124.421 121.223 0.093 0.000 2.283 106 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 106 L C 1.150 178.067 176.870 0.077 0.000 1.073 106 L CA -0.188 54.715 54.840 0.106 0.000 0.822 106 L CB 0.535 42.631 42.059 0.063 0.000 1.186 106 L HN 0.776 nan 8.230 nan 0.000 0.436 107 E N 2.609 122.858 120.200 0.082 0.000 2.230 107 E HA 0.161 4.511 4.350 -0.000 0.000 0.192 107 E C 0.838 177.462 176.600 0.040 0.000 0.987 107 E CA 0.368 56.797 56.400 0.048 0.000 0.841 107 E CB 0.844 30.565 29.700 0.035 0.000 0.783 107 E HN 0.819 nan 8.360 nan 0.000 0.481 108 G N 0.244 109.075 108.800 0.052 0.000 2.342 108 G HA2 0.439 4.399 3.960 -0.000 0.000 0.297 108 G HA3 0.439 4.399 3.960 -0.000 0.000 0.297 108 G C -1.576 173.359 174.900 0.058 0.000 1.313 108 G CA -0.921 44.207 45.100 0.046 0.000 0.830 108 G HN -0.020 nan 8.290 nan 0.000 0.506 109 I N 0.350 120.955 120.570 0.058 0.000 2.509 109 I HA 0.400 4.569 4.170 -0.000 0.000 0.293 109 I C 0.083 176.247 176.117 0.079 0.000 1.020 109 I CA -1.194 60.144 61.300 0.064 0.000 1.088 109 I CB 2.222 40.254 38.000 0.054 0.000 1.267 109 I HN 0.213 nan 8.210 nan 0.000 0.430 110 V N 6.376 126.338 119.914 0.080 0.000 2.479 110 V HA -0.008 4.112 4.120 -0.000 0.000 0.281 110 V C 1.000 177.152 176.094 0.096 0.000 1.031 110 V CA 0.000 62.360 62.300 0.099 0.000 1.038 110 V CB 1.126 32.995 31.823 0.076 0.000 0.981 110 V HN 0.706 nan 8.190 nan 0.000 0.478 111 V N 1.657 121.655 119.914 0.141 0.000 3.643 111 V HA 0.425 4.545 4.120 -0.000 0.000 0.280 111 V C 0.172 176.310 176.094 0.074 0.000 1.351 111 V CA 0.254 62.625 62.300 0.118 0.000 1.073 111 V CB 0.283 32.198 31.823 0.154 0.000 0.863 111 V HN 0.776 nan 8.190 nan 0.000 0.436 112 Q N 0.704 120.526 119.800 0.037 0.000 2.352 112 Q HA 0.540 4.880 4.340 -0.000 0.000 0.270 112 Q C -1.226 174.663 176.000 -0.185 0.000 1.006 112 Q CA -0.372 55.325 55.803 -0.178 0.000 0.880 112 Q CB 2.155 30.555 28.738 -0.563 0.000 1.392 112 Q HN 0.518 nan 8.270 nan 0.000 0.401 113 R N 1.363 121.756 120.500 -0.178 0.000 2.711 113 R HA 1.011 5.351 4.340 -0.000 0.000 0.284 113 R C -1.182 175.006 176.300 -0.187 0.000 0.968 113 R CA -0.741 55.280 56.100 -0.132 0.000 0.924 113 R CB 2.183 32.437 30.300 -0.077 0.000 1.162 113 R HN 0.690 nan 8.270 nan 0.000 0.465 114 A N 1.172 123.888 122.820 -0.174 0.000 2.610 114 A HA 0.425 4.744 4.320 -0.000 0.000 0.291 114 A C -1.689 175.744 177.584 -0.252 0.000 1.086 114 A CA -0.699 51.218 52.037 -0.201 0.000 0.677 114 A CB 2.069 20.951 19.000 -0.196 0.000 1.278 114 A HN 0.720 nan 8.150 nan 0.000 0.414 115 E N 0.172 120.212 120.200 -0.266 0.000 2.191 115 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 115 E C -1.178 175.194 176.600 -0.380 0.000 0.881 115 E CA -0.499 55.737 56.400 -0.273 0.000 0.757 115 E CB 1.558 31.172 29.700 -0.144 0.000 1.147 115 E HN 0.813 nan 8.360 nan 0.000 0.414 116 C N 6.382 125.378 119.300 -0.507 0.000 2.373 116 C HA 0.429 4.889 4.460 -0.000 0.000 0.354 116 C C 0.020 174.953 174.990 -0.096 0.000 1.249 116 C CA -0.514 58.254 59.018 -0.416 0.000 1.784 116 C CB -0.678 26.794 27.740 -0.447 0.000 2.408 116 C HN 0.677 nan 8.230 nan 0.000 0.542 117 R N 5.518 126.057 120.500 0.065 0.000 2.457 117 R HA 0.397 4.737 4.340 -0.000 0.000 0.284 117 R C -2.473 173.958 176.300 0.218 0.000 1.024 117 R CA -1.651 54.511 56.100 0.102 0.000 1.025 117 R CB 0.830 31.184 30.300 0.090 0.000 1.063 117 R HN 0.543 nan 8.270 nan 0.000 0.493 118 P HA -0.009 nan 4.420 nan 0.000 0.268 118 P C -0.502 176.879 177.300 0.135 0.000 1.205 118 P CA 0.305 63.611 63.100 0.343 0.000 0.771 118 P CB 0.614 32.514 31.700 0.334 0.000 0.858 119 A N 0.000 122.779 122.820 -0.069 0.000 2.254 119 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 119 A CA 0.000 51.905 52.037 -0.220 0.000 0.836 119 A CB 0.000 18.688 19.000 -0.520 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486