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 1dqi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISETIRSGD WKGEKHVPVI EYEREGELVK VKVQVGKEIP HPNTTEHHIR DATA SEQUENCE YIELYFLPEG ENFVYQVGRV EFTAHGESVN GPNTSDVYTE PIAYFVLKTK DATA SEQUENCE KKGKLYALSY CNIHGLWENE VTLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 I N 1.608 122.155 120.570 -0.038 0.000 2.454 2 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 2 I C 2.169 178.258 176.117 -0.047 0.000 1.156 2 I CA 2.258 63.535 61.300 -0.039 0.000 1.433 2 I CB 0.270 38.246 38.000 -0.040 0.000 1.082 2 I HN 0.886 nan 8.210 nan 0.000 0.432 3 S N 0.396 116.065 115.700 -0.051 0.000 2.440 3 S HA -0.256 4.214 4.470 -0.000 0.000 0.238 3 S C 1.749 176.312 174.600 -0.061 0.000 1.010 3 S CA 1.219 59.385 58.200 -0.056 0.000 0.972 3 S CB -0.692 62.478 63.200 -0.050 0.000 0.774 3 S HN 0.777 nan 8.310 nan 0.000 0.501 4 E N 1.469 121.636 120.200 -0.055 0.000 2.511 4 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 4 E C 1.326 177.882 176.600 -0.073 0.000 1.066 4 E CA 1.201 57.566 56.400 -0.058 0.000 0.871 4 E CB -0.476 29.199 29.700 -0.043 0.000 0.863 4 E HN 0.769 nan 8.360 nan 0.000 0.520 5 T N -1.683 112.824 114.554 -0.077 0.000 3.040 5 T HA 0.315 4.665 4.350 -0.000 0.000 0.266 5 T C 0.662 175.275 174.700 -0.146 0.000 1.005 5 T CA -0.481 61.566 62.100 -0.089 0.000 0.906 5 T CB -0.152 68.690 68.868 -0.043 0.000 1.082 5 T HN 0.049 nan 8.240 nan 0.000 0.531 6 I N 2.145 122.626 120.570 -0.149 0.000 2.336 6 I HA 0.492 4.661 4.170 -0.000 0.000 0.292 6 I C 0.210 176.156 176.117 -0.284 0.000 0.991 6 I CA -1.012 60.171 61.300 -0.194 0.000 1.227 6 I CB 1.429 39.374 38.000 -0.090 0.000 1.366 6 I HN -0.050 nan 8.210 nan 0.000 0.466 7 R N 3.814 123.992 120.500 -0.537 0.000 2.720 7 R HA 0.713 5.052 4.340 -0.000 0.000 0.272 7 R C -0.514 175.648 176.300 -0.231 0.000 0.991 7 R CA -0.555 55.186 56.100 -0.599 0.000 1.010 7 R CB 2.208 31.691 30.300 -1.362 0.000 1.141 7 R HN 0.820 nan 8.270 nan 0.000 0.494 8 S N -0.592 115.108 115.700 -0.000 0.000 2.720 8 S HA 0.952 5.422 4.470 -0.000 0.000 0.287 8 S C -0.262 174.499 174.600 0.269 0.000 1.168 8 S CA -0.389 57.940 58.200 0.214 0.000 0.832 8 S CB 2.524 65.807 63.200 0.138 0.000 1.166 8 S HN 0.870 nan 8.310 nan 0.000 0.493 9 G N -0.135 108.822 108.800 0.262 0.000 2.344 9 G HA2 0.368 4.328 3.960 -0.000 0.000 0.282 9 G HA3 0.368 4.328 3.960 -0.000 0.000 0.282 9 G C -2.389 172.626 174.900 0.192 0.000 1.281 9 G CA -0.838 44.391 45.100 0.216 0.000 0.877 9 G HN 0.695 nan 8.290 nan 0.000 0.494 10 D N 1.503 121.976 120.400 0.122 0.000 2.352 10 D HA 0.286 4.926 4.640 -0.000 0.000 0.245 10 D C 1.544 177.868 176.300 0.040 0.000 1.224 10 D CA -0.314 53.709 54.000 0.037 0.000 0.879 10 D CB 0.308 41.078 40.800 -0.049 0.000 1.057 10 D HN 0.523 nan 8.370 nan 0.000 0.491 11 W N 3.714 125.038 121.300 0.039 0.000 2.402 11 W HA -0.061 4.599 4.660 -0.000 0.000 0.286 11 W C 0.462 176.977 176.519 -0.006 0.000 1.221 11 W CA -0.025 57.327 57.345 0.013 0.000 1.257 11 W CB -0.253 29.217 29.460 0.017 0.000 1.120 11 W HN 0.191 nan 8.180 nan 0.000 0.551 12 K N 1.694 121.450 120.400 -1.075 0.000 2.199 12 K HA 0.217 4.537 4.320 -0.000 0.000 0.226 12 K C 0.686 177.029 176.600 -0.428 0.000 1.237 12 K CA 0.941 56.580 56.287 -1.080 0.000 1.170 12 K CB -0.826 30.957 32.500 -1.196 0.000 1.418 12 K HN 0.409 nan 8.250 nan 0.000 0.255 13 G N 2.007 110.675 108.800 -0.219 0.000 2.559 13 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.202 13 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.202 13 G C -0.062 174.799 174.900 -0.065 0.000 0.992 13 G CA -0.502 44.524 45.100 -0.123 0.000 0.764 13 G HN 0.531 nan 8.290 nan 0.000 0.525 14 E N -0.525 119.655 120.200 -0.034 0.000 2.754 14 E HA 0.723 5.073 4.350 -0.000 0.000 0.224 14 E C 0.595 177.157 176.600 -0.063 0.000 0.851 14 E CA -0.294 56.086 56.400 -0.033 0.000 1.047 14 E CB 0.685 30.386 29.700 0.002 0.000 1.584 14 E HN 0.231 nan 8.360 nan 0.000 0.429 15 K N -1.076 119.229 120.400 -0.158 0.000 2.652 15 K HA 0.257 4.577 4.320 -0.000 0.000 0.169 15 K C 0.160 176.516 176.600 -0.406 0.000 1.238 15 K CA 0.019 56.172 56.287 -0.223 0.000 1.147 15 K CB -0.065 32.283 32.500 -0.254 0.000 0.985 15 K HN 0.331 nan 8.250 nan 0.000 0.508 16 H N -0.451 118.375 119.070 -0.407 0.000 2.735 16 H HA 0.288 4.844 4.556 -0.000 0.000 0.250 16 H C -0.254 174.713 175.328 -0.602 0.000 0.948 16 H CA -0.185 55.355 56.048 -0.848 0.000 1.137 16 H CB 1.238 29.776 29.762 -2.040 0.000 1.440 16 H HN -0.101 nan 8.280 nan 0.000 0.444 17 V N 5.695 125.514 119.914 -0.157 0.000 2.485 17 V HA 0.041 4.161 4.120 -0.000 0.000 0.287 17 V C -2.055 174.102 176.094 0.106 0.000 1.022 17 V CA -1.192 61.195 62.300 0.144 0.000 1.067 17 V CB 0.586 32.570 31.823 0.268 0.000 0.967 17 V HN 0.159 nan 8.190 nan 0.000 0.479 18 P HA 0.146 nan 4.420 nan 0.000 0.271 18 P C -0.606 176.699 177.300 0.007 0.000 1.220 18 P CA 0.011 63.154 63.100 0.072 0.000 0.768 18 P CB 0.969 32.755 31.700 0.143 0.000 0.848 19 V N 5.904 125.741 119.914 -0.128 0.000 2.407 19 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 19 V C 0.756 176.717 176.094 -0.221 0.000 1.037 19 V CA -0.461 61.638 62.300 -0.334 0.000 0.900 19 V CB 0.763 32.155 31.823 -0.720 0.000 0.983 19 V HN 0.382 nan 8.190 nan 0.000 0.459 20 I N 5.033 125.508 120.570 -0.158 0.000 2.336 20 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 20 I C 0.027 176.105 176.117 -0.066 0.000 0.991 20 I CA -0.219 61.048 61.300 -0.055 0.000 1.227 20 I CB 1.270 39.288 38.000 0.030 0.000 1.366 20 I HN 0.634 nan 8.210 nan 0.000 0.466 21 E N 5.794 125.972 120.200 -0.036 0.000 2.340 21 E HA 0.556 4.906 4.350 -0.000 0.000 0.273 21 E C -1.700 174.936 176.600 0.061 0.000 0.891 21 E CA -0.815 55.547 56.400 -0.063 0.000 0.757 21 E CB 2.835 32.456 29.700 -0.131 0.000 1.231 21 E HN 0.525 nan 8.360 nan 0.000 0.439 22 Y N -0.916 119.370 120.300 -0.022 0.000 2.625 22 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 22 Y C -1.318 174.586 175.900 0.006 0.000 1.123 22 Y CA -1.165 56.934 58.100 -0.002 0.000 1.046 22 Y CB 1.666 40.115 38.460 -0.020 0.000 1.299 22 Y HN 0.472 nan 8.280 nan 0.000 0.464 23 E N 2.218 122.557 120.200 0.232 0.000 2.274 23 E HA 0.383 4.733 4.350 -0.000 0.000 0.269 23 E C -1.751 174.964 176.600 0.191 0.000 0.891 23 E CA -0.945 55.535 56.400 0.133 0.000 0.784 23 E CB 1.714 31.455 29.700 0.067 0.000 1.225 23 E HN 0.824 nan 8.360 nan 0.000 0.412 24 R N 3.334 123.948 120.500 0.190 0.000 2.221 24 R HA 0.226 4.566 4.340 -0.000 0.000 0.327 24 R C -0.846 175.497 176.300 0.071 0.000 1.033 24 R CA -0.072 56.103 56.100 0.125 0.000 0.887 24 R CB 0.875 31.253 30.300 0.130 0.000 1.057 24 R HN 0.525 nan 8.270 nan 0.000 0.455 25 E N 3.645 123.874 120.200 0.049 0.000 2.437 25 E HA 0.242 4.592 4.350 -0.000 0.000 0.238 25 E C 0.227 176.841 176.600 0.023 0.000 0.969 25 E CA -0.133 56.286 56.400 0.033 0.000 0.759 25 E CB 1.639 31.357 29.700 0.029 0.000 1.283 25 E HN 0.989 nan 8.360 nan 0.000 0.416 26 G N 3.812 112.625 108.800 0.022 0.000 2.574 26 G HA2 -0.449 3.510 3.960 -0.000 0.000 0.301 26 G HA3 -0.449 3.510 3.960 -0.000 0.000 0.301 26 G C 0.780 175.687 174.900 0.013 0.000 1.166 26 G CA 0.669 45.779 45.100 0.016 0.000 0.971 26 G HN 0.661 nan 8.290 nan 0.000 0.542 27 E N 0.170 120.375 120.200 0.008 0.000 2.479 27 E HA 0.470 4.820 4.350 -0.000 0.000 0.193 27 E C 0.432 177.030 176.600 -0.004 0.000 1.049 27 E CA -0.234 56.168 56.400 0.003 0.000 0.870 27 E CB 0.294 29.997 29.700 0.005 0.000 0.944 27 E HN 0.262 nan 8.360 nan 0.000 0.492 28 L N 1.651 122.874 121.223 0.001 0.000 2.309 28 L HA 0.344 4.684 4.340 -0.000 0.000 0.282 28 L C -0.691 176.181 176.870 0.002 0.000 1.036 28 L CA -1.110 53.731 54.840 0.001 0.000 0.806 28 L CB 2.046 44.112 42.059 0.012 0.000 1.220 28 L HN -0.052 nan 8.230 nan 0.000 0.429 29 V N 3.979 123.886 119.914 -0.013 0.000 2.409 29 V HA 0.394 4.513 4.120 -0.000 0.000 0.290 29 V C -0.238 175.879 176.094 0.039 0.000 1.017 29 V CA -0.980 61.312 62.300 -0.014 0.000 0.841 29 V CB 1.505 33.239 31.823 -0.147 0.000 1.003 29 V HN 0.595 nan 8.190 nan 0.000 0.426 30 K N 3.844 124.307 120.400 0.104 0.000 2.253 30 K HA 0.638 4.958 4.320 -0.000 0.000 0.277 30 K C -0.785 175.942 176.600 0.211 0.000 1.053 30 K CA -0.305 56.075 56.287 0.156 0.000 0.892 30 K CB 1.725 34.313 32.500 0.146 0.000 1.102 30 K HN 0.479 nan 8.250 nan 0.000 0.469 31 V N 3.523 123.580 119.914 0.238 0.000 2.459 31 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 31 V C -0.279 175.941 176.094 0.210 0.000 1.029 31 V CA -0.855 61.586 62.300 0.234 0.000 0.874 31 V CB 1.480 33.414 31.823 0.185 0.000 0.985 31 V HN 0.631 nan 8.190 nan 0.000 0.438 32 K N 3.636 124.061 120.400 0.042 0.000 2.323 32 K HA 0.770 5.090 4.320 -0.000 0.000 0.259 32 K C -1.734 174.789 176.600 -0.128 0.000 0.947 32 K CA -0.437 55.688 56.287 -0.270 0.000 0.819 32 K CB 1.957 34.197 32.500 -0.433 0.000 1.109 32 K HN 0.518 nan 8.250 nan 0.000 0.429 33 V N 4.728 124.593 119.914 -0.081 0.000 2.588 33 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 33 V C -0.950 175.124 176.094 -0.034 0.000 1.042 33 V CA -0.745 61.564 62.300 0.015 0.000 0.877 33 V CB 1.559 33.508 31.823 0.211 0.000 0.996 33 V HN 0.930 nan 8.190 nan 0.000 0.425 34 Q N 2.911 122.665 119.800 -0.076 0.000 2.435 34 Q HA 0.827 5.167 4.340 -0.000 0.000 0.282 34 Q C -2.206 173.737 176.000 -0.094 0.000 1.020 34 Q CA -0.883 54.861 55.803 -0.099 0.000 0.820 34 Q CB 2.652 31.297 28.738 -0.156 0.000 1.436 34 Q HN 0.370 nan 8.270 nan 0.000 0.395 35 V N 1.144 120.994 119.914 -0.107 0.000 2.459 35 V HA 0.683 4.803 4.120 -0.000 0.000 0.295 35 V C 0.752 176.776 176.094 -0.116 0.000 1.029 35 V CA 0.514 62.745 62.300 -0.114 0.000 0.874 35 V CB 1.093 32.820 31.823 -0.160 0.000 0.985 35 V HN 1.141 nan 8.190 nan 0.000 0.438 36 G N 3.795 112.549 108.800 -0.076 0.000 2.207 36 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 36 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 36 G C 0.756 175.644 174.900 -0.020 0.000 1.053 36 G CA 0.284 45.356 45.100 -0.048 0.000 0.764 36 G HN 0.588 nan 8.290 nan 0.000 0.495 37 K N -0.262 120.147 120.400 0.016 0.000 1.967 37 K HA -0.080 4.239 4.320 -0.000 0.000 0.212 37 K C 2.226 178.898 176.600 0.119 0.000 1.044 37 K CA 1.884 58.194 56.287 0.037 0.000 0.942 37 K CB -0.048 32.441 32.500 -0.018 0.000 0.726 37 K HN 0.415 nan 8.250 nan 0.000 0.440 38 E N 0.531 120.870 120.200 0.232 0.000 2.016 38 E HA -0.013 4.336 4.350 -0.000 0.000 0.190 38 E C 0.216 176.844 176.600 0.048 0.000 0.985 38 E CA 1.052 57.542 56.400 0.151 0.000 0.802 38 E CB 0.178 29.949 29.700 0.119 0.000 0.762 38 E HN 0.188 nan 8.360 nan 0.000 0.448 39 I N 2.121 122.705 120.570 0.023 0.000 2.354 39 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 39 I C -2.306 173.780 176.117 -0.051 0.000 1.007 39 I CA -2.611 58.671 61.300 -0.030 0.000 1.167 39 I CB 1.755 39.722 38.000 -0.056 0.000 1.320 39 I HN -0.059 nan 8.210 nan 0.000 0.458 40 P HA -0.069 nan 4.420 nan 0.000 0.263 40 P C -0.486 176.751 177.300 -0.105 0.000 1.195 40 P CA 0.291 63.348 63.100 -0.072 0.000 0.762 40 P CB 0.203 31.858 31.700 -0.075 0.000 0.799 41 H N 5.383 124.330 119.070 -0.205 0.000 2.652 41 H HA 0.227 4.782 4.556 -0.000 0.000 0.349 41 H C -2.054 173.118 175.328 -0.259 0.000 1.099 41 H CA -1.809 54.071 56.048 -0.282 0.000 1.417 41 H CB 0.375 29.944 29.762 -0.323 0.000 1.457 41 H HN 0.244 nan 8.280 nan 0.000 0.568 42 P HA 0.013 nan 4.420 nan 0.000 0.267 42 P C -0.393 176.824 177.300 -0.138 0.000 1.200 42 P CA 0.028 62.894 63.100 -0.390 0.000 0.772 42 P CB 0.464 31.861 31.700 -0.505 0.000 0.855 43 N N 1.191 119.866 118.700 -0.042 0.000 2.750 43 N HA 0.181 4.921 4.740 -0.000 0.000 0.253 43 N C -1.143 174.485 175.510 0.196 0.000 1.408 43 N CA -0.261 52.869 53.050 0.133 0.000 0.780 43 N CB 0.261 38.818 38.487 0.117 0.000 1.191 43 N HN 0.405 nan 8.380 nan 0.000 0.511 44 T N -2.450 112.251 114.554 0.245 0.000 2.927 44 T HA 0.366 4.715 4.350 -0.000 0.000 0.286 44 T C 1.225 176.169 174.700 0.407 0.000 1.040 44 T CA -0.392 61.893 62.100 0.308 0.000 1.010 44 T CB 0.996 69.973 68.868 0.183 0.000 1.177 44 T HN 0.027 nan 8.240 nan 0.000 0.546 45 T N 0.768 115.526 114.554 0.340 0.000 2.833 45 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 45 T C 1.443 176.328 174.700 0.308 0.000 1.054 45 T CA 1.731 64.014 62.100 0.305 0.000 1.135 45 T CB -0.302 68.682 68.868 0.193 0.000 0.869 45 T HN 0.736 nan 8.240 nan 0.000 0.466 46 E N -0.323 120.008 120.200 0.219 0.000 2.250 46 E HA 0.104 4.453 4.350 -0.000 0.000 0.192 46 E C 0.747 177.390 176.600 0.073 0.000 0.986 46 E CA 0.481 56.954 56.400 0.122 0.000 0.849 46 E CB 0.217 29.968 29.700 0.084 0.000 0.797 46 E HN 0.588 nan 8.360 nan 0.000 0.482 47 H N 0.363 119.424 119.070 -0.015 0.000 3.108 47 H HA 0.207 4.762 4.556 -0.001 0.000 0.329 47 H C -1.136 174.195 175.328 0.004 0.000 0.978 47 H CA -0.806 55.172 56.048 -0.115 0.000 1.413 47 H CB 0.473 30.193 29.762 -0.070 0.000 1.670 47 H HN 0.178 nan 8.280 nan 0.000 0.512 48 H N 3.913 123.065 119.070 0.135 0.000 3.003 48 H HA 0.202 4.758 4.556 -0.001 0.000 0.327 48 H C -1.269 174.022 175.328 -0.061 0.000 1.353 48 H CA -1.055 54.983 56.048 -0.017 0.000 1.142 48 H CB 1.097 30.673 29.762 -0.310 0.000 1.864 48 H HN 0.289 nan 8.280 nan 0.000 0.529 49 I N 2.656 123.276 120.570 0.084 0.000 2.352 49 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 49 I C 1.538 177.887 176.117 0.387 0.000 1.036 49 I CA -0.248 61.082 61.300 0.049 0.000 1.336 49 I CB 1.112 39.078 38.000 -0.056 0.000 1.407 49 I HN 0.574 nan 8.210 nan 0.000 0.497 50 R N 5.448 126.141 120.500 0.322 0.000 2.100 50 R HA 0.034 4.374 4.340 -0.000 0.000 0.220 50 R C -0.361 176.211 176.300 0.453 0.000 1.091 50 R CA 0.971 57.354 56.100 0.473 0.000 0.986 50 R CB 0.079 30.685 30.300 0.510 0.000 0.888 50 R HN 0.741 nan 8.270 nan 0.000 0.444 51 Y N -2.876 117.609 120.300 0.309 0.000 2.741 51 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 51 Y C -1.377 174.636 175.900 0.188 0.000 1.226 51 Y CA -1.604 56.477 58.100 -0.031 0.000 1.072 51 Y CB 0.942 39.390 38.460 -0.020 0.000 1.331 51 Y HN -0.217 nan 8.280 nan 0.000 0.453 52 I N 1.799 122.598 120.570 0.381 0.000 2.569 52 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 52 I C -1.216 175.174 176.117 0.455 0.000 1.088 52 I CA -0.690 60.886 61.300 0.459 0.000 1.047 52 I CB 2.365 40.660 38.000 0.493 0.000 1.237 52 I HN 0.696 nan 8.210 nan 0.000 0.421 53 E N 5.305 125.742 120.200 0.396 0.000 2.227 53 E HA 0.599 4.949 4.350 -0.000 0.000 0.268 53 E C -1.489 175.082 176.600 -0.049 0.000 0.907 53 E CA -0.949 55.540 56.400 0.148 0.000 0.786 53 E CB 3.366 33.151 29.700 0.141 0.000 1.191 53 E HN 0.227 nan 8.360 nan 0.000 0.411 54 L N 2.706 123.637 121.223 -0.488 0.000 2.341 54 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 54 L C -1.843 174.719 176.870 -0.513 0.000 1.005 54 L CA -0.388 54.137 54.840 -0.526 0.000 0.818 54 L CB 0.762 42.126 42.059 -1.158 0.000 1.259 54 L HN 0.470 nan 8.230 nan 0.000 0.418 55 Y N 4.292 124.615 120.300 0.038 0.000 2.536 55 Y HA 0.648 5.198 4.550 -0.001 0.000 0.347 55 Y C -1.045 175.058 175.900 0.338 0.000 1.000 55 Y CA -0.547 57.651 58.100 0.164 0.000 1.051 55 Y CB 2.089 40.633 38.460 0.141 0.000 1.259 55 Y HN 0.493 nan 8.280 nan 0.000 0.468 56 F N 3.556 123.695 119.950 0.316 0.000 2.562 56 F HA 0.561 5.087 4.527 -0.001 0.000 0.319 56 F C -2.131 173.831 175.800 0.270 0.000 1.154 56 F CA -1.607 56.543 58.000 0.249 0.000 0.931 56 F CB 1.214 40.304 39.000 0.149 0.000 1.198 56 F HN 0.336 nan 8.300 nan 0.000 0.444 57 L N 9.281 130.489 121.223 -0.026 0.000 2.301 57 L HA 0.667 5.007 4.340 -0.000 0.000 0.278 57 L C -2.636 173.896 176.870 -0.565 0.000 1.022 57 L CA -2.163 52.537 54.840 -0.234 0.000 0.854 57 L CB 0.840 42.950 42.059 0.085 0.000 1.226 57 L HN 0.336 nan 8.230 nan 0.000 0.429 58 P HA 0.010 nan 4.420 nan 0.000 0.266 58 P C -0.745 176.425 177.300 -0.215 0.000 1.195 58 P CA -0.114 62.627 63.100 -0.598 0.000 0.768 58 P CB 0.428 31.913 31.700 -0.357 0.000 0.838 59 E N 1.957 122.109 120.200 -0.080 0.000 2.529 59 E HA 0.088 4.438 4.350 -0.000 0.000 0.259 59 E C 1.136 177.711 176.600 -0.042 0.000 0.966 59 E CA 0.942 57.323 56.400 -0.032 0.000 0.937 59 E CB -0.548 29.161 29.700 0.014 0.000 0.923 59 E HN 0.778 nan 8.360 nan 0.000 0.468 60 G N 3.575 112.345 108.800 -0.049 0.000 2.184 60 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 60 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 60 G C 0.031 174.883 174.900 -0.080 0.000 0.975 60 G CA 0.578 45.646 45.100 -0.053 0.000 0.642 60 G HN 0.611 nan 8.290 nan 0.000 0.536 61 E N -0.701 119.433 120.200 -0.109 0.000 2.250 61 E HA 0.441 4.791 4.350 -0.000 0.000 0.265 61 E C 0.839 177.294 176.600 -0.241 0.000 1.033 61 E CA -0.426 55.887 56.400 -0.145 0.000 0.888 61 E CB 0.653 30.278 29.700 -0.126 0.000 1.151 61 E HN 0.355 nan 8.360 nan 0.000 0.412 62 N N -0.202 118.271 118.700 -0.379 0.000 2.388 62 N HA 0.098 4.838 4.740 -0.000 0.000 0.176 62 N C -0.632 174.334 175.510 -0.905 0.000 1.062 62 N CA 0.213 52.847 53.050 -0.692 0.000 0.895 62 N CB 0.367 38.249 38.487 -1.008 0.000 1.018 62 N HN 0.235 nan 8.380 nan 0.000 0.456 63 F N 0.698 120.502 119.950 -0.243 0.000 2.467 63 F HA 0.386 4.913 4.527 0.000 0.000 0.336 63 F C 0.112 175.597 175.800 -0.525 0.000 1.123 63 F CA -1.162 56.639 58.000 -0.331 0.000 0.964 63 F CB 1.237 40.051 39.000 -0.309 0.000 1.136 63 F HN -0.293 nan 8.300 nan 0.000 0.447 64 V N 4.726 124.512 119.914 -0.215 0.000 2.775 64 V HA 0.235 4.354 4.120 -0.000 0.000 0.299 64 V C -0.985 174.976 176.094 -0.222 0.000 1.062 64 V CA -0.293 61.875 62.300 -0.220 0.000 1.063 64 V CB 0.844 32.584 31.823 -0.139 0.000 0.994 64 V HN 0.635 nan 8.190 nan 0.000 0.483 65 Y N 4.000 124.387 120.300 0.146 0.000 2.377 65 Y HA 0.419 4.969 4.550 -0.001 0.000 0.339 65 Y C 0.268 176.288 175.900 0.200 0.000 1.011 65 Y CA -0.493 57.700 58.100 0.155 0.000 1.093 65 Y CB 1.592 40.129 38.460 0.129 0.000 1.201 65 Y HN 0.577 nan 8.280 nan 0.000 0.455 66 Q N 2.281 122.252 119.800 0.286 0.000 2.295 66 Q HA 0.224 4.563 4.340 -0.000 0.000 0.259 66 Q C -0.168 175.802 176.000 -0.051 0.000 0.976 66 Q CA -0.211 55.561 55.803 -0.052 0.000 0.923 66 Q CB 1.156 29.838 28.738 -0.092 0.000 1.185 66 Q HN 0.818 nan 8.270 nan 0.000 0.410 67 V N 3.163 122.987 119.914 -0.151 0.000 2.446 67 V HA 0.229 4.349 4.120 -0.000 0.000 0.244 67 V C 0.876 176.918 176.094 -0.086 0.000 1.039 67 V CA 1.349 63.592 62.300 -0.095 0.000 1.045 67 V CB 0.209 31.937 31.823 -0.158 0.000 0.681 67 V HN 0.899 nan 8.190 nan 0.000 0.459 68 G N -0.641 108.047 108.800 -0.186 0.000 2.451 68 G HA2 0.580 4.540 3.960 -0.000 0.000 0.292 68 G HA3 0.580 4.540 3.960 -0.000 0.000 0.292 68 G C -1.572 173.390 174.900 0.104 0.000 1.427 68 G CA -0.750 44.396 45.100 0.077 0.000 0.792 68 G HN 0.161 nan 8.290 nan 0.000 0.498 69 R N -0.341 120.288 120.500 0.215 0.000 2.564 69 R HA 0.647 4.987 4.340 -0.000 0.000 0.284 69 R C -1.907 174.444 176.300 0.085 0.000 1.031 69 R CA -0.555 55.620 56.100 0.126 0.000 0.904 69 R CB 2.281 32.548 30.300 -0.055 0.000 1.199 69 R HN 0.461 nan 8.270 nan 0.000 0.443 70 V N 3.936 123.870 119.914 0.034 0.000 2.444 70 V HA 0.342 4.461 4.120 -0.000 0.000 0.294 70 V C -0.560 175.255 176.094 -0.465 0.000 1.022 70 V CA -0.727 61.450 62.300 -0.204 0.000 0.850 70 V CB 1.676 33.348 31.823 -0.252 0.000 0.992 70 V HN 0.794 nan 8.190 nan 0.000 0.426 71 E N 4.499 124.479 120.200 -0.367 0.000 2.156 71 E HA 0.494 4.843 4.350 -0.000 0.000 0.279 71 E C -1.369 175.028 176.600 -0.339 0.000 0.965 71 E CA -0.380 55.829 56.400 -0.319 0.000 0.789 71 E CB 1.701 31.354 29.700 -0.078 0.000 1.098 71 E HN 0.576 nan 8.360 nan 0.000 0.397 72 F N 1.610 121.674 119.950 0.190 0.000 2.334 72 F HA 0.166 4.694 4.527 0.000 0.000 0.367 72 F C 1.471 177.324 175.800 0.088 0.000 1.115 72 F CA -0.640 57.431 58.000 0.118 0.000 1.116 72 F CB 1.022 40.130 39.000 0.180 0.000 1.230 72 F HN 0.435 nan 8.300 nan 0.000 0.484 73 T N -0.799 113.785 114.554 0.050 0.000 3.069 73 T HA 0.472 4.821 4.350 -0.000 0.000 0.252 73 T C 0.482 174.991 174.700 -0.318 0.000 1.053 73 T CA -0.106 61.963 62.100 -0.052 0.000 0.964 73 T CB 0.243 69.113 68.868 0.004 0.000 1.005 73 T HN 0.473 nan 8.240 nan 0.000 0.532 74 A N 1.474 123.984 122.820 -0.516 0.000 2.288 74 A HA 0.639 4.959 4.320 -0.000 0.000 0.320 74 A C -0.259 176.821 177.584 -0.839 0.000 1.217 74 A CA -0.753 50.982 52.037 -0.503 0.000 0.840 74 A CB 0.472 19.304 19.000 -0.280 0.000 1.179 74 A HN 0.553 nan 8.150 nan 0.000 0.504 75 H N 2.100 121.043 119.070 -0.211 0.000 2.767 75 H HA 0.285 4.840 4.556 -0.001 0.000 0.235 75 H C 1.278 176.450 175.328 -0.260 0.000 1.256 75 H CA 0.293 56.247 56.048 -0.157 0.000 0.957 75 H CB 0.646 30.246 29.762 -0.270 0.000 2.117 75 H HN 1.307 nan 8.280 nan 0.000 0.602 76 G N 1.735 110.095 108.800 -0.733 0.000 2.225 76 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.254 76 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.254 76 G C 0.534 175.307 174.900 -0.210 0.000 0.988 76 G CA 0.394 45.080 45.100 -0.690 0.000 0.625 76 G HN 0.507 nan 8.290 nan 0.000 0.527 77 E N 1.061 121.197 120.200 -0.107 0.000 2.442 77 E HA 0.444 4.793 4.350 -0.000 0.000 0.262 77 E C 0.166 176.735 176.600 -0.052 0.000 1.004 77 E CA 0.815 57.197 56.400 -0.031 0.000 0.928 77 E CB 1.318 31.023 29.700 0.008 0.000 0.937 77 E HN 1.349 nan 8.360 nan 0.000 0.446 78 S N 0.360 116.048 115.700 -0.020 0.000 2.611 78 S HA 0.175 4.645 4.470 -0.000 0.000 0.268 78 S C 0.618 175.217 174.600 -0.002 0.000 1.156 78 S CA -0.305 57.882 58.200 -0.021 0.000 0.817 78 S CB 0.733 63.915 63.200 -0.030 0.000 1.122 78 S HN 0.722 nan 8.310 nan 0.000 0.466 79 V N 0.197 120.109 119.914 -0.003 0.000 3.078 79 V HA 0.110 4.230 4.120 -0.000 0.000 0.265 79 V C 1.178 177.276 176.094 0.007 0.000 1.122 79 V CA 1.599 63.901 62.300 0.004 0.000 1.141 79 V CB -1.223 30.601 31.823 0.002 0.000 0.735 79 V HN 0.735 nan 8.190 nan 0.000 0.498 80 N N 1.353 120.057 118.700 0.007 0.000 2.336 80 N HA 0.394 5.133 4.740 -0.000 0.000 0.189 80 N C 0.870 176.391 175.510 0.018 0.000 1.113 80 N CA 1.088 54.145 53.050 0.012 0.000 0.858 80 N CB 0.997 39.490 38.487 0.011 0.000 0.970 80 N HN 0.830 nan 8.380 nan 0.000 0.471 81 G N 0.866 109.678 108.800 0.020 0.000 2.423 81 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.684 81 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.684 81 G C -3.183 171.739 174.900 0.037 0.000 1.309 81 G CA -1.099 44.018 45.100 0.029 0.000 0.950 81 G HN -0.105 nan 8.290 nan 0.000 0.587 82 P HA 0.233 nan 4.420 nan 0.000 0.271 82 P C 0.300 177.653 177.300 0.088 0.000 1.218 82 P CA 0.452 63.595 63.100 0.071 0.000 0.780 82 P CB 0.063 31.812 31.700 0.082 0.000 0.901 83 N N -0.580 118.190 118.700 0.117 0.000 2.740 83 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 83 N C 0.352 175.950 175.510 0.146 0.000 1.062 83 N CA 1.280 54.447 53.050 0.195 0.000 0.704 83 N CB -2.001 36.611 38.487 0.208 0.000 0.968 83 N HN 0.659 nan 8.380 nan 0.000 0.547 84 T N -5.910 108.683 114.554 0.064 0.000 3.004 84 T HA 0.151 4.501 4.350 -0.000 0.000 0.266 84 T C 1.544 176.249 174.700 0.008 0.000 0.986 84 T CA 0.292 62.419 62.100 0.046 0.000 0.902 84 T CB 0.180 69.067 68.868 0.031 0.000 1.118 84 T HN 0.253 nan 8.240 nan 0.000 0.522 85 S N 1.772 117.436 115.700 -0.059 0.000 2.461 85 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 85 S C 1.034 175.587 174.600 -0.078 0.000 1.005 85 S CA 0.991 59.134 58.200 -0.094 0.000 0.942 85 S CB -0.660 62.440 63.200 -0.167 0.000 0.776 85 S HN 0.498 nan 8.310 nan 0.000 0.514 86 D N -0.541 119.835 120.400 -0.040 0.000 2.981 86 D HA -0.144 4.495 4.640 -0.000 0.000 0.223 86 D C -1.018 175.294 176.300 0.021 0.000 1.151 86 D CA 0.846 54.909 54.000 0.104 0.000 0.827 86 D CB -1.653 39.196 40.800 0.081 0.000 1.101 86 D HN 0.372 nan 8.370 nan 0.000 0.426 87 V N 1.781 121.538 119.914 -0.262 0.000 2.409 87 V HA 0.534 4.654 4.120 -0.000 0.000 0.290 87 V C -0.534 175.280 176.094 -0.467 0.000 1.017 87 V CA -0.651 61.519 62.300 -0.218 0.000 0.841 87 V CB 1.098 32.813 31.823 -0.179 0.000 1.003 87 V HN 0.104 nan 8.190 nan 0.000 0.426 88 Y N 1.306 121.576 120.300 -0.050 0.000 2.442 88 Y HA 0.599 5.149 4.550 -0.000 0.000 0.344 88 Y C 0.519 176.373 175.900 -0.076 0.000 0.976 88 Y CA -0.857 57.201 58.100 -0.069 0.000 1.040 88 Y CB 2.419 40.868 38.460 -0.019 0.000 1.228 88 Y HN 0.453 nan 8.280 nan 0.000 0.451 89 T N 3.476 118.042 114.554 0.020 0.000 2.743 89 T HA 0.244 4.593 4.350 -0.000 0.000 0.292 89 T C -0.328 174.372 174.700 0.001 0.000 0.972 89 T CA -0.922 61.195 62.100 0.028 0.000 0.967 89 T CB 0.422 69.323 68.868 0.055 0.000 0.926 89 T HN 0.360 nan 8.240 nan 0.000 0.459 90 E N 4.336 124.498 120.200 -0.063 0.000 2.373 90 E HA 0.138 4.488 4.350 -0.000 0.000 0.267 90 E C -2.018 174.233 176.600 -0.581 0.000 1.032 90 E CA -2.412 53.870 56.400 -0.197 0.000 0.889 90 E CB 0.707 30.332 29.700 -0.124 0.000 0.984 90 E HN 0.341 nan 8.360 nan 0.000 0.425 91 P HA 0.210 nan 4.420 nan 0.000 0.230 91 P C -0.429 176.449 177.300 -0.705 0.000 1.791 91 P CA 0.285 62.548 63.100 -1.395 0.000 1.020 91 P CB -0.433 30.846 31.700 -0.702 0.000 1.977 92 I N 1.193 121.467 120.570 -0.492 0.000 2.439 92 I HA 0.532 4.702 4.170 -0.000 0.000 0.285 92 I C -0.043 176.116 176.117 0.070 0.000 1.021 92 I CA -0.865 60.348 61.300 -0.144 0.000 1.091 92 I CB 2.147 40.091 38.000 -0.093 0.000 1.242 92 I HN 0.072 nan 8.210 nan 0.000 0.439 93 A N 6.290 129.138 122.820 0.048 0.000 2.331 93 A HA 0.783 5.103 4.320 -0.000 0.000 0.320 93 A C -1.604 175.785 177.584 -0.326 0.000 1.138 93 A CA -0.327 51.693 52.037 -0.028 0.000 0.790 93 A CB 0.721 19.792 19.000 0.119 0.000 1.206 93 A HN 0.611 nan 8.150 nan 0.000 0.470 94 Y N 0.554 120.620 120.300 -0.390 0.000 2.393 94 Y HA 0.669 5.218 4.550 -0.001 0.000 0.341 94 Y C -0.869 174.695 175.900 -0.561 0.000 0.988 94 Y CA -0.234 57.700 58.100 -0.276 0.000 1.078 94 Y CB 2.191 40.574 38.460 -0.128 0.000 1.203 94 Y HN 0.605 nan 8.280 nan 0.000 0.453 95 F N 1.741 121.800 119.950 0.180 0.000 2.561 95 F HA 0.546 5.072 4.527 -0.001 0.000 0.313 95 F C -0.932 174.913 175.800 0.075 0.000 1.126 95 F CA -1.204 56.851 58.000 0.092 0.000 0.918 95 F CB 1.523 40.547 39.000 0.039 0.000 1.199 95 F HN -0.002 nan 8.300 nan 0.000 0.444 96 V N 4.755 124.791 119.914 0.203 0.000 2.311 96 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 96 V C -0.656 175.486 176.094 0.081 0.000 1.022 96 V CA -0.520 61.849 62.300 0.115 0.000 0.830 96 V CB 1.223 33.085 31.823 0.064 0.000 1.012 96 V HN 0.559 nan 8.190 nan 0.000 0.452 97 L N 5.388 126.635 121.223 0.041 0.000 2.282 97 L HA 0.567 4.906 4.340 -0.000 0.000 0.288 97 L C -0.105 176.742 176.870 -0.038 0.000 1.033 97 L CA -0.130 54.698 54.840 -0.019 0.000 0.807 97 L CB 1.255 43.252 42.059 -0.104 0.000 1.209 97 L HN 0.577 nan 8.230 nan 0.000 0.423 98 K N 3.781 124.165 120.400 -0.027 0.000 2.292 98 K HA 0.575 4.895 4.320 -0.000 0.000 0.270 98 K C -1.008 175.579 176.600 -0.023 0.000 1.062 98 K CA -0.170 56.104 56.287 -0.021 0.000 0.916 98 K CB 0.649 33.144 32.500 -0.009 0.000 1.166 98 K HN 0.795 nan 8.250 nan 0.000 0.458 99 T N 2.352 116.888 114.554 -0.030 0.000 2.886 99 T HA 0.257 4.607 4.350 -0.000 0.000 0.330 99 T C -0.527 174.174 174.700 0.002 0.000 1.488 99 T CA -0.675 61.425 62.100 0.001 0.000 1.054 99 T CB 1.206 70.085 68.868 0.019 0.000 1.348 99 T HN 0.641 nan 8.240 nan 0.000 0.489 100 K N 1.207 121.630 120.400 0.039 0.000 2.358 100 K HA 0.280 4.600 4.320 -0.000 0.000 0.200 100 K C 0.453 177.094 176.600 0.068 0.000 1.030 100 K CA -0.155 56.154 56.287 0.038 0.000 1.097 100 K CB 0.544 33.065 32.500 0.035 0.000 0.862 100 K HN 0.336 nan 8.250 nan 0.000 0.534 101 K N 1.296 121.770 120.400 0.124 0.000 2.107 101 K HA 0.217 4.537 4.320 -0.000 0.000 0.251 101 K C -0.132 176.611 176.600 0.237 0.000 1.012 101 K CA 0.024 56.431 56.287 0.199 0.000 0.920 101 K CB 0.908 33.587 32.500 0.298 0.000 1.033 101 K HN -0.134 nan 8.250 nan 0.000 0.478 102 K N -0.457 120.087 120.400 0.240 0.000 2.306 102 K HA 0.658 4.978 4.320 -0.000 0.000 0.236 102 K C -0.142 176.643 176.600 0.307 0.000 1.013 102 K CA -0.861 55.553 56.287 0.211 0.000 0.857 102 K CB 2.034 34.597 32.500 0.106 0.000 1.214 102 K HN 0.793 nan 8.250 nan 0.000 0.449 103 G N 0.504 109.473 108.800 0.280 0.000 2.491 103 G HA2 0.093 4.053 3.960 -0.000 0.000 0.183 103 G HA3 0.093 4.053 3.960 -0.000 0.000 0.183 103 G C -1.818 173.195 174.900 0.189 0.000 1.221 103 G CA -0.649 44.583 45.100 0.220 0.000 0.996 103 G HN 0.416 nan 8.290 nan 0.000 0.474 104 K N 0.026 120.524 120.400 0.163 0.000 2.324 104 K HA 0.776 5.095 4.320 -0.000 0.000 0.253 104 K C -1.037 175.573 176.600 0.018 0.000 0.932 104 K CA -0.638 55.629 56.287 -0.032 0.000 0.799 104 K CB 1.583 33.931 32.500 -0.253 0.000 1.154 104 K HN 0.417 nan 8.250 nan 0.000 0.425 105 L N 4.848 126.002 121.223 -0.115 0.000 2.307 105 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 105 L C -1.123 175.660 176.870 -0.145 0.000 1.023 105 L CA -0.955 53.879 54.840 -0.010 0.000 0.810 105 L CB 0.900 42.929 42.059 -0.051 0.000 1.231 105 L HN 0.634 nan 8.230 nan 0.000 0.423 106 Y N 1.390 121.788 120.300 0.164 0.000 2.446 106 Y HA 0.728 5.278 4.550 -0.000 0.000 0.345 106 Y C 0.144 176.166 175.900 0.204 0.000 0.984 106 Y CA -0.909 57.289 58.100 0.164 0.000 1.058 106 Y CB 2.035 40.580 38.460 0.142 0.000 1.220 106 Y HN 0.540 nan 8.280 nan 0.000 0.455 107 A N 2.890 125.911 122.820 0.335 0.000 2.342 107 A HA 0.807 5.127 4.320 -0.000 0.000 0.323 107 A C -1.955 175.824 177.584 0.326 0.000 1.125 107 A CA -0.668 51.541 52.037 0.287 0.000 0.785 107 A CB 1.245 20.364 19.000 0.200 0.000 1.221 107 A HN 0.658 nan 8.150 nan 0.000 0.463 108 L N 2.506 123.952 121.223 0.371 0.000 2.376 108 L HA 0.718 5.058 4.340 -0.000 0.000 0.275 108 L C -0.075 177.018 176.870 0.373 0.000 0.987 108 L CA 0.168 55.227 54.840 0.365 0.000 0.828 108 L CB 1.894 44.200 42.059 0.412 0.000 1.249 108 L HN 0.823 nan 8.230 nan 0.000 0.409 109 S N 3.419 119.300 115.700 0.302 0.000 2.600 109 S HA 0.724 5.194 4.470 -0.000 0.000 0.300 109 S C -1.220 173.450 174.600 0.115 0.000 1.087 109 S CA -0.661 57.650 58.200 0.184 0.000 0.965 109 S CB 1.788 65.108 63.200 0.200 0.000 1.089 109 S HN 0.551 nan 8.310 nan 0.000 0.496 110 Y N 0.707 120.787 120.300 -0.366 0.000 2.361 110 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 110 Y C -0.576 175.258 175.900 -0.111 0.000 0.965 110 Y CA -1.323 56.608 58.100 -0.281 0.000 1.091 110 Y CB 1.306 39.378 38.460 -0.647 0.000 1.182 110 Y HN 1.146 nan 8.280 nan 0.000 0.450 111 C N 7.556 126.549 119.300 -0.512 0.000 2.350 111 C HA 0.288 4.748 4.460 -0.000 0.000 0.348 111 C C 1.409 175.887 174.990 -0.854 0.000 1.260 111 C CA -0.257 58.521 59.018 -0.400 0.000 1.966 111 C CB -0.132 27.626 27.740 0.029 0.000 2.380 111 C HN 1.035 nan 8.230 nan 0.000 0.535 112 N N 4.074 122.429 118.700 -0.576 0.000 2.364 112 N HA -0.153 4.586 4.740 -0.000 0.000 0.183 112 N C 0.948 176.250 175.510 -0.346 0.000 1.022 112 N CA 2.264 55.019 53.050 -0.492 0.000 0.883 112 N CB -0.322 37.888 38.487 -0.462 0.000 0.965 112 N HN 0.920 nan 8.380 nan 0.000 0.438 113 I N -5.212 115.142 120.570 -0.361 0.000 4.439 113 I HA 0.322 4.491 4.170 -0.000 0.000 0.331 113 I C 0.249 176.161 176.117 -0.342 0.000 1.345 113 I CA -0.390 60.687 61.300 -0.372 0.000 1.193 113 I CB -0.030 37.641 38.000 -0.548 0.000 1.221 113 I HN -0.129 nan 8.210 nan 0.000 0.429 114 H N 1.959 120.987 119.070 -0.069 0.000 2.486 114 H HA 0.536 5.091 4.556 -0.000 0.000 0.284 114 H C 1.199 176.564 175.328 0.061 0.000 1.103 114 H CA 0.179 56.237 56.048 0.016 0.000 1.089 114 H CB 0.597 30.361 29.762 0.003 0.000 1.603 114 H HN 0.536 nan 8.280 nan 0.000 0.557 115 G N 0.946 109.778 108.800 0.054 0.000 2.601 115 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.252 115 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.252 115 G C -0.449 174.542 174.900 0.151 0.000 1.294 115 G CA -0.540 44.613 45.100 0.089 0.000 0.912 115 G HN 0.194 nan 8.290 nan 0.000 0.574 116 L N -0.775 120.495 121.223 0.078 0.000 2.357 116 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 116 L C -0.184 176.559 176.870 -0.211 0.000 1.080 116 L CA -0.473 54.434 54.840 0.111 0.000 0.803 116 L CB 1.241 43.364 42.059 0.108 0.000 1.174 116 L HN 0.596 nan 8.230 nan 0.000 0.443 117 W N 1.150 122.499 121.300 0.082 0.000 3.032 117 W HA 0.534 5.194 4.660 -0.001 0.000 0.335 117 W C -0.500 176.086 176.519 0.111 0.000 1.154 117 W CA -0.433 56.960 57.345 0.080 0.000 1.204 117 W CB 1.705 31.211 29.460 0.078 0.000 1.416 117 W HN 0.444 nan 8.180 nan 0.000 0.521 118 E N 1.373 121.770 120.200 0.328 0.000 2.433 118 E HA 0.770 5.120 4.350 -0.000 0.000 0.273 118 E C -1.399 175.356 176.600 0.259 0.000 0.950 118 E CA -1.042 55.515 56.400 0.261 0.000 0.796 118 E CB 2.608 32.417 29.700 0.181 0.000 1.330 118 E HN 0.231 nan 8.360 nan 0.000 0.455 119 N N -0.358 118.481 118.700 0.232 0.000 3.185 119 N HA 0.252 4.992 4.740 -0.000 0.000 0.238 119 N C -2.136 173.473 175.510 0.166 0.000 1.451 119 N CA -0.364 52.801 53.050 0.193 0.000 0.888 119 N CB 2.023 40.612 38.487 0.171 0.000 1.413 119 N HN 0.772 nan 8.380 nan 0.000 0.511 120 E N -0.476 119.782 120.200 0.097 0.000 2.407 120 E HA 0.665 5.015 4.350 -0.000 0.000 0.279 120 E C -1.737 174.855 176.600 -0.013 0.000 1.012 120 E CA -0.871 55.521 56.400 -0.014 0.000 0.800 120 E CB 2.061 31.679 29.700 -0.137 0.000 1.276 120 E HN 0.224 nan 8.360 nan 0.000 0.452 121 V N 0.639 120.523 119.914 -0.051 0.000 3.120 121 V HA 0.432 4.552 4.120 -0.000 0.000 0.303 121 V C -1.119 174.977 176.094 0.003 0.000 1.238 121 V CA -0.334 61.981 62.300 0.024 0.000 1.008 121 V CB 2.545 34.435 31.823 0.111 0.000 1.064 121 V HN 0.896 nan 8.190 nan 0.000 0.434 122 T N 5.901 120.486 114.554 0.052 0.000 2.851 122 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 122 T C -0.413 174.334 174.700 0.080 0.000 0.977 122 T CA 0.150 62.278 62.100 0.045 0.000 1.126 122 T CB 0.763 69.666 68.868 0.058 0.000 0.916 122 T HN 0.573 nan 8.240 nan 0.000 0.529 123 L N 5.347 126.553 121.223 -0.029 0.000 2.270 123 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 123 L C 0.438 177.282 176.870 -0.043 0.000 1.059 123 L CA -0.165 54.533 54.840 -0.236 0.000 0.839 123 L CB -0.188 41.652 42.059 -0.366 0.000 1.221 123 L HN 0.576 nan 8.230 nan 0.000 0.431 124 E N 0.000 120.250 120.200 0.083 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.462 56.400 0.103 0.000 0.976 124 E CB 0.000 29.791 29.700 0.152 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440