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 2f08_1_C DATA FIRST_RESID 1 DATA SEQUENCE DQVDVKDcAN NEIKKVMVDG cHGSDPcIIH RGKPFTLEAL FDANQNTKTA DATA SEQUENCE KIEIKASLDG LEIDVPGIDT NAcHFVKcPL VKGQQYDIKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKL IGDNGVLAcA IATHGKIRD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.253 176.300 -0.078 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 Q N 1.324 121.048 119.800 -0.126 0.000 2.421 2 Q HA 0.397 4.737 4.340 0.000 0.000 0.255 2 Q C -0.268 175.658 176.000 -0.124 0.000 1.013 2 Q CA -0.173 55.571 55.803 -0.097 0.000 0.895 2 Q CB 1.214 29.902 28.738 -0.084 0.000 1.271 2 Q HN 0.123 nan 8.270 nan 0.000 0.460 3 V N -0.173 119.709 119.914 -0.053 0.000 2.864 3 V HA 0.454 4.574 4.120 0.000 0.000 0.314 3 V C -1.070 175.033 176.094 0.014 0.000 1.073 3 V CA -1.127 61.163 62.300 -0.017 0.000 0.956 3 V CB 1.950 33.795 31.823 0.037 0.000 1.023 3 V HN 0.786 nan 8.190 nan 0.000 0.435 4 D N 2.687 123.118 120.400 0.051 0.000 2.339 4 D HA 0.494 5.134 4.640 0.000 0.000 0.256 4 D C 0.055 176.409 176.300 0.089 0.000 1.214 4 D CA 0.456 54.502 54.000 0.077 0.000 0.877 4 D CB 1.268 42.142 40.800 0.123 0.000 1.111 4 D HN 0.951 nan 8.370 nan 0.000 0.478 5 V N -0.187 119.753 119.914 0.043 0.000 2.914 5 V HA 0.649 4.769 4.120 0.000 0.000 0.314 5 V C -0.394 175.703 176.094 0.004 0.000 1.084 5 V CA -1.142 61.169 62.300 0.019 0.000 0.963 5 V CB 2.183 34.012 31.823 0.009 0.000 1.025 5 V HN 0.060 nan 8.190 nan 0.000 0.432 6 K N 2.299 122.690 120.400 -0.015 0.000 2.183 6 K HA 0.423 4.743 4.320 0.000 0.000 0.274 6 K C -0.336 176.251 176.600 -0.021 0.000 1.009 6 K CA -0.242 56.035 56.287 -0.018 0.000 0.888 6 K CB 1.005 33.487 32.500 -0.030 0.000 1.078 6 K HN 0.946 nan 8.250 nan 0.000 0.459 7 D N 1.672 122.063 120.400 -0.015 0.000 2.341 7 D HA 0.086 4.726 4.640 0.000 0.000 0.245 7 D C -0.354 175.931 176.300 -0.025 0.000 1.106 7 D CA -0.218 53.771 54.000 -0.018 0.000 0.905 7 D CB 0.823 41.618 40.800 -0.008 0.000 1.202 7 D HN 0.736 nan 8.370 nan 0.000 0.426 8 c N 2.231 120.811 118.600 -0.033 0.000 3.144 8 c HA 0.818 5.388 4.570 0.000 0.000 0.253 8 c C 0.505 174.573 174.090 -0.036 0.000 2.010 8 c CA -0.330 55.978 56.329 -0.035 0.000 1.698 8 c CB -0.894 41.589 42.510 -0.045 0.000 3.346 8 c HN 0.544 nan 8.230 nan 0.000 0.449 9 A N 1.859 124.663 122.820 -0.028 0.000 2.770 9 A HA 0.728 5.048 4.320 0.000 0.000 0.183 9 A C -0.007 177.570 177.584 -0.011 0.000 1.077 9 A CA 0.169 52.191 52.037 -0.024 0.000 1.468 9 A CB 0.062 19.044 19.000 -0.029 0.000 2.037 9 A HN 0.245 nan 8.150 nan 0.000 0.730 10 N N 0.376 119.076 118.700 -0.001 0.000 2.588 10 N HA 0.191 4.931 4.740 0.000 0.000 0.298 10 N C -0.680 174.839 175.510 0.016 0.000 1.718 10 N CA 0.209 53.263 53.050 0.007 0.000 0.888 10 N CB -0.056 38.436 38.487 0.009 0.000 1.389 10 N HN 0.409 nan 8.380 nan 0.000 0.491 11 N N 0.395 119.104 118.700 0.015 0.000 2.782 11 N HA -0.163 4.577 4.740 0.000 0.000 0.251 11 N C 0.204 175.741 175.510 0.045 0.000 1.101 11 N CA 1.066 54.131 53.050 0.024 0.000 0.764 11 N CB -0.793 37.706 38.487 0.019 0.000 1.122 11 N HN 0.653 nan 8.380 nan 0.000 0.561 12 E N -0.263 119.974 120.200 0.062 0.000 2.418 12 E HA -0.022 4.328 4.350 0.000 0.000 0.197 12 E C 0.871 177.568 176.600 0.162 0.000 1.026 12 E CA 0.332 56.800 56.400 0.114 0.000 0.862 12 E CB 0.345 30.137 29.700 0.152 0.000 0.799 12 E HN 0.393 nan 8.360 nan 0.000 0.518 13 I N 2.869 123.504 120.570 0.109 0.000 2.379 13 I HA 0.022 4.192 4.170 0.000 0.000 0.290 13 I C 1.238 177.407 176.117 0.086 0.000 1.063 13 I CA -0.067 61.301 61.300 0.114 0.000 1.351 13 I CB 1.223 39.247 38.000 0.041 0.000 1.410 13 I HN -0.133 nan 8.210 nan 0.000 0.505 14 K N 5.877 126.337 120.400 0.100 0.000 2.067 14 K HA 0.054 4.374 4.320 0.000 0.000 0.203 14 K C 0.472 177.096 176.600 0.041 0.000 1.048 14 K CA 1.027 57.348 56.287 0.058 0.000 0.954 14 K CB 0.193 32.721 32.500 0.047 0.000 0.737 14 K HN 0.657 nan 8.250 nan 0.000 0.444 15 K N -1.014 119.415 120.400 0.049 0.000 2.587 15 K HA 0.447 4.767 4.320 0.000 0.000 0.276 15 K C -1.501 175.119 176.600 0.034 0.000 0.956 15 K CA -0.882 55.423 56.287 0.029 0.000 0.857 15 K CB 2.106 34.615 32.500 0.016 0.000 1.431 15 K HN -0.175 nan 8.250 nan 0.000 0.420 16 V N 3.545 123.468 119.914 0.016 0.000 2.760 16 V HA 0.696 4.816 4.120 0.000 0.000 0.309 16 V C -1.398 174.693 176.094 -0.004 0.000 1.077 16 V CA -0.649 61.658 62.300 0.011 0.000 0.910 16 V CB 1.944 33.772 31.823 0.008 0.000 1.008 16 V HN 0.916 nan 8.190 nan 0.000 0.424 17 M N 6.836 126.428 119.600 -0.013 0.000 2.572 17 M HA 0.878 5.358 4.480 0.000 0.000 0.299 17 M C -1.166 175.101 176.300 -0.056 0.000 1.205 17 M CA -0.894 54.389 55.300 -0.028 0.000 0.876 17 M CB 1.750 34.335 32.600 -0.024 0.000 1.728 17 M HN 0.909 nan 8.290 nan 0.000 0.458 18 V N -0.896 118.975 119.914 -0.071 0.000 2.760 18 V HA 0.504 4.624 4.120 0.000 0.000 0.309 18 V C -1.097 174.921 176.094 -0.126 0.000 1.077 18 V CA -0.495 61.703 62.300 -0.171 0.000 0.910 18 V CB 1.972 33.636 31.823 -0.265 0.000 1.008 18 V HN 0.942 nan 8.190 nan 0.000 0.424 19 D N 3.792 124.094 120.400 -0.163 0.000 2.479 19 D HA 0.449 5.089 4.640 0.000 0.000 0.257 19 D C 1.279 177.568 176.300 -0.019 0.000 1.230 19 D CA 2.570 56.524 54.000 -0.077 0.000 0.912 19 D CB 0.431 41.183 40.800 -0.080 0.000 1.130 19 D HN 1.615 nan 8.370 nan 0.000 0.515 20 G N 2.108 110.925 108.800 0.029 0.000 2.141 20 G HA2 -0.245 3.716 3.960 0.000 0.000 0.242 20 G HA3 -0.245 3.716 3.960 0.000 0.000 0.242 20 G C 0.277 175.233 174.900 0.094 0.000 0.982 20 G CA 0.019 45.162 45.100 0.073 0.000 0.662 20 G HN 0.643 nan 8.290 nan 0.000 0.527 21 c N -1.109 117.543 118.600 0.087 0.000 2.719 21 c HA 0.942 5.512 4.570 0.000 0.000 0.327 21 c C -0.095 174.083 174.090 0.146 0.000 1.238 21 c CA -0.570 55.829 56.329 0.116 0.000 1.727 21 c CB 1.911 44.492 42.510 0.118 0.000 2.256 21 c HN 0.673 nan 8.230 nan 0.000 0.489 22 H N -0.906 118.181 119.070 0.030 0.000 3.087 22 H HA 0.506 5.062 4.556 0.000 0.000 0.348 22 H C 0.473 175.805 175.328 0.005 0.000 1.092 22 H CA 0.986 57.043 56.048 0.016 0.000 1.285 22 H CB 1.015 30.782 29.762 0.009 0.000 1.875 22 H HN 1.114 nan 8.280 nan 0.000 0.512 23 G N 2.472 111.113 108.800 -0.265 0.000 2.685 23 G HA2 -0.407 3.553 3.960 0.000 0.000 0.329 23 G HA3 -0.407 3.553 3.960 0.000 0.000 0.329 23 G C 0.953 175.841 174.900 -0.019 0.000 1.271 23 G CA 1.233 46.267 45.100 -0.109 0.000 1.003 23 G HN 1.372 nan 8.290 nan 0.000 0.549 24 S N 0.626 116.289 115.700 -0.061 0.000 2.602 24 S HA 0.400 4.870 4.470 0.000 0.000 0.240 24 S C 0.042 174.391 174.600 -0.418 0.000 0.992 24 S CA 0.571 58.591 58.200 -0.301 0.000 0.971 24 S CB 0.428 63.437 63.200 -0.320 0.000 0.855 24 S HN 0.555 nan 8.310 nan 0.000 0.481 25 D N 3.478 123.805 120.400 -0.121 0.000 2.360 25 D HA 0.299 4.939 4.640 0.000 0.000 0.242 25 D C -2.671 173.612 176.300 -0.028 0.000 1.184 25 D CA -1.578 52.382 54.000 -0.068 0.000 0.930 25 D CB 0.053 40.865 40.800 0.021 0.000 1.161 25 D HN 0.108 nan 8.370 nan 0.000 0.447 26 P HA -0.019 nan 4.420 nan 0.000 0.262 26 P C -0.362 176.986 177.300 0.080 0.000 1.199 26 P CA -0.059 63.078 63.100 0.061 0.000 0.763 26 P CB 0.210 31.935 31.700 0.041 0.000 0.790 27 c N 7.380 126.052 118.600 0.119 0.000 2.256 27 c HA 0.316 4.886 4.570 0.000 0.000 0.333 27 c C 0.096 174.244 174.090 0.098 0.000 1.183 27 c CA -0.786 55.628 56.329 0.141 0.000 1.692 27 c CB -1.661 40.971 42.510 0.203 0.000 2.274 27 c HN 0.404 nan 8.230 nan 0.000 0.509 28 I N 7.842 128.442 120.570 0.051 0.000 2.396 28 I HA 0.280 4.450 4.170 0.000 0.000 0.289 28 I C 0.409 176.438 176.117 -0.147 0.000 1.056 28 I CA -0.133 61.104 61.300 -0.104 0.000 1.365 28 I CB 0.609 38.473 38.000 -0.226 0.000 1.407 28 I HN 0.538 nan 8.210 nan 0.000 0.509 29 I N 6.325 126.764 120.570 -0.218 0.000 2.328 29 I HA 0.185 4.355 4.170 0.000 0.000 0.287 29 I C 0.115 176.086 176.117 -0.243 0.000 1.012 29 I CA -0.530 60.641 61.300 -0.215 0.000 1.195 29 I CB 0.577 38.360 38.000 -0.362 0.000 1.350 29 I HN 0.382 nan 8.210 nan 0.000 0.464 30 H N 7.136 126.226 119.070 0.034 0.000 2.652 30 H HA 0.308 4.865 4.556 0.000 0.000 0.298 30 H C 0.007 175.317 175.328 -0.030 0.000 1.076 30 H CA -0.527 55.526 56.048 0.008 0.000 1.360 30 H CB 0.694 30.475 29.762 0.031 0.000 1.421 30 H HN 0.415 nan 8.280 nan 0.000 0.464 31 R N 0.939 121.464 120.500 0.042 0.000 2.583 31 R HA 0.068 4.408 4.340 0.000 0.000 0.274 31 R C 1.153 177.449 176.300 -0.007 0.000 0.998 31 R CA 0.888 56.973 56.100 -0.025 0.000 1.081 31 R CB 0.193 30.473 30.300 -0.032 0.000 0.940 31 R HN 1.029 nan 8.270 nan 0.000 0.413 32 G N 1.498 110.269 108.800 -0.047 0.000 2.184 32 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 32 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 32 G C -0.205 174.687 174.900 -0.013 0.000 0.975 32 G CA 0.462 45.541 45.100 -0.036 0.000 0.642 32 G HN 0.439 nan 8.290 nan 0.000 0.536 33 K N 1.188 121.599 120.400 0.018 0.000 2.203 33 K HA 0.626 4.946 4.320 0.000 0.000 0.251 33 K C -2.177 174.464 176.600 0.068 0.000 0.944 33 K CA -2.168 54.148 56.287 0.049 0.000 0.829 33 K CB 1.974 34.531 32.500 0.095 0.000 1.125 33 K HN 0.053 nan 8.250 nan 0.000 0.430 34 P HA 0.036 nan 4.420 nan 0.000 0.268 34 P C -0.986 176.434 177.300 0.200 0.000 1.205 34 P CA -0.105 63.050 63.100 0.092 0.000 0.771 34 P CB 0.372 32.099 31.700 0.045 0.000 0.858 35 F N 2.263 122.257 119.950 0.072 0.000 2.403 35 F HA 0.337 4.864 4.527 0.000 0.000 0.355 35 F C -0.492 175.392 175.800 0.140 0.000 1.119 35 F CA -0.244 57.835 58.000 0.132 0.000 1.007 35 F CB 1.151 40.281 39.000 0.217 0.000 1.194 35 F HN 0.075 nan 8.300 nan 0.000 0.443 36 T N 7.990 122.374 114.554 -0.283 0.000 2.756 36 T HA 0.581 4.931 4.350 0.000 0.000 0.290 36 T C -0.775 173.718 174.700 -0.344 0.000 0.985 36 T CA -0.424 61.541 62.100 -0.225 0.000 0.955 36 T CB 0.635 69.428 68.868 -0.124 0.000 0.930 36 T HN 0.523 nan 8.240 nan 0.000 0.451 37 L N 1.053 122.147 121.223 -0.215 0.000 2.341 37 L HA 0.894 5.234 4.340 0.000 0.000 0.267 37 L C -0.443 176.393 176.870 -0.058 0.000 1.009 37 L CA -0.954 53.785 54.840 -0.169 0.000 0.819 37 L CB 1.677 43.662 42.059 -0.124 0.000 1.323 37 L HN 0.516 nan 8.230 nan 0.000 0.425 38 E N 1.029 121.206 120.200 -0.038 0.000 2.256 38 E HA 0.807 5.157 4.350 0.000 0.000 0.268 38 E C -1.710 174.906 176.600 0.025 0.000 0.877 38 E CA -0.916 55.488 56.400 0.007 0.000 0.757 38 E CB 1.981 31.687 29.700 0.009 0.000 1.183 38 E HN 1.092 nan 8.360 nan 0.000 0.418 39 A N 4.081 126.940 122.820 0.064 0.000 2.386 39 A HA 0.624 4.944 4.320 0.000 0.000 0.311 39 A C -1.692 176.015 177.584 0.205 0.000 1.068 39 A CA -0.689 51.406 52.037 0.095 0.000 0.743 39 A CB 1.242 20.267 19.000 0.041 0.000 1.258 39 A HN 0.515 nan 8.150 nan 0.000 0.429 40 L N 3.385 124.720 121.223 0.186 0.000 2.298 40 L HA 0.800 5.140 4.340 0.000 0.000 0.284 40 L C -1.063 175.966 176.870 0.264 0.000 1.013 40 L CA -0.210 54.740 54.840 0.183 0.000 0.824 40 L CB 0.581 42.687 42.059 0.078 0.000 1.221 40 L HN 0.651 nan 8.230 nan 0.000 0.418 41 F N 1.114 121.100 119.950 0.061 0.000 2.613 41 F HA 0.705 5.232 4.527 0.000 0.000 0.314 41 F C -1.092 174.771 175.800 0.105 0.000 1.075 41 F CA -1.348 56.689 58.000 0.061 0.000 0.945 41 F CB 1.087 40.114 39.000 0.045 0.000 1.310 41 F HN 0.222 nan 8.300 nan 0.000 0.467 42 D N 2.111 122.539 120.400 0.046 0.000 2.280 42 D HA 0.494 5.134 4.640 0.000 0.000 0.236 42 D C -0.214 176.140 176.300 0.091 0.000 1.082 42 D CA -0.076 53.912 54.000 -0.019 0.000 0.834 42 D CB 1.789 42.600 40.800 0.019 0.000 1.100 42 D HN 0.953 nan 8.370 nan 0.000 0.486 43 A N 2.754 125.619 122.820 0.075 0.000 2.548 43 A HA 0.037 4.357 4.320 0.000 0.000 0.247 43 A C 0.996 178.647 177.584 0.112 0.000 1.067 43 A CA -0.235 51.886 52.037 0.141 0.000 0.757 43 A CB -0.068 19.017 19.000 0.142 0.000 0.996 43 A HN 0.573 nan 8.150 nan 0.000 0.504 44 N N 1.307 120.074 118.700 0.111 0.000 2.279 44 N HA 0.102 4.842 4.740 0.000 0.000 0.226 44 N C -0.058 175.481 175.510 0.048 0.000 1.126 44 N CA 0.299 53.391 53.050 0.070 0.000 0.846 44 N CB -0.043 38.483 38.487 0.065 0.000 1.050 44 N HN 0.874 nan 8.380 nan 0.000 0.502 45 Q N -1.617 118.212 119.800 0.048 0.000 2.975 45 Q HA 0.316 4.656 4.340 0.000 0.000 0.324 45 Q C -2.069 173.947 176.000 0.027 0.000 0.830 45 Q CA -0.962 54.859 55.803 0.030 0.000 0.818 45 Q CB 0.075 28.825 28.738 0.020 0.000 1.440 45 Q HN -0.019 nan 8.270 nan 0.000 0.475 46 N N 0.006 118.715 118.700 0.015 0.000 2.372 46 N HA 0.711 5.451 4.740 0.000 0.000 0.291 46 N C -1.698 173.810 175.510 -0.004 0.000 1.024 46 N CA -0.248 52.807 53.050 0.010 0.000 0.873 46 N CB 2.345 40.840 38.487 0.013 0.000 1.206 46 N HN 0.591 nan 8.380 nan 0.000 0.486 47 T N -0.266 114.278 114.554 -0.017 0.000 2.932 47 T HA 0.294 4.644 4.350 0.000 0.000 0.318 47 T C -0.017 174.663 174.700 -0.035 0.000 1.265 47 T CA -0.606 61.479 62.100 -0.025 0.000 1.036 47 T CB 0.996 69.847 68.868 -0.030 0.000 1.209 47 T HN 0.409 nan 8.240 nan 0.000 0.484 48 K N 1.180 121.562 120.400 -0.030 0.000 2.305 48 K HA 0.157 4.477 4.320 0.000 0.000 0.199 48 K C 0.724 177.295 176.600 -0.047 0.000 1.047 48 K CA 0.655 56.922 56.287 -0.033 0.000 0.976 48 K CB 0.246 32.731 32.500 -0.024 0.000 0.765 48 K HN 0.769 nan 8.250 nan 0.000 0.474 49 T N -1.839 112.685 114.554 -0.051 0.000 2.907 49 T HA 0.743 5.093 4.350 0.000 0.000 0.292 49 T C -1.013 173.646 174.700 -0.068 0.000 1.043 49 T CA -1.127 60.935 62.100 -0.065 0.000 1.003 49 T CB 2.272 71.107 68.868 -0.055 0.000 1.084 49 T HN -0.003 nan 8.240 nan 0.000 0.483 50 A N 2.040 124.811 122.820 -0.081 0.000 2.402 50 A HA 0.720 5.040 4.320 0.000 0.000 0.291 50 A C -0.543 176.993 177.584 -0.080 0.000 1.051 50 A CA -0.917 51.074 52.037 -0.076 0.000 0.716 50 A CB 1.344 20.305 19.000 -0.065 0.000 1.223 50 A HN 0.958 nan 8.150 nan 0.000 0.425 51 K N 2.785 123.134 120.400 -0.085 0.000 2.221 51 K HA 0.730 5.050 4.320 0.000 0.000 0.258 51 K C -1.465 175.058 176.600 -0.129 0.000 0.944 51 K CA -0.562 55.675 56.287 -0.083 0.000 0.823 51 K CB 1.407 33.866 32.500 -0.068 0.000 1.113 51 K HN 0.732 nan 8.250 nan 0.000 0.431 52 I N 3.389 123.868 120.570 -0.151 0.000 2.389 52 I HA 0.283 4.453 4.170 0.000 0.000 0.288 52 I C -1.147 174.800 176.117 -0.284 0.000 0.999 52 I CA -0.383 60.753 61.300 -0.273 0.000 1.129 52 I CB 1.216 38.967 38.000 -0.414 0.000 1.288 52 I HN 0.711 nan 8.210 nan 0.000 0.444 53 E N 7.984 128.022 120.200 -0.270 0.000 2.212 53 E HA 0.592 4.942 4.350 0.000 0.000 0.268 53 E C -1.170 175.235 176.600 -0.326 0.000 0.902 53 E CA -0.799 55.460 56.400 -0.234 0.000 0.779 53 E CB 3.035 32.643 29.700 -0.154 0.000 1.172 53 E HN 0.512 nan 8.360 nan 0.000 0.409 54 I N 2.240 122.581 120.570 -0.382 0.000 2.533 54 I HA 0.371 4.541 4.170 0.000 0.000 0.290 54 I C -0.587 175.224 176.117 -0.510 0.000 1.056 54 I CA -0.667 60.275 61.300 -0.596 0.000 1.057 54 I CB 1.795 39.158 38.000 -1.062 0.000 1.240 54 I HN 0.277 nan 8.210 nan 0.000 0.423 55 K N 3.985 124.155 120.400 -0.383 0.000 2.477 55 K HA 0.856 5.176 4.320 0.000 0.000 0.255 55 K C -1.246 175.312 176.600 -0.069 0.000 0.952 55 K CA -0.766 55.447 56.287 -0.124 0.000 0.826 55 K CB 2.974 35.442 32.500 -0.053 0.000 1.331 55 K HN 0.638 nan 8.250 nan 0.000 0.437 56 A N 0.800 123.700 122.820 0.132 0.000 2.350 56 A HA 0.627 4.947 4.320 0.000 0.000 0.324 56 A C -1.011 176.607 177.584 0.058 0.000 1.118 56 A CA -0.561 51.546 52.037 0.117 0.000 0.783 56 A CB 1.691 20.833 19.000 0.237 0.000 1.236 56 A HN 0.425 nan 8.150 nan 0.000 0.457 57 S N 1.484 117.195 115.700 0.018 0.000 2.552 57 S HA 0.713 5.183 4.470 0.000 0.000 0.314 57 S C -1.004 173.594 174.600 -0.003 0.000 1.099 57 S CA -0.577 57.626 58.200 0.004 0.000 1.070 57 S CB 0.097 63.291 63.200 -0.011 0.000 0.998 57 S HN 1.179 nan 8.310 nan 0.000 0.474 58 L N 1.804 123.026 121.223 -0.001 0.000 2.476 58 L HA 0.673 5.013 4.340 0.000 0.000 0.269 58 L C -0.866 176.000 176.870 -0.006 0.000 0.965 58 L CA -0.867 53.969 54.840 -0.007 0.000 0.845 58 L CB 1.702 43.756 42.059 -0.009 0.000 1.259 58 L HN 0.467 nan 8.230 nan 0.000 0.403 59 D N 3.255 123.650 120.400 -0.008 0.000 2.692 59 D HA -0.197 4.443 4.640 0.000 0.000 0.233 59 D C 1.256 177.552 176.300 -0.005 0.000 1.172 59 D CA 1.956 55.952 54.000 -0.006 0.000 0.636 59 D CB -0.731 40.065 40.800 -0.006 0.000 1.028 59 D HN 1.392 nan 8.370 nan 0.000 0.419 60 G N -1.643 107.154 108.800 -0.006 0.000 2.175 60 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 60 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 60 G C 0.029 174.927 174.900 -0.003 0.000 0.982 60 G CA 0.337 45.434 45.100 -0.005 0.000 0.641 60 G HN 0.519 nan 8.290 nan 0.000 0.527 61 L N 0.605 121.827 121.223 -0.001 0.000 2.342 61 L HA 0.883 5.223 4.340 0.000 0.000 0.271 61 L C -0.280 176.594 176.870 0.007 0.000 1.008 61 L CA -1.043 53.799 54.840 0.002 0.000 0.818 61 L CB 1.919 43.978 42.059 0.001 0.000 1.296 61 L HN 0.241 nan 8.230 nan 0.000 0.427 62 E N 4.454 124.662 120.200 0.012 0.000 2.210 62 E HA 0.614 4.964 4.350 0.000 0.000 0.266 62 E C -1.406 175.216 176.600 0.037 0.000 0.883 62 E CA -0.707 55.706 56.400 0.022 0.000 0.761 62 E CB 1.594 31.302 29.700 0.014 0.000 1.156 62 E HN 0.627 nan 8.360 nan 0.000 0.412 63 I N 0.615 121.225 120.570 0.066 0.000 2.892 63 I HA 0.754 4.924 4.170 0.000 0.000 0.306 63 I C -1.419 174.800 176.117 0.170 0.000 1.078 63 I CA -0.841 60.511 61.300 0.087 0.000 1.032 63 I CB 2.162 40.200 38.000 0.062 0.000 1.229 63 I HN 0.579 nan 8.210 nan 0.000 0.435 64 D N 2.187 122.692 120.400 0.174 0.000 2.639 64 D HA 0.545 5.185 4.640 0.000 0.000 0.271 64 D C -1.572 174.857 176.300 0.214 0.000 1.254 64 D CA -0.715 53.456 54.000 0.285 0.000 0.810 64 D CB 2.215 43.128 40.800 0.188 0.000 1.351 64 D HN 0.378 nan 8.370 nan 0.000 0.427 65 V N 1.440 121.533 119.914 0.297 0.000 2.334 65 V HA 0.524 4.644 4.120 0.000 0.000 0.281 65 V C -2.039 174.157 176.094 0.170 0.000 1.016 65 V CA -1.171 61.229 62.300 0.167 0.000 0.832 65 V CB 0.924 32.812 31.823 0.109 0.000 0.999 65 V HN 0.590 nan 8.190 nan 0.000 0.439 66 P HA 0.336 nan 4.420 nan 0.000 0.277 66 P C 0.767 178.122 177.300 0.091 0.000 1.240 66 P CA 0.567 63.724 63.100 0.094 0.000 0.798 66 P CB 1.482 33.221 31.700 0.064 0.000 0.979 67 G N 1.612 110.469 108.800 0.094 0.000 2.157 67 G HA2 -0.204 3.756 3.960 0.000 0.000 0.248 67 G HA3 -0.204 3.756 3.960 0.000 0.000 0.248 67 G C 0.229 175.199 174.900 0.117 0.000 0.979 67 G CA 0.216 45.369 45.100 0.089 0.000 0.650 67 G HN 0.770 nan 8.290 nan 0.000 0.529 68 I N -1.755 118.912 120.570 0.163 0.000 2.612 68 I HA 0.658 4.828 4.170 0.000 0.000 0.295 68 I C 0.011 176.278 176.117 0.250 0.000 1.011 68 I CA -0.928 60.502 61.300 0.216 0.000 1.326 68 I CB 1.089 39.275 38.000 0.310 0.000 1.427 68 I HN -0.062 nan 8.210 nan 0.000 0.537 69 D N 3.737 124.318 120.400 0.301 0.000 2.363 69 D HA 0.042 4.682 4.640 0.000 0.000 0.263 69 D C 0.961 177.539 176.300 0.463 0.000 1.258 69 D CA 0.078 54.299 54.000 0.368 0.000 0.907 69 D CB 0.865 41.928 40.800 0.438 0.000 1.107 69 D HN 0.751 nan 8.370 nan 0.000 0.495 70 T N 0.278 115.008 114.554 0.294 0.000 3.092 70 T HA 0.088 4.439 4.350 0.000 0.000 0.258 70 T C 0.726 175.501 174.700 0.126 0.000 1.031 70 T CA -0.610 61.599 62.100 0.183 0.000 0.925 70 T CB -0.506 68.414 68.868 0.085 0.000 1.036 70 T HN 0.391 nan 8.240 nan 0.000 0.544 71 N N 1.017 119.812 118.700 0.158 0.000 2.448 71 N HA 0.413 5.153 4.740 0.000 0.000 0.250 71 N C 1.441 176.929 175.510 -0.038 0.000 1.136 71 N CA -0.149 52.863 53.050 -0.063 0.000 0.953 71 N CB 0.526 38.812 38.487 -0.335 0.000 1.251 71 N HN 0.315 nan 8.380 nan 0.000 0.502 72 A N 2.747 125.582 122.820 0.025 0.000 2.070 72 A HA -0.135 4.185 4.320 0.000 0.000 0.220 72 A C 1.900 179.514 177.584 0.050 0.000 1.159 72 A CA 0.730 52.859 52.037 0.153 0.000 0.656 72 A CB -0.406 18.619 19.000 0.041 0.000 0.800 72 A HN 0.826 nan 8.150 nan 0.000 0.453 73 c N -0.517 117.983 118.600 -0.167 0.000 2.511 73 c HA 0.037 4.607 4.570 0.000 0.000 0.277 73 c C 1.788 175.741 174.090 -0.229 0.000 1.451 73 c CA 0.277 56.494 56.329 -0.186 0.000 1.735 73 c CB -1.787 40.597 42.510 -0.210 0.000 1.704 73 c HN 0.624 nan 8.230 nan 0.000 0.571 74 H N -1.455 117.425 119.070 -0.317 0.000 2.553 74 H HA 0.161 4.717 4.556 0.000 0.000 0.265 74 H C 1.180 176.064 175.328 -0.740 0.000 0.964 74 H CA 0.750 56.447 56.048 -0.585 0.000 1.156 74 H CB 0.064 29.311 29.762 -0.858 0.000 1.411 74 H HN 0.509 nan 8.280 nan 0.000 0.558 75 F N -0.334 119.725 119.950 0.182 0.000 2.752 75 F HA 0.157 4.684 4.527 0.000 0.000 0.310 75 F C 0.875 176.759 175.800 0.138 0.000 1.097 75 F CA -0.334 57.764 58.000 0.162 0.000 1.238 75 F CB 0.775 39.893 39.000 0.196 0.000 1.061 75 F HN -0.152 nan 8.300 nan 0.000 0.591 76 V N -2.733 117.316 119.914 0.224 0.000 3.078 76 V HA 0.550 4.670 4.120 0.000 0.000 0.311 76 V C -0.452 175.710 176.094 0.113 0.000 1.138 76 V CA -1.369 61.049 62.300 0.195 0.000 1.007 76 V CB 2.058 34.008 31.823 0.212 0.000 1.045 76 V HN -0.205 nan 8.190 nan 0.000 0.432 77 K N 1.990 122.477 120.400 0.146 0.000 2.336 77 K HA 0.389 4.709 4.320 0.000 0.000 0.290 77 K C -0.592 176.046 176.600 0.063 0.000 1.067 77 K CA 0.115 56.467 56.287 0.108 0.000 0.962 77 K CB 0.270 32.852 32.500 0.137 0.000 1.008 77 K HN 0.915 nan 8.250 nan 0.000 0.467 78 c N 4.275 122.880 118.600 0.007 0.000 2.349 78 c HA 0.510 5.080 4.570 0.000 0.000 0.361 78 c C -1.499 172.589 174.090 -0.003 0.000 1.189 78 c CA -1.262 55.049 56.329 -0.030 0.000 2.155 78 c CB 0.940 43.414 42.510 -0.060 0.000 2.336 78 c HN 0.693 nan 8.230 nan 0.000 0.540 79 P HA 0.294 nan 4.420 nan 0.000 0.274 79 P C -1.236 176.045 177.300 -0.031 0.000 1.237 79 P CA -0.033 63.051 63.100 -0.028 0.000 0.793 79 P CB 0.527 32.218 31.700 -0.014 0.000 0.977 80 L N 0.778 121.945 121.223 -0.094 0.000 2.395 80 L HA 0.319 4.659 4.340 0.000 0.000 0.269 80 L C 0.223 177.106 176.870 0.021 0.000 1.133 80 L CA -1.001 53.749 54.840 -0.151 0.000 0.812 80 L CB 0.989 42.843 42.059 -0.342 0.000 1.125 80 L HN 0.102 nan 8.230 nan 0.000 0.452 81 V N 2.773 122.787 119.914 0.167 0.000 2.347 81 V HA 0.175 4.295 4.120 0.000 0.000 0.280 81 V C 0.373 176.545 176.094 0.130 0.000 1.021 81 V CA -0.868 61.510 62.300 0.130 0.000 0.847 81 V CB 1.247 33.142 31.823 0.120 0.000 0.990 81 V HN 0.669 nan 8.190 nan 0.000 0.444 82 K N 3.327 123.771 120.400 0.074 0.000 2.586 82 K HA 0.134 4.454 4.320 0.000 0.000 0.280 82 K C 1.397 178.029 176.600 0.053 0.000 0.972 82 K CA 1.416 57.740 56.287 0.062 0.000 1.040 82 K CB 0.058 32.581 32.500 0.038 0.000 0.870 82 K HN 1.071 nan 8.250 nan 0.000 0.497 83 G N 2.055 110.884 108.800 0.047 0.000 2.435 83 G HA2 -0.390 3.570 3.960 0.000 0.000 0.245 83 G HA3 -0.390 3.570 3.960 0.000 0.000 0.245 83 G C 0.196 175.090 174.900 -0.008 0.000 1.073 83 G CA 0.603 45.714 45.100 0.018 0.000 0.638 83 G HN 0.715 nan 8.290 nan 0.000 0.521 84 Q N 1.069 120.867 119.800 -0.002 0.000 2.392 84 Q HA 0.454 4.794 4.340 0.000 0.000 0.262 84 Q C 0.407 176.275 176.000 -0.221 0.000 1.003 84 Q CA 0.124 55.853 55.803 -0.123 0.000 0.888 84 Q CB 0.351 29.010 28.738 -0.132 0.000 1.260 84 Q HN 0.597 nan 8.270 nan 0.000 0.435 85 Q N 2.103 121.667 119.800 -0.392 0.000 2.230 85 Q HA 0.314 4.654 4.340 0.000 0.000 0.253 85 Q C -1.731 173.831 176.000 -0.730 0.000 0.919 85 Q CA -0.449 55.111 55.803 -0.404 0.000 0.908 85 Q CB 0.761 29.355 28.738 -0.239 0.000 1.245 85 Q HN 0.592 nan 8.270 nan 0.000 0.437 86 Y N 0.985 120.978 120.300 -0.512 0.000 2.536 86 Y HA 0.323 4.873 4.550 0.000 0.000 0.347 86 Y C -0.920 174.845 175.900 -0.224 0.000 1.000 86 Y CA -1.143 56.707 58.100 -0.416 0.000 1.051 86 Y CB 2.048 40.160 38.460 -0.580 0.000 1.259 86 Y HN 0.662 nan 8.280 nan 0.000 0.468 87 D N 2.359 122.823 120.400 0.107 0.000 2.454 87 D HA 0.313 4.953 4.640 0.000 0.000 0.247 87 D C -1.406 175.023 176.300 0.214 0.000 1.129 87 D CA -0.191 53.897 54.000 0.146 0.000 0.877 87 D CB 0.567 41.408 40.800 0.070 0.000 1.082 87 D HN 0.558 nan 8.370 nan 0.000 0.537 88 I N 2.811 123.549 120.570 0.280 0.000 2.359 88 I HA 0.397 4.567 4.170 0.000 0.000 0.294 88 I C -0.776 175.424 176.117 0.137 0.000 0.987 88 I CA -0.687 60.758 61.300 0.242 0.000 1.225 88 I CB 0.608 38.774 38.000 0.276 0.000 1.366 88 I HN 0.165 nan 8.210 nan 0.000 0.466 89 K N 7.334 127.801 120.400 0.112 0.000 2.274 89 K HA 0.365 4.685 4.320 0.000 0.000 0.262 89 K C -1.700 174.872 176.600 -0.047 0.000 0.961 89 K CA -0.543 55.768 56.287 0.040 0.000 0.833 89 K CB 1.859 34.385 32.500 0.044 0.000 1.102 89 K HN 0.476 nan 8.250 nan 0.000 0.436 90 Y N 0.854 121.018 120.300 -0.228 0.000 2.421 90 Y HA 0.237 4.787 4.550 0.000 0.000 0.339 90 Y C -0.970 174.832 175.900 -0.163 0.000 0.996 90 Y CA -0.552 57.340 58.100 -0.347 0.000 1.046 90 Y CB 2.107 40.356 38.460 -0.351 0.000 1.226 90 Y HN 0.433 nan 8.280 nan 0.000 0.445 91 T N 6.232 120.466 114.554 -0.534 0.000 2.756 91 T HA 0.128 4.478 4.350 0.000 0.000 0.290 91 T C -1.528 173.074 174.700 -0.163 0.000 0.985 91 T CA -0.164 61.796 62.100 -0.234 0.000 0.955 91 T CB 0.084 68.849 68.868 -0.173 0.000 0.930 91 T HN 0.536 nan 8.240 nan 0.000 0.451 92 W N 4.440 125.732 121.300 -0.013 0.000 2.429 92 W HA 0.451 5.111 4.660 0.000 0.000 0.314 92 W C -0.611 175.980 176.519 0.119 0.000 1.062 92 W CA -1.314 56.103 57.345 0.121 0.000 1.211 92 W CB 0.720 30.372 29.460 0.320 0.000 1.305 92 W HN 0.441 nan 8.180 nan 0.000 0.476 93 N N 5.567 124.201 118.700 -0.110 0.000 2.609 93 N HA 0.163 4.903 4.740 0.000 0.000 0.234 93 N C -1.115 174.119 175.510 -0.460 0.000 1.001 93 N CA -0.373 52.554 53.050 -0.205 0.000 0.926 93 N CB 1.604 40.031 38.487 -0.100 0.000 1.130 93 N HN 0.078 nan 8.380 nan 0.000 0.510 94 V N 4.684 124.269 119.914 -0.549 0.000 2.508 94 V HA 0.149 4.269 4.120 0.000 0.000 0.281 94 V C -1.514 174.400 176.094 -0.301 0.000 1.041 94 V CA -1.060 60.883 62.300 -0.596 0.000 1.016 94 V CB 0.749 32.226 31.823 -0.577 0.000 0.984 94 V HN 0.455 nan 8.190 nan 0.000 0.478 95 P HA 0.185 nan 4.420 nan 0.000 0.272 95 P C 0.185 177.419 177.300 -0.109 0.000 1.230 95 P CA -0.465 62.551 63.100 -0.140 0.000 0.788 95 P CB 1.196 32.829 31.700 -0.112 0.000 0.949 96 K N 0.804 121.161 120.400 -0.072 0.000 2.209 96 K HA -0.120 4.200 4.320 0.000 0.000 0.204 96 K C 1.792 178.364 176.600 -0.047 0.000 1.048 96 K CA 0.953 57.209 56.287 -0.051 0.000 0.940 96 K CB -0.577 31.903 32.500 -0.034 0.000 0.729 96 K HN 0.296 nan 8.250 nan 0.000 0.451 97 I N 1.071 121.611 120.570 -0.049 0.000 2.756 97 I HA -0.065 4.105 4.170 0.000 0.000 0.262 97 I C 0.232 176.322 176.117 -0.045 0.000 1.225 97 I CA 0.094 61.370 61.300 -0.040 0.000 1.472 97 I CB -0.568 37.412 38.000 -0.035 0.000 1.094 97 I HN 0.018 nan 8.210 nan 0.000 0.454 98 A N 3.230 126.011 122.820 -0.066 0.000 2.567 98 A HA 0.234 4.554 4.320 0.000 0.000 0.240 98 A C -2.140 175.413 177.584 -0.051 0.000 1.053 98 A CA -0.723 51.271 52.037 -0.071 0.000 0.755 98 A CB -1.056 17.875 19.000 -0.114 0.000 0.978 98 A HN 0.265 nan 8.150 nan 0.000 0.507 99 P HA 0.178 nan 4.420 nan 0.000 0.274 99 P C -0.649 176.632 177.300 -0.031 0.000 1.231 99 P CA -0.180 62.902 63.100 -0.029 0.000 0.790 99 P CB 0.715 32.403 31.700 -0.021 0.000 0.951 100 K N 0.836 121.222 120.400 -0.024 0.000 2.185 100 K HA 0.509 4.829 4.320 0.000 0.000 0.271 100 K C 0.205 176.794 176.600 -0.019 0.000 1.013 100 K CA -0.172 56.101 56.287 -0.023 0.000 0.943 100 K CB 0.623 33.115 32.500 -0.013 0.000 0.998 100 K HN 0.433 nan 8.250 nan 0.000 0.468 101 S N 0.634 116.321 115.700 -0.022 0.000 2.556 101 S HA 0.109 4.579 4.470 0.000 0.000 0.280 101 S C -0.681 173.911 174.600 -0.014 0.000 1.141 101 S CA -0.665 57.526 58.200 -0.016 0.000 0.883 101 S CB 1.140 64.330 63.200 -0.017 0.000 1.103 101 S HN 0.598 nan 8.310 nan 0.000 0.453 102 E N 1.915 122.112 120.200 -0.006 0.000 2.474 102 E HA 0.229 4.579 4.350 0.000 0.000 0.195 102 E C -0.458 176.146 176.600 0.006 0.000 1.039 102 E CA 0.098 56.499 56.400 0.002 0.000 0.881 102 E CB 0.102 29.806 29.700 0.007 0.000 0.970 102 E HN 0.469 nan 8.360 nan 0.000 0.486 103 N N 0.882 119.581 118.700 -0.001 0.000 2.791 103 N HA 0.099 4.839 4.740 0.000 0.000 0.265 103 N C -0.836 174.667 175.510 -0.012 0.000 1.580 103 N CA -0.037 53.011 53.050 -0.003 0.000 0.809 103 N CB 2.141 40.627 38.487 -0.002 0.000 1.178 103 N HN -0.092 nan 8.380 nan 0.000 0.499 104 V N -0.603 119.302 119.914 -0.015 0.000 2.555 104 V HA 0.641 4.761 4.120 0.000 0.000 0.302 104 V C -0.537 175.541 176.094 -0.027 0.000 1.038 104 V CA -0.481 61.807 62.300 -0.020 0.000 0.887 104 V CB 1.915 33.723 31.823 -0.024 0.000 0.991 104 V HN -0.027 nan 8.190 nan 0.000 0.434 105 V N 6.173 126.069 119.914 -0.031 0.000 2.427 105 V HA 0.543 4.663 4.120 0.000 0.000 0.286 105 V C -0.072 176.001 176.094 -0.035 0.000 1.034 105 V CA -0.449 61.825 62.300 -0.043 0.000 0.893 105 V CB 1.637 33.430 31.823 -0.050 0.000 0.982 105 V HN 0.798 nan 8.190 nan 0.000 0.452 106 V N 4.121 124.012 119.914 -0.039 0.000 2.409 106 V HA 0.536 4.656 4.120 0.000 0.000 0.291 106 V C 0.249 176.294 176.094 -0.082 0.000 1.020 106 V CA -0.397 61.869 62.300 -0.056 0.000 0.848 106 V CB 1.983 33.790 31.823 -0.027 0.000 0.990 106 V HN 1.021 nan 8.190 nan 0.000 0.430 107 T N 2.518 116.996 114.554 -0.125 0.000 2.779 107 T HA 0.741 5.091 4.350 0.000 0.000 0.280 107 T C -0.720 173.864 174.700 -0.193 0.000 0.987 107 T CA -0.618 61.403 62.100 -0.131 0.000 0.966 107 T CB 1.485 70.287 68.868 -0.109 0.000 0.933 107 T HN 0.273 nan 8.240 nan 0.000 0.442 108 V N 4.189 123.995 119.914 -0.180 0.000 2.398 108 V HA 0.629 4.749 4.120 0.000 0.000 0.286 108 V C 0.106 176.069 176.094 -0.217 0.000 1.026 108 V CA -0.767 61.393 62.300 -0.233 0.000 0.868 108 V CB 1.420 33.118 31.823 -0.207 0.000 0.982 108 V HN 0.996 nan 8.190 nan 0.000 0.443 109 K N 4.655 124.908 120.400 -0.244 0.000 2.443 109 K HA 0.598 4.918 4.320 0.000 0.000 0.252 109 K C -1.893 174.558 176.600 -0.250 0.000 0.933 109 K CA -0.728 55.429 56.287 -0.216 0.000 0.792 109 K CB 1.821 34.222 32.500 -0.166 0.000 1.185 109 K HN 0.432 nan 8.250 nan 0.000 0.425 110 L N 5.008 126.070 121.223 -0.268 0.000 2.334 110 L HA 0.563 4.903 4.340 0.000 0.000 0.276 110 L C -0.571 176.185 176.870 -0.190 0.000 1.014 110 L CA -0.898 53.773 54.840 -0.283 0.000 0.815 110 L CB 1.304 43.088 42.059 -0.458 0.000 1.268 110 L HN 0.628 nan 8.230 nan 0.000 0.428 111 I N 1.253 121.736 120.570 -0.146 0.000 2.582 111 I HA 0.719 4.889 4.170 0.000 0.000 0.292 111 I C 0.414 176.485 176.117 -0.076 0.000 1.066 111 I CA -0.157 61.084 61.300 -0.098 0.000 1.053 111 I CB 2.163 40.114 38.000 -0.082 0.000 1.241 111 I HN 0.610 nan 8.210 nan 0.000 0.421 112 G N 2.191 110.958 108.800 -0.055 0.000 2.788 112 G HA2 0.387 4.347 3.960 0.000 0.000 0.293 112 G HA3 0.387 4.347 3.960 0.000 0.000 0.293 112 G C -0.025 174.855 174.900 -0.033 0.000 1.305 112 G CA -0.403 44.672 45.100 -0.042 0.000 1.005 112 G HN 0.520 nan 8.290 nan 0.000 0.496 113 D N 0.153 120.536 120.400 -0.029 0.000 2.157 113 D HA -0.155 4.485 4.640 0.000 0.000 0.191 113 D C 1.512 177.801 176.300 -0.018 0.000 1.004 113 D CA 1.710 55.697 54.000 -0.023 0.000 0.854 113 D CB 0.016 40.804 40.800 -0.019 0.000 0.936 113 D HN 0.414 nan 8.370 nan 0.000 0.446 114 N N -0.269 118.422 118.700 -0.015 0.000 2.268 114 N HA 0.413 5.153 4.740 0.000 0.000 0.204 114 N C 0.586 176.088 175.510 -0.013 0.000 1.124 114 N CA 0.472 53.515 53.050 -0.011 0.000 0.838 114 N CB 1.484 39.967 38.487 -0.006 0.000 0.994 114 N HN 0.258 nan 8.380 nan 0.000 0.489 115 G N -1.119 107.669 108.800 -0.020 0.000 2.316 115 G HA2 -0.110 3.850 3.960 0.000 0.000 0.349 115 G HA3 -0.110 3.850 3.960 0.000 0.000 0.349 115 G C -1.188 173.693 174.900 -0.031 0.000 1.274 115 G CA -0.955 44.130 45.100 -0.024 0.000 1.018 115 G HN -0.038 nan 8.290 nan 0.000 0.486 116 V N 1.138 121.031 119.914 -0.036 0.000 2.584 116 V HA 0.112 4.232 4.120 0.000 0.000 0.303 116 V C 1.682 177.752 176.094 -0.041 0.000 1.035 116 V CA 0.503 62.773 62.300 -0.050 0.000 1.172 116 V CB 0.975 32.768 31.823 -0.049 0.000 0.896 116 V HN 0.716 nan 8.190 nan 0.000 0.486 117 L N 4.573 125.757 121.223 -0.065 0.000 2.200 117 L HA 0.525 4.865 4.340 0.000 0.000 0.200 117 L C 0.903 177.742 176.870 -0.051 0.000 1.072 117 L CA 1.785 56.603 54.840 -0.037 0.000 0.787 117 L CB -0.290 41.725 42.059 -0.073 0.000 0.957 117 L HN 0.879 nan 8.230 nan 0.000 0.459 118 A N -2.537 120.189 122.820 -0.157 0.000 2.612 118 A HA 0.607 4.927 4.320 0.000 0.000 0.293 118 A C -1.669 175.818 177.584 -0.162 0.000 1.075 118 A CA -0.450 51.493 52.037 -0.158 0.000 0.680 118 A CB 1.217 20.036 19.000 -0.301 0.000 1.279 118 A HN 0.034 nan 8.150 nan 0.000 0.411 119 c N 1.306 119.837 118.600 -0.114 0.000 2.705 119 c HA 0.808 5.378 4.570 0.000 0.000 0.369 119 c C -0.340 173.701 174.090 -0.082 0.000 1.069 119 c CA 0.572 56.837 56.329 -0.107 0.000 1.260 119 c CB -0.039 42.422 42.510 -0.083 0.000 1.764 119 c HN 1.915 nan 8.230 nan 0.000 0.469 120 A N 6.087 128.852 122.820 -0.091 0.000 2.414 120 A HA 0.903 5.223 4.320 0.000 0.000 0.306 120 A C -1.218 176.326 177.584 -0.066 0.000 1.054 120 A CA -0.468 51.530 52.037 -0.065 0.000 0.724 120 A CB 1.021 19.988 19.000 -0.054 0.000 1.267 120 A HN 0.819 nan 8.150 nan 0.000 0.418 121 I N 2.003 122.543 120.570 -0.050 0.000 2.411 121 I HA 0.462 4.632 4.170 0.000 0.000 0.284 121 I C 0.457 176.549 176.117 -0.041 0.000 1.012 121 I CA -0.453 60.816 61.300 -0.053 0.000 1.119 121 I CB 1.890 39.855 38.000 -0.058 0.000 1.261 121 I HN 0.728 nan 8.210 nan 0.000 0.448 122 A N 3.818 126.623 122.820 -0.026 0.000 2.316 122 A HA 0.393 4.713 4.320 0.000 0.000 0.311 122 A C 1.039 178.591 177.584 -0.054 0.000 1.339 122 A CA -0.336 51.701 52.037 -0.000 0.000 0.960 122 A CB -0.079 18.961 19.000 0.066 0.000 1.152 122 A HN 0.829 nan 8.150 nan 0.000 0.547 123 T N -1.030 113.428 114.554 -0.161 0.000 3.107 123 T HA 0.064 4.414 4.350 0.000 0.000 0.249 123 T C 0.481 174.950 174.700 -0.386 0.000 1.096 123 T CA 0.736 62.665 62.100 -0.285 0.000 1.012 123 T CB -0.323 68.325 68.868 -0.367 0.000 0.977 123 T HN 0.656 nan 8.240 nan 0.000 0.527 124 H N 0.812 119.895 119.070 0.023 0.000 2.469 124 H HA 0.444 5.000 4.556 0.000 0.000 0.286 124 H C 1.143 176.486 175.328 0.025 0.000 1.106 124 H CA -0.576 55.487 56.048 0.025 0.000 1.055 124 H CB 0.036 29.818 29.762 0.033 0.000 1.618 124 H HN 0.485 nan 8.280 nan 0.000 0.559 125 G N 0.755 109.597 108.800 0.070 0.000 2.503 125 G HA2 0.381 4.341 3.960 0.000 0.000 0.257 125 G HA3 0.381 4.341 3.960 0.000 0.000 0.257 125 G C -0.249 174.658 174.900 0.010 0.000 1.214 125 G CA -0.367 44.756 45.100 0.038 0.000 0.839 125 G HN 0.147 nan 8.290 nan 0.000 0.559 126 K N 0.486 120.873 120.400 -0.021 0.000 2.535 126 K HA 0.368 4.689 4.320 0.000 0.000 0.251 126 K C -1.112 175.437 176.600 -0.086 0.000 0.942 126 K CA -0.570 55.695 56.287 -0.038 0.000 0.798 126 K CB 2.606 35.093 32.500 -0.021 0.000 1.267 126 K HN 0.344 nan 8.250 nan 0.000 0.434 127 I N 3.822 124.346 120.570 -0.076 0.000 2.339 127 I HA 0.434 4.604 4.170 0.000 0.000 0.290 127 I C -0.018 176.061 176.117 -0.064 0.000 0.994 127 I CA -0.482 60.761 61.300 -0.094 0.000 1.191 127 I CB 1.040 38.988 38.000 -0.086 0.000 1.343 127 I HN 0.442 nan 8.210 nan 0.000 0.458 128 R N 3.659 124.120 120.500 -0.065 0.000 2.906 128 R HA 0.472 4.812 4.340 0.000 0.000 0.258 128 R C -1.219 175.117 176.300 0.059 0.000 1.156 128 R CA -1.130 54.967 56.100 -0.004 0.000 0.996 128 R CB 1.007 31.310 30.300 0.005 0.000 1.259 128 R HN 0.382 nan 8.270 nan 0.000 0.462 129 D N 0.000 120.460 120.400 0.099 0.000 6.856 129 D HA 0.000 4.640 4.640 0.000 0.000 0.175 129 D CA 0.000 54.069 54.000 0.115 0.000 0.868 129 D CB 0.000 40.835 40.800 0.058 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683