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 1kvo_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.564 175.510 0.090 0.000 1.280 1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 1 N CB 0.000 38.432 38.487 -0.091 0.000 1.341 2 L N 0.142 121.399 121.223 0.057 0.000 2.201 2 L HA 0.004 4.344 4.340 0.000 0.000 0.212 2 L C 1.681 178.635 176.870 0.139 0.000 1.105 2 L CA 0.794 55.733 54.840 0.165 0.000 0.775 2 L CB -0.422 41.678 42.059 0.068 0.000 0.913 2 L HN 0.458 nan 8.230 nan 0.000 0.440 3 V N 0.229 120.165 119.914 0.037 0.000 2.283 3 V HA -0.248 3.872 4.120 0.000 0.000 0.243 3 V C 1.975 178.142 176.094 0.122 0.000 1.039 3 V CA 2.116 64.440 62.300 0.040 0.000 1.016 3 V CB -0.812 31.000 31.823 -0.019 0.000 0.650 3 V HN 0.506 nan 8.190 nan 0.000 0.449 4 N N 0.113 118.848 118.700 0.058 0.000 2.036 4 N HA -0.256 4.484 4.740 0.000 0.000 0.195 4 N C 1.854 177.471 175.510 0.179 0.000 1.037 4 N CA 1.765 54.863 53.050 0.080 0.000 0.855 4 N CB -0.351 37.879 38.487 -0.428 0.000 1.033 4 N HN 0.400 nan 8.380 nan 0.000 0.423 5 F N 1.928 121.904 119.950 0.043 0.000 2.126 5 F HA -0.202 4.325 4.527 0.000 0.000 0.299 5 F C 2.446 178.277 175.800 0.053 0.000 1.096 5 F CA 1.453 59.490 58.000 0.063 0.000 1.255 5 F CB -0.923 38.154 39.000 0.128 0.000 0.997 5 F HN 0.228 nan 8.300 nan 0.000 0.479 6 H N 0.686 119.743 119.070 -0.022 0.000 2.387 6 H HA -0.156 4.400 4.556 0.000 0.000 0.299 6 H C 2.525 177.836 175.328 -0.029 0.000 1.090 6 H CA 1.874 57.852 56.048 -0.117 0.000 1.332 6 H CB -0.169 29.562 29.762 -0.053 0.000 1.386 6 H HN 0.305 nan 8.280 nan 0.000 0.516 7 R N -0.049 120.575 120.500 0.207 0.000 2.090 7 R HA -0.055 4.285 4.340 0.000 0.000 0.228 7 R C 2.479 178.878 176.300 0.165 0.000 1.110 7 R CA 0.960 57.195 56.100 0.224 0.000 0.973 7 R CB 0.006 30.507 30.300 0.335 0.000 0.869 7 R HN 0.291 nan 8.270 nan 0.000 0.440 8 M N 0.411 120.060 119.600 0.081 0.000 2.086 8 M HA -0.148 4.332 4.480 0.000 0.000 0.261 8 M C 2.256 178.557 176.300 0.001 0.000 1.067 8 M CA 1.657 56.962 55.300 0.009 0.000 1.116 8 M CB -0.266 32.277 32.600 -0.095 0.000 1.348 8 M HN 0.171 nan 8.290 nan 0.000 0.407 9 I N 0.047 120.572 120.570 -0.076 0.000 2.335 9 I HA -0.289 3.881 4.170 0.000 0.000 0.251 9 I C 2.462 178.534 176.117 -0.074 0.000 1.129 9 I CA 1.194 62.429 61.300 -0.108 0.000 1.402 9 I CB -0.516 37.329 38.000 -0.258 0.000 1.069 9 I HN 0.251 nan 8.210 nan 0.000 0.424 10 K N 1.454 121.803 120.400 -0.085 0.000 2.103 10 K HA -0.052 4.268 4.320 0.000 0.000 0.204 10 K C 1.991 178.598 176.600 0.010 0.000 1.052 10 K CA 1.123 57.383 56.287 -0.045 0.000 0.945 10 K CB -0.150 32.340 32.500 -0.016 0.000 0.722 10 K HN 0.212 nan 8.250 nan 0.000 0.443 11 L N 0.311 121.562 121.223 0.046 0.000 2.027 11 L HA -0.173 4.167 4.340 0.000 0.000 0.206 11 L C 2.476 179.373 176.870 0.046 0.000 1.074 11 L CA 1.934 56.815 54.840 0.069 0.000 0.745 11 L CB -0.880 41.258 42.059 0.131 0.000 0.898 11 L HN 0.466 nan 8.230 nan 0.000 0.433 12 T N -4.493 110.082 114.554 0.034 0.000 2.851 12 T HA -0.115 4.235 4.350 0.000 0.000 0.262 12 T C 1.692 176.404 174.700 0.020 0.000 1.043 12 T CA 1.365 63.480 62.100 0.025 0.000 1.140 12 T CB -0.477 68.400 68.868 0.016 0.000 0.872 12 T HN 0.404 nan 8.240 nan 0.000 0.446 13 T N -2.719 111.846 114.554 0.018 0.000 3.014 13 T HA 0.474 4.824 4.350 0.000 0.000 0.250 13 T C 1.913 176.604 174.700 -0.014 0.000 1.060 13 T CA 0.688 62.797 62.100 0.015 0.000 1.040 13 T CB -0.266 68.635 68.868 0.055 0.000 0.971 13 T HN 1.023 nan 8.240 nan 0.000 0.497 14 G N 1.441 110.231 108.800 -0.015 0.000 2.155 14 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 14 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 14 G C -0.068 174.801 174.900 -0.052 0.000 0.983 14 G CA 0.450 45.535 45.100 -0.026 0.000 0.676 14 G HN 0.689 nan 8.290 nan 0.000 0.528 15 K N 0.063 120.423 120.400 -0.066 0.000 2.118 15 K HA 0.453 4.773 4.320 0.000 0.000 0.254 15 K C -0.057 176.468 176.600 -0.125 0.000 0.961 15 K CA -0.782 55.439 56.287 -0.109 0.000 0.876 15 K CB 1.023 33.439 32.500 -0.139 0.000 1.077 15 K HN 0.065 nan 8.250 nan 0.000 0.440 16 E N 1.966 122.095 120.200 -0.118 0.000 2.129 16 E HA 0.085 4.435 4.350 0.000 0.000 0.283 16 E C 0.129 176.640 176.600 -0.148 0.000 1.080 16 E CA -0.031 56.316 56.400 -0.089 0.000 0.867 16 E CB 1.388 31.099 29.700 0.019 0.000 1.056 16 E HN 0.754 nan 8.360 nan 0.000 0.404 17 A N 5.274 127.882 122.820 -0.353 0.000 1.902 17 A HA -0.158 4.162 4.320 0.000 0.000 0.217 17 A C 2.102 179.655 177.584 -0.051 0.000 1.181 17 A CA 1.785 53.687 52.037 -0.226 0.000 0.623 17 A CB -0.546 18.177 19.000 -0.462 0.000 0.818 17 A HN 0.723 nan 8.150 nan 0.000 0.443 18 A N -0.359 122.519 122.820 0.098 0.000 1.884 18 A HA -0.139 4.181 4.320 0.000 0.000 0.219 18 A C 2.002 179.609 177.584 0.038 0.000 1.197 18 A CA 2.024 54.105 52.037 0.073 0.000 0.637 18 A CB -0.531 18.547 19.000 0.129 0.000 0.827 18 A HN 0.402 nan 8.150 nan 0.000 0.450 19 L N -0.506 120.784 121.223 0.112 0.000 2.162 19 L HA 0.024 4.364 4.340 0.000 0.000 0.205 19 L C 2.668 179.587 176.870 0.082 0.000 1.086 19 L CA 1.924 56.904 54.840 0.233 0.000 0.778 19 L CB -1.604 40.610 42.059 0.258 0.000 0.928 19 L HN 0.346 nan 8.230 nan 0.000 0.446 20 S N -1.137 114.498 115.700 -0.108 0.000 2.387 20 S HA -0.106 4.364 4.470 0.000 0.000 0.226 20 S C 1.562 175.864 174.600 -0.497 0.000 1.026 20 S CA 1.148 59.136 58.200 -0.353 0.000 0.972 20 S CB -0.125 62.706 63.200 -0.615 0.000 0.814 20 S HN 0.415 nan 8.310 nan 0.000 0.477 21 Y N -0.049 120.191 120.300 -0.099 0.000 2.423 21 Y HA 0.357 4.907 4.550 -0.000 0.000 0.257 21 Y C 2.290 178.126 175.900 -0.108 0.000 1.087 21 Y CA -0.395 57.605 58.100 -0.167 0.000 1.258 21 Y CB -0.659 37.500 38.460 -0.502 0.000 1.237 21 Y HN 0.247 nan 8.280 nan 0.000 0.517 22 G N -0.269 108.471 108.800 -0.100 0.000 2.537 22 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 22 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 22 G C 0.764 175.256 174.900 -0.680 0.000 1.111 22 G CA 1.310 46.162 45.100 -0.413 0.000 0.748 22 G HN 0.386 nan 8.290 nan 0.000 0.564 23 F N -3.065 117.014 119.950 0.215 0.000 2.915 23 F HA 0.338 4.865 4.527 -0.000 0.000 0.347 23 F C 0.281 176.199 175.800 0.197 0.000 1.104 23 F CA -1.945 56.180 58.000 0.209 0.000 1.126 23 F CB -0.204 38.957 39.000 0.268 0.000 1.145 23 F HN -0.039 nan 8.300 nan 0.000 0.541 24 Y N 2.737 123.142 120.300 0.174 0.000 2.865 24 Y HA 0.289 4.839 4.550 -0.000 0.000 0.338 24 Y C 1.324 177.290 175.900 0.110 0.000 1.269 24 Y CA 1.300 59.460 58.100 0.100 0.000 1.585 24 Y CB -0.271 38.201 38.460 0.021 0.000 1.224 24 Y HN 0.422 nan 8.280 nan 0.000 0.554 25 G N 3.427 112.111 108.800 -0.193 0.000 2.582 25 G HA2 -0.354 3.606 3.960 0.000 0.000 0.288 25 G HA3 -0.354 3.606 3.960 0.000 0.000 0.288 25 G C 0.931 175.868 174.900 0.061 0.000 1.247 25 G CA 0.108 45.086 45.100 -0.204 0.000 0.972 25 G HN 0.862 nan 8.290 nan 0.000 0.557 26 c N -0.776 117.833 118.600 0.014 0.000 2.611 26 c HA 0.360 4.930 4.570 0.000 0.000 0.282 26 c C 1.869 175.826 174.090 -0.221 0.000 1.321 26 c CA 1.196 57.503 56.329 -0.035 0.000 1.747 26 c CB -0.942 41.523 42.510 -0.076 0.000 2.124 26 c HN 0.630 nan 8.230 nan 0.000 0.531 27 H N -1.452 117.683 119.070 0.109 0.000 2.874 27 H HA 0.186 4.742 4.556 -0.000 0.000 0.264 27 H C 0.458 175.876 175.328 0.149 0.000 1.007 27 H CA 0.097 56.215 56.048 0.117 0.000 1.207 27 H CB 0.258 30.075 29.762 0.092 0.000 1.487 27 H HN 0.370 nan 8.280 nan 0.000 0.505 28 c N 2.022 120.783 118.600 0.269 0.000 2.527 28 c HA 0.559 5.129 4.570 0.000 0.000 0.396 28 c C 1.403 175.596 174.090 0.171 0.000 1.289 28 c CA 0.426 56.902 56.329 0.244 0.000 2.047 28 c CB 0.167 42.850 42.510 0.289 0.000 2.568 28 c HN 0.850 nan 8.230 nan 0.000 0.573 29 G N 2.261 111.137 108.800 0.127 0.000 2.582 29 G HA2 -0.057 3.903 3.960 0.000 0.000 0.222 29 G HA3 -0.057 3.903 3.960 0.000 0.000 0.222 29 G C -0.690 174.276 174.900 0.112 0.000 1.311 29 G CA -0.550 44.589 45.100 0.065 0.000 0.915 29 G HN 0.866 nan 8.290 nan 0.000 0.528 30 V N 2.360 122.342 119.914 0.113 0.000 2.493 30 V HA 0.419 4.539 4.120 0.000 0.000 0.292 30 V C 1.743 177.904 176.094 0.112 0.000 1.016 30 V CA 2.304 64.680 62.300 0.126 0.000 1.097 30 V CB -0.082 31.821 31.823 0.133 0.000 0.947 30 V HN 2.781 nan 8.190 nan 0.000 0.479 31 G N 4.080 112.942 108.800 0.104 0.000 2.512 31 G HA2 0.367 4.327 3.960 0.000 0.000 0.240 31 G HA3 0.367 4.327 3.960 0.000 0.000 0.240 31 G C 0.196 175.130 174.900 0.057 0.000 1.246 31 G CA -0.463 44.683 45.100 0.078 0.000 0.919 31 G HN 2.307 nan 8.290 nan 0.000 0.577 32 G N -1.047 107.743 108.800 -0.016 0.000 2.158 32 G HA2 0.721 4.681 3.960 0.000 0.000 0.238 32 G HA3 0.721 4.681 3.960 0.000 0.000 0.238 32 G C -0.835 173.917 174.900 -0.247 0.000 1.723 32 G CA 0.566 45.544 45.100 -0.203 0.000 0.911 32 G HN 1.997 nan 8.290 nan 0.000 0.741 33 R N 1.170 121.414 120.500 -0.428 0.000 2.739 33 R HA 0.894 5.234 4.340 0.000 0.000 0.271 33 R C 0.613 176.850 176.300 -0.106 0.000 1.010 33 R CA -0.231 55.775 56.100 -0.158 0.000 0.897 33 R CB 1.458 31.727 30.300 -0.052 0.000 1.236 33 R HN 2.535 nan 8.270 nan 0.000 0.466 34 G N 0.893 109.734 108.800 0.068 0.000 2.750 34 G HA2 -0.228 3.732 3.960 0.000 0.000 0.228 34 G HA3 -0.228 3.732 3.960 0.000 0.000 0.228 34 G C -0.820 174.227 174.900 0.245 0.000 1.367 34 G CA -0.291 44.879 45.100 0.115 0.000 0.871 34 G HN 0.803 nan 8.290 nan 0.000 0.560 35 S N 2.587 118.375 115.700 0.146 0.000 2.565 35 S HA 0.614 5.084 4.470 0.000 0.000 0.274 35 S C -1.916 172.752 174.600 0.112 0.000 1.309 35 S CA -0.497 57.768 58.200 0.107 0.000 1.043 35 S CB 1.674 64.894 63.200 0.034 0.000 0.939 35 S HN 0.791 nan 8.310 nan 0.000 0.504 36 P HA 0.182 nan 4.420 nan 0.000 0.271 36 P C 0.236 177.496 177.300 -0.067 0.000 1.218 36 P CA -0.468 62.660 63.100 0.046 0.000 0.780 36 P CB 0.691 32.366 31.700 -0.043 0.000 0.901 37 K N 1.354 121.641 120.400 -0.189 0.000 2.057 37 K HA -0.044 4.276 4.320 0.000 0.000 0.206 37 K C 0.922 177.424 176.600 -0.163 0.000 1.050 37 K CA 1.645 57.689 56.287 -0.404 0.000 0.935 37 K CB -0.395 31.462 32.500 -1.072 0.000 0.715 37 K HN 0.691 nan 8.250 nan 0.000 0.439 38 D N -2.860 117.525 120.400 -0.025 0.000 3.309 38 D HA 0.245 4.885 4.640 0.000 0.000 0.335 38 D C 0.640 176.981 176.300 0.068 0.000 1.393 38 D CA -0.028 54.013 54.000 0.068 0.000 0.963 38 D CB -0.046 40.860 40.800 0.177 0.000 1.431 38 D HN -0.140 nan 8.370 nan 0.000 0.583 39 A N -0.343 122.522 122.820 0.075 0.000 1.929 39 A HA 0.017 4.337 4.320 0.000 0.000 0.216 39 A C 1.975 179.605 177.584 0.077 0.000 1.176 39 A CA 2.202 54.274 52.037 0.058 0.000 0.628 39 A CB -1.191 17.841 19.000 0.053 0.000 0.816 39 A HN 0.563 nan 8.150 nan 0.000 0.444 40 T N 0.025 114.624 114.554 0.074 0.000 2.720 40 T HA -0.153 4.197 4.350 0.000 0.000 0.268 40 T C 1.677 176.446 174.700 0.116 0.000 1.037 40 T CA 1.752 63.876 62.100 0.039 0.000 1.144 40 T CB -0.353 68.325 68.868 -0.317 0.000 0.864 40 T HN 0.509 nan 8.240 nan 0.000 0.444 41 D N 0.556 121.038 120.400 0.138 0.000 2.178 41 D HA -0.004 4.636 4.640 0.000 0.000 0.202 41 D C 2.309 178.677 176.300 0.114 0.000 0.974 41 D CA 0.743 54.862 54.000 0.199 0.000 0.841 41 D CB -0.012 40.906 40.800 0.197 0.000 0.953 41 D HN 0.279 nan 8.370 nan 0.000 0.478 42 R N -0.712 119.818 120.500 0.050 0.000 2.148 42 R HA 0.002 4.342 4.340 0.000 0.000 0.223 42 R C 2.475 178.767 176.300 -0.013 0.000 1.088 42 R CA 0.774 56.862 56.100 -0.020 0.000 0.985 42 R CB -0.300 29.986 30.300 -0.024 0.000 0.880 42 R HN 0.257 nan 8.270 nan 0.000 0.451 43 c N -0.255 118.362 118.600 0.027 0.000 2.425 43 c HA -0.133 4.437 4.570 0.000 0.000 0.277 43 c C 2.794 176.856 174.090 -0.047 0.000 1.280 43 c CA 0.245 56.536 56.329 -0.064 0.000 1.744 43 c CB -0.789 41.640 42.510 -0.136 0.000 1.989 43 c HN 0.616 nan 8.230 nan 0.000 0.491 44 c N -0.024 118.642 118.600 0.110 0.000 2.440 44 c HA -0.049 4.521 4.570 0.000 0.000 0.278 44 c C 2.750 176.908 174.090 0.114 0.000 1.295 44 c CA 0.752 57.181 56.329 0.165 0.000 1.738 44 c CB -1.306 41.372 42.510 0.279 0.000 1.987 44 c HN 0.532 nan 8.230 nan 0.000 0.492 45 V N 1.025 120.951 119.914 0.020 0.000 2.343 45 V HA -0.230 3.890 4.120 0.000 0.000 0.247 45 V C 2.514 178.584 176.094 -0.039 0.000 1.051 45 V CA 2.608 64.856 62.300 -0.086 0.000 1.036 45 V CB -1.111 30.547 31.823 -0.274 0.000 0.654 45 V HN 0.606 nan 8.190 nan 0.000 0.451 46 T N -1.578 112.952 114.554 -0.040 0.000 2.821 46 T HA -0.209 4.141 4.350 0.000 0.000 0.267 46 T C 1.864 176.545 174.700 -0.032 0.000 1.046 46 T CA 1.529 63.602 62.100 -0.044 0.000 1.139 46 T CB -0.380 68.451 68.868 -0.061 0.000 0.871 46 T HN 0.583 nan 8.240 nan 0.000 0.454 47 H N 1.031 120.019 119.070 -0.137 0.000 2.395 47 H HA -0.075 4.481 4.556 0.000 0.000 0.299 47 H C 1.567 176.785 175.328 -0.183 0.000 1.070 47 H CA 1.334 57.258 56.048 -0.207 0.000 1.356 47 H CB 0.055 29.659 29.762 -0.263 0.000 1.401 47 H HN 0.225 nan 8.280 nan 0.000 0.524 48 D N -0.301 120.082 120.400 -0.028 0.000 2.178 48 D HA -0.119 4.521 4.640 0.000 0.000 0.201 48 D C 2.341 178.637 176.300 -0.006 0.000 0.980 48 D CA 0.709 54.703 54.000 -0.011 0.000 0.842 48 D CB -0.436 40.422 40.800 0.096 0.000 0.948 48 D HN 0.325 nan 8.370 nan 0.000 0.472 49 c N -0.501 118.086 118.600 -0.021 0.000 2.475 49 c HA -0.029 4.541 4.570 0.000 0.000 0.279 49 c C 2.953 177.030 174.090 -0.021 0.000 1.322 49 c CA -0.237 56.084 56.329 -0.013 0.000 1.734 49 c CB -0.796 41.700 42.510 -0.023 0.000 2.005 49 c HN 0.465 nan 8.230 nan 0.000 0.495 50 c N -0.193 118.371 118.600 -0.059 0.000 2.432 50 c HA -0.116 4.454 4.570 0.000 0.000 0.277 50 c C 2.580 176.689 174.090 0.031 0.000 1.249 50 c CA 1.030 57.327 56.329 -0.053 0.000 1.725 50 c CB -1.367 41.067 42.510 -0.127 0.000 2.028 50 c HN 0.650 nan 8.230 nan 0.000 0.477 51 Y N 1.238 121.388 120.300 -0.249 0.000 2.145 51 Y HA -0.099 4.452 4.550 0.000 0.000 0.286 51 Y C 2.534 178.381 175.900 -0.089 0.000 1.145 51 Y CA 1.341 59.332 58.100 -0.181 0.000 1.148 51 Y CB -0.817 37.534 38.460 -0.181 0.000 0.981 51 Y HN 0.355 nan 8.280 nan 0.000 0.507 52 K N -0.014 120.443 120.400 0.096 0.000 2.044 52 K HA -0.268 4.052 4.320 0.000 0.000 0.210 52 K C 2.342 178.949 176.600 0.013 0.000 1.049 52 K CA 1.790 58.107 56.287 0.049 0.000 0.927 52 K CB -0.280 32.245 32.500 0.041 0.000 0.713 52 K HN 0.239 nan 8.250 nan 0.000 0.443 53 R N 1.351 121.851 120.500 0.001 0.000 2.091 53 R HA -0.142 4.198 4.340 0.000 0.000 0.238 53 R C 2.197 178.475 176.300 -0.036 0.000 1.136 53 R CA 1.270 57.359 56.100 -0.018 0.000 0.959 53 R CB -0.295 29.991 30.300 -0.024 0.000 0.856 53 R HN 0.164 nan 8.270 nan 0.000 0.437 54 L N 0.502 121.691 121.223 -0.058 0.000 2.072 54 L HA -0.103 4.237 4.340 0.000 0.000 0.205 54 L C 2.425 179.247 176.870 -0.079 0.000 1.079 54 L CA 1.508 56.292 54.840 -0.092 0.000 0.752 54 L CB -0.441 41.516 42.059 -0.170 0.000 0.906 54 L HN 0.294 nan 8.230 nan 0.000 0.436 55 E N 0.136 120.296 120.200 -0.068 0.000 2.077 55 E HA -0.258 4.092 4.350 0.000 0.000 0.193 55 E C 2.087 178.670 176.600 -0.028 0.000 0.989 55 E CA 1.008 57.381 56.400 -0.045 0.000 0.800 55 E CB -0.005 29.685 29.700 -0.017 0.000 0.746 55 E HN 0.172 nan 8.360 nan 0.000 0.452 56 K N 1.150 121.538 120.400 -0.020 0.000 2.074 56 K HA -0.176 4.144 4.320 0.000 0.000 0.209 56 K C 1.889 178.478 176.600 -0.019 0.000 1.048 56 K CA 1.486 57.764 56.287 -0.015 0.000 0.926 56 K CB -0.102 32.391 32.500 -0.011 0.000 0.713 56 K HN 0.121 nan 8.250 nan 0.000 0.444 57 R N -1.202 119.282 120.500 -0.027 0.000 2.335 57 R HA 0.183 4.523 4.340 0.000 0.000 0.223 57 R C 0.682 176.965 176.300 -0.028 0.000 0.940 57 R CA 0.703 56.787 56.100 -0.026 0.000 1.086 57 R CB -0.015 30.267 30.300 -0.029 0.000 1.073 57 R HN 0.176 nan 8.270 nan 0.000 0.504 58 G N 0.589 109.372 108.800 -0.029 0.000 2.159 58 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 58 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 58 G C 0.196 175.076 174.900 -0.034 0.000 0.977 58 G CA 0.046 45.129 45.100 -0.028 0.000 0.652 58 G HN 0.429 nan 8.290 nan 0.000 0.531 59 c N 0.746 119.317 118.600 -0.048 0.000 2.604 59 c HA 0.680 5.250 4.570 0.000 0.000 0.396 59 c C 1.570 175.621 174.090 -0.066 0.000 1.282 59 c CA 0.189 56.484 56.329 -0.057 0.000 2.292 59 c CB 0.661 43.122 42.510 -0.081 0.000 2.633 59 c HN 0.844 nan 8.230 nan 0.000 0.620 60 G N 0.915 109.687 108.800 -0.048 0.000 2.476 60 G HA2 0.499 4.459 3.960 0.000 0.000 0.269 60 G HA3 0.499 4.459 3.960 0.000 0.000 0.269 60 G C 0.570 175.418 174.900 -0.087 0.000 1.195 60 G CA 0.499 45.581 45.100 -0.029 0.000 0.843 60 G HN 0.891 nan 8.290 nan 0.000 0.545 61 T N -1.221 113.276 114.554 -0.095 0.000 3.400 61 T HA 0.166 4.516 4.350 0.000 0.000 0.228 61 T C 1.832 176.495 174.700 -0.061 0.000 0.992 61 T CA 0.028 61.944 62.100 -0.306 0.000 1.222 61 T CB -0.051 68.389 68.868 -0.712 0.000 1.236 61 T HN 0.314 nan 8.240 nan 0.000 0.357 62 K N 0.450 120.944 120.400 0.156 0.000 2.209 62 K HA 0.125 4.445 4.320 0.000 0.000 0.204 62 K C 1.049 177.669 176.600 0.034 0.000 1.048 62 K CA 1.254 57.685 56.287 0.241 0.000 0.940 62 K CB -0.200 32.530 32.500 0.384 0.000 0.729 62 K HN 0.343 nan 8.250 nan 0.000 0.451 63 F N -0.186 119.792 119.950 0.047 0.000 2.682 63 F HA 0.190 4.717 4.527 0.000 0.000 0.308 63 F C 0.242 176.056 175.800 0.023 0.000 1.093 63 F CA -0.720 57.303 58.000 0.038 0.000 1.244 63 F CB 0.233 39.251 39.000 0.030 0.000 1.052 63 F HN -0.137 nan 8.300 nan 0.000 0.573 64 L N 1.643 122.959 121.223 0.156 0.000 2.260 64 L HA 0.400 4.740 4.340 0.000 0.000 0.289 64 L C 0.520 177.440 176.870 0.082 0.000 1.057 64 L CA -0.515 54.389 54.840 0.107 0.000 0.811 64 L CB 0.289 42.398 42.059 0.083 0.000 1.184 64 L HN 0.102 nan 8.230 nan 0.000 0.429 65 S N 4.204 119.927 115.700 0.040 0.000 2.586 65 S HA 0.662 5.132 4.470 0.000 0.000 0.274 65 S C -0.534 174.097 174.600 0.051 0.000 1.281 65 S CA -0.495 57.673 58.200 -0.054 0.000 1.035 65 S CB 1.031 64.199 63.200 -0.053 0.000 0.962 65 S HN 0.557 nan 8.310 nan 0.000 0.512 66 Y N -1.017 119.339 120.300 0.092 0.000 2.665 66 Y HA 0.734 5.284 4.550 -0.000 0.000 0.336 66 Y C -0.594 175.398 175.900 0.152 0.000 1.085 66 Y CA -1.556 56.602 58.100 0.097 0.000 1.096 66 Y CB 1.100 39.607 38.460 0.079 0.000 1.301 66 Y HN 0.717 nan 8.280 nan 0.000 0.493 67 K N 1.691 122.325 120.400 0.390 0.000 2.274 67 K HA 0.607 4.927 4.320 0.000 0.000 0.262 67 K C -1.968 174.864 176.600 0.387 0.000 0.961 67 K CA -0.680 55.768 56.287 0.267 0.000 0.833 67 K CB 1.069 33.649 32.500 0.132 0.000 1.102 67 K HN 0.719 nan 8.250 nan 0.000 0.436 68 F N 0.278 120.334 119.950 0.178 0.000 2.631 68 F HA 0.583 5.110 4.527 -0.000 0.000 0.308 68 F C -1.081 174.778 175.800 0.097 0.000 1.097 68 F CA -0.796 57.295 58.000 0.152 0.000 0.952 68 F CB 1.248 40.384 39.000 0.227 0.000 1.307 68 F HN 0.406 nan 8.300 nan 0.000 0.450 69 S N 1.586 117.281 115.700 -0.008 0.000 2.715 69 S HA 0.824 5.294 4.470 0.000 0.000 0.307 69 S C -1.503 173.145 174.600 0.079 0.000 1.119 69 S CA -0.777 57.350 58.200 -0.122 0.000 0.937 69 S CB 2.172 65.342 63.200 -0.050 0.000 1.150 69 S HN 1.173 nan 8.310 nan 0.000 0.521 70 N N -0.693 118.027 118.700 0.034 0.000 2.405 70 N HA 0.394 5.134 4.740 0.000 0.000 0.274 70 N C -2.008 173.531 175.510 0.047 0.000 1.170 70 N CA -0.519 52.589 53.050 0.098 0.000 0.848 70 N CB 1.932 40.512 38.487 0.154 0.000 1.629 70 N HN 0.545 nan 8.380 nan 0.000 0.481 71 S N 0.526 116.257 115.700 0.051 0.000 2.664 71 S HA 0.631 5.101 4.470 0.000 0.000 0.262 71 S C 0.534 175.156 174.600 0.036 0.000 1.229 71 S CA 0.644 58.863 58.200 0.032 0.000 1.151 71 S CB -0.675 62.540 63.200 0.026 0.000 1.054 71 S HN 1.274 nan 8.310 nan 0.000 0.483 72 G N 3.835 112.656 108.800 0.035 0.000 2.527 72 G HA2 -0.239 3.721 3.960 0.000 0.000 0.262 72 G HA3 -0.239 3.721 3.960 0.000 0.000 0.262 72 G C 0.713 175.641 174.900 0.048 0.000 1.153 72 G CA 0.292 45.413 45.100 0.034 0.000 0.954 72 G HN 0.964 nan 8.290 nan 0.000 0.552 73 S N 1.050 116.777 115.700 0.045 0.000 2.539 73 S HA 0.195 4.665 4.470 0.000 0.000 0.221 73 S C 0.974 175.608 174.600 0.058 0.000 0.987 73 S CA 0.673 58.905 58.200 0.053 0.000 0.929 73 S CB 0.099 63.321 63.200 0.036 0.000 0.832 73 S HN 0.810 nan 8.310 nan 0.000 0.492 74 R N 1.496 122.029 120.500 0.055 0.000 2.248 74 R HA 0.386 4.726 4.340 0.000 0.000 0.337 74 R C -0.967 175.386 176.300 0.088 0.000 1.085 74 R CA -0.331 55.802 56.100 0.054 0.000 0.934 74 R CB -0.210 30.113 30.300 0.038 0.000 1.034 74 R HN -0.027 nan 8.270 nan 0.000 0.465 75 I N 2.961 123.592 120.570 0.102 0.000 2.472 75 I HA 0.177 4.347 4.170 0.000 0.000 0.290 75 I C 0.050 176.249 176.117 0.137 0.000 1.016 75 I CA 0.254 61.659 61.300 0.175 0.000 1.348 75 I CB 2.105 40.191 38.000 0.144 0.000 1.417 75 I HN 0.658 nan 8.210 nan 0.000 0.521 76 T N 4.887 119.554 114.554 0.188 0.000 2.965 76 T HA 0.275 4.625 4.350 0.000 0.000 0.306 76 T C -0.622 174.181 174.700 0.172 0.000 0.991 76 T CA -0.383 61.792 62.100 0.126 0.000 1.001 76 T CB 0.503 69.420 68.868 0.083 0.000 0.984 76 T HN 0.500 nan 8.240 nan 0.000 0.446 77 c N 3.453 122.126 118.600 0.123 0.000 2.653 77 c HA 0.653 5.223 4.570 0.000 0.000 0.421 77 c C 1.538 175.688 174.090 0.099 0.000 1.334 77 c CA -0.592 55.813 56.329 0.127 0.000 1.885 77 c CB -0.862 41.651 42.510 0.006 0.000 2.645 77 c HN 1.007 nan 8.230 nan 0.000 0.601 78 A N 3.383 126.278 122.820 0.125 0.000 2.313 78 A HA 0.369 4.689 4.320 0.000 0.000 0.261 78 A C 0.244 177.860 177.584 0.054 0.000 1.090 78 A CA -0.293 51.793 52.037 0.081 0.000 0.807 78 A CB 0.247 19.299 19.000 0.086 0.000 1.055 78 A HN 0.886 nan 8.150 nan 0.000 0.492 79 K N 0.949 121.371 120.400 0.037 0.000 2.383 79 K HA 0.227 4.547 4.320 0.000 0.000 0.286 79 K C 0.060 176.678 176.600 0.029 0.000 1.051 79 K CA 0.179 56.480 56.287 0.024 0.000 0.974 79 K CB 0.070 32.580 32.500 0.017 0.000 0.968 79 K HN 0.882 nan 8.250 nan 0.000 0.475 80 Q N 2.615 122.430 119.800 0.024 0.000 2.833 80 Q HA 0.152 4.492 4.340 0.000 0.000 0.340 80 Q C -1.157 174.853 176.000 0.016 0.000 0.800 80 Q CA -1.102 54.718 55.803 0.028 0.000 0.821 80 Q CB 0.352 29.121 28.738 0.051 0.000 1.340 80 Q HN 0.702 nan 8.270 nan 0.000 0.515 81 D N 0.543 120.954 120.400 0.018 0.000 2.362 81 D HA 0.015 4.655 4.640 0.000 0.000 0.238 81 D C 0.213 176.511 176.300 -0.004 0.000 1.212 81 D CA 0.095 54.099 54.000 0.007 0.000 0.902 81 D CB 1.056 41.862 40.800 0.010 0.000 1.180 81 D HN 0.478 nan 8.370 nan 0.000 0.445 82 S N 0.369 116.062 115.700 -0.012 0.000 2.359 82 S HA -0.192 4.278 4.470 0.000 0.000 0.223 82 S C 2.019 176.598 174.600 -0.034 0.000 1.039 82 S CA 1.305 59.491 58.200 -0.024 0.000 1.042 82 S CB -0.455 62.731 63.200 -0.023 0.000 0.915 82 S HN 0.623 nan 8.310 nan 0.000 0.439 83 c N 1.288 119.870 118.600 -0.029 0.000 2.413 83 c HA -0.068 4.502 4.570 0.000 0.000 0.278 83 c C 2.763 176.828 174.090 -0.042 0.000 1.224 83 c CA 0.718 57.023 56.329 -0.041 0.000 1.732 83 c CB -1.311 41.181 42.510 -0.030 0.000 2.050 83 c HN 0.572 nan 8.230 nan 0.000 0.463 84 R N 0.804 121.301 120.500 -0.004 0.000 2.105 84 R HA -0.124 4.216 4.340 0.000 0.000 0.239 84 R C 2.315 178.585 176.300 -0.051 0.000 1.135 84 R CA 1.830 57.947 56.100 0.028 0.000 0.967 84 R CB -0.464 29.890 30.300 0.091 0.000 0.861 84 R HN 0.530 nan 8.270 nan 0.000 0.442 85 S N 0.771 116.440 115.700 -0.053 0.000 2.355 85 S HA -0.156 4.314 4.470 0.000 0.000 0.222 85 S C 1.842 176.361 174.600 -0.135 0.000 1.031 85 S CA 0.953 59.103 58.200 -0.084 0.000 0.993 85 S CB -0.170 63.002 63.200 -0.046 0.000 0.859 85 S HN 0.192 nan 8.310 nan 0.000 0.453 86 Q N 1.047 120.779 119.800 -0.113 0.000 2.084 86 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 86 Q C 2.095 177.991 176.000 -0.174 0.000 0.978 86 Q CA 1.077 56.806 55.803 -0.123 0.000 0.844 86 Q CB -0.593 28.087 28.738 -0.096 0.000 0.898 86 Q HN 0.451 nan 8.270 nan 0.000 0.426 87 L N -0.538 120.563 121.223 -0.202 0.000 2.046 87 L HA -0.144 4.196 4.340 0.000 0.000 0.208 87 L C 2.317 178.921 176.870 -0.443 0.000 1.077 87 L CA 1.810 56.498 54.840 -0.253 0.000 0.747 87 L CB -1.001 40.954 42.059 -0.173 0.000 0.896 87 L HN 0.455 nan 8.230 nan 0.000 0.432 88 c N -0.074 118.121 118.600 -0.676 0.000 2.436 88 c HA -0.133 4.437 4.570 0.000 0.000 0.277 88 c C 2.763 176.563 174.090 -0.483 0.000 1.241 88 c CA 1.047 56.781 56.329 -0.993 0.000 1.721 88 c CB -0.865 41.195 42.510 -0.751 0.000 2.043 88 c HN 0.622 nan 8.230 nan 0.000 0.472 89 E N 0.021 120.043 120.200 -0.296 0.000 2.085 89 E HA -0.194 4.156 4.350 0.000 0.000 0.194 89 E C 2.271 178.767 176.600 -0.173 0.000 0.994 89 E CA 1.646 57.933 56.400 -0.189 0.000 0.801 89 E CB -0.867 28.753 29.700 -0.133 0.000 0.743 89 E HN 0.762 nan 8.360 nan 0.000 0.453 90 c N 1.426 119.923 118.600 -0.171 0.000 2.413 90 c HA -0.141 4.429 4.570 0.000 0.000 0.276 90 c C 2.312 176.333 174.090 -0.116 0.000 1.236 90 c CA 0.789 57.042 56.329 -0.125 0.000 1.735 90 c CB -0.843 41.599 42.510 -0.113 0.000 2.031 90 c HN 0.399 nan 8.230 nan 0.000 0.474 91 D N 0.500 120.774 120.400 -0.210 0.000 2.117 91 D HA -0.129 4.511 4.640 0.000 0.000 0.197 91 D C 2.135 178.312 176.300 -0.205 0.000 0.987 91 D CA 1.075 54.854 54.000 -0.369 0.000 0.829 91 D CB -0.522 40.053 40.800 -0.375 0.000 0.961 91 D HN 0.532 nan 8.370 nan 0.000 0.460 92 K N 0.727 121.011 120.400 -0.195 0.000 2.044 92 K HA -0.180 4.140 4.320 0.000 0.000 0.210 92 K C 2.005 178.526 176.600 -0.131 0.000 1.049 92 K CA 1.542 57.743 56.287 -0.144 0.000 0.927 92 K CB -0.102 32.318 32.500 -0.133 0.000 0.713 92 K HN 0.045 nan 8.250 nan 0.000 0.443 93 A N 0.973 123.709 122.820 -0.140 0.000 1.877 93 A HA -0.125 4.195 4.320 0.000 0.000 0.216 93 A C 2.356 179.803 177.584 -0.228 0.000 1.186 93 A CA 2.051 54.000 52.037 -0.146 0.000 0.620 93 A CB -0.915 18.014 19.000 -0.119 0.000 0.822 93 A HN 0.524 nan 8.150 nan 0.000 0.443 94 A N -0.335 122.310 122.820 -0.291 0.000 1.930 94 A HA 0.194 4.514 4.320 0.000 0.000 0.217 94 A C 2.483 179.580 177.584 -0.810 0.000 1.175 94 A CA 2.005 53.672 52.037 -0.617 0.000 0.627 94 A CB -0.939 17.655 19.000 -0.677 0.000 0.815 94 A HN 1.051 nan 8.150 nan 0.000 0.443 95 A N -1.089 121.525 122.820 -0.343 0.000 1.898 95 A HA -0.068 4.252 4.320 0.000 0.000 0.216 95 A C 2.297 179.794 177.584 -0.144 0.000 1.181 95 A CA 2.240 54.171 52.037 -0.178 0.000 0.620 95 A CB -1.124 17.866 19.000 -0.017 0.000 0.819 95 A HN 0.412 nan 8.150 nan 0.000 0.442 96 T N -1.298 113.170 114.554 -0.144 0.000 2.857 96 T HA -0.151 4.199 4.350 0.000 0.000 0.266 96 T C 1.951 176.592 174.700 -0.099 0.000 1.048 96 T CA 1.281 63.327 62.100 -0.089 0.000 1.139 96 T CB -0.682 68.140 68.868 -0.076 0.000 0.874 96 T HN 0.608 nan 8.240 nan 0.000 0.455 97 c N 1.008 119.496 118.600 -0.187 0.000 2.429 97 c HA -0.082 4.488 4.570 0.000 0.000 0.277 97 c C 2.332 176.387 174.090 -0.057 0.000 1.262 97 c CA 0.381 56.612 56.329 -0.162 0.000 1.733 97 c CB -1.703 40.644 42.510 -0.272 0.000 2.010 97 c HN 0.461 nan 8.230 nan 0.000 0.483 98 F N 1.881 121.722 119.950 -0.182 0.000 2.069 98 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 98 F C 2.666 178.398 175.800 -0.113 0.000 1.113 98 F CA 1.446 59.296 58.000 -0.251 0.000 1.214 98 F CB -1.639 37.036 39.000 -0.542 0.000 0.978 98 F HN 0.297 nan 8.300 nan 0.000 0.474 99 A N -0.409 122.472 122.820 0.103 0.000 1.972 99 A HA -0.195 4.125 4.320 0.000 0.000 0.219 99 A C 2.440 180.053 177.584 0.049 0.000 1.169 99 A CA 1.484 53.558 52.037 0.062 0.000 0.635 99 A CB -0.761 18.258 19.000 0.032 0.000 0.810 99 A HN 0.290 nan 8.150 nan 0.000 0.446 100 R N -0.091 120.430 120.500 0.036 0.000 2.092 100 R HA -0.071 4.269 4.340 0.000 0.000 0.231 100 R C 0.300 176.626 176.300 0.044 0.000 1.119 100 R CA 1.418 57.533 56.100 0.026 0.000 0.970 100 R CB -0.155 30.148 30.300 0.005 0.000 0.864 100 R HN 0.492 nan 8.270 nan 0.000 0.440 101 N N 0.717 119.459 118.700 0.070 0.000 2.279 101 N HA -0.005 4.735 4.740 0.000 0.000 0.226 101 N C 0.615 176.194 175.510 0.115 0.000 1.126 101 N CA 0.099 53.201 53.050 0.086 0.000 0.846 101 N CB 0.799 39.343 38.487 0.095 0.000 1.050 101 N HN 0.183 nan 8.380 nan 0.000 0.502 102 K N 0.681 121.143 120.400 0.103 0.000 2.097 102 K HA -0.090 4.230 4.320 0.000 0.000 0.206 102 K C 1.823 178.485 176.600 0.103 0.000 1.049 102 K CA 1.527 57.877 56.287 0.105 0.000 0.933 102 K CB 0.079 32.611 32.500 0.053 0.000 0.717 102 K HN 0.239 nan 8.250 nan 0.000 0.442 103 T N -2.228 112.371 114.554 0.075 0.000 2.929 103 T HA -0.089 4.261 4.350 0.000 0.000 0.271 103 T C 1.616 176.367 174.700 0.084 0.000 1.085 103 T CA 1.634 63.773 62.100 0.065 0.000 1.125 103 T CB -0.284 68.610 68.868 0.045 0.000 0.874 103 T HN 0.078 nan 8.240 nan 0.000 0.494 104 T N -0.179 114.438 114.554 0.105 0.000 3.057 104 T HA 0.174 4.524 4.350 0.000 0.000 0.254 104 T C 0.352 175.143 174.700 0.152 0.000 1.094 104 T CA -0.538 61.628 62.100 0.109 0.000 1.088 104 T CB -0.455 68.471 68.868 0.097 0.000 0.934 104 T HN 0.515 nan 8.240 nan 0.000 0.497 105 Y N 3.698 124.026 120.300 0.047 0.000 2.969 105 Y HA 0.037 4.587 4.550 -0.000 0.000 0.339 105 Y C 0.296 176.249 175.900 0.089 0.000 1.272 105 Y CA -0.071 58.063 58.100 0.057 0.000 1.577 105 Y CB 0.141 38.589 38.460 -0.019 0.000 1.234 105 Y HN -0.005 nan 8.280 nan 0.000 0.590 106 N N 5.625 124.227 118.700 -0.164 0.000 2.491 106 N HA 0.109 4.849 4.740 0.000 0.000 0.274 106 N C 0.343 175.644 175.510 -0.349 0.000 1.023 106 N CA -0.573 52.361 53.050 -0.194 0.000 0.902 106 N CB 1.238 39.520 38.487 -0.342 0.000 1.267 106 N HN 0.703 nan 8.380 nan 0.000 0.503 107 K N 3.128 123.463 120.400 -0.109 0.000 2.281 107 K HA -0.143 4.177 4.320 0.000 0.000 0.203 107 K C 1.217 177.703 176.600 -0.191 0.000 1.046 107 K CA 1.083 57.340 56.287 -0.051 0.000 0.938 107 K CB 0.180 32.712 32.500 0.054 0.000 0.737 107 K HN 0.651 nan 8.250 nan 0.000 0.458 108 K N -0.462 119.758 120.400 -0.300 0.000 2.280 108 K HA -0.163 4.157 4.320 0.000 0.000 0.202 108 K C 0.737 177.211 176.600 -0.210 0.000 1.047 108 K CA 1.221 57.328 56.287 -0.300 0.000 0.942 108 K CB -0.024 32.193 32.500 -0.471 0.000 0.739 108 K HN 0.090 nan 8.250 nan 0.000 0.457 109 Y N 0.541 120.624 120.300 -0.363 0.000 2.467 109 Y HA 0.150 4.700 4.550 0.000 0.000 0.250 109 Y C 2.017 177.440 175.900 -0.796 0.000 1.155 109 Y CA -0.461 57.272 58.100 -0.611 0.000 1.249 109 Y CB -0.320 37.487 38.460 -1.088 0.000 1.146 109 Y HN 0.167 nan 8.280 nan 0.000 0.524 110 Q N 0.049 119.576 119.800 -0.456 0.000 2.045 110 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 110 Q C 0.039 175.891 176.000 -0.245 0.000 0.991 110 Q CA 1.997 57.576 55.803 -0.373 0.000 0.851 110 Q CB -0.107 28.326 28.738 -0.508 0.000 0.911 110 Q HN 0.465 nan 8.270 nan 0.000 0.418 111 Y N -0.767 119.594 120.300 0.102 0.000 2.781 111 Y HA 0.200 4.750 4.550 -0.000 0.000 0.326 111 Y C -1.112 174.837 175.900 0.081 0.000 1.019 111 Y CA -1.113 57.050 58.100 0.105 0.000 1.372 111 Y CB -0.349 38.112 38.460 0.002 0.000 1.260 111 Y HN 0.117 nan 8.280 nan 0.000 0.546 112 Y N 2.160 122.514 120.300 0.090 0.000 2.605 112 Y HA 0.133 4.683 4.550 -0.000 0.000 0.336 112 Y C 0.824 176.767 175.900 0.071 0.000 1.111 112 Y CA -0.845 57.294 58.100 0.065 0.000 1.422 112 Y CB 0.449 38.889 38.460 -0.034 0.000 1.193 112 Y HN 0.269 nan 8.280 nan 0.000 0.526 113 S N 3.734 119.229 115.700 -0.340 0.000 2.515 113 S HA -0.024 4.446 4.470 0.000 0.000 0.285 113 S C 0.804 175.241 174.600 -0.273 0.000 1.265 113 S CA -0.557 57.462 58.200 -0.301 0.000 1.079 113 S CB 0.591 63.529 63.200 -0.436 0.000 0.877 113 S HN 0.812 nan 8.310 nan 0.000 0.493 114 N N 2.842 121.496 118.700 -0.075 0.000 2.364 114 N HA -0.106 4.634 4.740 0.000 0.000 0.183 114 N C 1.393 176.872 175.510 -0.052 0.000 1.022 114 N CA 1.212 54.265 53.050 0.005 0.000 0.883 114 N CB -0.317 38.179 38.487 0.015 0.000 0.965 114 N HN 0.882 nan 8.380 nan 0.000 0.438 115 K N -0.822 119.466 120.400 -0.187 0.000 2.555 115 K HA 0.010 4.330 4.320 0.000 0.000 0.193 115 K C 0.516 177.021 176.600 -0.158 0.000 1.032 115 K CA 1.258 57.430 56.287 -0.192 0.000 1.004 115 K CB -0.400 31.949 32.500 -0.251 0.000 0.804 115 K HN 0.439 nan 8.250 nan 0.000 0.496 116 H N -1.083 117.950 119.070 -0.061 0.000 2.652 116 H HA 0.287 4.843 4.556 0.000 0.000 0.274 116 H C -0.298 175.119 175.328 0.150 0.000 1.021 116 H CA -0.928 55.113 56.048 -0.012 0.000 1.187 116 H CB 0.471 30.118 29.762 -0.191 0.000 1.505 116 H HN 0.122 nan 8.280 nan 0.000 0.530 117 c N 2.058 120.810 118.600 0.254 0.000 2.593 117 c HA 0.699 5.269 4.570 0.000 0.000 0.409 117 c C 1.077 175.235 174.090 0.113 0.000 1.304 117 c CA -0.342 56.103 56.329 0.193 0.000 2.007 117 c CB -0.062 42.521 42.510 0.122 0.000 2.614 117 c HN 0.708 nan 8.230 nan 0.000 0.585 118 R N 1.353 121.907 120.500 0.091 0.000 2.947 118 R HA 0.938 5.278 4.340 0.000 0.000 0.253 118 R C 0.412 176.745 176.300 0.056 0.000 1.208 118 R CA 0.533 56.673 56.100 0.067 0.000 1.012 118 R CB -0.004 30.334 30.300 0.064 0.000 1.267 118 R HN 2.517 nan 8.270 nan 0.000 0.473 119 G N -0.433 108.395 108.800 0.046 0.000 2.615 119 G HA2 0.019 3.979 3.960 0.000 0.000 0.218 119 G HA3 0.019 3.979 3.960 0.000 0.000 0.218 119 G C -0.092 174.836 174.900 0.047 0.000 1.339 119 G CA -0.027 45.098 45.100 0.041 0.000 0.884 119 G HN 1.574 nan 8.290 nan 0.000 0.559 120 S N 0.592 116.317 115.700 0.043 0.000 2.480 120 S HA 0.636 5.106 4.470 0.000 0.000 0.286 120 S C 0.524 175.162 174.600 0.063 0.000 1.180 120 S CA 0.105 58.331 58.200 0.045 0.000 1.075 120 S CB 1.408 64.625 63.200 0.029 0.000 0.996 120 S HN 0.919 nan 8.310 nan 0.000 0.487 121 T N 5.637 120.242 114.554 0.084 0.000 2.901 121 T HA 0.299 4.649 4.350 0.000 0.000 0.301 121 T C -1.958 172.773 174.700 0.053 0.000 1.012 121 T CA -0.958 61.218 62.100 0.126 0.000 1.135 121 T CB 0.029 68.990 68.868 0.155 0.000 0.936 121 T HN 0.425 nan 8.240 nan 0.000 0.539 122 P HA 0.390 nan 4.420 nan 0.000 0.274 122 P C -0.163 177.129 177.300 -0.012 0.000 1.231 122 P CA -0.595 62.490 63.100 -0.025 0.000 0.790 122 P CB 0.468 32.122 31.700 -0.077 0.000 0.951 123 R N 1.254 121.749 120.500 -0.010 0.000 2.490 123 R HA 0.306 4.646 4.340 0.000 0.000 0.280 123 R C 0.615 176.907 176.300 -0.014 0.000 1.077 123 R CA -0.330 55.767 56.100 -0.005 0.000 1.065 123 R CB -0.949 29.349 30.300 -0.003 0.000 1.003 123 R HN 0.698 nan 8.270 nan 0.000 0.470 124 c N 0.000 118.594 118.600 -0.010 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 124 c CB 0.000 42.504 42.510 -0.009 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568