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 3cb7_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAEAKTFTRc SLAREMYKLG VPKNQLARWT cIAEHESSYN TKAVGSLNSN DATA SEQUENCE GSRDYGIFQI NNYYWcSPPS GAFSYDEcKI KcEDFLVDSI EPAVKcAQLV DATA SEQUENCE LKQQGWTAWS TWKYcDGTLP SIDDcF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.019 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 A N 2.786 125.616 122.820 0.017 0.000 2.956 2 A HA 0.271 4.612 4.320 0.035 0.000 0.294 2 A C -0.204 177.390 177.584 0.017 0.000 0.993 2 A CA -0.449 51.600 52.037 0.021 0.000 1.032 2 A CB 0.080 19.092 19.000 0.019 0.000 1.129 2 A HN 0.415 nan 8.150 nan 0.000 0.505 3 E N 0.988 121.196 120.200 0.014 0.000 2.452 3 E HA 0.238 4.609 4.350 0.035 0.000 0.261 3 E C 0.654 177.262 176.600 0.013 0.000 0.987 3 E CA 0.207 56.612 56.400 0.009 0.000 0.926 3 E CB 0.792 30.494 29.700 0.004 0.000 0.934 3 E HN 0.611 nan 8.360 nan 0.000 0.452 4 A N 3.431 126.257 122.820 0.010 0.000 2.462 4 A HA 0.065 4.406 4.320 0.035 0.000 0.243 4 A C 0.223 177.813 177.584 0.010 0.000 1.076 4 A CA -0.106 51.942 52.037 0.018 0.000 0.773 4 A CB 0.384 19.394 19.000 0.016 0.000 1.010 4 A HN 0.326 nan 8.150 nan 0.000 0.493 5 K N 2.075 122.495 120.400 0.034 0.000 2.357 5 K HA 0.363 4.704 4.320 0.035 0.000 0.251 5 K C -0.748 175.872 176.600 0.034 0.000 1.069 5 K CA 0.065 56.359 56.287 0.011 0.000 0.994 5 K CB -0.086 32.453 32.500 0.065 0.000 1.411 5 K HN 0.545 nan 8.250 nan 0.000 0.450 6 T N 4.990 119.506 114.554 -0.063 0.000 2.749 6 T HA 0.423 4.794 4.350 0.035 0.000 0.287 6 T C -0.303 174.308 174.700 -0.149 0.000 0.970 6 T CA -0.235 61.867 62.100 0.004 0.000 0.980 6 T CB 0.032 68.902 68.868 0.004 0.000 0.924 6 T HN 0.218 nan 8.240 nan 0.000 0.456 7 F N 1.827 121.775 119.950 -0.003 0.000 2.410 7 F HA 0.575 5.123 4.527 0.035 0.000 0.324 7 F C 1.458 177.039 175.800 -0.365 0.000 1.093 7 F CA -0.765 57.170 58.000 -0.108 0.000 1.028 7 F CB 0.991 39.965 39.000 -0.044 0.000 1.309 7 F HN 0.480 nan 8.300 nan 0.000 0.499 8 T N -2.426 111.964 114.554 -0.274 0.000 2.949 8 T HA 0.361 4.732 4.350 0.035 0.000 0.287 8 T C 1.071 175.335 174.700 -0.727 0.000 1.034 8 T CA -0.852 60.887 62.100 -0.602 0.000 1.018 8 T CB 1.729 70.413 68.868 -0.307 0.000 1.135 8 T HN 0.662 nan 8.240 nan 0.000 0.532 9 R N -0.346 119.698 120.500 -0.760 0.000 2.143 9 R HA -0.174 4.187 4.340 0.035 0.000 0.239 9 R C 2.130 178.374 176.300 -0.093 0.000 1.126 9 R CA 2.524 58.491 56.100 -0.222 0.000 0.927 9 R CB -1.109 29.172 30.300 -0.031 0.000 0.860 9 R HN 0.803 nan 8.270 nan 0.000 0.433 10 c N 0.249 118.769 118.600 -0.133 0.000 2.440 10 c HA -0.049 4.541 4.570 0.035 0.000 0.278 10 c C 3.155 177.173 174.090 -0.120 0.000 1.295 10 c CA 1.091 57.331 56.329 -0.148 0.000 1.738 10 c CB -0.832 41.568 42.510 -0.183 0.000 1.987 10 c HN 0.798 nan 8.230 nan 0.000 0.492 11 S N 0.939 116.602 115.700 -0.062 0.000 2.387 11 S HA -0.132 4.359 4.470 0.035 0.000 0.226 11 S C 1.766 176.462 174.600 0.161 0.000 1.026 11 S CA 1.293 59.524 58.200 0.052 0.000 0.972 11 S CB -0.694 62.550 63.200 0.073 0.000 0.814 11 S HN 0.459 nan 8.310 nan 0.000 0.477 12 L N 2.372 123.684 121.223 0.148 0.000 2.012 12 L HA 0.070 4.431 4.340 0.035 0.000 0.210 12 L C 2.751 179.693 176.870 0.120 0.000 1.073 12 L CA 1.900 56.780 54.840 0.066 0.000 0.748 12 L CB -1.330 40.805 42.059 0.127 0.000 0.891 12 L HN 0.368 nan 8.230 nan 0.000 0.431 13 A N -0.386 122.528 122.820 0.156 0.000 1.873 13 A HA -0.272 4.069 4.320 0.035 0.000 0.218 13 A C 2.439 180.241 177.584 0.365 0.000 1.193 13 A CA 2.128 54.325 52.037 0.267 0.000 0.629 13 A CB -0.686 18.452 19.000 0.229 0.000 0.826 13 A HN 0.514 nan 8.150 nan 0.000 0.447 14 R N -1.074 119.495 120.500 0.114 0.000 2.096 14 R HA -0.194 4.167 4.340 0.035 0.000 0.240 14 R C 2.314 178.790 176.300 0.293 0.000 1.139 14 R CA 1.753 57.968 56.100 0.191 0.000 0.952 14 R CB -0.293 29.978 30.300 -0.048 0.000 0.854 14 R HN 0.604 nan 8.270 nan 0.000 0.436 15 E N 0.535 120.844 120.200 0.182 0.000 2.150 15 E HA -0.105 4.266 4.350 0.035 0.000 0.193 15 E C 1.892 178.565 176.600 0.122 0.000 0.985 15 E CA 1.298 57.781 56.400 0.138 0.000 0.814 15 E CB 0.013 29.769 29.700 0.094 0.000 0.752 15 E HN 0.234 nan 8.360 nan 0.000 0.466 16 M N -0.967 118.721 119.600 0.147 0.000 2.099 16 M HA -0.150 4.351 4.480 0.035 0.000 0.262 16 M C 1.989 178.401 176.300 0.186 0.000 1.067 16 M CA 1.528 56.903 55.300 0.125 0.000 1.124 16 M CB -0.481 32.205 32.600 0.144 0.000 1.353 16 M HN 0.195 nan 8.290 nan 0.000 0.410 17 Y N 1.386 121.790 120.300 0.173 0.000 2.181 17 Y HA -0.216 4.354 4.550 0.034 0.000 0.288 17 Y C 2.290 178.244 175.900 0.090 0.000 1.146 17 Y CA 1.693 59.870 58.100 0.128 0.000 1.164 17 Y CB -0.248 38.297 38.460 0.142 0.000 0.982 17 Y HN 0.049 nan 8.280 nan 0.000 0.515 18 K N 0.026 120.498 120.400 0.119 0.000 2.074 18 K HA -0.197 4.143 4.320 0.035 0.000 0.209 18 K C 1.760 178.328 176.600 -0.054 0.000 1.048 18 K CA 1.890 58.181 56.287 0.006 0.000 0.926 18 K CB -0.443 32.112 32.500 0.092 0.000 0.713 18 K HN 0.385 nan 8.250 nan 0.000 0.444 19 L N -0.422 120.792 121.223 -0.015 0.000 2.599 19 L HA 0.041 4.402 4.340 0.035 0.000 0.230 19 L C 1.096 177.926 176.870 -0.066 0.000 1.141 19 L CA 0.454 55.275 54.840 -0.033 0.000 0.877 19 L CB 0.057 42.105 42.059 -0.018 0.000 1.009 19 L HN 0.445 nan 8.230 nan 0.000 0.447 20 G N -0.368 108.359 108.800 -0.122 0.000 2.144 20 G HA2 -0.228 3.753 3.960 0.035 0.000 0.218 20 G HA3 -0.228 3.753 3.960 0.035 0.000 0.218 20 G C 0.161 175.027 174.900 -0.056 0.000 0.988 20 G CA -0.176 44.841 45.100 -0.138 0.000 0.659 20 G HN 0.066 nan 8.290 nan 0.000 0.522 21 V N 2.348 122.264 119.914 0.003 0.000 2.439 21 V HA 0.309 4.450 4.120 0.035 0.000 0.271 21 V C -1.199 175.015 176.094 0.199 0.000 1.040 21 V CA -1.058 61.300 62.300 0.096 0.000 1.002 21 V CB 0.924 32.800 31.823 0.089 0.000 1.000 21 V HN 0.153 nan 8.190 nan 0.000 0.477 22 P HA 0.023 nan 4.420 nan 0.000 0.266 22 P C 0.876 178.327 177.300 0.252 0.000 1.193 22 P CA -0.020 63.207 63.100 0.212 0.000 0.770 22 P CB 0.535 32.329 31.700 0.157 0.000 0.836 23 K N 2.700 123.210 120.400 0.183 0.000 2.063 23 K HA -0.170 4.171 4.320 0.035 0.000 0.208 23 K C 1.343 177.992 176.600 0.081 0.000 1.048 23 K CA 1.763 58.060 56.287 0.017 0.000 0.928 23 K CB -0.779 31.590 32.500 -0.219 0.000 0.713 23 K HN 0.595 nan 8.250 nan 0.000 0.442 24 N N 1.065 119.818 118.700 0.088 0.000 2.635 24 N HA -0.160 4.601 4.740 0.035 0.000 0.191 24 N C 1.071 176.653 175.510 0.121 0.000 1.155 24 N CA 1.039 54.139 53.050 0.082 0.000 0.927 24 N CB -0.143 38.384 38.487 0.067 0.000 0.976 24 N HN 0.372 nan 8.380 nan 0.000 0.448 25 Q N -0.547 119.381 119.800 0.214 0.000 2.350 25 Q HA 0.298 4.659 4.340 0.035 0.000 0.225 25 Q C 1.785 177.953 176.000 0.279 0.000 0.878 25 Q CA -0.137 55.837 55.803 0.285 0.000 0.935 25 Q CB 0.393 29.440 28.738 0.515 0.000 1.099 25 Q HN 0.320 nan 8.270 nan 0.000 0.527 26 L N 0.338 121.752 121.223 0.319 0.000 2.056 26 L HA -0.131 4.230 4.340 0.035 0.000 0.207 26 L C 2.496 179.536 176.870 0.282 0.000 1.078 26 L CA 1.201 56.275 54.840 0.390 0.000 0.749 26 L CB -0.570 41.706 42.059 0.363 0.000 0.901 26 L HN 0.193 nan 8.230 nan 0.000 0.433 27 A N 0.343 123.251 122.820 0.146 0.000 1.902 27 A HA -0.224 4.117 4.320 0.035 0.000 0.217 27 A C 2.386 179.972 177.584 0.003 0.000 1.181 27 A CA 1.679 53.763 52.037 0.078 0.000 0.623 27 A CB -0.460 18.549 19.000 0.015 0.000 0.818 27 A HN 0.307 nan 8.150 nan 0.000 0.443 28 R N -1.737 118.663 120.500 -0.167 0.000 2.066 28 R HA -0.161 4.200 4.340 0.035 0.000 0.232 28 R C 2.038 178.221 176.300 -0.194 0.000 1.131 28 R CA 1.748 57.596 56.100 -0.419 0.000 0.955 28 R CB -0.401 29.172 30.300 -1.212 0.000 0.851 28 R HN 0.776 nan 8.270 nan 0.000 0.432 29 W N 0.402 121.746 121.300 0.073 0.000 2.363 29 W HA -0.182 4.498 4.660 0.033 0.000 0.296 29 W C 2.568 179.225 176.519 0.230 0.000 1.212 29 W CA 1.322 58.734 57.345 0.110 0.000 1.260 29 W CB -0.370 29.160 29.460 0.116 0.000 1.131 29 W HN 0.249 nan 8.180 nan 0.000 0.530 30 T N -3.258 111.571 114.554 0.458 0.000 2.812 30 T HA -0.270 4.101 4.350 0.035 0.000 0.264 30 T C 1.801 176.651 174.700 0.250 0.000 1.042 30 T CA 1.249 63.611 62.100 0.437 0.000 1.140 30 T CB -1.225 67.901 68.868 0.431 0.000 0.870 30 T HN 0.272 nan 8.240 nan 0.000 0.445 31 c N 1.097 119.809 118.600 0.188 0.000 2.393 31 c HA -0.023 4.568 4.570 0.035 0.000 0.276 31 c C 2.682 176.891 174.090 0.197 0.000 1.215 31 c CA 0.721 57.144 56.329 0.157 0.000 1.743 31 c CB -1.561 40.981 42.510 0.053 0.000 2.044 31 c HN 0.649 nan 8.230 nan 0.000 0.464 32 I N 1.133 121.800 120.570 0.162 0.000 2.226 32 I HA -0.168 4.023 4.170 0.035 0.000 0.245 32 I C 2.856 179.072 176.117 0.165 0.000 1.100 32 I CA 1.585 62.983 61.300 0.162 0.000 1.374 32 I CB -0.617 37.381 38.000 -0.004 0.000 1.057 32 I HN 0.439 nan 8.210 nan 0.000 0.413 33 A N 0.310 123.239 122.820 0.181 0.000 1.908 33 A HA -0.301 4.040 4.320 0.035 0.000 0.218 33 A C 2.315 179.617 177.584 -0.470 0.000 1.181 33 A CA 2.117 54.080 52.037 -0.124 0.000 0.627 33 A CB -0.736 18.161 19.000 -0.172 0.000 0.818 33 A HN 0.519 nan 8.150 nan 0.000 0.445 34 E N -1.059 118.695 120.200 -0.743 0.000 2.058 34 E HA -0.287 4.084 4.350 0.035 0.000 0.194 34 E C 1.776 178.110 176.600 -0.443 0.000 0.997 34 E CA 1.783 57.676 56.400 -0.845 0.000 0.801 34 E CB -0.184 29.139 29.700 -0.628 0.000 0.746 34 E HN 0.826 nan 8.360 nan 0.000 0.450 35 H N -0.623 118.342 119.070 -0.175 0.000 2.512 35 H HA 0.080 4.657 4.556 0.035 0.000 0.279 35 H C 1.785 177.106 175.328 -0.011 0.000 0.999 35 H CA 0.863 56.847 56.048 -0.106 0.000 1.283 35 H CB 0.396 30.130 29.762 -0.046 0.000 1.421 35 H HN 0.115 nan 8.280 nan 0.000 0.554 36 E N -0.184 120.092 120.200 0.128 0.000 2.170 36 E HA -0.020 4.351 4.350 0.035 0.000 0.191 36 E C 1.466 178.100 176.600 0.057 0.000 0.981 36 E CA 1.318 57.812 56.400 0.157 0.000 0.830 36 E CB 0.376 30.220 29.700 0.239 0.000 0.775 36 E HN 0.509 nan 8.360 nan 0.000 0.470 37 S N -2.030 113.648 115.700 -0.035 0.000 2.648 37 S HA 0.079 4.570 4.470 0.035 0.000 0.270 37 S C 0.305 174.867 174.600 -0.064 0.000 1.034 37 S CA 0.300 58.474 58.200 -0.044 0.000 1.376 37 S CB 0.449 63.619 63.200 -0.050 0.000 1.227 37 S HN -0.054 nan 8.310 nan 0.000 0.676 38 S N 1.076 116.687 115.700 -0.147 0.000 3.749 38 S HA -0.199 4.292 4.470 0.035 0.000 0.348 38 S C -0.069 174.579 174.600 0.079 0.000 1.045 38 S CA 0.715 58.858 58.200 -0.095 0.000 1.051 38 S CB -2.677 60.518 63.200 -0.009 0.000 0.898 38 S HN 1.126 nan 8.310 nan 0.000 0.472 39 Y N -2.538 117.756 120.300 -0.009 0.000 4.177 39 Y HA -0.237 4.335 4.550 0.037 0.000 0.227 39 Y C 0.511 176.457 175.900 0.076 0.000 1.154 39 Y CA 0.816 58.928 58.100 0.019 0.000 1.887 39 Y CB -1.852 36.656 38.460 0.080 0.000 1.594 39 Y HN 0.705 nan 8.280 nan 0.000 0.668 40 N N 0.526 119.300 118.700 0.125 0.000 2.469 40 N HA 0.265 5.026 4.740 0.035 0.000 0.253 40 N C 0.891 176.446 175.510 0.074 0.000 0.970 40 N CA 0.236 53.360 53.050 0.122 0.000 0.940 40 N CB 1.137 39.668 38.487 0.073 0.000 1.128 40 N HN 0.188 nan 8.380 nan 0.000 0.503 41 T N 0.501 115.134 114.554 0.131 0.000 2.977 41 T HA -0.052 4.319 4.350 0.035 0.000 0.271 41 T C 0.892 175.658 174.700 0.110 0.000 1.105 41 T CA 1.006 63.158 62.100 0.088 0.000 1.116 41 T CB -0.035 68.926 68.868 0.154 0.000 0.878 41 T HN 0.289 nan 8.240 nan 0.000 0.509 42 K N 1.280 121.739 120.400 0.099 0.000 2.374 42 K HA 0.508 4.849 4.320 0.035 0.000 0.196 42 K C 0.876 177.513 176.600 0.061 0.000 1.023 42 K CA 0.047 56.390 56.287 0.093 0.000 1.103 42 K CB -0.050 32.495 32.500 0.074 0.000 0.848 42 K HN 0.540 nan 8.250 nan 0.000 0.528 43 A N 1.337 124.182 122.820 0.042 0.000 2.511 43 A HA 0.315 4.656 4.320 0.035 0.000 0.242 43 A C -0.062 177.500 177.584 -0.038 0.000 1.069 43 A CA -0.013 52.026 52.037 0.004 0.000 0.763 43 A CB 0.320 19.321 19.000 0.001 0.000 1.001 43 A HN -0.020 nan 8.150 nan 0.000 0.498 44 V N 2.658 122.513 119.914 -0.098 0.000 2.577 44 V HA 0.576 4.716 4.120 0.035 0.000 0.303 44 V C 0.902 176.891 176.094 -0.174 0.000 1.042 44 V CA -0.165 61.980 62.300 -0.259 0.000 0.872 44 V CB 1.682 33.311 31.823 -0.324 0.000 0.998 44 V HN 1.263 nan 8.190 nan 0.000 0.423 45 G N 2.710 111.408 108.800 -0.171 0.000 2.599 45 G HA2 0.461 4.442 3.960 0.035 0.000 0.264 45 G HA3 0.461 4.442 3.960 0.035 0.000 0.264 45 G C 0.374 175.230 174.900 -0.074 0.000 1.200 45 G CA 0.157 45.210 45.100 -0.078 0.000 0.896 45 G HN 0.953 nan 8.290 nan 0.000 0.536 46 S N -0.414 115.267 115.700 -0.031 0.000 2.600 46 S HA 0.273 4.764 4.470 0.035 0.000 0.265 46 S C 0.291 174.879 174.600 -0.019 0.000 1.325 46 S CA -0.759 57.429 58.200 -0.020 0.000 1.002 46 S CB 0.984 64.182 63.200 -0.003 0.000 0.921 46 S HN 0.506 nan 8.310 nan 0.000 0.554 47 L N 2.902 124.118 121.223 -0.011 0.000 2.601 47 L HA 0.112 4.473 4.340 0.035 0.000 0.277 47 L C 0.416 177.278 176.870 -0.012 0.000 1.219 47 L CA 0.573 55.407 54.840 -0.011 0.000 0.915 47 L CB -0.585 41.478 42.059 0.007 0.000 1.160 47 L HN 0.634 nan 8.230 nan 0.000 0.494 48 N N 1.710 120.389 118.700 -0.035 0.000 2.399 48 N HA 0.001 4.762 4.740 0.035 0.000 0.250 48 N C 1.168 176.668 175.510 -0.015 0.000 1.272 48 N CA 0.583 53.617 53.050 -0.027 0.000 0.928 48 N CB 0.756 39.211 38.487 -0.052 0.000 1.158 48 N HN 0.721 nan 8.380 nan 0.000 0.463 49 S N 0.600 116.306 115.700 0.009 0.000 2.419 49 S HA -0.177 4.314 4.470 0.035 0.000 0.233 49 S C 1.110 175.734 174.600 0.040 0.000 1.016 49 S CA 1.218 59.434 58.200 0.028 0.000 0.974 49 S CB -0.319 62.904 63.200 0.038 0.000 0.786 49 S HN 0.702 nan 8.310 nan 0.000 0.492 50 N N 0.941 119.659 118.700 0.030 0.000 2.398 50 N HA 0.203 4.964 4.740 0.035 0.000 0.188 50 N C 1.301 176.867 175.510 0.093 0.000 1.122 50 N CA 0.906 54.009 53.050 0.088 0.000 0.866 50 N CB -0.516 38.055 38.487 0.140 0.000 0.970 50 N HN 0.711 nan 8.380 nan 0.000 0.462 51 G N -0.455 108.340 108.800 -0.009 0.000 2.176 51 G HA2 -0.285 3.696 3.960 0.035 0.000 0.232 51 G HA3 -0.285 3.696 3.960 0.035 0.000 0.232 51 G C 0.120 174.923 174.900 -0.162 0.000 0.986 51 G CA 0.364 45.489 45.100 0.042 0.000 0.643 51 G HN 0.830 nan 8.290 nan 0.000 0.522 52 S N -0.693 114.615 115.700 -0.653 0.000 2.655 52 S HA 0.795 5.285 4.470 0.035 0.000 0.265 52 S C 0.137 174.590 174.600 -0.245 0.000 1.240 52 S CA 0.071 57.740 58.200 -0.884 0.000 0.986 52 S CB 2.260 64.704 63.200 -1.261 0.000 0.985 52 S HN 0.782 nan 8.310 nan 0.000 0.562 53 R N -0.070 120.387 120.500 -0.071 0.000 2.651 53 R HA 0.391 4.752 4.340 0.035 0.000 0.278 53 R C -1.929 174.470 176.300 0.165 0.000 1.010 53 R CA -0.592 55.533 56.100 0.042 0.000 0.896 53 R CB 1.459 31.808 30.300 0.083 0.000 1.211 53 R HN 0.767 nan 8.270 nan 0.000 0.456 54 D N 2.267 122.705 120.400 0.063 0.000 2.185 54 D HA 0.270 4.931 4.640 0.035 0.000 0.247 54 D C -1.104 175.204 176.300 0.013 0.000 1.027 54 D CA 0.010 54.102 54.000 0.153 0.000 0.861 54 D CB 1.560 42.432 40.800 0.121 0.000 1.202 54 D HN 0.342 nan 8.370 nan 0.000 0.453 55 Y N 0.172 120.569 120.300 0.161 0.000 2.376 55 Y HA 0.476 5.046 4.550 0.033 0.000 0.340 55 Y C 1.046 177.012 175.900 0.110 0.000 0.965 55 Y CA -0.004 58.215 58.100 0.199 0.000 1.078 55 Y CB 2.038 40.726 38.460 0.379 0.000 1.193 55 Y HN 0.693 nan 8.280 nan 0.000 0.452 56 G N 2.268 111.193 108.800 0.207 0.000 2.632 56 G HA2 -0.309 3.672 3.960 0.035 0.000 0.224 56 G HA3 -0.309 3.672 3.960 0.035 0.000 0.224 56 G C 0.626 175.510 174.900 -0.027 0.000 1.341 56 G CA -0.038 45.128 45.100 0.110 0.000 0.880 56 G HN 0.868 nan 8.290 nan 0.000 0.566 57 I N -0.979 119.486 120.570 -0.174 0.000 2.614 57 I HA 0.142 4.333 4.170 0.035 0.000 0.258 57 I C 1.586 177.474 176.117 -0.382 0.000 1.189 57 I CA 1.545 62.632 61.300 -0.354 0.000 1.462 57 I CB -0.131 37.506 38.000 -0.606 0.000 1.092 57 I HN 0.348 nan 8.210 nan 0.000 0.442 58 F N 0.533 120.469 119.950 -0.022 0.000 2.688 58 F HA 0.299 4.846 4.527 0.034 0.000 0.310 58 F C 0.499 176.468 175.800 0.281 0.000 1.098 58 F CA -0.735 57.321 58.000 0.094 0.000 1.228 58 F CB -0.127 38.886 39.000 0.022 0.000 1.042 58 F HN -0.060 nan 8.300 nan 0.000 0.557 59 Q N 1.335 121.286 119.800 0.251 0.000 2.453 59 Q HA -0.189 4.172 4.340 0.035 0.000 0.330 59 Q C -0.259 175.882 176.000 0.234 0.000 1.417 59 Q CA 0.507 56.448 55.803 0.230 0.000 0.902 59 Q CB -1.463 27.424 28.738 0.248 0.000 1.154 59 Q HN 0.247 nan 8.270 nan 0.000 0.395 60 I N 1.045 121.713 120.570 0.162 0.000 2.529 60 I HA 0.083 4.274 4.170 0.035 0.000 0.284 60 I C 1.287 177.607 176.117 0.337 0.000 1.082 60 I CA 0.064 61.452 61.300 0.146 0.000 1.406 60 I CB 0.646 38.607 38.000 -0.065 0.000 1.405 60 I HN 0.230 nan 8.210 nan 0.000 0.548 61 N N 5.678 124.613 118.700 0.392 0.000 2.444 61 N HA 0.008 4.769 4.740 0.035 0.000 0.271 61 N C 0.813 176.569 175.510 0.409 0.000 1.069 61 N CA -0.323 52.974 53.050 0.412 0.000 0.965 61 N CB 0.887 39.646 38.487 0.453 0.000 1.092 61 N HN 0.523 nan 8.380 nan 0.000 0.476 62 N N 3.851 122.747 118.700 0.327 0.000 2.571 62 N HA -0.146 4.615 4.740 0.035 0.000 0.189 62 N C 0.402 176.031 175.510 0.199 0.000 1.154 62 N CA 0.853 54.040 53.050 0.229 0.000 0.907 62 N CB -0.200 38.431 38.487 0.240 0.000 0.977 62 N HN 0.534 nan 8.380 nan 0.000 0.449 63 Y N -0.694 119.526 120.300 -0.134 0.000 2.476 63 Y HA 0.163 4.729 4.550 0.026 0.000 0.283 63 Y C 0.815 176.356 175.900 -0.599 0.000 1.109 63 Y CA 0.069 57.882 58.100 -0.480 0.000 1.246 63 Y CB 0.127 38.107 38.460 -0.799 0.000 1.068 63 Y HN -0.019 nan 8.280 nan 0.000 0.552 64 Y N -4.798 115.584 120.300 0.136 0.000 2.723 64 Y HA 0.072 4.637 4.550 0.026 0.000 0.272 64 Y C 1.378 176.951 175.900 -0.545 0.000 1.142 64 Y CA -0.541 57.450 58.100 -0.181 0.000 1.217 64 Y CB -0.451 37.843 38.460 -0.278 0.000 1.391 64 Y HN -0.076 nan 8.280 nan 0.000 0.479 65 W N -0.514 120.931 121.300 0.241 0.000 2.792 65 W HA 0.311 4.990 4.660 0.031 0.000 0.262 65 W C 0.396 177.014 176.519 0.164 0.000 1.212 65 W CA 0.119 57.574 57.345 0.183 0.000 1.433 65 W CB 0.424 29.988 29.460 0.173 0.000 1.004 65 W HN -0.017 nan 8.180 nan 0.000 0.608 66 c N -1.798 116.995 118.600 0.323 0.000 3.080 66 c HA 0.804 5.395 4.570 0.035 0.000 0.307 66 c C 0.131 174.212 174.090 -0.016 0.000 1.311 66 c CA -1.132 55.301 56.329 0.173 0.000 1.533 66 c CB 1.117 43.811 42.510 0.306 0.000 1.970 66 c HN -0.040 nan 8.230 nan 0.000 0.467 67 S N 2.908 118.539 115.700 -0.116 0.000 2.457 67 S HA 0.705 5.196 4.470 0.035 0.000 0.289 67 S C -2.220 172.263 174.600 -0.194 0.000 1.163 67 S CA -0.792 57.308 58.200 -0.168 0.000 1.078 67 S CB 0.670 63.768 63.200 -0.170 0.000 0.987 67 S HN 0.787 nan 8.310 nan 0.000 0.482 68 P HA 0.252 nan 4.420 nan 0.000 0.274 68 P C -2.401 174.834 177.300 -0.109 0.000 1.237 68 P CA -1.522 61.499 63.100 -0.132 0.000 0.793 68 P CB 0.077 31.769 31.700 -0.013 0.000 0.977 69 P HA -0.006 nan 4.420 nan 0.000 0.256 69 P C 0.333 177.624 177.300 -0.015 0.000 1.335 69 P CA 0.426 63.500 63.100 -0.042 0.000 0.808 69 P CB -0.181 31.518 31.700 -0.002 0.000 1.305 70 S N -1.467 114.225 115.700 -0.013 0.000 2.748 70 S HA 0.594 5.085 4.470 0.035 0.000 0.299 70 S C 1.414 176.000 174.600 -0.023 0.000 1.119 70 S CA -0.223 57.975 58.200 -0.003 0.000 0.997 70 S CB 0.452 63.663 63.200 0.017 0.000 1.223 70 S HN 0.005 nan 8.310 nan 0.000 0.541 71 G N -0.529 108.261 108.800 -0.016 0.000 3.181 71 G HA2 0.468 4.449 3.960 0.035 0.000 0.219 71 G HA3 0.468 4.449 3.960 0.035 0.000 0.219 71 G C 0.447 175.332 174.900 -0.025 0.000 1.182 71 G CA 0.056 45.142 45.100 -0.023 0.000 0.791 71 G HN 1.066 nan 8.290 nan 0.000 0.537 72 A N 0.263 123.066 122.820 -0.028 0.000 2.483 72 A HA 0.459 4.800 4.320 0.035 0.000 0.238 72 A C -0.133 177.406 177.584 -0.076 0.000 1.070 72 A CA -0.552 51.463 52.037 -0.036 0.000 0.770 72 A CB 0.201 19.186 19.000 -0.024 0.000 1.008 72 A HN 0.328 nan 8.150 nan 0.000 0.497 73 F N 2.459 122.277 119.950 -0.221 0.000 2.563 73 F HA 0.388 4.933 4.527 0.031 0.000 0.363 73 F C 0.736 176.313 175.800 -0.371 0.000 1.123 73 F CA 1.277 59.095 58.000 -0.303 0.000 1.307 73 F CB 0.590 39.368 39.000 -0.369 0.000 1.115 73 F HN 0.502 nan 8.300 nan 0.000 0.592 74 S N 4.543 119.348 115.700 -1.491 0.000 2.540 74 S HA 0.330 4.821 4.470 0.035 0.000 0.275 74 S C 0.041 173.715 174.600 -1.544 0.000 1.123 74 S CA -0.674 56.825 58.200 -1.168 0.000 0.907 74 S CB 0.626 63.515 63.200 -0.519 0.000 1.081 74 S HN 0.576 nan 8.310 nan 0.000 0.476 75 Y N 2.105 121.928 120.300 -0.795 0.000 2.497 75 Y HA 0.067 4.635 4.550 0.031 0.000 0.292 75 Y C 1.378 177.081 175.900 -0.328 0.000 1.137 75 Y CA 1.254 59.105 58.100 -0.415 0.000 1.285 75 Y CB -0.195 38.197 38.460 -0.115 0.000 0.991 75 Y HN 0.863 nan 8.280 nan 0.000 0.556 76 D N 0.905 121.181 120.400 -0.206 0.000 2.740 76 D HA -0.266 4.395 4.640 0.035 0.000 0.231 76 D C 1.007 177.279 176.300 -0.046 0.000 1.194 76 D CA 0.856 54.787 54.000 -0.116 0.000 0.673 76 D CB -0.882 39.817 40.800 -0.169 0.000 0.995 76 D HN 0.490 nan 8.370 nan 0.000 0.411 77 E N -0.435 119.706 120.200 -0.098 0.000 2.204 77 E HA -0.063 4.307 4.350 0.035 0.000 0.194 77 E C 1.558 178.253 176.600 0.159 0.000 0.989 77 E CA 1.505 57.849 56.400 -0.094 0.000 0.824 77 E CB -0.143 29.192 29.700 -0.609 0.000 0.756 77 E HN 0.625 nan 8.360 nan 0.000 0.477 78 c N 0.543 119.323 118.600 0.300 0.000 2.626 78 c HA 0.233 4.823 4.570 0.035 0.000 0.266 78 c C 0.377 174.561 174.090 0.156 0.000 1.317 78 c CA -0.119 56.388 56.329 0.297 0.000 1.716 78 c CB -1.056 41.710 42.510 0.425 0.000 1.819 78 c HN 0.411 nan 8.230 nan 0.000 0.578 79 K N 0.087 120.539 120.400 0.087 0.000 3.257 79 K HA -0.214 4.127 4.320 0.035 0.000 0.270 79 K C -0.541 176.053 176.600 -0.009 0.000 0.984 79 K CA 0.359 56.657 56.287 0.019 0.000 0.739 79 K CB -1.242 31.270 32.500 0.020 0.000 1.351 79 K HN 0.653 nan 8.250 nan 0.000 0.463 80 I N -0.370 120.178 120.570 -0.036 0.000 2.865 80 I HA 0.227 4.418 4.170 0.035 0.000 0.302 80 I C -0.737 175.252 176.117 -0.214 0.000 1.140 80 I CA -1.034 60.177 61.300 -0.148 0.000 1.021 80 I CB 1.456 39.316 38.000 -0.232 0.000 1.233 80 I HN -0.023 nan 8.210 nan 0.000 0.427 81 K N 4.444 124.688 120.400 -0.261 0.000 2.379 81 K HA 0.157 4.498 4.320 0.035 0.000 0.284 81 K C 0.771 177.087 176.600 -0.473 0.000 1.044 81 K CA -0.348 55.765 56.287 -0.290 0.000 0.974 81 K CB 0.664 33.032 32.500 -0.220 0.000 0.962 81 K HN 0.720 nan 8.250 nan 0.000 0.474 82 c N 2.418 120.740 118.600 -0.463 0.000 2.385 82 c HA -0.141 4.450 4.570 0.035 0.000 0.275 82 c C 2.019 175.809 174.090 -0.500 0.000 1.207 82 c CA 0.794 56.777 56.329 -0.576 0.000 1.760 82 c CB -0.537 41.271 42.510 -1.170 0.000 2.051 82 c HN 0.818 nan 8.230 nan 0.000 0.467 83 E N 0.663 120.613 120.200 -0.417 0.000 2.333 83 E HA -0.159 4.211 4.350 0.035 0.000 0.198 83 E C 1.235 177.793 176.600 -0.070 0.000 1.007 83 E CA 0.922 57.266 56.400 -0.094 0.000 0.845 83 E CB -0.432 29.242 29.700 -0.043 0.000 0.766 83 E HN 0.659 nan 8.360 nan 0.000 0.507 84 D N 0.042 120.295 120.400 -0.246 0.000 2.310 84 D HA -0.084 4.577 4.640 0.035 0.000 0.212 84 D C 1.425 177.639 176.300 -0.143 0.000 0.965 84 D CA 0.481 54.349 54.000 -0.220 0.000 0.879 84 D CB -0.353 40.260 40.800 -0.312 0.000 0.921 84 D HN 0.250 nan 8.370 nan 0.000 0.510 85 F N 0.250 120.240 119.950 0.067 0.000 2.293 85 F HA -0.003 4.544 4.527 0.034 0.000 0.300 85 F C 1.306 177.166 175.800 0.101 0.000 1.086 85 F CA 0.126 58.183 58.000 0.096 0.000 1.375 85 F CB -0.135 38.955 39.000 0.150 0.000 1.045 85 F HN -0.138 nan 8.300 nan 0.000 0.516 86 L N 2.207 123.588 121.223 0.262 0.000 2.650 86 L HA 0.144 4.505 4.340 0.035 0.000 0.239 86 L C -0.034 176.917 176.870 0.134 0.000 1.412 86 L CA -0.434 54.526 54.840 0.199 0.000 1.219 86 L CB -1.213 40.965 42.059 0.198 0.000 1.534 86 L HN -0.029 nan 8.230 nan 0.000 0.430 87 V N -4.600 115.397 119.914 0.138 0.000 3.156 87 V HA 0.501 4.642 4.120 0.035 0.000 0.311 87 V C 0.303 176.475 176.094 0.129 0.000 1.208 87 V CA -0.738 61.627 62.300 0.108 0.000 1.063 87 V CB 2.020 33.896 31.823 0.088 0.000 1.098 87 V HN -0.010 nan 8.190 nan 0.000 0.452 88 D N 0.543 121.014 120.400 0.119 0.000 2.277 88 D HA 0.088 4.749 4.640 0.035 0.000 0.208 88 D C 1.167 177.609 176.300 0.237 0.000 0.962 88 D CA 1.346 55.439 54.000 0.154 0.000 0.865 88 D CB 0.270 41.126 40.800 0.093 0.000 0.939 88 D HN 0.627 nan 8.370 nan 0.000 0.510 89 S N 0.202 116.001 115.700 0.165 0.000 2.562 89 S HA 0.244 4.735 4.470 0.035 0.000 0.275 89 S C 1.311 175.959 174.600 0.079 0.000 1.281 89 S CA -0.744 57.538 58.200 0.138 0.000 1.045 89 S CB 0.692 63.949 63.200 0.094 0.000 0.962 89 S HN 0.197 nan 8.310 nan 0.000 0.503 90 I N 2.129 122.678 120.570 -0.036 0.000 3.226 90 I HA 0.212 4.402 4.170 0.035 0.000 0.277 90 I C 1.926 178.021 176.117 -0.037 0.000 1.243 90 I CA 0.528 61.734 61.300 -0.157 0.000 1.459 90 I CB -0.324 37.410 38.000 -0.442 0.000 1.093 90 I HN 0.788 nan 8.210 nan 0.000 0.453 91 E N 2.946 123.151 120.200 0.009 0.000 2.086 91 E HA -0.206 4.165 4.350 0.035 0.000 0.200 91 E C -0.395 176.261 176.600 0.093 0.000 1.012 91 E CA 2.352 58.772 56.400 0.033 0.000 0.812 91 E CB -0.979 28.742 29.700 0.035 0.000 0.743 91 E HN 0.423 nan 8.360 nan 0.000 0.453 92 P HA -0.140 nan 4.420 nan 0.000 0.217 92 P C 1.129 178.714 177.300 0.475 0.000 1.150 92 P CA 1.939 65.210 63.100 0.284 0.000 0.832 92 P CB -0.104 31.747 31.700 0.251 0.000 0.787 93 A N 0.025 123.049 122.820 0.341 0.000 1.902 93 A HA -0.118 4.223 4.320 0.035 0.000 0.217 93 A C 2.507 180.139 177.584 0.079 0.000 1.181 93 A CA 1.850 53.877 52.037 -0.016 0.000 0.623 93 A CB -1.664 17.257 19.000 -0.132 0.000 0.818 93 A HN 0.055 nan 8.150 nan 0.000 0.443 94 V N 0.314 120.271 119.914 0.071 0.000 2.295 94 V HA -0.265 3.876 4.120 0.035 0.000 0.246 94 V C 2.579 178.582 176.094 -0.152 0.000 1.049 94 V CA 2.339 64.595 62.300 -0.073 0.000 1.024 94 V CB -0.608 31.167 31.823 -0.080 0.000 0.648 94 V HN 0.613 nan 8.190 nan 0.000 0.447 95 K N -0.692 119.694 120.400 -0.023 0.000 2.032 95 K HA -0.263 4.078 4.320 0.035 0.000 0.209 95 K C 2.350 178.959 176.600 0.015 0.000 1.048 95 K CA 2.144 58.431 56.287 0.001 0.000 0.927 95 K CB -0.560 31.977 32.500 0.060 0.000 0.712 95 K HN 0.569 nan 8.250 nan 0.000 0.441 96 c N 0.503 119.156 118.600 0.088 0.000 2.453 96 c HA 0.003 4.594 4.570 0.035 0.000 0.277 96 c C 2.838 176.888 174.090 -0.068 0.000 1.262 96 c CA 1.171 57.563 56.329 0.106 0.000 1.718 96 c CB -1.004 41.675 42.510 0.281 0.000 2.031 96 c HN 0.580 nan 8.230 nan 0.000 0.480 97 A N -0.387 122.345 122.820 -0.146 0.000 1.978 97 A HA -0.216 4.125 4.320 0.035 0.000 0.220 97 A C 2.178 179.648 177.584 -0.191 0.000 1.170 97 A CA 1.769 53.692 52.037 -0.190 0.000 0.636 97 A CB -0.641 17.898 19.000 -0.768 0.000 0.810 97 A HN 0.758 nan 8.150 nan 0.000 0.448 98 Q N -1.030 118.609 119.800 -0.268 0.000 2.084 98 Q HA -0.173 4.188 4.340 0.035 0.000 0.202 98 Q C 2.134 178.093 176.000 -0.068 0.000 0.978 98 Q CA 1.614 57.335 55.803 -0.137 0.000 0.844 98 Q CB -0.502 28.162 28.738 -0.124 0.000 0.898 98 Q HN 0.650 nan 8.270 nan 0.000 0.426 99 L N -0.019 121.169 121.223 -0.058 0.000 2.044 99 L HA -0.111 4.250 4.340 0.035 0.000 0.205 99 L C 2.233 179.044 176.870 -0.099 0.000 1.075 99 L CA 1.141 55.978 54.840 -0.004 0.000 0.747 99 L CB -0.571 41.556 42.059 0.113 0.000 0.903 99 L HN -0.081 nan 8.230 nan 0.000 0.435 100 V N -0.094 119.604 119.914 -0.360 0.000 2.231 100 V HA -0.342 3.799 4.120 0.035 0.000 0.248 100 V C 2.554 178.460 176.094 -0.313 0.000 1.054 100 V CA 2.143 64.027 62.300 -0.692 0.000 1.015 100 V CB -0.899 30.326 31.823 -0.996 0.000 0.638 100 V HN 0.563 nan 8.190 nan 0.000 0.444 101 L N 0.109 121.256 121.223 -0.126 0.000 2.013 101 L HA -0.241 4.120 4.340 0.035 0.000 0.212 101 L C 2.432 179.148 176.870 -0.258 0.000 1.073 101 L CA 2.118 56.806 54.840 -0.254 0.000 0.753 101 L CB -0.608 41.260 42.059 -0.318 0.000 0.890 101 L HN 0.254 nan 8.230 nan 0.000 0.432 102 K N -1.213 119.098 120.400 -0.149 0.000 2.155 102 K HA -0.114 4.227 4.320 0.035 0.000 0.203 102 K C 2.053 178.609 176.600 -0.073 0.000 1.052 102 K CA 1.477 57.702 56.287 -0.104 0.000 0.948 102 K CB -0.108 32.362 32.500 -0.050 0.000 0.728 102 K HN 0.555 nan 8.250 nan 0.000 0.448 103 Q N 0.064 119.839 119.800 -0.043 0.000 2.165 103 Q HA -0.038 4.323 4.340 0.035 0.000 0.197 103 Q C 1.568 177.555 176.000 -0.022 0.000 0.952 103 Q CA 0.912 56.726 55.803 0.018 0.000 0.848 103 Q CB 0.341 29.175 28.738 0.161 0.000 0.931 103 Q HN 0.361 nan 8.270 nan 0.000 0.470 104 Q N -0.665 119.084 119.800 -0.085 0.000 2.245 104 Q HA 0.227 4.588 4.340 0.035 0.000 0.236 104 Q C 0.373 176.263 176.000 -0.183 0.000 0.842 104 Q CA 0.284 56.020 55.803 -0.112 0.000 0.945 104 Q CB 1.765 30.434 28.738 -0.115 0.000 1.122 104 Q HN 0.332 nan 8.270 nan 0.000 0.506 105 G N 0.554 109.202 108.800 -0.254 0.000 2.741 105 G HA2 -0.295 3.686 3.960 0.035 0.000 0.222 105 G HA3 -0.295 3.686 3.960 0.035 0.000 0.222 105 G C -0.273 174.384 174.900 -0.406 0.000 1.364 105 G CA -0.121 44.756 45.100 -0.372 0.000 0.866 105 G HN 0.400 nan 8.290 nan 0.000 0.555 106 W N 0.123 121.100 121.300 -0.539 0.000 2.467 106 W HA 0.088 4.767 4.660 0.033 0.000 0.275 106 W C 3.038 179.067 176.519 -0.817 0.000 1.239 106 W CA 1.741 58.540 57.345 -0.910 0.000 1.266 106 W CB -0.209 27.958 29.460 -2.154 0.000 1.112 106 W HN 0.909 nan 8.180 nan 0.000 0.576 107 T N -2.292 111.983 114.554 -0.465 0.000 3.007 107 T HA -0.050 4.321 4.350 0.035 0.000 0.270 107 T C 1.868 176.535 174.700 -0.055 0.000 1.107 107 T CA 1.024 63.016 62.100 -0.181 0.000 1.118 107 T CB -0.524 68.303 68.868 -0.068 0.000 0.889 107 T HN 0.087 nan 8.240 nan 0.000 0.506 108 A N 0.962 123.677 122.820 -0.175 0.000 1.997 108 A HA -0.040 4.301 4.320 0.035 0.000 0.221 108 A C 1.125 178.445 177.584 -0.441 0.000 1.172 108 A CA 0.508 52.316 52.037 -0.382 0.000 0.645 108 A CB -0.826 17.727 19.000 -0.745 0.000 0.813 108 A HN 0.752 nan 8.150 nan 0.000 0.454 109 W N 0.688 122.005 121.300 0.029 0.000 2.322 109 W HA 0.291 4.975 4.660 0.040 0.000 0.307 109 W C 1.422 178.041 176.519 0.166 0.000 1.220 109 W CA 0.028 57.450 57.345 0.130 0.000 1.210 109 W CB 0.857 30.445 29.460 0.213 0.000 1.223 109 W HN 0.484 nan 8.180 nan 0.000 0.511 110 S N 0.287 116.149 115.700 0.270 0.000 2.469 110 S HA -0.202 4.289 4.470 0.035 0.000 0.238 110 S C 1.524 176.252 174.600 0.214 0.000 0.998 110 S CA 1.746 60.064 58.200 0.197 0.000 0.957 110 S CB -0.463 62.828 63.200 0.151 0.000 0.764 110 S HN 0.533 nan 8.310 nan 0.000 0.514 111 T N -3.264 111.504 114.554 0.356 0.000 3.129 111 T HA 0.056 4.427 4.350 0.035 0.000 0.251 111 T C 1.303 176.118 174.700 0.192 0.000 1.117 111 T CA -0.051 62.255 62.100 0.343 0.000 1.034 111 T CB -0.805 68.350 68.868 0.480 0.000 0.968 111 T HN 0.668 nan 8.240 nan 0.000 0.526 112 W N 3.620 124.965 121.300 0.075 0.000 2.364 112 W HA -0.227 4.452 4.660 0.032 0.000 0.281 112 W C 1.831 178.259 176.519 -0.151 0.000 1.219 112 W CA 1.370 58.721 57.345 0.010 0.000 1.220 112 W CB -0.008 29.516 29.460 0.106 0.000 1.127 112 W HN 0.488 nan 8.180 nan 0.000 0.556 113 K N -0.463 119.720 120.400 -0.362 0.000 2.209 113 K HA -0.246 4.095 4.320 0.035 0.000 0.204 113 K C 1.304 177.486 176.600 -0.696 0.000 1.048 113 K CA 1.642 57.578 56.287 -0.585 0.000 0.940 113 K CB -1.294 30.881 32.500 -0.543 0.000 0.729 113 K HN 0.169 nan 8.250 nan 0.000 0.451 114 Y N 0.283 120.338 120.300 -0.409 0.000 2.546 114 Y HA 0.066 4.637 4.550 0.035 0.000 0.287 114 Y C 1.507 177.084 175.900 -0.538 0.000 1.158 114 Y CA -0.270 57.511 58.100 -0.531 0.000 1.307 114 Y CB 0.096 37.938 38.460 -1.029 0.000 1.036 114 Y HN 0.196 nan 8.280 nan 0.000 0.532 115 c N -0.924 117.345 118.600 -0.551 0.000 3.882 115 c HA 0.113 4.704 4.570 0.035 0.000 0.340 115 c C 1.579 174.991 174.090 -1.130 0.000 1.563 115 c CA -0.072 55.876 56.329 -0.635 0.000 1.870 115 c CB -0.096 42.162 42.510 -0.420 0.000 2.795 115 c HN 0.554 nan 8.230 nan 0.000 0.692 116 D N 1.148 120.704 120.400 -1.406 0.000 2.340 116 D HA 0.172 4.832 4.640 0.035 0.000 0.220 116 D C 1.009 176.916 176.300 -0.656 0.000 1.039 116 D CA 0.610 53.673 54.000 -1.560 0.000 0.866 116 D CB 0.021 39.904 40.800 -1.529 0.000 0.913 116 D HN 0.445 nan 8.370 nan 0.000 0.523 117 G N -0.426 108.078 108.800 -0.494 0.000 2.940 117 G HA2 0.359 4.340 3.960 0.035 0.000 0.164 117 G HA3 0.359 4.340 3.960 0.035 0.000 0.164 117 G C -0.462 174.305 174.900 -0.221 0.000 1.326 117 G CA -0.594 44.335 45.100 -0.284 0.000 1.020 117 G HN 0.061 nan 8.290 nan 0.000 0.586 118 T N 1.445 115.908 114.554 -0.151 0.000 2.761 118 T HA 0.378 4.749 4.350 0.035 0.000 0.287 118 T C -0.016 174.620 174.700 -0.107 0.000 0.931 118 T CA 0.533 62.567 62.100 -0.110 0.000 1.164 118 T CB -0.278 68.544 68.868 -0.076 0.000 0.876 118 T HN 0.170 nan 8.240 nan 0.000 0.534 119 L N 4.899 126.060 121.223 -0.103 0.000 2.342 119 L HA 0.504 4.865 4.340 0.035 0.000 0.271 119 L C -1.890 174.953 176.870 -0.044 0.000 1.008 119 L CA -2.516 52.277 54.840 -0.079 0.000 0.818 119 L CB 1.061 43.059 42.059 -0.103 0.000 1.296 119 L HN 0.369 nan 8.230 nan 0.000 0.427 120 P HA 0.012 nan 4.420 nan 0.000 0.267 120 P C -0.324 176.979 177.300 0.005 0.000 1.200 120 P CA -0.087 63.010 63.100 -0.004 0.000 0.772 120 P CB 0.600 32.305 31.700 0.008 0.000 0.855 121 S N 1.620 117.325 115.700 0.009 0.000 2.558 121 S HA -0.053 4.438 4.470 0.035 0.000 0.293 121 S C 1.146 175.779 174.600 0.055 0.000 1.292 121 S CA -0.348 57.867 58.200 0.024 0.000 1.063 121 S CB -0.203 63.010 63.200 0.021 0.000 0.831 121 S HN 0.392 nan 8.310 nan 0.000 0.499 122 I N 3.396 124.020 120.570 0.090 0.000 3.564 122 I HA 0.122 4.313 4.170 0.035 0.000 0.294 122 I C 1.120 177.378 176.117 0.236 0.000 1.289 122 I CA 0.674 62.070 61.300 0.159 0.000 1.325 122 I CB -0.131 38.012 38.000 0.239 0.000 1.039 122 I HN 0.627 nan 8.210 nan 0.000 0.474 123 D N 0.636 121.141 120.400 0.174 0.000 2.348 123 D HA -0.138 4.522 4.640 0.035 0.000 0.216 123 D C 1.762 178.155 176.300 0.154 0.000 0.970 123 D CA 0.932 55.063 54.000 0.218 0.000 0.889 123 D CB -0.209 40.641 40.800 0.083 0.000 0.912 123 D HN 0.532 nan 8.370 nan 0.000 0.524 124 D N -0.359 120.087 120.400 0.077 0.000 2.265 124 D HA -0.150 4.511 4.640 0.035 0.000 0.208 124 D C 1.355 177.632 176.300 -0.039 0.000 0.977 124 D CA 0.433 54.445 54.000 0.020 0.000 0.871 124 D CB -0.589 40.213 40.800 0.003 0.000 0.925 124 D HN 0.212 nan 8.370 nan 0.000 0.485 125 c N -0.435 118.109 118.600 -0.094 0.000 2.539 125 c HA 0.228 4.819 4.570 0.035 0.000 0.268 125 c C 0.806 174.483 174.090 -0.688 0.000 1.395 125 c CA -0.384 55.711 56.329 -0.391 0.000 1.757 125 c CB -1.519 40.671 42.510 -0.533 0.000 1.851 125 c HN 0.143 nan 8.230 nan 0.000 0.545 126 F N 0.000 119.927 119.950 -0.038 0.000 2.286 126 F HA 0.000 4.548 4.527 0.034 0.000 0.279 126 F CA 0.000 57.970 58.000 -0.049 0.000 1.383 126 F CB 0.000 38.930 39.000 -0.116 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574