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 2fbd_1_A 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 0.000 176.594 176.600 -0.010 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 2 T N 2.182 116.698 114.554 -0.064 0.000 3.032 2 T HA 0.469 4.785 4.350 -0.056 0.000 0.312 2 T C -0.768 173.885 174.700 -0.078 0.000 1.078 2 T CA -0.551 61.564 62.100 0.026 0.000 1.028 2 T CB 0.715 69.608 68.868 0.041 0.000 1.091 2 T HN 0.269 nan 8.240 nan 0.000 0.457 3 F N 2.141 122.083 119.950 -0.013 0.000 2.362 3 F HA 0.606 5.099 4.527 -0.055 0.000 0.311 3 F C 1.604 177.231 175.800 -0.287 0.000 1.161 3 F CA -0.302 57.622 58.000 -0.127 0.000 1.085 3 F CB 1.032 39.956 39.000 -0.128 0.000 1.311 3 F HN 0.598 nan 8.300 nan 0.000 0.524 4 T N -2.181 112.256 114.554 -0.195 0.000 2.938 4 T HA 0.346 4.663 4.350 -0.056 0.000 0.285 4 T C 1.021 175.314 174.700 -0.680 0.000 1.028 4 T CA -0.853 60.972 62.100 -0.458 0.000 1.005 4 T CB 1.614 70.347 68.868 -0.224 0.000 1.157 4 T HN 0.654 nan 8.240 nan 0.000 0.550 5 R N -0.545 119.549 120.500 -0.676 0.000 2.096 5 R HA -0.107 4.200 4.340 -0.056 0.000 0.240 5 R C 2.046 178.239 176.300 -0.179 0.000 1.139 5 R CA 2.157 58.029 56.100 -0.379 0.000 0.952 5 R CB -0.986 29.261 30.300 -0.089 0.000 0.854 5 R HN 0.763 nan 8.270 nan 0.000 0.436 6 c N 0.369 118.875 118.600 -0.157 0.000 2.450 6 c HA 0.013 4.549 4.570 -0.056 0.000 0.279 6 c C 3.043 177.049 174.090 -0.139 0.000 1.335 6 c CA 0.909 57.147 56.329 -0.152 0.000 1.749 6 c CB -0.603 41.810 42.510 -0.163 0.000 1.963 6 c HN 0.770 nan 8.230 nan 0.000 0.501 7 S N 1.161 116.818 115.700 -0.072 0.000 2.368 7 S HA -0.147 4.290 4.470 -0.056 0.000 0.224 7 S C 1.746 176.461 174.600 0.192 0.000 1.029 7 S CA 1.286 59.518 58.200 0.053 0.000 0.988 7 S CB -0.671 62.562 63.200 0.056 0.000 0.838 7 S HN 0.443 nan 8.310 nan 0.000 0.462 8 L N 2.329 123.629 121.223 0.128 0.000 2.017 8 L HA 0.176 4.482 4.340 -0.056 0.000 0.208 8 L C 2.723 179.578 176.870 -0.024 0.000 1.073 8 L CA 1.746 56.514 54.840 -0.121 0.000 0.745 8 L CB -1.378 40.549 42.059 -0.220 0.000 0.894 8 L HN 0.351 nan 8.230 nan 0.000 0.432 9 A N -0.379 122.453 122.820 0.021 0.000 1.883 9 A HA -0.246 4.041 4.320 -0.056 0.000 0.217 9 A C 2.425 180.093 177.584 0.141 0.000 1.186 9 A CA 1.959 54.069 52.037 0.122 0.000 0.624 9 A CB -0.578 18.487 19.000 0.108 0.000 0.822 9 A HN 0.505 nan 8.150 nan 0.000 0.444 10 R N -0.439 120.013 120.500 -0.080 0.000 2.083 10 R HA -0.136 4.171 4.340 -0.056 0.000 0.237 10 R C 2.230 178.626 176.300 0.161 0.000 1.137 10 R CA 1.692 57.759 56.100 -0.054 0.000 0.951 10 R CB -0.341 29.862 30.300 -0.162 0.000 0.851 10 R HN 0.671 nan 8.270 nan 0.000 0.434 11 E N 0.192 120.462 120.200 0.117 0.000 2.072 11 E HA -0.172 4.145 4.350 -0.056 0.000 0.191 11 E C 2.088 178.742 176.600 0.091 0.000 0.985 11 E CA 1.188 57.660 56.400 0.120 0.000 0.801 11 E CB -0.026 29.763 29.700 0.149 0.000 0.750 11 E HN 0.351 nan 8.360 nan 0.000 0.452 12 M N -0.203 119.442 119.600 0.076 0.000 2.132 12 M HA -0.174 4.273 4.480 -0.056 0.000 0.263 12 M C 2.287 178.652 176.300 0.108 0.000 1.065 12 M CA 1.268 56.590 55.300 0.037 0.000 1.122 12 M CB -0.365 32.241 32.600 0.010 0.000 1.365 12 M HN 0.149 nan 8.290 nan 0.000 0.411 13 Y N 1.188 121.572 120.300 0.141 0.000 2.165 13 Y HA -0.251 4.294 4.550 -0.009 0.000 0.286 13 Y C 2.400 178.369 175.900 0.115 0.000 1.155 13 Y CA 1.767 59.973 58.100 0.176 0.000 1.164 13 Y CB -0.452 38.246 38.460 0.398 0.000 0.978 13 Y HN 0.178 nan 8.280 nan 0.000 0.513 14 A N 0.034 122.941 122.820 0.145 0.000 1.972 14 A HA -0.146 4.140 4.320 -0.056 0.000 0.219 14 A C 2.081 179.623 177.584 -0.070 0.000 1.169 14 A CA 1.789 53.840 52.037 0.024 0.000 0.635 14 A CB -1.067 17.996 19.000 0.105 0.000 0.810 14 A HN 0.545 nan 8.150 nan 0.000 0.446 15 L N -1.530 119.663 121.223 -0.050 0.000 2.591 15 L HA 0.227 4.533 4.340 -0.056 0.000 0.228 15 L C 1.541 178.346 176.870 -0.108 0.000 1.133 15 L CA 0.561 55.361 54.840 -0.067 0.000 0.880 15 L CB 0.032 42.061 42.059 -0.050 0.000 1.033 15 L HN 0.589 nan 8.230 nan 0.000 0.450 16 G N -0.605 108.097 108.800 -0.165 0.000 2.175 16 G HA2 -0.205 3.722 3.960 -0.056 0.000 0.182 16 G HA3 -0.205 3.722 3.960 -0.056 0.000 0.182 16 G C 0.102 174.923 174.900 -0.132 0.000 1.003 16 G CA -0.326 44.666 45.100 -0.180 0.000 0.666 16 G HN 0.018 nan 8.290 nan 0.000 0.506 17 V N 3.420 123.280 119.914 -0.089 0.000 2.508 17 V HA 0.398 4.484 4.120 -0.056 0.000 0.281 17 V C -1.086 175.068 176.094 0.101 0.000 1.041 17 V CA -1.085 61.215 62.300 0.001 0.000 1.016 17 V CB 1.193 32.997 31.823 -0.032 0.000 0.984 17 V HN 0.251 nan 8.190 nan 0.000 0.478 18 P HA 0.157 nan 4.420 nan 0.000 0.271 18 P C 0.438 177.878 177.300 0.232 0.000 1.218 18 P CA -0.297 62.901 63.100 0.163 0.000 0.780 18 P CB 0.898 32.669 31.700 0.119 0.000 0.901 19 K N 1.120 121.638 120.400 0.195 0.000 2.103 19 K HA -0.133 4.154 4.320 -0.056 0.000 0.207 19 K C 2.022 178.689 176.600 0.110 0.000 1.048 19 K CA 2.112 58.442 56.287 0.072 0.000 0.930 19 K CB -0.484 31.895 32.500 -0.203 0.000 0.716 19 K HN 0.571 nan 8.250 nan 0.000 0.444 20 S N 0.831 116.596 115.700 0.108 0.000 2.500 20 S HA -0.137 4.300 4.470 -0.056 0.000 0.239 20 S C 1.465 176.167 174.600 0.171 0.000 0.989 20 S CA 1.064 59.331 58.200 0.112 0.000 0.951 20 S CB -0.121 63.135 63.200 0.092 0.000 0.759 20 S HN 0.338 nan 8.310 nan 0.000 0.523 21 E N 0.407 120.759 120.200 0.253 0.000 2.460 21 E HA 0.267 4.584 4.350 -0.056 0.000 0.200 21 E C 1.647 178.473 176.600 0.377 0.000 1.011 21 E CA -0.015 56.596 56.400 0.352 0.000 0.912 21 E CB -0.052 29.961 29.700 0.523 0.000 0.953 21 E HN 0.477 nan 8.360 nan 0.000 0.494 22 L N 1.159 122.604 121.223 0.370 0.000 2.046 22 L HA -0.109 4.197 4.340 -0.056 0.000 0.208 22 L C -0.669 176.369 176.870 0.280 0.000 1.077 22 L CA 1.308 56.391 54.840 0.404 0.000 0.747 22 L CB -1.393 40.890 42.059 0.374 0.000 0.896 22 L HN 0.072 nan 8.230 nan 0.000 0.432 23 P HA -0.190 nan 4.420 nan 0.000 0.215 23 P C 1.394 178.708 177.300 0.024 0.000 1.153 23 P CA 1.206 64.365 63.100 0.098 0.000 0.853 23 P CB 0.074 31.806 31.700 0.052 0.000 0.788 24 Q N -1.767 117.971 119.800 -0.104 0.000 2.050 24 Q HA -0.157 4.150 4.340 -0.056 0.000 0.202 24 Q C 2.082 177.882 176.000 -0.334 0.000 0.980 24 Q CA 1.773 57.332 55.803 -0.406 0.000 0.840 24 Q CB -1.187 26.951 28.738 -1.001 0.000 0.898 24 Q HN 0.366 nan 8.270 nan 0.000 0.424 25 W N 0.404 121.679 121.300 -0.041 0.000 2.338 25 W HA -0.220 4.391 4.660 -0.082 0.000 0.304 25 W C 2.527 179.139 176.519 0.155 0.000 1.212 25 W CA 1.569 58.952 57.345 0.062 0.000 1.264 25 W CB -0.587 28.955 29.460 0.137 0.000 1.142 25 W HN 0.310 nan 8.180 nan 0.000 0.512 26 T N -3.496 111.296 114.554 0.396 0.000 2.857 26 T HA -0.251 4.066 4.350 -0.056 0.000 0.266 26 T C 1.772 176.631 174.700 0.266 0.000 1.048 26 T CA 1.233 63.565 62.100 0.387 0.000 1.139 26 T CB -1.159 67.914 68.868 0.342 0.000 0.874 26 T HN 0.296 nan 8.240 nan 0.000 0.455 27 c N 0.895 119.588 118.600 0.154 0.000 2.432 27 c HA 0.085 4.621 4.570 -0.056 0.000 0.277 27 c C 2.633 176.810 174.090 0.145 0.000 1.249 27 c CA 0.396 56.791 56.329 0.110 0.000 1.725 27 c CB -1.543 40.994 42.510 0.045 0.000 2.028 27 c HN 0.647 nan 8.230 nan 0.000 0.477 28 I N 1.359 121.987 120.570 0.097 0.000 2.179 28 I HA -0.166 3.971 4.170 -0.056 0.000 0.242 28 I C 2.898 179.095 176.117 0.134 0.000 1.088 28 I CA 1.683 63.039 61.300 0.094 0.000 1.357 28 I CB -0.621 37.308 38.000 -0.118 0.000 1.051 28 I HN 0.422 nan 8.210 nan 0.000 0.409 29 A N 0.217 123.138 122.820 0.169 0.000 1.908 29 A HA -0.293 3.993 4.320 -0.056 0.000 0.218 29 A C 2.293 179.683 177.584 -0.324 0.000 1.181 29 A CA 2.101 54.129 52.037 -0.014 0.000 0.627 29 A CB -0.706 18.308 19.000 0.022 0.000 0.818 29 A HN 0.519 nan 8.150 nan 0.000 0.445 30 E N -1.109 118.769 120.200 -0.535 0.000 2.058 30 E HA -0.253 4.064 4.350 -0.056 0.000 0.194 30 E C 1.966 178.288 176.600 -0.464 0.000 0.997 30 E CA 1.308 57.187 56.400 -0.869 0.000 0.801 30 E CB -0.243 29.064 29.700 -0.656 0.000 0.746 30 E HN 0.774 nan 8.360 nan 0.000 0.450 31 H N -0.095 118.849 119.070 -0.211 0.000 2.357 31 H HA -0.052 4.469 4.556 -0.059 0.000 0.301 31 H C 2.119 177.421 175.328 -0.044 0.000 1.082 31 H CA 1.264 57.237 56.048 -0.126 0.000 1.342 31 H CB 0.255 29.986 29.762 -0.052 0.000 1.389 31 H HN 0.223 nan 8.280 nan 0.000 0.511 32 E N 0.392 120.671 120.200 0.133 0.000 2.072 32 E HA -0.076 4.241 4.350 -0.056 0.000 0.190 32 E C 1.919 178.558 176.600 0.066 0.000 0.982 32 E CA 1.441 57.938 56.400 0.162 0.000 0.803 32 E CB 0.061 29.912 29.700 0.252 0.000 0.755 32 E HN 0.466 nan 8.360 nan 0.000 0.453 33 S N -1.708 113.976 115.700 -0.025 0.000 2.817 33 S HA 0.136 4.573 4.470 -0.056 0.000 0.262 33 S C 0.448 175.001 174.600 -0.078 0.000 1.051 33 S CA 0.210 58.389 58.200 -0.035 0.000 1.185 33 S CB 0.607 63.788 63.200 -0.032 0.000 1.152 33 S HN -0.037 nan 8.310 nan 0.000 0.653 34 S N 1.272 116.857 115.700 -0.192 0.000 3.581 34 S HA -0.231 4.206 4.470 -0.056 0.000 0.354 34 S C -0.020 174.532 174.600 -0.080 0.000 1.059 34 S CA 0.944 58.999 58.200 -0.241 0.000 1.060 34 S CB -2.388 60.759 63.200 -0.089 0.000 0.908 34 S HN 1.015 nan 8.310 nan 0.000 0.475 35 Y N -2.850 117.445 120.300 -0.008 0.000 4.798 35 Y HA -0.275 4.240 4.550 -0.059 0.000 0.237 35 Y C 0.774 176.719 175.900 0.074 0.000 1.017 35 Y CA 0.915 59.025 58.100 0.016 0.000 2.010 35 Y CB -1.913 36.598 38.460 0.084 0.000 1.582 35 Y HN 0.526 nan 8.280 nan 0.000 0.621 36 R N 0.570 121.154 120.500 0.139 0.000 2.390 36 R HA 0.347 4.654 4.340 -0.056 0.000 0.291 36 R C 1.397 177.753 176.300 0.093 0.000 1.070 36 R CA 0.529 56.698 56.100 0.115 0.000 1.014 36 R CB 0.771 31.108 30.300 0.062 0.000 1.007 36 R HN 0.367 nan 8.270 nan 0.000 0.466 37 T N -1.750 112.879 114.554 0.126 0.000 3.035 37 T HA -0.109 4.207 4.350 -0.056 0.000 0.259 37 T C 1.089 175.839 174.700 0.084 0.000 1.078 37 T CA 0.917 63.081 62.100 0.106 0.000 1.132 37 T CB -0.200 68.768 68.868 0.166 0.000 0.900 37 T HN 0.773 nan 8.240 nan 0.000 0.480 38 N N 0.761 119.505 118.700 0.073 0.000 2.268 38 N HA 0.226 4.933 4.740 -0.056 0.000 0.204 38 N C 0.034 175.573 175.510 0.048 0.000 1.124 38 N CA -0.487 52.604 53.050 0.068 0.000 0.838 38 N CB 0.376 38.896 38.487 0.055 0.000 0.994 38 N HN 0.234 nan 8.380 nan 0.000 0.489 39 V N 1.448 121.383 119.914 0.034 0.000 2.498 39 V HA 0.274 4.361 4.120 -0.056 0.000 0.279 39 V C -0.333 175.723 176.094 -0.062 0.000 1.048 39 V CA -0.444 61.854 62.300 -0.003 0.000 0.967 39 V CB 1.341 33.166 31.823 0.004 0.000 0.988 39 V HN 0.035 nan 8.190 nan 0.000 0.473 40 V N 7.150 126.984 119.914 -0.133 0.000 2.370 40 V HA 0.588 4.675 4.120 -0.056 0.000 0.283 40 V C 0.944 176.925 176.094 -0.188 0.000 1.023 40 V CA -0.047 62.058 62.300 -0.326 0.000 0.857 40 V CB 1.134 32.706 31.823 -0.419 0.000 0.985 40 V HN 1.042 nan 8.190 nan 0.000 0.443 41 G N 5.667 114.372 108.800 -0.159 0.000 2.667 41 G HA2 0.386 4.313 3.960 -0.056 0.000 0.250 41 G HA3 0.386 4.313 3.960 -0.056 0.000 0.250 41 G C -2.319 172.554 174.900 -0.045 0.000 1.212 41 G CA -0.819 44.249 45.100 -0.054 0.000 0.874 41 G HN 0.581 nan 8.290 nan 0.000 0.561 42 P HA 0.081 nan 4.420 nan 0.000 0.267 42 P C 0.281 177.589 177.300 0.012 0.000 1.200 42 P CA 0.003 63.105 63.100 0.003 0.000 0.772 42 P CB 0.225 31.936 31.700 0.018 0.000 0.855 43 T N 3.453 118.016 114.554 0.014 0.000 2.908 43 T HA 0.043 4.359 4.350 -0.056 0.000 0.301 43 T C 0.745 175.466 174.700 0.035 0.000 1.019 43 T CA 0.094 62.210 62.100 0.026 0.000 1.152 43 T CB -0.389 68.494 68.868 0.026 0.000 0.966 43 T HN 0.366 nan 8.240 nan 0.000 0.540 44 N N 1.483 120.211 118.700 0.046 0.000 2.347 44 N HA 0.057 4.764 4.740 -0.056 0.000 0.253 44 N C 1.757 177.286 175.510 0.031 0.000 1.274 44 N CA -0.109 52.970 53.050 0.048 0.000 0.941 44 N CB 0.505 39.031 38.487 0.066 0.000 1.200 44 N HN 0.685 nan 8.380 nan 0.000 0.514 45 S N 0.308 116.026 115.700 0.029 0.000 2.400 45 S HA -0.206 4.231 4.470 -0.056 0.000 0.232 45 S C 1.062 175.663 174.600 0.000 0.000 1.025 45 S CA 1.262 59.472 58.200 0.016 0.000 0.993 45 S CB -0.411 62.800 63.200 0.019 0.000 0.808 45 S HN 0.739 nan 8.310 nan 0.000 0.478 46 N N 1.303 119.997 118.700 -0.010 0.000 2.370 46 N HA 0.205 4.912 4.740 -0.056 0.000 0.198 46 N C 1.206 176.688 175.510 -0.046 0.000 1.156 46 N CA 0.702 53.721 53.050 -0.051 0.000 0.839 46 N CB -0.464 37.958 38.487 -0.107 0.000 0.989 46 N HN 0.687 nan 8.380 nan 0.000 0.468 47 G N -0.264 108.533 108.800 -0.006 0.000 2.179 47 G HA2 -0.324 3.602 3.960 -0.056 0.000 0.260 47 G HA3 -0.324 3.602 3.960 -0.056 0.000 0.260 47 G C 0.163 175.086 174.900 0.039 0.000 0.977 47 G CA 0.590 45.698 45.100 0.014 0.000 0.641 47 G HN 0.878 nan 8.290 nan 0.000 0.533 48 S N -0.589 115.137 115.700 0.042 0.000 2.645 48 S HA 0.709 5.146 4.470 -0.056 0.000 0.266 48 S C -0.062 174.606 174.600 0.114 0.000 1.258 48 S CA 0.185 58.443 58.200 0.095 0.000 0.990 48 S CB 1.657 64.918 63.200 0.101 0.000 0.967 48 S HN 0.497 nan 8.310 nan 0.000 0.556 49 N N -0.095 118.709 118.700 0.174 0.000 2.284 49 N HA 0.491 5.198 4.740 -0.056 0.000 0.289 49 N C -2.043 173.593 175.510 0.210 0.000 1.179 49 N CA -0.799 52.324 53.050 0.122 0.000 0.774 49 N CB 1.610 40.114 38.487 0.028 0.000 1.548 49 N HN 0.608 nan 8.380 nan 0.000 0.473 50 D N 0.443 120.892 120.400 0.081 0.000 2.252 50 D HA 0.317 4.923 4.640 -0.056 0.000 0.245 50 D C -0.989 175.313 176.300 0.004 0.000 1.009 50 D CA -0.015 54.103 54.000 0.197 0.000 0.870 50 D CB 1.562 42.476 40.800 0.190 0.000 1.251 50 D HN 0.356 nan 8.370 nan 0.000 0.460 51 Y N 0.069 120.466 120.300 0.163 0.000 2.376 51 Y HA 0.485 5.001 4.550 -0.057 0.000 0.340 51 Y C 1.022 177.007 175.900 0.142 0.000 0.965 51 Y CA -0.096 58.085 58.100 0.135 0.000 1.078 51 Y CB 2.024 40.559 38.460 0.125 0.000 1.193 51 Y HN 0.695 nan 8.280 nan 0.000 0.452 52 G N 2.147 111.062 108.800 0.192 0.000 2.681 52 G HA2 -0.290 3.637 3.960 -0.056 0.000 0.220 52 G HA3 -0.290 3.637 3.960 -0.056 0.000 0.220 52 G C 0.661 175.601 174.900 0.066 0.000 1.353 52 G CA -0.124 45.061 45.100 0.142 0.000 0.872 52 G HN 0.856 nan 8.290 nan 0.000 0.557 53 I N -0.881 119.649 120.570 -0.066 0.000 2.335 53 I HA 0.007 4.143 4.170 -0.056 0.000 0.251 53 I C 1.863 177.759 176.117 -0.367 0.000 1.129 53 I CA 1.814 62.940 61.300 -0.290 0.000 1.402 53 I CB -0.142 37.538 38.000 -0.533 0.000 1.069 53 I HN 0.371 nan 8.210 nan 0.000 0.424 54 F N 0.652 120.711 119.950 0.181 0.000 2.653 54 F HA 0.257 4.747 4.527 -0.063 0.000 0.304 54 F C 0.582 176.649 175.800 0.446 0.000 1.092 54 F CA -0.555 57.626 58.000 0.301 0.000 1.279 54 F CB -0.210 38.998 39.000 0.347 0.000 1.044 54 F HN -0.038 nan 8.300 nan 0.000 0.564 55 Q N 1.266 121.308 119.800 0.403 0.000 2.448 55 Q HA -0.200 4.107 4.340 -0.056 0.000 0.356 55 Q C -0.353 175.879 176.000 0.387 0.000 1.430 55 Q CA 0.648 56.659 55.803 0.346 0.000 1.011 55 Q CB -1.629 27.290 28.738 0.303 0.000 1.203 55 Q HN 0.483 nan 8.270 nan 0.000 0.351 56 I N 1.178 121.980 120.570 0.386 0.000 2.365 56 I HA 0.138 4.275 4.170 -0.056 0.000 0.291 56 I C 1.235 177.603 176.117 0.419 0.000 1.004 56 I CA -0.287 61.210 61.300 0.327 0.000 1.311 56 I CB 0.901 39.069 38.000 0.280 0.000 1.401 56 I HN 0.193 nan 8.210 nan 0.000 0.491 57 N N 5.393 124.393 118.700 0.501 0.000 2.513 57 N HA -0.029 4.678 4.740 -0.056 0.000 0.268 57 N C 0.550 176.310 175.510 0.416 0.000 1.180 57 N CA -0.173 53.174 53.050 0.495 0.000 0.948 57 N CB 0.767 39.580 38.487 0.543 0.000 1.083 57 N HN 0.632 nan 8.380 nan 0.000 0.455 58 N N 3.381 122.274 118.700 0.322 0.000 2.383 58 N HA -0.138 4.568 4.740 -0.056 0.000 0.192 58 N C 0.741 176.284 175.510 0.056 0.000 1.141 58 N CA 0.455 53.602 53.050 0.161 0.000 0.851 58 N CB -0.324 38.275 38.487 0.186 0.000 0.976 58 N HN 0.623 nan 8.380 nan 0.000 0.465 59 Y N -0.345 119.894 120.300 -0.103 0.000 2.503 59 Y HA 0.166 4.682 4.550 -0.056 0.000 0.277 59 Y C 0.758 176.402 175.900 -0.425 0.000 1.102 59 Y CA 0.784 58.696 58.100 -0.312 0.000 1.261 59 Y CB 0.254 38.455 38.460 -0.432 0.000 1.096 59 Y HN -0.077 nan 8.280 nan 0.000 0.546 60 Y N -3.309 116.896 120.300 -0.157 0.000 2.559 60 Y HA 0.089 4.606 4.550 -0.055 0.000 0.279 60 Y C 1.164 176.604 175.900 -0.767 0.000 1.117 60 Y CA 0.400 58.139 58.100 -0.602 0.000 1.263 60 Y CB -0.417 37.385 38.460 -1.097 0.000 1.230 60 Y HN 0.058 nan 8.280 nan 0.000 0.528 61 W N -1.150 120.208 121.300 0.097 0.000 2.866 61 W HA 0.294 4.924 4.660 -0.049 0.000 0.258 61 W C 0.272 176.749 176.519 -0.070 0.000 1.183 61 W CA -0.086 57.261 57.345 0.003 0.000 1.451 61 W CB 0.294 29.775 29.460 0.035 0.000 0.959 61 W HN -0.067 nan 8.180 nan 0.000 0.622 62 c N -0.154 118.506 118.600 0.101 0.000 2.802 62 c HA 0.712 5.249 4.570 -0.056 0.000 0.307 62 c C -0.357 173.655 174.090 -0.130 0.000 1.222 62 c CA -1.165 55.149 56.329 -0.026 0.000 1.580 62 c CB 1.069 43.550 42.510 -0.049 0.000 2.119 62 c HN 0.148 nan 8.230 nan 0.000 0.479 63 Q N 2.079 121.791 119.800 -0.146 0.000 2.314 63 Q HA 0.518 4.824 4.340 -0.056 0.000 0.257 63 Q C -2.544 173.355 176.000 -0.168 0.000 0.975 63 Q CA -1.471 54.229 55.803 -0.172 0.000 0.933 63 Q CB 0.648 29.304 28.738 -0.137 0.000 1.195 63 Q HN 0.609 nan 8.270 nan 0.000 0.426 64 P HA -0.046 nan 4.420 nan 0.000 0.265 64 P C 0.128 177.382 177.300 -0.077 0.000 1.193 64 P CA 0.286 63.319 63.100 -0.111 0.000 0.765 64 P CB 0.871 32.545 31.700 -0.044 0.000 0.823 65 S N 2.480 118.147 115.700 -0.055 0.000 2.419 65 S HA -0.195 4.242 4.470 -0.056 0.000 0.233 65 S C 1.339 175.932 174.600 -0.012 0.000 1.016 65 S CA 1.290 59.473 58.200 -0.029 0.000 0.974 65 S CB -1.176 62.018 63.200 -0.010 0.000 0.786 65 S HN 0.545 nan 8.310 nan 0.000 0.492 66 N N 1.627 120.327 118.700 -0.001 0.000 2.571 66 N HA 0.168 4.874 4.740 -0.056 0.000 0.189 66 N C 1.365 176.876 175.510 0.001 0.000 1.154 66 N CA 0.940 53.995 53.050 0.009 0.000 0.907 66 N CB -0.987 37.516 38.487 0.026 0.000 0.977 66 N HN 0.659 nan 8.380 nan 0.000 0.449 67 G N -0.378 108.412 108.800 -0.017 0.000 2.179 67 G HA2 -0.396 3.531 3.960 -0.056 0.000 0.260 67 G HA3 -0.396 3.531 3.960 -0.056 0.000 0.260 67 G C 0.176 175.067 174.900 -0.015 0.000 0.977 67 G CA 0.201 45.287 45.100 -0.022 0.000 0.641 67 G HN 0.626 nan 8.290 nan 0.000 0.533 68 R N -0.419 120.079 120.500 -0.003 0.000 2.640 68 R HA 0.354 4.661 4.340 -0.056 0.000 0.270 68 R C 0.655 176.949 176.300 -0.009 0.000 1.024 68 R CA -0.416 55.699 56.100 0.025 0.000 1.085 68 R CB -0.029 30.298 30.300 0.045 0.000 0.963 68 R HN 0.273 nan 8.270 nan 0.000 0.426 69 F N 2.375 122.264 119.950 -0.100 0.000 2.607 69 F HA 0.056 4.550 4.527 -0.055 0.000 0.374 69 F C 0.055 175.668 175.800 -0.311 0.000 1.104 69 F CA 1.118 58.995 58.000 -0.205 0.000 1.296 69 F CB 0.686 39.545 39.000 -0.236 0.000 1.085 69 F HN 0.346 nan 8.300 nan 0.000 0.584 70 S N 4.320 119.136 115.700 -1.474 0.000 2.541 70 S HA 0.318 4.754 4.470 -0.056 0.000 0.271 70 S C 0.060 173.650 174.600 -1.684 0.000 1.133 70 S CA -0.725 56.672 58.200 -1.339 0.000 0.876 70 S CB 0.687 63.513 63.200 -0.624 0.000 1.105 70 S HN 0.597 nan 8.310 nan 0.000 0.470 71 Y N 2.676 122.327 120.300 -1.082 0.000 2.497 71 Y HA 0.074 4.590 4.550 -0.055 0.000 0.292 71 Y C 1.657 177.293 175.900 -0.440 0.000 1.137 71 Y CA 1.344 59.079 58.100 -0.609 0.000 1.285 71 Y CB -0.252 37.989 38.460 -0.365 0.000 0.991 71 Y HN 0.849 nan 8.280 nan 0.000 0.556 72 N N 1.203 119.713 118.700 -0.317 0.000 2.698 72 N HA -0.273 4.433 4.740 -0.056 0.000 0.258 72 N C 0.817 176.201 175.510 -0.211 0.000 0.978 72 N CA 0.847 53.776 53.050 -0.202 0.000 0.777 72 N CB -0.859 37.520 38.487 -0.180 0.000 0.907 72 N HN 0.439 nan 8.380 nan 0.000 0.543 73 E N -0.576 119.496 120.200 -0.213 0.000 2.204 73 E HA 0.050 4.366 4.350 -0.056 0.000 0.194 73 E C 1.288 177.599 176.600 -0.481 0.000 0.989 73 E CA 1.554 57.781 56.400 -0.289 0.000 0.824 73 E CB -0.403 29.182 29.700 -0.191 0.000 0.756 73 E HN 0.616 nan 8.360 nan 0.000 0.477 74 c N 0.086 118.591 118.600 -0.159 0.000 2.562 74 c HA 0.123 4.660 4.570 -0.056 0.000 0.266 74 c C -0.015 173.973 174.090 -0.171 0.000 1.382 74 c CA 0.621 56.873 56.329 -0.128 0.000 1.742 74 c CB -1.883 40.672 42.510 0.075 0.000 1.812 74 c HN 0.618 nan 8.230 nan 0.000 0.559 75 H N -0.694 118.409 119.070 0.056 0.000 2.750 75 H HA -0.056 4.467 4.556 -0.056 0.000 0.327 75 H C -0.671 174.661 175.328 0.007 0.000 1.199 75 H CA 0.485 56.541 56.048 0.014 0.000 1.149 75 H CB -1.932 27.839 29.762 0.015 0.000 1.543 75 H HN 0.479 nan 8.280 nan 0.000 0.427 76 L N -2.924 118.331 121.223 0.054 0.000 2.568 76 L HA 0.697 5.004 4.340 -0.056 0.000 0.257 76 L C 0.101 176.957 176.870 -0.023 0.000 1.024 76 L CA -0.861 53.994 54.840 0.026 0.000 0.854 76 L CB 1.320 43.399 42.059 0.033 0.000 1.460 76 L HN 0.116 nan 8.230 nan 0.000 0.409 77 S N -1.363 114.316 115.700 -0.035 0.000 2.585 77 S HA 0.240 4.676 4.470 -0.056 0.000 0.273 77 S C 1.034 175.557 174.600 -0.128 0.000 1.339 77 S CA -0.123 58.029 58.200 -0.080 0.000 1.028 77 S CB 0.920 64.086 63.200 -0.058 0.000 0.906 77 S HN 0.802 nan 8.310 nan 0.000 0.528 78 c N 1.144 119.586 118.600 -0.264 0.000 2.422 78 c HA -0.058 4.478 4.570 -0.056 0.000 0.279 78 c C 2.275 176.175 174.090 -0.316 0.000 1.305 78 c CA 0.482 56.506 56.329 -0.509 0.000 1.757 78 c CB -1.413 40.348 42.510 -1.249 0.000 1.962 78 c HN 0.878 nan 8.230 nan 0.000 0.499 79 D N 1.280 121.585 120.400 -0.158 0.000 2.221 79 D HA -0.100 4.506 4.640 -0.056 0.000 0.204 79 D C 2.236 178.557 176.300 0.034 0.000 0.982 79 D CA 1.530 55.533 54.000 0.005 0.000 0.857 79 D CB -0.371 40.441 40.800 0.021 0.000 0.934 79 D HN 0.544 nan 8.370 nan 0.000 0.475 80 A N 0.590 123.415 122.820 0.008 0.000 2.125 80 A HA -0.098 4.188 4.320 -0.056 0.000 0.219 80 A C 2.129 179.750 177.584 0.062 0.000 1.156 80 A CA 0.684 52.740 52.037 0.033 0.000 0.671 80 A CB -0.515 18.499 19.000 0.022 0.000 0.794 80 A HN 0.236 nan 8.150 nan 0.000 0.459 81 L N -1.007 120.263 121.223 0.078 0.000 2.611 81 L HA 0.201 4.508 4.340 -0.056 0.000 0.229 81 L C 0.982 177.951 176.870 0.165 0.000 1.137 81 L CA 0.022 54.942 54.840 0.133 0.000 0.901 81 L CB 0.037 42.200 42.059 0.173 0.000 1.098 81 L HN 0.317 nan 8.230 nan 0.000 0.456 82 L N -0.899 120.415 121.223 0.152 0.000 2.808 82 L HA 0.160 4.466 4.340 -0.056 0.000 0.246 82 L C 0.992 177.926 176.870 0.107 0.000 1.153 82 L CA -0.161 54.768 54.840 0.149 0.000 0.956 82 L CB 0.127 42.293 42.059 0.179 0.000 1.270 82 L HN 0.203 nan 8.230 nan 0.000 0.528 83 T N -4.488 110.123 114.554 0.094 0.000 2.868 83 T HA 0.094 4.411 4.350 -0.056 0.000 0.292 83 T C 0.784 175.538 174.700 0.091 0.000 1.028 83 T CA -0.594 61.553 62.100 0.079 0.000 1.059 83 T CB 1.449 70.358 68.868 0.068 0.000 0.991 83 T HN -0.066 nan 8.240 nan 0.000 0.531 84 D N 0.497 120.943 120.400 0.077 0.000 2.144 84 D HA -0.078 4.528 4.640 -0.056 0.000 0.199 84 D C 0.818 177.196 176.300 0.131 0.000 0.984 84 D CA 1.107 55.159 54.000 0.086 0.000 0.834 84 D CB -0.335 40.488 40.800 0.039 0.000 0.955 84 D HN 0.628 nan 8.370 nan 0.000 0.465 85 N N 1.084 119.845 118.700 0.101 0.000 2.420 85 N HA -0.008 4.699 4.740 -0.056 0.000 0.262 85 N C 0.985 176.559 175.510 0.107 0.000 1.144 85 N CA -0.108 53.005 53.050 0.106 0.000 0.952 85 N CB 0.408 38.936 38.487 0.069 0.000 1.081 85 N HN 0.158 nan 8.380 nan 0.000 0.480 86 I N 1.136 121.777 120.570 0.118 0.000 3.564 86 I HA -0.027 4.109 4.170 -0.056 0.000 0.294 86 I C 1.623 177.764 176.117 0.041 0.000 1.289 86 I CA 0.129 61.460 61.300 0.052 0.000 1.325 86 I CB -0.332 37.625 38.000 -0.072 0.000 1.039 86 I HN 0.406 nan 8.210 nan 0.000 0.474 87 S N 2.111 117.836 115.700 0.040 0.000 2.365 87 S HA -0.249 4.188 4.470 -0.056 0.000 0.225 87 S C 1.792 176.404 174.600 0.020 0.000 1.039 87 S CA 1.742 59.953 58.200 0.019 0.000 1.033 87 S CB -0.826 62.386 63.200 0.019 0.000 0.887 87 S HN 0.555 nan 8.310 nan 0.000 0.447 88 N N 1.898 120.621 118.700 0.039 0.000 2.069 88 N HA -0.033 4.673 4.740 -0.056 0.000 0.191 88 N C 2.030 177.578 175.510 0.063 0.000 1.031 88 N CA 1.626 54.703 53.050 0.046 0.000 0.852 88 N CB -0.976 37.543 38.487 0.054 0.000 1.018 88 N HN 0.514 nan 8.380 nan 0.000 0.423 89 S N 0.154 115.915 115.700 0.100 0.000 2.382 89 S HA -0.037 4.399 4.470 -0.056 0.000 0.228 89 S C 2.210 176.912 174.600 0.170 0.000 1.027 89 S CA 0.611 58.926 58.200 0.192 0.000 0.991 89 S CB -0.131 63.207 63.200 0.231 0.000 0.823 89 S HN 0.089 nan 8.310 nan 0.000 0.469 90 V N 1.457 121.416 119.914 0.076 0.000 2.270 90 V HA -0.166 3.920 4.120 -0.056 0.000 0.245 90 V C 2.530 178.499 176.094 -0.209 0.000 1.043 90 V CA 2.095 64.317 62.300 -0.129 0.000 1.014 90 V CB -1.305 30.443 31.823 -0.126 0.000 0.645 90 V HN 0.484 nan 8.190 nan 0.000 0.447 91 T N -1.171 113.323 114.554 -0.100 0.000 2.684 91 T HA -0.285 4.032 4.350 -0.056 0.000 0.267 91 T C 1.966 176.617 174.700 -0.082 0.000 1.036 91 T CA 1.926 63.975 62.100 -0.084 0.000 1.148 91 T CB -0.629 68.221 68.868 -0.030 0.000 0.863 91 T HN 0.607 nan 8.240 nan 0.000 0.436 92 c N 1.610 120.182 118.600 -0.046 0.000 2.432 92 c HA 0.062 4.598 4.570 -0.056 0.000 0.277 92 c C 3.150 177.161 174.090 -0.133 0.000 1.249 92 c CA 0.789 57.088 56.329 -0.050 0.000 1.725 92 c CB -1.499 41.022 42.510 0.019 0.000 2.028 92 c HN 0.609 nan 8.230 nan 0.000 0.477 93 A N 0.685 123.423 122.820 -0.136 0.000 1.908 93 A HA -0.212 4.075 4.320 -0.056 0.000 0.218 93 A C 2.286 179.845 177.584 -0.042 0.000 1.181 93 A CA 1.834 53.804 52.037 -0.112 0.000 0.627 93 A CB -0.672 17.889 19.000 -0.732 0.000 0.818 93 A HN 0.772 nan 8.150 nan 0.000 0.445 94 R N -0.589 119.768 120.500 -0.238 0.000 2.081 94 R HA -0.144 4.163 4.340 -0.056 0.000 0.235 94 R C 2.368 178.625 176.300 -0.072 0.000 1.131 94 R CA 1.605 57.640 56.100 -0.109 0.000 0.960 94 R CB -0.340 29.861 30.300 -0.165 0.000 0.856 94 R HN 0.624 nan 8.270 nan 0.000 0.436 95 K N 1.254 121.594 120.400 -0.099 0.000 2.032 95 K HA -0.147 4.139 4.320 -0.056 0.000 0.209 95 K C 2.051 178.550 176.600 -0.167 0.000 1.048 95 K CA 1.439 57.675 56.287 -0.085 0.000 0.927 95 K CB -0.104 32.373 32.500 -0.039 0.000 0.712 95 K HN 0.076 nan 8.250 nan 0.000 0.441 96 I N 1.126 121.465 120.570 -0.385 0.000 2.163 96 I HA -0.318 3.819 4.170 -0.056 0.000 0.243 96 I C 2.622 178.547 176.117 -0.320 0.000 1.085 96 I CA 1.429 62.289 61.300 -0.733 0.000 1.347 96 I CB -0.329 36.958 38.000 -1.188 0.000 1.044 96 I HN 0.258 nan 8.210 nan 0.000 0.408 97 K N 0.856 121.204 120.400 -0.086 0.000 2.063 97 K HA -0.182 4.105 4.320 -0.056 0.000 0.208 97 K C 2.303 178.759 176.600 -0.240 0.000 1.048 97 K CA 1.861 58.041 56.287 -0.178 0.000 0.928 97 K CB -0.031 32.279 32.500 -0.316 0.000 0.713 97 K HN 0.146 nan 8.250 nan 0.000 0.442 98 S N 0.943 116.546 115.700 -0.162 0.000 2.370 98 S HA -0.178 4.258 4.470 -0.056 0.000 0.226 98 S C 1.893 176.435 174.600 -0.098 0.000 1.033 98 S CA 1.479 59.603 58.200 -0.127 0.000 1.011 98 S CB -0.146 63.009 63.200 -0.076 0.000 0.852 98 S HN 0.427 nan 8.310 nan 0.000 0.457 99 Q N -0.537 119.225 119.800 -0.064 0.000 2.163 99 Q HA 0.118 4.425 4.340 -0.056 0.000 0.198 99 Q C 1.716 177.695 176.000 -0.036 0.000 0.954 99 Q CA 0.677 56.472 55.803 -0.012 0.000 0.851 99 Q CB 0.126 28.923 28.738 0.098 0.000 0.928 99 Q HN 0.389 nan 8.270 nan 0.000 0.459 100 Q N -1.157 118.599 119.800 -0.074 0.000 2.211 100 Q HA 0.217 4.524 4.340 -0.056 0.000 0.242 100 Q C 0.437 176.355 176.000 -0.136 0.000 0.825 100 Q CA 0.676 56.428 55.803 -0.085 0.000 0.951 100 Q CB 2.024 30.727 28.738 -0.058 0.000 1.130 100 Q HN 0.325 nan 8.270 nan 0.000 0.496 101 G N 0.301 108.981 108.800 -0.200 0.000 2.795 101 G HA2 -0.261 3.665 3.960 -0.056 0.000 0.664 101 G HA3 -0.261 3.665 3.960 -0.056 0.000 0.664 101 G C 0.044 174.783 174.900 -0.269 0.000 1.381 101 G CA -0.229 44.696 45.100 -0.292 0.000 0.853 101 G HN 0.314 nan 8.290 nan 0.000 0.545 102 W N -0.143 120.863 121.300 -0.490 0.000 2.331 102 W HA -0.082 4.538 4.660 -0.068 0.000 0.291 102 W C 3.023 179.273 176.519 -0.449 0.000 1.214 102 W CA 1.808 58.697 57.345 -0.761 0.000 1.228 102 W CB -0.250 27.939 29.460 -2.119 0.000 1.135 102 W HN 0.933 nan 8.180 nan 0.000 0.537 103 T N -2.218 112.240 114.554 -0.160 0.000 3.098 103 T HA 0.013 4.329 4.350 -0.056 0.000 0.266 103 T C 1.712 176.463 174.700 0.085 0.000 1.145 103 T CA 0.869 63.019 62.100 0.083 0.000 1.092 103 T CB -0.482 68.449 68.868 0.105 0.000 0.908 103 T HN 0.143 nan 8.240 nan 0.000 0.526 104 A N 1.015 123.821 122.820 -0.024 0.000 1.986 104 A HA -0.006 4.280 4.320 -0.056 0.000 0.220 104 A C 1.091 178.531 177.584 -0.240 0.000 1.171 104 A CA 0.388 52.290 52.037 -0.225 0.000 0.640 104 A CB -0.665 17.992 19.000 -0.573 0.000 0.811 104 A HN 0.737 nan 8.150 nan 0.000 0.451 105 W N 0.744 122.109 121.300 0.109 0.000 2.338 105 W HA 0.294 4.929 4.660 -0.042 0.000 0.307 105 W C 1.314 177.944 176.519 0.185 0.000 1.167 105 W CA -0.034 57.415 57.345 0.173 0.000 1.208 105 W CB 0.863 30.455 29.460 0.221 0.000 1.228 105 W HN 0.486 nan 8.180 nan 0.000 0.499 106 S N 0.113 116.000 115.700 0.312 0.000 2.419 106 S HA -0.214 4.223 4.470 -0.056 0.000 0.233 106 S C 1.546 176.264 174.600 0.198 0.000 1.016 106 S CA 1.844 60.172 58.200 0.215 0.000 0.974 106 S CB -0.606 62.691 63.200 0.162 0.000 0.786 106 S HN 0.553 nan 8.310 nan 0.000 0.492 107 T N -2.881 111.860 114.554 0.313 0.000 3.113 107 T HA 0.028 4.345 4.350 -0.056 0.000 0.256 107 T C 1.341 176.137 174.700 0.159 0.000 1.131 107 T CA 0.100 62.354 62.100 0.257 0.000 1.074 107 T CB -0.809 68.243 68.868 0.307 0.000 0.944 107 T HN 0.671 nan 8.240 nan 0.000 0.516 108 W N 3.799 125.131 121.300 0.054 0.000 2.331 108 W HA -0.279 4.340 4.660 -0.069 0.000 0.291 108 W C 1.851 178.283 176.519 -0.145 0.000 1.214 108 W CA 1.620 58.938 57.345 -0.045 0.000 1.228 108 W CB -0.083 29.420 29.460 0.072 0.000 1.135 108 W HN 0.472 nan 8.180 nan 0.000 0.537 109 K N -0.641 119.568 120.400 -0.318 0.000 2.281 109 K HA -0.250 4.036 4.320 -0.056 0.000 0.203 109 K C 1.318 177.549 176.600 -0.615 0.000 1.046 109 K CA 1.799 57.767 56.287 -0.532 0.000 0.938 109 K CB -1.114 31.094 32.500 -0.486 0.000 0.737 109 K HN 0.206 nan 8.250 nan 0.000 0.458 110 Y N 0.168 120.219 120.300 -0.415 0.000 2.510 110 Y HA 0.122 4.637 4.550 -0.058 0.000 0.273 110 Y C 1.502 177.163 175.900 -0.400 0.000 1.119 110 Y CA -0.321 57.538 58.100 -0.401 0.000 1.286 110 Y CB 0.398 38.479 38.460 -0.632 0.000 1.061 110 Y HN 0.151 nan 8.280 nan 0.000 0.542 111 c N -0.590 117.751 118.600 -0.432 0.000 3.125 111 c HA 0.181 4.718 4.570 -0.056 0.000 0.284 111 c C 1.950 175.430 174.090 -1.017 0.000 1.386 111 c CA 0.332 56.356 56.329 -0.508 0.000 1.763 111 c CB -1.285 41.044 42.510 -0.300 0.000 2.377 111 c HN 0.498 nan 8.230 nan 0.000 0.620 112 S N -0.271 114.689 115.700 -1.234 0.000 2.556 112 S HA 0.370 4.807 4.470 -0.056 0.000 0.216 112 S C 0.770 175.014 174.600 -0.593 0.000 0.970 112 S CA 0.443 57.746 58.200 -1.495 0.000 0.912 112 S CB 0.364 62.657 63.200 -1.512 0.000 0.790 112 S HN 0.564 nan 8.310 nan 0.000 0.504 113 G N 0.923 109.473 108.800 -0.416 0.000 3.211 113 G HA2 0.553 4.479 3.960 -0.056 0.000 0.167 113 G HA3 0.553 4.479 3.960 -0.056 0.000 0.167 113 G C -0.785 174.023 174.900 -0.153 0.000 1.212 113 G CA -0.745 44.223 45.100 -0.220 0.000 0.928 113 G HN 0.282 nan 8.290 nan 0.000 0.607 114 S N -0.201 115.439 115.700 -0.100 0.000 2.552 114 S HA 0.381 4.818 4.470 -0.056 0.000 0.289 114 S C -0.255 174.304 174.600 -0.069 0.000 1.304 114 S CA 0.300 58.461 58.200 -0.066 0.000 1.063 114 S CB 0.016 63.188 63.200 -0.046 0.000 0.848 114 S HN 0.359 nan 8.310 nan 0.000 0.499 115 L N 2.898 124.093 121.223 -0.047 0.000 2.424 115 L HA 0.486 4.793 4.340 -0.056 0.000 0.258 115 L C -2.294 174.572 176.870 -0.006 0.000 0.995 115 L CA -2.230 52.591 54.840 -0.033 0.000 0.821 115 L CB 1.711 43.744 42.059 -0.043 0.000 1.383 115 L HN 0.409 nan 8.230 nan 0.000 0.410 116 P HA 0.081 nan 4.420 nan 0.000 0.269 116 P C -0.423 176.896 177.300 0.033 0.000 1.209 116 P CA -0.200 62.911 63.100 0.019 0.000 0.776 116 P CB 0.760 32.475 31.700 0.025 0.000 0.876 117 S N 1.167 116.887 115.700 0.034 0.000 2.568 117 S HA 0.025 4.462 4.470 -0.056 0.000 0.282 117 S C 0.971 175.616 174.600 0.075 0.000 1.338 117 S CA -0.412 57.816 58.200 0.047 0.000 1.045 117 S CB -0.093 63.129 63.200 0.036 0.000 0.873 117 S HN 0.387 nan 8.310 nan 0.000 0.516 118 I N 3.553 124.188 120.570 0.108 0.000 3.793 118 I HA 0.161 4.298 4.170 -0.056 0.000 0.315 118 I C 1.396 177.664 176.117 0.253 0.000 1.275 118 I CA 0.325 61.736 61.300 0.184 0.000 1.214 118 I CB -0.377 37.779 38.000 0.260 0.000 1.018 118 I HN 0.630 nan 8.210 nan 0.000 0.439 119 N N 1.276 120.071 118.700 0.159 0.000 2.223 119 N HA -0.192 4.515 4.740 -0.056 0.000 0.185 119 N C 1.430 177.040 175.510 0.168 0.000 1.016 119 N CA 1.581 54.728 53.050 0.162 0.000 0.863 119 N CB -0.408 38.117 38.487 0.063 0.000 0.983 119 N HN 0.548 nan 8.380 nan 0.000 0.429 120 D N -0.344 120.116 120.400 0.099 0.000 2.350 120 D HA -0.076 4.531 4.640 -0.056 0.000 0.216 120 D C 1.099 177.401 176.300 0.003 0.000 0.968 120 D CA 0.370 54.398 54.000 0.046 0.000 0.894 120 D CB -0.641 40.172 40.800 0.022 0.000 0.909 120 D HN 0.186 nan 8.370 nan 0.000 0.520 121 c N -0.320 118.279 118.600 -0.002 0.000 2.539 121 c HA 0.243 4.779 4.570 -0.056 0.000 0.268 121 c C 0.745 174.526 174.090 -0.515 0.000 1.395 121 c CA -0.439 55.739 56.329 -0.253 0.000 1.757 121 c CB -1.494 40.800 42.510 -0.359 0.000 1.851 121 c HN 0.119 nan 8.230 nan 0.000 0.545 122 F N 0.000 119.912 119.950 -0.063 0.000 2.286 122 F HA 0.000 4.528 4.527 0.002 0.000 0.279 122 F CA 0.000 57.945 58.000 -0.092 0.000 1.383 122 F CB 0.000 38.902 39.000 -0.163 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574