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 1pod_1_A 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 0.000 175.522 175.510 0.019 0.000 1.280 1 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 1 N CB 0.000 38.451 38.487 -0.059 0.000 1.341 2 L N 0.439 121.651 121.223 -0.018 0.000 2.189 2 L HA -0.157 4.183 4.340 0.000 0.000 0.214 2 L C 1.804 178.575 176.870 -0.166 0.000 1.097 2 L CA 1.328 56.135 54.840 -0.056 0.000 0.764 2 L CB -0.380 41.575 42.059 -0.174 0.000 0.900 2 L HN 0.498 nan 8.230 nan 0.000 0.436 3 V N -0.275 119.592 119.914 -0.077 0.000 2.343 3 V HA -0.262 3.858 4.120 0.000 0.000 0.247 3 V C 2.179 178.315 176.094 0.070 0.000 1.051 3 V CA 1.744 64.040 62.300 -0.007 0.000 1.036 3 V CB -0.582 31.247 31.823 0.010 0.000 0.654 3 V HN 0.512 nan 8.190 nan 0.000 0.451 4 N N -0.525 118.206 118.700 0.051 0.000 2.250 4 N HA -0.091 4.649 4.740 0.000 0.000 0.181 4 N C 1.720 177.394 175.510 0.273 0.000 1.017 4 N CA 1.100 54.239 53.050 0.148 0.000 0.866 4 N CB -0.286 38.080 38.487 -0.202 0.000 0.985 4 N HN 0.477 nan 8.380 nan 0.000 0.429 5 F N 2.056 122.060 119.950 0.090 0.000 2.134 5 F HA -0.108 4.419 4.527 0.000 0.000 0.299 5 F C 2.087 177.976 175.800 0.150 0.000 1.097 5 F CA 1.515 59.572 58.000 0.094 0.000 1.264 5 F CB -0.852 38.201 39.000 0.089 0.000 1.001 5 F HN 0.190 nan 8.300 nan 0.000 0.479 6 H N -0.710 118.325 119.070 -0.059 0.000 2.491 6 H HA -0.020 4.536 4.556 0.000 0.000 0.290 6 H C 2.244 177.541 175.328 -0.052 0.000 1.050 6 H CA 0.565 56.513 56.048 -0.167 0.000 1.309 6 H CB 0.155 29.884 29.762 -0.056 0.000 1.392 6 H HN 0.223 nan 8.280 nan 0.000 0.554 7 R N 0.018 120.628 120.500 0.184 0.000 2.119 7 R HA -0.021 4.319 4.340 0.000 0.000 0.222 7 R C 2.144 178.548 176.300 0.173 0.000 1.088 7 R CA 0.678 56.900 56.100 0.204 0.000 0.984 7 R CB 0.050 30.547 30.300 0.328 0.000 0.884 7 R HN 0.358 nan 8.270 nan 0.000 0.447 8 M N 0.193 119.851 119.600 0.096 0.000 2.175 8 M HA -0.108 4.372 4.480 0.000 0.000 0.264 8 M C 2.176 178.462 176.300 -0.022 0.000 1.063 8 M CA 1.533 56.825 55.300 -0.013 0.000 1.119 8 M CB -0.211 32.328 32.600 -0.101 0.000 1.377 8 M HN 0.099 nan 8.290 nan 0.000 0.415 9 I N -0.179 120.351 120.570 -0.067 0.000 2.252 9 I HA -0.269 3.901 4.170 0.000 0.000 0.245 9 I C 2.633 178.740 176.117 -0.016 0.000 1.102 9 I CA 0.972 62.221 61.300 -0.085 0.000 1.385 9 I CB -0.388 37.499 38.000 -0.188 0.000 1.064 9 I HN 0.169 nan 8.210 nan 0.000 0.414 10 K N 0.977 121.380 120.400 0.005 0.000 2.057 10 K HA -0.115 4.206 4.320 0.000 0.000 0.207 10 K C 2.100 178.718 176.600 0.030 0.000 1.049 10 K CA 1.502 57.802 56.287 0.021 0.000 0.931 10 K CB -0.529 31.993 32.500 0.036 0.000 0.714 10 K HN 0.290 nan 8.250 nan 0.000 0.440 11 L N 0.473 121.724 121.223 0.047 0.000 1.994 11 L HA -0.224 4.116 4.340 0.000 0.000 0.208 11 L C 2.471 179.360 176.870 0.032 0.000 1.071 11 L CA 2.205 57.079 54.840 0.058 0.000 0.745 11 L CB -0.687 41.430 42.059 0.098 0.000 0.892 11 L HN 0.348 nan 8.230 nan 0.000 0.431 12 T N -5.601 108.961 114.554 0.013 0.000 3.014 12 T HA -0.092 4.258 4.350 0.000 0.000 0.263 12 T C 1.609 176.314 174.700 0.008 0.000 1.078 12 T CA 1.094 63.196 62.100 0.002 0.000 1.135 12 T CB -0.252 68.602 68.868 -0.023 0.000 0.895 12 T HN 0.435 nan 8.240 nan 0.000 0.480 13 T N -2.623 111.939 114.554 0.014 0.000 2.990 13 T HA 0.472 4.822 4.350 0.000 0.000 0.249 13 T C 2.008 176.710 174.700 0.003 0.000 1.039 13 T CA 0.922 63.036 62.100 0.024 0.000 1.036 13 T CB -0.275 68.637 68.868 0.074 0.000 0.994 13 T HN 0.923 nan 8.240 nan 0.000 0.489 14 G N 1.445 110.247 108.800 0.004 0.000 2.184 14 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 14 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 14 G C 0.038 174.924 174.900 -0.024 0.000 0.975 14 G CA 0.504 45.600 45.100 -0.008 0.000 0.642 14 G HN 0.727 nan 8.290 nan 0.000 0.536 15 K N 0.185 120.571 120.400 -0.024 0.000 2.098 15 K HA 0.501 4.821 4.320 0.000 0.000 0.257 15 K C -0.046 176.537 176.600 -0.029 0.000 0.999 15 K CA -0.665 55.588 56.287 -0.057 0.000 0.924 15 K CB 0.592 33.034 32.500 -0.097 0.000 1.028 15 K HN 0.061 nan 8.250 nan 0.000 0.466 16 E N 1.177 121.348 120.200 -0.049 0.000 2.217 16 E HA 0.089 4.439 4.350 0.000 0.000 0.279 16 E C 0.292 176.852 176.600 -0.067 0.000 1.068 16 E CA 0.101 56.476 56.400 -0.041 0.000 0.882 16 E CB 1.106 30.791 29.700 -0.025 0.000 1.039 16 E HN 0.655 nan 8.360 nan 0.000 0.418 17 A N 4.541 127.297 122.820 -0.108 0.000 1.859 17 A HA -0.255 4.065 4.320 0.000 0.000 0.217 17 A C 2.066 179.418 177.584 -0.387 0.000 1.198 17 A CA 2.264 54.162 52.037 -0.231 0.000 0.629 17 A CB -0.888 17.870 19.000 -0.404 0.000 0.830 17 A HN 0.685 nan 8.150 nan 0.000 0.446 18 A N -1.129 121.393 122.820 -0.498 0.000 1.858 18 A HA -0.011 4.309 4.320 0.000 0.000 0.216 18 A C 2.029 179.588 177.584 -0.042 0.000 1.190 18 A CA 1.836 53.662 52.037 -0.353 0.000 0.617 18 A CB -0.574 18.347 19.000 -0.131 0.000 0.827 18 A HN 0.409 nan 8.150 nan 0.000 0.443 19 L N -0.162 121.106 121.223 0.074 0.000 2.156 19 L HA -0.001 4.339 4.340 0.000 0.000 0.208 19 L C 2.610 179.551 176.870 0.119 0.000 1.095 19 L CA 1.921 56.915 54.840 0.257 0.000 0.770 19 L CB -0.943 41.243 42.059 0.212 0.000 0.914 19 L HN 0.327 nan 8.230 nan 0.000 0.439 20 S N -2.110 113.557 115.700 -0.055 0.000 2.406 20 S HA -0.008 4.462 4.470 0.000 0.000 0.224 20 S C 1.167 175.529 174.600 -0.397 0.000 1.030 20 S CA 0.679 58.727 58.200 -0.254 0.000 0.958 20 S CB 0.003 62.932 63.200 -0.451 0.000 0.811 20 S HN 0.414 nan 8.310 nan 0.000 0.489 21 Y N -0.101 120.135 120.300 -0.106 0.000 2.563 21 Y HA 0.357 4.907 4.550 0.000 0.000 0.250 21 Y C 2.047 177.887 175.900 -0.100 0.000 1.126 21 Y CA -0.436 57.553 58.100 -0.184 0.000 1.231 21 Y CB -0.165 38.000 38.460 -0.490 0.000 1.288 21 Y HN 0.249 nan 8.280 nan 0.000 0.537 22 G N -0.338 108.419 108.800 -0.071 0.000 2.443 22 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 22 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 22 G C 0.737 175.300 174.900 -0.562 0.000 1.131 22 G CA 0.935 45.805 45.100 -0.383 0.000 0.775 22 G HN 0.348 nan 8.290 nan 0.000 0.547 23 F N -1.959 118.122 119.950 0.218 0.000 2.817 23 F HA 0.383 4.910 4.527 0.000 0.000 0.319 23 F C 0.040 175.949 175.800 0.182 0.000 1.136 23 F CA -1.731 56.397 58.000 0.213 0.000 1.177 23 F CB -0.082 39.080 39.000 0.271 0.000 1.088 23 F HN -0.049 nan 8.300 nan 0.000 0.520 24 Y N 2.341 122.736 120.300 0.159 0.000 2.650 24 Y HA 0.375 4.925 4.550 0.000 0.000 0.331 24 Y C 1.373 177.303 175.900 0.050 0.000 1.165 24 Y CA 0.967 59.094 58.100 0.045 0.000 1.473 24 Y CB -0.063 38.358 38.460 -0.065 0.000 1.224 24 Y HN 0.417 nan 8.280 nan 0.000 0.533 25 G N 3.432 112.033 108.800 -0.330 0.000 2.651 25 G HA2 -0.390 3.570 3.960 0.000 0.000 0.315 25 G HA3 -0.390 3.570 3.960 0.000 0.000 0.315 25 G C 0.971 175.814 174.900 -0.094 0.000 1.258 25 G CA 0.410 45.269 45.100 -0.403 0.000 1.002 25 G HN 0.794 nan 8.290 nan 0.000 0.551 26 c N -0.547 117.989 118.600 -0.107 0.000 3.019 26 c HA 0.452 5.022 4.570 0.000 0.000 0.295 26 c C 1.595 175.520 174.090 -0.275 0.000 1.256 26 c CA 0.956 57.209 56.329 -0.128 0.000 1.706 26 c CB -0.795 41.612 42.510 -0.171 0.000 2.153 26 c HN 0.631 nan 8.230 nan 0.000 0.618 27 H N -2.788 116.334 119.070 0.087 0.000 3.622 27 H HA 0.170 4.726 4.556 0.000 0.000 0.259 27 H C 0.579 175.991 175.328 0.140 0.000 1.145 27 H CA -0.079 56.028 56.048 0.098 0.000 1.178 27 H CB 0.117 29.923 29.762 0.073 0.000 1.542 27 H HN 0.259 nan 8.280 nan 0.000 0.586 28 c N 2.223 120.993 118.600 0.285 0.000 2.662 28 c HA 0.406 4.976 4.570 0.000 0.000 0.420 28 c C 1.559 175.773 174.090 0.207 0.000 1.314 28 c CA 1.493 57.998 56.329 0.292 0.000 1.963 28 c CB -0.276 42.433 42.510 0.330 0.000 2.686 28 c HN 0.914 nan 8.230 nan 0.000 0.609 29 G N 2.950 111.870 108.800 0.201 0.000 2.632 29 G HA2 -0.125 3.835 3.960 0.000 0.000 0.224 29 G HA3 -0.125 3.835 3.960 0.000 0.000 0.224 29 G C -0.675 174.294 174.900 0.114 0.000 1.341 29 G CA -0.315 44.852 45.100 0.113 0.000 0.880 29 G HN 0.955 nan 8.290 nan 0.000 0.566 30 V N 2.098 122.064 119.914 0.087 0.000 2.508 30 V HA 0.567 4.687 4.120 0.000 0.000 0.281 30 V C 1.537 177.682 176.094 0.084 0.000 1.041 30 V CA 1.629 63.979 62.300 0.083 0.000 1.016 30 V CB -0.022 31.849 31.823 0.080 0.000 0.984 30 V HN 2.796 nan 8.190 nan 0.000 0.478 31 G N 3.549 112.395 108.800 0.076 0.000 2.568 31 G HA2 0.427 4.387 3.960 0.000 0.000 0.222 31 G HA3 0.427 4.387 3.960 0.000 0.000 0.222 31 G C 0.085 175.024 174.900 0.065 0.000 1.321 31 G CA -0.388 44.751 45.100 0.066 0.000 0.893 31 G HN 2.308 nan 8.290 nan 0.000 0.569 32 G N -1.297 107.504 108.800 0.002 0.000 2.318 32 G HA2 0.748 4.708 3.960 0.000 0.000 0.302 32 G HA3 0.748 4.708 3.960 0.000 0.000 0.302 32 G C -0.837 173.932 174.900 -0.219 0.000 1.633 32 G CA 0.457 45.442 45.100 -0.193 0.000 0.965 32 G HN 2.425 nan 8.290 nan 0.000 0.698 33 R N 0.423 120.649 120.500 -0.456 0.000 2.712 33 R HA 0.815 5.156 4.340 0.000 0.000 0.272 33 R C 0.556 176.772 176.300 -0.141 0.000 1.032 33 R CA 0.233 56.240 56.100 -0.154 0.000 0.874 33 R CB 1.185 31.456 30.300 -0.048 0.000 1.256 33 R HN 2.699 nan 8.270 nan 0.000 0.468 34 G N 0.889 109.712 108.800 0.038 0.000 2.693 34 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 34 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 34 G C -0.925 174.076 174.900 0.169 0.000 1.354 34 G CA -0.255 44.889 45.100 0.072 0.000 0.873 34 G HN 0.752 nan 8.290 nan 0.000 0.562 35 S N 2.812 118.571 115.700 0.098 0.000 2.545 35 S HA 0.580 5.050 4.470 0.000 0.000 0.275 35 S C -1.936 172.710 174.600 0.077 0.000 1.299 35 S CA -0.473 57.775 58.200 0.081 0.000 1.048 35 S CB 1.499 64.712 63.200 0.021 0.000 0.938 35 S HN 0.711 nan 8.310 nan 0.000 0.496 36 P HA 0.104 nan 4.420 nan 0.000 0.267 36 P C 0.361 177.615 177.300 -0.077 0.000 1.200 36 P CA -0.240 62.893 63.100 0.055 0.000 0.772 36 P CB 0.535 32.243 31.700 0.014 0.000 0.855 37 K N 1.016 121.289 120.400 -0.212 0.000 2.242 37 K HA 0.064 4.384 4.320 0.000 0.000 0.200 37 K C 0.521 176.982 176.600 -0.232 0.000 1.050 37 K CA 1.047 57.083 56.287 -0.419 0.000 0.981 37 K CB -0.117 31.715 32.500 -1.114 0.000 0.795 37 K HN 0.644 nan 8.250 nan 0.000 0.477 38 D N -1.883 118.463 120.400 -0.090 0.000 3.057 38 D HA 0.275 4.915 4.640 0.000 0.000 0.328 38 D C 0.621 176.961 176.300 0.067 0.000 1.317 38 D CA -0.208 53.817 54.000 0.042 0.000 0.973 38 D CB -0.001 40.890 40.800 0.151 0.000 1.424 38 D HN -0.158 nan 8.370 nan 0.000 0.569 39 A N -0.376 122.497 122.820 0.088 0.000 1.872 39 A HA -0.001 4.319 4.320 0.000 0.000 0.214 39 A C 1.983 179.635 177.584 0.113 0.000 1.187 39 A CA 2.287 54.373 52.037 0.082 0.000 0.614 39 A CB -1.399 17.647 19.000 0.077 0.000 0.826 39 A HN 0.573 nan 8.150 nan 0.000 0.442 40 T N 0.056 114.682 114.554 0.120 0.000 2.699 40 T HA -0.192 4.158 4.350 0.000 0.000 0.268 40 T C 1.606 176.421 174.700 0.191 0.000 1.036 40 T CA 1.969 64.136 62.100 0.111 0.000 1.147 40 T CB -0.415 68.325 68.868 -0.213 0.000 0.862 40 T HN 0.545 nan 8.240 nan 0.000 0.446 41 D N 0.157 120.672 120.400 0.192 0.000 2.312 41 D HA 0.015 4.655 4.640 0.000 0.000 0.211 41 D C 2.302 178.688 176.300 0.145 0.000 0.964 41 D CA 0.457 54.591 54.000 0.223 0.000 0.877 41 D CB 0.032 40.933 40.800 0.169 0.000 0.924 41 D HN 0.153 nan 8.370 nan 0.000 0.515 42 R N -0.549 120.009 120.500 0.097 0.000 2.119 42 R HA 0.011 4.351 4.340 0.000 0.000 0.222 42 R C 2.229 178.550 176.300 0.036 0.000 1.088 42 R CA 0.482 56.601 56.100 0.032 0.000 0.984 42 R CB -0.565 29.745 30.300 0.016 0.000 0.884 42 R HN 0.317 nan 8.270 nan 0.000 0.447 43 c N 0.135 118.792 118.600 0.095 0.000 2.413 43 c HA -0.143 4.427 4.570 0.000 0.000 0.277 43 c C 2.925 177.051 174.090 0.059 0.000 1.265 43 c CA 0.538 56.894 56.329 0.046 0.000 1.752 43 c CB -1.076 41.483 42.510 0.083 0.000 1.998 43 c HN 0.588 nan 8.230 nan 0.000 0.489 44 c N 1.086 119.803 118.600 0.196 0.000 2.467 44 c HA 0.017 4.587 4.570 0.000 0.000 0.279 44 c C 2.673 176.813 174.090 0.083 0.000 1.347 44 c CA 0.812 57.267 56.329 0.211 0.000 1.748 44 c CB -1.812 40.892 42.510 0.324 0.000 1.977 44 c HN 0.593 nan 8.230 nan 0.000 0.501 45 V N 1.141 121.042 119.914 -0.022 0.000 2.343 45 V HA -0.184 3.936 4.120 0.000 0.000 0.247 45 V C 2.209 178.242 176.094 -0.102 0.000 1.051 45 V CA 2.740 64.936 62.300 -0.174 0.000 1.036 45 V CB -1.870 29.740 31.823 -0.355 0.000 0.654 45 V HN 0.496 nan 8.190 nan 0.000 0.451 46 T N -0.379 114.134 114.554 -0.068 0.000 2.652 46 T HA -0.242 4.108 4.350 0.000 0.000 0.267 46 T C 1.860 176.524 174.700 -0.059 0.000 1.039 46 T CA 2.211 64.274 62.100 -0.061 0.000 1.153 46 T CB -0.714 68.121 68.868 -0.055 0.000 0.863 46 T HN 0.779 nan 8.240 nan 0.000 0.428 47 H N 0.975 119.930 119.070 -0.192 0.000 2.352 47 H HA -0.141 4.415 4.556 0.000 0.000 0.299 47 H C 1.786 176.902 175.328 -0.353 0.000 1.097 47 H CA 1.692 57.550 56.048 -0.317 0.000 1.311 47 H CB 0.008 29.524 29.762 -0.410 0.000 1.377 47 H HN 0.262 nan 8.280 nan 0.000 0.504 48 D N -0.066 120.158 120.400 -0.293 0.000 2.117 48 D HA -0.135 4.505 4.640 0.000 0.000 0.197 48 D C 2.524 178.741 176.300 -0.138 0.000 0.987 48 D CA 1.135 54.977 54.000 -0.264 0.000 0.829 48 D CB -0.739 40.010 40.800 -0.086 0.000 0.961 48 D HN 0.373 nan 8.370 nan 0.000 0.460 49 c N 0.142 118.682 118.600 -0.099 0.000 2.413 49 c HA -0.150 4.420 4.570 0.000 0.000 0.277 49 c C 3.018 177.083 174.090 -0.042 0.000 1.265 49 c CA 0.123 56.418 56.329 -0.057 0.000 1.752 49 c CB -1.005 41.471 42.510 -0.057 0.000 1.998 49 c HN 0.498 nan 8.230 nan 0.000 0.489 50 c N -0.253 118.313 118.600 -0.057 0.000 2.436 50 c HA -0.144 4.427 4.570 0.000 0.000 0.277 50 c C 2.612 176.731 174.090 0.049 0.000 1.241 50 c CA 1.090 57.411 56.329 -0.014 0.000 1.721 50 c CB -1.501 41.004 42.510 -0.008 0.000 2.043 50 c HN 0.645 nan 8.230 nan 0.000 0.472 51 Y N 1.582 121.733 120.300 -0.248 0.000 2.165 51 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 51 Y C 2.522 178.342 175.900 -0.134 0.000 1.155 51 Y CA 1.599 59.562 58.100 -0.228 0.000 1.164 51 Y CB -0.735 37.540 38.460 -0.308 0.000 0.978 51 Y HN 0.439 nan 8.280 nan 0.000 0.513 52 K N -0.248 120.186 120.400 0.056 0.000 2.044 52 K HA -0.225 4.095 4.320 0.000 0.000 0.210 52 K C 2.226 178.822 176.600 -0.005 0.000 1.049 52 K CA 1.606 57.902 56.287 0.017 0.000 0.927 52 K CB -0.267 32.236 32.500 0.004 0.000 0.713 52 K HN 0.303 nan 8.250 nan 0.000 0.443 53 R N 0.446 120.939 120.500 -0.012 0.000 2.083 53 R HA -0.128 4.212 4.340 0.000 0.000 0.237 53 R C 2.326 178.605 176.300 -0.036 0.000 1.137 53 R CA 1.098 57.184 56.100 -0.023 0.000 0.951 53 R CB -0.411 29.874 30.300 -0.026 0.000 0.851 53 R HN 0.074 nan 8.270 nan 0.000 0.434 54 L N 1.346 122.536 121.223 -0.055 0.000 2.083 54 L HA -0.151 4.189 4.340 0.000 0.000 0.209 54 L C 2.091 178.918 176.870 -0.071 0.000 1.083 54 L CA 1.661 56.451 54.840 -0.084 0.000 0.752 54 L CB -0.682 41.283 42.059 -0.157 0.000 0.899 54 L HN 0.175 nan 8.230 nan 0.000 0.433 55 E N -0.746 119.417 120.200 -0.061 0.000 2.058 55 E HA -0.259 4.091 4.350 0.000 0.000 0.194 55 E C 2.192 178.778 176.600 -0.024 0.000 0.997 55 E CA 1.296 57.673 56.400 -0.038 0.000 0.801 55 E CB -0.043 29.647 29.700 -0.017 0.000 0.746 55 E HN 0.386 nan 8.360 nan 0.000 0.450 56 K N 0.226 120.614 120.400 -0.020 0.000 2.097 56 K HA -0.106 4.214 4.320 0.000 0.000 0.206 56 K C 1.821 178.410 176.600 -0.017 0.000 1.049 56 K CA 0.891 57.169 56.287 -0.015 0.000 0.933 56 K CB 0.022 32.514 32.500 -0.013 0.000 0.717 56 K HN -0.105 nan 8.250 nan 0.000 0.442 57 R N -0.599 119.887 120.500 -0.024 0.000 2.356 57 R HA 0.043 4.383 4.340 0.000 0.000 0.234 57 R C 0.318 176.604 176.300 -0.023 0.000 0.929 57 R CA 0.435 56.521 56.100 -0.023 0.000 1.084 57 R CB 0.536 30.819 30.300 -0.028 0.000 1.105 57 R HN 0.362 nan 8.270 nan 0.000 0.515 58 G N 0.302 109.088 108.800 -0.023 0.000 2.176 58 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 58 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 58 G C 0.066 174.951 174.900 -0.024 0.000 1.024 58 G CA 0.015 45.104 45.100 -0.019 0.000 0.755 58 G HN 0.353 nan 8.290 nan 0.000 0.507 59 c N 0.233 118.810 118.600 -0.039 0.000 2.405 59 c HA 0.777 5.347 4.570 0.000 0.000 0.365 59 c C 1.517 175.572 174.090 -0.059 0.000 1.233 59 c CA 0.057 56.356 56.329 -0.049 0.000 2.230 59 c CB 0.853 43.320 42.510 -0.072 0.000 2.443 59 c HN 0.858 nan 8.230 nan 0.000 0.556 60 G N 1.396 110.169 108.800 -0.044 0.000 2.569 60 G HA2 0.483 4.443 3.960 0.000 0.000 0.249 60 G HA3 0.483 4.443 3.960 0.000 0.000 0.249 60 G C 0.571 175.399 174.900 -0.120 0.000 1.216 60 G CA 0.599 45.680 45.100 -0.031 0.000 0.845 60 G HN 0.877 nan 8.290 nan 0.000 0.568 61 T N -1.482 112.983 114.554 -0.148 0.000 3.364 61 T HA 0.172 4.522 4.350 0.000 0.000 0.179 61 T C 1.812 176.352 174.700 -0.266 0.000 0.939 61 T CA 0.010 61.877 62.100 -0.389 0.000 1.094 61 T CB -0.012 68.510 68.868 -0.576 0.000 1.532 61 T HN 0.331 nan 8.240 nan 0.000 0.346 62 K N 0.769 121.036 120.400 -0.222 0.000 2.152 62 K HA 0.076 4.396 4.320 0.000 0.000 0.206 62 K C 1.274 177.633 176.600 -0.402 0.000 1.048 62 K CA 1.425 57.535 56.287 -0.295 0.000 0.933 62 K CB -0.301 31.887 32.500 -0.519 0.000 0.721 62 K HN 0.328 nan 8.250 nan 0.000 0.447 63 F N 0.128 120.073 119.950 -0.008 0.000 2.678 63 F HA 0.194 4.721 4.527 0.000 0.000 0.305 63 F C 0.307 176.098 175.800 -0.015 0.000 1.090 63 F CA -0.618 57.378 58.000 -0.006 0.000 1.272 63 F CB 0.339 39.338 39.000 -0.003 0.000 1.060 63 F HN -0.115 nan 8.300 nan 0.000 0.576 64 L N 1.280 122.563 121.223 0.100 0.000 2.265 64 L HA 0.440 4.780 4.340 0.000 0.000 0.289 64 L C 0.511 177.412 176.870 0.053 0.000 1.033 64 L CA -0.552 54.330 54.840 0.071 0.000 0.814 64 L CB 0.465 42.549 42.059 0.043 0.000 1.203 64 L HN 0.076 nan 8.230 nan 0.000 0.423 65 S N 4.150 119.865 115.700 0.025 0.000 2.617 65 S HA 0.678 5.148 4.470 0.000 0.000 0.269 65 S C -0.566 174.061 174.600 0.046 0.000 1.292 65 S CA -0.233 57.928 58.200 -0.066 0.000 1.010 65 S CB 1.066 64.237 63.200 -0.049 0.000 0.944 65 S HN 0.661 nan 8.310 nan 0.000 0.536 66 Y N -1.857 118.496 120.300 0.088 0.000 2.670 66 Y HA 0.735 5.285 4.550 0.000 0.000 0.334 66 Y C -1.186 174.807 175.900 0.156 0.000 1.185 66 Y CA -1.482 56.678 58.100 0.099 0.000 1.053 66 Y CB 0.878 39.391 38.460 0.088 0.000 1.298 66 Y HN 0.851 nan 8.280 nan 0.000 0.459 67 K N 1.373 122.033 120.400 0.432 0.000 2.340 67 K HA 0.842 5.162 4.320 0.000 0.000 0.244 67 K C -1.623 175.263 176.600 0.477 0.000 0.973 67 K CA -0.600 55.870 56.287 0.306 0.000 0.828 67 K CB 2.968 35.531 32.500 0.105 0.000 1.226 67 K HN 0.851 nan 8.250 nan 0.000 0.437 68 F N -1.962 118.093 119.950 0.174 0.000 2.713 68 F HA 0.561 5.088 4.527 0.000 0.000 0.311 68 F C -1.241 174.609 175.800 0.084 0.000 1.141 68 F CA -0.928 57.151 58.000 0.132 0.000 0.939 68 F CB 1.263 40.367 39.000 0.173 0.000 1.325 68 F HN 0.671 nan 8.300 nan 0.000 0.453 69 S N 0.941 116.761 115.700 0.200 0.000 2.677 69 S HA 0.861 5.331 4.470 0.000 0.000 0.304 69 S C -1.547 173.184 174.600 0.218 0.000 1.108 69 S CA -0.674 57.578 58.200 0.087 0.000 0.944 69 S CB 2.205 65.438 63.200 0.056 0.000 1.127 69 S HN 1.213 nan 8.310 nan 0.000 0.511 70 N N -0.587 118.195 118.700 0.136 0.000 2.446 70 N HA 0.246 4.986 4.740 0.000 0.000 0.272 70 N C -1.927 173.630 175.510 0.079 0.000 1.127 70 N CA -0.703 52.434 53.050 0.144 0.000 0.896 70 N CB 1.625 40.236 38.487 0.207 0.000 1.658 70 N HN 0.499 nan 8.380 nan 0.000 0.483 71 S N 0.730 116.469 115.700 0.065 0.000 2.457 71 S HA 0.582 5.052 4.470 0.000 0.000 0.216 71 S C 1.160 175.786 174.600 0.042 0.000 1.392 71 S CA 0.119 58.344 58.200 0.043 0.000 1.102 71 S CB 0.135 63.355 63.200 0.033 0.000 1.114 71 S HN 1.128 nan 8.310 nan 0.000 0.484 72 G N 3.250 112.077 108.800 0.045 0.000 2.687 72 G HA2 -0.346 3.614 3.960 0.000 0.000 0.303 72 G HA3 -0.346 3.614 3.960 0.000 0.000 0.303 72 G C 1.032 175.963 174.900 0.052 0.000 1.209 72 G CA 0.509 45.634 45.100 0.041 0.000 0.968 72 G HN 0.621 nan 8.290 nan 0.000 0.549 73 S N 0.904 116.628 115.700 0.039 0.000 2.535 73 S HA 0.234 4.704 4.470 0.000 0.000 0.214 73 S C 1.107 175.726 174.600 0.032 0.000 0.980 73 S CA 0.379 58.600 58.200 0.034 0.000 0.907 73 S CB 0.211 63.423 63.200 0.019 0.000 0.790 73 S HN 0.585 nan 8.310 nan 0.000 0.510 74 R N 1.774 122.297 120.500 0.038 0.000 2.210 74 R HA 0.384 4.725 4.340 0.000 0.000 0.338 74 R C -1.139 175.199 176.300 0.064 0.000 1.062 74 R CA -0.098 56.023 56.100 0.035 0.000 0.902 74 R CB 0.118 30.435 30.300 0.029 0.000 1.050 74 R HN 0.208 nan 8.270 nan 0.000 0.461 75 I N 2.881 123.481 120.570 0.051 0.000 2.385 75 I HA 0.210 4.380 4.170 0.000 0.000 0.294 75 I C -0.108 176.045 176.117 0.061 0.000 0.988 75 I CA -0.093 61.257 61.300 0.084 0.000 1.265 75 I CB 2.211 40.204 38.000 -0.010 0.000 1.388 75 I HN 0.507 nan 8.210 nan 0.000 0.480 76 T N 4.905 119.530 114.554 0.118 0.000 2.890 76 T HA 0.304 4.654 4.350 0.000 0.000 0.295 76 T C -0.559 174.213 174.700 0.121 0.000 0.993 76 T CA -0.356 61.793 62.100 0.082 0.000 0.979 76 T CB 0.695 69.606 68.868 0.072 0.000 0.967 76 T HN 0.487 nan 8.240 nan 0.000 0.441 77 c N 2.272 120.907 118.600 0.058 0.000 2.534 77 c HA 0.756 5.326 4.570 0.000 0.000 0.385 77 c C 1.708 175.835 174.090 0.061 0.000 1.264 77 c CA -0.126 56.239 56.329 0.061 0.000 2.342 77 c CB 0.343 42.825 42.510 -0.047 0.000 2.564 77 c HN 1.104 nan 8.230 nan 0.000 0.603 78 A N 0.757 123.627 122.820 0.082 0.000 1.895 78 A HA 0.241 4.561 4.320 0.000 0.000 0.198 78 A C 1.045 178.663 177.584 0.057 0.000 1.709 78 A CA 0.040 52.115 52.037 0.063 0.000 1.194 78 A CB -0.506 18.538 19.000 0.074 0.000 1.260 78 A HN 0.608 nan 8.150 nan 0.000 0.441 79 K N 1.885 122.340 120.400 0.092 0.000 3.963 79 K HA -0.186 4.134 4.320 0.000 0.000 0.223 79 K C 0.792 177.429 176.600 0.061 0.000 0.669 79 K CA 0.904 57.255 56.287 0.107 0.000 0.929 79 K CB -1.828 30.764 32.500 0.153 0.000 1.677 79 K HN 0.592 nan 8.250 nan 0.000 0.352 80 Q N 0.319 120.148 119.800 0.048 0.000 2.638 80 Q HA -0.306 4.034 4.340 0.000 0.000 0.465 80 Q C 0.003 176.014 176.000 0.019 0.000 0.502 80 Q CA 2.681 58.502 55.803 0.031 0.000 1.006 80 Q CB -0.796 27.962 28.738 0.033 0.000 1.947 80 Q HN 0.833 nan 8.270 nan 0.000 1.085 81 D N 0.180 120.591 120.400 0.019 0.000 2.400 81 D HA 0.025 4.665 4.640 0.000 0.000 0.238 81 D C 0.520 176.820 176.300 -0.000 0.000 1.157 81 D CA 0.654 54.659 54.000 0.009 0.000 0.889 81 D CB 0.869 41.675 40.800 0.010 0.000 1.199 81 D HN 0.417 nan 8.370 nan 0.000 0.436 82 S N 1.766 117.460 115.700 -0.009 0.000 2.412 82 S HA -0.303 4.167 4.470 0.000 0.000 0.246 82 S C 2.054 176.636 174.600 -0.031 0.000 1.073 82 S CA 1.581 59.768 58.200 -0.021 0.000 1.186 82 S CB -1.029 62.159 63.200 -0.021 0.000 1.084 82 S HN 0.735 nan 8.310 nan 0.000 0.434 83 c N 1.631 120.215 118.600 -0.026 0.000 2.393 83 c HA -0.073 4.497 4.570 0.000 0.000 0.276 83 c C 2.958 177.027 174.090 -0.035 0.000 1.215 83 c CA 0.983 57.290 56.329 -0.037 0.000 1.743 83 c CB -1.309 41.186 42.510 -0.026 0.000 2.044 83 c HN 0.553 nan 8.230 nan 0.000 0.464 84 R N 1.256 121.758 120.500 0.004 0.000 2.081 84 R HA -0.121 4.219 4.340 0.000 0.000 0.235 84 R C 2.406 178.695 176.300 -0.018 0.000 1.131 84 R CA 1.963 58.095 56.100 0.054 0.000 0.960 84 R CB -0.310 30.050 30.300 0.100 0.000 0.856 84 R HN 0.718 nan 8.270 nan 0.000 0.436 85 S N 0.392 116.068 115.700 -0.039 0.000 2.395 85 S HA -0.090 4.380 4.470 0.000 0.000 0.225 85 S C 1.888 176.406 174.600 -0.136 0.000 1.027 85 S CA 0.469 58.620 58.200 -0.082 0.000 0.965 85 S CB -0.111 63.064 63.200 -0.042 0.000 0.812 85 S HN 0.284 nan 8.310 nan 0.000 0.482 86 Q N 0.502 120.236 119.800 -0.110 0.000 2.046 86 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 86 Q C 2.263 178.168 176.000 -0.159 0.000 0.975 86 Q CA 1.223 56.957 55.803 -0.115 0.000 0.836 86 Q CB -0.455 28.230 28.738 -0.088 0.000 0.896 86 Q HN 0.485 nan 8.270 nan 0.000 0.428 87 L N 0.728 121.841 121.223 -0.183 0.000 2.013 87 L HA -0.219 4.121 4.340 0.000 0.000 0.212 87 L C 2.455 179.112 176.870 -0.355 0.000 1.073 87 L CA 1.885 56.591 54.840 -0.224 0.000 0.753 87 L CB -1.081 40.890 42.059 -0.146 0.000 0.890 87 L HN 0.335 nan 8.230 nan 0.000 0.432 88 c N -0.129 118.081 118.600 -0.650 0.000 2.413 88 c HA -0.131 4.439 4.570 0.000 0.000 0.277 88 c C 2.698 176.491 174.090 -0.495 0.000 1.265 88 c CA 1.058 56.760 56.329 -1.045 0.000 1.752 88 c CB -0.969 40.996 42.510 -0.908 0.000 1.998 88 c HN 0.623 nan 8.230 nan 0.000 0.489 89 E N -0.432 119.587 120.200 -0.302 0.000 2.208 89 E HA -0.114 4.236 4.350 0.000 0.000 0.193 89 E C 2.255 178.765 176.600 -0.150 0.000 0.988 89 E CA 1.142 57.428 56.400 -0.191 0.000 0.828 89 E CB -0.552 29.067 29.700 -0.135 0.000 0.763 89 E HN 0.748 nan 8.360 nan 0.000 0.478 90 c N 1.333 119.864 118.600 -0.115 0.000 2.432 90 c HA -0.124 4.446 4.570 0.000 0.000 0.277 90 c C 2.286 176.355 174.090 -0.034 0.000 1.249 90 c CA 0.717 57.045 56.329 -0.001 0.000 1.725 90 c CB -0.669 41.921 42.510 0.133 0.000 2.028 90 c HN 0.390 nan 8.230 nan 0.000 0.477 91 D N 0.410 120.741 120.400 -0.115 0.000 2.117 91 D HA -0.117 4.523 4.640 0.000 0.000 0.198 91 D C 2.199 178.360 176.300 -0.232 0.000 0.982 91 D CA 0.991 54.817 54.000 -0.290 0.000 0.828 91 D CB -0.473 40.269 40.800 -0.096 0.000 0.967 91 D HN 0.488 nan 8.370 nan 0.000 0.464 92 K N 0.614 120.880 120.400 -0.223 0.000 2.032 92 K HA -0.134 4.186 4.320 0.000 0.000 0.209 92 K C 1.984 178.468 176.600 -0.194 0.000 1.048 92 K CA 1.325 57.491 56.287 -0.202 0.000 0.927 92 K CB -0.064 32.321 32.500 -0.191 0.000 0.712 92 K HN 0.039 nan 8.250 nan 0.000 0.441 93 A N 1.115 123.820 122.820 -0.192 0.000 1.877 93 A HA -0.132 4.188 4.320 0.000 0.000 0.216 93 A C 2.350 179.768 177.584 -0.277 0.000 1.186 93 A CA 2.043 53.969 52.037 -0.185 0.000 0.620 93 A CB -0.874 18.041 19.000 -0.142 0.000 0.822 93 A HN 0.499 nan 8.150 nan 0.000 0.443 94 A N -0.225 122.358 122.820 -0.395 0.000 1.877 94 A HA 0.143 4.463 4.320 0.000 0.000 0.216 94 A C 2.524 179.572 177.584 -0.893 0.000 1.186 94 A CA 2.255 53.882 52.037 -0.684 0.000 0.620 94 A CB -1.070 17.331 19.000 -0.999 0.000 0.822 94 A HN 1.104 nan 8.150 nan 0.000 0.443 95 A N -1.143 121.367 122.820 -0.517 0.000 1.902 95 A HA -0.067 4.253 4.320 0.000 0.000 0.217 95 A C 2.304 179.730 177.584 -0.265 0.000 1.181 95 A CA 2.273 54.082 52.037 -0.381 0.000 0.623 95 A CB -1.214 17.691 19.000 -0.158 0.000 0.818 95 A HN 0.435 nan 8.150 nan 0.000 0.443 96 T N -1.068 113.354 114.554 -0.220 0.000 2.708 96 T HA -0.195 4.155 4.350 0.000 0.000 0.266 96 T C 1.968 176.600 174.700 -0.112 0.000 1.037 96 T CA 1.409 63.431 62.100 -0.130 0.000 1.146 96 T CB -0.831 67.971 68.868 -0.110 0.000 0.865 96 T HN 0.615 nan 8.240 nan 0.000 0.435 97 c N 1.074 119.568 118.600 -0.177 0.000 2.401 97 c HA -0.125 4.445 4.570 0.000 0.000 0.276 97 c C 2.356 176.463 174.090 0.029 0.000 1.233 97 c CA 0.481 56.748 56.329 -0.104 0.000 1.753 97 c CB -1.777 40.632 42.510 -0.168 0.000 2.029 97 c HN 0.455 nan 8.230 nan 0.000 0.478 98 F N 1.802 121.657 119.950 -0.160 0.000 2.065 98 F HA -0.086 4.441 4.527 0.000 0.000 0.298 98 F C 2.671 178.419 175.800 -0.088 0.000 1.112 98 F CA 1.474 59.345 58.000 -0.215 0.000 1.212 98 F CB -1.720 36.932 39.000 -0.580 0.000 0.975 98 F HN 0.312 nan 8.300 nan 0.000 0.476 99 A N 0.005 122.891 122.820 0.110 0.000 1.908 99 A HA -0.212 4.108 4.320 0.000 0.000 0.218 99 A C 2.328 179.944 177.584 0.054 0.000 1.181 99 A CA 1.642 53.716 52.037 0.061 0.000 0.627 99 A CB -0.736 18.276 19.000 0.019 0.000 0.818 99 A HN 0.354 nan 8.150 nan 0.000 0.445 100 R N -0.491 120.035 120.500 0.044 0.000 2.235 100 R HA 0.022 4.362 4.340 0.000 0.000 0.213 100 R C 0.456 176.790 176.300 0.056 0.000 1.059 100 R CA 1.002 57.124 56.100 0.036 0.000 0.997 100 R CB -0.083 30.227 30.300 0.018 0.000 0.884 100 R HN 0.500 nan 8.270 nan 0.000 0.462 101 N N 0.129 118.882 118.700 0.089 0.000 2.200 101 N HA 0.031 4.771 4.740 0.000 0.000 0.224 101 N C 0.619 176.207 175.510 0.131 0.000 1.179 101 N CA 0.002 53.115 53.050 0.105 0.000 0.877 101 N CB 0.771 39.331 38.487 0.122 0.000 1.072 101 N HN 0.104 nan 8.380 nan 0.000 0.519 102 K N 0.954 121.425 120.400 0.118 0.000 2.160 102 K HA -0.120 4.200 4.320 0.000 0.000 0.206 102 K C 1.715 178.377 176.600 0.104 0.000 1.047 102 K CA 1.750 58.101 56.287 0.108 0.000 0.930 102 K CB 0.097 32.624 32.500 0.045 0.000 0.720 102 K HN 0.227 nan 8.250 nan 0.000 0.450 103 T N -1.879 112.724 114.554 0.081 0.000 2.881 103 T HA -0.133 4.217 4.350 0.000 0.000 0.270 103 T C 1.772 176.526 174.700 0.090 0.000 1.068 103 T CA 1.678 63.819 62.100 0.068 0.000 1.131 103 T CB -0.473 68.425 68.868 0.050 0.000 0.871 103 T HN 0.336 nan 8.240 nan 0.000 0.479 104 T N -2.466 112.157 114.554 0.115 0.000 3.054 104 T HA 0.214 4.564 4.350 0.000 0.000 0.255 104 T C 0.379 175.178 174.700 0.165 0.000 1.035 104 T CA -0.796 61.375 62.100 0.118 0.000 0.941 104 T CB -0.790 68.140 68.868 0.104 0.000 1.026 104 T HN 0.388 nan 8.240 nan 0.000 0.533 105 Y N 3.673 124.000 120.300 0.046 0.000 2.804 105 Y HA 0.240 4.790 4.550 0.000 0.000 0.338 105 Y C 0.025 175.981 175.900 0.093 0.000 1.252 105 Y CA -0.621 57.504 58.100 0.041 0.000 1.576 105 Y CB -0.113 38.300 38.460 -0.078 0.000 1.223 105 Y HN 0.132 nan 8.280 nan 0.000 0.536 106 N N 5.792 124.465 118.700 -0.045 0.000 2.444 106 N HA 0.094 4.834 4.740 0.000 0.000 0.262 106 N C 0.546 175.881 175.510 -0.291 0.000 0.974 106 N CA -0.463 52.504 53.050 -0.139 0.000 0.933 106 N CB 1.212 39.522 38.487 -0.296 0.000 1.137 106 N HN 0.810 nan 8.380 nan 0.000 0.498 107 K N 3.029 123.358 120.400 -0.118 0.000 2.519 107 K HA -0.073 4.247 4.320 0.000 0.000 0.196 107 K C 1.273 177.750 176.600 -0.204 0.000 1.041 107 K CA 1.056 57.295 56.287 -0.080 0.000 0.954 107 K CB 0.236 32.746 32.500 0.016 0.000 0.774 107 K HN 0.438 nan 8.250 nan 0.000 0.480 108 K N -0.362 119.835 120.400 -0.339 0.000 2.296 108 K HA -0.106 4.214 4.320 0.000 0.000 0.200 108 K C 0.509 176.894 176.600 -0.358 0.000 1.048 108 K CA 0.874 56.932 56.287 -0.382 0.000 0.966 108 K CB 0.175 32.334 32.500 -0.569 0.000 0.754 108 K HN 0.195 nan 8.250 nan 0.000 0.466 109 Y N 0.446 120.512 120.300 -0.388 0.000 2.467 109 Y HA 0.143 4.693 4.550 0.000 0.000 0.250 109 Y C 1.960 177.386 175.900 -0.790 0.000 1.155 109 Y CA -0.388 57.330 58.100 -0.636 0.000 1.249 109 Y CB -0.163 37.597 38.460 -1.167 0.000 1.146 109 Y HN 0.141 nan 8.280 nan 0.000 0.524 110 Q N 0.192 119.703 119.800 -0.482 0.000 2.062 110 Q HA -0.210 4.131 4.340 0.000 0.000 0.209 110 Q C -0.341 175.465 176.000 -0.323 0.000 0.996 110 Q CA 1.888 57.444 55.803 -0.410 0.000 0.859 110 Q CB -0.065 28.352 28.738 -0.536 0.000 0.920 110 Q HN 0.425 nan 8.270 nan 0.000 0.415 111 Y N -0.391 119.945 120.300 0.060 0.000 2.747 111 Y HA 0.277 4.827 4.550 0.000 0.000 0.362 111 Y C -1.451 174.497 175.900 0.080 0.000 1.026 111 Y CA -1.040 57.095 58.100 0.058 0.000 1.135 111 Y CB 0.125 38.557 38.460 -0.047 0.000 1.175 111 Y HN 0.086 nan 8.280 nan 0.000 0.643 112 Y N 1.005 121.371 120.300 0.109 0.000 2.335 112 Y HA 0.484 5.034 4.550 0.000 0.000 0.339 112 Y C 0.301 176.248 175.900 0.079 0.000 0.987 112 Y CA -0.768 57.385 58.100 0.088 0.000 1.140 112 Y CB 0.997 39.474 38.460 0.028 0.000 1.173 112 Y HN 0.258 nan 8.280 nan 0.000 0.486 113 S N 5.047 120.675 115.700 -0.119 0.000 2.499 113 S HA 0.050 4.521 4.470 0.000 0.000 0.275 113 S C 0.733 175.257 174.600 -0.128 0.000 1.257 113 S CA -0.793 57.323 58.200 -0.140 0.000 1.050 113 S CB 0.627 63.642 63.200 -0.307 0.000 0.937 113 S HN 0.725 nan 8.310 nan 0.000 0.490 114 N N 2.393 121.082 118.700 -0.017 0.000 2.585 114 N HA -0.065 4.676 4.740 0.000 0.000 0.188 114 N C 1.363 176.837 175.510 -0.060 0.000 1.102 114 N CA 0.624 53.678 53.050 0.008 0.000 0.920 114 N CB -0.098 38.390 38.487 0.002 0.000 0.963 114 N HN 0.584 nan 8.380 nan 0.000 0.447 115 K N -0.197 120.085 120.400 -0.197 0.000 2.097 115 K HA -0.079 4.241 4.320 0.000 0.000 0.206 115 K C 0.628 177.123 176.600 -0.174 0.000 1.049 115 K CA 1.116 57.248 56.287 -0.258 0.000 0.933 115 K CB -0.069 32.125 32.500 -0.510 0.000 0.717 115 K HN 0.514 nan 8.250 nan 0.000 0.442 116 H N -1.891 117.145 119.070 -0.056 0.000 2.517 116 H HA 0.153 4.709 4.556 0.000 0.000 0.282 116 H C -0.320 175.082 175.328 0.124 0.000 1.023 116 H CA -0.882 55.145 56.048 -0.036 0.000 1.169 116 H CB 0.327 29.942 29.762 -0.246 0.000 1.454 116 H HN 0.025 nan 8.280 nan 0.000 0.556 117 c N 3.146 121.867 118.600 0.201 0.000 2.273 117 c HA 0.467 5.037 4.570 0.000 0.000 0.328 117 c C 0.445 174.584 174.090 0.083 0.000 1.275 117 c CA -0.668 55.758 56.329 0.161 0.000 1.704 117 c CB -0.469 42.093 42.510 0.087 0.000 2.326 117 c HN 0.645 nan 8.230 nan 0.000 0.517 118 R N 2.887 123.434 120.500 0.079 0.000 2.764 118 R HA 0.896 5.236 4.340 0.000 0.000 0.270 118 R C -0.154 176.175 176.300 0.048 0.000 1.014 118 R CA -0.277 55.857 56.100 0.056 0.000 0.904 118 R CB 1.392 31.727 30.300 0.057 0.000 1.236 118 R HN 1.056 nan 8.270 nan 0.000 0.466 119 G N 0.265 109.090 108.800 0.042 0.000 2.331 119 G HA2 -0.039 3.921 3.960 0.000 0.000 0.479 119 G HA3 -0.039 3.921 3.960 0.000 0.000 0.479 119 G C -1.400 173.525 174.900 0.041 0.000 1.262 119 G CA -0.574 44.548 45.100 0.037 0.000 1.029 119 G HN 0.659 nan 8.290 nan 0.000 0.487 120 S N 0.503 116.226 115.700 0.038 0.000 2.474 120 S HA 0.531 5.001 4.470 0.000 0.000 0.276 120 S C 0.417 175.050 174.600 0.055 0.000 1.227 120 S CA 0.062 58.284 58.200 0.038 0.000 1.050 120 S CB 1.206 64.421 63.200 0.024 0.000 0.939 120 S HN 0.923 nan 8.310 nan 0.000 0.490 121 T N 5.877 120.471 114.554 0.066 0.000 2.817 121 T HA 0.119 4.469 4.350 0.000 0.000 0.295 121 T C -1.153 173.573 174.700 0.045 0.000 0.958 121 T CA -0.941 61.217 62.100 0.097 0.000 1.157 121 T CB 0.204 69.131 68.868 0.099 0.000 0.898 121 T HN 0.439 nan 8.240 nan 0.000 0.536 122 P HA -0.138 nan 4.420 nan 0.000 0.218 122 P C 0.323 177.604 177.300 -0.031 0.000 1.146 122 P CA 0.632 63.710 63.100 -0.037 0.000 0.813 122 P CB 0.094 31.729 31.700 -0.108 0.000 0.778 123 R N -2.428 118.057 120.500 -0.024 0.000 1.134 123 R HA -0.108 4.232 4.340 0.000 0.000 0.422 123 R C -0.364 175.919 176.300 -0.029 0.000 1.353 123 R CA 0.397 56.487 56.100 -0.017 0.000 1.224 123 R CB -1.588 28.707 30.300 -0.009 0.000 3.509 123 R HN 0.261 nan 8.270 nan 0.000 0.499 124 c N 0.000 118.585 118.600 -0.025 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.312 56.329 -0.028 0.000 1.963 124 c CB 0.000 42.492 42.510 -0.029 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568