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 2qkm_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSFTNATFSQ VLDDLSARFI LNLPAEEQSS VERLCFQIEQ AHWFYEDFIR DATA SEQUENCE AQNDQLPSLG LRVFSAKLFA HCXXXXKWSK VHEEAFDDFL RYKTRIPVRG DATA SEQUENCE AIMLDMSMQQ CVLVXXXXXX XGWGFPKGKI DKDESDVDCA IREVYEETGF DATA SEQUENCE DCSSRINPNE FIDMTIRGQN VRLYIXXXXX XXXXXXXXXX XXXXXIEWHN DATA SEQUENCE LMDLPTXXXX XXXXXXXXXX MVIPFLAPLK KWIKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 S N 1.441 117.084 115.700 -0.095 0.000 2.578 2 S HA 0.776 5.250 4.470 0.005 0.000 0.272 2 S C -0.985 173.528 174.600 -0.146 0.000 1.145 2 S CA -0.434 57.747 58.200 -0.031 0.000 0.835 2 S CB 1.332 64.550 63.200 0.030 0.000 1.104 2 S HN 0.612 nan 8.310 nan 0.000 0.458 3 F N 1.235 121.235 119.950 0.083 0.000 2.647 3 F HA 0.159 4.685 4.527 -0.002 0.000 0.300 3 F C 2.135 177.990 175.800 0.090 0.000 1.106 3 F CA -0.069 57.993 58.000 0.102 0.000 1.313 3 F CB -0.010 39.073 39.000 0.138 0.000 1.007 3 F HN 0.585 nan 8.300 nan 0.000 0.536 4 T N 0.502 115.169 114.554 0.189 0.000 2.653 4 T HA -0.294 4.060 4.350 0.005 0.000 0.267 4 T C 0.666 175.447 174.700 0.134 0.000 1.037 4 T CA 2.080 64.261 62.100 0.135 0.000 1.159 4 T CB -0.586 68.331 68.868 0.082 0.000 0.859 4 T HN 0.345 nan 8.240 nan 0.000 0.449 5 N N 0.745 119.522 118.700 0.128 0.000 2.791 5 N HA 0.546 5.289 4.740 0.005 0.000 0.265 5 N C -1.175 174.422 175.510 0.145 0.000 1.580 5 N CA -0.454 52.669 53.050 0.122 0.000 0.809 5 N CB 0.792 39.329 38.487 0.084 0.000 1.178 5 N HN 0.373 nan 8.380 nan 0.000 0.499 6 A N 0.058 123.002 122.820 0.206 0.000 2.304 6 A HA 0.531 4.854 4.320 0.005 0.000 0.323 6 A C 0.816 178.538 177.584 0.230 0.000 1.195 6 A CA -0.668 51.506 52.037 0.228 0.000 0.826 6 A CB 0.495 19.700 19.000 0.342 0.000 1.184 6 A HN 0.402 nan 8.150 nan 0.000 0.496 7 T N 2.212 116.883 114.554 0.195 0.000 3.440 7 T HA 0.001 4.354 4.350 0.005 0.000 0.260 7 T C 0.808 175.694 174.700 0.311 0.000 1.188 7 T CA 1.268 63.491 62.100 0.205 0.000 1.020 7 T CB -1.150 67.810 68.868 0.153 0.000 0.963 7 T HN 1.181 nan 8.240 nan 0.000 0.556 8 F N 0.910 120.943 119.950 0.139 0.000 2.578 8 F HA -0.409 4.121 4.527 0.006 0.000 0.656 8 F C 1.758 177.620 175.800 0.103 0.000 0.490 8 F CA 1.908 59.985 58.000 0.129 0.000 0.743 8 F CB -1.564 37.502 39.000 0.110 0.000 1.626 8 F HN 0.228 nan 8.300 nan 0.000 0.260 9 S N -0.197 115.598 115.700 0.158 0.000 2.383 9 S HA -0.270 4.203 4.470 0.005 0.000 0.229 9 S C 1.535 176.176 174.600 0.069 0.000 1.030 9 S CA 1.673 59.970 58.200 0.162 0.000 1.002 9 S CB -0.330 63.029 63.200 0.265 0.000 0.829 9 S HN 0.723 nan 8.310 nan 0.000 0.467 10 Q N 0.014 119.873 119.800 0.099 0.000 2.170 10 Q HA -0.061 4.282 4.340 0.005 0.000 0.203 10 Q C 2.195 178.255 176.000 0.099 0.000 0.976 10 Q CA 1.114 56.980 55.803 0.105 0.000 0.858 10 Q CB -0.180 28.642 28.738 0.141 0.000 0.907 10 Q HN 0.363 nan 8.270 nan 0.000 0.433 11 V N 0.412 120.358 119.914 0.053 0.000 2.270 11 V HA -0.243 3.880 4.120 0.005 0.000 0.245 11 V C 2.026 178.043 176.094 -0.128 0.000 1.043 11 V CA 1.330 63.652 62.300 0.037 0.000 1.014 11 V CB -0.356 31.487 31.823 0.033 0.000 0.645 11 V HN 0.267 nan 8.190 nan 0.000 0.447 12 L N 0.062 121.038 121.223 -0.412 0.000 2.042 12 L HA -0.200 4.144 4.340 0.005 0.000 0.210 12 L C 2.196 178.848 176.870 -0.364 0.000 1.076 12 L CA 1.935 56.443 54.840 -0.553 0.000 0.749 12 L CB -1.041 40.398 42.059 -1.033 0.000 0.893 12 L HN 0.322 nan 8.230 nan 0.000 0.432 13 D N -0.522 119.734 120.400 -0.239 0.000 2.116 13 D HA -0.241 4.402 4.640 0.005 0.000 0.193 13 D C 1.900 178.188 176.300 -0.020 0.000 0.998 13 D CA 1.497 55.455 54.000 -0.070 0.000 0.836 13 D CB -0.271 40.546 40.800 0.028 0.000 0.951 13 D HN 0.401 nan 8.370 nan 0.000 0.449 14 D N 0.629 121.055 120.400 0.044 0.000 2.088 14 D HA -0.144 4.499 4.640 0.005 0.000 0.191 14 D C 2.380 178.726 176.300 0.077 0.000 0.992 14 D CA 0.793 54.860 54.000 0.111 0.000 0.831 14 D CB -0.302 40.680 40.800 0.303 0.000 0.973 14 D HN 0.167 nan 8.370 nan 0.000 0.447 15 L N 0.548 121.833 121.223 0.103 0.000 2.189 15 L HA -0.180 4.163 4.340 0.005 0.000 0.214 15 L C 2.850 179.807 176.870 0.145 0.000 1.097 15 L CA 0.915 55.876 54.840 0.202 0.000 0.764 15 L CB -0.537 41.634 42.059 0.187 0.000 0.900 15 L HN 0.063 nan 8.230 nan 0.000 0.436 16 S N -0.539 115.158 115.700 -0.005 0.000 2.368 16 S HA -0.110 4.363 4.470 0.005 0.000 0.224 16 S C 1.993 176.583 174.600 -0.017 0.000 1.029 16 S CA 1.282 59.450 58.200 -0.054 0.000 0.988 16 S CB 0.015 63.145 63.200 -0.117 0.000 0.838 16 S HN 0.491 nan 8.310 nan 0.000 0.462 17 A N 0.429 123.239 122.820 -0.017 0.000 2.081 17 A HA 0.262 4.585 4.320 0.005 0.000 0.214 17 A C 2.020 179.556 177.584 -0.079 0.000 1.158 17 A CA 0.487 52.502 52.037 -0.036 0.000 0.724 17 A CB -0.321 18.660 19.000 -0.031 0.000 0.826 17 A HN 0.492 nan 8.150 nan 0.000 0.463 18 R N -2.262 118.176 120.500 -0.103 0.000 2.119 18 R HA 0.063 4.406 4.340 0.005 0.000 0.222 18 R C 0.762 176.715 176.300 -0.577 0.000 1.088 18 R CA 1.546 57.431 56.100 -0.359 0.000 0.984 18 R CB -0.045 30.004 30.300 -0.418 0.000 0.884 18 R HN 0.520 nan 8.270 nan 0.000 0.447 19 F N -1.302 118.606 119.950 -0.070 0.000 2.570 19 F HA 0.280 4.814 4.527 0.012 0.000 0.290 19 F C 0.647 176.447 175.800 -0.000 0.000 0.910 19 F CA -0.585 57.399 58.000 -0.025 0.000 1.119 19 F CB 0.387 39.381 39.000 -0.009 0.000 0.922 19 F HN -0.218 nan 8.300 nan 0.000 0.703 20 I N -0.064 120.602 120.570 0.159 0.000 3.660 20 I HA 0.309 4.482 4.170 0.005 0.000 0.285 20 I C 1.540 177.668 176.117 0.018 0.000 1.266 20 I CA -0.796 60.545 61.300 0.068 0.000 0.987 20 I CB 0.626 38.620 38.000 -0.009 0.000 1.417 20 I HN 0.202 nan 8.210 nan 0.000 0.590 21 L N -0.860 120.362 121.223 -0.001 0.000 3.417 21 L HA -0.323 4.020 4.340 0.005 0.000 0.368 21 L C 0.811 177.674 176.870 -0.010 0.000 0.810 21 L CA 1.651 56.483 54.840 -0.014 0.000 3.108 21 L CB -1.074 40.969 42.059 -0.026 0.000 0.687 21 L HN 0.679 nan 8.230 nan 0.000 0.756 22 N N 1.331 120.025 118.700 -0.011 0.000 2.575 22 N HA 0.385 5.128 4.740 0.005 0.000 0.275 22 N C -0.205 175.301 175.510 -0.006 0.000 1.202 22 N CA 0.158 53.199 53.050 -0.016 0.000 0.945 22 N CB 0.198 38.666 38.487 -0.032 0.000 1.247 22 N HN 0.337 nan 8.380 nan 0.000 0.510 23 L N 1.117 122.344 121.223 0.006 0.000 2.395 23 L HA 0.340 4.684 4.340 0.005 0.000 0.269 23 L C -1.622 175.252 176.870 0.005 0.000 1.133 23 L CA -1.514 53.336 54.840 0.017 0.000 0.812 23 L CB 0.104 42.183 42.059 0.034 0.000 1.125 23 L HN -0.110 nan 8.230 nan 0.000 0.452 24 P HA -0.026 nan 4.420 nan 0.000 0.271 24 P C 0.215 177.512 177.300 -0.005 0.000 1.233 24 P CA -0.068 63.031 63.100 -0.001 0.000 0.795 24 P CB 0.558 32.259 31.700 0.001 0.000 0.936 25 A N 1.160 123.975 122.820 -0.009 0.000 1.892 25 A HA -0.239 4.084 4.320 0.005 0.000 0.218 25 A C 1.919 179.495 177.584 -0.013 0.000 1.188 25 A CA 1.646 53.675 52.037 -0.013 0.000 0.631 25 A CB -0.963 18.029 19.000 -0.014 0.000 0.822 25 A HN 0.576 nan 8.150 nan 0.000 0.447 26 E N 0.037 120.230 120.200 -0.011 0.000 2.006 26 E HA -0.157 4.196 4.350 0.005 0.000 0.192 26 E C 1.727 178.321 176.600 -0.010 0.000 0.993 26 E CA 1.165 57.558 56.400 -0.012 0.000 0.808 26 E CB -0.716 28.978 29.700 -0.011 0.000 0.764 26 E HN 0.740 nan 8.360 nan 0.000 0.449 27 E N 1.233 121.429 120.200 -0.006 0.000 2.501 27 E HA -0.156 4.197 4.350 0.005 0.000 0.203 27 E C 0.414 177.018 176.600 0.007 0.000 1.072 27 E CA 0.025 56.425 56.400 0.001 0.000 0.885 27 E CB -0.181 29.524 29.700 0.008 0.000 0.813 27 E HN 0.117 nan 8.360 nan 0.000 0.556 28 Q N 0.734 120.533 119.800 -0.002 0.000 2.308 28 Q HA -0.082 4.262 4.340 0.005 0.000 0.313 28 Q C 0.366 176.364 176.000 -0.003 0.000 1.075 28 Q CA 0.701 56.500 55.803 -0.006 0.000 0.995 28 Q CB 0.435 29.161 28.738 -0.021 0.000 1.107 28 Q HN 0.135 nan 8.270 nan 0.000 0.380 29 S N 2.862 118.567 115.700 0.009 0.000 4.054 29 S HA -0.342 4.132 4.470 0.005 0.000 0.618 29 S C -0.754 173.871 174.600 0.043 0.000 2.026 29 S CA 1.234 59.450 58.200 0.027 0.000 4.205 29 S CB -1.398 61.798 63.200 -0.007 0.000 0.233 29 S HN 1.592 nan 8.310 nan 0.000 0.612 30 S N -0.603 115.117 115.700 0.035 0.000 3.312 30 S HA -0.125 4.349 4.470 0.005 0.000 0.667 30 S C 0.933 175.565 174.600 0.052 0.000 0.777 30 S CA 0.935 59.151 58.200 0.026 0.000 1.365 30 S CB -1.500 61.704 63.200 0.007 0.000 1.146 30 S HN 1.995 nan 8.310 nan 0.000 0.726 31 V N 1.606 121.554 119.914 0.057 0.000 2.428 31 V HA -0.331 3.792 4.120 0.005 0.000 0.255 31 V C 2.021 178.144 176.094 0.048 0.000 1.080 31 V CA 2.460 64.809 62.300 0.082 0.000 1.083 31 V CB -0.876 30.993 31.823 0.077 0.000 0.665 31 V HN 0.824 nan 8.190 nan 0.000 0.461 32 E N 0.754 120.958 120.200 0.006 0.000 2.132 32 E HA -0.300 4.053 4.350 0.005 0.000 0.218 32 E C 2.324 178.976 176.600 0.086 0.000 1.058 32 E CA 2.660 59.072 56.400 0.020 0.000 0.882 32 E CB -0.402 29.301 29.700 0.004 0.000 0.774 32 E HN 0.584 nan 8.360 nan 0.000 0.467 33 R N -0.694 119.857 120.500 0.086 0.000 2.090 33 R HA 0.136 4.479 4.340 0.005 0.000 0.219 33 R C 2.196 178.647 176.300 0.252 0.000 1.100 33 R CA 0.291 56.475 56.100 0.140 0.000 0.991 33 R CB -0.513 29.829 30.300 0.070 0.000 0.893 33 R HN 0.121 nan 8.270 nan 0.000 0.443 34 L N 0.554 121.899 121.223 0.203 0.000 2.010 34 L HA -0.346 3.997 4.340 0.005 0.000 0.219 34 L C 1.714 178.764 176.870 0.300 0.000 1.077 34 L CA 1.974 56.947 54.840 0.223 0.000 0.773 34 L CB -0.631 41.550 42.059 0.205 0.000 0.892 34 L HN 0.295 nan 8.230 nan 0.000 0.436 35 C N -1.480 118.046 119.300 0.376 0.000 2.432 35 C HA -0.157 4.306 4.460 0.005 0.000 0.277 35 C C 2.494 177.731 174.990 0.412 0.000 1.249 35 C CA 0.496 59.816 59.018 0.503 0.000 1.725 35 C CB -1.644 26.424 27.740 0.548 0.000 2.028 35 C HN 0.662 nan 8.230 nan 0.000 0.477 36 F N 1.830 121.926 119.950 0.244 0.000 2.087 36 F HA -0.256 4.272 4.527 0.001 0.000 0.299 36 F C 2.673 178.590 175.800 0.195 0.000 1.100 36 F CA 1.964 60.091 58.000 0.213 0.000 1.226 36 F CB -0.320 38.791 39.000 0.185 0.000 0.983 36 F HN 0.223 nan 8.300 nan 0.000 0.479 37 Q N 0.159 120.207 119.800 0.415 0.000 2.167 37 Q HA -0.117 4.226 4.340 0.005 0.000 0.202 37 Q C 2.457 178.537 176.000 0.134 0.000 0.970 37 Q CA 1.617 57.597 55.803 0.296 0.000 0.855 37 Q CB -0.414 28.510 28.738 0.310 0.000 0.911 37 Q HN 0.536 nan 8.270 nan 0.000 0.438 38 I N 0.852 121.523 120.570 0.168 0.000 2.252 38 I HA -0.247 3.926 4.170 0.005 0.000 0.245 38 I C 2.518 178.691 176.117 0.094 0.000 1.102 38 I CA 1.061 62.455 61.300 0.157 0.000 1.385 38 I CB -0.227 37.918 38.000 0.241 0.000 1.064 38 I HN 0.258 nan 8.210 nan 0.000 0.414 39 E N 0.795 121.027 120.200 0.052 0.000 2.085 39 E HA -0.300 4.053 4.350 0.005 0.000 0.194 39 E C 2.190 178.685 176.600 -0.175 0.000 0.994 39 E CA 1.505 57.858 56.400 -0.078 0.000 0.801 39 E CB -0.008 29.689 29.700 -0.004 0.000 0.743 39 E HN 0.530 nan 8.360 nan 0.000 0.453 40 Q N -0.184 119.539 119.800 -0.128 0.000 2.050 40 Q HA -0.189 4.155 4.340 0.005 0.000 0.202 40 Q C 2.246 177.892 176.000 -0.591 0.000 0.980 40 Q CA 1.397 57.101 55.803 -0.166 0.000 0.840 40 Q CB -0.222 28.486 28.738 -0.051 0.000 0.898 40 Q HN 0.359 nan 8.270 nan 0.000 0.424 41 A N 0.673 122.986 122.820 -0.846 0.000 1.903 41 A HA -0.308 4.015 4.320 0.005 0.000 0.219 41 A C 1.818 179.136 177.584 -0.443 0.000 1.191 41 A CA 2.228 53.781 52.037 -0.807 0.000 0.638 41 A CB -0.984 17.909 19.000 -0.179 0.000 0.823 41 A HN 0.515 nan 8.150 nan 0.000 0.451 42 H N -2.029 116.616 119.070 -0.708 0.000 2.353 42 H HA -0.159 4.401 4.556 0.007 0.000 0.300 42 H C 1.791 176.696 175.328 -0.705 0.000 1.090 42 H CA 1.868 57.178 56.048 -1.229 0.000 1.327 42 H CB -0.482 28.576 29.762 -1.174 0.000 1.383 42 H HN 0.695 nan 8.280 nan 0.000 0.508 43 W N -0.987 120.069 121.300 -0.406 0.000 2.519 43 W HA -0.036 4.625 4.660 0.001 0.000 0.266 43 W C 1.965 178.379 176.519 -0.176 0.000 1.253 43 W CA 0.177 57.311 57.345 -0.352 0.000 1.274 43 W CB -0.321 29.009 29.460 -0.217 0.000 1.114 43 W HN 0.129 nan 8.180 nan 0.000 0.596 44 F N -0.145 119.800 119.950 -0.007 0.000 2.084 44 F HA -0.250 4.270 4.527 -0.011 0.000 0.296 44 F C 2.597 178.443 175.800 0.077 0.000 1.111 44 F CA 1.826 59.933 58.000 0.179 0.000 1.224 44 F CB -1.042 38.081 39.000 0.205 0.000 0.991 44 F HN -0.060 nan 8.300 nan 0.000 0.471 45 Y N 1.336 121.641 120.300 0.007 0.000 2.097 45 Y HA -0.257 4.295 4.550 0.004 0.000 0.282 45 Y C 2.363 178.164 175.900 -0.165 0.000 1.152 45 Y CA 2.244 60.284 58.100 -0.100 0.000 1.136 45 Y CB -0.607 37.742 38.460 -0.186 0.000 0.975 45 Y HN 0.066 nan 8.280 nan 0.000 0.498 46 E N 0.048 120.040 120.200 -0.347 0.000 2.106 46 E HA -0.176 4.178 4.350 0.005 0.000 0.192 46 E C 1.681 178.073 176.600 -0.347 0.000 0.984 46 E CA 1.491 57.663 56.400 -0.381 0.000 0.806 46 E CB -0.226 29.327 29.700 -0.245 0.000 0.750 46 E HN 0.666 nan 8.360 nan 0.000 0.458 47 D N -1.115 119.064 120.400 -0.368 0.000 2.240 47 D HA 0.011 4.655 4.640 0.005 0.000 0.206 47 D C 1.497 177.332 176.300 -0.776 0.000 0.963 47 D CA 0.642 54.284 54.000 -0.595 0.000 0.863 47 D CB 0.057 40.392 40.800 -0.776 0.000 0.973 47 D HN 0.148 nan 8.370 nan 0.000 0.501 48 F N 0.068 119.791 119.950 -0.379 0.000 2.549 48 F HA 0.292 4.836 4.527 0.028 0.000 0.275 48 F C 2.221 177.835 175.800 -0.310 0.000 0.990 48 F CA -0.240 57.519 58.000 -0.401 0.000 1.274 48 F CB -0.218 38.344 39.000 -0.730 0.000 1.064 48 F HN -0.221 nan 8.300 nan 0.000 0.715 49 I N 0.147 120.592 120.570 -0.207 0.000 2.315 49 I HA -0.245 3.929 4.170 0.005 0.000 0.248 49 I C 2.599 178.600 176.117 -0.194 0.000 1.117 49 I CA 1.032 62.186 61.300 -0.244 0.000 1.404 49 I CB -0.257 37.572 38.000 -0.285 0.000 1.071 49 I HN 0.033 nan 8.210 nan 0.000 0.419 50 R N 1.990 122.291 120.500 -0.332 0.000 2.082 50 R HA -0.146 4.198 4.340 0.005 0.000 0.234 50 R C 2.281 178.506 176.300 -0.126 0.000 1.136 50 R CA 2.188 58.131 56.100 -0.262 0.000 0.935 50 R CB -1.032 29.073 30.300 -0.325 0.000 0.842 50 R HN 0.291 nan 8.270 nan 0.000 0.430 51 A N 0.228 122.975 122.820 -0.121 0.000 1.986 51 A HA -0.181 4.143 4.320 0.005 0.000 0.220 51 A C 1.186 178.769 177.584 -0.002 0.000 1.171 51 A CA 1.680 53.679 52.037 -0.062 0.000 0.640 51 A CB -0.438 18.524 19.000 -0.063 0.000 0.811 51 A HN 0.581 nan 8.150 nan 0.000 0.451 52 Q N -0.563 119.257 119.800 0.033 0.000 3.008 52 Q HA 0.235 4.578 4.340 0.005 0.000 0.307 52 Q C 0.287 176.343 176.000 0.094 0.000 1.273 52 Q CA -0.003 55.854 55.803 0.090 0.000 1.091 52 Q CB 0.028 28.871 28.738 0.175 0.000 1.393 52 Q HN 0.784 nan 8.270 nan 0.000 0.521 53 N N 0.088 118.820 118.700 0.054 0.000 2.509 53 N HA -0.151 4.592 4.740 0.005 0.000 0.288 53 N C 0.238 175.768 175.510 0.034 0.000 0.940 53 N CA 1.125 54.212 53.050 0.061 0.000 1.566 53 N CB -0.063 38.474 38.487 0.083 0.000 2.164 53 N HN 0.216 nan 8.380 nan 0.000 1.294 54 D N 0.266 120.669 120.400 0.005 0.000 2.719 54 D HA -0.267 4.376 4.640 0.005 0.000 0.170 54 D C 1.109 177.414 176.300 0.008 0.000 1.631 54 D CA 2.531 56.528 54.000 -0.004 0.000 1.883 54 D CB -1.225 39.576 40.800 0.001 0.000 1.378 54 D HN 0.510 nan 8.370 nan 0.000 0.448 55 Q N 0.247 120.064 119.800 0.028 0.000 2.084 55 Q HA 0.100 4.443 4.340 0.005 0.000 0.202 55 Q C 0.605 176.626 176.000 0.036 0.000 0.978 55 Q CA 1.148 56.970 55.803 0.032 0.000 0.844 55 Q CB -0.023 28.743 28.738 0.047 0.000 0.898 55 Q HN 0.583 nan 8.270 nan 0.000 0.426 56 L N 2.220 123.483 121.223 0.068 0.000 2.483 56 L HA 0.143 4.487 4.340 0.005 0.000 0.276 56 L C -1.828 175.104 176.870 0.105 0.000 1.213 56 L CA -1.738 53.172 54.840 0.117 0.000 0.843 56 L CB -0.112 42.113 42.059 0.275 0.000 1.107 56 L HN 0.200 nan 8.230 nan 0.000 0.487 57 P HA 0.009 nan 4.420 nan 0.000 0.274 57 P C -0.605 176.825 177.300 0.216 0.000 1.264 57 P CA -0.386 62.783 63.100 0.116 0.000 0.795 57 P CB 0.505 32.237 31.700 0.055 0.000 1.064 58 S N -0.175 115.624 115.700 0.165 0.000 2.078 58 S HA 0.345 4.819 4.470 0.005 0.000 0.168 58 S C -0.193 174.532 174.600 0.209 0.000 1.542 58 S CA -0.491 57.817 58.200 0.181 0.000 1.223 58 S CB -1.372 61.875 63.200 0.078 0.000 1.152 58 S HN 0.140 nan 8.310 nan 0.000 0.452 59 L N 1.724 123.122 121.223 0.292 0.000 2.473 59 L HA 0.416 4.759 4.340 0.005 0.000 0.265 59 L C 1.444 178.404 176.870 0.151 0.000 1.243 59 L CA 0.427 55.383 54.840 0.195 0.000 0.822 59 L CB 0.029 42.208 42.059 0.200 0.000 1.101 59 L HN 0.441 nan 8.230 nan 0.000 0.507 60 G N -0.643 108.172 108.800 0.025 0.000 2.488 60 G HA2 0.406 4.370 3.960 0.005 0.000 0.318 60 G HA3 0.406 4.370 3.960 0.005 0.000 0.318 60 G C 0.475 175.175 174.900 -0.334 0.000 1.188 60 G CA -0.611 44.443 45.100 -0.076 0.000 0.944 60 G HN 0.567 nan 8.290 nan 0.000 0.495 61 L N 0.401 121.377 121.223 -0.411 0.000 1.956 61 L HA -0.102 4.241 4.340 0.005 0.000 0.216 61 L C 2.811 179.600 176.870 -0.135 0.000 1.073 61 L CA 2.340 56.898 54.840 -0.468 0.000 0.762 61 L CB -0.571 41.352 42.059 -0.228 0.000 0.889 61 L HN 0.706 nan 8.230 nan 0.000 0.433 62 R N -1.186 119.289 120.500 -0.042 0.000 2.115 62 R HA -0.101 4.242 4.340 0.005 0.000 0.230 62 R C 1.977 178.303 176.300 0.044 0.000 1.111 62 R CA 1.501 57.639 56.100 0.063 0.000 0.976 62 R CB -0.169 30.145 30.300 0.024 0.000 0.870 62 R HN 0.413 nan 8.270 nan 0.000 0.445 63 V N 0.601 120.517 119.914 0.003 0.000 2.295 63 V HA -0.234 3.889 4.120 0.005 0.000 0.246 63 V C 2.021 178.136 176.094 0.036 0.000 1.049 63 V CA 1.933 64.244 62.300 0.018 0.000 1.024 63 V CB -0.795 31.040 31.823 0.020 0.000 0.648 63 V HN 0.328 nan 8.190 nan 0.000 0.447 64 F N 0.897 120.754 119.950 -0.155 0.000 2.163 64 F HA -0.106 4.424 4.527 0.005 0.000 0.297 64 F C 2.696 178.427 175.800 -0.115 0.000 1.094 64 F CA 1.744 59.636 58.000 -0.180 0.000 1.290 64 F CB -0.371 38.422 39.000 -0.345 0.000 1.017 64 F HN 0.059 nan 8.300 nan 0.000 0.483 65 S N 0.185 115.862 115.700 -0.039 0.000 2.348 65 S HA -0.174 4.300 4.470 0.005 0.000 0.221 65 S C 2.336 176.963 174.600 0.045 0.000 1.033 65 S CA 1.315 59.513 58.200 -0.004 0.000 1.010 65 S CB -0.910 62.461 63.200 0.286 0.000 0.891 65 S HN 0.554 nan 8.310 nan 0.000 0.442 66 A N 1.445 124.288 122.820 0.038 0.000 1.908 66 A HA -0.132 4.191 4.320 0.005 0.000 0.218 66 A C 2.141 179.734 177.584 0.016 0.000 1.181 66 A CA 1.642 53.693 52.037 0.023 0.000 0.627 66 A CB -0.556 18.445 19.000 0.002 0.000 0.818 66 A HN 0.566 nan 8.150 nan 0.000 0.445 67 K N -0.990 119.375 120.400 -0.058 0.000 2.097 67 K HA -0.084 4.239 4.320 0.005 0.000 0.205 67 K C 1.923 178.420 176.600 -0.172 0.000 1.050 67 K CA 1.265 57.514 56.287 -0.064 0.000 0.938 67 K CB -0.372 32.119 32.500 -0.015 0.000 0.718 67 K HN 0.439 nan 8.250 nan 0.000 0.442 68 L N 0.466 121.449 121.223 -0.400 0.000 2.083 68 L HA -0.096 4.247 4.340 0.005 0.000 0.209 68 L C 1.037 177.684 176.870 -0.370 0.000 1.083 68 L CA 1.476 55.981 54.840 -0.559 0.000 0.752 68 L CB -0.271 41.290 42.059 -0.830 0.000 0.899 68 L HN -0.028 nan 8.230 nan 0.000 0.433 69 F N 0.605 120.418 119.950 -0.228 0.000 2.730 69 F HA 0.272 4.803 4.527 0.007 0.000 0.333 69 F C 0.982 176.741 175.800 -0.069 0.000 1.215 69 F CA 0.465 58.378 58.000 -0.146 0.000 1.388 69 F CB -0.569 38.324 39.000 -0.180 0.000 1.418 69 F HN 0.176 nan 8.300 nan 0.000 0.576 70 A N -0.736 122.137 122.820 0.088 0.000 3.106 70 A HA 0.415 4.738 4.320 0.005 0.000 0.227 70 A C 0.009 177.677 177.584 0.139 0.000 0.920 70 A CA -0.225 51.877 52.037 0.109 0.000 1.088 70 A CB -0.521 18.538 19.000 0.099 0.000 1.233 70 A HN 0.503 nan 8.150 nan 0.000 0.503 71 H N -1.537 117.484 119.070 -0.082 0.000 3.412 71 H HA 0.152 4.712 4.556 0.007 0.000 0.233 71 H C 1.102 176.393 175.328 -0.061 0.000 0.953 71 H CA 0.566 56.564 56.048 -0.083 0.000 1.049 71 H CB 0.420 30.106 29.762 -0.127 0.000 1.406 71 H HN 0.703 nan 8.280 nan 0.000 0.557 78 W N 2.927 124.261 121.300 0.057 0.000 2.481 78 W HA 0.143 4.806 4.660 0.005 0.000 0.293 78 W C 0.885 177.429 176.519 0.041 0.000 1.201 78 W CA 1.317 58.684 57.345 0.038 0.000 1.328 78 W CB 0.334 29.810 29.460 0.026 0.000 1.112 78 W HN 0.543 nan 8.180 nan 0.000 0.546 79 S N 0.949 116.837 115.700 0.314 0.000 2.653 79 S HA -0.140 4.333 4.470 0.005 0.000 0.233 79 S C 1.387 175.867 174.600 -0.200 0.000 0.970 79 S CA 1.261 59.544 58.200 0.139 0.000 0.947 79 S CB -0.528 62.891 63.200 0.365 0.000 0.771 79 S HN 0.400 nan 8.310 nan 0.000 0.538 80 K N 0.452 120.698 120.400 -0.257 0.000 2.366 80 K HA 0.149 4.472 4.320 0.005 0.000 0.198 80 K C 1.395 177.787 176.600 -0.346 0.000 1.044 80 K CA 0.547 56.625 56.287 -0.349 0.000 0.973 80 K CB -0.627 31.735 32.500 -0.231 0.000 0.767 80 K HN 0.135 nan 8.250 nan 0.000 0.475 81 V N 1.015 120.650 119.914 -0.464 0.000 2.287 81 V HA -0.228 3.895 4.120 0.005 0.000 0.248 81 V C 1.199 177.118 176.094 -0.293 0.000 1.053 81 V CA 1.876 63.901 62.300 -0.459 0.000 1.027 81 V CB -0.655 30.692 31.823 -0.794 0.000 0.646 81 V HN 0.536 nan 8.190 nan 0.000 0.447 82 H N -0.918 117.918 119.070 -0.390 0.000 2.540 82 H HA 0.286 4.845 4.556 0.005 0.000 0.264 82 H C 1.099 176.319 175.328 -0.180 0.000 1.427 82 H CA 0.040 55.964 56.048 -0.207 0.000 1.103 82 H CB 0.120 29.813 29.762 -0.115 0.000 1.572 82 H HN 0.291 nan 8.280 nan 0.000 0.511 83 E N -0.377 119.653 120.200 -0.284 0.000 2.490 83 E HA 0.022 4.375 4.350 0.005 0.000 0.209 83 E C 1.322 177.836 176.600 -0.144 0.000 0.971 83 E CA 0.219 56.444 56.400 -0.293 0.000 0.988 83 E CB 0.459 29.863 29.700 -0.494 0.000 1.029 83 E HN 0.417 nan 8.360 nan 0.000 0.496 84 E N 0.235 120.326 120.200 -0.181 0.000 2.106 84 E HA -0.082 4.271 4.350 0.005 0.000 0.192 84 E C 1.795 178.323 176.600 -0.121 0.000 0.984 84 E CA 1.160 57.482 56.400 -0.129 0.000 0.806 84 E CB -0.237 29.388 29.700 -0.125 0.000 0.750 84 E HN 0.315 nan 8.360 nan 0.000 0.458 85 A N 0.702 123.388 122.820 -0.224 0.000 2.016 85 A HA -0.078 4.245 4.320 0.005 0.000 0.217 85 A C 1.979 179.527 177.584 -0.060 0.000 1.162 85 A CA 0.554 52.478 52.037 -0.189 0.000 0.662 85 A CB -0.670 18.093 19.000 -0.395 0.000 0.812 85 A HN 0.256 nan 8.150 nan 0.000 0.450 86 F N 1.094 120.917 119.950 -0.212 0.000 2.134 86 F HA -0.189 4.341 4.527 0.004 0.000 0.299 86 F C 1.905 177.693 175.800 -0.021 0.000 1.097 86 F CA 1.994 59.944 58.000 -0.082 0.000 1.264 86 F CB -0.080 38.832 39.000 -0.147 0.000 1.001 86 F HN 0.298 nan 8.300 nan 0.000 0.479 87 D N 0.579 120.987 120.400 0.013 0.000 2.104 87 D HA -0.210 4.433 4.640 0.005 0.000 0.194 87 D C 1.706 177.888 176.300 -0.197 0.000 0.994 87 D CA 1.824 55.769 54.000 -0.092 0.000 0.830 87 D CB -0.331 40.445 40.800 -0.040 0.000 0.959 87 D HN 0.334 nan 8.370 nan 0.000 0.452 88 D N -0.388 119.917 120.400 -0.158 0.000 2.097 88 D HA -0.159 4.484 4.640 0.005 0.000 0.197 88 D C 1.860 178.012 176.300 -0.245 0.000 0.984 88 D CA 0.394 54.244 54.000 -0.251 0.000 0.826 88 D CB -0.823 39.927 40.800 -0.083 0.000 0.973 88 D HN 0.247 nan 8.370 nan 0.000 0.460 89 F N 1.055 120.875 119.950 -0.216 0.000 2.346 89 F HA -0.145 4.385 4.527 0.004 0.000 0.301 89 F C 1.863 177.547 175.800 -0.193 0.000 1.070 89 F CA 0.938 58.855 58.000 -0.138 0.000 1.407 89 F CB -0.006 38.928 39.000 -0.111 0.000 1.072 89 F HN -0.073 nan 8.300 nan 0.000 0.543 90 L N -1.158 119.886 121.223 -0.299 0.000 2.354 90 L HA 0.058 4.401 4.340 0.005 0.000 0.212 90 L C 2.366 179.068 176.870 -0.281 0.000 1.091 90 L CA 0.429 55.080 54.840 -0.316 0.000 0.828 90 L CB -0.385 41.483 42.059 -0.318 0.000 0.973 90 L HN -0.101 nan 8.230 nan 0.000 0.461 91 R N -0.398 119.891 120.500 -0.352 0.000 2.153 91 R HA -0.070 4.274 4.340 0.005 0.000 0.218 91 R C 1.662 177.810 176.300 -0.253 0.000 1.072 91 R CA 1.050 56.950 56.100 -0.334 0.000 0.990 91 R CB -0.045 30.003 30.300 -0.420 0.000 0.889 91 R HN 0.317 nan 8.270 nan 0.000 0.452 92 Y N 0.377 120.597 120.300 -0.134 0.000 2.490 92 Y HA 0.031 4.584 4.550 0.005 0.000 0.281 92 Y C 1.007 176.818 175.900 -0.147 0.000 1.174 92 Y CA 0.032 58.059 58.100 -0.121 0.000 1.295 92 Y CB 0.383 38.781 38.460 -0.104 0.000 1.062 92 Y HN 0.087 nan 8.280 nan 0.000 0.522 93 K N -0.546 119.813 120.400 -0.069 0.000 2.397 93 K HA 0.235 4.558 4.320 0.005 0.000 0.202 93 K C -0.193 176.381 176.600 -0.044 0.000 1.022 93 K CA 0.178 56.414 56.287 -0.085 0.000 1.141 93 K CB 0.531 32.932 32.500 -0.164 0.000 0.857 93 K HN -0.152 nan 8.250 nan 0.000 0.514 94 T N 1.592 116.131 114.554 -0.025 0.000 3.143 94 T HA 0.282 4.635 4.350 0.005 0.000 0.312 94 T C -1.351 173.354 174.700 0.008 0.000 0.986 94 T CA -0.826 61.266 62.100 -0.013 0.000 1.024 94 T CB 1.093 69.947 68.868 -0.024 0.000 1.030 94 T HN 0.068 nan 8.240 nan 0.000 0.448 95 R N 3.401 123.910 120.500 0.015 0.000 2.402 95 R HA 0.344 4.687 4.340 0.005 0.000 0.290 95 R C -0.193 176.115 176.300 0.014 0.000 1.321 95 R CA -0.557 55.559 56.100 0.026 0.000 1.283 95 R CB 1.008 31.327 30.300 0.032 0.000 1.111 95 R HN 0.718 nan 8.270 nan 0.000 0.578 96 I N 2.638 123.215 120.570 0.012 0.000 2.471 96 I HA 0.262 4.435 4.170 0.005 0.000 0.286 96 I C -2.156 173.966 176.117 0.008 0.000 1.079 96 I CA -1.749 59.555 61.300 0.007 0.000 1.398 96 I CB 1.013 39.016 38.000 0.005 0.000 1.403 96 I HN 0.188 nan 8.210 nan 0.000 0.530 97 P HA 0.030 nan 4.420 nan 0.000 0.265 97 P C -0.870 176.431 177.300 0.002 0.000 1.193 97 P CA -0.132 62.966 63.100 -0.002 0.000 0.765 97 P CB 0.761 32.453 31.700 -0.014 0.000 0.823 98 V N 1.638 121.554 119.914 0.003 0.000 2.547 98 V HA 0.725 4.848 4.120 0.005 0.000 0.299 98 V C -0.262 175.829 176.094 -0.006 0.000 1.040 98 V CA -0.889 61.416 62.300 0.008 0.000 0.913 98 V CB 2.011 33.846 31.823 0.019 0.000 0.992 98 V HN 0.246 nan 8.190 nan 0.000 0.449 99 R N 2.510 123.017 120.500 0.012 0.000 2.513 99 R HA 0.873 5.216 4.340 0.005 0.000 0.301 99 R C 0.166 176.500 176.300 0.057 0.000 0.968 99 R CA 0.494 56.611 56.100 0.028 0.000 0.872 99 R CB 1.916 32.266 30.300 0.083 0.000 1.177 99 R HN 1.314 nan 8.270 nan 0.000 0.444 100 G N 0.120 108.950 108.800 0.049 0.000 2.749 100 G HA2 0.782 4.745 3.960 0.005 0.000 0.300 100 G HA3 0.782 4.745 3.960 0.005 0.000 0.300 100 G C -1.708 173.239 174.900 0.079 0.000 1.352 100 G CA -0.289 44.844 45.100 0.055 0.000 0.789 100 G HN 0.647 nan 8.290 nan 0.000 0.509 101 A N -0.780 122.062 122.820 0.036 0.000 2.515 101 A HA 0.783 5.107 4.320 0.005 0.000 0.298 101 A C -1.204 176.341 177.584 -0.065 0.000 1.059 101 A CA -0.561 51.492 52.037 0.026 0.000 0.698 101 A CB 1.302 20.357 19.000 0.092 0.000 1.289 101 A HN 0.658 nan 8.150 nan 0.000 0.404 102 I N 1.994 122.473 120.570 -0.152 0.000 2.355 102 I HA 0.313 4.487 4.170 0.005 0.000 0.288 102 I C -0.504 175.576 176.117 -0.062 0.000 0.999 102 I CA -0.002 61.196 61.300 -0.169 0.000 1.163 102 I CB 1.450 39.166 38.000 -0.473 0.000 1.316 102 I HN 0.596 nan 8.210 nan 0.000 0.454 103 M N 7.577 127.170 119.600 -0.012 0.000 2.066 103 M HA 0.472 4.956 4.480 0.005 0.000 0.340 103 M C -0.867 175.474 176.300 0.068 0.000 1.053 103 M CA -0.334 54.962 55.300 -0.007 0.000 0.983 103 M CB 1.288 33.825 32.600 -0.105 0.000 1.520 103 M HN 0.385 nan 8.290 nan 0.000 0.428 104 L N 2.935 124.256 121.223 0.164 0.000 2.331 104 L HA 0.440 4.784 4.340 0.005 0.000 0.275 104 L C 0.271 177.332 176.870 0.319 0.000 1.022 104 L CA -0.995 54.020 54.840 0.291 0.000 0.812 104 L CB 1.264 43.445 42.059 0.204 0.000 1.257 104 L HN 0.649 nan 8.230 nan 0.000 0.435 105 D N 1.963 122.547 120.400 0.306 0.000 2.314 105 D HA -0.003 4.640 4.640 0.005 0.000 0.252 105 D C 0.981 177.308 176.300 0.045 0.000 1.295 105 D CA -0.275 53.746 54.000 0.036 0.000 0.995 105 D CB 0.497 41.085 40.800 -0.353 0.000 1.125 105 D HN 0.317 nan 8.370 nan 0.000 0.537 106 M N -0.649 118.948 119.600 -0.006 0.000 2.175 106 M HA -0.121 4.362 4.480 0.005 0.000 0.264 106 M C 2.129 178.441 176.300 0.019 0.000 1.063 106 M CA 1.058 56.370 55.300 0.019 0.000 1.119 106 M CB -1.314 31.286 32.600 -0.001 0.000 1.377 106 M HN 0.501 nan 8.290 nan 0.000 0.415 107 S N 0.118 115.809 115.700 -0.014 0.000 2.419 107 S HA -0.093 4.381 4.470 0.005 0.000 0.235 107 S C 1.293 175.913 174.600 0.034 0.000 1.019 107 S CA 0.859 59.055 58.200 -0.007 0.000 0.982 107 S CB -0.120 63.053 63.200 -0.044 0.000 0.789 107 S HN 0.535 nan 8.310 nan 0.000 0.490 108 M N -0.364 119.276 119.600 0.068 0.000 2.751 108 M HA -0.176 4.308 4.480 0.005 0.000 0.199 108 M C 0.523 176.887 176.300 0.108 0.000 0.550 108 M CA 0.683 56.051 55.300 0.114 0.000 0.640 108 M CB -2.011 30.663 32.600 0.123 0.000 2.351 108 M HN 0.440 nan 8.290 nan 0.000 0.613 109 Q N -0.517 119.335 119.800 0.087 0.000 2.143 109 Q HA 0.283 4.627 4.340 0.005 0.000 0.242 109 Q C 0.179 176.239 176.000 0.100 0.000 0.790 109 Q CA 0.468 56.321 55.803 0.083 0.000 0.954 109 Q CB 1.075 29.843 28.738 0.050 0.000 1.155 109 Q HN 0.737 nan 8.270 nan 0.000 0.474 110 Q N 0.623 120.496 119.800 0.120 0.000 2.333 110 Q HA 0.460 4.803 4.340 0.005 0.000 0.267 110 Q C -0.967 175.274 176.000 0.402 0.000 1.012 110 Q CA -0.398 55.525 55.803 0.200 0.000 0.824 110 Q CB 1.368 30.158 28.738 0.087 0.000 1.290 110 Q HN 0.332 nan 8.270 nan 0.000 0.449 111 C N 0.388 119.891 119.300 0.337 0.000 2.913 111 C HA 0.857 5.320 4.460 0.005 0.000 0.322 111 C C -0.384 174.480 174.990 -0.209 0.000 1.292 111 C CA -1.074 58.055 59.018 0.185 0.000 1.649 111 C CB 0.757 28.612 27.740 0.193 0.000 2.139 111 C HN 0.668 nan 8.230 nan 0.000 0.475 112 V N 2.364 121.971 119.914 -0.512 0.000 2.394 112 V HA 0.637 4.761 4.120 0.005 0.000 0.282 112 V C -0.639 175.186 176.094 -0.448 0.000 1.031 112 V CA -0.358 61.485 62.300 -0.760 0.000 0.881 112 V CB 0.952 32.169 31.823 -1.011 0.000 0.982 112 V HN 0.794 nan 8.190 nan 0.000 0.451 113 L N 7.659 128.645 121.223 -0.395 0.000 2.401 113 L HA 0.512 4.856 4.340 0.005 0.000 0.263 113 L C -0.127 176.747 176.870 0.006 0.000 1.004 113 L CA -0.438 54.243 54.840 -0.265 0.000 0.881 113 L CB 1.434 43.342 42.059 -0.252 0.000 1.219 113 L HN 0.496 nan 8.230 nan 0.000 0.441 123 W N 0.966 122.186 121.300 -0.133 0.000 1.678 123 W HA 0.608 5.271 4.660 0.006 0.000 0.534 123 W C 1.015 177.438 176.519 -0.160 0.000 2.110 123 W CA 1.351 58.608 57.345 -0.146 0.000 2.377 123 W CB -0.212 29.134 29.460 -0.190 0.000 2.106 123 W HN 0.763 nan 8.180 nan 0.000 0.814 124 G N -1.501 107.336 108.800 0.061 0.000 2.340 124 G HA2 0.338 4.301 3.960 0.005 0.000 0.300 124 G HA3 0.338 4.301 3.960 0.005 0.000 0.300 124 G C -2.040 172.736 174.900 -0.206 0.000 1.488 124 G CA -1.504 43.526 45.100 -0.117 0.000 0.878 124 G HN 0.160 nan 8.290 nan 0.000 0.618 125 F N 1.616 121.521 119.950 -0.074 0.000 2.429 125 F HA 0.384 4.914 4.527 0.005 0.000 0.348 125 F C -1.192 174.550 175.800 -0.097 0.000 1.109 125 F CA -1.329 56.594 58.000 -0.127 0.000 1.232 125 F CB 1.101 39.959 39.000 -0.236 0.000 1.157 125 F HN 0.095 nan 8.300 nan 0.000 0.564 126 P HA 0.028 nan 4.420 nan 0.000 0.260 126 P C -1.051 176.280 177.300 0.051 0.000 1.207 126 P CA 0.140 63.269 63.100 0.049 0.000 0.780 126 P CB 0.185 31.903 31.700 0.029 0.000 0.789 127 K N 1.961 122.385 120.400 0.040 0.000 2.607 127 K HA 0.829 5.152 4.320 0.005 0.000 0.287 127 K C -1.178 175.440 176.600 0.030 0.000 0.996 127 K CA -1.037 55.269 56.287 0.031 0.000 0.876 127 K CB 1.634 34.142 32.500 0.013 0.000 1.496 127 K HN 0.422 nan 8.250 nan 0.000 0.415 128 G N 0.976 109.794 108.800 0.029 0.000 2.576 128 G HA2 0.325 4.288 3.960 0.005 0.000 0.290 128 G HA3 0.325 4.288 3.960 0.005 0.000 0.290 128 G C -1.682 173.232 174.900 0.024 0.000 1.442 128 G CA -1.114 44.001 45.100 0.026 0.000 0.792 128 G HN 0.447 nan 8.290 nan 0.000 0.491 129 K N 0.051 120.463 120.400 0.019 0.000 2.414 129 K HA 0.216 4.539 4.320 0.005 0.000 0.272 129 K C 0.445 177.055 176.600 0.016 0.000 0.993 129 K CA -0.102 56.194 56.287 0.016 0.000 0.964 129 K CB 1.609 34.116 32.500 0.012 0.000 0.925 129 K HN 0.424 nan 8.250 nan 0.000 0.487 130 I N 1.392 121.970 120.570 0.013 0.000 2.882 130 I HA -0.101 4.072 4.170 0.005 0.000 0.286 130 I C 0.518 176.642 176.117 0.011 0.000 1.139 130 I CA 0.204 61.513 61.300 0.013 0.000 1.379 130 I CB 0.705 38.710 38.000 0.009 0.000 1.410 130 I HN 0.607 nan 8.210 nan 0.000 0.594 131 D N 5.820 126.226 120.400 0.011 0.000 2.370 131 D HA 0.073 4.716 4.640 0.005 0.000 0.230 131 D C 0.039 176.343 176.300 0.006 0.000 1.143 131 D CA 0.395 54.400 54.000 0.009 0.000 0.834 131 D CB -0.005 40.801 40.800 0.009 0.000 0.944 131 D HN 0.424 nan 8.370 nan 0.000 0.504 132 K N -0.194 120.210 120.400 0.006 0.000 3.192 132 K HA -0.265 4.058 4.320 0.005 0.000 0.278 132 K C 0.185 176.786 176.600 0.002 0.000 1.164 132 K CA 0.997 57.287 56.287 0.004 0.000 0.816 132 K CB -1.032 31.471 32.500 0.005 0.000 1.256 132 K HN 0.326 nan 8.250 nan 0.000 0.497 133 D N -1.273 119.128 120.400 0.003 0.000 1.697 133 D HA -0.057 4.587 4.640 0.005 0.000 0.521 133 D C -0.727 175.574 176.300 0.002 0.000 1.190 133 D CA -0.019 53.982 54.000 0.001 0.000 1.081 133 D CB 0.149 40.949 40.800 0.000 0.000 2.624 133 D HN 0.116 nan 8.370 nan 0.000 0.313 134 E N 1.397 121.598 120.200 0.003 0.000 2.425 134 E HA 0.272 4.625 4.350 0.005 0.000 0.258 134 E C 0.033 176.637 176.600 0.007 0.000 1.151 134 E CA 0.159 56.560 56.400 0.003 0.000 0.958 134 E CB 0.694 30.395 29.700 0.002 0.000 0.968 134 E HN 0.253 nan 8.360 nan 0.000 0.451 135 S N 1.416 117.120 115.700 0.006 0.000 2.587 135 S HA -0.031 4.442 4.470 0.005 0.000 0.260 135 S C 0.836 175.453 174.600 0.029 0.000 1.353 135 S CA -0.613 57.596 58.200 0.014 0.000 0.995 135 S CB 0.321 63.526 63.200 0.009 0.000 0.912 135 S HN 0.409 nan 8.310 nan 0.000 0.568 136 D N 0.793 121.222 120.400 0.050 0.000 2.144 136 D HA -0.089 4.554 4.640 0.005 0.000 0.199 136 D C 1.897 178.299 176.300 0.172 0.000 0.984 136 D CA 0.877 54.936 54.000 0.098 0.000 0.834 136 D CB -0.365 40.484 40.800 0.082 0.000 0.955 136 D HN 0.289 nan 8.370 nan 0.000 0.465 137 V N 0.631 120.580 119.914 0.059 0.000 2.488 137 V HA -0.154 3.969 4.120 0.005 0.000 0.246 137 V C 1.948 177.986 176.094 -0.094 0.000 1.046 137 V CA 1.358 63.560 62.300 -0.164 0.000 1.053 137 V CB -0.503 31.186 31.823 -0.222 0.000 0.679 137 V HN 0.005 nan 8.190 nan 0.000 0.458 138 D N -0.821 119.557 120.400 -0.037 0.000 2.218 138 D HA -0.184 4.459 4.640 0.005 0.000 0.204 138 D C 2.077 178.371 176.300 -0.009 0.000 0.976 138 D CA 1.432 55.415 54.000 -0.028 0.000 0.853 138 D CB -0.150 40.640 40.800 -0.017 0.000 0.939 138 D HN 0.491 nan 8.370 nan 0.000 0.481 139 C N -0.575 118.734 119.300 0.015 0.000 2.505 139 C HA 0.316 4.779 4.460 0.005 0.000 0.279 139 C C 2.804 177.821 174.990 0.046 0.000 1.316 139 C CA 0.869 59.906 59.018 0.032 0.000 1.720 139 C CB -1.169 26.596 27.740 0.041 0.000 2.050 139 C HN 0.365 nan 8.230 nan 0.000 0.493 140 A N 0.925 123.785 122.820 0.066 0.000 1.917 140 A HA -0.143 4.181 4.320 0.005 0.000 0.219 140 A C 2.010 179.622 177.584 0.046 0.000 1.182 140 A CA 2.177 54.265 52.037 0.085 0.000 0.633 140 A CB -0.779 18.297 19.000 0.126 0.000 0.819 140 A HN 0.679 nan 8.150 nan 0.000 0.448 141 I N -0.003 120.568 120.570 0.001 0.000 2.091 141 I HA -0.371 3.802 4.170 0.005 0.000 0.239 141 I C 2.804 178.954 176.117 0.055 0.000 1.061 141 I CA 2.208 63.510 61.300 0.004 0.000 1.317 141 I CB -0.378 37.596 38.000 -0.044 0.000 1.031 141 I HN 0.523 nan 8.210 nan 0.000 0.401 142 R N 0.522 121.051 120.500 0.049 0.000 2.115 142 R HA -0.077 4.266 4.340 0.005 0.000 0.226 142 R C 1.694 178.067 176.300 0.121 0.000 1.100 142 R CA 1.023 57.178 56.100 0.091 0.000 0.980 142 R CB -0.457 29.877 30.300 0.055 0.000 0.875 142 R HN 0.271 nan 8.270 nan 0.000 0.445 143 E N 1.025 121.277 120.200 0.087 0.000 2.347 143 E HA -0.026 4.327 4.350 0.005 0.000 0.196 143 E C 1.952 178.603 176.600 0.085 0.000 1.008 143 E CA 0.576 57.022 56.400 0.076 0.000 0.852 143 E CB 0.243 29.979 29.700 0.059 0.000 0.783 143 E HN 0.240 nan 8.360 nan 0.000 0.505 144 V N 0.053 120.035 119.914 0.113 0.000 2.331 144 V HA -0.185 3.938 4.120 0.005 0.000 0.242 144 V C 2.080 178.269 176.094 0.158 0.000 1.034 144 V CA 1.213 63.590 62.300 0.128 0.000 1.027 144 V CB -0.595 31.321 31.823 0.155 0.000 0.667 144 V HN 0.208 nan 8.190 nan 0.000 0.457 145 Y N 1.181 121.517 120.300 0.060 0.000 2.128 145 Y HA -0.281 4.272 4.550 0.005 0.000 0.284 145 Y C 2.705 178.629 175.900 0.041 0.000 1.154 145 Y CA 2.363 60.494 58.100 0.052 0.000 1.149 145 Y CB -0.008 38.464 38.460 0.020 0.000 0.976 145 Y HN 0.336 nan 8.280 nan 0.000 0.505 146 E N -0.128 120.135 120.200 0.104 0.000 2.209 146 E HA -0.241 4.113 4.350 0.005 0.000 0.196 146 E C 1.472 178.050 176.600 -0.036 0.000 0.993 146 E CA 1.684 58.097 56.400 0.021 0.000 0.819 146 E CB -0.008 29.733 29.700 0.069 0.000 0.745 146 E HN 0.689 nan 8.360 nan 0.000 0.477 147 E N -1.419 118.769 120.200 -0.019 0.000 2.399 147 E HA 0.000 4.354 4.350 0.005 0.000 0.205 147 E C 1.560 178.136 176.600 -0.040 0.000 0.906 147 E CA 0.957 57.343 56.400 -0.023 0.000 0.998 147 E CB 0.818 30.519 29.700 0.000 0.000 1.002 147 E HN 0.283 nan 8.360 nan 0.000 0.501 148 T N -3.667 110.864 114.554 -0.038 0.000 2.955 148 T HA 0.258 4.611 4.350 0.005 0.000 0.251 148 T C 1.447 176.127 174.700 -0.034 0.000 1.002 148 T CA 0.355 62.434 62.100 -0.035 0.000 0.970 148 T CB 0.910 69.766 68.868 -0.021 0.000 1.091 148 T HN 0.150 nan 8.240 nan 0.000 0.495 149 G N 1.295 110.018 108.800 -0.127 0.000 2.225 149 G HA2 -0.177 3.786 3.960 0.005 0.000 0.264 149 G HA3 -0.177 3.786 3.960 0.005 0.000 0.264 149 G C -0.301 174.617 174.900 0.030 0.000 1.060 149 G CA 0.090 45.042 45.100 -0.247 0.000 0.833 149 G HN 0.686 nan 8.290 nan 0.000 0.498 150 F N 0.023 119.962 119.950 -0.018 0.000 2.588 150 F HA 0.621 5.151 4.527 0.005 0.000 0.314 150 F C -0.925 175.033 175.800 0.263 0.000 1.069 150 F CA -1.184 56.887 58.000 0.118 0.000 0.931 150 F CB 2.109 41.141 39.000 0.054 0.000 1.260 150 F HN -0.002 nan 8.300 nan 0.000 0.465 151 D N 3.620 123.800 120.400 -0.366 0.000 2.453 151 D HA 0.243 4.886 4.640 0.005 0.000 0.238 151 D C -0.190 175.956 176.300 -0.257 0.000 1.088 151 D CA -0.143 53.739 54.000 -0.197 0.000 0.854 151 D CB 1.551 42.225 40.800 -0.210 0.000 1.076 151 D HN 0.655 nan 8.370 nan 0.000 0.533 152 C N 1.768 121.070 119.300 0.003 0.000 2.697 152 C HA 0.030 4.493 4.460 0.005 0.000 0.267 152 C C 2.389 177.382 174.990 0.005 0.000 1.278 152 C CA -0.090 58.979 59.018 0.086 0.000 1.708 152 C CB -1.096 26.745 27.740 0.168 0.000 1.860 152 C HN 0.652 nan 8.230 nan 0.000 0.589 153 S N 0.717 116.389 115.700 -0.048 0.000 2.571 153 S HA -0.088 4.386 4.470 0.005 0.000 0.245 153 S C 1.554 176.127 174.600 -0.046 0.000 0.976 153 S CA 1.400 59.564 58.200 -0.061 0.000 0.954 153 S CB -0.151 63.000 63.200 -0.083 0.000 0.756 153 S HN 0.727 nan 8.310 nan 0.000 0.535 154 S N -0.386 115.298 115.700 -0.028 0.000 2.631 154 S HA 0.343 4.817 4.470 0.005 0.000 0.246 154 S C 1.048 175.661 174.600 0.022 0.000 1.068 154 S CA -0.550 57.642 58.200 -0.013 0.000 0.995 154 S CB 0.402 63.584 63.200 -0.030 0.000 0.944 154 S HN 0.386 nan 8.310 nan 0.000 0.529 155 R N 0.139 120.670 120.500 0.051 0.000 2.600 155 R HA 0.453 4.796 4.340 0.005 0.000 0.392 155 R C -1.293 175.062 176.300 0.092 0.000 1.032 155 R CA 0.025 56.178 56.100 0.087 0.000 1.139 155 R CB 0.704 31.085 30.300 0.136 0.000 1.400 155 R HN 0.164 nan 8.270 nan 0.000 0.566 156 I N 0.860 121.465 120.570 0.058 0.000 2.466 156 I HA 0.188 4.361 4.170 0.005 0.000 0.289 156 I C -0.945 175.183 176.117 0.019 0.000 1.026 156 I CA -0.962 60.367 61.300 0.047 0.000 1.078 156 I CB 1.764 39.783 38.000 0.032 0.000 1.249 156 I HN -0.090 nan 8.210 nan 0.000 0.429 157 N N 8.275 127.014 118.700 0.065 0.000 2.419 157 N HA 0.426 5.169 4.740 0.005 0.000 0.264 157 N C -2.115 173.463 175.510 0.114 0.000 1.031 157 N CA -2.083 51.014 53.050 0.077 0.000 0.951 157 N CB 1.676 40.230 38.487 0.112 0.000 1.101 157 N HN 0.234 nan 8.380 nan 0.000 0.488 158 P HA -0.071 nan 4.420 nan 0.000 0.222 158 P C 0.071 177.615 177.300 0.407 0.000 1.142 158 P CA 1.057 64.259 63.100 0.169 0.000 0.788 158 P CB 0.334 32.087 31.700 0.088 0.000 0.767 159 N N -1.323 117.494 118.700 0.196 0.000 2.388 159 N HA -0.014 4.729 4.740 0.005 0.000 0.176 159 N C 0.284 175.659 175.510 -0.224 0.000 1.062 159 N CA 0.659 53.721 53.050 0.020 0.000 0.895 159 N CB -0.071 38.429 38.487 0.023 0.000 1.018 159 N HN 0.133 nan 8.380 nan 0.000 0.456 160 E N 1.184 121.381 120.200 -0.005 0.000 1.993 160 E HA 0.236 4.589 4.350 0.005 0.000 0.271 160 E C -0.347 176.226 176.600 -0.044 0.000 1.008 160 E CA -0.329 56.082 56.400 0.018 0.000 0.814 160 E CB -0.025 29.861 29.700 0.310 0.000 1.098 160 E HN 0.265 nan 8.360 nan 0.000 0.407 161 F N -0.013 119.925 119.950 -0.019 0.000 3.084 161 F HA 0.674 5.205 4.527 0.006 0.000 0.336 161 F C -0.650 175.035 175.800 -0.191 0.000 1.230 161 F CA -1.488 56.389 58.000 -0.203 0.000 0.993 161 F CB 1.597 40.367 39.000 -0.383 0.000 1.496 161 F HN 0.056 nan 8.300 nan 0.000 0.522 162 I N 2.359 123.110 120.570 0.301 0.000 2.602 162 I HA 0.202 4.376 4.170 0.005 0.000 0.274 162 I C -2.040 174.180 176.117 0.172 0.000 1.191 162 I CA -0.429 61.003 61.300 0.220 0.000 1.068 162 I CB 0.661 38.727 38.000 0.110 0.000 1.274 162 I HN 0.726 nan 8.210 nan 0.000 0.485 163 D N 8.288 128.751 120.400 0.105 0.000 2.232 163 D HA 0.503 5.146 4.640 0.005 0.000 0.242 163 D C -0.460 175.808 176.300 -0.054 0.000 1.093 163 D CA -0.323 53.647 54.000 -0.050 0.000 0.845 163 D CB 1.740 42.393 40.800 -0.245 0.000 1.124 163 D HN 0.652 nan 8.370 nan 0.000 0.467 164 M N -0.508 119.036 119.600 -0.092 0.000 2.618 164 M HA 0.557 5.040 4.480 0.005 0.000 0.281 164 M C -1.405 174.833 176.300 -0.103 0.000 1.267 164 M CA -0.747 54.461 55.300 -0.152 0.000 0.845 164 M CB 2.502 34.915 32.600 -0.311 0.000 1.732 164 M HN -0.023 nan 8.290 nan 0.000 0.461 165 T N 2.733 117.233 114.554 -0.091 0.000 2.821 165 T HA 0.611 4.964 4.350 0.005 0.000 0.307 165 T C -0.364 174.306 174.700 -0.049 0.000 1.034 165 T CA -0.369 61.700 62.100 -0.051 0.000 0.953 165 T CB -0.052 68.791 68.868 -0.041 0.000 0.968 165 T HN 0.496 nan 8.240 nan 0.000 0.462 166 I N 2.924 123.481 120.570 -0.023 0.000 2.331 166 I HA 0.386 4.559 4.170 0.005 0.000 0.292 166 I C 1.171 177.280 176.117 -0.013 0.000 0.998 166 I CA -0.755 60.536 61.300 -0.014 0.000 1.267 166 I CB 0.765 38.780 38.000 0.025 0.000 1.386 166 I HN 0.549 nan 8.210 nan 0.000 0.476 167 R N 4.403 124.884 120.500 -0.031 0.000 3.847 167 R HA -0.250 4.093 4.340 0.005 0.000 0.304 167 R C 0.974 177.252 176.300 -0.037 0.000 1.203 167 R CA 0.786 56.857 56.100 -0.049 0.000 0.835 167 R CB -1.671 28.585 30.300 -0.074 0.000 1.253 167 R HN 1.227 nan 8.270 nan 0.000 0.516 168 G N -0.274 108.512 108.800 -0.024 0.000 2.176 168 G HA2 -0.343 3.621 3.960 0.005 0.000 0.232 168 G HA3 -0.343 3.621 3.960 0.005 0.000 0.232 168 G C -0.113 174.783 174.900 -0.006 0.000 0.986 168 G CA 0.394 45.484 45.100 -0.016 0.000 0.643 168 G HN 0.470 nan 8.290 nan 0.000 0.522 169 Q N 0.476 120.277 119.800 0.001 0.000 2.290 169 Q HA 0.578 4.921 4.340 0.005 0.000 0.259 169 Q C -0.016 175.987 176.000 0.006 0.000 0.941 169 Q CA -0.691 55.118 55.803 0.011 0.000 0.912 169 Q CB 0.367 29.122 28.738 0.029 0.000 1.244 169 Q HN 0.303 nan 8.270 nan 0.000 0.441 170 N N 2.518 121.215 118.700 -0.004 0.000 2.416 170 N HA 0.169 4.912 4.740 0.005 0.000 0.265 170 N C -1.555 173.950 175.510 -0.008 0.000 1.195 170 N CA -0.025 53.014 53.050 -0.018 0.000 0.943 170 N CB 0.647 39.114 38.487 -0.034 0.000 1.115 170 N HN 0.322 nan 8.380 nan 0.000 0.481 171 V N 4.103 124.025 119.914 0.014 0.000 2.326 171 V HA 0.310 4.434 4.120 0.005 0.000 0.281 171 V C 0.147 176.256 176.094 0.025 0.000 1.015 171 V CA -0.761 61.574 62.300 0.058 0.000 0.823 171 V CB 0.916 32.859 31.823 0.200 0.000 1.009 171 V HN 0.575 nan 8.190 nan 0.000 0.436 172 R N 5.088 125.518 120.500 -0.116 0.000 2.207 172 R HA 0.614 4.958 4.340 0.005 0.000 0.334 172 R C -1.217 174.903 176.300 -0.300 0.000 1.013 172 R CA -0.487 55.431 56.100 -0.302 0.000 0.858 172 R CB 0.733 30.690 30.300 -0.573 0.000 1.094 172 R HN 0.694 nan 8.270 nan 0.000 0.457 173 L N 6.112 127.180 121.223 -0.260 0.000 2.294 173 L HA 0.355 4.698 4.340 0.005 0.000 0.283 173 L C -0.718 175.984 176.870 -0.281 0.000 1.015 173 L CA -0.859 53.791 54.840 -0.317 0.000 0.831 173 L CB 0.930 42.645 42.059 -0.572 0.000 1.217 173 L HN 0.623 nan 8.230 nan 0.000 0.420 174 Y N 3.975 124.230 120.300 -0.075 0.000 2.497 174 Y HA 0.294 4.847 4.550 0.005 0.000 0.334 174 Y C 0.456 176.268 175.900 -0.146 0.000 1.199 174 Y CA 0.412 58.507 58.100 -0.008 0.000 1.425 174 Y CB 0.918 39.396 38.460 0.031 0.000 1.291 174 Y HN 0.476 nan 8.280 nan 0.000 0.562 197 E N 3.647 123.668 120.200 -0.298 0.000 2.308 197 E HA 0.347 4.700 4.350 0.005 0.000 0.275 197 E C -1.705 174.337 176.600 -0.930 0.000 0.890 197 E CA -0.651 55.439 56.400 -0.516 0.000 0.754 197 E CB 2.654 32.027 29.700 -0.545 0.000 1.207 197 E HN 0.294 nan 8.360 nan 0.000 0.426 198 W N 2.627 123.500 121.300 -0.711 0.000 2.287 198 W HA 0.230 4.893 4.660 0.006 0.000 0.313 198 W C 0.730 176.722 176.519 -0.879 0.000 1.267 198 W CA 0.083 57.051 57.345 -0.629 0.000 1.201 198 W CB 0.668 29.929 29.460 -0.332 0.000 1.196 198 W HN 0.306 nan 8.180 nan 0.000 0.536 199 H N 1.636 120.691 119.070 -0.027 0.000 2.928 199 H HA 0.314 4.874 4.556 0.005 0.000 0.371 199 H C -0.478 174.840 175.328 -0.018 0.000 1.186 199 H CA -1.072 54.907 56.048 -0.115 0.000 1.134 199 H CB 1.294 30.870 29.762 -0.310 0.000 1.824 199 H HN 0.270 nan 8.280 nan 0.000 0.554 200 N N 0.813 119.576 118.700 0.105 0.000 2.524 200 N HA 0.064 4.807 4.740 0.005 0.000 0.283 200 N C 1.098 176.648 175.510 0.066 0.000 1.142 200 N CA -0.452 52.643 53.050 0.074 0.000 0.984 200 N CB 1.870 40.385 38.487 0.047 0.000 1.155 200 N HN 0.360 nan 8.380 nan 0.000 0.467 201 L N 1.267 122.535 121.223 0.075 0.000 2.156 201 L HA 0.057 4.401 4.340 0.005 0.000 0.208 201 L C 2.188 179.095 176.870 0.061 0.000 1.095 201 L CA 1.189 56.078 54.840 0.080 0.000 0.770 201 L CB -0.206 41.912 42.059 0.099 0.000 0.914 201 L HN 0.560 nan 8.230 nan 0.000 0.439 202 M N -0.330 119.300 119.600 0.050 0.000 2.156 202 M HA -0.144 4.339 4.480 0.005 0.000 0.264 202 M C 1.809 178.128 176.300 0.031 0.000 1.067 202 M CA 1.528 56.852 55.300 0.040 0.000 1.131 202 M CB -1.040 31.580 32.600 0.033 0.000 1.368 202 M HN 0.383 nan 8.290 nan 0.000 0.416 203 D N -0.043 120.373 120.400 0.026 0.000 2.312 203 D HA -0.037 4.606 4.640 0.005 0.000 0.211 203 D C 0.743 177.048 176.300 0.009 0.000 0.964 203 D CA 0.271 54.281 54.000 0.017 0.000 0.877 203 D CB -0.525 40.283 40.800 0.014 0.000 0.924 203 D HN 0.238 nan 8.370 nan 0.000 0.515 204 L N 0.793 122.021 121.223 0.009 0.000 2.453 204 L HA 0.188 4.531 4.340 0.005 0.000 0.272 204 L C -1.867 175.018 176.870 0.026 0.000 1.182 204 L CA -1.803 53.039 54.840 0.004 0.000 0.858 204 L CB 0.355 42.419 42.059 0.008 0.000 1.120 204 L HN -0.192 nan 8.230 nan 0.000 0.474 205 P HA -0.049 nan 4.420 nan 0.000 0.238 205 P C -0.150 177.177 177.300 0.045 0.000 1.434 205 P CA 0.459 63.579 63.100 0.034 0.000 1.292 205 P CB -0.046 31.674 31.700 0.033 0.000 1.804 222 V N -1.969 118.104 119.914 0.266 0.000 3.193 222 V HA 0.279 4.402 4.120 0.005 0.000 0.237 222 V C 1.773 178.069 176.094 0.338 0.000 1.447 222 V CA 0.400 62.891 62.300 0.318 0.000 1.227 222 V CB 0.043 31.928 31.823 0.104 0.000 1.040 222 V HN 0.371 nan 8.190 nan 0.000 0.458 223 I N 1.567 122.268 120.570 0.218 0.000 2.202 223 I HA -0.012 4.161 4.170 0.005 0.000 0.242 223 I C -0.350 175.854 176.117 0.145 0.000 1.091 223 I CA 1.723 63.116 61.300 0.156 0.000 1.368 223 I CB -1.501 36.556 38.000 0.094 0.000 1.058 223 I HN 0.331 nan 8.210 nan 0.000 0.410 224 P HA -0.082 nan 4.420 nan 0.000 0.230 224 P C 1.292 178.542 177.300 -0.084 0.000 1.158 224 P CA 1.232 64.326 63.100 -0.010 0.000 0.769 224 P CB -0.116 31.533 31.700 -0.086 0.000 0.807 225 F N -1.440 118.543 119.950 0.054 0.000 2.743 225 F HA 0.106 4.636 4.527 0.005 0.000 0.297 225 F C 1.939 177.764 175.800 0.040 0.000 1.131 225 F CA 0.544 58.557 58.000 0.022 0.000 1.426 225 F CB -0.351 38.646 39.000 -0.006 0.000 1.116 225 F HN -0.185 nan 8.300 nan 0.000 0.583 226 L N -0.978 120.377 121.223 0.221 0.000 2.102 226 L HA -0.019 4.325 4.340 0.005 0.000 0.202 226 L C 2.717 179.659 176.870 0.121 0.000 1.076 226 L CA 0.951 55.897 54.840 0.177 0.000 0.761 226 L CB -0.949 41.206 42.059 0.161 0.000 0.921 226 L HN 0.059 nan 8.230 nan 0.000 0.444 227 A N 0.815 123.686 122.820 0.084 0.000 1.908 227 A HA -0.127 4.197 4.320 0.005 0.000 0.218 227 A C -0.247 177.375 177.584 0.065 0.000 1.181 227 A CA 1.834 53.907 52.037 0.061 0.000 0.627 227 A CB -1.761 17.261 19.000 0.035 0.000 0.818 227 A HN 0.355 nan 8.150 nan 0.000 0.445 228 P HA 0.100 nan 4.420 nan 0.000 0.251 228 P C 1.218 178.600 177.300 0.137 0.000 1.223 228 P CA -0.005 63.143 63.100 0.080 0.000 0.796 228 P CB 0.131 31.855 31.700 0.040 0.000 1.068 229 L N 0.901 122.210 121.223 0.143 0.000 2.007 229 L HA -0.022 4.321 4.340 0.005 0.000 0.205 229 L C 2.354 179.356 176.870 0.220 0.000 1.073 229 L CA 1.994 56.935 54.840 0.169 0.000 0.744 229 L CB -0.989 41.159 42.059 0.149 0.000 0.898 229 L HN -0.218 nan 8.230 nan 0.000 0.435 230 K N -0.552 119.949 120.400 0.167 0.000 2.103 230 K HA -0.244 4.079 4.320 0.005 0.000 0.207 230 K C 2.292 178.974 176.600 0.137 0.000 1.048 230 K CA 1.314 57.689 56.287 0.147 0.000 0.930 230 K CB -0.147 32.415 32.500 0.103 0.000 0.716 230 K HN 0.175 nan 8.250 nan 0.000 0.444 231 K N 0.057 120.535 120.400 0.129 0.000 2.103 231 K HA -0.213 4.110 4.320 0.005 0.000 0.207 231 K C 1.838 178.511 176.600 0.122 0.000 1.048 231 K CA 1.673 58.021 56.287 0.101 0.000 0.930 231 K CB -0.366 32.188 32.500 0.091 0.000 0.716 231 K HN 0.367 nan 8.250 nan 0.000 0.444 232 W N 1.326 122.635 121.300 0.015 0.000 2.418 232 W HA 0.001 4.665 4.660 0.006 0.000 0.292 232 W C 0.626 177.153 176.519 0.012 0.000 1.213 232 W CA 0.637 57.987 57.345 0.009 0.000 1.283 232 W CB 0.062 29.529 29.460 0.013 0.000 1.119 232 W HN -0.117 nan 8.180 nan 0.000 0.542 233 I N 3.139 123.864 120.570 0.257 0.000 2.426 233 I HA -0.012 4.161 4.170 0.005 0.000 0.282 233 I C 0.480 176.577 176.117 -0.033 0.000 1.064 233 I CA 0.834 62.206 61.300 0.119 0.000 2.047 233 I CB -0.539 37.594 38.000 0.221 0.000 1.497 233 I HN -0.116 nan 8.210 nan 0.000 0.899 234 K N 2.947 123.243 120.400 -0.174 0.000 2.932 234 K HA 0.368 4.692 4.320 0.005 0.000 0.194 234 K C -0.261 176.216 176.600 -0.205 0.000 1.132 234 K CA -0.094 56.108 56.287 -0.141 0.000 1.071 234 K CB 0.934 33.374 32.500 -0.101 0.000 0.727 234 K HN 0.315 nan 8.250 nan 0.000 0.441 235 K N 0.000 120.234 120.400 -0.277 0.000 2.780 235 K HA 0.000 4.323 4.320 0.005 0.000 0.191 235 K CA 0.000 56.130 56.287 -0.262 0.000 0.838 235 K CB 0.000 32.271 32.500 -0.381 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543