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 3f09_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAMIHGIGV DLIEIDRIQA LYSKQPKLVE RILTKNEQHK FNNFTHEQRK DATA SEQUENCE IEFLAGRFAT KEAFSKALGT GLGKHVAFND IDCYNDELGK PKIDYEGFIV DATA SEQUENCE HVSISHTEHY AMSQVVLEKS AF 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.601 174.600 0.002 0.000 1.055 -2 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 -2 S CB 0.000 63.084 63.200 -0.193 0.000 0.593 -1 N N 2.131 120.859 118.700 0.047 0.000 2.376 -1 N HA 0.191 4.932 4.740 0.001 0.000 0.177 -1 N C 0.789 176.346 175.510 0.078 0.000 1.024 -1 N CA 0.633 53.737 53.050 0.090 0.000 0.893 -1 N CB -0.652 37.874 38.487 0.065 0.000 0.980 -1 N HN 0.846 nan 8.380 nan 0.000 0.439 0 A N 0.854 123.702 122.820 0.047 0.000 2.520 0 A HA 0.164 4.485 4.320 0.001 0.000 0.235 0 A C 1.362 178.992 177.584 0.076 0.000 1.065 0 A CA 0.002 52.065 52.037 0.043 0.000 0.764 0 A CB 0.178 19.185 19.000 0.012 0.000 1.002 0 A HN 0.204 nan 8.150 nan 0.000 0.502 1 M N 1.090 120.735 119.600 0.074 0.000 2.435 1 M HA 0.161 4.641 4.480 0.001 0.000 0.265 1 M C 0.253 176.622 176.300 0.114 0.000 1.104 1 M CA 1.197 56.556 55.300 0.098 0.000 1.140 1 M CB -0.588 32.059 32.600 0.078 0.000 1.372 1 M HN 0.573 nan 8.290 nan 0.000 0.456 2 I N 0.439 121.056 120.570 0.079 0.000 2.336 2 I HA 0.051 4.222 4.170 0.001 0.000 0.292 2 I C 1.628 177.783 176.117 0.063 0.000 0.991 2 I CA -0.250 61.092 61.300 0.070 0.000 1.227 2 I CB 1.530 39.543 38.000 0.022 0.000 1.366 2 I HN 0.201 nan 8.210 nan 0.000 0.466 3 H N 5.841 124.901 119.070 -0.018 0.000 2.372 3 H HA 0.149 4.705 4.556 0.000 0.000 0.301 3 H C 0.472 175.729 175.328 -0.119 0.000 1.065 3 H CA 1.192 57.216 56.048 -0.040 0.000 1.364 3 H CB 0.858 30.588 29.762 -0.054 0.000 1.406 3 H HN 0.714 nan 8.280 nan 0.000 0.521 4 G N 0.096 108.824 108.800 -0.120 0.000 2.451 4 G HA2 0.396 4.356 3.960 0.001 0.000 0.292 4 G HA3 0.396 4.356 3.960 0.001 0.000 0.292 4 G C -1.415 173.403 174.900 -0.138 0.000 1.427 4 G CA -0.213 44.785 45.100 -0.171 0.000 0.792 4 G HN 0.366 nan 8.290 nan 0.000 0.498 5 I N -2.176 118.316 120.570 -0.129 0.000 2.828 5 I HA 0.980 5.150 4.170 0.001 0.000 0.302 5 I C -0.040 176.009 176.117 -0.114 0.000 1.101 5 I CA -1.244 59.991 61.300 -0.109 0.000 1.031 5 I CB 2.485 40.438 38.000 -0.078 0.000 1.231 5 I HN 1.034 nan 8.210 nan 0.000 0.427 6 G N 2.740 111.479 108.800 -0.103 0.000 2.659 6 G HA2 0.642 4.602 3.960 0.001 0.000 0.296 6 G HA3 0.642 4.602 3.960 0.001 0.000 0.296 6 G C -2.069 172.790 174.900 -0.069 0.000 1.369 6 G CA -0.790 44.255 45.100 -0.092 0.000 0.937 6 G HN 0.713 nan 8.290 nan 0.000 0.485 7 V N 0.335 120.213 119.914 -0.059 0.000 2.971 7 V HA 0.817 4.938 4.120 0.001 0.000 0.309 7 V C -1.912 174.157 176.094 -0.042 0.000 1.130 7 V CA -0.711 61.559 62.300 -0.051 0.000 0.964 7 V CB 2.588 34.383 31.823 -0.047 0.000 1.029 7 V HN 0.912 nan 8.190 nan 0.000 0.427 8 D N 3.106 123.483 120.400 -0.037 0.000 2.947 8 D HA 0.580 5.220 4.640 0.001 0.000 0.224 8 D C -1.879 174.427 176.300 0.009 0.000 1.230 8 D CA -0.282 53.711 54.000 -0.012 0.000 0.871 8 D CB 2.115 42.899 40.800 -0.027 0.000 1.671 8 D HN 0.566 nan 8.370 nan 0.000 0.507 9 L N 4.394 125.642 121.223 0.042 0.000 2.341 9 L HA 0.749 5.089 4.340 0.001 0.000 0.278 9 L C -1.537 175.426 176.870 0.155 0.000 1.005 9 L CA -0.607 54.276 54.840 0.073 0.000 0.818 9 L CB 1.398 43.469 42.059 0.019 0.000 1.259 9 L HN 0.599 nan 8.230 nan 0.000 0.418 10 I N 2.819 123.518 120.570 0.216 0.000 2.769 10 I HA 0.405 4.575 4.170 0.001 0.000 0.298 10 I C -0.824 175.428 176.117 0.225 0.000 1.128 10 I CA -0.534 60.898 61.300 0.221 0.000 1.031 10 I CB 2.195 40.317 38.000 0.203 0.000 1.235 10 I HN 0.677 nan 8.210 nan 0.000 0.423 11 E N 6.839 127.104 120.200 0.109 0.000 2.223 11 E HA 0.164 4.514 4.350 0.001 0.000 0.282 11 E C 0.760 177.300 176.600 -0.100 0.000 1.046 11 E CA -0.490 55.824 56.400 -0.142 0.000 0.857 11 E CB 1.331 30.962 29.700 -0.114 0.000 1.055 11 E HN 0.476 nan 8.360 nan 0.000 0.409 12 I N 3.477 123.969 120.570 -0.130 0.000 2.194 12 I HA -0.283 3.887 4.170 0.001 0.000 0.246 12 I C 2.012 178.103 176.117 -0.044 0.000 1.093 12 I CA 1.537 62.805 61.300 -0.054 0.000 1.355 12 I CB -1.007 36.963 38.000 -0.049 0.000 1.046 12 I HN 0.670 nan 8.210 nan 0.000 0.413 13 D N 0.742 121.107 120.400 -0.057 0.000 2.263 13 D HA -0.226 4.414 4.640 0.001 0.000 0.208 13 D C 2.081 178.367 176.300 -0.024 0.000 0.971 13 D CA 1.189 55.172 54.000 -0.028 0.000 0.867 13 D CB -0.485 40.298 40.800 -0.027 0.000 0.929 13 D HN 0.335 nan 8.370 nan 0.000 0.492 14 R N -0.397 120.080 120.500 -0.038 0.000 2.100 14 R HA 0.111 4.451 4.340 0.001 0.000 0.220 14 R C 2.299 178.570 176.300 -0.048 0.000 1.091 14 R CA 0.364 56.441 56.100 -0.038 0.000 0.986 14 R CB 0.054 30.329 30.300 -0.041 0.000 0.888 14 R HN 0.207 nan 8.270 nan 0.000 0.444 15 I N 0.921 121.458 120.570 -0.055 0.000 2.252 15 I HA -0.225 3.946 4.170 0.001 0.000 0.245 15 I C 2.408 178.543 176.117 0.031 0.000 1.102 15 I CA 1.331 62.600 61.300 -0.052 0.000 1.385 15 I CB -0.823 37.146 38.000 -0.053 0.000 1.064 15 I HN 0.166 nan 8.210 nan 0.000 0.414 16 Q N 1.648 121.470 119.800 0.036 0.000 2.050 16 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 16 Q C 2.265 178.320 176.000 0.092 0.000 0.980 16 Q CA 2.435 58.291 55.803 0.087 0.000 0.840 16 Q CB -0.357 28.409 28.738 0.048 0.000 0.898 16 Q HN 0.413 nan 8.270 nan 0.000 0.424 17 A N 0.209 123.052 122.820 0.038 0.000 1.908 17 A HA -0.166 4.154 4.320 0.001 0.000 0.218 17 A C 2.049 179.645 177.584 0.020 0.000 1.181 17 A CA 1.642 53.691 52.037 0.020 0.000 0.627 17 A CB -0.928 18.073 19.000 0.001 0.000 0.818 17 A HN 0.479 nan 8.150 nan 0.000 0.445 18 L N -1.881 119.357 121.223 0.025 0.000 2.005 18 L HA -0.099 4.241 4.340 0.001 0.000 0.207 18 L C 2.327 179.232 176.870 0.058 0.000 1.072 18 L CA 2.303 57.155 54.840 0.020 0.000 0.744 18 L CB -0.998 41.057 42.059 -0.005 0.000 0.895 18 L HN 0.521 nan 8.230 nan 0.000 0.433 19 Y N -0.184 120.105 120.300 -0.017 0.000 2.241 19 Y HA -0.287 4.263 4.550 0.001 0.000 0.286 19 Y C 2.529 178.439 175.900 0.016 0.000 1.166 19 Y CA 1.874 59.980 58.100 0.009 0.000 1.203 19 Y CB -0.517 37.971 38.460 0.047 0.000 0.977 19 Y HN 0.273 nan 8.280 nan 0.000 0.529 20 S N -0.406 115.247 115.700 -0.079 0.000 2.387 20 S HA -0.133 4.337 4.470 0.001 0.000 0.226 20 S C 1.956 176.477 174.600 -0.132 0.000 1.026 20 S CA 1.320 59.431 58.200 -0.148 0.000 0.972 20 S CB -0.192 62.983 63.200 -0.043 0.000 0.814 20 S HN 0.435 nan 8.310 nan 0.000 0.477 21 K N 0.982 121.336 120.400 -0.077 0.000 2.167 21 K HA 0.008 4.328 4.320 0.001 0.000 0.203 21 K C 0.329 176.889 176.600 -0.067 0.000 1.052 21 K CA 0.647 56.900 56.287 -0.058 0.000 0.956 21 K CB 0.220 32.702 32.500 -0.031 0.000 0.735 21 K HN 0.453 nan 8.250 nan 0.000 0.451 22 Q N -1.218 118.537 119.800 -0.075 0.000 3.021 22 Q HA 0.254 4.595 4.340 0.001 0.000 0.234 22 Q C -2.643 173.307 176.000 -0.083 0.000 0.930 22 Q CA -1.880 53.885 55.803 -0.064 0.000 0.714 22 Q CB 1.798 30.523 28.738 -0.023 0.000 1.325 22 Q HN -0.135 nan 8.270 nan 0.000 0.473 23 P HA -0.202 nan 4.420 nan 0.000 0.218 23 P C 0.636 177.958 177.300 0.036 0.000 1.146 23 P CA 1.118 64.089 63.100 -0.216 0.000 0.813 23 P CB 0.239 31.805 31.700 -0.223 0.000 0.778 24 K N -0.811 119.599 120.400 0.017 0.000 2.616 24 K HA -0.013 4.308 4.320 0.001 0.000 0.192 24 K C 1.635 178.265 176.600 0.049 0.000 1.031 24 K CA 0.141 56.451 56.287 0.037 0.000 1.004 24 K CB -0.948 31.565 32.500 0.021 0.000 0.810 24 K HN 0.190 nan 8.250 nan 0.000 0.497 25 L N 0.710 121.978 121.223 0.076 0.000 1.989 25 L HA -0.189 4.151 4.340 0.001 0.000 0.211 25 L C 1.917 178.817 176.870 0.051 0.000 1.071 25 L CA 1.552 56.441 54.840 0.081 0.000 0.749 25 L CB -0.839 41.300 42.059 0.132 0.000 0.890 25 L HN -0.094 nan 8.230 nan 0.000 0.431 26 V N 0.288 120.220 119.914 0.029 0.000 2.227 26 V HA -0.423 3.697 4.120 0.001 0.000 0.249 26 V C 2.539 178.589 176.094 -0.073 0.000 1.046 26 V CA 2.346 64.541 62.300 -0.174 0.000 1.015 26 V CB -1.006 30.616 31.823 -0.335 0.000 0.648 26 V HN 0.503 nan 8.190 nan 0.000 0.460 27 E N -0.272 119.914 120.200 -0.025 0.000 2.324 27 E HA -0.262 4.088 4.350 0.001 0.000 0.205 27 E C 2.185 178.809 176.600 0.041 0.000 1.031 27 E CA 1.542 57.952 56.400 0.016 0.000 0.836 27 E CB -0.345 29.373 29.700 0.030 0.000 0.742 27 E HN 0.586 nan 8.360 nan 0.000 0.491 28 R N -0.684 119.847 120.500 0.051 0.000 2.200 28 R HA 0.169 4.509 4.340 0.001 0.000 0.208 28 R C 1.855 178.241 176.300 0.143 0.000 1.033 28 R CA 0.803 56.951 56.100 0.080 0.000 1.000 28 R CB 0.157 30.501 30.300 0.073 0.000 0.906 28 R HN 0.222 nan 8.270 nan 0.000 0.462 29 I N 0.086 120.753 120.570 0.163 0.000 3.445 29 I HA 0.059 4.229 4.170 0.001 0.000 0.288 29 I C 0.501 176.709 176.117 0.152 0.000 1.198 29 I CA 0.161 61.611 61.300 0.250 0.000 1.417 29 I CB 0.419 38.568 38.000 0.248 0.000 1.205 29 I HN -0.066 nan 8.210 nan 0.000 0.448 30 L N 1.208 122.481 121.223 0.083 0.000 2.343 30 L HA 0.325 4.665 4.340 0.001 0.000 0.275 30 L C 0.616 177.539 176.870 0.089 0.000 1.056 30 L CA -0.635 54.251 54.840 0.077 0.000 0.804 30 L CB 1.406 43.509 42.059 0.073 0.000 1.203 30 L HN 0.191 nan 8.230 nan 0.000 0.440 31 T N -1.633 112.979 114.554 0.098 0.000 2.726 31 T HA 0.123 4.473 4.350 0.001 0.000 0.294 31 T C 1.003 175.762 174.700 0.098 0.000 1.013 31 T CA -0.476 61.679 62.100 0.091 0.000 0.996 31 T CB 0.956 69.876 68.868 0.086 0.000 1.016 31 T HN 0.561 nan 8.240 nan 0.000 0.529 32 K N 0.535 120.983 120.400 0.079 0.000 2.063 32 K HA -0.146 4.174 4.320 0.001 0.000 0.208 32 K C 2.309 178.973 176.600 0.105 0.000 1.048 32 K CA 1.597 57.932 56.287 0.079 0.000 0.928 32 K CB -0.278 32.251 32.500 0.049 0.000 0.713 32 K HN 0.486 nan 8.250 nan 0.000 0.442 33 N N 1.173 119.930 118.700 0.095 0.000 2.120 33 N HA -0.153 4.587 4.740 0.001 0.000 0.188 33 N C 1.542 177.168 175.510 0.193 0.000 1.024 33 N CA 1.266 54.384 53.050 0.114 0.000 0.852 33 N CB -0.119 38.419 38.487 0.085 0.000 1.003 33 N HN 0.323 nan 8.380 nan 0.000 0.424 34 E N 0.722 121.056 120.200 0.223 0.000 2.106 34 E HA -0.127 4.224 4.350 0.001 0.000 0.192 34 E C 1.941 178.747 176.600 0.343 0.000 0.984 34 E CA 0.691 57.303 56.400 0.353 0.000 0.806 34 E CB -0.035 29.873 29.700 0.346 0.000 0.750 34 E HN 0.457 nan 8.360 nan 0.000 0.458 35 Q N -0.282 119.661 119.800 0.238 0.000 2.084 35 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 35 Q C 2.082 178.211 176.000 0.215 0.000 0.978 35 Q CA 1.627 57.557 55.803 0.212 0.000 0.844 35 Q CB -0.259 28.560 28.738 0.136 0.000 0.898 35 Q HN 0.375 nan 8.270 nan 0.000 0.426 36 H N 1.128 120.244 119.070 0.077 0.000 2.319 36 H HA -0.114 4.442 4.556 0.000 0.000 0.297 36 H C 1.804 177.092 175.328 -0.066 0.000 1.097 36 H CA 1.950 58.006 56.048 0.014 0.000 1.285 36 H CB 0.211 29.971 29.762 -0.003 0.000 1.368 36 H HN 0.036 nan 8.280 nan 0.000 0.495 37 K N -0.715 119.631 120.400 -0.089 0.000 2.009 37 K HA -0.187 4.133 4.320 0.001 0.000 0.210 37 K C 2.206 178.457 176.600 -0.582 0.000 1.049 37 K CA 1.591 57.618 56.287 -0.433 0.000 0.929 37 K CB -0.508 31.741 32.500 -0.418 0.000 0.714 37 K HN 0.247 nan 8.250 nan 0.000 0.440 38 F N 2.843 122.566 119.950 -0.378 0.000 2.091 38 F HA -0.265 4.262 4.527 0.001 0.000 0.299 38 F C 1.683 177.458 175.800 -0.042 0.000 1.103 38 F CA 1.612 59.566 58.000 -0.076 0.000 1.228 38 F CB -0.151 38.922 39.000 0.121 0.000 0.984 38 F HN 0.067 nan 8.300 nan 0.000 0.477 39 N N 0.423 119.173 118.700 0.082 0.000 2.512 39 N HA -0.118 4.622 4.740 0.001 0.000 0.183 39 N C 1.034 176.426 175.510 -0.196 0.000 1.073 39 N CA 0.670 53.709 53.050 -0.018 0.000 0.911 39 N CB -0.518 38.005 38.487 0.060 0.000 0.964 39 N HN 0.392 nan 8.380 nan 0.000 0.447 40 N N 0.109 118.588 118.700 -0.368 0.000 2.424 40 N HA 0.037 4.778 4.740 0.001 0.000 0.178 40 N C -0.291 174.984 175.510 -0.392 0.000 1.060 40 N CA -0.009 52.784 53.050 -0.429 0.000 0.901 40 N CB 0.018 38.160 38.487 -0.574 0.000 0.979 40 N HN 0.057 nan 8.380 nan 0.000 0.451 41 F N 1.171 120.946 119.950 -0.293 0.000 2.578 41 F HA -0.004 4.524 4.527 0.000 0.000 0.376 41 F C 2.148 177.835 175.800 -0.187 0.000 1.085 41 F CA 0.043 57.893 58.000 -0.250 0.000 1.260 41 F CB 0.568 39.377 39.000 -0.320 0.000 1.095 41 F HN -0.023 nan 8.300 nan 0.000 0.573 42 T N -1.385 113.216 114.554 0.078 0.000 2.985 42 T HA -0.076 4.275 4.350 0.001 0.000 0.266 42 T C 0.390 175.136 174.700 0.076 0.000 1.076 42 T CA 0.779 62.903 62.100 0.040 0.000 1.135 42 T CB -0.434 68.454 68.868 0.033 0.000 0.890 42 T HN 0.520 nan 8.240 nan 0.000 0.480 43 H N 0.426 119.477 119.070 -0.030 0.000 2.469 43 H HA 0.512 5.068 4.556 0.001 0.000 0.342 43 H C 1.012 176.272 175.328 -0.112 0.000 1.115 43 H CA -0.692 55.317 56.048 -0.064 0.000 1.204 43 H CB 1.865 31.586 29.762 -0.068 0.000 1.492 43 H HN -0.033 nan 8.280 nan 0.000 0.499 44 E N 2.303 122.140 120.200 -0.606 0.000 2.085 44 E HA -0.235 4.115 4.350 0.001 0.000 0.194 44 E C 1.603 177.941 176.600 -0.438 0.000 0.994 44 E CA 1.502 57.633 56.400 -0.448 0.000 0.801 44 E CB 0.188 29.688 29.700 -0.334 0.000 0.743 44 E HN 0.675 nan 8.360 nan 0.000 0.453 45 Q N 0.101 119.549 119.800 -0.587 0.000 2.170 45 Q HA -0.085 4.255 4.340 0.001 0.000 0.203 45 Q C 1.775 177.648 176.000 -0.212 0.000 0.976 45 Q CA 1.407 57.068 55.803 -0.238 0.000 0.858 45 Q CB -0.017 28.708 28.738 -0.022 0.000 0.907 45 Q HN 0.099 nan 8.270 nan 0.000 0.433 46 R N 0.127 120.487 120.500 -0.234 0.000 2.090 46 R HA -0.003 4.337 4.340 0.001 0.000 0.228 46 R C 2.084 177.969 176.300 -0.691 0.000 1.110 46 R CA 1.087 56.913 56.100 -0.457 0.000 0.973 46 R CB -0.281 29.736 30.300 -0.471 0.000 0.869 46 R HN 0.337 nan 8.270 nan 0.000 0.440 47 K N 0.355 120.408 120.400 -0.579 0.000 2.002 47 K HA -0.067 4.253 4.320 0.001 0.000 0.209 47 K C 2.053 178.527 176.600 -0.210 0.000 1.048 47 K CA 1.088 57.009 56.287 -0.609 0.000 0.930 47 K CB -0.149 31.793 32.500 -0.930 0.000 0.714 47 K HN 0.010 nan 8.250 nan 0.000 0.438 48 I N 1.705 122.164 120.570 -0.185 0.000 2.226 48 I HA -0.246 3.924 4.170 0.001 0.000 0.245 48 I C 2.497 178.593 176.117 -0.036 0.000 1.100 48 I CA 1.476 62.737 61.300 -0.064 0.000 1.374 48 I CB -1.112 36.846 38.000 -0.070 0.000 1.057 48 I HN 0.345 nan 8.210 nan 0.000 0.413 49 E N 0.792 120.916 120.200 -0.125 0.000 2.058 49 E HA -0.303 4.047 4.350 0.001 0.000 0.194 49 E C 2.400 178.963 176.600 -0.063 0.000 0.997 49 E CA 1.515 57.817 56.400 -0.163 0.000 0.801 49 E CB -0.366 29.107 29.700 -0.379 0.000 0.746 49 E HN 0.353 nan 8.360 nan 0.000 0.450 50 F N 1.031 120.847 119.950 -0.224 0.000 2.134 50 F HA -0.180 4.347 4.527 0.000 0.000 0.299 50 F C 2.068 177.941 175.800 0.121 0.000 1.097 50 F CA 1.373 59.349 58.000 -0.040 0.000 1.264 50 F CB -0.332 38.639 39.000 -0.049 0.000 1.001 50 F HN 0.168 nan 8.300 nan 0.000 0.479 51 L N 0.903 122.253 121.223 0.211 0.000 2.046 51 L HA -0.026 4.314 4.340 0.001 0.000 0.208 51 L C 2.456 179.340 176.870 0.022 0.000 1.077 51 L CA 2.107 57.003 54.840 0.094 0.000 0.747 51 L CB -1.477 40.663 42.059 0.135 0.000 0.896 51 L HN 0.169 nan 8.230 nan 0.000 0.432 52 A N -0.466 122.388 122.820 0.056 0.000 1.877 52 A HA -0.092 4.228 4.320 0.001 0.000 0.216 52 A C 2.356 180.002 177.584 0.103 0.000 1.186 52 A CA 1.653 53.745 52.037 0.092 0.000 0.620 52 A CB -1.645 17.413 19.000 0.096 0.000 0.822 52 A HN 0.535 nan 8.150 nan 0.000 0.443 53 G N -0.776 108.086 108.800 0.104 0.000 2.418 53 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 53 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 53 G C 1.691 176.521 174.900 -0.117 0.000 1.158 53 G CA 0.846 45.959 45.100 0.022 0.000 0.771 53 G HN 0.380 nan 8.290 nan 0.000 0.545 54 R N -0.316 120.049 120.500 -0.224 0.000 2.075 54 R HA 0.044 4.385 4.340 0.001 0.000 0.232 54 R C 2.207 178.378 176.300 -0.215 0.000 1.126 54 R CA 0.657 56.590 56.100 -0.279 0.000 0.963 54 R CB -1.294 28.769 30.300 -0.395 0.000 0.858 54 R HN 0.472 nan 8.270 nan 0.000 0.435 55 F N 1.485 121.300 119.950 -0.225 0.000 2.102 55 F HA -0.175 4.352 4.527 0.000 0.000 0.298 55 F C 2.222 177.897 175.800 -0.208 0.000 1.105 55 F CA 1.591 59.463 58.000 -0.212 0.000 1.239 55 F CB -0.410 38.548 39.000 -0.070 0.000 0.991 55 F HN 0.056 nan 8.300 nan 0.000 0.474 56 A N -0.585 122.222 122.820 -0.021 0.000 1.908 56 A HA -0.194 4.126 4.320 0.001 0.000 0.218 56 A C 2.181 179.642 177.584 -0.205 0.000 1.181 56 A CA 2.333 54.316 52.037 -0.090 0.000 0.627 56 A CB -1.460 17.539 19.000 -0.002 0.000 0.818 56 A HN 0.459 nan 8.150 nan 0.000 0.445 57 T N -0.057 114.367 114.554 -0.217 0.000 2.746 57 T HA -0.129 4.221 4.350 0.001 0.000 0.267 57 T C 1.915 176.458 174.700 -0.262 0.000 1.039 57 T CA 1.765 63.743 62.100 -0.204 0.000 1.142 57 T CB -0.191 68.563 68.868 -0.190 0.000 0.866 57 T HN 0.570 nan 8.240 nan 0.000 0.444 58 K N 0.659 120.760 120.400 -0.499 0.000 2.097 58 K HA -0.045 4.275 4.320 0.001 0.000 0.205 58 K C 2.471 178.787 176.600 -0.473 0.000 1.050 58 K CA 0.849 56.718 56.287 -0.696 0.000 0.938 58 K CB -0.000 31.578 32.500 -1.537 0.000 0.718 58 K HN 0.233 nan 8.250 nan 0.000 0.442 59 E N 0.767 120.659 120.200 -0.512 0.000 2.077 59 E HA -0.159 4.191 4.350 0.001 0.000 0.193 59 E C 2.088 178.631 176.600 -0.095 0.000 0.989 59 E CA 1.206 57.477 56.400 -0.215 0.000 0.800 59 E CB -0.207 29.313 29.700 -0.300 0.000 0.746 59 E HN 0.301 nan 8.360 nan 0.000 0.452 60 A N 0.834 123.586 122.820 -0.112 0.000 1.902 60 A HA -0.181 4.139 4.320 0.001 0.000 0.217 60 A C 2.105 179.657 177.584 -0.053 0.000 1.181 60 A CA 1.301 53.296 52.037 -0.071 0.000 0.623 60 A CB -0.855 18.103 19.000 -0.071 0.000 0.818 60 A HN 0.288 nan 8.150 nan 0.000 0.443 61 F N 0.761 120.608 119.950 -0.172 0.000 2.102 61 F HA -0.160 4.367 4.527 0.000 0.000 0.298 61 F C 2.735 178.448 175.800 -0.144 0.000 1.105 61 F CA 1.898 59.791 58.000 -0.178 0.000 1.239 61 F CB -0.362 38.521 39.000 -0.195 0.000 0.991 61 F HN 0.241 nan 8.300 nan 0.000 0.474 62 S N -0.041 115.700 115.700 0.068 0.000 2.370 62 S HA -0.234 4.236 4.470 0.001 0.000 0.226 62 S C 2.090 176.634 174.600 -0.094 0.000 1.033 62 S CA 1.718 59.931 58.200 0.020 0.000 1.011 62 S CB -0.380 62.912 63.200 0.154 0.000 0.852 62 S HN 0.489 nan 8.310 nan 0.000 0.457 63 K N 0.641 120.989 120.400 -0.086 0.000 2.097 63 K HA 0.046 4.366 4.320 0.001 0.000 0.205 63 K C 2.381 178.895 176.600 -0.144 0.000 1.050 63 K CA 1.102 57.335 56.287 -0.091 0.000 0.938 63 K CB -0.343 32.115 32.500 -0.070 0.000 0.718 63 K HN 0.442 nan 8.250 nan 0.000 0.442 64 A N 1.078 123.764 122.820 -0.223 0.000 1.930 64 A HA -0.125 4.195 4.320 0.001 0.000 0.217 64 A C 2.008 179.433 177.584 -0.265 0.000 1.175 64 A CA 1.042 52.916 52.037 -0.271 0.000 0.627 64 A CB -0.353 18.434 19.000 -0.354 0.000 0.815 64 A HN 0.216 nan 8.150 nan 0.000 0.443 65 L N -1.150 119.852 121.223 -0.368 0.000 2.291 65 L HA 0.268 4.608 4.340 0.001 0.000 0.214 65 L C 0.990 177.864 176.870 0.007 0.000 1.120 65 L CA 1.518 56.229 54.840 -0.215 0.000 0.799 65 L CB -0.496 41.333 42.059 -0.384 0.000 0.925 65 L HN 0.790 nan 8.230 nan 0.000 0.446 66 G N -1.762 107.001 108.800 -0.061 0.000 3.444 66 G HA2 -0.181 3.779 3.960 0.001 0.000 0.685 66 G HA3 -0.181 3.779 3.960 0.001 0.000 0.685 66 G C 0.579 175.475 174.900 -0.006 0.000 1.145 66 G CA 0.111 45.192 45.100 -0.031 0.000 0.973 66 G HN 0.376 nan 8.290 nan 0.000 0.525 67 T N -0.226 114.320 114.554 -0.013 0.000 2.929 67 T HA 0.028 4.379 4.350 0.001 0.000 0.271 67 T C 2.595 177.307 174.700 0.019 0.000 1.085 67 T CA 2.044 64.144 62.100 -0.000 0.000 1.125 67 T CB -0.169 68.693 68.868 -0.009 0.000 0.874 67 T HN 1.824 nan 8.240 nan 0.000 0.494 68 G N 1.282 110.103 108.800 0.035 0.000 2.450 68 G HA2 -0.022 3.938 3.960 0.001 0.000 0.220 68 G HA3 -0.022 3.938 3.960 0.001 0.000 0.220 68 G C 1.466 176.472 174.900 0.175 0.000 1.130 68 G CA 0.803 45.947 45.100 0.075 0.000 0.760 68 G HN 0.549 nan 8.290 nan 0.000 0.557 69 L N -0.033 121.285 121.223 0.158 0.000 2.221 69 L HA 0.204 4.544 4.340 0.001 0.000 0.202 69 L C 3.129 180.132 176.870 0.221 0.000 1.074 69 L CA 0.659 55.635 54.840 0.226 0.000 0.795 69 L CB -0.574 41.575 42.059 0.149 0.000 0.960 69 L HN 0.264 nan 8.230 nan 0.000 0.458 70 G N 1.456 110.327 108.800 0.118 0.000 2.450 70 G HA2 -0.287 3.673 3.960 0.001 0.000 0.220 70 G HA3 -0.287 3.673 3.960 0.001 0.000 0.220 70 G C 1.551 176.506 174.900 0.091 0.000 1.130 70 G CA 1.032 46.195 45.100 0.106 0.000 0.760 70 G HN 0.499 nan 8.290 nan 0.000 0.557 71 K N -0.223 120.176 120.400 -0.002 0.000 2.362 71 K HA -0.067 4.253 4.320 0.001 0.000 0.200 71 K C 1.653 178.130 176.600 -0.204 0.000 1.046 71 K CA 1.152 57.355 56.287 -0.139 0.000 0.952 71 K CB -0.368 32.003 32.500 -0.215 0.000 0.753 71 K HN 0.361 nan 8.250 nan 0.000 0.466 72 H N 0.602 119.685 119.070 0.021 0.000 2.551 72 H HA 0.114 4.670 4.556 0.000 0.000 0.266 72 H C -0.002 175.356 175.328 0.049 0.000 0.977 72 H CA 0.219 56.284 56.048 0.027 0.000 1.163 72 H CB 0.421 30.210 29.762 0.044 0.000 1.381 72 H HN -0.032 nan 8.280 nan 0.000 0.581 73 V N 2.218 122.233 119.914 0.169 0.000 2.385 73 V HA 0.286 4.406 4.120 0.001 0.000 0.269 73 V C 0.622 176.779 176.094 0.106 0.000 1.043 73 V CA -0.771 61.643 62.300 0.191 0.000 0.906 73 V CB 0.836 32.843 31.823 0.307 0.000 0.995 73 V HN 0.277 nan 8.190 nan 0.000 0.467 74 A N 4.611 127.483 122.820 0.086 0.000 2.511 74 A HA 0.361 4.682 4.320 0.001 0.000 0.242 74 A C 0.780 178.472 177.584 0.180 0.000 1.069 74 A CA -0.073 51.987 52.037 0.040 0.000 0.763 74 A CB -0.107 18.926 19.000 0.054 0.000 1.001 74 A HN 0.668 nan 8.150 nan 0.000 0.498 75 F N 1.533 121.500 119.950 0.028 0.000 2.293 75 F HA -0.116 4.412 4.527 0.001 0.000 0.300 75 F C 2.131 177.936 175.800 0.009 0.000 1.086 75 F CA 1.642 59.646 58.000 0.006 0.000 1.375 75 F CB -0.604 38.402 39.000 0.011 0.000 1.045 75 F HN 0.780 nan 8.300 nan 0.000 0.516 76 N N -0.713 118.109 118.700 0.203 0.000 2.449 76 N HA -0.108 4.633 4.740 0.001 0.000 0.191 76 N C 0.468 176.035 175.510 0.096 0.000 1.161 76 N CA 0.651 53.775 53.050 0.125 0.000 0.863 76 N CB -0.625 37.921 38.487 0.098 0.000 0.980 76 N HN 0.100 nan 8.380 nan 0.000 0.458 77 D N -0.169 120.296 120.400 0.109 0.000 2.369 77 D HA 0.169 4.809 4.640 0.001 0.000 0.211 77 D C -0.226 176.115 176.300 0.069 0.000 1.077 77 D CA 0.015 54.067 54.000 0.087 0.000 0.842 77 D CB 0.711 41.572 40.800 0.102 0.000 0.947 77 D HN 0.232 nan 8.370 nan 0.000 0.509 78 I N 1.636 122.231 120.570 0.042 0.000 2.359 78 I HA 0.158 4.328 4.170 0.001 0.000 0.284 78 I C -0.175 175.914 176.117 -0.047 0.000 1.018 78 I CA -0.718 60.541 61.300 -0.069 0.000 1.173 78 I CB 1.195 39.063 38.000 -0.219 0.000 1.326 78 I HN -0.270 nan 8.210 nan 0.000 0.462 79 D N 5.614 126.019 120.400 0.008 0.000 2.396 79 D HA 0.125 4.765 4.640 0.001 0.000 0.225 79 D C -0.437 175.935 176.300 0.121 0.000 1.121 79 D CA -0.085 53.961 54.000 0.078 0.000 0.853 79 D CB 0.809 41.672 40.800 0.105 0.000 1.043 79 D HN 0.507 nan 8.370 nan 0.000 0.500 80 C N 7.196 126.530 119.300 0.058 0.000 2.256 80 C HA 0.559 5.020 4.460 0.001 0.000 0.333 80 C C -0.473 174.595 174.990 0.129 0.000 1.183 80 C CA -0.591 58.434 59.018 0.012 0.000 1.692 80 C CB -2.127 25.561 27.740 -0.086 0.000 2.274 80 C HN 0.559 nan 8.230 nan 0.000 0.509 81 Y N 3.969 124.298 120.300 0.049 0.000 2.631 81 Y HA 0.713 5.264 4.550 0.000 0.000 0.328 81 Y C -0.273 175.679 175.900 0.086 0.000 1.118 81 Y CA -1.264 56.885 58.100 0.082 0.000 1.206 81 Y CB 0.610 39.106 38.460 0.059 0.000 1.337 81 Y HN 0.579 nan 8.280 nan 0.000 0.515 82 N N 1.085 119.901 118.700 0.194 0.000 2.342 82 N HA 0.210 4.950 4.740 0.001 0.000 0.293 82 N C -1.440 174.164 175.510 0.157 0.000 1.026 82 N CA -0.861 52.241 53.050 0.086 0.000 0.857 82 N CB 1.224 39.790 38.487 0.132 0.000 1.256 82 N HN 0.744 nan 8.380 nan 0.000 0.484 83 D N 0.584 121.028 120.400 0.073 0.000 2.380 83 D HA 0.048 4.688 4.640 0.001 0.000 0.254 83 D C 0.490 176.850 176.300 0.100 0.000 1.288 83 D CA -0.167 53.909 54.000 0.127 0.000 1.008 83 D CB 0.478 41.330 40.800 0.087 0.000 1.099 83 D HN 0.378 nan 8.370 nan 0.000 0.537 84 E N -1.250 119.002 120.200 0.087 0.000 2.333 84 E HA 0.002 4.353 4.350 0.001 0.000 0.198 84 E C 1.231 177.863 176.600 0.053 0.000 1.007 84 E CA 0.651 57.090 56.400 0.065 0.000 0.845 84 E CB -0.262 29.471 29.700 0.054 0.000 0.766 84 E HN 0.396 nan 8.360 nan 0.000 0.507 85 L N -1.111 120.143 121.223 0.052 0.000 2.628 85 L HA 0.272 4.612 4.340 0.001 0.000 0.229 85 L C 1.158 178.057 176.870 0.048 0.000 1.137 85 L CA 0.220 55.086 54.840 0.044 0.000 0.909 85 L CB 0.096 42.178 42.059 0.038 0.000 1.137 85 L HN 0.317 nan 8.230 nan 0.000 0.470 86 G N 1.031 109.865 108.800 0.057 0.000 2.162 86 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 86 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 86 G C 0.365 175.300 174.900 0.059 0.000 0.976 86 G CA 0.388 45.528 45.100 0.067 0.000 0.655 86 G HN 0.411 nan 8.290 nan 0.000 0.533 87 K N 1.715 122.136 120.400 0.035 0.000 2.298 87 K HA 0.419 4.739 4.320 0.001 0.000 0.280 87 K C -1.957 174.625 176.600 -0.031 0.000 1.032 87 K CA -1.575 54.719 56.287 0.011 0.000 0.958 87 K CB 1.040 33.543 32.500 0.006 0.000 0.978 87 K HN 0.114 nan 8.250 nan 0.000 0.472 88 P HA 0.120 nan 4.420 nan 0.000 0.275 88 P C -1.418 175.765 177.300 -0.196 0.000 1.227 88 P CA -0.028 63.014 63.100 -0.097 0.000 0.781 88 P CB 0.893 32.561 31.700 -0.053 0.000 0.906 89 K N 2.383 122.549 120.400 -0.390 0.000 2.527 89 K HA 0.620 4.940 4.320 0.001 0.000 0.260 89 K C -0.826 175.466 176.600 -0.512 0.000 0.937 89 K CA -0.708 55.283 56.287 -0.494 0.000 0.826 89 K CB 2.159 34.235 32.500 -0.707 0.000 1.359 89 K HN 0.403 nan 8.250 nan 0.000 0.434 90 I N 1.574 122.021 120.570 -0.205 0.000 2.533 90 I HA 0.255 4.426 4.170 0.001 0.000 0.290 90 I C -1.136 175.050 176.117 0.116 0.000 1.056 90 I CA -0.871 60.412 61.300 -0.028 0.000 1.057 90 I CB 2.191 40.130 38.000 -0.102 0.000 1.240 90 I HN 0.407 nan 8.210 nan 0.000 0.423 91 D N 5.318 125.860 120.400 0.237 0.000 2.193 91 D HA 0.384 5.025 4.640 0.001 0.000 0.244 91 D C -1.344 175.118 176.300 0.270 0.000 1.064 91 D CA 0.075 54.216 54.000 0.234 0.000 0.845 91 D CB 1.988 42.916 40.800 0.213 0.000 1.148 91 D HN 0.355 nan 8.370 nan 0.000 0.464 92 Y N 0.774 121.162 120.300 0.147 0.000 2.323 92 Y HA 0.093 4.644 4.550 0.000 0.000 0.322 92 Y C -0.265 175.719 175.900 0.140 0.000 1.133 92 Y CA -0.777 57.436 58.100 0.189 0.000 1.093 92 Y CB 1.215 39.898 38.460 0.371 0.000 1.203 92 Y HN 0.292 nan 8.280 nan 0.000 0.427 93 E N 3.858 123.969 120.200 -0.149 0.000 2.529 93 E HA 0.292 4.642 4.350 0.001 0.000 0.259 93 E C 1.056 177.539 176.600 -0.196 0.000 0.966 93 E CA 1.845 58.157 56.400 -0.147 0.000 0.937 93 E CB 0.224 29.803 29.700 -0.202 0.000 0.923 93 E HN 1.068 nan 8.360 nan 0.000 0.468 94 G N 3.282 111.971 108.800 -0.185 0.000 2.217 94 G HA2 -0.259 3.701 3.960 0.001 0.000 0.246 94 G HA3 -0.259 3.701 3.960 0.001 0.000 0.246 94 G C -0.283 174.345 174.900 -0.453 0.000 0.990 94 G CA 0.147 45.025 45.100 -0.371 0.000 0.627 94 G HN 0.433 nan 8.290 nan 0.000 0.522 95 F N -0.082 119.936 119.950 0.114 0.000 2.620 95 F HA 0.779 5.306 4.527 0.000 0.000 0.320 95 F C 0.337 176.171 175.800 0.057 0.000 1.069 95 F CA -1.664 56.388 58.000 0.086 0.000 0.953 95 F CB 1.454 40.512 39.000 0.097 0.000 1.322 95 F HN -0.050 nan 8.300 nan 0.000 0.479 96 I N 2.554 123.268 120.570 0.240 0.000 2.330 96 I HA 0.401 4.571 4.170 0.001 0.000 0.289 96 I C -1.020 175.013 176.117 -0.141 0.000 1.001 96 I CA -0.772 60.540 61.300 0.019 0.000 1.193 96 I CB 1.356 39.346 38.000 -0.015 0.000 1.345 96 I HN 0.130 nan 8.210 nan 0.000 0.461 97 V N 6.016 125.841 119.914 -0.149 0.000 2.394 97 V HA 0.295 4.415 4.120 0.001 0.000 0.282 97 V C -0.436 175.472 176.094 -0.310 0.000 1.031 97 V CA -0.616 61.603 62.300 -0.135 0.000 0.881 97 V CB 0.921 32.785 31.823 0.068 0.000 0.982 97 V HN 0.604 nan 8.190 nan 0.000 0.451 98 H N 2.395 121.476 119.070 0.019 0.000 2.459 98 H HA 0.767 5.323 4.556 0.000 0.000 0.332 98 H C -0.618 174.701 175.328 -0.016 0.000 1.094 98 H CA -0.611 55.437 56.048 -0.001 0.000 1.224 98 H CB 1.937 31.695 29.762 -0.006 0.000 1.449 98 H HN 0.473 nan 8.280 nan 0.000 0.484 99 V N 1.879 121.839 119.914 0.076 0.000 2.841 99 V HA 0.520 4.641 4.120 0.001 0.000 0.310 99 V C -0.494 175.604 176.094 0.005 0.000 1.090 99 V CA -0.733 61.578 62.300 0.018 0.000 0.930 99 V CB 2.130 33.935 31.823 -0.030 0.000 1.014 99 V HN 0.754 nan 8.190 nan 0.000 0.425 100 S N 3.601 119.293 115.700 -0.015 0.000 2.548 100 S HA 0.817 5.288 4.470 0.001 0.000 0.276 100 S C -1.315 173.254 174.600 -0.052 0.000 1.129 100 S CA -0.424 57.761 58.200 -0.024 0.000 0.931 100 S CB 1.087 64.276 63.200 -0.019 0.000 1.068 100 S HN 0.561 nan 8.310 nan 0.000 0.480 101 I N 2.746 123.281 120.570 -0.060 0.000 2.509 101 I HA 0.557 4.727 4.170 0.001 0.000 0.293 101 I C -0.227 175.802 176.117 -0.146 0.000 1.020 101 I CA -0.564 60.663 61.300 -0.122 0.000 1.088 101 I CB 2.253 40.185 38.000 -0.114 0.000 1.267 101 I HN 0.536 nan 8.210 nan 0.000 0.430 102 S N 3.784 119.341 115.700 -0.238 0.000 2.536 102 S HA 0.647 5.117 4.470 0.001 0.000 0.287 102 S C -1.314 173.078 174.600 -0.347 0.000 1.101 102 S CA -0.483 57.604 58.200 -0.188 0.000 0.950 102 S CB 0.990 64.141 63.200 -0.081 0.000 1.056 102 S HN 0.611 nan 8.310 nan 0.000 0.481 103 H N 0.684 119.770 119.070 0.026 0.000 2.717 103 H HA 0.620 5.176 4.556 0.000 0.000 0.366 103 H C 0.210 175.560 175.328 0.036 0.000 1.132 103 H CA -0.528 55.540 56.048 0.033 0.000 1.180 103 H CB 2.036 31.803 29.762 0.009 0.000 1.678 103 H HN 0.727 nan 8.280 nan 0.000 0.537 104 T N -1.812 112.851 114.554 0.182 0.000 2.807 104 T HA 0.186 4.536 4.350 0.001 0.000 0.277 104 T C 1.156 175.892 174.700 0.060 0.000 1.006 104 T CA -0.879 61.296 62.100 0.124 0.000 1.006 104 T CB 1.697 70.661 68.868 0.161 0.000 1.274 104 T HN 0.733 nan 8.240 nan 0.000 0.569 105 E N -0.373 119.800 120.200 -0.046 0.000 2.118 105 E HA -0.244 4.106 4.350 0.001 0.000 0.195 105 E C 1.260 177.647 176.600 -0.356 0.000 0.992 105 E CA 1.519 57.761 56.400 -0.263 0.000 0.804 105 E CB -0.081 29.330 29.700 -0.483 0.000 0.741 105 E HN 0.699 nan 8.360 nan 0.000 0.458 106 H N -2.463 116.603 119.070 -0.007 0.000 2.874 106 H HA 0.163 4.719 4.556 0.001 0.000 0.264 106 H C -0.362 174.705 175.328 -0.435 0.000 1.007 106 H CA 0.201 56.131 56.048 -0.197 0.000 1.207 106 H CB 0.562 30.186 29.762 -0.231 0.000 1.487 106 H HN 0.082 nan 8.280 nan 0.000 0.505 107 Y N 0.087 120.467 120.300 0.134 0.000 2.553 107 Y HA 0.583 5.133 4.550 0.000 0.000 0.347 107 Y C -0.336 175.609 175.900 0.075 0.000 1.019 107 Y CA -1.131 57.024 58.100 0.092 0.000 1.032 107 Y CB 1.938 40.440 38.460 0.069 0.000 1.284 107 Y HN -0.012 nan 8.280 nan 0.000 0.466 108 A N 3.854 126.803 122.820 0.214 0.000 2.374 108 A HA 0.970 5.290 4.320 0.001 0.000 0.317 108 A C -0.843 176.752 177.584 0.019 0.000 1.094 108 A CA -0.760 51.309 52.037 0.053 0.000 0.765 108 A CB 1.231 20.275 19.000 0.074 0.000 1.268 108 A HN 0.788 nan 8.150 nan 0.000 0.438 109 M N 0.099 119.639 119.600 -0.099 0.000 2.618 109 M HA 0.854 5.335 4.480 0.001 0.000 0.281 109 M C -0.696 175.533 176.300 -0.118 0.000 1.267 109 M CA -0.541 54.719 55.300 -0.067 0.000 0.845 109 M CB 2.085 34.656 32.600 -0.048 0.000 1.732 109 M HN 0.696 nan 8.290 nan 0.000 0.461 110 S N 0.350 115.999 115.700 -0.085 0.000 2.541 110 S HA 0.587 5.057 4.470 0.001 0.000 0.271 110 S C -1.975 172.585 174.600 -0.067 0.000 1.133 110 S CA -0.612 57.535 58.200 -0.089 0.000 0.876 110 S CB 2.056 65.195 63.200 -0.101 0.000 1.105 110 S HN 0.901 nan 8.310 nan 0.000 0.470 111 Q N 2.023 121.788 119.800 -0.057 0.000 2.375 111 Q HA 0.836 5.176 4.340 0.001 0.000 0.271 111 Q C -1.655 174.326 176.000 -0.032 0.000 1.074 111 Q CA -0.982 54.793 55.803 -0.047 0.000 0.808 111 Q CB 1.989 30.702 28.738 -0.043 0.000 1.327 111 Q HN 0.397 nan 8.270 nan 0.000 0.441 112 V N 2.003 121.896 119.914 -0.034 0.000 2.656 112 V HA 0.530 4.651 4.120 0.001 0.000 0.307 112 V C -0.811 175.262 176.094 -0.035 0.000 1.051 112 V CA -0.737 61.551 62.300 -0.019 0.000 0.893 112 V CB 2.105 33.918 31.823 -0.017 0.000 0.999 112 V HN 0.719 nan 8.190 nan 0.000 0.426 113 V N 5.679 125.601 119.914 0.013 0.000 2.487 113 V HA 0.481 4.602 4.120 0.001 0.000 0.298 113 V C -0.401 175.696 176.094 0.005 0.000 1.028 113 V CA -0.523 61.785 62.300 0.014 0.000 0.860 113 V CB 1.859 33.721 31.823 0.066 0.000 0.991 113 V HN 0.645 nan 8.190 nan 0.000 0.427 114 L N 4.465 125.607 121.223 -0.135 0.000 2.259 114 L HA 0.506 4.846 4.340 0.001 0.000 0.288 114 L C 0.368 177.195 176.870 -0.071 0.000 1.051 114 L CA -0.084 54.589 54.840 -0.278 0.000 0.824 114 L CB 1.104 42.684 42.059 -0.798 0.000 1.206 114 L HN 0.706 nan 8.230 nan 0.000 0.429 115 E N 4.253 124.508 120.200 0.091 0.000 2.283 115 E HA 0.220 4.570 4.350 0.001 0.000 0.278 115 E C -0.638 176.148 176.600 0.308 0.000 1.027 115 E CA -0.739 55.779 56.400 0.198 0.000 0.843 115 E CB 1.028 30.890 29.700 0.270 0.000 1.062 115 E HN 0.379 nan 8.360 nan 0.000 0.401 116 K N 2.288 122.874 120.400 0.310 0.000 2.350 116 K HA 0.088 4.408 4.320 0.001 0.000 0.279 116 K C 0.795 177.525 176.600 0.217 0.000 1.027 116 K CA -0.166 56.320 56.287 0.331 0.000 0.969 116 K CB 0.989 33.646 32.500 0.262 0.000 0.954 116 K HN 0.451 nan 8.250 nan 0.000 0.474 117 S N 1.040 116.834 115.700 0.158 0.000 2.406 117 S HA -0.082 4.388 4.470 0.001 0.000 0.228 117 S C 0.763 175.421 174.600 0.098 0.000 1.020 117 S CA 1.044 59.306 58.200 0.103 0.000 0.965 117 S CB 0.074 63.304 63.200 0.049 0.000 0.798 117 S HN 0.756 nan 8.310 nan 0.000 0.488 118 A N -0.595 122.298 122.820 0.122 0.000 2.973 118 A HA 0.758 5.078 4.320 0.001 0.000 0.267 118 A C -0.496 177.235 177.584 0.246 0.000 1.210 118 A CA -0.850 51.269 52.037 0.137 0.000 0.749 118 A CB -0.162 18.903 19.000 0.107 0.000 1.373 118 A HN 0.161 nan 8.150 nan 0.000 0.585 119 F N 0.000 119.965 119.950 0.025 0.000 2.286 119 F HA 0.000 4.527 4.527 0.000 0.000 0.279 119 F CA 0.000 58.018 58.000 0.029 0.000 1.383 119 F CB 0.000 39.023 39.000 0.038 0.000 1.145 119 F HN 0.000 nan 8.300 nan 0.000 0.574