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 2xdn_1_C DATA FIRST_RESID 5 DATA SEQUENCE TKEEAQETRA QIIEAAERAF YKRGVARTTL ADIAELAGVT RGAIYWHFNN DATA SEQUENCE KAELVQALLD SLAETHDHLA RASESEDEVD PLGCMRKLLL QVFNELVLDA DATA SEQUENCE RTRRINEILH HKCEFTDDMC EIRQQRQSAV LDCHKGITLA LANAVRRGQL DATA SEQUENCE PGELDAERAA VAMFAYVDGL IRRWLLLPDS VDLLGDVEKW VDTGLDMLRL DATA SEQUENCE SPALRK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.711 174.700 0.018 0.000 1.109 5 T CA 0.000 62.104 62.100 0.007 0.000 1.349 5 T CB 0.000 68.871 68.868 0.006 0.000 0.612 6 K N 1.641 122.060 120.400 0.033 0.000 2.555 6 K HA -0.002 4.325 4.320 0.011 0.000 0.193 6 K C 0.852 177.488 176.600 0.060 0.000 1.032 6 K CA 1.461 57.784 56.287 0.059 0.000 1.004 6 K CB 0.047 32.588 32.500 0.067 0.000 0.804 6 K HN 0.841 nan 8.250 nan 0.000 0.496 7 E N 0.887 121.111 120.200 0.039 0.000 2.106 7 E HA -0.136 4.220 4.350 0.011 0.000 0.192 7 E C 1.764 178.386 176.600 0.037 0.000 0.984 7 E CA 0.549 56.970 56.400 0.034 0.000 0.806 7 E CB -0.020 29.692 29.700 0.021 0.000 0.750 7 E HN 0.343 nan 8.360 nan 0.000 0.458 8 E N 1.145 121.365 120.200 0.032 0.000 2.038 8 E HA -0.225 4.132 4.350 0.011 0.000 0.195 8 E C 2.167 178.804 176.600 0.061 0.000 1.000 8 E CA 1.287 57.704 56.400 0.028 0.000 0.803 8 E CB -0.121 29.583 29.700 0.006 0.000 0.750 8 E HN 0.249 nan 8.360 nan 0.000 0.448 9 A N 1.487 124.375 122.820 0.113 0.000 1.908 9 A HA -0.266 4.061 4.320 0.011 0.000 0.218 9 A C 2.107 179.823 177.584 0.220 0.000 1.181 9 A CA 2.202 54.403 52.037 0.273 0.000 0.627 9 A CB -0.711 18.502 19.000 0.355 0.000 0.818 9 A HN 0.458 nan 8.150 nan 0.000 0.445 10 Q N -0.837 119.040 119.800 0.128 0.000 2.230 10 Q HA -0.105 4.242 4.340 0.011 0.000 0.202 10 Q C 1.868 177.879 176.000 0.018 0.000 0.963 10 Q CA 1.295 57.139 55.803 0.070 0.000 0.866 10 Q CB -0.349 28.425 28.738 0.061 0.000 0.931 10 Q HN 0.776 nan 8.270 nan 0.000 0.452 11 E N 0.956 121.165 120.200 0.016 0.000 2.031 11 E HA -0.157 4.200 4.350 0.011 0.000 0.193 11 E C 1.657 178.237 176.600 -0.034 0.000 0.994 11 E CA 1.788 58.186 56.400 -0.004 0.000 0.800 11 E CB 0.073 29.774 29.700 0.002 0.000 0.752 11 E HN 0.411 nan 8.360 nan 0.000 0.447 12 T N 0.575 115.097 114.554 -0.053 0.000 2.788 12 T HA -0.198 4.158 4.350 0.011 0.000 0.268 12 T C 1.833 176.405 174.700 -0.213 0.000 1.044 12 T CA 1.604 63.640 62.100 -0.107 0.000 1.139 12 T CB -0.247 68.575 68.868 -0.078 0.000 0.867 12 T HN 0.203 nan 8.240 nan 0.000 0.454 13 R N 1.150 121.461 120.500 -0.314 0.000 2.075 13 R HA 0.078 4.425 4.340 0.011 0.000 0.232 13 R C 2.534 178.825 176.300 -0.015 0.000 1.126 13 R CA 1.367 57.320 56.100 -0.244 0.000 0.963 13 R CB -0.503 29.688 30.300 -0.182 0.000 0.858 13 R HN 0.306 nan 8.270 nan 0.000 0.435 14 A N 0.821 123.630 122.820 -0.018 0.000 1.933 14 A HA -0.197 4.130 4.320 0.011 0.000 0.218 14 A C 2.060 179.632 177.584 -0.019 0.000 1.175 14 A CA 1.542 53.579 52.037 -0.001 0.000 0.628 14 A CB -0.484 18.515 19.000 -0.002 0.000 0.814 14 A HN 0.560 nan 8.150 nan 0.000 0.444 15 Q N -0.768 119.011 119.800 -0.034 0.000 2.167 15 Q HA -0.047 4.300 4.340 0.011 0.000 0.202 15 Q C 1.925 177.896 176.000 -0.048 0.000 0.970 15 Q CA 1.267 57.047 55.803 -0.038 0.000 0.855 15 Q CB -0.220 28.497 28.738 -0.035 0.000 0.911 15 Q HN 0.750 nan 8.270 nan 0.000 0.438 16 I N 0.044 120.591 120.570 -0.039 0.000 2.333 16 I HA -0.223 3.954 4.170 0.011 0.000 0.246 16 I C 2.064 178.105 176.117 -0.126 0.000 1.106 16 I CA 0.789 62.057 61.300 -0.053 0.000 1.411 16 I CB -0.059 37.970 38.000 0.048 0.000 1.082 16 I HN 0.182 nan 8.210 nan 0.000 0.420 17 I N 0.800 121.322 120.570 -0.080 0.000 2.208 17 I HA -0.321 3.856 4.170 0.011 0.000 0.245 17 I C 2.424 178.475 176.117 -0.111 0.000 1.097 17 I CA 1.539 62.771 61.300 -0.114 0.000 1.363 17 I CB -0.272 37.718 38.000 -0.016 0.000 1.051 17 I HN 0.242 nan 8.210 nan 0.000 0.413 18 E N 0.609 120.761 120.200 -0.079 0.000 2.058 18 E HA -0.243 4.114 4.350 0.011 0.000 0.194 18 E C 2.191 178.727 176.600 -0.106 0.000 0.997 18 E CA 1.605 57.960 56.400 -0.075 0.000 0.801 18 E CB -0.156 29.512 29.700 -0.054 0.000 0.746 18 E HN 0.523 nan 8.360 nan 0.000 0.450 19 A N 0.274 123.017 122.820 -0.128 0.000 2.119 19 A HA 0.149 4.476 4.320 0.011 0.000 0.216 19 A C 2.124 179.550 177.584 -0.262 0.000 1.152 19 A CA 1.079 53.027 52.037 -0.148 0.000 0.708 19 A CB -0.210 18.719 19.000 -0.119 0.000 0.805 19 A HN 0.302 nan 8.150 nan 0.000 0.460 20 A N 0.039 122.643 122.820 -0.360 0.000 1.872 20 A HA -0.140 4.187 4.320 0.011 0.000 0.214 20 A C 2.029 179.214 177.584 -0.664 0.000 1.187 20 A CA 1.567 53.169 52.037 -0.724 0.000 0.614 20 A CB -0.470 18.145 19.000 -0.643 0.000 0.826 20 A HN 0.599 nan 8.150 nan 0.000 0.442 21 E N -0.294 119.754 120.200 -0.253 0.000 2.077 21 E HA -0.220 4.136 4.350 0.011 0.000 0.193 21 E C 2.243 178.854 176.600 0.018 0.000 0.989 21 E CA 1.101 57.484 56.400 -0.029 0.000 0.800 21 E CB -0.112 29.584 29.700 -0.008 0.000 0.746 21 E HN 0.551 nan 8.360 nan 0.000 0.452 22 R N -0.089 120.379 120.500 -0.055 0.000 2.075 22 R HA -0.089 4.258 4.340 0.011 0.000 0.232 22 R C 2.321 178.642 176.300 0.035 0.000 1.126 22 R CA 1.323 57.421 56.100 -0.004 0.000 0.963 22 R CB -0.191 30.084 30.300 -0.042 0.000 0.858 22 R HN 0.199 nan 8.270 nan 0.000 0.435 23 A N 0.308 123.078 122.820 -0.082 0.000 1.832 23 A HA -0.106 4.220 4.320 0.011 0.000 0.214 23 A C 2.008 179.644 177.584 0.086 0.000 1.204 23 A CA 1.084 53.081 52.037 -0.066 0.000 0.606 23 A CB -0.910 17.955 19.000 -0.225 0.000 0.849 23 A HN 0.300 nan 8.150 nan 0.000 0.445 24 F N -1.914 118.060 119.950 0.042 0.000 2.091 24 F HA -0.295 4.238 4.527 0.011 0.000 0.299 24 F C 2.398 178.233 175.800 0.058 0.000 1.103 24 F CA 1.673 59.695 58.000 0.037 0.000 1.228 24 F CB -0.538 38.480 39.000 0.031 0.000 0.984 24 F HN 0.410 nan 8.300 nan 0.000 0.477 25 Y N 1.117 121.536 120.300 0.198 0.000 2.207 25 Y HA -0.233 4.325 4.550 0.013 0.000 0.287 25 Y C 2.215 178.168 175.900 0.088 0.000 1.156 25 Y CA 1.695 59.868 58.100 0.122 0.000 1.182 25 Y CB -0.218 38.292 38.460 0.084 0.000 0.979 25 Y HN -0.089 nan 8.280 nan 0.000 0.521 26 K N -0.780 119.730 120.400 0.183 0.000 2.242 26 K HA 0.099 4.426 4.320 0.011 0.000 0.200 26 K C 1.540 178.161 176.600 0.035 0.000 1.050 26 K CA 0.721 57.069 56.287 0.102 0.000 0.981 26 K CB 0.237 32.820 32.500 0.139 0.000 0.795 26 K HN 0.275 nan 8.250 nan 0.000 0.477 27 R N -0.283 120.254 120.500 0.062 0.000 2.509 27 R HA 0.156 4.502 4.340 0.011 0.000 0.297 27 R C 0.010 176.342 176.300 0.054 0.000 0.951 27 R CA 0.240 56.369 56.100 0.049 0.000 1.103 27 R CB 1.629 31.965 30.300 0.059 0.000 1.283 27 R HN 0.195 nan 8.270 nan 0.000 0.534 28 G N 0.295 109.139 108.800 0.073 0.000 2.712 28 G HA2 -0.228 3.739 3.960 0.011 0.000 0.686 28 G HA3 -0.228 3.739 3.960 0.011 0.000 0.686 28 G C 0.419 175.382 174.900 0.105 0.000 1.321 28 G CA -0.482 44.648 45.100 0.051 0.000 0.813 28 G HN -0.087 nan 8.290 nan 0.000 0.599 29 V N 1.580 121.465 119.914 -0.049 0.000 2.379 29 V HA -0.001 4.126 4.120 0.011 0.000 0.245 29 V C 3.343 179.401 176.094 -0.060 0.000 1.044 29 V CA 3.113 65.274 62.300 -0.233 0.000 1.036 29 V CB -1.173 30.303 31.823 -0.578 0.000 0.664 29 V HN 1.770 nan 8.190 nan 0.000 0.453 30 A N 0.577 123.370 122.820 -0.044 0.000 1.884 30 A HA -0.280 4.046 4.320 0.011 0.000 0.219 30 A C 2.310 179.907 177.584 0.023 0.000 1.197 30 A CA 2.383 54.411 52.037 -0.014 0.000 0.637 30 A CB -0.415 18.578 19.000 -0.012 0.000 0.827 30 A HN 0.581 nan 8.150 nan 0.000 0.450 31 R N -1.519 119.005 120.500 0.040 0.000 2.334 31 R HA 0.128 4.475 4.340 0.011 0.000 0.212 31 R C -0.156 176.189 176.300 0.076 0.000 0.897 31 R CA 0.201 56.331 56.100 0.050 0.000 1.056 31 R CB 0.121 30.444 30.300 0.038 0.000 1.046 31 R HN 0.298 nan 8.270 nan 0.000 0.513 32 T N 1.044 115.668 114.554 0.117 0.000 2.870 32 T HA 0.104 4.460 4.350 0.011 0.000 0.300 32 T C 0.119 174.912 174.700 0.156 0.000 0.989 32 T CA 0.563 62.755 62.100 0.154 0.000 1.139 32 T CB 1.548 70.583 68.868 0.279 0.000 0.920 32 T HN -0.025 nan 8.240 nan 0.000 0.537 33 T N 2.189 116.808 114.554 0.108 0.000 2.927 33 T HA 0.473 4.830 4.350 0.011 0.000 0.286 33 T C 1.582 176.314 174.700 0.054 0.000 1.040 33 T CA -0.960 61.200 62.100 0.100 0.000 1.010 33 T CB 0.672 69.600 68.868 0.101 0.000 1.177 33 T HN 0.464 nan 8.240 nan 0.000 0.546 34 L N 1.399 122.634 121.223 0.020 0.000 2.131 34 L HA -0.030 4.317 4.340 0.011 0.000 0.210 34 L C 2.908 179.750 176.870 -0.046 0.000 1.092 34 L CA 1.679 56.459 54.840 -0.100 0.000 0.759 34 L CB -0.899 40.944 42.059 -0.360 0.000 0.903 34 L HN 0.788 nan 8.230 nan 0.000 0.435 35 A N 0.184 123.042 122.820 0.064 0.000 1.873 35 A HA -0.209 4.117 4.320 0.011 0.000 0.215 35 A C 1.858 179.470 177.584 0.046 0.000 1.186 35 A CA 1.821 53.917 52.037 0.099 0.000 0.616 35 A CB -0.483 18.600 19.000 0.138 0.000 0.823 35 A HN 0.324 nan 8.150 nan 0.000 0.442 36 D N 0.240 120.661 120.400 0.034 0.000 2.116 36 D HA -0.169 4.478 4.640 0.011 0.000 0.193 36 D C 1.744 178.029 176.300 -0.024 0.000 0.998 36 D CA 1.435 55.442 54.000 0.012 0.000 0.836 36 D CB -0.379 40.432 40.800 0.018 0.000 0.951 36 D HN 0.535 nan 8.370 nan 0.000 0.449 37 I N 0.624 121.159 120.570 -0.058 0.000 2.353 37 I HA -0.196 3.980 4.170 0.011 0.000 0.248 37 I C 2.387 178.459 176.117 -0.075 0.000 1.119 37 I CA 0.751 61.980 61.300 -0.117 0.000 1.417 37 I CB -0.185 37.687 38.000 -0.213 0.000 1.078 37 I HN -0.057 nan 8.210 nan 0.000 0.421 38 A N 1.034 123.833 122.820 -0.036 0.000 1.845 38 A HA -0.273 4.054 4.320 0.011 0.000 0.215 38 A C 2.467 180.053 177.584 0.005 0.000 1.195 38 A CA 2.426 54.464 52.037 0.001 0.000 0.616 38 A CB -1.254 17.773 19.000 0.045 0.000 0.832 38 A HN 0.413 nan 8.150 nan 0.000 0.443 39 E N -0.764 119.443 120.200 0.013 0.000 2.171 39 E HA -0.159 4.197 4.350 0.011 0.000 0.197 39 E C 1.897 178.495 176.600 -0.004 0.000 0.997 39 E CA 1.663 58.070 56.400 0.011 0.000 0.810 39 E CB -0.816 28.894 29.700 0.017 0.000 0.738 39 E HN 0.489 nan 8.360 nan 0.000 0.467 40 L N -0.380 120.831 121.223 -0.019 0.000 2.109 40 L HA 0.240 4.587 4.340 0.011 0.000 0.207 40 L C 2.564 179.413 176.870 -0.035 0.000 1.086 40 L CA 1.702 56.523 54.840 -0.031 0.000 0.760 40 L CB -0.153 41.875 42.059 -0.051 0.000 0.910 40 L HN 0.347 nan 8.230 nan 0.000 0.437 41 A N -1.228 121.569 122.820 -0.039 0.000 2.307 41 A HA 0.414 4.741 4.320 0.011 0.000 0.218 41 A C 1.484 179.057 177.584 -0.018 0.000 1.228 41 A CA 0.417 52.432 52.037 -0.037 0.000 0.857 41 A CB -0.936 18.034 19.000 -0.049 0.000 0.897 41 A HN 0.542 nan 8.150 nan 0.000 0.495 42 G N -0.389 108.405 108.800 -0.009 0.000 2.305 42 G HA2 -0.069 3.898 3.960 0.011 0.000 0.287 42 G HA3 -0.069 3.898 3.960 0.011 0.000 0.287 42 G C 0.262 175.166 174.900 0.007 0.000 1.036 42 G CA 0.893 45.993 45.100 -0.001 0.000 0.887 42 G HN 1.850 nan 8.290 nan 0.000 0.505 43 V N -3.510 116.414 119.914 0.017 0.000 3.126 43 V HA 0.977 5.104 4.120 0.011 0.000 0.314 43 V C 0.593 176.717 176.094 0.051 0.000 1.138 43 V CA -0.057 62.263 62.300 0.033 0.000 1.034 43 V CB 1.684 33.534 31.823 0.044 0.000 1.075 43 V HN 1.112 nan 8.190 nan 0.000 0.442 44 T N -0.584 114.010 114.554 0.066 0.000 2.849 44 T HA 0.438 4.795 4.350 0.011 0.000 0.284 44 T C 0.845 175.623 174.700 0.131 0.000 1.004 44 T CA 0.078 62.226 62.100 0.080 0.000 1.021 44 T CB 1.239 70.145 68.868 0.064 0.000 1.013 44 T HN 0.800 nan 8.240 nan 0.000 0.527 45 R N 0.960 121.553 120.500 0.155 0.000 2.073 45 R HA 0.084 4.431 4.340 0.011 0.000 0.234 45 R C 2.738 179.248 176.300 0.350 0.000 1.134 45 R CA 1.927 58.188 56.100 0.268 0.000 0.952 45 R CB -1.239 29.199 30.300 0.230 0.000 0.850 45 R HN 0.915 nan 8.270 nan 0.000 0.433 46 G N -0.297 108.633 108.800 0.217 0.000 2.476 46 G HA2 -0.321 3.646 3.960 0.011 0.000 0.218 46 G HA3 -0.321 3.646 3.960 0.011 0.000 0.218 46 G C 1.512 176.570 174.900 0.263 0.000 1.164 46 G CA 0.985 46.209 45.100 0.208 0.000 0.768 46 G HN 0.475 nan 8.290 nan 0.000 0.560 47 A N 0.254 123.196 122.820 0.202 0.000 1.933 47 A HA 0.061 4.388 4.320 0.011 0.000 0.218 47 A C 2.377 180.206 177.584 0.409 0.000 1.175 47 A CA 1.456 53.642 52.037 0.248 0.000 0.628 47 A CB -0.305 18.795 19.000 0.167 0.000 0.814 47 A HN 0.461 nan 8.150 nan 0.000 0.444 48 I N -2.250 118.506 120.570 0.311 0.000 2.277 48 I HA -0.158 4.019 4.170 0.011 0.000 0.243 48 I C 1.993 178.251 176.117 0.235 0.000 1.094 48 I CA 1.086 62.545 61.300 0.264 0.000 1.393 48 I CB -0.029 38.016 38.000 0.075 0.000 1.078 48 I HN 0.410 nan 8.210 nan 0.000 0.417 49 Y N -0.965 119.484 120.300 0.248 0.000 2.569 49 Y HA -0.256 4.298 4.550 0.007 0.000 0.293 49 Y C 1.894 177.902 175.900 0.180 0.000 1.144 49 Y CA 1.299 59.518 58.100 0.197 0.000 1.321 49 Y CB -0.391 38.157 38.460 0.146 0.000 0.982 49 Y HN 0.400 nan 8.280 nan 0.000 0.558 50 W N -0.424 120.955 121.300 0.131 0.000 2.481 50 W HA -0.091 4.575 4.660 0.010 0.000 0.293 50 W C 2.228 178.614 176.519 -0.221 0.000 1.201 50 W CA 1.622 58.932 57.345 -0.058 0.000 1.328 50 W CB -0.218 29.161 29.460 -0.135 0.000 1.112 50 W HN 0.087 nan 8.180 nan 0.000 0.546 51 H N -2.361 116.742 119.070 0.054 0.000 2.465 51 H HA 0.113 4.676 4.556 0.010 0.000 0.289 51 H C -0.364 174.485 175.328 -0.797 0.000 1.022 51 H CA 0.861 56.672 56.048 -0.396 0.000 1.340 51 H CB 0.017 29.569 29.762 -0.349 0.000 1.437 51 H HN -0.093 nan 8.280 nan 0.000 0.539 52 F N 0.431 120.441 119.950 0.099 0.000 2.539 52 F HA 0.218 4.752 4.527 0.012 0.000 0.328 52 F C 0.876 176.682 175.800 0.010 0.000 1.148 52 F CA -0.843 57.172 58.000 0.026 0.000 0.940 52 F CB 1.432 40.438 39.000 0.010 0.000 1.194 52 F HN -0.243 nan 8.300 nan 0.000 0.438 53 N N 1.824 120.625 118.700 0.169 0.000 2.270 53 N HA -0.077 4.670 4.740 0.011 0.000 0.181 53 N C -0.158 175.475 175.510 0.204 0.000 1.016 53 N CA 0.822 53.973 53.050 0.168 0.000 0.870 53 N CB 0.165 38.706 38.487 0.091 0.000 0.979 53 N HN 0.799 nan 8.380 nan 0.000 0.431 54 N N -2.379 116.419 118.700 0.163 0.000 3.243 54 N HA 0.110 4.857 4.740 0.011 0.000 0.280 54 N C -0.158 175.411 175.510 0.098 0.000 1.545 54 N CA -0.605 52.523 53.050 0.130 0.000 0.854 54 N CB 1.354 39.911 38.487 0.117 0.000 1.612 54 N HN -0.269 nan 8.380 nan 0.000 0.577 55 K N -0.344 120.103 120.400 0.078 0.000 2.217 55 K HA 0.080 4.407 4.320 0.011 0.000 0.202 55 K C 1.925 178.549 176.600 0.040 0.000 1.051 55 K CA 1.349 57.682 56.287 0.077 0.000 0.952 55 K CB -0.284 32.264 32.500 0.079 0.000 0.736 55 K HN 0.562 nan 8.250 nan 0.000 0.453 56 A N 1.198 124.036 122.820 0.030 0.000 1.930 56 A HA -0.167 4.160 4.320 0.011 0.000 0.217 56 A C 1.729 179.332 177.584 0.031 0.000 1.175 56 A CA 1.411 53.450 52.037 0.004 0.000 0.627 56 A CB -0.328 18.673 19.000 0.002 0.000 0.815 56 A HN 0.366 nan 8.150 nan 0.000 0.443 57 E N -0.705 119.546 120.200 0.084 0.000 2.110 57 E HA -0.174 4.183 4.350 0.011 0.000 0.193 57 E C 1.851 178.539 176.600 0.147 0.000 0.988 57 E CA 0.979 57.475 56.400 0.160 0.000 0.804 57 E CB -0.221 29.642 29.700 0.270 0.000 0.745 57 E HN 0.432 nan 8.360 nan 0.000 0.458 58 L N 0.704 121.920 121.223 -0.012 0.000 2.017 58 L HA -0.150 4.197 4.340 0.011 0.000 0.208 58 L C 2.258 179.118 176.870 -0.016 0.000 1.073 58 L CA 1.360 56.029 54.840 -0.285 0.000 0.745 58 L CB -0.545 41.369 42.059 -0.240 0.000 0.894 58 L HN -0.028 nan 8.230 nan 0.000 0.432 59 V N -0.666 119.276 119.914 0.047 0.000 2.295 59 V HA -0.315 3.811 4.120 0.011 0.000 0.246 59 V C 2.547 178.655 176.094 0.022 0.000 1.049 59 V CA 1.736 64.042 62.300 0.009 0.000 1.024 59 V CB -0.659 31.088 31.823 -0.126 0.000 0.648 59 V HN 0.540 nan 8.190 nan 0.000 0.447 60 Q N 0.737 120.552 119.800 0.025 0.000 2.181 60 Q HA -0.175 4.172 4.340 0.011 0.000 0.205 60 Q C 2.031 178.070 176.000 0.065 0.000 0.980 60 Q CA 2.187 58.013 55.803 0.038 0.000 0.862 60 Q CB -0.539 28.225 28.738 0.044 0.000 0.905 60 Q HN 0.604 nan 8.270 nan 0.000 0.429 61 A N 0.213 123.087 122.820 0.090 0.000 1.877 61 A HA -0.132 4.195 4.320 0.011 0.000 0.216 61 A C 2.097 179.724 177.584 0.072 0.000 1.186 61 A CA 1.515 53.621 52.037 0.115 0.000 0.620 61 A CB -0.781 18.319 19.000 0.166 0.000 0.822 61 A HN 0.460 nan 8.150 nan 0.000 0.443 62 L N -0.582 120.676 121.223 0.058 0.000 2.046 62 L HA -0.208 4.138 4.340 0.011 0.000 0.208 62 L C 3.145 180.046 176.870 0.051 0.000 1.077 62 L CA 1.360 56.237 54.840 0.061 0.000 0.747 62 L CB -0.951 41.166 42.059 0.097 0.000 0.896 62 L HN 0.472 nan 8.230 nan 0.000 0.432 63 L N -1.351 119.899 121.223 0.045 0.000 2.131 63 L HA -0.213 4.134 4.340 0.011 0.000 0.210 63 L C 2.169 179.060 176.870 0.035 0.000 1.092 63 L CA 2.426 57.287 54.840 0.036 0.000 0.759 63 L CB -1.296 40.778 42.059 0.024 0.000 0.903 63 L HN 0.206 nan 8.230 nan 0.000 0.435 64 D N -0.261 120.162 120.400 0.039 0.000 2.117 64 D HA -0.144 4.503 4.640 0.011 0.000 0.198 64 D C 2.569 178.884 176.300 0.025 0.000 0.982 64 D CA 1.812 55.833 54.000 0.035 0.000 0.828 64 D CB -0.106 40.721 40.800 0.045 0.000 0.967 64 D HN 0.719 nan 8.370 nan 0.000 0.464 65 S N 0.154 115.870 115.700 0.027 0.000 2.469 65 S HA -0.090 4.387 4.470 0.011 0.000 0.238 65 S C 2.154 176.743 174.600 -0.019 0.000 0.998 65 S CA 0.449 58.655 58.200 0.009 0.000 0.957 65 S CB -0.539 62.671 63.200 0.018 0.000 0.764 65 S HN 0.248 nan 8.310 nan 0.000 0.514 66 L N 0.864 122.082 121.223 -0.007 0.000 2.141 66 L HA 0.039 4.386 4.340 0.011 0.000 0.209 66 L C 3.163 179.990 176.870 -0.072 0.000 1.094 66 L CA 0.972 55.796 54.840 -0.026 0.000 0.763 66 L CB -0.831 41.245 42.059 0.028 0.000 0.908 66 L HN 0.467 nan 8.230 nan 0.000 0.437 67 A N 0.471 123.276 122.820 -0.025 0.000 1.902 67 A HA -0.242 4.085 4.320 0.011 0.000 0.217 67 A C 2.431 179.975 177.584 -0.068 0.000 1.181 67 A CA 2.107 54.137 52.037 -0.011 0.000 0.623 67 A CB -0.887 18.123 19.000 0.017 0.000 0.818 67 A HN 0.415 nan 8.150 nan 0.000 0.443 68 E N -0.594 119.560 120.200 -0.077 0.000 2.072 68 E HA -0.333 4.024 4.350 0.011 0.000 0.218 68 E C 2.009 178.541 176.600 -0.114 0.000 1.051 68 E CA 2.663 59.018 56.400 -0.074 0.000 0.880 68 E CB -2.098 27.564 29.700 -0.063 0.000 0.783 68 E HN 0.641 nan 8.360 nan 0.000 0.473 69 T N -0.186 114.227 114.554 -0.236 0.000 2.737 69 T HA -0.171 4.186 4.350 0.011 0.000 0.269 69 T C 1.527 176.152 174.700 -0.126 0.000 1.040 69 T CA 1.468 63.422 62.100 -0.242 0.000 1.142 69 T CB -0.355 68.289 68.868 -0.372 0.000 0.861 69 T HN 0.660 nan 8.240 nan 0.000 0.456 70 H N -0.032 119.043 119.070 0.009 0.000 2.551 70 H HA 0.251 4.814 4.556 0.011 0.000 0.271 70 H C 1.779 177.114 175.328 0.012 0.000 0.984 70 H CA 0.000 56.048 56.048 0.000 0.000 1.164 70 H CB -0.339 29.407 29.762 -0.026 0.000 1.437 70 H HN 0.469 nan 8.280 nan 0.000 0.550 71 D N 0.684 121.144 120.400 0.100 0.000 2.104 71 D HA -0.231 4.416 4.640 0.011 0.000 0.194 71 D C 2.252 178.611 176.300 0.099 0.000 0.994 71 D CA 1.493 55.542 54.000 0.082 0.000 0.830 71 D CB 0.163 40.998 40.800 0.058 0.000 0.959 71 D HN 0.408 nan 8.370 nan 0.000 0.452 72 H N -0.327 118.761 119.070 0.030 0.000 2.299 72 H HA 0.044 4.606 4.556 0.011 0.000 0.302 72 H C 2.100 177.442 175.328 0.025 0.000 1.078 72 H CA 1.481 57.543 56.048 0.023 0.000 1.323 72 H CB -0.539 29.234 29.762 0.018 0.000 1.381 72 H HN 0.201 nan 8.280 nan 0.000 0.498 73 L N -0.204 120.923 121.223 -0.158 0.000 2.079 73 L HA -0.161 4.186 4.340 0.011 0.000 0.210 73 L C 2.680 179.472 176.870 -0.130 0.000 1.081 73 L CA 1.113 55.835 54.840 -0.197 0.000 0.752 73 L CB -0.521 41.504 42.059 -0.057 0.000 0.896 73 L HN 0.518 nan 8.230 nan 0.000 0.433 74 A N 0.029 122.820 122.820 -0.049 0.000 1.897 74 A HA -0.176 4.151 4.320 0.011 0.000 0.215 74 A C 2.651 180.214 177.584 -0.035 0.000 1.181 74 A CA 1.715 53.737 52.037 -0.025 0.000 0.620 74 A CB -0.710 18.304 19.000 0.024 0.000 0.821 74 A HN 0.378 nan 8.150 nan 0.000 0.443 75 R N -0.468 120.012 120.500 -0.033 0.000 2.096 75 R HA 0.136 4.482 4.340 0.011 0.000 0.235 75 R C 2.485 178.752 176.300 -0.054 0.000 1.127 75 R CA 2.138 58.224 56.100 -0.023 0.000 0.968 75 R CB -1.688 28.620 30.300 0.014 0.000 0.861 75 R HN 0.898 nan 8.270 nan 0.000 0.440 76 A N 1.216 123.961 122.820 -0.125 0.000 1.969 76 A HA -0.116 4.210 4.320 0.011 0.000 0.218 76 A C 2.589 180.126 177.584 -0.079 0.000 1.169 76 A CA 2.144 54.106 52.037 -0.125 0.000 0.635 76 A CB -0.521 18.337 19.000 -0.235 0.000 0.810 76 A HN 0.837 nan 8.150 nan 0.000 0.445 77 S N -0.268 115.387 115.700 -0.074 0.000 2.428 77 S HA -0.089 4.388 4.470 0.011 0.000 0.230 77 S C 1.392 175.971 174.600 -0.036 0.000 1.014 77 S CA 1.220 59.390 58.200 -0.050 0.000 0.957 77 S CB -0.300 62.871 63.200 -0.047 0.000 0.784 77 S HN 0.655 nan 8.310 nan 0.000 0.499 78 E N 1.402 121.583 120.200 -0.032 0.000 2.435 78 E HA 0.173 4.530 4.350 0.011 0.000 0.195 78 E C 0.390 176.978 176.600 -0.019 0.000 1.029 78 E CA -0.021 56.365 56.400 -0.023 0.000 0.865 78 E CB 0.185 29.875 29.700 -0.017 0.000 0.833 78 E HN 0.422 nan 8.360 nan 0.000 0.510 79 S N 0.671 116.358 115.700 -0.021 0.000 2.510 79 S HA -0.009 4.467 4.470 0.011 0.000 0.279 79 S C 0.922 175.514 174.600 -0.013 0.000 1.284 79 S CA -0.248 57.943 58.200 -0.014 0.000 1.059 79 S CB 0.963 64.155 63.200 -0.014 0.000 0.901 79 S HN 0.148 nan 8.310 nan 0.000 0.491 80 E N 2.528 122.723 120.200 -0.009 0.000 2.150 80 E HA -0.103 4.254 4.350 0.011 0.000 0.193 80 E C 0.627 177.223 176.600 -0.007 0.000 0.985 80 E CA 1.249 57.644 56.400 -0.008 0.000 0.814 80 E CB 0.178 29.874 29.700 -0.006 0.000 0.752 80 E HN 0.690 nan 8.360 nan 0.000 0.466 81 D N 0.392 120.790 120.400 -0.005 0.000 2.340 81 D HA -0.067 4.580 4.640 0.011 0.000 0.220 81 D C 0.137 176.435 176.300 -0.003 0.000 1.039 81 D CA 0.243 54.242 54.000 -0.002 0.000 0.866 81 D CB -0.004 40.797 40.800 0.002 0.000 0.913 81 D HN 0.075 nan 8.370 nan 0.000 0.523 82 E N 1.097 121.292 120.200 -0.009 0.000 2.265 82 E HA 0.012 4.369 4.350 0.011 0.000 0.272 82 E C 0.989 177.583 176.600 -0.011 0.000 1.067 82 E CA -0.092 56.300 56.400 -0.013 0.000 0.900 82 E CB 0.965 30.651 29.700 -0.024 0.000 1.017 82 E HN -0.250 nan 8.360 nan 0.000 0.431 83 V N 3.802 123.712 119.914 -0.007 0.000 2.594 83 V HA -0.175 3.952 4.120 0.011 0.000 0.253 83 V C 0.790 176.879 176.094 -0.008 0.000 1.069 83 V CA 2.192 64.489 62.300 -0.006 0.000 1.082 83 V CB -0.395 31.427 31.823 -0.002 0.000 0.680 83 V HN 0.769 nan 8.190 nan 0.000 0.469 84 D N -1.715 118.678 120.400 -0.012 0.000 2.613 84 D HA 0.221 4.868 4.640 0.011 0.000 0.312 84 D C -1.675 174.614 176.300 -0.019 0.000 1.202 84 D CA -1.529 52.463 54.000 -0.013 0.000 0.825 84 D CB 1.187 41.981 40.800 -0.010 0.000 1.113 84 D HN 0.134 nan 8.370 nan 0.000 0.502 85 P HA -0.139 nan 4.420 nan 0.000 0.214 85 P C 1.694 178.981 177.300 -0.022 0.000 1.162 85 P CA 0.324 63.410 63.100 -0.023 0.000 0.879 85 P CB 0.361 32.049 31.700 -0.020 0.000 0.786 86 L N 0.059 121.272 121.223 -0.017 0.000 2.012 86 L HA -0.076 4.270 4.340 0.011 0.000 0.210 86 L C 2.478 179.340 176.870 -0.013 0.000 1.073 86 L CA 2.500 57.332 54.840 -0.013 0.000 0.748 86 L CB -1.656 40.397 42.059 -0.010 0.000 0.891 86 L HN -0.001 nan 8.230 nan 0.000 0.431 87 G N -1.847 106.945 108.800 -0.013 0.000 2.432 87 G HA2 -0.264 3.703 3.960 0.011 0.000 0.219 87 G HA3 -0.264 3.703 3.960 0.011 0.000 0.219 87 G C 1.604 176.493 174.900 -0.019 0.000 1.135 87 G CA 0.969 46.062 45.100 -0.012 0.000 0.767 87 G HN 0.528 nan 8.290 nan 0.000 0.550 88 C N -0.085 119.198 119.300 -0.028 0.000 2.466 88 C HA 0.107 4.574 4.460 0.011 0.000 0.278 88 C C 2.788 177.751 174.990 -0.044 0.000 1.288 88 C CA 1.135 60.127 59.018 -0.044 0.000 1.722 88 C CB -0.678 27.027 27.740 -0.059 0.000 2.017 88 C HN 0.591 nan 8.230 nan 0.000 0.488 89 M N 0.544 120.123 119.600 -0.034 0.000 2.159 89 M HA -0.156 4.331 4.480 0.011 0.000 0.263 89 M C 2.471 178.753 176.300 -0.029 0.000 1.063 89 M CA 1.645 56.926 55.300 -0.033 0.000 1.110 89 M CB -0.419 32.169 32.600 -0.020 0.000 1.374 89 M HN 0.320 nan 8.290 nan 0.000 0.411 90 R N 0.689 121.181 120.500 -0.015 0.000 2.066 90 R HA -0.150 4.197 4.340 0.011 0.000 0.232 90 R C 2.330 178.625 176.300 -0.008 0.000 1.131 90 R CA 2.232 58.333 56.100 0.001 0.000 0.955 90 R CB -0.438 29.867 30.300 0.008 0.000 0.851 90 R HN 0.402 nan 8.270 nan 0.000 0.432 91 K N 1.377 121.767 120.400 -0.017 0.000 2.152 91 K HA -0.132 4.195 4.320 0.011 0.000 0.206 91 K C 1.985 178.557 176.600 -0.047 0.000 1.048 91 K CA 1.621 57.896 56.287 -0.020 0.000 0.933 91 K CB -0.998 31.491 32.500 -0.018 0.000 0.721 91 K HN 0.415 nan 8.250 nan 0.000 0.447 92 L N -0.139 121.040 121.223 -0.072 0.000 1.988 92 L HA -0.067 4.280 4.340 0.011 0.000 0.207 92 L C 2.655 179.392 176.870 -0.221 0.000 1.071 92 L CA 1.327 56.088 54.840 -0.131 0.000 0.744 92 L CB -0.199 41.792 42.059 -0.114 0.000 0.893 92 L HN 0.417 nan 8.230 nan 0.000 0.433 93 L N -0.588 120.525 121.223 -0.182 0.000 2.013 93 L HA -0.299 4.047 4.340 0.011 0.000 0.212 93 L C 2.608 179.347 176.870 -0.218 0.000 1.073 93 L CA 0.912 55.593 54.840 -0.266 0.000 0.753 93 L CB -0.810 41.200 42.059 -0.082 0.000 0.890 93 L HN 0.295 nan 8.230 nan 0.000 0.432 94 L N -0.101 121.109 121.223 -0.023 0.000 1.978 94 L HA -0.328 4.019 4.340 0.011 0.000 0.218 94 L C 2.723 179.575 176.870 -0.031 0.000 1.075 94 L CA 2.030 56.899 54.840 0.049 0.000 0.767 94 L CB -1.068 41.014 42.059 0.039 0.000 0.890 94 L HN 0.386 nan 8.230 nan 0.000 0.434 95 Q N -1.102 118.635 119.800 -0.104 0.000 2.124 95 Q HA -0.162 4.185 4.340 0.011 0.000 0.202 95 Q C 2.155 178.011 176.000 -0.239 0.000 0.977 95 Q CA 1.784 57.523 55.803 -0.108 0.000 0.850 95 Q CB 0.048 28.753 28.738 -0.056 0.000 0.901 95 Q HN 0.377 nan 8.270 nan 0.000 0.429 96 V N 0.514 120.107 119.914 -0.534 0.000 2.255 96 V HA -0.264 3.863 4.120 0.011 0.000 0.247 96 V C 2.009 177.886 176.094 -0.362 0.000 1.051 96 V CA 1.895 63.806 62.300 -0.648 0.000 1.018 96 V CB -0.715 30.627 31.823 -0.803 0.000 0.641 96 V HN 0.354 nan 8.190 nan 0.000 0.445 97 F N 0.546 120.387 119.950 -0.182 0.000 2.206 97 F HA -0.050 4.484 4.527 0.011 0.000 0.298 97 F C 2.373 178.050 175.800 -0.205 0.000 1.090 97 F CA 0.896 58.770 58.000 -0.209 0.000 1.323 97 F CB -1.032 37.873 39.000 -0.158 0.000 1.028 97 F HN 0.168 nan 8.300 nan 0.000 0.492 98 N N 0.437 119.159 118.700 0.038 0.000 2.043 98 N HA -0.224 4.523 4.740 0.011 0.000 0.193 98 N C 2.006 177.505 175.510 -0.019 0.000 1.037 98 N CA 1.556 54.609 53.050 0.005 0.000 0.851 98 N CB -0.604 37.897 38.487 0.022 0.000 1.027 98 N HN 0.416 nan 8.380 nan 0.000 0.422 99 E N 0.916 121.120 120.200 0.006 0.000 2.077 99 E HA -0.113 4.244 4.350 0.011 0.000 0.193 99 E C 2.151 178.735 176.600 -0.026 0.000 0.989 99 E CA 0.399 56.817 56.400 0.029 0.000 0.800 99 E CB -0.113 29.672 29.700 0.142 0.000 0.746 99 E HN 0.220 nan 8.360 nan 0.000 0.452 100 L N 0.683 121.861 121.223 -0.076 0.000 2.013 100 L HA -0.218 4.128 4.340 0.011 0.000 0.212 100 L C 2.340 179.025 176.870 -0.308 0.000 1.073 100 L CA 1.696 56.433 54.840 -0.172 0.000 0.753 100 L CB -0.295 41.621 42.059 -0.240 0.000 0.890 100 L HN 0.191 nan 8.230 nan 0.000 0.432 101 V N -0.312 119.368 119.914 -0.391 0.000 2.407 101 V HA -0.244 3.883 4.120 0.011 0.000 0.245 101 V C 2.403 178.456 176.094 -0.069 0.000 1.041 101 V CA 1.310 63.376 62.300 -0.390 0.000 1.040 101 V CB -0.277 31.353 31.823 -0.321 0.000 0.671 101 V HN 0.354 nan 8.190 nan 0.000 0.455 102 L N -0.223 120.973 121.223 -0.045 0.000 2.023 102 L HA 0.008 4.355 4.340 0.011 0.000 0.205 102 L C 1.175 178.053 176.870 0.014 0.000 1.073 102 L CA 1.024 55.867 54.840 0.006 0.000 0.745 102 L CB -0.336 41.728 42.059 0.008 0.000 0.900 102 L HN 0.320 nan 8.230 nan 0.000 0.435 103 D N 0.309 120.711 120.400 0.004 0.000 2.339 103 D HA 0.168 4.814 4.640 0.011 0.000 0.256 103 D C 0.865 177.172 176.300 0.012 0.000 1.214 103 D CA 0.480 54.484 54.000 0.007 0.000 0.877 103 D CB 1.683 42.485 40.800 0.003 0.000 1.111 103 D HN 0.184 nan 8.370 nan 0.000 0.478 104 A N 5.078 127.902 122.820 0.006 0.000 1.865 104 A HA -0.241 4.086 4.320 0.011 0.000 0.217 104 A C 2.106 179.677 177.584 -0.023 0.000 1.191 104 A CA 1.927 53.959 52.037 -0.008 0.000 0.623 104 A CB -0.438 18.545 19.000 -0.029 0.000 0.826 104 A HN 0.638 nan 8.150 nan 0.000 0.444 105 R N -0.646 119.841 120.500 -0.021 0.000 2.097 105 R HA -0.137 4.210 4.340 0.011 0.000 0.236 105 R C 2.201 178.507 176.300 0.010 0.000 1.135 105 R CA 2.685 58.776 56.100 -0.016 0.000 0.934 105 R CB -1.241 29.051 30.300 -0.014 0.000 0.846 105 R HN 0.459 nan 8.270 nan 0.000 0.431 106 T N 0.421 114.985 114.554 0.015 0.000 2.788 106 T HA -0.131 4.226 4.350 0.011 0.000 0.268 106 T C 1.724 176.463 174.700 0.064 0.000 1.044 106 T CA 1.502 63.621 62.100 0.033 0.000 1.139 106 T CB -0.263 68.618 68.868 0.021 0.000 0.867 106 T HN 0.321 nan 8.240 nan 0.000 0.454 107 R N 0.887 121.429 120.500 0.070 0.000 2.062 107 R HA -0.000 4.346 4.340 0.011 0.000 0.231 107 R C 2.566 178.974 176.300 0.180 0.000 1.136 107 R CA 1.180 57.366 56.100 0.143 0.000 0.948 107 R CB -0.084 30.335 30.300 0.199 0.000 0.845 107 R HN 0.268 nan 8.270 nan 0.000 0.430 108 R N 0.175 120.730 120.500 0.091 0.000 2.117 108 R HA -0.131 4.215 4.340 0.011 0.000 0.243 108 R C 2.310 178.763 176.300 0.256 0.000 1.143 108 R CA 1.899 58.052 56.100 0.088 0.000 0.968 108 R CB -0.366 29.817 30.300 -0.196 0.000 0.863 108 R HN 0.340 nan 8.270 nan 0.000 0.444 109 I N 0.516 121.180 120.570 0.156 0.000 2.353 109 I HA -0.202 3.975 4.170 0.011 0.000 0.248 109 I C 1.381 177.590 176.117 0.153 0.000 1.119 109 I CA 1.150 62.540 61.300 0.150 0.000 1.417 109 I CB -0.239 37.819 38.000 0.096 0.000 1.078 109 I HN 0.169 nan 8.210 nan 0.000 0.421 110 N N 0.561 119.361 118.700 0.168 0.000 2.188 110 N HA -0.219 4.528 4.740 0.011 0.000 0.184 110 N C 1.747 177.410 175.510 0.254 0.000 1.018 110 N CA 0.937 54.124 53.050 0.230 0.000 0.858 110 N CB -0.087 38.535 38.487 0.225 0.000 0.989 110 N HN 0.229 nan 8.380 nan 0.000 0.426 111 E N 1.015 121.351 120.200 0.226 0.000 2.051 111 E HA -0.076 4.280 4.350 0.011 0.000 0.192 111 E C 1.684 178.348 176.600 0.107 0.000 0.991 111 E CA 1.082 57.590 56.400 0.180 0.000 0.799 111 E CB -0.328 29.589 29.700 0.362 0.000 0.748 111 E HN 0.340 nan 8.360 nan 0.000 0.449 112 I N 0.255 120.926 120.570 0.168 0.000 2.151 112 I HA -0.285 3.892 4.170 0.011 0.000 0.243 112 I C 2.205 178.329 176.117 0.013 0.000 1.080 112 I CA 0.858 62.216 61.300 0.096 0.000 1.339 112 I CB -0.298 37.810 38.000 0.181 0.000 1.039 112 I HN 0.219 nan 8.210 nan 0.000 0.409 113 L N -0.218 121.009 121.223 0.008 0.000 2.131 113 L HA -0.231 4.116 4.340 0.011 0.000 0.210 113 L C 2.491 179.234 176.870 -0.211 0.000 1.092 113 L CA 1.960 56.745 54.840 -0.093 0.000 0.759 113 L CB -1.372 40.616 42.059 -0.119 0.000 0.903 113 L HN 0.459 nan 8.230 nan 0.000 0.435 114 H N -1.976 116.994 119.070 -0.166 0.000 2.476 114 H HA 0.092 4.654 4.556 0.011 0.000 0.292 114 H C 1.003 176.196 175.328 -0.224 0.000 1.019 114 H CA 0.790 56.661 56.048 -0.296 0.000 1.330 114 H CB 0.706 30.125 29.762 -0.571 0.000 1.451 114 H HN 0.380 nan 8.280 nan 0.000 0.535 115 H N -0.599 118.501 119.070 0.050 0.000 3.078 115 H HA 0.317 4.879 4.556 0.010 0.000 0.263 115 H C 0.549 175.834 175.328 -0.072 0.000 1.177 115 H CA -0.063 55.969 56.048 -0.026 0.000 1.128 115 H CB 1.067 30.811 29.762 -0.030 0.000 1.623 115 H HN 0.207 nan 8.280 nan 0.000 0.592 116 K N -0.206 120.202 120.400 0.014 0.000 2.603 116 K HA 0.221 4.548 4.320 0.011 0.000 0.195 116 K C -0.613 175.940 176.600 -0.079 0.000 1.213 116 K CA 0.103 56.369 56.287 -0.034 0.000 1.084 116 K CB 1.267 33.744 32.500 -0.040 0.000 0.981 116 K HN -0.029 nan 8.250 nan 0.000 0.577 117 C N 2.547 121.789 119.300 -0.096 0.000 2.386 117 C HA 0.317 4.784 4.460 0.011 0.000 0.318 117 C C -0.491 174.434 174.990 -0.109 0.000 1.128 117 C CA -0.578 58.374 59.018 -0.110 0.000 1.438 117 C CB -0.259 27.429 27.740 -0.087 0.000 1.987 117 C HN 0.348 nan 8.230 nan 0.000 0.426 118 E N 3.682 123.837 120.200 -0.074 0.000 2.338 118 E HA 0.154 4.511 4.350 0.011 0.000 0.272 118 E C -0.625 176.063 176.600 0.147 0.000 1.029 118 E CA 0.151 56.516 56.400 -0.058 0.000 0.872 118 E CB 0.769 30.450 29.700 -0.032 0.000 1.015 118 E HN 0.659 nan 8.360 nan 0.000 0.417 119 F N 3.085 123.010 119.950 -0.041 0.000 2.566 119 F HA 0.078 4.609 4.527 0.006 0.000 0.349 119 F C 0.922 176.706 175.800 -0.027 0.000 1.245 119 F CA -0.810 57.169 58.000 -0.037 0.000 1.169 119 F CB 0.022 39.005 39.000 -0.029 0.000 1.470 119 F HN 0.319 nan 8.300 nan 0.000 0.634 120 T N -2.495 112.145 114.554 0.144 0.000 2.902 120 T HA 0.141 4.497 4.350 0.011 0.000 0.283 120 T C 0.854 175.583 174.700 0.049 0.000 1.009 120 T CA -0.959 61.186 62.100 0.075 0.000 1.051 120 T CB 2.008 70.902 68.868 0.044 0.000 0.999 120 T HN 0.287 nan 8.240 nan 0.000 0.474 121 D N 0.706 121.127 120.400 0.036 0.000 2.265 121 D HA -0.108 4.538 4.640 0.011 0.000 0.208 121 D C 1.380 177.688 176.300 0.013 0.000 0.977 121 D CA 0.935 54.946 54.000 0.019 0.000 0.871 121 D CB -0.108 40.702 40.800 0.016 0.000 0.925 121 D HN 0.706 nan 8.370 nan 0.000 0.485 122 D N -0.629 119.782 120.400 0.018 0.000 2.221 122 D HA -0.117 4.530 4.640 0.011 0.000 0.204 122 D C 1.021 177.330 176.300 0.014 0.000 0.982 122 D CA 0.812 54.822 54.000 0.017 0.000 0.857 122 D CB 0.125 40.937 40.800 0.020 0.000 0.934 122 D HN 0.157 nan 8.370 nan 0.000 0.475 123 M N -0.102 119.505 119.600 0.011 0.000 3.951 123 M HA 0.140 4.627 4.480 0.011 0.000 0.444 123 M C 0.901 177.191 176.300 -0.016 0.000 1.957 123 M CA -0.298 55.004 55.300 0.003 0.000 0.521 123 M CB 0.271 32.875 32.600 0.005 0.000 1.436 123 M HN 0.154 nan 8.290 nan 0.000 0.525 124 C N -1.057 118.229 119.300 -0.023 0.000 2.401 124 C HA -0.059 4.408 4.460 0.011 0.000 0.286 124 C C 2.087 177.022 174.990 -0.092 0.000 1.332 124 C CA 1.864 60.852 59.018 -0.050 0.000 1.795 124 C CB -2.047 25.670 27.740 -0.039 0.000 1.922 124 C HN 0.790 nan 8.230 nan 0.000 0.520 125 E N 0.926 121.082 120.200 -0.073 0.000 2.285 125 E HA 0.083 4.440 4.350 0.011 0.000 0.194 125 E C 1.637 178.161 176.600 -0.126 0.000 0.997 125 E CA 1.051 57.401 56.400 -0.084 0.000 0.845 125 E CB -0.617 29.056 29.700 -0.044 0.000 0.782 125 E HN 0.824 nan 8.360 nan 0.000 0.491 126 I N -0.114 120.375 120.570 -0.136 0.000 2.076 126 I HA -0.270 3.906 4.170 0.011 0.000 0.237 126 I C 2.909 178.761 176.117 -0.442 0.000 1.059 126 I CA 1.918 63.111 61.300 -0.177 0.000 1.317 126 I CB -0.245 37.722 38.000 -0.055 0.000 1.037 126 I HN 0.250 nan 8.210 nan 0.000 0.398 127 R N 0.630 120.688 120.500 -0.736 0.000 2.096 127 R HA -0.266 4.081 4.340 0.011 0.000 0.240 127 R C 2.401 178.373 176.300 -0.546 0.000 1.139 127 R CA 2.000 57.407 56.100 -1.154 0.000 0.952 127 R CB -0.306 29.499 30.300 -0.824 0.000 0.854 127 R HN 0.402 nan 8.270 nan 0.000 0.436 128 Q N -0.023 119.585 119.800 -0.320 0.000 2.096 128 Q HA -0.224 4.122 4.340 0.011 0.000 0.204 128 Q C 2.058 177.964 176.000 -0.158 0.000 0.982 128 Q CA 1.872 57.560 55.803 -0.192 0.000 0.850 128 Q CB 0.107 28.767 28.738 -0.129 0.000 0.901 128 Q HN 0.538 nan 8.270 nan 0.000 0.422 129 Q N -0.551 119.156 119.800 -0.154 0.000 2.172 129 Q HA -0.150 4.196 4.340 0.011 0.000 0.200 129 Q C 2.064 178.003 176.000 -0.102 0.000 0.964 129 Q CA 0.926 56.668 55.803 -0.102 0.000 0.855 129 Q CB -0.041 28.652 28.738 -0.075 0.000 0.918 129 Q HN 0.116 nan 8.270 nan 0.000 0.444 130 R N 1.358 121.762 120.500 -0.160 0.000 2.081 130 R HA -0.154 4.193 4.340 0.011 0.000 0.235 130 R C 2.008 178.256 176.300 -0.087 0.000 1.131 130 R CA 1.727 57.760 56.100 -0.110 0.000 0.960 130 R CB -0.092 30.120 30.300 -0.146 0.000 0.856 130 R HN 0.271 nan 8.270 nan 0.000 0.436 131 Q N -0.823 118.897 119.800 -0.133 0.000 2.124 131 Q HA -0.148 4.198 4.340 0.011 0.000 0.202 131 Q C 2.184 178.133 176.000 -0.084 0.000 0.977 131 Q CA 1.785 57.525 55.803 -0.105 0.000 0.850 131 Q CB -0.221 28.448 28.738 -0.114 0.000 0.901 131 Q HN 0.304 nan 8.270 nan 0.000 0.429 132 S N 0.185 115.840 115.700 -0.074 0.000 2.356 132 S HA -0.157 4.320 4.470 0.011 0.000 0.223 132 S C 1.981 176.560 174.600 -0.034 0.000 1.032 132 S CA 1.139 59.308 58.200 -0.051 0.000 1.005 132 S CB -0.194 62.979 63.200 -0.045 0.000 0.867 132 S HN 0.478 nan 8.310 nan 0.000 0.449 133 A N 0.292 123.098 122.820 -0.024 0.000 2.015 133 A HA 0.056 4.382 4.320 0.011 0.000 0.219 133 A C 2.201 179.790 177.584 0.009 0.000 1.163 133 A CA 1.423 53.464 52.037 0.007 0.000 0.646 133 A CB -0.538 18.478 19.000 0.026 0.000 0.806 133 A HN 0.451 nan 8.150 nan 0.000 0.448 134 V N -0.284 119.607 119.914 -0.039 0.000 2.446 134 V HA -0.125 4.001 4.120 0.011 0.000 0.244 134 V C 2.455 178.446 176.094 -0.173 0.000 1.039 134 V CA 1.361 63.572 62.300 -0.149 0.000 1.045 134 V CB -0.592 31.089 31.823 -0.236 0.000 0.681 134 V HN 0.549 nan 8.190 nan 0.000 0.459 135 L N -0.251 120.903 121.223 -0.116 0.000 2.083 135 L HA -0.194 4.153 4.340 0.011 0.000 0.209 135 L C 2.362 179.237 176.870 0.008 0.000 1.083 135 L CA 1.649 56.450 54.840 -0.065 0.000 0.752 135 L CB -0.583 41.439 42.059 -0.062 0.000 0.899 135 L HN 0.390 nan 8.230 nan 0.000 0.433 136 D N -0.892 119.507 120.400 -0.001 0.000 2.123 136 D HA -0.185 4.462 4.640 0.011 0.000 0.200 136 D C 2.200 178.520 176.300 0.034 0.000 0.976 136 D CA 1.248 55.259 54.000 0.017 0.000 0.831 136 D CB 0.040 40.847 40.800 0.013 0.000 0.974 136 D HN 0.380 nan 8.370 nan 0.000 0.469 137 C N 0.491 119.816 119.300 0.043 0.000 2.413 137 C HA -0.209 4.258 4.460 0.011 0.000 0.277 137 C C 2.696 177.731 174.990 0.075 0.000 1.228 137 C CA 1.309 60.377 59.018 0.082 0.000 1.731 137 C CB -1.287 26.544 27.740 0.153 0.000 2.042 137 C HN 0.443 nan 8.230 nan 0.000 0.468 138 H N 0.581 119.606 119.070 -0.074 0.000 2.431 138 H HA -0.162 4.401 4.556 0.012 0.000 0.297 138 H C 2.281 177.592 175.328 -0.027 0.000 1.115 138 H CA 2.327 58.332 56.048 -0.072 0.000 1.277 138 H CB -0.213 29.465 29.762 -0.141 0.000 1.372 138 H HN 0.472 nan 8.280 nan 0.000 0.516 139 K N -0.789 119.611 120.400 0.001 0.000 2.026 139 K HA -0.115 4.212 4.320 0.011 0.000 0.208 139 K C 2.366 178.926 176.600 -0.067 0.000 1.048 139 K CA 1.274 57.540 56.287 -0.034 0.000 0.929 139 K CB -0.425 32.080 32.500 0.007 0.000 0.713 139 K HN 0.465 nan 8.250 nan 0.000 0.439 140 G N 1.373 110.152 108.800 -0.036 0.000 2.414 140 G HA2 -0.208 3.759 3.960 0.011 0.000 0.215 140 G HA3 -0.208 3.759 3.960 0.011 0.000 0.215 140 G C 1.535 176.407 174.900 -0.048 0.000 1.188 140 G CA 0.784 45.867 45.100 -0.028 0.000 0.783 140 G HN 0.212 nan 8.290 nan 0.000 0.537 141 I N 0.989 121.532 120.570 -0.046 0.000 2.113 141 I HA -0.267 3.909 4.170 0.011 0.000 0.242 141 I C 2.948 179.007 176.117 -0.097 0.000 1.057 141 I CA 1.826 63.097 61.300 -0.048 0.000 1.314 141 I CB -0.890 37.102 38.000 -0.013 0.000 1.022 141 I HN 0.114 nan 8.210 nan 0.000 0.408 142 T N 1.367 115.804 114.554 -0.195 0.000 2.759 142 T HA -0.132 4.225 4.350 0.011 0.000 0.269 142 T C 1.959 176.602 174.700 -0.096 0.000 1.042 142 T CA 1.178 63.169 62.100 -0.182 0.000 1.140 142 T CB -0.272 68.434 68.868 -0.270 0.000 0.864 142 T HN 0.243 nan 8.240 nan 0.000 0.455 143 L N 0.653 121.829 121.223 -0.079 0.000 1.976 143 L HA -0.119 4.228 4.340 0.011 0.000 0.209 143 L C 3.077 179.924 176.870 -0.039 0.000 1.071 143 L CA 1.406 56.218 54.840 -0.048 0.000 0.746 143 L CB -0.763 41.273 42.059 -0.037 0.000 0.890 143 L HN 0.248 nan 8.230 nan 0.000 0.432 144 A N -0.161 122.636 122.820 -0.038 0.000 1.997 144 A HA -0.225 4.102 4.320 0.011 0.000 0.221 144 A C 2.206 179.774 177.584 -0.027 0.000 1.172 144 A CA 1.715 53.734 52.037 -0.030 0.000 0.645 144 A CB -0.696 18.288 19.000 -0.026 0.000 0.813 144 A HN 0.399 nan 8.150 nan 0.000 0.454 145 L N -1.368 119.836 121.223 -0.032 0.000 1.993 145 L HA -0.104 4.243 4.340 0.011 0.000 0.206 145 L C 3.156 180.013 176.870 -0.022 0.000 1.074 145 L CA 0.992 55.817 54.840 -0.025 0.000 0.746 145 L CB -0.786 41.256 42.059 -0.029 0.000 0.896 145 L HN 0.407 nan 8.230 nan 0.000 0.435 146 A N 0.351 123.155 122.820 -0.027 0.000 1.958 146 A HA -0.274 4.053 4.320 0.011 0.000 0.221 146 A C 2.001 179.575 177.584 -0.017 0.000 1.178 146 A CA 2.245 54.270 52.037 -0.020 0.000 0.642 146 A CB -0.760 18.227 19.000 -0.022 0.000 0.816 146 A HN 0.471 nan 8.150 nan 0.000 0.453 147 N N 0.395 119.084 118.700 -0.019 0.000 2.000 147 N HA -0.164 4.583 4.740 0.011 0.000 0.198 147 N C 1.990 177.491 175.510 -0.014 0.000 1.057 147 N CA 2.037 55.078 53.050 -0.016 0.000 0.858 147 N CB -0.917 37.559 38.487 -0.019 0.000 1.057 147 N HN 0.450 nan 8.380 nan 0.000 0.423 148 A N 0.601 123.412 122.820 -0.015 0.000 1.927 148 A HA -0.189 4.137 4.320 0.011 0.000 0.220 148 A C 2.464 180.042 177.584 -0.010 0.000 1.185 148 A CA 2.333 54.362 52.037 -0.013 0.000 0.639 148 A CB -1.193 17.799 19.000 -0.013 0.000 0.820 148 A HN 0.253 nan 8.150 nan 0.000 0.451 149 V N -0.317 119.590 119.914 -0.010 0.000 2.515 149 V HA -0.174 3.953 4.120 0.011 0.000 0.250 149 V C 2.301 178.391 176.094 -0.007 0.000 1.058 149 V CA 2.240 64.535 62.300 -0.008 0.000 1.064 149 V CB -0.676 31.142 31.823 -0.007 0.000 0.675 149 V HN 0.598 nan 8.190 nan 0.000 0.461 150 R N -0.224 120.271 120.500 -0.008 0.000 2.189 150 R HA 0.079 4.425 4.340 0.011 0.000 0.218 150 R C 1.841 178.138 176.300 -0.006 0.000 1.074 150 R CA 0.761 56.857 56.100 -0.007 0.000 0.991 150 R CB -0.179 30.117 30.300 -0.007 0.000 0.883 150 R HN 0.473 nan 8.270 nan 0.000 0.457 151 R N 0.459 120.955 120.500 -0.007 0.000 2.547 151 R HA 0.080 4.427 4.340 0.011 0.000 0.258 151 R C 0.396 176.692 176.300 -0.006 0.000 1.115 151 R CA 0.358 56.454 56.100 -0.007 0.000 1.152 151 R CB 0.349 30.644 30.300 -0.008 0.000 1.221 151 R HN 0.233 nan 8.270 nan 0.000 0.539 152 G N 1.849 110.646 108.800 -0.006 0.000 2.421 152 G HA2 -0.319 3.648 3.960 0.011 0.000 0.300 152 G HA3 -0.319 3.648 3.960 0.011 0.000 0.300 152 G C 0.534 175.431 174.900 -0.006 0.000 0.974 152 G CA 0.526 45.623 45.100 -0.005 0.000 1.062 152 G HN 0.473 nan 8.290 nan 0.000 0.514 153 Q N -1.732 118.064 119.800 -0.007 0.000 2.350 153 Q HA 0.453 4.800 4.340 0.011 0.000 0.225 153 Q C 1.225 177.220 176.000 -0.008 0.000 0.878 153 Q CA 0.361 56.159 55.803 -0.008 0.000 0.935 153 Q CB 0.580 29.313 28.738 -0.009 0.000 1.099 153 Q HN 0.626 nan 8.270 nan 0.000 0.527 154 L N -0.358 120.861 121.223 -0.008 0.000 2.301 154 L HA 0.515 4.862 4.340 0.011 0.000 0.249 154 L C -2.417 174.450 176.870 -0.006 0.000 1.069 154 L CA -2.478 52.357 54.840 -0.007 0.000 0.865 154 L CB 1.687 43.742 42.059 -0.007 0.000 1.467 154 L HN -0.190 nan 8.230 nan 0.000 0.419 155 P HA 0.075 nan 4.420 nan 0.000 0.271 155 P C 0.394 177.692 177.300 -0.003 0.000 1.216 155 P CA -0.000 63.097 63.100 -0.004 0.000 0.776 155 P CB 0.833 32.531 31.700 -0.003 0.000 0.881 156 G N 1.934 110.732 108.800 -0.003 0.000 2.432 156 G HA2 -0.218 3.749 3.960 0.011 0.000 0.219 156 G HA3 -0.218 3.749 3.960 0.011 0.000 0.219 156 G C 1.015 175.915 174.900 -0.001 0.000 1.135 156 G CA 0.549 45.648 45.100 -0.002 0.000 0.767 156 G HN 0.444 nan 8.290 nan 0.000 0.550 157 E N -0.529 119.671 120.200 -0.000 0.000 2.437 157 E HA 0.268 4.625 4.350 0.011 0.000 0.195 157 E C 0.239 176.841 176.600 0.003 0.000 1.029 157 E CA -0.630 55.771 56.400 0.001 0.000 0.948 157 E CB -0.249 29.452 29.700 0.002 0.000 1.082 157 E HN 0.267 nan 8.360 nan 0.000 0.456 158 L N 1.283 122.507 121.223 0.002 0.000 2.455 158 L HA 0.137 4.484 4.340 0.011 0.000 0.272 158 L C -0.020 176.854 176.870 0.006 0.000 1.174 158 L CA 0.164 55.007 54.840 0.004 0.000 0.869 158 L CB 0.707 42.767 42.059 0.001 0.000 1.130 158 L HN -0.087 nan 8.230 nan 0.000 0.474 159 D N 4.307 124.714 120.400 0.012 0.000 2.383 159 D HA 0.135 4.781 4.640 0.011 0.000 0.245 159 D C 0.841 177.152 176.300 0.018 0.000 1.263 159 D CA 0.583 54.593 54.000 0.016 0.000 0.936 159 D CB 1.464 42.278 40.800 0.023 0.000 1.053 159 D HN 0.768 nan 8.370 nan 0.000 0.507 160 A N 4.740 127.565 122.820 0.007 0.000 2.015 160 A HA -0.138 4.189 4.320 0.011 0.000 0.219 160 A C 1.959 179.537 177.584 -0.010 0.000 1.163 160 A CA 0.842 52.874 52.037 -0.008 0.000 0.646 160 A CB -0.085 18.901 19.000 -0.024 0.000 0.806 160 A HN 0.552 nan 8.150 nan 0.000 0.448 161 E N 0.077 120.290 120.200 0.021 0.000 2.017 161 E HA -0.160 4.196 4.350 0.011 0.000 0.193 161 E C 2.268 178.956 176.600 0.146 0.000 0.997 161 E CA 1.098 57.548 56.400 0.083 0.000 0.804 161 E CB -0.300 29.463 29.700 0.106 0.000 0.757 161 E HN 0.582 nan 8.360 nan 0.000 0.448 162 R N 0.274 120.833 120.500 0.099 0.000 2.090 162 R HA -0.003 4.344 4.340 0.011 0.000 0.228 162 R C 2.345 178.704 176.300 0.098 0.000 1.110 162 R CA 0.928 57.087 56.100 0.098 0.000 0.973 162 R CB -0.240 30.098 30.300 0.064 0.000 0.869 162 R HN 0.083 nan 8.270 nan 0.000 0.440 163 A N 1.289 124.150 122.820 0.070 0.000 1.933 163 A HA -0.133 4.194 4.320 0.011 0.000 0.218 163 A C 2.345 179.980 177.584 0.085 0.000 1.175 163 A CA 1.734 53.807 52.037 0.061 0.000 0.628 163 A CB -0.541 18.477 19.000 0.031 0.000 0.814 163 A HN 0.393 nan 8.150 nan 0.000 0.444 164 A N -0.596 122.271 122.820 0.078 0.000 1.902 164 A HA 0.017 4.343 4.320 0.011 0.000 0.217 164 A C 2.235 179.957 177.584 0.230 0.000 1.181 164 A CA 1.756 53.842 52.037 0.081 0.000 0.623 164 A CB -0.920 17.998 19.000 -0.136 0.000 0.818 164 A HN 0.381 nan 8.150 nan 0.000 0.443 165 V N -0.052 120.034 119.914 0.286 0.000 2.295 165 V HA -0.251 3.876 4.120 0.011 0.000 0.246 165 V C 3.077 179.322 176.094 0.251 0.000 1.049 165 V CA 1.945 64.404 62.300 0.265 0.000 1.024 165 V CB -1.332 30.586 31.823 0.159 0.000 0.648 165 V HN 0.620 nan 8.190 nan 0.000 0.447 166 A N -0.312 122.620 122.820 0.186 0.000 1.883 166 A HA -0.324 4.003 4.320 0.011 0.000 0.217 166 A C 2.196 179.902 177.584 0.202 0.000 1.186 166 A CA 2.677 54.813 52.037 0.165 0.000 0.624 166 A CB -0.616 18.450 19.000 0.109 0.000 0.822 166 A HN 0.489 nan 8.150 nan 0.000 0.444 167 M N -1.437 118.276 119.600 0.188 0.000 2.117 167 M HA -0.063 4.424 4.480 0.011 0.000 0.262 167 M C 1.818 178.279 176.300 0.269 0.000 1.065 167 M CA 1.830 57.253 55.300 0.204 0.000 1.114 167 M CB -0.709 31.978 32.600 0.145 0.000 1.361 167 M HN 0.457 nan 8.290 nan 0.000 0.408 168 F N 0.294 120.334 119.950 0.149 0.000 2.146 168 F HA -0.052 4.481 4.527 0.010 0.000 0.298 168 F C 2.066 177.952 175.800 0.143 0.000 1.096 168 F CA 1.666 59.749 58.000 0.137 0.000 1.275 168 F CB -0.636 38.446 39.000 0.136 0.000 1.008 168 F HN 0.205 nan 8.300 nan 0.000 0.480 169 A N -0.126 122.914 122.820 0.367 0.000 1.883 169 A HA -0.291 4.036 4.320 0.011 0.000 0.217 169 A C 2.102 179.762 177.584 0.127 0.000 1.186 169 A CA 1.913 54.094 52.037 0.239 0.000 0.624 169 A CB -1.789 17.353 19.000 0.237 0.000 0.822 169 A HN 0.659 nan 8.150 nan 0.000 0.444 170 Y N 0.659 121.002 120.300 0.072 0.000 2.097 170 Y HA -0.216 4.341 4.550 0.012 0.000 0.282 170 Y C 2.385 178.313 175.900 0.045 0.000 1.152 170 Y CA 2.206 60.345 58.100 0.065 0.000 1.136 170 Y CB -0.464 38.053 38.460 0.095 0.000 0.975 170 Y HN 0.065 nan 8.280 nan 0.000 0.498 171 V N 0.553 120.514 119.914 0.078 0.000 2.295 171 V HA -0.313 3.814 4.120 0.011 0.000 0.246 171 V C 2.071 178.073 176.094 -0.154 0.000 1.049 171 V CA 2.298 64.605 62.300 0.011 0.000 1.024 171 V CB -0.899 30.916 31.823 -0.014 0.000 0.648 171 V HN 0.464 nan 8.190 nan 0.000 0.447 172 D N 0.224 120.441 120.400 -0.305 0.000 2.104 172 D HA -0.143 4.504 4.640 0.011 0.000 0.194 172 D C 2.176 178.380 176.300 -0.160 0.000 0.994 172 D CA 1.684 55.506 54.000 -0.297 0.000 0.830 172 D CB -0.448 40.078 40.800 -0.458 0.000 0.959 172 D HN 0.356 nan 8.370 nan 0.000 0.452 173 G N 0.147 108.864 108.800 -0.138 0.000 2.421 173 G HA2 -0.239 3.728 3.960 0.011 0.000 0.216 173 G HA3 -0.239 3.728 3.960 0.011 0.000 0.216 173 G C 1.514 176.290 174.900 -0.207 0.000 1.171 173 G CA 0.832 45.856 45.100 -0.126 0.000 0.775 173 G HN 0.312 nan 8.290 nan 0.000 0.543 174 L N 0.858 121.882 121.223 -0.333 0.000 1.990 174 L HA -0.041 4.305 4.340 0.011 0.000 0.213 174 L C 2.777 179.492 176.870 -0.258 0.000 1.072 174 L CA 1.460 56.049 54.840 -0.419 0.000 0.755 174 L CB -0.606 41.054 42.059 -0.664 0.000 0.889 174 L HN 0.280 nan 8.230 nan 0.000 0.432 175 I N -0.825 119.659 120.570 -0.143 0.000 2.151 175 I HA -0.386 3.790 4.170 0.011 0.000 0.243 175 I C 2.759 178.793 176.117 -0.139 0.000 1.080 175 I CA 1.800 63.050 61.300 -0.082 0.000 1.339 175 I CB -0.328 37.615 38.000 -0.095 0.000 1.039 175 I HN 0.308 nan 8.210 nan 0.000 0.409 176 R N 0.538 120.877 120.500 -0.269 0.000 2.115 176 R HA -0.202 4.145 4.340 0.011 0.000 0.230 176 R C 2.400 178.664 176.300 -0.059 0.000 1.111 176 R CA 1.247 57.179 56.100 -0.280 0.000 0.976 176 R CB -0.066 30.086 30.300 -0.246 0.000 0.870 176 R HN 0.137 nan 8.270 nan 0.000 0.445 177 R N -0.323 120.125 120.500 -0.087 0.000 2.090 177 R HA -0.143 4.204 4.340 0.011 0.000 0.228 177 R C 1.697 177.951 176.300 -0.078 0.000 1.110 177 R CA 1.611 57.657 56.100 -0.090 0.000 0.973 177 R CB -0.926 29.285 30.300 -0.149 0.000 0.869 177 R HN 0.375 nan 8.270 nan 0.000 0.440 178 W N 0.454 121.615 121.300 -0.232 0.000 2.358 178 W HA -0.107 4.559 4.660 0.010 0.000 0.303 178 W C 1.415 177.870 176.519 -0.107 0.000 1.208 178 W CA 1.665 58.889 57.345 -0.201 0.000 1.274 178 W CB -0.188 29.131 29.460 -0.235 0.000 1.138 178 W HN 0.122 nan 8.180 nan 0.000 0.515 179 L N -0.106 121.213 121.223 0.160 0.000 2.093 179 L HA -0.205 4.142 4.340 0.011 0.000 0.208 179 L C 2.397 179.249 176.870 -0.030 0.000 1.085 179 L CA 0.977 55.870 54.840 0.088 0.000 0.755 179 L CB -1.051 41.105 42.059 0.163 0.000 0.904 179 L HN 0.103 nan 8.230 nan 0.000 0.435 180 L N -0.713 120.511 121.223 0.002 0.000 2.044 180 L HA -0.018 4.329 4.340 0.011 0.000 0.205 180 L C 0.856 177.618 176.870 -0.180 0.000 1.075 180 L CA 1.773 56.556 54.840 -0.095 0.000 0.747 180 L CB 0.109 42.106 42.059 -0.102 0.000 0.903 180 L HN 0.065 nan 8.230 nan 0.000 0.435 181 L N 0.069 121.160 121.223 -0.219 0.000 2.529 181 L HA 0.259 4.606 4.340 0.011 0.000 0.246 181 L C -1.710 174.950 176.870 -0.350 0.000 1.394 181 L CA -1.249 53.450 54.840 -0.236 0.000 0.906 181 L CB 0.877 42.841 42.059 -0.159 0.000 1.170 181 L HN -0.006 nan 8.230 nan 0.000 0.501 182 P HA -0.158 nan 4.420 nan 0.000 0.214 182 P C -0.156 176.891 177.300 -0.421 0.000 1.163 182 P CA 1.311 63.899 63.100 -0.853 0.000 0.889 182 P CB 0.147 31.353 31.700 -0.823 0.000 0.790 183 D N -0.414 119.841 120.400 -0.243 0.000 2.336 183 D HA 0.209 4.856 4.640 0.011 0.000 0.249 183 D C 0.413 176.666 176.300 -0.079 0.000 1.213 183 D CA 0.330 54.265 54.000 -0.109 0.000 0.870 183 D CB 0.629 41.383 40.800 -0.076 0.000 1.076 183 D HN -0.061 nan 8.370 nan 0.000 0.483 184 S N 0.466 116.150 115.700 -0.027 0.000 2.380 184 S HA -0.094 4.383 4.470 0.011 0.000 0.226 184 S C -0.398 174.203 174.600 0.001 0.000 1.419 184 S CA -0.268 57.932 58.200 0.000 0.000 1.003 184 S CB -0.617 62.563 63.200 -0.034 0.000 1.270 184 S HN 0.326 nan 8.310 nan 0.000 0.694 185 V N 2.034 121.950 119.914 0.002 0.000 2.850 185 V HA 0.294 4.421 4.120 0.011 0.000 0.284 185 V C -0.507 175.682 176.094 0.158 0.000 0.940 185 V CA -0.692 61.590 62.300 -0.030 0.000 1.131 185 V CB 1.041 32.722 31.823 -0.237 0.000 1.024 185 V HN 0.355 nan 8.190 nan 0.000 0.513 186 D N 1.812 122.361 120.400 0.248 0.000 2.501 186 D HA -0.002 4.644 4.640 0.011 0.000 0.268 186 D C 0.926 177.402 176.300 0.293 0.000 1.361 186 D CA 0.271 54.420 54.000 0.249 0.000 1.258 186 D CB 0.794 41.717 40.800 0.204 0.000 1.136 186 D HN 0.441 nan 8.370 nan 0.000 0.528 187 L N 3.889 125.229 121.223 0.196 0.000 2.418 187 L HA 0.121 4.468 4.340 0.011 0.000 0.218 187 L C 1.386 178.265 176.870 0.015 0.000 1.125 187 L CA 0.838 55.662 54.840 -0.028 0.000 0.835 187 L CB -0.029 41.790 42.059 -0.400 0.000 0.953 187 L HN 0.405 nan 8.230 nan 0.000 0.454 188 L N -1.259 120.009 121.223 0.074 0.000 2.408 188 L HA 0.369 4.716 4.340 0.011 0.000 0.215 188 L C 2.158 179.083 176.870 0.091 0.000 1.081 188 L CA 1.415 56.294 54.840 0.066 0.000 0.840 188 L CB -0.796 41.300 42.059 0.061 0.000 1.002 188 L HN 0.198 nan 8.230 nan 0.000 0.468 189 G N -0.964 107.906 108.800 0.117 0.000 2.394 189 G HA2 -0.207 3.760 3.960 0.011 0.000 0.215 189 G HA3 -0.207 3.760 3.960 0.011 0.000 0.215 189 G C 0.610 175.561 174.900 0.086 0.000 1.165 189 G CA 0.812 45.969 45.100 0.096 0.000 0.784 189 G HN 0.426 nan 8.290 nan 0.000 0.535 190 D N -0.351 120.130 120.400 0.135 0.000 2.501 190 D HA 0.233 4.880 4.640 0.011 0.000 0.226 190 D C 2.223 178.568 176.300 0.076 0.000 1.198 190 D CA -0.258 53.764 54.000 0.038 0.000 0.830 190 D CB 0.940 41.682 40.800 -0.097 0.000 1.014 190 D HN 0.113 nan 8.370 nan 0.000 0.496 191 V N 0.886 120.900 119.914 0.168 0.000 2.311 191 V HA -0.373 3.753 4.120 0.011 0.000 0.256 191 V C 2.257 178.435 176.094 0.141 0.000 1.077 191 V CA 1.718 64.131 62.300 0.187 0.000 1.067 191 V CB -0.590 31.319 31.823 0.143 0.000 0.659 191 V HN 0.333 nan 8.190 nan 0.000 0.451 192 E N 0.929 121.165 120.200 0.060 0.000 2.049 192 E HA -0.253 4.104 4.350 0.011 0.000 0.198 192 E C 2.160 178.752 176.600 -0.013 0.000 1.007 192 E CA 1.598 58.015 56.400 0.027 0.000 0.809 192 E CB -0.480 29.216 29.700 -0.006 0.000 0.749 192 E HN 0.640 nan 8.360 nan 0.000 0.450 193 K N 0.056 120.381 120.400 -0.125 0.000 2.026 193 K HA -0.142 4.184 4.320 0.011 0.000 0.208 193 K C 2.188 178.648 176.600 -0.234 0.000 1.048 193 K CA 1.442 57.571 56.287 -0.265 0.000 0.929 193 K CB -0.319 31.895 32.500 -0.477 0.000 0.713 193 K HN 0.222 nan 8.250 nan 0.000 0.439 194 W N 0.651 121.958 121.300 0.012 0.000 2.358 194 W HA -0.175 4.492 4.660 0.013 0.000 0.303 194 W C 2.147 178.768 176.519 0.170 0.000 1.208 194 W CA 0.202 57.576 57.345 0.048 0.000 1.274 194 W CB -0.564 28.791 29.460 -0.174 0.000 1.138 194 W HN -0.174 nan 8.180 nan 0.000 0.515 195 V N 0.302 120.424 119.914 0.346 0.000 2.270 195 V HA -0.275 3.852 4.120 0.011 0.000 0.245 195 V C 1.921 178.105 176.094 0.150 0.000 1.043 195 V CA 2.104 64.594 62.300 0.316 0.000 1.014 195 V CB -0.818 31.157 31.823 0.253 0.000 0.645 195 V HN 0.073 nan 8.190 nan 0.000 0.447 196 D N -0.153 120.290 120.400 0.071 0.000 2.182 196 D HA -0.143 4.504 4.640 0.011 0.000 0.201 196 D C 2.230 178.505 176.300 -0.042 0.000 0.986 196 D CA 1.816 55.816 54.000 0.001 0.000 0.847 196 D CB -0.179 40.605 40.800 -0.026 0.000 0.942 196 D HN 0.427 nan 8.370 nan 0.000 0.467 197 T N 0.020 114.550 114.554 -0.040 0.000 2.652 197 T HA -0.137 4.220 4.350 0.011 0.000 0.267 197 T C 1.965 176.502 174.700 -0.272 0.000 1.039 197 T CA 1.589 63.627 62.100 -0.103 0.000 1.153 197 T CB -0.691 68.180 68.868 0.005 0.000 0.863 197 T HN 0.251 nan 8.240 nan 0.000 0.428 198 G N 1.521 110.071 108.800 -0.417 0.000 2.459 198 G HA2 -0.151 3.816 3.960 0.011 0.000 0.217 198 G HA3 -0.151 3.816 3.960 0.011 0.000 0.217 198 G C 1.522 176.304 174.900 -0.197 0.000 1.183 198 G CA 0.580 45.358 45.100 -0.537 0.000 0.776 198 G HN 0.439 nan 8.290 nan 0.000 0.552 199 L N 0.487 121.662 121.223 -0.080 0.000 2.043 199 L HA -0.126 4.221 4.340 0.011 0.000 0.212 199 L C 2.552 179.389 176.870 -0.055 0.000 1.075 199 L CA 1.449 56.264 54.840 -0.041 0.000 0.752 199 L CB -0.523 41.529 42.059 -0.013 0.000 0.891 199 L HN 0.150 nan 8.230 nan 0.000 0.432 200 D N -0.292 120.066 120.400 -0.071 0.000 2.149 200 D HA -0.239 4.408 4.640 0.011 0.000 0.198 200 D C 2.135 178.398 176.300 -0.063 0.000 0.990 200 D CA 1.306 55.269 54.000 -0.062 0.000 0.839 200 D CB -0.082 40.678 40.800 -0.066 0.000 0.948 200 D HN 0.342 nan 8.370 nan 0.000 0.460 201 M N 0.044 119.588 119.600 -0.093 0.000 2.117 201 M HA -0.140 4.347 4.480 0.011 0.000 0.262 201 M C 1.809 178.085 176.300 -0.040 0.000 1.065 201 M CA 1.255 56.512 55.300 -0.073 0.000 1.114 201 M CB 0.096 32.629 32.600 -0.111 0.000 1.361 201 M HN -0.044 nan 8.290 nan 0.000 0.408 202 L N -0.775 120.424 121.223 -0.039 0.000 2.044 202 L HA -0.137 4.210 4.340 0.011 0.000 0.205 202 L C 2.808 179.669 176.870 -0.014 0.000 1.075 202 L CA 1.144 55.974 54.840 -0.017 0.000 0.747 202 L CB -1.015 41.038 42.059 -0.011 0.000 0.903 202 L HN 0.386 nan 8.230 nan 0.000 0.435 203 R N 0.767 121.255 120.500 -0.020 0.000 2.075 203 R HA -0.097 4.249 4.340 0.011 0.000 0.232 203 R C 2.027 178.319 176.300 -0.014 0.000 1.126 203 R CA 1.317 57.408 56.100 -0.016 0.000 0.963 203 R CB 0.017 30.306 30.300 -0.018 0.000 0.858 203 R HN 0.360 nan 8.270 nan 0.000 0.435 204 L N -0.385 120.827 121.223 -0.018 0.000 2.590 204 L HA 0.160 4.507 4.340 0.011 0.000 0.227 204 L C 0.834 177.698 176.870 -0.011 0.000 1.099 204 L CA -0.146 54.684 54.840 -0.015 0.000 0.872 204 L CB 0.572 42.619 42.059 -0.020 0.000 1.088 204 L HN -0.062 nan 8.230 nan 0.000 0.479 205 S N 0.511 116.205 115.700 -0.009 0.000 2.430 205 S HA 0.263 4.740 4.470 0.011 0.000 0.289 205 S C -1.658 172.943 174.600 0.002 0.000 1.143 205 S CA -1.400 56.798 58.200 -0.003 0.000 1.067 205 S CB 1.073 64.272 63.200 -0.002 0.000 0.964 205 S HN -0.100 nan 8.310 nan 0.000 0.485 206 P HA 0.060 nan 4.420 nan 0.000 0.219 206 P C 1.263 178.568 177.300 0.009 0.000 1.150 206 P CA 0.796 63.899 63.100 0.005 0.000 0.814 206 P CB 0.053 31.755 31.700 0.004 0.000 0.787 207 A N -0.379 122.448 122.820 0.011 0.000 1.972 207 A HA -0.145 4.182 4.320 0.011 0.000 0.219 207 A C 2.095 179.690 177.584 0.018 0.000 1.169 207 A CA 1.279 53.326 52.037 0.015 0.000 0.635 207 A CB -1.613 17.398 19.000 0.019 0.000 0.810 207 A HN 0.154 nan 8.150 nan 0.000 0.446 208 L N -0.679 120.554 121.223 0.017 0.000 2.395 208 L HA -0.008 4.338 4.340 0.011 0.000 0.218 208 L C 0.946 177.826 176.870 0.016 0.000 1.130 208 L CA -0.103 54.748 54.840 0.020 0.000 0.826 208 L CB -0.219 41.850 42.059 0.018 0.000 0.941 208 L HN 0.253 nan 8.230 nan 0.000 0.451 209 R N 1.216 121.723 120.500 0.012 0.000 2.738 209 R HA 0.259 4.606 4.340 0.011 0.000 0.268 209 R C 0.065 176.371 176.300 0.010 0.000 1.062 209 R CA -0.002 56.103 56.100 0.009 0.000 1.158 209 R CB 0.491 30.795 30.300 0.006 0.000 1.046 209 R HN 0.031 nan 8.270 nan 0.000 0.493 210 K N 0.000 120.405 120.400 0.008 0.000 2.780 210 K HA 0.000 4.327 4.320 0.011 0.000 0.191 210 K CA 0.000 56.292 56.287 0.008 0.000 0.838 210 K CB 0.000 32.506 32.500 0.010 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543