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 4rub_1_U DATA FIRST_RESID 1 DATA SEQUENCE MQVWPPINKK KYETLSYLPD LSQEQLLSEV EYLLKNGWVP CLEFETEHGF DATA SEQUENCE VYRENNKSPG YYDGRYWTMW KLPMFGCTDA TQVLAEVGEA KKAYPQAWIR DATA SEQUENCE IIGFDNVRQV QCISFIAYKP EGY 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 Q N 3.036 122.876 119.800 0.066 0.000 2.331 2 Q HA 0.535 4.874 4.340 -0.001 0.000 0.272 2 Q C -0.884 175.185 176.000 0.115 0.000 1.062 2 Q CA -0.813 55.034 55.803 0.073 0.000 0.806 2 Q CB 2.322 31.099 28.738 0.063 0.000 1.312 2 Q HN 0.504 nan 8.270 nan 0.000 0.431 3 V N 3.169 123.135 119.914 0.087 0.000 2.416 3 V HA -0.061 4.058 4.120 -0.001 0.000 0.267 3 V C -0.008 176.159 176.094 0.122 0.000 1.007 3 V CA -0.123 62.237 62.300 0.100 0.000 1.102 3 V CB -0.449 31.404 31.823 0.051 0.000 1.035 3 V HN 0.753 nan 8.190 nan 0.000 0.473 4 W N 9.488 130.795 121.300 0.011 0.000 2.417 4 W HA 0.094 4.754 4.660 -0.000 0.000 0.332 4 W C -1.956 174.567 176.519 0.007 0.000 1.413 4 W CA -1.615 55.739 57.345 0.014 0.000 1.299 4 W CB 0.849 30.325 29.460 0.027 0.000 1.304 4 W HN 0.429 nan 8.180 nan 0.000 0.565 5 P HA -0.009 nan 4.420 nan 0.000 0.268 5 P C -1.907 175.218 177.300 -0.292 0.000 1.204 5 P CA -0.517 62.367 63.100 -0.362 0.000 0.768 5 P CB 0.996 32.442 31.700 -0.423 0.000 0.842 6 P HA 0.068 nan 4.420 nan 0.000 0.255 6 P C 1.042 178.305 177.300 -0.062 0.000 1.248 6 P CA 0.426 63.503 63.100 -0.037 0.000 0.807 6 P CB 0.185 31.883 31.700 -0.003 0.000 1.150 7 I N -4.031 116.476 120.570 -0.105 0.000 3.565 7 I HA 0.311 4.481 4.170 -0.001 0.000 0.287 7 I C 0.594 176.659 176.117 -0.086 0.000 1.193 7 I CA 0.130 61.380 61.300 -0.083 0.000 1.402 7 I CB -0.261 37.701 38.000 -0.064 0.000 1.284 7 I HN -0.282 nan 8.210 nan 0.000 0.454 8 N N 2.846 121.479 118.700 -0.111 0.000 2.757 8 N HA 0.257 4.997 4.740 -0.001 0.000 0.296 8 N C -0.547 174.925 175.510 -0.063 0.000 1.874 8 N CA -0.046 52.965 53.050 -0.064 0.000 0.885 8 N CB 0.896 39.343 38.487 -0.066 0.000 1.242 8 N HN 0.238 nan 8.380 nan 0.000 0.488 9 K N 0.959 121.317 120.400 -0.070 0.000 2.934 9 K HA 0.172 4.491 4.320 -0.001 0.000 0.210 9 K C -0.079 176.513 176.600 -0.014 0.000 1.122 9 K CA -0.303 55.948 56.287 -0.060 0.000 1.033 9 K CB 0.919 33.316 32.500 -0.172 0.000 0.779 9 K HN 0.109 nan 8.250 nan 0.000 0.459 10 K N 1.822 122.220 120.400 -0.003 0.000 2.472 10 K HA 0.026 4.345 4.320 -0.001 0.000 0.280 10 K C 0.545 177.068 176.600 -0.128 0.000 1.028 10 K CA 0.370 56.550 56.287 -0.179 0.000 1.045 10 K CB 0.639 32.915 32.500 -0.374 0.000 0.902 10 K HN -0.084 nan 8.250 nan 0.000 0.478 11 K N 1.895 122.171 120.400 -0.208 0.000 2.240 11 K HA 0.303 4.622 4.320 -0.001 0.000 0.237 11 K C 0.130 176.505 176.600 -0.375 0.000 1.027 11 K CA -0.527 55.720 56.287 -0.066 0.000 0.937 11 K CB 0.380 32.996 32.500 0.193 0.000 1.171 11 K HN 0.469 nan 8.250 nan 0.000 0.479 12 Y N 0.372 120.818 120.300 0.242 0.000 2.720 12 Y HA 0.142 4.691 4.550 -0.001 0.000 0.264 12 Y C 0.063 176.032 175.900 0.115 0.000 0.989 12 Y CA -0.458 57.748 58.100 0.176 0.000 1.100 12 Y CB 0.375 38.959 38.460 0.207 0.000 1.196 12 Y HN 0.530 nan 8.280 nan 0.000 0.631 13 E N -0.910 119.402 120.200 0.187 0.000 3.295 13 E HA -0.220 4.130 4.350 -0.001 0.000 0.276 13 E C -0.095 176.603 176.600 0.163 0.000 1.444 13 E CA 1.181 57.651 56.400 0.116 0.000 1.960 13 E CB -0.946 28.765 29.700 0.018 0.000 1.995 13 E HN 0.323 nan 8.360 nan 0.000 0.507 14 T N 1.871 116.490 114.554 0.108 0.000 2.891 14 T HA 0.187 4.537 4.350 -0.001 0.000 0.296 14 T C 1.598 176.406 174.700 0.180 0.000 1.025 14 T CA 1.409 63.581 62.100 0.120 0.000 1.149 14 T CB -0.242 68.679 68.868 0.088 0.000 1.007 14 T HN 0.429 nan 8.240 nan 0.000 0.528 15 L N 1.749 123.064 121.223 0.153 0.000 4.549 15 L HA -0.274 4.066 4.340 -0.001 0.000 0.390 15 L C 1.995 178.991 176.870 0.210 0.000 0.767 15 L CA 1.227 56.156 54.840 0.148 0.000 2.397 15 L CB -2.097 40.029 42.059 0.111 0.000 1.175 15 L HN 0.784 nan 8.230 nan 0.000 0.633 16 S N -0.856 115.014 115.700 0.282 0.000 2.693 16 S HA -0.067 4.402 4.470 -0.001 0.000 0.243 16 S C 0.929 175.689 174.600 0.266 0.000 0.973 16 S CA 1.229 59.611 58.200 0.304 0.000 0.969 16 S CB -0.390 63.060 63.200 0.417 0.000 0.771 16 S HN 0.605 nan 8.310 nan 0.000 0.542 17 Y N 0.169 120.545 120.300 0.127 0.000 2.453 17 Y HA 0.505 5.055 4.550 -0.001 0.000 0.247 17 Y C 0.609 176.568 175.900 0.099 0.000 1.124 17 Y CA -0.669 57.503 58.100 0.120 0.000 1.243 17 Y CB 0.485 38.989 38.460 0.074 0.000 1.213 17 Y HN 0.244 nan 8.280 nan 0.000 0.523 18 L N 0.642 121.976 121.223 0.184 0.000 2.400 18 L HA 0.465 4.805 4.340 -0.001 0.000 0.264 18 L C -2.126 174.796 176.870 0.087 0.000 1.061 18 L CA -2.244 52.664 54.840 0.113 0.000 0.799 18 L CB 0.204 42.309 42.059 0.077 0.000 1.240 18 L HN -0.167 nan 8.230 nan 0.000 0.461 19 P HA 0.080 nan 4.420 nan 0.000 0.269 19 P C -1.292 176.030 177.300 0.037 0.000 1.209 19 P CA -0.411 62.716 63.100 0.044 0.000 0.776 19 P CB 0.204 31.923 31.700 0.032 0.000 0.876 20 D N 1.111 121.529 120.400 0.029 0.000 2.772 20 D HA -0.074 4.566 4.640 -0.001 0.000 0.227 20 D C 0.015 176.325 176.300 0.017 0.000 1.114 20 D CA 0.790 54.803 54.000 0.022 0.000 0.832 20 D CB -0.186 40.617 40.800 0.006 0.000 1.154 20 D HN 0.223 nan 8.370 nan 0.000 0.514 21 L N 2.550 123.785 121.223 0.021 0.000 2.462 21 L HA 0.108 4.447 4.340 -0.001 0.000 0.272 21 L C 1.072 177.948 176.870 0.009 0.000 1.166 21 L CA -0.546 54.298 54.840 0.006 0.000 0.880 21 L CB 0.155 42.211 42.059 -0.004 0.000 1.142 21 L HN 0.423 nan 8.230 nan 0.000 0.473 22 S N 1.626 117.326 115.700 0.001 0.000 2.589 22 S HA 0.002 4.471 4.470 -0.001 0.000 0.265 22 S C 0.743 175.348 174.600 0.007 0.000 1.342 22 S CA -0.491 57.711 58.200 0.003 0.000 1.005 22 S CB 1.181 64.380 63.200 -0.001 0.000 0.909 22 S HN 0.721 nan 8.310 nan 0.000 0.555 23 Q N -0.065 119.742 119.800 0.013 0.000 2.226 23 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 23 Q C 1.910 177.916 176.000 0.010 0.000 0.975 23 Q CA 1.589 57.404 55.803 0.020 0.000 0.866 23 Q CB -0.183 28.568 28.738 0.021 0.000 0.915 23 Q HN 0.822 nan 8.270 nan 0.000 0.440 24 E N 0.577 120.778 120.200 0.002 0.000 2.017 24 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 24 E C 1.787 178.377 176.600 -0.017 0.000 0.997 24 E CA 1.829 58.227 56.400 -0.004 0.000 0.804 24 E CB -0.211 29.486 29.700 -0.005 0.000 0.757 24 E HN 0.431 nan 8.360 nan 0.000 0.448 25 Q N -0.109 119.676 119.800 -0.026 0.000 2.112 25 Q HA -0.185 4.155 4.340 -0.001 0.000 0.206 25 Q C 2.480 178.426 176.000 -0.091 0.000 0.987 25 Q CA 1.749 57.520 55.803 -0.053 0.000 0.858 25 Q CB -0.308 28.403 28.738 -0.046 0.000 0.905 25 Q HN 0.371 nan 8.270 nan 0.000 0.420 26 L N 0.232 121.420 121.223 -0.057 0.000 2.056 26 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 26 L C 2.255 179.095 176.870 -0.050 0.000 1.078 26 L CA 0.811 55.611 54.840 -0.068 0.000 0.749 26 L CB -0.124 41.954 42.059 0.030 0.000 0.901 26 L HN 0.255 nan 8.230 nan 0.000 0.433 27 L N -0.911 120.308 121.223 -0.007 0.000 2.127 27 L HA -0.251 4.089 4.340 -0.001 0.000 0.211 27 L C 2.580 179.452 176.870 0.004 0.000 1.089 27 L CA 1.444 56.293 54.840 0.016 0.000 0.757 27 L CB -0.172 41.897 42.059 0.017 0.000 0.899 27 L HN 0.238 nan 8.230 nan 0.000 0.434 28 S N -0.834 114.847 115.700 -0.032 0.000 2.382 28 S HA -0.188 4.282 4.470 -0.001 0.000 0.228 28 S C 1.749 176.338 174.600 -0.017 0.000 1.027 28 S CA 1.206 59.390 58.200 -0.027 0.000 0.991 28 S CB -0.127 63.038 63.200 -0.058 0.000 0.823 28 S HN 0.414 nan 8.310 nan 0.000 0.469 29 E N 0.975 121.107 120.200 -0.113 0.000 2.001 29 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 29 E C 2.196 178.860 176.600 0.107 0.000 1.002 29 E CA 1.107 57.406 56.400 -0.169 0.000 0.819 29 E CB -0.943 28.266 29.700 -0.818 0.000 0.769 29 E HN 0.274 nan 8.360 nan 0.000 0.454 30 V N 1.322 121.333 119.914 0.161 0.000 2.439 30 V HA -0.287 3.832 4.120 -0.001 0.000 0.253 30 V C 2.227 178.414 176.094 0.155 0.000 1.074 30 V CA 2.050 64.493 62.300 0.239 0.000 1.076 30 V CB -0.512 31.436 31.823 0.209 0.000 0.664 30 V HN 0.282 nan 8.190 nan 0.000 0.461 31 E N -0.909 119.357 120.200 0.110 0.000 2.051 31 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 31 E C 2.145 178.790 176.600 0.075 0.000 0.991 31 E CA 1.610 58.054 56.400 0.074 0.000 0.799 31 E CB -0.220 29.511 29.700 0.053 0.000 0.748 31 E HN 0.732 nan 8.360 nan 0.000 0.449 32 Y N 1.436 121.720 120.300 -0.026 0.000 2.181 32 Y HA -0.252 4.297 4.550 -0.001 0.000 0.288 32 Y C 2.093 177.903 175.900 -0.151 0.000 1.146 32 Y CA 1.389 59.449 58.100 -0.067 0.000 1.164 32 Y CB -0.376 38.079 38.460 -0.009 0.000 0.982 32 Y HN 0.129 nan 8.280 nan 0.000 0.515 33 L N 0.528 121.822 121.223 0.117 0.000 1.971 33 L HA -0.247 4.092 4.340 -0.001 0.000 0.215 33 L C 2.088 178.829 176.870 -0.214 0.000 1.072 33 L CA 2.031 56.948 54.840 0.128 0.000 0.758 33 L CB -1.543 40.762 42.059 0.410 0.000 0.889 33 L HN 0.380 nan 8.230 nan 0.000 0.433 34 L N -0.190 120.979 121.223 -0.090 0.000 1.989 34 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 34 L C 2.764 179.488 176.870 -0.244 0.000 1.071 34 L CA 1.698 56.471 54.840 -0.111 0.000 0.749 34 L CB -0.801 41.249 42.059 -0.015 0.000 0.890 34 L HN 0.351 nan 8.230 nan 0.000 0.431 35 K N 0.680 120.915 120.400 -0.275 0.000 2.189 35 K HA -0.251 4.068 4.320 -0.001 0.000 0.207 35 K C 1.583 177.917 176.600 -0.443 0.000 1.046 35 K CA 2.110 58.212 56.287 -0.308 0.000 0.928 35 K CB -0.444 31.869 32.500 -0.311 0.000 0.720 35 K HN 0.453 nan 8.250 nan 0.000 0.458 36 N N -1.650 116.589 118.700 -0.768 0.000 2.395 36 N HA 0.015 4.754 4.740 -0.001 0.000 0.175 36 N C 0.855 175.920 175.510 -0.741 0.000 1.029 36 N CA 0.880 53.316 53.050 -1.023 0.000 0.897 36 N CB 0.451 37.585 38.487 -2.255 0.000 0.991 36 N HN 0.394 nan 8.380 nan 0.000 0.441 37 G N -1.209 107.289 108.800 -0.504 0.000 2.168 37 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.197 37 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.197 37 G C -0.691 174.276 174.900 0.113 0.000 0.997 37 G CA -0.657 44.359 45.100 -0.140 0.000 0.658 37 G HN 0.066 nan 8.290 nan 0.000 0.513 38 W N 0.535 121.844 121.300 0.016 0.000 2.218 38 W HA 0.599 5.258 4.660 -0.001 0.000 0.326 38 W C 0.523 177.077 176.519 0.059 0.000 1.276 38 W CA -1.320 56.049 57.345 0.040 0.000 1.210 38 W CB 0.570 30.032 29.460 0.004 0.000 1.143 38 W HN 0.050 nan 8.180 nan 0.000 0.563 39 V N 5.541 125.653 119.914 0.330 0.000 2.432 39 V HA 0.147 4.267 4.120 -0.001 0.000 0.271 39 V C -1.830 174.347 176.094 0.138 0.000 1.046 39 V CA -1.799 60.622 62.300 0.203 0.000 0.945 39 V CB 0.703 32.620 31.823 0.157 0.000 0.992 39 V HN 0.219 nan 8.190 nan 0.000 0.471 40 P HA 0.344 nan 4.420 nan 0.000 0.279 40 P C -0.629 176.688 177.300 0.028 0.000 1.239 40 P CA -0.244 62.883 63.100 0.045 0.000 0.789 40 P CB 0.902 32.651 31.700 0.082 0.000 0.933 41 C N 3.563 122.851 119.300 -0.020 0.000 2.994 41 C HA 0.752 5.212 4.460 -0.001 0.000 0.304 41 C C -1.373 173.666 174.990 0.082 0.000 1.273 41 C CA -0.398 58.668 59.018 0.081 0.000 1.537 41 C CB 0.779 28.681 27.740 0.270 0.000 2.001 41 C HN 0.449 nan 8.230 nan 0.000 0.471 42 L N 2.645 123.986 121.223 0.197 0.000 2.354 42 L HA 0.729 5.069 4.340 -0.001 0.000 0.264 42 L C -0.775 176.307 176.870 0.353 0.000 1.008 42 L CA 0.143 55.120 54.840 0.228 0.000 0.819 42 L CB 2.049 44.255 42.059 0.246 0.000 1.339 42 L HN 0.777 nan 8.230 nan 0.000 0.420 43 E N 2.142 122.568 120.200 0.377 0.000 2.352 43 E HA 0.534 4.884 4.350 -0.001 0.000 0.280 43 E C -1.684 175.251 176.600 0.558 0.000 0.930 43 E CA -0.643 56.042 56.400 0.475 0.000 0.765 43 E CB 2.331 32.271 29.700 0.400 0.000 1.219 43 E HN 0.298 nan 8.360 nan 0.000 0.434 44 F N -0.313 119.739 119.950 0.170 0.000 2.620 44 F HA 0.875 5.401 4.527 -0.001 0.000 0.320 44 F C -0.843 174.703 175.800 -0.422 0.000 1.069 44 F CA -1.191 56.751 58.000 -0.097 0.000 0.953 44 F CB 1.821 40.761 39.000 -0.100 0.000 1.322 44 F HN 0.351 nan 8.300 nan 0.000 0.479 45 E N -0.160 119.558 120.200 -0.804 0.000 2.311 45 E HA 0.341 4.691 4.350 -0.001 0.000 0.281 45 E C -0.551 175.827 176.600 -0.370 0.000 0.905 45 E CA -0.212 55.599 56.400 -0.981 0.000 0.778 45 E CB 1.697 30.226 29.700 -1.952 0.000 1.240 45 E HN 0.808 nan 8.360 nan 0.000 0.410 46 T N 0.461 114.876 114.554 -0.233 0.000 3.054 46 T HA 0.306 4.656 4.350 -0.001 0.000 0.255 46 T C 0.860 175.552 174.700 -0.014 0.000 1.035 46 T CA 0.342 62.433 62.100 -0.015 0.000 0.941 46 T CB 0.212 69.099 68.868 0.032 0.000 1.026 46 T HN 0.458 nan 8.240 nan 0.000 0.533 47 E N 0.047 120.168 120.200 -0.133 0.000 2.444 47 E HA 0.103 4.453 4.350 -0.001 0.000 0.209 47 E C -0.297 175.942 176.600 -0.602 0.000 0.806 47 E CA -0.204 56.029 56.400 -0.279 0.000 1.240 47 E CB 0.756 30.283 29.700 -0.288 0.000 1.238 47 E HN 0.503 nan 8.360 nan 0.000 0.591 48 H N -0.386 118.614 119.070 -0.117 0.000 2.423 48 H HA 0.211 4.767 4.556 -0.001 0.000 0.237 48 H C 0.721 175.880 175.328 -0.283 0.000 1.391 48 H CA 0.185 56.163 56.048 -0.116 0.000 1.453 48 H CB 1.170 30.984 29.762 0.086 0.000 1.484 48 H HN 0.240 nan 8.280 nan 0.000 0.505 49 G N 1.370 109.780 108.800 -0.649 0.000 2.499 49 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.221 49 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.221 49 G C 0.166 174.279 174.900 -1.310 0.000 1.109 49 G CA 0.809 44.885 45.100 -1.706 0.000 0.749 49 G HN 0.259 nan 8.290 nan 0.000 0.568 50 F N -1.778 118.105 119.950 -0.111 0.000 2.626 50 F HA 0.472 4.998 4.527 -0.001 0.000 0.311 50 F C 0.237 176.110 175.800 0.123 0.000 1.088 50 F CA -1.619 56.354 58.000 -0.045 0.000 0.949 50 F CB 1.337 40.269 39.000 -0.114 0.000 1.322 50 F HN 0.011 nan 8.300 nan 0.000 0.461 51 V N 0.401 120.452 119.914 0.227 0.000 3.061 51 V HA 0.215 4.334 4.120 -0.001 0.000 0.306 51 V C -0.870 175.426 176.094 0.337 0.000 1.118 51 V CA -0.148 62.255 62.300 0.172 0.000 1.231 51 V CB -0.328 31.471 31.823 -0.041 0.000 0.956 51 V HN 0.798 nan 8.190 nan 0.000 0.499 52 Y N 1.136 121.494 120.300 0.096 0.000 2.876 52 Y HA 0.872 5.421 4.550 -0.001 0.000 0.317 52 Y C -0.022 175.970 175.900 0.153 0.000 1.369 52 Y CA -2.101 56.065 58.100 0.111 0.000 1.101 52 Y CB 1.557 40.059 38.460 0.070 0.000 1.346 52 Y HN 0.526 nan 8.280 nan 0.000 0.505 53 R N 0.562 121.216 120.500 0.257 0.000 2.837 53 R HA 0.142 4.481 4.340 -0.001 0.000 0.245 53 R C 0.049 176.463 176.300 0.189 0.000 1.712 53 R CA -0.270 55.928 56.100 0.164 0.000 1.539 53 R CB 1.161 31.536 30.300 0.124 0.000 1.490 53 R HN 0.811 nan 8.270 nan 0.000 0.667 54 E N 1.177 121.518 120.200 0.234 0.000 2.065 54 E HA 0.008 4.358 4.350 -0.001 0.000 0.191 54 E C 0.600 177.263 176.600 0.105 0.000 0.960 54 E CA 0.977 57.502 56.400 0.208 0.000 0.824 54 E CB 0.363 30.274 29.700 0.350 0.000 0.793 54 E HN 0.401 nan 8.360 nan 0.000 0.459 55 N N 0.449 119.209 118.700 0.100 0.000 2.453 55 N HA -0.092 4.648 4.740 -0.001 0.000 0.183 55 N C 0.024 175.398 175.510 -0.227 0.000 1.041 55 N CA 0.476 53.514 53.050 -0.020 0.000 0.900 55 N CB 0.123 38.628 38.487 0.031 0.000 0.961 55 N HN 0.025 nan 8.380 nan 0.000 0.443 56 N N -1.039 117.463 118.700 -0.329 0.000 3.127 56 N HA 0.199 4.939 4.740 -0.001 0.000 0.239 56 N C -1.485 173.880 175.510 -0.241 0.000 1.407 56 N CA -0.583 52.168 53.050 -0.498 0.000 0.891 56 N CB 1.080 38.773 38.487 -1.323 0.000 1.447 56 N HN -0.266 nan 8.380 nan 0.000 0.507 57 K N 0.001 120.286 120.400 -0.191 0.000 2.589 57 K HA 0.222 4.541 4.320 -0.001 0.000 0.198 57 K C -0.212 176.313 176.600 -0.126 0.000 1.114 57 K CA -0.274 55.944 56.287 -0.114 0.000 1.070 57 K CB 0.533 32.988 32.500 -0.075 0.000 0.860 57 K HN 0.622 nan 8.250 nan 0.000 0.536 58 S N 1.211 116.825 115.700 -0.144 0.000 2.598 58 S HA 0.215 4.684 4.470 -0.001 0.000 0.256 58 S C -2.417 172.126 174.600 -0.095 0.000 1.350 58 S CA -0.982 57.158 58.200 -0.099 0.000 0.984 58 S CB 0.011 63.150 63.200 -0.101 0.000 0.930 58 S HN -0.132 nan 8.310 nan 0.000 0.577 59 P HA 0.281 nan 4.420 nan 0.000 0.268 59 P C 1.085 178.344 177.300 -0.068 0.000 1.205 59 P CA 1.086 64.144 63.100 -0.070 0.000 0.771 59 P CB 0.003 31.683 31.700 -0.033 0.000 0.858 60 G N 0.846 109.589 108.800 -0.095 0.000 2.189 60 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.267 60 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.267 60 G C -0.186 174.643 174.900 -0.119 0.000 0.975 60 G CA 0.179 45.255 45.100 -0.040 0.000 0.644 60 G HN 0.602 nan 8.290 nan 0.000 0.537 61 Y N 0.417 120.486 120.300 -0.384 0.000 2.328 61 Y HA 0.674 5.223 4.550 -0.001 0.000 0.337 61 Y C -0.630 174.904 175.900 -0.610 0.000 1.008 61 Y CA -1.548 56.363 58.100 -0.316 0.000 1.129 61 Y CB 0.901 39.226 38.460 -0.225 0.000 1.185 61 Y HN 0.131 nan 8.280 nan 0.000 0.476 62 Y N 3.985 123.939 120.300 -0.578 0.000 2.433 62 Y HA 0.292 4.841 4.550 -0.001 0.000 0.337 62 Y C -0.480 174.998 175.900 -0.702 0.000 1.026 62 Y CA -1.308 56.555 58.100 -0.395 0.000 1.037 62 Y CB 1.554 39.856 38.460 -0.264 0.000 1.245 62 Y HN 0.573 nan 8.280 nan 0.000 0.443 63 D N 1.025 121.156 120.400 -0.450 0.000 2.294 63 D HA 0.454 5.093 4.640 -0.001 0.000 0.250 63 D C 0.860 176.685 176.300 -0.791 0.000 1.058 63 D CA 0.783 54.348 54.000 -0.725 0.000 0.950 63 D CB 1.847 42.050 40.800 -0.995 0.000 1.158 63 D HN 0.897 nan 8.370 nan 0.000 0.453 64 G N 1.026 109.472 108.800 -0.590 0.000 2.176 64 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.232 64 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.232 64 G C 1.109 175.986 174.900 -0.039 0.000 0.986 64 G CA 0.227 45.267 45.100 -0.100 0.000 0.643 64 G HN 0.473 nan 8.290 nan 0.000 0.522 65 R N -1.044 119.343 120.500 -0.189 0.000 2.066 65 R HA 0.245 4.584 4.340 -0.001 0.000 0.224 65 R C 0.821 176.982 176.300 -0.231 0.000 1.122 65 R CA 0.585 56.506 56.100 -0.299 0.000 0.974 65 R CB -0.103 29.918 30.300 -0.465 0.000 0.871 65 R HN 0.353 nan 8.270 nan 0.000 0.435 66 Y N -0.402 119.874 120.300 -0.039 0.000 2.497 66 Y HA -0.047 4.503 4.550 -0.001 0.000 0.334 66 Y C 0.168 176.216 175.900 0.246 0.000 1.199 66 Y CA -0.188 57.936 58.100 0.039 0.000 1.425 66 Y CB 0.261 38.730 38.460 0.016 0.000 1.291 66 Y HN 0.012 nan 8.280 nan 0.000 0.562 67 W N 0.149 121.518 121.300 0.115 0.000 2.992 67 W HA 0.438 5.098 4.660 -0.001 0.000 0.342 67 W C -0.651 175.807 176.519 -0.103 0.000 1.176 67 W CA -1.345 55.977 57.345 -0.037 0.000 1.118 67 W CB 1.035 30.470 29.460 -0.043 0.000 1.457 67 W HN 0.179 nan 8.180 nan 0.000 0.573 68 T N 2.375 116.820 114.554 -0.181 0.000 2.869 68 T HA 0.288 4.638 4.350 -0.001 0.000 0.295 68 T C 0.136 174.819 174.700 -0.028 0.000 0.987 68 T CA -0.441 61.490 62.100 -0.281 0.000 1.109 68 T CB 0.455 68.888 68.868 -0.725 0.000 0.932 68 T HN 0.277 nan 8.240 nan 0.000 0.518 69 M N 4.005 123.673 119.600 0.113 0.000 2.228 69 M HA 0.183 4.662 4.480 -0.001 0.000 0.351 69 M C -0.473 176.085 176.300 0.430 0.000 1.233 69 M CA -0.227 55.221 55.300 0.248 0.000 1.129 69 M CB 0.519 33.209 32.600 0.150 0.000 1.604 69 M HN 0.700 nan 8.290 nan 0.000 0.457 70 W N 8.564 130.057 121.300 0.321 0.000 2.308 70 W HA 0.268 4.928 4.660 -0.001 0.000 0.311 70 W C -0.302 176.304 176.519 0.145 0.000 1.088 70 W CA -0.432 57.077 57.345 0.274 0.000 1.309 70 W CB 0.496 30.059 29.460 0.172 0.000 1.229 70 W HN 0.888 nan 8.180 nan 0.000 0.427 71 K N 1.198 121.321 120.400 -0.463 0.000 1.791 71 K HA -0.331 3.989 4.320 -0.001 0.000 0.140 71 K C -0.809 175.743 176.600 -0.080 0.000 1.312 71 K CA 1.169 57.243 56.287 -0.355 0.000 0.382 71 K CB -1.422 30.845 32.500 -0.389 0.000 0.635 71 K HN 0.391 nan 8.250 nan 0.000 0.838 72 L N 1.241 122.455 121.223 -0.015 0.000 2.283 72 L HA 0.489 4.829 4.340 -0.001 0.000 0.259 72 L C -2.352 174.533 176.870 0.026 0.000 1.027 72 L CA -1.945 52.918 54.840 0.038 0.000 0.828 72 L CB 1.392 43.498 42.059 0.077 0.000 1.380 72 L HN 0.403 nan 8.230 nan 0.000 0.425 73 P HA 0.110 nan 4.420 nan 0.000 0.267 73 P C -0.825 176.297 177.300 -0.298 0.000 1.205 73 P CA -0.167 62.813 63.100 -0.199 0.000 0.765 73 P CB 0.241 31.716 31.700 -0.374 0.000 0.828 74 M N 2.182 121.716 119.600 -0.111 0.000 2.725 74 M HA 0.310 4.789 4.480 -0.001 0.000 0.322 74 M C -0.982 175.323 176.300 0.007 0.000 1.393 74 M CA -0.231 55.067 55.300 -0.003 0.000 1.452 74 M CB -0.957 31.684 32.600 0.069 0.000 1.242 74 M HN -0.066 nan 8.290 nan 0.000 0.487 75 F N 1.741 121.753 119.950 0.104 0.000 2.539 75 F HA 0.395 4.922 4.527 -0.001 0.000 0.340 75 F C 1.796 177.640 175.800 0.074 0.000 1.185 75 F CA 1.703 59.758 58.000 0.091 0.000 1.333 75 F CB 0.222 39.260 39.000 0.063 0.000 1.152 75 F HN 0.886 nan 8.300 nan 0.000 0.602 76 G N 0.093 109.061 108.800 0.281 0.000 2.300 76 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.267 76 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.267 76 G C 0.575 175.545 174.900 0.118 0.000 0.980 76 G CA 0.336 45.535 45.100 0.165 0.000 0.635 76 G HN 1.044 nan 8.290 nan 0.000 0.552 77 C N 1.266 120.636 119.300 0.117 0.000 2.703 77 C HA 0.649 5.109 4.460 -0.001 0.000 0.411 77 C C 1.799 176.832 174.990 0.072 0.000 1.290 77 C CA 1.405 60.475 59.018 0.088 0.000 2.054 77 C CB 0.643 28.436 27.740 0.087 0.000 2.732 77 C HN 1.000 nan 8.230 nan 0.000 0.650 78 T N -0.385 114.203 114.554 0.057 0.000 3.253 78 T HA 0.178 4.527 4.350 -0.001 0.000 0.299 78 T C -0.523 174.201 174.700 0.039 0.000 0.927 78 T CA 0.008 62.133 62.100 0.042 0.000 0.926 78 T CB -0.368 68.519 68.868 0.031 0.000 1.183 78 T HN 0.751 nan 8.240 nan 0.000 0.557 79 D N 1.748 122.176 120.400 0.047 0.000 2.479 79 D HA 0.676 5.316 4.640 -0.001 0.000 0.218 79 D C 1.521 177.852 176.300 0.052 0.000 1.131 79 D CA -0.055 53.971 54.000 0.044 0.000 0.916 79 D CB 0.837 41.661 40.800 0.041 0.000 1.022 79 D HN 0.203 nan 8.370 nan 0.000 0.515 80 A N 2.671 125.521 122.820 0.049 0.000 1.954 80 A HA -0.305 4.015 4.320 -0.001 0.000 0.222 80 A C 2.107 179.728 177.584 0.062 0.000 1.199 80 A CA 2.590 54.663 52.037 0.061 0.000 0.657 80 A CB -1.070 17.962 19.000 0.053 0.000 0.823 80 A HN 0.620 nan 8.150 nan 0.000 0.463 81 T N -0.448 114.135 114.554 0.049 0.000 2.788 81 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 81 T C 1.993 176.721 174.700 0.047 0.000 1.044 81 T CA 1.510 63.636 62.100 0.044 0.000 1.139 81 T CB -0.492 68.396 68.868 0.033 0.000 0.867 81 T HN 0.792 nan 8.240 nan 0.000 0.454 82 Q N 1.914 121.745 119.800 0.051 0.000 2.084 82 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 82 Q C 2.512 178.552 176.000 0.066 0.000 0.978 82 Q CA 2.053 57.890 55.803 0.057 0.000 0.844 82 Q CB -0.763 28.009 28.738 0.058 0.000 0.898 82 Q HN 0.552 nan 8.270 nan 0.000 0.426 83 V N 0.048 120.007 119.914 0.075 0.000 2.407 83 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 83 V C 2.349 178.481 176.094 0.063 0.000 1.055 83 V CA 1.681 64.031 62.300 0.083 0.000 1.049 83 V CB -0.702 31.179 31.823 0.096 0.000 0.662 83 V HN 0.440 nan 8.190 nan 0.000 0.455 84 L N 0.210 121.470 121.223 0.062 0.000 2.046 84 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 84 L C 2.823 179.702 176.870 0.015 0.000 1.077 84 L CA 1.877 56.747 54.840 0.050 0.000 0.747 84 L CB -0.769 41.323 42.059 0.055 0.000 0.896 84 L HN 0.485 nan 8.230 nan 0.000 0.432 85 A N -0.215 122.618 122.820 0.023 0.000 1.859 85 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 85 A C 2.072 179.644 177.584 -0.019 0.000 1.209 85 A CA 2.122 54.165 52.037 0.011 0.000 0.639 85 A CB -0.788 18.232 19.000 0.032 0.000 0.835 85 A HN 0.489 nan 8.150 nan 0.000 0.450 86 E N -0.314 119.892 120.200 0.009 0.000 2.086 86 E HA -0.199 4.151 4.350 -0.001 0.000 0.205 86 E C 2.225 178.690 176.600 -0.225 0.000 1.027 86 E CA 1.555 57.947 56.400 -0.014 0.000 0.830 86 E CB -0.994 28.759 29.700 0.088 0.000 0.751 86 E HN 0.412 nan 8.360 nan 0.000 0.456 87 V N 0.907 120.724 119.914 -0.161 0.000 2.250 87 V HA -0.308 3.812 4.120 -0.001 0.000 0.250 87 V C 2.446 178.357 176.094 -0.306 0.000 1.060 87 V CA 2.284 64.447 62.300 -0.228 0.000 1.030 87 V CB -1.374 30.402 31.823 -0.079 0.000 0.643 87 V HN 0.390 nan 8.190 nan 0.000 0.445 88 G N -0.308 108.381 108.800 -0.184 0.000 2.446 88 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.217 88 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.217 88 G C 1.458 176.219 174.900 -0.231 0.000 1.168 88 G CA 1.175 46.174 45.100 -0.168 0.000 0.771 88 G HN 0.587 nan 8.290 nan 0.000 0.551 89 E N 1.147 121.227 120.200 -0.201 0.000 2.070 89 E HA -0.107 4.242 4.350 -0.001 0.000 0.197 89 E C 2.574 178.948 176.600 -0.377 0.000 1.004 89 E CA 1.984 58.278 56.400 -0.175 0.000 0.805 89 E CB -0.652 29.034 29.700 -0.024 0.000 0.744 89 E HN 0.331 nan 8.360 nan 0.000 0.451 90 A N 1.008 123.377 122.820 -0.753 0.000 1.968 90 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 90 A C 1.967 179.139 177.584 -0.687 0.000 1.169 90 A CA 1.589 52.968 52.037 -1.097 0.000 0.638 90 A CB -0.553 17.434 19.000 -1.687 0.000 0.812 90 A HN 0.404 nan 8.150 nan 0.000 0.446 91 K N 0.412 120.421 120.400 -0.652 0.000 2.280 91 K HA -0.094 4.226 4.320 -0.001 0.000 0.202 91 K C 0.912 177.286 176.600 -0.376 0.000 1.047 91 K CA 0.906 56.779 56.287 -0.690 0.000 0.942 91 K CB -0.341 31.562 32.500 -0.995 0.000 0.739 91 K HN 0.350 nan 8.250 nan 0.000 0.457 92 K N 1.011 121.218 120.400 -0.323 0.000 2.349 92 K HA 0.163 4.482 4.320 -0.001 0.000 0.288 92 K C 0.187 176.630 176.600 -0.261 0.000 1.058 92 K CA 0.858 57.014 56.287 -0.218 0.000 0.953 92 K CB 0.793 33.197 32.500 -0.160 0.000 0.997 92 K HN 0.246 nan 8.250 nan 0.000 0.477 93 A N 4.428 127.080 122.820 -0.280 0.000 1.805 93 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 93 A C -0.586 176.572 177.584 -0.709 0.000 0.600 93 A CA 0.683 52.430 52.037 -0.483 0.000 1.202 93 A CB -1.754 16.999 19.000 -0.411 0.000 1.414 93 A HN 0.718 nan 8.150 nan 0.000 0.709 94 Y N -0.454 119.711 120.300 -0.225 0.000 2.511 94 Y HA 0.441 4.991 4.550 -0.001 0.000 0.356 94 Y C -2.075 173.723 175.900 -0.170 0.000 1.002 94 Y CA -1.198 56.811 58.100 -0.152 0.000 1.127 94 Y CB 0.846 39.234 38.460 -0.120 0.000 1.137 94 Y HN 0.206 nan 8.280 nan 0.000 0.652 95 P HA -0.194 nan 4.420 nan 0.000 0.218 95 P C 0.871 178.238 177.300 0.112 0.000 1.148 95 P CA 1.562 64.669 63.100 0.011 0.000 0.822 95 P CB 0.334 32.029 31.700 -0.009 0.000 0.784 96 Q N -1.234 118.614 119.800 0.080 0.000 2.320 96 Q HA 0.325 4.664 4.340 -0.001 0.000 0.201 96 Q C 0.621 176.618 176.000 -0.005 0.000 0.910 96 Q CA -0.186 55.631 55.803 0.024 0.000 0.946 96 Q CB -0.977 27.777 28.738 0.028 0.000 1.062 96 Q HN 0.052 nan 8.270 nan 0.000 0.503 97 A N 0.279 123.162 122.820 0.104 0.000 2.332 97 A HA 0.412 4.732 4.320 -0.001 0.000 0.258 97 A C -0.720 176.909 177.584 0.074 0.000 1.087 97 A CA -0.503 51.608 52.037 0.123 0.000 0.802 97 A CB 0.374 19.507 19.000 0.222 0.000 1.042 97 A HN 0.435 nan 8.150 nan 0.000 0.489 98 W N 0.999 122.250 121.300 -0.080 0.000 2.417 98 W HA 0.556 5.216 4.660 -0.001 0.000 0.317 98 W C -0.809 175.749 176.519 0.065 0.000 1.121 98 W CA -0.078 57.238 57.345 -0.048 0.000 1.208 98 W CB 1.388 30.756 29.460 -0.154 0.000 1.253 98 W HN 0.412 nan 8.180 nan 0.000 0.533 99 I N 3.775 124.625 120.570 0.465 0.000 2.608 99 I HA 0.516 4.686 4.170 -0.001 0.000 0.295 99 I C 0.026 176.368 176.117 0.376 0.000 1.049 99 I CA -1.065 60.439 61.300 0.339 0.000 1.063 99 I CB 2.564 40.618 38.000 0.091 0.000 1.248 99 I HN 0.241 nan 8.210 nan 0.000 0.424 100 R N 6.104 126.810 120.500 0.344 0.000 2.808 100 R HA 0.686 5.026 4.340 -0.001 0.000 0.272 100 R C -2.128 174.145 176.300 -0.044 0.000 0.995 100 R CA -0.631 55.559 56.100 0.150 0.000 0.917 100 R CB 2.396 32.861 30.300 0.275 0.000 1.217 100 R HN 0.651 nan 8.270 nan 0.000 0.471 101 I N 5.267 125.632 120.570 -0.342 0.000 2.433 101 I HA 0.414 4.584 4.170 -0.001 0.000 0.292 101 I C 0.154 175.953 176.117 -0.529 0.000 1.001 101 I CA -1.038 59.989 61.300 -0.454 0.000 1.119 101 I CB 1.845 39.457 38.000 -0.647 0.000 1.289 101 I HN 0.580 nan 8.210 nan 0.000 0.438 102 I N 1.991 122.355 120.570 -0.342 0.000 3.002 102 I HA 0.905 5.074 4.170 -0.001 0.000 0.310 102 I C -0.502 175.381 176.117 -0.389 0.000 1.087 102 I CA -0.815 60.252 61.300 -0.388 0.000 1.017 102 I CB 2.464 40.193 38.000 -0.451 0.000 1.226 102 I HN 0.556 nan 8.210 nan 0.000 0.443 103 G N 2.950 111.502 108.800 -0.414 0.000 2.702 103 G HA2 0.616 4.575 3.960 -0.001 0.000 0.295 103 G HA3 0.616 4.575 3.960 -0.001 0.000 0.295 103 G C -1.418 173.199 174.900 -0.472 0.000 1.446 103 G CA -0.343 44.583 45.100 -0.291 0.000 0.983 103 G HN 0.403 nan 8.290 nan 0.000 0.520 104 F N 1.820 121.756 119.950 -0.023 0.000 2.472 104 F HA 0.220 4.746 4.527 -0.001 0.000 0.364 104 F C 0.713 176.502 175.800 -0.018 0.000 1.090 104 F CA -1.025 56.944 58.000 -0.052 0.000 1.188 104 F CB 1.520 40.520 39.000 -0.001 0.000 1.105 104 F HN 0.328 nan 8.300 nan 0.000 0.536 105 D N 3.504 123.926 120.400 0.037 0.000 2.483 105 D HA 0.002 4.642 4.640 -0.001 0.000 0.220 105 D C 1.033 177.434 176.300 0.168 0.000 1.173 105 D CA -0.259 53.791 54.000 0.083 0.000 0.964 105 D CB -0.204 40.568 40.800 -0.047 0.000 1.046 105 D HN 0.582 nan 8.370 nan 0.000 0.517 106 N N 1.878 120.706 118.700 0.215 0.000 2.588 106 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 106 N C 1.095 176.669 175.510 0.108 0.000 1.094 106 N CA 0.767 53.910 53.050 0.156 0.000 0.921 106 N CB 0.058 38.649 38.487 0.174 0.000 0.959 106 N HN 0.199 nan 8.380 nan 0.000 0.448 107 V N -0.540 119.439 119.914 0.108 0.000 2.725 107 V HA 0.089 4.208 4.120 -0.001 0.000 0.247 107 V C 2.119 178.250 176.094 0.061 0.000 1.058 107 V CA 1.146 63.494 62.300 0.081 0.000 1.080 107 V CB -0.386 31.489 31.823 0.087 0.000 0.713 107 V HN 0.298 nan 8.190 nan 0.000 0.465 108 R N -0.992 119.545 120.500 0.062 0.000 2.404 108 R HA 0.243 4.583 4.340 -0.001 0.000 0.237 108 R C 0.323 176.644 176.300 0.035 0.000 0.907 108 R CA -0.087 56.037 56.100 0.040 0.000 1.063 108 R CB 0.335 30.652 30.300 0.028 0.000 1.134 108 R HN 0.382 nan 8.270 nan 0.000 0.529 109 Q N 0.670 120.502 119.800 0.053 0.000 2.463 109 Q HA -0.136 4.203 4.340 -0.001 0.000 0.299 109 Q C -1.025 175.009 176.000 0.057 0.000 1.353 109 Q CA 0.787 56.627 55.803 0.062 0.000 0.828 109 Q CB -1.126 27.636 28.738 0.039 0.000 1.157 109 Q HN 0.264 nan 8.270 nan 0.000 0.436 110 V N -2.816 117.118 119.914 0.033 0.000 2.962 110 V HA 0.551 4.670 4.120 -0.001 0.000 0.313 110 V C -0.398 175.656 176.094 -0.068 0.000 1.099 110 V CA -1.033 61.255 62.300 -0.020 0.000 0.971 110 V CB 2.208 33.990 31.823 -0.069 0.000 1.028 110 V HN 0.230 nan 8.190 nan 0.000 0.430 111 Q N 1.991 121.731 119.800 -0.099 0.000 2.307 111 Q HA 0.321 4.660 4.340 -0.001 0.000 0.259 111 Q C 0.387 176.192 176.000 -0.326 0.000 0.998 111 Q CA -0.284 55.368 55.803 -0.250 0.000 0.923 111 Q CB 1.355 29.928 28.738 -0.275 0.000 1.196 111 Q HN 0.928 nan 8.270 nan 0.000 0.416 112 C N 3.418 122.385 119.300 -0.555 0.000 2.514 112 C HA 0.265 4.725 4.460 -0.001 0.000 0.271 112 C C 0.799 175.452 174.990 -0.561 0.000 1.399 112 C CA 0.141 58.680 59.018 -0.799 0.000 1.765 112 C CB -0.566 26.089 27.740 -1.809 0.000 1.893 112 C HN 0.768 nan 8.230 nan 0.000 0.531 113 I N -1.128 119.232 120.570 -0.351 0.000 2.947 113 I HA 0.477 4.647 4.170 -0.001 0.000 0.301 113 I C -1.348 174.711 176.117 -0.096 0.000 1.453 113 I CA 0.142 61.400 61.300 -0.071 0.000 0.984 113 I CB 1.873 40.001 38.000 0.212 0.000 1.333 113 I HN -0.071 nan 8.210 nan 0.000 0.475 114 S N 5.413 121.116 115.700 0.007 0.000 2.570 114 S HA 0.759 5.228 4.470 -0.001 0.000 0.286 114 S C -1.798 172.796 174.600 -0.010 0.000 1.143 114 S CA -0.510 57.592 58.200 -0.164 0.000 0.921 114 S CB 0.922 64.005 63.200 -0.195 0.000 1.108 114 S HN 0.858 nan 8.310 nan 0.000 0.456 115 F N 2.371 122.333 119.950 0.020 0.000 2.635 115 F HA 0.613 5.139 4.527 -0.001 0.000 0.314 115 F C -1.002 174.847 175.800 0.081 0.000 1.119 115 F CA -1.269 56.764 58.000 0.055 0.000 1.000 115 F CB 0.630 39.664 39.000 0.057 0.000 1.278 115 F HN 0.578 nan 8.300 nan 0.000 0.446 116 I N 3.021 123.721 120.570 0.216 0.000 2.556 116 I HA 0.451 4.620 4.170 -0.001 0.000 0.284 116 I C 0.787 177.049 176.117 0.241 0.000 1.114 116 I CA 0.021 61.426 61.300 0.175 0.000 1.418 116 I CB 1.690 39.787 38.000 0.160 0.000 1.394 116 I HN 0.987 nan 8.210 nan 0.000 0.552 117 A N 7.112 130.055 122.820 0.205 0.000 2.303 117 A HA 0.122 4.442 4.320 -0.001 0.000 0.217 117 A C -0.165 177.574 177.584 0.260 0.000 1.205 117 A CA 0.193 52.372 52.037 0.236 0.000 0.875 117 A CB 0.076 19.172 19.000 0.161 0.000 0.910 117 A HN 0.753 nan 8.150 nan 0.000 0.501 118 Y N -0.181 120.143 120.300 0.040 0.000 2.194 118 Y HA 0.325 4.874 4.550 -0.001 0.000 0.314 118 Y C -1.384 174.463 175.900 -0.089 0.000 1.323 118 Y CA -1.229 56.852 58.100 -0.031 0.000 1.357 118 Y CB 0.205 38.637 38.460 -0.048 0.000 1.300 118 Y HN 0.110 nan 8.280 nan 0.000 0.396 119 K N 7.298 127.329 120.400 -0.615 0.000 2.095 119 K HA 0.621 4.940 4.320 -0.001 0.000 0.252 119 K C -2.751 173.221 176.600 -1.046 0.000 0.977 119 K CA -1.902 53.963 56.287 -0.703 0.000 0.900 119 K CB 1.553 33.784 32.500 -0.448 0.000 1.060 119 K HN 0.330 nan 8.250 nan 0.000 0.449 120 P HA 0.065 nan 4.420 nan 0.000 0.293 120 P C -0.745 176.343 177.300 -0.354 0.000 1.304 120 P CA -0.446 62.298 63.100 -0.593 0.000 0.767 120 P CB 0.449 31.808 31.700 -0.567 0.000 1.247 121 E N -0.465 119.610 120.200 -0.209 0.000 2.493 121 E HA 0.222 4.571 4.350 -0.001 0.000 0.255 121 E C 0.642 177.175 176.600 -0.111 0.000 0.999 121 E CA 0.844 57.164 56.400 -0.133 0.000 0.934 121 E CB -0.622 29.025 29.700 -0.089 0.000 0.940 121 E HN 0.805 nan 8.360 nan 0.000 0.473 122 G N 3.377 112.085 108.800 -0.153 0.000 2.303 122 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.260 122 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.260 122 G C -0.835 173.715 174.900 -0.584 0.000 1.106 122 G CA -0.047 44.885 45.100 -0.281 0.000 0.900 122 G HN 0.495 nan 8.290 nan 0.000 0.495 123 Y N 0.000 120.307 120.300 0.011 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 123 Y CA 0.000 58.191 58.100 0.151 0.000 1.940 123 Y CB 0.000 38.655 38.460 0.326 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758