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 2h5z_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTFTRcSLAR EMYALGVPKS ELPQWTcIAE HESSYRTNVV GPTNSNGSND DATA SEQUENCE YGIFQINNYY WcQPSNGRFS YNEcHLScDA LLTDNISNSV TcARKIKSQQ DATA SEQUENCE GWTAWSTWKY cSGSLPSIND cF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 1 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 2 T N 1.905 116.415 114.554 -0.073 0.000 2.847 2 T HA 0.578 4.918 4.350 -0.016 0.000 0.291 2 T C -0.691 173.949 174.700 -0.100 0.000 0.998 2 T CA -0.425 61.679 62.100 0.006 0.000 0.967 2 T CB 0.809 69.691 68.868 0.023 0.000 0.954 2 T HN 0.042 nan 8.240 nan 0.000 0.441 3 F N 2.261 122.202 119.950 -0.014 0.000 2.368 3 F HA 0.557 5.075 4.527 -0.015 0.000 0.315 3 F C 1.580 177.187 175.800 -0.321 0.000 1.145 3 F CA -0.363 57.558 58.000 -0.133 0.000 1.095 3 F CB 1.029 39.961 39.000 -0.113 0.000 1.286 3 F HN 0.529 nan 8.300 nan 0.000 0.530 4 T N -2.059 112.339 114.554 -0.260 0.000 2.949 4 T HA 0.354 4.694 4.350 -0.016 0.000 0.287 4 T C 1.093 175.329 174.700 -0.772 0.000 1.034 4 T CA -0.879 60.884 62.100 -0.563 0.000 1.018 4 T CB 1.647 70.351 68.868 -0.274 0.000 1.135 4 T HN 0.642 nan 8.240 nan 0.000 0.532 5 R N -0.527 119.473 120.500 -0.834 0.000 2.133 5 R HA -0.181 4.150 4.340 -0.016 0.000 0.245 5 R C 2.054 178.254 176.300 -0.166 0.000 1.137 5 R CA 2.469 58.358 56.100 -0.352 0.000 0.947 5 R CB -0.944 29.308 30.300 -0.080 0.000 0.865 5 R HN 0.798 nan 8.270 nan 0.000 0.437 6 c N -0.298 118.203 118.600 -0.164 0.000 2.485 6 c HA 0.033 4.594 4.570 -0.016 0.000 0.278 6 c C 3.027 177.039 174.090 -0.130 0.000 1.356 6 c CA 0.799 57.032 56.329 -0.160 0.000 1.747 6 c CB -0.524 41.883 42.510 -0.172 0.000 2.001 6 c HN 0.758 nan 8.230 nan 0.000 0.501 7 S N 1.185 116.847 115.700 -0.062 0.000 2.383 7 S HA -0.146 4.314 4.470 -0.016 0.000 0.227 7 S C 1.748 176.487 174.600 0.232 0.000 1.026 7 S CA 1.261 59.501 58.200 0.067 0.000 0.981 7 S CB -0.647 62.582 63.200 0.048 0.000 0.818 7 S HN 0.438 nan 8.310 nan 0.000 0.472 8 L N 2.297 123.628 121.223 0.181 0.000 2.046 8 L HA 0.185 4.515 4.340 -0.016 0.000 0.208 8 L C 2.693 179.555 176.870 -0.013 0.000 1.077 8 L CA 1.688 56.469 54.840 -0.098 0.000 0.747 8 L CB -1.425 40.542 42.059 -0.154 0.000 0.896 8 L HN 0.350 nan 8.230 nan 0.000 0.432 9 A N -0.289 122.548 122.820 0.029 0.000 1.877 9 A HA -0.238 4.073 4.320 -0.016 0.000 0.216 9 A C 2.423 180.093 177.584 0.143 0.000 1.186 9 A CA 1.946 54.050 52.037 0.112 0.000 0.620 9 A CB -0.571 18.455 19.000 0.044 0.000 0.822 9 A HN 0.501 nan 8.150 nan 0.000 0.443 10 R N -0.397 120.075 120.500 -0.046 0.000 2.083 10 R HA -0.130 4.200 4.340 -0.016 0.000 0.237 10 R C 2.205 178.628 176.300 0.205 0.000 1.137 10 R CA 1.652 57.763 56.100 0.018 0.000 0.951 10 R CB -0.340 29.898 30.300 -0.102 0.000 0.851 10 R HN 0.668 nan 8.270 nan 0.000 0.434 11 E N 0.212 120.496 120.200 0.140 0.000 2.106 11 E HA -0.161 4.180 4.350 -0.016 0.000 0.192 11 E C 2.083 178.740 176.600 0.094 0.000 0.984 11 E CA 1.132 57.609 56.400 0.128 0.000 0.806 11 E CB -0.008 29.774 29.700 0.137 0.000 0.750 11 E HN 0.353 nan 8.360 nan 0.000 0.458 12 M N -0.191 119.458 119.600 0.081 0.000 2.132 12 M HA -0.174 4.296 4.480 -0.016 0.000 0.263 12 M C 2.306 178.664 176.300 0.098 0.000 1.065 12 M CA 1.317 56.639 55.300 0.037 0.000 1.122 12 M CB -0.437 32.171 32.600 0.013 0.000 1.365 12 M HN 0.147 nan 8.290 nan 0.000 0.411 13 Y N 1.362 121.737 120.300 0.125 0.000 2.081 13 Y HA -0.312 4.229 4.550 -0.016 0.000 0.280 13 Y C 2.456 178.415 175.900 0.098 0.000 1.163 13 Y CA 1.960 60.149 58.100 0.148 0.000 1.135 13 Y CB -0.607 38.044 38.460 0.318 0.000 0.970 13 Y HN 0.193 nan 8.280 nan 0.000 0.498 14 A N 0.249 123.154 122.820 0.141 0.000 1.948 14 A HA -0.214 4.096 4.320 -0.016 0.000 0.220 14 A C 2.144 179.676 177.584 -0.087 0.000 1.177 14 A CA 2.088 54.133 52.037 0.013 0.000 0.636 14 A CB -1.260 17.807 19.000 0.111 0.000 0.815 14 A HN 0.571 nan 8.150 nan 0.000 0.449 15 L N -1.480 119.709 121.223 -0.057 0.000 2.599 15 L HA 0.202 4.533 4.340 -0.016 0.000 0.230 15 L C 1.578 178.380 176.870 -0.113 0.000 1.141 15 L CA 0.558 55.356 54.840 -0.071 0.000 0.877 15 L CB -0.103 41.925 42.059 -0.052 0.000 1.009 15 L HN 0.621 nan 8.230 nan 0.000 0.447 16 G N -0.619 108.073 108.800 -0.180 0.000 2.148 16 G HA2 -0.209 3.742 3.960 -0.016 0.000 0.203 16 G HA3 -0.209 3.742 3.960 -0.016 0.000 0.203 16 G C 0.092 174.915 174.900 -0.130 0.000 0.993 16 G CA -0.272 44.714 45.100 -0.191 0.000 0.661 16 G HN 0.034 nan 8.290 nan 0.000 0.518 17 V N 3.293 123.157 119.914 -0.083 0.000 2.488 17 V HA 0.405 4.516 4.120 -0.016 0.000 0.277 17 V C -1.103 175.061 176.094 0.116 0.000 1.046 17 V CA -1.213 61.092 62.300 0.008 0.000 0.986 17 V CB 1.271 33.082 31.823 -0.019 0.000 0.989 17 V HN 0.245 nan 8.190 nan 0.000 0.475 18 P HA 0.136 nan 4.420 nan 0.000 0.269 18 P C 0.349 177.786 177.300 0.229 0.000 1.209 18 P CA -0.227 62.971 63.100 0.164 0.000 0.776 18 P CB 0.891 32.665 31.700 0.123 0.000 0.876 19 K N 1.168 121.681 120.400 0.188 0.000 2.152 19 K HA -0.107 4.203 4.320 -0.016 0.000 0.206 19 K C 1.998 178.680 176.600 0.135 0.000 1.048 19 K CA 1.929 58.276 56.287 0.100 0.000 0.933 19 K CB -0.419 31.980 32.500 -0.168 0.000 0.721 19 K HN 0.548 nan 8.250 nan 0.000 0.447 20 S N 0.889 116.663 115.700 0.124 0.000 2.469 20 S HA -0.122 4.338 4.470 -0.016 0.000 0.238 20 S C 1.500 176.207 174.600 0.179 0.000 0.998 20 S CA 0.971 59.244 58.200 0.122 0.000 0.957 20 S CB -0.083 63.177 63.200 0.099 0.000 0.764 20 S HN 0.332 nan 8.310 nan 0.000 0.514 21 E N 0.412 120.766 120.200 0.256 0.000 2.460 21 E HA 0.278 4.618 4.350 -0.016 0.000 0.200 21 E C 1.605 178.430 176.600 0.376 0.000 1.011 21 E CA -0.075 56.535 56.400 0.349 0.000 0.912 21 E CB -0.034 29.982 29.700 0.526 0.000 0.953 21 E HN 0.468 nan 8.360 nan 0.000 0.494 22 L N 1.103 122.545 121.223 0.366 0.000 2.046 22 L HA -0.108 4.223 4.340 -0.016 0.000 0.208 22 L C -0.703 176.335 176.870 0.280 0.000 1.077 22 L CA 1.257 56.335 54.840 0.397 0.000 0.747 22 L CB -1.384 40.900 42.059 0.374 0.000 0.896 22 L HN 0.077 nan 8.230 nan 0.000 0.432 23 P HA -0.195 nan 4.420 nan 0.000 0.216 23 P C 1.388 178.711 177.300 0.038 0.000 1.150 23 P CA 1.235 64.400 63.100 0.109 0.000 0.843 23 P CB 0.075 31.814 31.700 0.064 0.000 0.787 24 Q N -1.849 117.905 119.800 -0.077 0.000 2.046 24 Q HA -0.144 4.187 4.340 -0.016 0.000 0.200 24 Q C 2.092 177.882 176.000 -0.349 0.000 0.975 24 Q CA 1.743 57.316 55.803 -0.383 0.000 0.836 24 Q CB -1.171 27.015 28.738 -0.920 0.000 0.896 24 Q HN 0.368 nan 8.270 nan 0.000 0.428 25 W N 0.335 121.576 121.300 -0.098 0.000 2.338 25 W HA -0.206 4.449 4.660 -0.009 0.000 0.304 25 W C 2.493 179.087 176.519 0.125 0.000 1.212 25 W CA 1.562 58.895 57.345 -0.019 0.000 1.264 25 W CB -0.500 29.008 29.460 0.081 0.000 1.142 25 W HN 0.306 nan 8.180 nan 0.000 0.512 26 T N -3.642 111.148 114.554 0.394 0.000 2.896 26 T HA -0.228 4.112 4.350 -0.016 0.000 0.263 26 T C 1.767 176.614 174.700 0.244 0.000 1.050 26 T CA 1.191 63.528 62.100 0.395 0.000 1.140 26 T CB -1.117 67.976 68.868 0.374 0.000 0.877 26 T HN 0.282 nan 8.240 nan 0.000 0.457 27 c N 0.879 119.567 118.600 0.147 0.000 2.429 27 c HA 0.085 4.646 4.570 -0.016 0.000 0.277 27 c C 2.610 176.774 174.090 0.124 0.000 1.262 27 c CA 0.379 56.767 56.329 0.099 0.000 1.733 27 c CB -1.572 40.971 42.510 0.055 0.000 2.010 27 c HN 0.649 nan 8.230 nan 0.000 0.483 28 I N 1.357 121.971 120.570 0.073 0.000 2.179 28 I HA -0.173 3.987 4.170 -0.016 0.000 0.242 28 I C 2.898 179.102 176.117 0.145 0.000 1.088 28 I CA 1.723 63.069 61.300 0.075 0.000 1.357 28 I CB -0.592 37.297 38.000 -0.184 0.000 1.051 28 I HN 0.422 nan 8.210 nan 0.000 0.409 29 A N 0.142 123.077 122.820 0.191 0.000 1.908 29 A HA -0.294 4.017 4.320 -0.016 0.000 0.218 29 A C 2.300 179.699 177.584 -0.309 0.000 1.181 29 A CA 2.094 54.151 52.037 0.034 0.000 0.627 29 A CB -0.718 18.308 19.000 0.042 0.000 0.818 29 A HN 0.523 nan 8.150 nan 0.000 0.445 30 E N -1.093 118.771 120.200 -0.559 0.000 2.058 30 E HA -0.258 4.083 4.350 -0.016 0.000 0.194 30 E C 1.948 178.284 176.600 -0.439 0.000 0.997 30 E CA 1.303 57.191 56.400 -0.853 0.000 0.801 30 E CB -0.258 29.025 29.700 -0.694 0.000 0.746 30 E HN 0.771 nan 8.360 nan 0.000 0.450 31 H N -0.168 118.804 119.070 -0.164 0.000 2.389 31 H HA -0.048 4.497 4.556 -0.017 0.000 0.299 31 H C 2.087 177.417 175.328 0.003 0.000 1.081 31 H CA 1.211 57.220 56.048 -0.066 0.000 1.345 31 H CB 0.301 30.083 29.762 0.034 0.000 1.393 31 H HN 0.218 nan 8.280 nan 0.000 0.520 32 E N 0.378 120.675 120.200 0.160 0.000 2.051 32 E HA -0.061 4.279 4.350 -0.016 0.000 0.189 32 E C 1.895 178.556 176.600 0.102 0.000 0.979 32 E CA 1.326 57.845 56.400 0.199 0.000 0.803 32 E CB 0.079 29.960 29.700 0.302 0.000 0.761 32 E HN 0.446 nan 8.360 nan 0.000 0.451 33 S N -1.338 114.371 115.700 0.015 0.000 2.787 33 S HA 0.139 4.599 4.470 -0.016 0.000 0.255 33 S C 0.408 174.981 174.600 -0.045 0.000 1.051 33 S CA 0.098 58.297 58.200 -0.003 0.000 1.124 33 S CB 0.543 63.742 63.200 -0.001 0.000 1.104 33 S HN -0.039 nan 8.310 nan 0.000 0.623 34 S N 1.451 117.067 115.700 -0.141 0.000 3.486 34 S HA -0.242 4.219 4.470 -0.016 0.000 0.371 34 S C -0.001 174.586 174.600 -0.021 0.000 1.001 34 S CA 1.000 59.090 58.200 -0.183 0.000 1.164 34 S CB -2.229 60.936 63.200 -0.058 0.000 0.911 34 S HN 0.925 nan 8.310 nan 0.000 0.472 35 Y N -2.976 117.330 120.300 0.011 0.000 4.907 35 Y HA -0.269 4.271 4.550 -0.018 0.000 0.246 35 Y C 0.821 176.771 175.900 0.083 0.000 0.968 35 Y CA 0.946 59.067 58.100 0.035 0.000 1.961 35 Y CB -1.685 36.831 38.460 0.093 0.000 1.487 35 Y HN 0.538 nan 8.280 nan 0.000 0.575 36 R N 0.512 121.106 120.500 0.156 0.000 2.390 36 R HA 0.373 4.704 4.340 -0.016 0.000 0.291 36 R C 1.387 177.739 176.300 0.087 0.000 1.070 36 R CA 0.542 56.715 56.100 0.122 0.000 1.014 36 R CB 0.831 31.173 30.300 0.069 0.000 1.007 36 R HN 0.350 nan 8.270 nan 0.000 0.466 37 T N -2.120 112.502 114.554 0.114 0.000 3.009 37 T HA -0.101 4.239 4.350 -0.016 0.000 0.258 37 T C 1.094 175.837 174.700 0.073 0.000 1.063 37 T CA 0.497 62.650 62.100 0.089 0.000 1.139 37 T CB 0.014 68.970 68.868 0.146 0.000 0.890 37 T HN 0.624 nan 8.240 nan 0.000 0.471 38 N N 1.750 120.489 118.700 0.065 0.000 2.453 38 N HA 0.125 4.856 4.740 -0.016 0.000 0.270 38 N C -0.724 174.808 175.510 0.036 0.000 1.195 38 N CA -0.317 52.770 53.050 0.062 0.000 0.902 38 N CB 0.249 38.771 38.487 0.058 0.000 1.186 38 N HN 0.245 nan 8.380 nan 0.000 0.510 39 V N 0.877 120.805 119.914 0.025 0.000 2.432 39 V HA 0.320 4.431 4.120 -0.016 0.000 0.275 39 V C 0.312 176.359 176.094 -0.079 0.000 1.043 39 V CA -0.846 61.447 62.300 -0.012 0.000 0.925 39 V CB 1.493 33.318 31.823 0.004 0.000 0.985 39 V HN 0.002 nan 8.190 nan 0.000 0.466 40 V N 4.393 124.205 119.914 -0.169 0.000 2.370 40 V HA 0.598 4.709 4.120 -0.016 0.000 0.279 40 V C 0.976 176.944 176.094 -0.210 0.000 1.029 40 V CA -0.209 61.857 62.300 -0.390 0.000 0.870 40 V CB 1.290 32.828 31.823 -0.474 0.000 0.984 40 V HN 0.999 nan 8.190 nan 0.000 0.451 41 G N 5.970 114.673 108.800 -0.162 0.000 2.651 41 G HA2 0.465 4.416 3.960 -0.016 0.000 0.260 41 G HA3 0.465 4.416 3.960 -0.016 0.000 0.260 41 G C -2.337 172.538 174.900 -0.041 0.000 1.216 41 G CA -0.861 44.211 45.100 -0.048 0.000 0.913 41 G HN 0.584 nan 8.290 nan 0.000 0.535 42 P HA 0.165 nan 4.420 nan 0.000 0.274 42 P C 0.020 177.333 177.300 0.022 0.000 1.246 42 P CA -0.210 62.894 63.100 0.006 0.000 0.795 42 P CB 0.427 32.139 31.700 0.019 0.000 1.006 43 T N 2.629 117.197 114.554 0.024 0.000 2.867 43 T HA 0.063 4.403 4.350 -0.016 0.000 0.297 43 T C 0.689 175.416 174.700 0.044 0.000 0.989 43 T CA 0.042 62.165 62.100 0.038 0.000 1.159 43 T CB -0.557 68.331 68.868 0.034 0.000 0.928 43 T HN 0.346 nan 8.240 nan 0.000 0.538 44 N N 1.643 120.377 118.700 0.056 0.000 2.354 44 N HA 0.042 4.773 4.740 -0.016 0.000 0.246 44 N C 1.721 177.253 175.510 0.037 0.000 1.285 44 N CA -0.122 52.962 53.050 0.056 0.000 0.925 44 N CB 0.548 39.080 38.487 0.075 0.000 1.174 44 N HN 0.690 nan 8.380 nan 0.000 0.478 45 S N 0.131 115.851 115.700 0.033 0.000 2.419 45 S HA -0.183 4.277 4.470 -0.016 0.000 0.233 45 S C 1.047 175.650 174.600 0.005 0.000 1.016 45 S CA 1.076 59.288 58.200 0.020 0.000 0.974 45 S CB -0.353 62.860 63.200 0.021 0.000 0.786 45 S HN 0.733 nan 8.310 nan 0.000 0.492 46 N N 1.044 119.742 118.700 -0.003 0.000 2.322 46 N HA 0.220 4.951 4.740 -0.016 0.000 0.194 46 N C 1.181 176.662 175.510 -0.047 0.000 1.126 46 N CA 0.673 53.696 53.050 -0.045 0.000 0.845 46 N CB -0.238 38.201 38.487 -0.081 0.000 0.976 46 N HN 0.648 nan 8.380 nan 0.000 0.475 47 G N -0.090 108.708 108.800 -0.003 0.000 2.175 47 G HA2 -0.300 3.651 3.960 -0.016 0.000 0.244 47 G HA3 -0.300 3.651 3.960 -0.016 0.000 0.244 47 G C 0.087 175.013 174.900 0.043 0.000 0.982 47 G CA 0.402 45.511 45.100 0.015 0.000 0.641 47 G HN 0.835 nan 8.290 nan 0.000 0.527 48 S N -0.499 115.231 115.700 0.050 0.000 2.632 48 S HA 0.713 5.174 4.470 -0.016 0.000 0.267 48 S C -0.047 174.633 174.600 0.134 0.000 1.276 48 S CA 0.069 58.335 58.200 0.110 0.000 0.998 48 S CB 1.674 64.952 63.200 0.131 0.000 0.953 48 S HN 0.449 nan 8.310 nan 0.000 0.547 49 N N 0.126 118.949 118.700 0.205 0.000 2.265 49 N HA 0.512 5.243 4.740 -0.016 0.000 0.300 49 N C -1.907 173.772 175.510 0.281 0.000 1.148 49 N CA -0.793 52.362 53.050 0.175 0.000 0.772 49 N CB 1.401 39.952 38.487 0.106 0.000 1.434 49 N HN 0.594 nan 8.380 nan 0.000 0.481 50 D N 0.398 120.881 120.400 0.138 0.000 2.252 50 D HA 0.319 4.949 4.640 -0.016 0.000 0.245 50 D C -0.954 175.395 176.300 0.081 0.000 1.009 50 D CA 0.014 54.157 54.000 0.238 0.000 0.870 50 D CB 1.363 42.280 40.800 0.195 0.000 1.251 50 D HN 0.355 nan 8.370 nan 0.000 0.460 51 Y N 0.107 120.508 120.300 0.168 0.000 2.391 51 Y HA 0.487 5.028 4.550 -0.016 0.000 0.341 51 Y C 1.029 177.020 175.900 0.152 0.000 0.965 51 Y CA -0.197 57.989 58.100 0.142 0.000 1.067 51 Y CB 2.000 40.536 38.460 0.127 0.000 1.199 51 Y HN 0.677 nan 8.280 nan 0.000 0.450 52 G N 2.162 111.082 108.800 0.200 0.000 2.681 52 G HA2 -0.299 3.652 3.960 -0.016 0.000 0.220 52 G HA3 -0.299 3.652 3.960 -0.016 0.000 0.220 52 G C 0.731 175.674 174.900 0.070 0.000 1.353 52 G CA -0.099 45.084 45.100 0.138 0.000 0.872 52 G HN 0.867 nan 8.290 nan 0.000 0.557 53 I N -0.915 119.611 120.570 -0.072 0.000 2.423 53 I HA -0.019 4.142 4.170 -0.016 0.000 0.254 53 I C 1.761 177.711 176.117 -0.279 0.000 1.151 53 I CA 1.792 62.931 61.300 -0.267 0.000 1.421 53 I CB -0.149 37.525 38.000 -0.545 0.000 1.079 53 I HN 0.365 nan 8.210 nan 0.000 0.431 54 F N 0.670 120.735 119.950 0.190 0.000 2.653 54 F HA 0.264 4.781 4.527 -0.017 0.000 0.304 54 F C 0.563 176.650 175.800 0.478 0.000 1.092 54 F CA -0.681 57.512 58.000 0.322 0.000 1.279 54 F CB -0.258 38.966 39.000 0.373 0.000 1.044 54 F HN -0.035 nan 8.300 nan 0.000 0.564 55 Q N 1.198 121.271 119.800 0.456 0.000 2.448 55 Q HA -0.206 4.125 4.340 -0.016 0.000 0.356 55 Q C -0.316 175.921 176.000 0.396 0.000 1.430 55 Q CA 0.656 56.684 55.803 0.375 0.000 1.011 55 Q CB -1.630 27.308 28.738 0.334 0.000 1.203 55 Q HN 0.478 nan 8.270 nan 0.000 0.351 56 I N 1.174 121.981 120.570 0.395 0.000 2.395 56 I HA 0.129 4.289 4.170 -0.016 0.000 0.289 56 I C 1.233 177.584 176.117 0.389 0.000 1.023 56 I CA -0.233 61.254 61.300 0.313 0.000 1.350 56 I CB 0.866 39.033 38.000 0.278 0.000 1.409 56 I HN 0.199 nan 8.210 nan 0.000 0.507 57 N N 5.268 124.236 118.700 0.447 0.000 2.520 57 N HA -0.015 4.716 4.740 -0.016 0.000 0.273 57 N C 0.475 176.217 175.510 0.386 0.000 1.155 57 N CA -0.255 53.069 53.050 0.457 0.000 0.967 57 N CB 0.783 39.574 38.487 0.506 0.000 1.092 57 N HN 0.632 nan 8.380 nan 0.000 0.457 58 N N 3.305 122.191 118.700 0.309 0.000 2.434 58 N HA -0.137 4.593 4.740 -0.016 0.000 0.196 58 N C 0.539 176.085 175.510 0.059 0.000 1.183 58 N CA 0.447 53.579 53.050 0.137 0.000 0.849 58 N CB -0.305 38.255 38.487 0.121 0.000 0.992 58 N HN 0.639 nan 8.380 nan 0.000 0.460 59 Y N -0.617 119.629 120.300 -0.091 0.000 2.535 59 Y HA 0.242 4.782 4.550 -0.016 0.000 0.266 59 Y C 0.675 176.286 175.900 -0.481 0.000 1.088 59 Y CA 0.359 58.274 58.100 -0.308 0.000 1.285 59 Y CB 0.327 38.579 38.460 -0.348 0.000 1.166 59 Y HN -0.075 nan 8.280 nan 0.000 0.525 60 Y N -2.879 117.299 120.300 -0.204 0.000 2.558 60 Y HA 0.100 4.642 4.550 -0.015 0.000 0.273 60 Y C 1.018 176.415 175.900 -0.837 0.000 1.100 60 Y CA 0.526 58.220 58.100 -0.676 0.000 1.276 60 Y CB -0.187 37.637 38.460 -1.059 0.000 1.196 60 Y HN 0.096 nan 8.280 nan 0.000 0.527 61 W N -1.477 119.853 121.300 0.049 0.000 3.063 61 W HA 0.291 4.943 4.660 -0.015 0.000 0.246 61 W C 0.300 176.763 176.519 -0.093 0.000 1.145 61 W CA -0.084 57.244 57.345 -0.028 0.000 1.510 61 W CB 0.239 29.704 29.460 0.008 0.000 0.904 61 W HN -0.085 nan 8.180 nan 0.000 0.679 62 c N -0.117 118.534 118.600 0.086 0.000 2.889 62 c HA 0.730 5.290 4.570 -0.016 0.000 0.307 62 c C -0.412 173.591 174.090 -0.145 0.000 1.251 62 c CA -1.113 55.195 56.329 -0.035 0.000 1.593 62 c CB 1.100 43.581 42.510 -0.049 0.000 2.104 62 c HN 0.152 nan 8.230 nan 0.000 0.476 63 Q N 2.464 122.171 119.800 -0.155 0.000 2.322 63 Q HA 0.566 4.896 4.340 -0.016 0.000 0.256 63 Q C -2.471 173.419 176.000 -0.184 0.000 0.960 63 Q CA -1.603 54.093 55.803 -0.178 0.000 0.934 63 Q CB 0.945 29.601 28.738 -0.136 0.000 1.200 63 Q HN 0.649 nan 8.270 nan 0.000 0.435 64 P HA 0.029 nan 4.420 nan 0.000 0.271 64 P C 0.020 177.268 177.300 -0.086 0.000 1.216 64 P CA 0.058 63.068 63.100 -0.151 0.000 0.776 64 P CB 1.121 32.782 31.700 -0.065 0.000 0.881 65 S N 2.681 118.345 115.700 -0.059 0.000 2.399 65 S HA -0.244 4.217 4.470 -0.016 0.000 0.231 65 S C 1.334 175.928 174.600 -0.009 0.000 1.022 65 S CA 1.526 59.710 58.200 -0.026 0.000 0.983 65 S CB -1.491 61.706 63.200 -0.004 0.000 0.803 65 S HN 0.605 nan 8.310 nan 0.000 0.480 66 N N 1.721 120.424 118.700 0.005 0.000 2.585 66 N HA 0.176 4.907 4.740 -0.016 0.000 0.188 66 N C 1.321 176.835 175.510 0.006 0.000 1.102 66 N CA 0.889 53.947 53.050 0.014 0.000 0.920 66 N CB -0.813 37.692 38.487 0.030 0.000 0.963 66 N HN 0.587 nan 8.380 nan 0.000 0.447 67 G N -0.205 108.588 108.800 -0.011 0.000 2.179 67 G HA2 -0.411 3.540 3.960 -0.016 0.000 0.260 67 G HA3 -0.411 3.540 3.960 -0.016 0.000 0.260 67 G C 0.177 175.076 174.900 -0.002 0.000 0.977 67 G CA 0.104 45.196 45.100 -0.015 0.000 0.641 67 G HN 0.645 nan 8.290 nan 0.000 0.533 68 R N -0.168 120.339 120.500 0.011 0.000 2.538 68 R HA 0.227 4.557 4.340 -0.016 0.000 0.273 68 R C 0.637 176.951 176.300 0.023 0.000 0.967 68 R CA -0.196 55.930 56.100 0.044 0.000 1.101 68 R CB -0.123 30.209 30.300 0.053 0.000 0.908 68 R HN 0.381 nan 8.270 nan 0.000 0.411 69 F N 3.263 123.170 119.950 -0.072 0.000 2.572 69 F HA 0.111 4.628 4.527 -0.016 0.000 0.370 69 F C -0.069 175.580 175.800 -0.251 0.000 1.103 69 F CA 0.960 58.859 58.000 -0.167 0.000 1.286 69 F CB 0.753 39.634 39.000 -0.198 0.000 1.105 69 F HN 0.399 nan 8.300 nan 0.000 0.583 70 S N 4.536 119.310 115.700 -1.544 0.000 2.536 70 S HA 0.308 4.768 4.470 -0.016 0.000 0.271 70 S C 0.080 173.636 174.600 -1.739 0.000 1.134 70 S CA -0.733 56.611 58.200 -1.426 0.000 0.897 70 S CB 0.629 63.453 63.200 -0.627 0.000 1.094 70 S HN 0.623 nan 8.310 nan 0.000 0.473 71 Y N 2.963 122.473 120.300 -1.317 0.000 2.384 71 Y HA 0.007 4.548 4.550 -0.015 0.000 0.289 71 Y C 1.692 177.284 175.900 -0.513 0.000 1.152 71 Y CA 1.392 59.052 58.100 -0.734 0.000 1.258 71 Y CB -0.284 37.871 38.460 -0.509 0.000 0.979 71 Y HN 0.874 nan 8.280 nan 0.000 0.549 72 N N 1.097 119.573 118.700 -0.373 0.000 2.699 72 N HA -0.275 4.456 4.740 -0.016 0.000 0.256 72 N C 0.724 176.077 175.510 -0.262 0.000 0.993 72 N CA 0.847 53.748 53.050 -0.248 0.000 0.759 72 N CB -0.923 37.426 38.487 -0.229 0.000 0.906 72 N HN 0.456 nan 8.380 nan 0.000 0.541 73 E N -0.653 119.398 120.200 -0.248 0.000 2.268 73 E HA 0.065 4.405 4.350 -0.016 0.000 0.195 73 E C 1.213 177.569 176.600 -0.407 0.000 0.995 73 E CA 1.432 57.643 56.400 -0.314 0.000 0.836 73 E CB -0.386 29.174 29.700 -0.234 0.000 0.763 73 E HN 0.613 nan 8.360 nan 0.000 0.491 74 c N 0.181 118.722 118.600 -0.098 0.000 2.562 74 c HA 0.125 4.686 4.570 -0.016 0.000 0.266 74 c C 0.006 174.039 174.090 -0.094 0.000 1.382 74 c CA 0.593 56.889 56.329 -0.054 0.000 1.742 74 c CB -1.892 40.683 42.510 0.108 0.000 1.812 74 c HN 0.622 nan 8.230 nan 0.000 0.559 75 H N -0.702 118.404 119.070 0.060 0.000 2.748 75 H HA -0.073 4.474 4.556 -0.016 0.000 0.322 75 H C -0.604 174.731 175.328 0.012 0.000 1.208 75 H CA 0.610 56.669 56.048 0.019 0.000 1.151 75 H CB -1.894 27.881 29.762 0.021 0.000 1.505 75 H HN 0.481 nan 8.280 nan 0.000 0.429 76 L N -3.213 118.044 121.223 0.056 0.000 2.720 76 L HA 0.701 5.031 4.340 -0.016 0.000 0.261 76 L C 0.059 176.918 176.870 -0.018 0.000 1.046 76 L CA -0.823 54.036 54.840 0.032 0.000 0.886 76 L CB 1.326 43.412 42.059 0.044 0.000 1.493 76 L HN 0.100 nan 8.230 nan 0.000 0.407 77 S N -0.987 114.697 115.700 -0.026 0.000 2.580 77 S HA 0.258 4.718 4.470 -0.016 0.000 0.274 77 S C 1.135 175.672 174.600 -0.105 0.000 1.329 77 S CA -0.031 58.127 58.200 -0.070 0.000 1.036 77 S CB 0.950 64.120 63.200 -0.051 0.000 0.919 77 S HN 0.815 nan 8.310 nan 0.000 0.515 78 c N 1.885 120.344 118.600 -0.236 0.000 2.403 78 c HA -0.094 4.467 4.570 -0.016 0.000 0.279 78 c C 2.224 176.180 174.090 -0.223 0.000 1.269 78 c CA 0.820 56.874 56.329 -0.459 0.000 1.774 78 c CB -1.381 40.441 42.510 -1.146 0.000 1.993 78 c HN 0.885 nan 8.230 nan 0.000 0.496 79 D N 0.779 121.123 120.400 -0.095 0.000 2.264 79 D HA -0.042 4.588 4.640 -0.016 0.000 0.208 79 D C 2.191 178.529 176.300 0.064 0.000 0.966 79 D CA 1.319 55.346 54.000 0.046 0.000 0.864 79 D CB -0.251 40.575 40.800 0.044 0.000 0.933 79 D HN 0.564 nan 8.370 nan 0.000 0.499 80 A N 0.586 123.425 122.820 0.032 0.000 2.119 80 A HA -0.021 4.290 4.320 -0.016 0.000 0.217 80 A C 2.098 179.724 177.584 0.070 0.000 1.153 80 A CA 0.418 52.482 52.037 0.045 0.000 0.692 80 A CB -0.388 18.631 19.000 0.031 0.000 0.799 80 A HN 0.186 nan 8.150 nan 0.000 0.458 81 L N -0.902 120.376 121.223 0.092 0.000 2.592 81 L HA 0.179 4.509 4.340 -0.016 0.000 0.227 81 L C 1.081 178.046 176.870 0.159 0.000 1.127 81 L CA 0.097 55.019 54.840 0.137 0.000 0.884 81 L CB -0.004 42.163 42.059 0.180 0.000 1.065 81 L HN 0.322 nan 8.230 nan 0.000 0.457 82 L N -0.895 120.419 121.223 0.152 0.000 2.693 82 L HA 0.149 4.479 4.340 -0.016 0.000 0.235 82 L C 1.070 178.000 176.870 0.100 0.000 1.127 82 L CA -0.197 54.728 54.840 0.141 0.000 0.914 82 L CB -0.147 42.014 42.059 0.170 0.000 1.193 82 L HN 0.204 nan 8.230 nan 0.000 0.502 83 T N -4.151 110.456 114.554 0.088 0.000 2.860 83 T HA 0.056 4.397 4.350 -0.016 0.000 0.299 83 T C 0.790 175.540 174.700 0.084 0.000 1.045 83 T CA -0.564 61.580 62.100 0.074 0.000 1.071 83 T CB 1.246 70.153 68.868 0.065 0.000 0.985 83 T HN -0.025 nan 8.240 nan 0.000 0.537 84 D N 0.317 120.762 120.400 0.075 0.000 2.219 84 D HA -0.064 4.566 4.640 -0.016 0.000 0.205 84 D C 0.772 177.152 176.300 0.134 0.000 0.970 84 D CA 0.897 54.952 54.000 0.091 0.000 0.851 84 D CB -0.326 40.498 40.800 0.041 0.000 0.943 84 D HN 0.615 nan 8.370 nan 0.000 0.488 85 N N 1.346 120.104 118.700 0.097 0.000 2.405 85 N HA -0.007 4.723 4.740 -0.016 0.000 0.260 85 N C 0.941 176.504 175.510 0.088 0.000 1.152 85 N CA -0.141 52.967 53.050 0.097 0.000 0.948 85 N CB 0.370 38.895 38.487 0.063 0.000 1.111 85 N HN 0.145 nan 8.380 nan 0.000 0.485 86 I N 0.669 121.291 120.570 0.086 0.000 3.646 86 I HA 0.052 4.212 4.170 -0.016 0.000 0.301 86 I C 1.628 177.755 176.117 0.016 0.000 1.276 86 I CA -0.069 61.238 61.300 0.011 0.000 1.254 86 I CB -0.110 37.806 38.000 -0.141 0.000 1.020 86 I HN 0.304 nan 8.210 nan 0.000 0.473 87 S N 2.515 118.232 115.700 0.029 0.000 2.359 87 S HA -0.217 4.244 4.470 -0.016 0.000 0.223 87 S C 1.872 176.486 174.600 0.024 0.000 1.039 87 S CA 2.259 60.469 58.200 0.018 0.000 1.042 87 S CB -0.339 62.874 63.200 0.021 0.000 0.915 87 S HN 0.630 nan 8.310 nan 0.000 0.439 88 N N 1.002 119.726 118.700 0.041 0.000 2.120 88 N HA -0.000 4.730 4.740 -0.016 0.000 0.188 88 N C 1.983 177.537 175.510 0.073 0.000 1.024 88 N CA 1.359 54.440 53.050 0.051 0.000 0.852 88 N CB -0.828 37.694 38.487 0.058 0.000 1.003 88 N HN 0.344 nan 8.380 nan 0.000 0.424 89 S N 0.339 116.100 115.700 0.103 0.000 2.382 89 S HA -0.044 4.417 4.470 -0.016 0.000 0.228 89 S C 2.222 176.952 174.600 0.216 0.000 1.027 89 S CA 0.612 58.931 58.200 0.199 0.000 0.991 89 S CB -0.133 63.175 63.200 0.179 0.000 0.823 89 S HN 0.080 nan 8.310 nan 0.000 0.469 90 V N 1.573 121.554 119.914 0.113 0.000 2.244 90 V HA -0.168 3.943 4.120 -0.016 0.000 0.244 90 V C 2.538 178.550 176.094 -0.136 0.000 1.042 90 V CA 2.138 64.418 62.300 -0.035 0.000 1.006 90 V CB -1.363 30.416 31.823 -0.072 0.000 0.641 90 V HN 0.488 nan 8.190 nan 0.000 0.446 91 T N -1.036 113.481 114.554 -0.062 0.000 2.720 91 T HA -0.292 4.049 4.350 -0.016 0.000 0.268 91 T C 1.967 176.640 174.700 -0.046 0.000 1.037 91 T CA 1.858 63.925 62.100 -0.055 0.000 1.144 91 T CB -0.687 68.174 68.868 -0.012 0.000 0.864 91 T HN 0.613 nan 8.240 nan 0.000 0.444 92 c N 1.736 120.332 118.600 -0.007 0.000 2.413 92 c HA 0.011 4.571 4.570 -0.016 0.000 0.277 92 c C 3.151 177.186 174.090 -0.092 0.000 1.228 92 c CA 0.879 57.201 56.329 -0.011 0.000 1.731 92 c CB -1.525 41.016 42.510 0.052 0.000 2.042 92 c HN 0.610 nan 8.230 nan 0.000 0.468 93 A N 0.910 123.694 122.820 -0.060 0.000 1.903 93 A HA -0.255 4.055 4.320 -0.016 0.000 0.219 93 A C 2.283 179.875 177.584 0.013 0.000 1.191 93 A CA 2.107 54.128 52.037 -0.028 0.000 0.638 93 A CB -0.760 17.898 19.000 -0.569 0.000 0.823 93 A HN 0.788 nan 8.150 nan 0.000 0.451 94 R N -0.636 119.752 120.500 -0.187 0.000 2.091 94 R HA -0.161 4.169 4.340 -0.016 0.000 0.238 94 R C 2.366 178.632 176.300 -0.056 0.000 1.136 94 R CA 1.624 57.678 56.100 -0.077 0.000 0.959 94 R CB -0.362 29.859 30.300 -0.132 0.000 0.856 94 R HN 0.653 nan 8.270 nan 0.000 0.437 95 K N 1.327 121.677 120.400 -0.084 0.000 1.991 95 K HA -0.162 4.148 4.320 -0.016 0.000 0.212 95 K C 2.055 178.547 176.600 -0.179 0.000 1.049 95 K CA 1.592 57.831 56.287 -0.080 0.000 0.932 95 K CB -0.163 32.321 32.500 -0.027 0.000 0.717 95 K HN 0.054 nan 8.250 nan 0.000 0.441 96 I N 1.179 121.492 120.570 -0.428 0.000 2.151 96 I HA -0.336 3.824 4.170 -0.016 0.000 0.243 96 I C 2.621 178.539 176.117 -0.331 0.000 1.080 96 I CA 1.472 62.308 61.300 -0.773 0.000 1.339 96 I CB -0.358 36.902 38.000 -1.233 0.000 1.039 96 I HN 0.278 nan 8.210 nan 0.000 0.409 97 K N 0.550 120.894 120.400 -0.093 0.000 2.044 97 K HA -0.262 4.049 4.320 -0.016 0.000 0.210 97 K C 2.380 178.819 176.600 -0.269 0.000 1.049 97 K CA 2.060 58.219 56.287 -0.214 0.000 0.927 97 K CB -0.174 32.114 32.500 -0.353 0.000 0.713 97 K HN 0.210 nan 8.250 nan 0.000 0.443 98 S N 0.143 115.739 115.700 -0.173 0.000 2.368 98 S HA -0.152 4.309 4.470 -0.016 0.000 0.225 98 S C 1.869 176.409 174.600 -0.099 0.000 1.030 98 S CA 1.331 59.450 58.200 -0.134 0.000 0.999 98 S CB -0.035 63.118 63.200 -0.078 0.000 0.844 98 S HN 0.409 nan 8.310 nan 0.000 0.459 99 Q N -0.633 119.130 119.800 -0.061 0.000 2.204 99 Q HA 0.111 4.441 4.340 -0.016 0.000 0.198 99 Q C 2.141 178.133 176.000 -0.015 0.000 0.946 99 Q CA 0.873 56.680 55.803 0.005 0.000 0.859 99 Q CB -0.003 28.817 28.738 0.136 0.000 0.946 99 Q HN 0.615 nan 8.270 nan 0.000 0.474 100 Q N -0.849 118.922 119.800 -0.049 0.000 2.353 100 Q HA 0.192 4.522 4.340 -0.016 0.000 0.240 100 Q C 0.089 176.010 176.000 -0.132 0.000 0.868 100 Q CA 0.515 56.279 55.803 -0.064 0.000 0.944 100 Q CB 1.063 29.791 28.738 -0.017 0.000 1.104 100 Q HN 0.300 nan 8.270 nan 0.000 0.531 101 G N -0.094 108.581 108.800 -0.207 0.000 2.710 101 G HA2 -0.292 3.658 3.960 -0.016 0.000 0.668 101 G HA3 -0.292 3.658 3.960 -0.016 0.000 0.668 101 G C -0.264 174.471 174.900 -0.274 0.000 1.320 101 G CA -0.230 44.679 45.100 -0.318 0.000 0.860 101 G HN 0.417 nan 8.290 nan 0.000 0.538 102 W N -0.015 120.984 121.300 -0.502 0.000 2.350 102 W HA -0.053 4.601 4.660 -0.010 0.000 0.289 102 W C 3.048 179.308 176.519 -0.431 0.000 1.215 102 W CA 1.819 58.702 57.345 -0.771 0.000 1.236 102 W CB -0.291 27.834 29.460 -2.225 0.000 1.130 102 W HN 0.925 nan 8.180 nan 0.000 0.541 103 T N -1.905 112.573 114.554 -0.127 0.000 3.025 103 T HA -0.084 4.256 4.350 -0.016 0.000 0.270 103 T C 1.704 176.451 174.700 0.078 0.000 1.126 103 T CA 0.982 63.154 62.100 0.120 0.000 1.105 103 T CB -0.561 68.384 68.868 0.129 0.000 0.884 103 T HN 0.152 nan 8.240 nan 0.000 0.522 104 A N 0.839 123.628 122.820 -0.051 0.000 2.032 104 A HA 0.008 4.318 4.320 -0.016 0.000 0.221 104 A C 1.049 178.448 177.584 -0.308 0.000 1.165 104 A CA 0.374 52.244 52.037 -0.278 0.000 0.645 104 A CB -0.609 17.998 19.000 -0.654 0.000 0.807 104 A HN 0.748 nan 8.150 nan 0.000 0.453 105 W N 0.446 121.802 121.300 0.093 0.000 2.361 105 W HA 0.322 4.973 4.660 -0.015 0.000 0.309 105 W C 1.161 177.777 176.519 0.162 0.000 1.122 105 W CA -0.093 57.343 57.345 0.152 0.000 1.208 105 W CB 0.995 30.566 29.460 0.185 0.000 1.246 105 W HN 0.435 nan 8.180 nan 0.000 0.490 106 S N -0.118 115.757 115.700 0.291 0.000 2.474 106 S HA -0.193 4.267 4.470 -0.016 0.000 0.235 106 S C 1.495 176.177 174.600 0.137 0.000 0.997 106 S CA 1.661 59.968 58.200 0.179 0.000 0.949 106 S CB -0.517 62.766 63.200 0.138 0.000 0.766 106 S HN 0.535 nan 8.310 nan 0.000 0.517 107 T N -3.000 111.712 114.554 0.263 0.000 3.129 107 T HA 0.054 4.394 4.350 -0.016 0.000 0.251 107 T C 1.316 176.075 174.700 0.097 0.000 1.117 107 T CA -0.039 62.181 62.100 0.199 0.000 1.034 107 T CB -0.721 68.337 68.868 0.316 0.000 0.968 107 T HN 0.684 nan 8.240 nan 0.000 0.526 108 W N 3.752 125.042 121.300 -0.018 0.000 2.363 108 W HA -0.213 4.445 4.660 -0.004 0.000 0.296 108 W C 1.850 178.244 176.519 -0.210 0.000 1.212 108 W CA 1.387 58.666 57.345 -0.110 0.000 1.260 108 W CB -0.083 29.393 29.460 0.027 0.000 1.131 108 W HN 0.452 nan 8.180 nan 0.000 0.530 109 K N -0.472 119.671 120.400 -0.428 0.000 2.286 109 K HA -0.263 4.047 4.320 -0.016 0.000 0.203 109 K C 1.376 177.560 176.600 -0.693 0.000 1.045 109 K CA 1.892 57.801 56.287 -0.629 0.000 0.935 109 K CB -1.190 30.991 32.500 -0.531 0.000 0.737 109 K HN 0.181 nan 8.250 nan 0.000 0.460 110 Y N 0.240 120.297 120.300 -0.405 0.000 2.519 110 Y HA 0.075 4.612 4.550 -0.021 0.000 0.287 110 Y C 1.604 177.276 175.900 -0.380 0.000 1.128 110 Y CA -0.355 57.504 58.100 -0.401 0.000 1.282 110 Y CB 0.164 38.239 38.460 -0.641 0.000 1.027 110 Y HN 0.167 nan 8.280 nan 0.000 0.551 111 c N -0.680 117.686 118.600 -0.389 0.000 3.243 111 c HA 0.181 4.742 4.570 -0.016 0.000 0.286 111 c C 1.937 175.567 174.090 -0.766 0.000 1.373 111 c CA 0.371 56.476 56.329 -0.373 0.000 1.749 111 c CB -1.220 41.182 42.510 -0.180 0.000 2.313 111 c HN 0.500 nan 8.230 nan 0.000 0.644 112 S N -0.272 114.785 115.700 -1.071 0.000 2.577 112 S HA 0.333 4.793 4.470 -0.016 0.000 0.219 112 S C 0.795 175.054 174.600 -0.568 0.000 0.962 112 S CA 0.345 57.708 58.200 -1.395 0.000 0.921 112 S CB 0.294 62.412 63.200 -1.803 0.000 0.789 112 S HN 0.532 nan 8.310 nan 0.000 0.497 113 G N 0.805 109.377 108.800 -0.380 0.000 2.736 113 G HA2 0.480 4.431 3.960 -0.016 0.000 0.229 113 G HA3 0.480 4.431 3.960 -0.016 0.000 0.229 113 G C -0.744 174.077 174.900 -0.132 0.000 1.380 113 G CA -0.749 44.229 45.100 -0.204 0.000 1.040 113 G HN 0.240 nan 8.290 nan 0.000 0.568 114 S N 0.211 115.861 115.700 -0.082 0.000 3.072 114 S HA 0.354 4.814 4.470 -0.016 0.000 0.306 114 S C 0.443 175.021 174.600 -0.038 0.000 1.207 114 S CA -0.463 57.708 58.200 -0.048 0.000 1.008 114 S CB -1.303 61.878 63.200 -0.031 0.000 1.390 114 S HN 0.304 nan 8.310 nan 0.000 0.523 115 L N 4.635 125.836 121.223 -0.037 0.000 2.456 115 L HA 0.435 4.766 4.340 -0.016 0.000 0.257 115 L C -1.661 175.213 176.870 0.006 0.000 1.162 115 L CA -2.089 52.741 54.840 -0.017 0.000 0.808 115 L CB -0.190 41.857 42.059 -0.021 0.000 1.136 115 L HN 0.347 nan 8.230 nan 0.000 0.466 116 P HA 0.063 nan 4.420 nan 0.000 0.269 116 P C -0.660 176.665 177.300 0.042 0.000 1.209 116 P CA -0.469 62.647 63.100 0.027 0.000 0.776 116 P CB 0.486 32.204 31.700 0.030 0.000 0.876 117 S N 1.373 117.098 115.700 0.042 0.000 2.563 117 S HA 0.002 4.462 4.470 -0.016 0.000 0.284 117 S C 0.969 175.620 174.600 0.085 0.000 1.331 117 S CA -0.374 57.861 58.200 0.059 0.000 1.047 117 S CB 0.126 63.355 63.200 0.048 0.000 0.859 117 S HN 0.351 nan 8.310 nan 0.000 0.514 118 I N 1.801 122.446 120.570 0.125 0.000 3.428 118 I HA 0.048 4.209 4.170 -0.016 0.000 0.286 118 I C 1.413 177.682 176.117 0.253 0.000 1.287 118 I CA 0.248 61.663 61.300 0.191 0.000 1.396 118 I CB -0.793 37.373 38.000 0.277 0.000 1.062 118 I HN 0.634 nan 8.210 nan 0.000 0.471 119 N N 1.340 120.149 118.700 0.183 0.000 2.192 119 N HA -0.213 4.518 4.740 -0.016 0.000 0.188 119 N C 1.422 177.034 175.510 0.170 0.000 1.013 119 N CA 1.672 54.836 53.050 0.189 0.000 0.863 119 N CB -0.509 38.028 38.487 0.083 0.000 0.990 119 N HN 0.556 nan 8.380 nan 0.000 0.430 120 D N -0.430 120.026 120.400 0.092 0.000 2.350 120 D HA -0.071 4.560 4.640 -0.016 0.000 0.216 120 D C 0.997 177.285 176.300 -0.021 0.000 0.968 120 D CA 0.367 54.388 54.000 0.035 0.000 0.894 120 D CB -0.617 40.193 40.800 0.016 0.000 0.909 120 D HN 0.211 nan 8.370 nan 0.000 0.520 121 c N -0.251 118.313 118.600 -0.060 0.000 2.618 121 c HA 0.266 4.826 4.570 -0.016 0.000 0.264 121 c C 0.628 174.347 174.090 -0.617 0.000 1.334 121 c CA -0.479 55.650 56.329 -0.334 0.000 1.731 121 c CB -1.538 40.699 42.510 -0.455 0.000 1.852 121 c HN 0.118 nan 8.230 nan 0.000 0.566 122 F N 0.000 119.915 119.950 -0.058 0.000 2.286 122 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 122 F CA 0.000 57.950 58.000 -0.082 0.000 1.383 122 F CB 0.000 38.909 39.000 -0.151 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574