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 3fj1_1_D DATA FIRST_RESID 2 DATA SEQUENCE TQHITRXRRE IDEIPEAVQR LLDHGAQDVA RVAAVLRLRD PSFVATVARG DATA SEQUENCE SSDHVCTYLS YAAELLLGLP VASLGPSVAS VYDARLRLDR ALCLAVSQSG DATA SEQUENCE KSPDIVAXTR NAGRDGALCV ALTNDAASPL AGVSAHTIDI HAGPELSVAA DATA SEQUENCE TKTFVTSAVA GLXLLADWAE DDGLRAALGN LPETLAAASR IDWPEXRVAI DATA SEQUENCE GARPSLFTLG RGTSLAVSNE AALKFKETCQ LHAESYSSAE VLHGPVSIVE DATA SEQUENCE EGFPVLGFAA GDAAEAPLAE IADQIAAKGA TVFATTGRVT RARVLEHVRS DATA SEQUENCE GHALTDPLSL IVSFYSXVEA FASERGIDPD A 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.451 174.700 -0.414 0.000 1.109 2 T CA 0.000 61.935 62.100 -0.276 0.000 1.349 2 T CB 0.000 68.659 68.868 -0.349 0.000 0.612 3 Q N 2.319 121.927 119.800 -0.320 0.000 2.349 3 Q HA 0.291 4.631 4.340 0.001 0.000 0.254 3 Q C 0.012 175.850 176.000 -0.269 0.000 0.980 3 Q CA -0.597 55.071 55.803 -0.225 0.000 0.924 3 Q CB 0.673 29.346 28.738 -0.108 0.000 1.209 3 Q HN 0.562 nan 8.270 nan 0.000 0.445 4 H N 3.144 122.206 119.070 -0.013 0.000 2.713 4 H HA 0.243 4.799 4.556 0.001 0.000 0.294 4 H C -0.379 174.939 175.328 -0.017 0.000 1.366 4 H CA 0.108 56.146 56.048 -0.016 0.000 1.139 4 H CB -0.248 29.504 29.762 -0.017 0.000 1.487 4 H HN 0.482 nan 8.280 nan 0.000 0.504 5 I N 1.830 122.426 120.570 0.044 0.000 2.378 5 I HA 0.064 4.234 4.170 0.001 0.000 0.291 5 I C 0.824 176.946 176.117 0.008 0.000 0.992 5 I CA -0.786 60.528 61.300 0.024 0.000 1.154 5 I CB 1.805 39.809 38.000 0.007 0.000 1.315 5 I HN 0.126 nan 8.210 nan 0.000 0.448 6 T N 3.195 117.753 114.554 0.007 0.000 2.860 6 T HA 0.358 4.708 4.350 0.001 0.000 0.299 6 T C 0.598 175.291 174.700 -0.011 0.000 1.045 6 T CA -0.585 61.513 62.100 -0.004 0.000 1.071 6 T CB 0.812 69.675 68.868 -0.009 0.000 0.985 6 T HN 0.481 nan 8.240 nan 0.000 0.537 10 R N 1.127 121.622 120.500 -0.007 0.000 2.083 10 R HA -0.131 4.210 4.340 0.001 0.000 0.237 10 R C 1.634 177.933 176.300 -0.001 0.000 1.137 10 R CA 2.024 58.122 56.100 -0.004 0.000 0.951 10 R CB -0.262 30.034 30.300 -0.007 0.000 0.851 10 R HN 0.445 nan 8.270 nan 0.000 0.434 11 E N 0.671 120.865 120.200 -0.009 0.000 2.051 11 E HA -0.155 4.195 4.350 0.001 0.000 0.192 11 E C 2.126 178.728 176.600 0.003 0.000 0.991 11 E CA 0.934 57.328 56.400 -0.009 0.000 0.799 11 E CB -0.060 29.622 29.700 -0.030 0.000 0.748 11 E HN 0.253 nan 8.360 nan 0.000 0.449 12 I N 1.707 122.276 120.570 -0.000 0.000 2.163 12 I HA -0.299 3.872 4.170 0.001 0.000 0.243 12 I C 1.936 178.077 176.117 0.040 0.000 1.085 12 I CA 1.347 62.666 61.300 0.032 0.000 1.347 12 I CB -0.277 37.744 38.000 0.035 0.000 1.044 12 I HN 0.110 nan 8.210 nan 0.000 0.408 13 D N 0.646 121.061 120.400 0.024 0.000 2.221 13 D HA -0.177 4.463 4.640 0.001 0.000 0.204 13 D C 1.906 178.223 176.300 0.028 0.000 0.982 13 D CA 1.159 55.173 54.000 0.023 0.000 0.857 13 D CB -0.192 40.616 40.800 0.014 0.000 0.934 13 D HN 0.492 nan 8.370 nan 0.000 0.475 14 E N -0.214 120.003 120.200 0.029 0.000 2.478 14 E HA 0.055 4.405 4.350 0.001 0.000 0.194 14 E C 2.083 178.711 176.600 0.047 0.000 1.045 14 E CA -0.213 56.207 56.400 0.033 0.000 0.868 14 E CB 0.308 30.024 29.700 0.027 0.000 0.885 14 E HN 0.312 nan 8.360 nan 0.000 0.505 15 I N 1.530 122.136 120.570 0.059 0.000 2.163 15 I HA -0.214 3.956 4.170 0.001 0.000 0.243 15 I C -0.749 175.411 176.117 0.072 0.000 1.085 15 I CA 1.232 62.581 61.300 0.081 0.000 1.347 15 I CB -1.179 36.891 38.000 0.116 0.000 1.044 15 I HN 0.070 nan 8.210 nan 0.000 0.408 16 P HA -0.210 nan 4.420 nan 0.000 0.215 16 P C 1.297 178.624 177.300 0.044 0.000 1.153 16 P CA 1.531 64.662 63.100 0.052 0.000 0.853 16 P CB -0.176 31.550 31.700 0.043 0.000 0.788 17 E N -0.208 120.017 120.200 0.042 0.000 2.152 17 E HA -0.112 4.239 4.350 0.001 0.000 0.192 17 E C 1.905 178.535 176.600 0.049 0.000 0.983 17 E CA 1.137 57.561 56.400 0.039 0.000 0.818 17 E CB -0.931 28.791 29.700 0.036 0.000 0.758 17 E HN 0.087 nan 8.360 nan 0.000 0.467 18 A N 1.733 124.587 122.820 0.057 0.000 1.898 18 A HA -0.076 4.245 4.320 0.001 0.000 0.216 18 A C 2.507 180.132 177.584 0.069 0.000 1.181 18 A CA 1.370 53.449 52.037 0.071 0.000 0.620 18 A CB -0.720 18.324 19.000 0.073 0.000 0.819 18 A HN 0.181 nan 8.150 nan 0.000 0.442 19 V N -0.201 119.748 119.914 0.059 0.000 2.427 19 V HA -0.255 3.866 4.120 0.001 0.000 0.248 19 V C 2.709 178.816 176.094 0.022 0.000 1.051 19 V CA 2.272 64.600 62.300 0.046 0.000 1.048 19 V CB -0.681 31.171 31.823 0.049 0.000 0.666 19 V HN 0.682 nan 8.190 nan 0.000 0.456 20 Q N 0.334 120.146 119.800 0.020 0.000 2.124 20 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 20 Q C 2.325 178.311 176.000 -0.024 0.000 0.977 20 Q CA 1.716 57.516 55.803 -0.005 0.000 0.850 20 Q CB -0.241 28.499 28.738 0.002 0.000 0.901 20 Q HN 0.521 nan 8.270 nan 0.000 0.429 21 R N -0.514 119.999 120.500 0.022 0.000 2.081 21 R HA -0.133 4.207 4.340 0.001 0.000 0.235 21 R C 2.212 178.464 176.300 -0.081 0.000 1.131 21 R CA 1.332 57.472 56.100 0.068 0.000 0.960 21 R CB -0.607 29.764 30.300 0.117 0.000 0.856 21 R HN 0.288 nan 8.270 nan 0.000 0.436 22 L N 1.262 122.457 121.223 -0.047 0.000 2.046 22 L HA -0.131 4.209 4.340 0.001 0.000 0.208 22 L C 1.973 178.795 176.870 -0.081 0.000 1.077 22 L CA 1.620 56.429 54.840 -0.052 0.000 0.747 22 L CB -0.397 41.705 42.059 0.072 0.000 0.896 22 L HN 0.112 nan 8.230 nan 0.000 0.432 23 L N -0.716 120.466 121.223 -0.068 0.000 2.056 23 L HA -0.172 4.169 4.340 0.001 0.000 0.207 23 L C 2.239 179.030 176.870 -0.132 0.000 1.078 23 L CA 1.191 55.986 54.840 -0.074 0.000 0.749 23 L CB -0.746 41.281 42.059 -0.054 0.000 0.901 23 L HN 0.281 nan 8.230 nan 0.000 0.433 24 D N -1.022 119.250 120.400 -0.215 0.000 2.085 24 D HA -0.145 4.496 4.640 0.001 0.000 0.199 24 D C 2.085 178.123 176.300 -0.435 0.000 0.981 24 D CA 1.361 55.134 54.000 -0.379 0.000 0.834 24 D CB -0.211 40.228 40.800 -0.602 0.000 0.992 24 D HN 0.375 nan 8.370 nan 0.000 0.457 25 H N -1.004 117.931 119.070 -0.225 0.000 2.563 25 H HA 0.278 4.834 4.556 0.001 0.000 0.264 25 H C 1.796 177.011 175.328 -0.189 0.000 0.957 25 H CA 0.828 56.726 56.048 -0.250 0.000 1.173 25 H CB 0.488 30.012 29.762 -0.396 0.000 1.420 25 H HN 0.138 nan 8.280 nan 0.000 0.551 26 G N 0.066 108.812 108.800 -0.091 0.000 2.921 26 G HA2 0.137 4.098 3.960 0.001 0.000 0.213 26 G HA3 0.137 4.098 3.960 0.001 0.000 0.213 26 G C 1.792 176.707 174.900 0.026 0.000 1.143 26 G CA 0.514 45.647 45.100 0.055 0.000 0.764 26 G HN 0.361 nan 8.290 nan 0.000 0.542 27 A N 0.471 123.280 122.820 -0.019 0.000 1.908 27 A HA 0.040 4.361 4.320 0.001 0.000 0.218 27 A C 2.578 180.155 177.584 -0.012 0.000 1.181 27 A CA 2.708 54.731 52.037 -0.022 0.000 0.627 27 A CB -0.861 18.113 19.000 -0.042 0.000 0.818 27 A HN 0.569 nan 8.150 nan 0.000 0.445 28 Q N -0.327 119.470 119.800 -0.005 0.000 2.050 28 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 28 Q C 1.795 177.797 176.000 0.003 0.000 0.980 28 Q CA 2.039 57.842 55.803 -0.000 0.000 0.840 28 Q CB -0.975 27.768 28.738 0.009 0.000 0.898 28 Q HN 0.731 nan 8.270 nan 0.000 0.424 29 D N -0.170 120.243 120.400 0.021 0.000 2.117 29 D HA -0.078 4.562 4.640 0.001 0.000 0.198 29 D C 1.978 178.270 176.300 -0.014 0.000 0.982 29 D CA 1.419 55.430 54.000 0.018 0.000 0.828 29 D CB -0.177 40.651 40.800 0.048 0.000 0.967 29 D HN 0.344 nan 8.370 nan 0.000 0.464 30 V N 1.476 121.385 119.914 -0.009 0.000 2.343 30 V HA -0.246 3.875 4.120 0.001 0.000 0.247 30 V C 2.533 178.595 176.094 -0.054 0.000 1.051 30 V CA 1.849 64.130 62.300 -0.031 0.000 1.036 30 V CB -0.790 31.025 31.823 -0.013 0.000 0.654 30 V HN 0.181 nan 8.190 nan 0.000 0.451 31 A N 0.193 122.989 122.820 -0.039 0.000 1.902 31 A HA -0.229 4.092 4.320 0.001 0.000 0.217 31 A C 2.535 180.077 177.584 -0.070 0.000 1.181 31 A CA 2.596 54.607 52.037 -0.044 0.000 0.623 31 A CB -0.725 18.258 19.000 -0.027 0.000 0.818 31 A HN 0.521 nan 8.150 nan 0.000 0.443 32 R N -0.591 119.868 120.500 -0.069 0.000 2.083 32 R HA -0.048 4.292 4.340 0.001 0.000 0.237 32 R C 2.241 178.432 176.300 -0.181 0.000 1.137 32 R CA 1.960 58.007 56.100 -0.088 0.000 0.951 32 R CB -1.845 28.427 30.300 -0.046 0.000 0.851 32 R HN 0.442 nan 8.270 nan 0.000 0.434 33 V N 0.757 120.525 119.914 -0.244 0.000 2.343 33 V HA -0.157 3.963 4.120 0.001 0.000 0.247 33 V C 3.009 178.873 176.094 -0.384 0.000 1.051 33 V CA 1.731 63.771 62.300 -0.433 0.000 1.036 33 V CB -0.947 30.642 31.823 -0.390 0.000 0.654 33 V HN 0.748 nan 8.190 nan 0.000 0.451 34 A N 0.146 122.808 122.820 -0.263 0.000 1.902 34 A HA -0.132 4.189 4.320 0.001 0.000 0.217 34 A C 2.436 179.868 177.584 -0.254 0.000 1.181 34 A CA 2.135 54.021 52.037 -0.252 0.000 0.623 34 A CB -0.766 18.183 19.000 -0.085 0.000 0.818 34 A HN 0.570 nan 8.150 nan 0.000 0.443 35 A N -0.574 122.141 122.820 -0.175 0.000 1.902 35 A HA 0.001 4.321 4.320 0.001 0.000 0.217 35 A C 2.228 179.710 177.584 -0.170 0.000 1.181 35 A CA 1.762 53.720 52.037 -0.131 0.000 0.623 35 A CB -0.960 17.989 19.000 -0.085 0.000 0.818 35 A HN 0.396 nan 8.150 nan 0.000 0.443 36 V N 0.078 119.860 119.914 -0.221 0.000 2.287 36 V HA -0.277 3.843 4.120 0.001 0.000 0.248 36 V C 2.572 178.496 176.094 -0.283 0.000 1.053 36 V CA 2.046 64.214 62.300 -0.220 0.000 1.027 36 V CB -0.760 30.903 31.823 -0.265 0.000 0.646 36 V HN 0.570 nan 8.190 nan 0.000 0.447 37 L N -0.784 120.159 121.223 -0.467 0.000 2.046 37 L HA -0.159 4.181 4.340 0.001 0.000 0.208 37 L C 2.803 179.368 176.870 -0.509 0.000 1.077 37 L CA 1.558 55.974 54.840 -0.706 0.000 0.747 37 L CB -0.540 40.664 42.059 -1.425 0.000 0.896 37 L HN 0.225 nan 8.230 nan 0.000 0.432 38 R N -0.189 120.098 120.500 -0.354 0.000 2.105 38 R HA -0.162 4.178 4.340 0.001 0.000 0.239 38 R C 2.233 178.532 176.300 -0.002 0.000 1.135 38 R CA 1.278 57.361 56.100 -0.028 0.000 0.967 38 R CB -0.336 29.985 30.300 0.035 0.000 0.861 38 R HN 0.349 nan 8.270 nan 0.000 0.442 39 L N -0.529 120.658 121.223 -0.059 0.000 2.068 39 L HA -0.075 4.265 4.340 0.001 0.000 0.204 39 L C 2.611 179.464 176.870 -0.028 0.000 1.076 39 L CA 0.888 55.709 54.840 -0.032 0.000 0.753 39 L CB -0.296 41.737 42.059 -0.043 0.000 0.910 39 L HN 0.018 nan 8.230 nan 0.000 0.439 40 R N 0.503 120.964 120.500 -0.064 0.000 2.091 40 R HA -0.217 4.123 4.340 0.001 0.000 0.238 40 R C 0.299 176.592 176.300 -0.013 0.000 1.136 40 R CA 1.404 57.472 56.100 -0.053 0.000 0.959 40 R CB -0.439 29.802 30.300 -0.099 0.000 0.856 40 R HN 0.257 nan 8.270 nan 0.000 0.437 41 D N -0.648 119.764 120.400 0.019 0.000 2.718 41 D HA -0.109 4.532 4.640 0.001 0.000 0.242 41 D C -2.232 174.135 176.300 0.111 0.000 1.123 41 D CA 0.684 54.752 54.000 0.114 0.000 0.690 41 D CB -0.504 40.346 40.800 0.083 0.000 1.059 41 D HN 0.335 nan 8.370 nan 0.000 0.429 42 P HA 0.080 nan 4.420 nan 0.000 0.269 42 P C 0.793 178.154 177.300 0.102 0.000 1.215 42 P CA -0.041 63.090 63.100 0.052 0.000 0.780 42 P CB 0.828 32.536 31.700 0.014 0.000 0.898 43 S N 0.859 116.594 115.700 0.059 0.000 2.517 43 S HA 0.237 4.708 4.470 0.001 0.000 0.214 43 S C 0.429 175.183 174.600 0.256 0.000 0.991 43 S CA -0.252 58.040 58.200 0.152 0.000 0.906 43 S CB -0.728 62.585 63.200 0.187 0.000 0.789 43 S HN 0.581 nan 8.310 nan 0.000 0.513 44 F N -1.284 118.709 119.950 0.072 0.000 2.779 44 F HA 0.835 5.362 4.527 0.001 0.000 0.316 44 F C -1.752 174.099 175.800 0.084 0.000 1.164 44 F CA -1.565 56.468 58.000 0.054 0.000 0.924 44 F CB 1.141 40.157 39.000 0.028 0.000 1.348 44 F HN -0.186 nan 8.300 nan 0.000 0.467 45 V N 1.168 121.223 119.914 0.235 0.000 2.735 45 V HA 0.894 5.015 4.120 0.001 0.000 0.310 45 V C -0.673 175.561 176.094 0.234 0.000 1.061 45 V CA -0.548 61.827 62.300 0.124 0.000 0.913 45 V CB 1.506 33.410 31.823 0.136 0.000 1.005 45 V HN 1.235 nan 8.190 nan 0.000 0.428 46 A N 2.251 125.157 122.820 0.142 0.000 2.343 46 A HA 0.863 5.184 4.320 0.001 0.000 0.308 46 A C -0.084 177.555 177.584 0.090 0.000 1.092 46 A CA -0.420 51.712 52.037 0.160 0.000 0.751 46 A CB 1.482 20.592 19.000 0.183 0.000 1.203 46 A HN 0.974 nan 8.150 nan 0.000 0.452 47 T N -0.891 113.710 114.554 0.079 0.000 2.895 47 T HA 0.712 5.062 4.350 0.001 0.000 0.283 47 T C -0.636 174.093 174.700 0.047 0.000 1.014 47 T CA -0.680 61.453 62.100 0.056 0.000 1.037 47 T CB 1.416 70.316 68.868 0.053 0.000 1.006 47 T HN 0.755 nan 8.240 nan 0.000 0.468 48 V N 1.504 121.439 119.914 0.035 0.000 2.447 48 V HA 0.854 4.974 4.120 0.001 0.000 0.292 48 V C 0.006 176.112 176.094 0.020 0.000 1.021 48 V CA -0.475 61.842 62.300 0.029 0.000 0.850 48 V CB 0.498 32.337 31.823 0.027 0.000 1.005 48 V HN 1.476 nan 8.190 nan 0.000 0.426 49 A N 5.361 128.190 122.820 0.015 0.000 2.566 49 A HA 1.006 5.327 4.320 0.001 0.000 0.290 49 A C -1.031 176.550 177.584 -0.005 0.000 1.071 49 A CA -0.903 51.137 52.037 0.005 0.000 0.658 49 A CB 2.105 21.108 19.000 0.005 0.000 1.285 49 A HN 0.923 nan 8.150 nan 0.000 0.427 50 R N -0.048 120.443 120.500 -0.014 0.000 2.764 50 R HA 0.788 5.128 4.340 0.001 0.000 0.270 50 R C 0.545 176.817 176.300 -0.046 0.000 1.014 50 R CA -0.235 55.850 56.100 -0.025 0.000 0.904 50 R CB 0.830 31.127 30.300 -0.006 0.000 1.236 50 R HN 2.633 nan 8.270 nan 0.000 0.466 51 G N 0.887 109.647 108.800 -0.067 0.000 2.582 51 G HA2 -0.441 3.519 3.960 0.001 0.000 0.288 51 G HA3 -0.441 3.519 3.960 0.001 0.000 0.288 51 G C 0.731 175.545 174.900 -0.143 0.000 1.247 51 G CA 0.668 45.730 45.100 -0.064 0.000 0.972 51 G HN 0.778 nan 8.290 nan 0.000 0.557 52 S N -0.545 115.166 115.700 0.018 0.000 2.399 52 S HA -0.089 4.381 4.470 0.001 0.000 0.231 52 S C 2.616 177.324 174.600 0.181 0.000 1.022 52 S CA 2.194 60.497 58.200 0.172 0.000 0.983 52 S CB -0.525 62.842 63.200 0.277 0.000 0.803 52 S HN 1.005 nan 8.310 nan 0.000 0.480 53 S N 1.067 116.819 115.700 0.087 0.000 2.400 53 S HA -0.124 4.347 4.470 0.001 0.000 0.232 53 S C 1.535 176.152 174.600 0.027 0.000 1.025 53 S CA 1.359 59.594 58.200 0.059 0.000 0.993 53 S CB -0.552 62.664 63.200 0.026 0.000 0.808 53 S HN 0.606 nan 8.310 nan 0.000 0.478 54 D N 0.457 120.819 120.400 -0.063 0.000 2.224 54 D HA -0.080 4.561 4.640 0.001 0.000 0.205 54 D C 1.701 178.003 176.300 0.004 0.000 0.965 54 D CA 0.825 54.781 54.000 -0.074 0.000 0.852 54 D CB -0.108 40.607 40.800 -0.141 0.000 0.947 54 D HN 0.429 nan 8.370 nan 0.000 0.494 55 H N -0.473 118.717 119.070 0.199 0.000 2.389 55 H HA -0.017 4.539 4.556 0.001 0.000 0.299 55 H C 2.352 177.887 175.328 0.345 0.000 1.081 55 H CA 0.634 56.845 56.048 0.272 0.000 1.345 55 H CB -0.496 29.442 29.762 0.293 0.000 1.393 55 H HN 0.071 nan 8.280 nan 0.000 0.520 56 V N 0.431 120.559 119.914 0.358 0.000 2.287 56 V HA -0.279 3.841 4.120 0.001 0.000 0.248 56 V C 2.835 178.996 176.094 0.111 0.000 1.053 56 V CA 1.714 64.056 62.300 0.071 0.000 1.027 56 V CB -0.830 30.911 31.823 -0.137 0.000 0.646 56 V HN 0.460 nan 8.190 nan 0.000 0.447 57 C N -0.268 119.095 119.300 0.104 0.000 2.413 57 C HA -0.170 4.290 4.460 0.001 0.000 0.277 57 C C 2.986 178.066 174.990 0.149 0.000 1.265 57 C CA 1.695 60.769 59.018 0.095 0.000 1.752 57 C CB -1.339 26.440 27.740 0.065 0.000 1.998 57 C HN 0.650 nan 8.230 nan 0.000 0.489 58 T N -0.190 114.488 114.554 0.207 0.000 2.708 58 T HA -0.202 4.148 4.350 0.001 0.000 0.266 58 T C 1.663 176.589 174.700 0.377 0.000 1.037 58 T CA 1.735 63.987 62.100 0.254 0.000 1.146 58 T CB -0.497 68.543 68.868 0.287 0.000 0.865 58 T HN 0.547 nan 8.240 nan 0.000 0.435 59 Y N 1.977 122.406 120.300 0.214 0.000 2.081 59 Y HA -0.098 4.453 4.550 0.001 0.000 0.280 59 Y C 2.074 178.068 175.900 0.158 0.000 1.163 59 Y CA 0.853 59.065 58.100 0.188 0.000 1.135 59 Y CB -0.855 37.676 38.460 0.120 0.000 0.970 59 Y HN 0.173 nan 8.280 nan 0.000 0.498 60 L N -1.152 120.222 121.223 0.252 0.000 2.201 60 L HA -0.202 4.138 4.340 0.001 0.000 0.212 60 L C 2.390 179.337 176.870 0.127 0.000 1.105 60 L CA 1.230 56.142 54.840 0.119 0.000 0.775 60 L CB -0.647 41.430 42.059 0.029 0.000 0.913 60 L HN 0.094 nan 8.230 nan 0.000 0.440 61 S N -1.023 114.752 115.700 0.127 0.000 2.355 61 S HA -0.160 4.310 4.470 0.001 0.000 0.222 61 S C 1.896 176.492 174.600 -0.007 0.000 1.031 61 S CA 1.078 59.292 58.200 0.023 0.000 0.993 61 S CB -0.361 62.812 63.200 -0.046 0.000 0.859 61 S HN 0.301 nan 8.310 nan 0.000 0.453 62 Y N 1.956 122.314 120.300 0.096 0.000 2.128 62 Y HA -0.175 4.376 4.550 0.001 0.000 0.284 62 Y C 2.723 178.671 175.900 0.080 0.000 1.154 62 Y CA 0.925 59.073 58.100 0.081 0.000 1.149 62 Y CB -0.847 37.661 38.460 0.081 0.000 0.976 62 Y HN 0.267 nan 8.280 nan 0.000 0.505 63 A N -0.053 122.929 122.820 0.271 0.000 1.877 63 A HA -0.171 4.149 4.320 0.001 0.000 0.216 63 A C 2.448 180.070 177.584 0.064 0.000 1.186 63 A CA 2.008 54.149 52.037 0.173 0.000 0.620 63 A CB -1.336 17.753 19.000 0.150 0.000 0.822 63 A HN 0.421 nan 8.150 nan 0.000 0.443 64 A N -0.313 122.524 122.820 0.028 0.000 1.902 64 A HA -0.177 4.143 4.320 0.001 0.000 0.217 64 A C 1.937 179.476 177.584 -0.076 0.000 1.181 64 A CA 1.722 53.722 52.037 -0.062 0.000 0.623 64 A CB -0.550 18.425 19.000 -0.042 0.000 0.818 64 A HN 0.644 nan 8.150 nan 0.000 0.443 65 E N -0.223 119.960 120.200 -0.028 0.000 2.047 65 E HA -0.123 4.227 4.350 0.001 0.000 0.191 65 E C 1.953 178.549 176.600 -0.007 0.000 0.987 65 E CA 1.202 57.584 56.400 -0.029 0.000 0.799 65 E CB -0.269 29.407 29.700 -0.040 0.000 0.752 65 E HN 0.621 nan 8.360 nan 0.000 0.449 66 L N 0.475 121.722 121.223 0.040 0.000 2.156 66 L HA -0.135 4.206 4.340 0.001 0.000 0.208 66 L C 2.350 179.232 176.870 0.020 0.000 1.095 66 L CA 0.702 55.574 54.840 0.052 0.000 0.770 66 L CB -0.172 41.950 42.059 0.105 0.000 0.914 66 L HN 0.161 nan 8.230 nan 0.000 0.439 67 L N -1.016 120.201 121.223 -0.009 0.000 2.168 67 L HA -0.057 4.284 4.340 0.001 0.000 0.203 67 L C 1.912 178.711 176.870 -0.118 0.000 1.078 67 L CA 0.917 55.728 54.840 -0.048 0.000 0.780 67 L CB 0.094 42.110 42.059 -0.072 0.000 0.939 67 L HN 0.234 nan 8.230 nan 0.000 0.451 68 L N -1.604 119.508 121.223 -0.185 0.000 2.731 68 L HA 0.329 4.670 4.340 0.001 0.000 0.240 68 L C 1.326 178.091 176.870 -0.175 0.000 1.120 68 L CA 0.462 55.140 54.840 -0.269 0.000 0.913 68 L CB 0.426 42.157 42.059 -0.546 0.000 1.213 68 L HN 0.337 nan 8.230 nan 0.000 0.515 69 G N 1.123 109.857 108.800 -0.110 0.000 2.155 69 G HA2 -0.285 3.675 3.960 0.001 0.000 0.257 69 G HA3 -0.285 3.675 3.960 0.001 0.000 0.257 69 G C 0.200 175.067 174.900 -0.055 0.000 0.983 69 G CA 0.009 45.070 45.100 -0.064 0.000 0.676 69 G HN 0.218 nan 8.290 nan 0.000 0.528 70 L N 2.158 123.332 121.223 -0.083 0.000 2.281 70 L HA 0.374 4.714 4.340 0.001 0.000 0.285 70 L C -1.493 175.382 176.870 0.010 0.000 1.074 70 L CA -2.082 52.740 54.840 -0.030 0.000 0.817 70 L CB 1.050 43.068 42.059 -0.068 0.000 1.168 70 L HN -0.038 nan 8.230 nan 0.000 0.434 71 P HA 0.109 nan 4.420 nan 0.000 0.271 71 P C -0.857 176.497 177.300 0.090 0.000 1.216 71 P CA -0.197 62.924 63.100 0.036 0.000 0.776 71 P CB 1.386 33.095 31.700 0.015 0.000 0.881 72 V N 2.231 122.170 119.914 0.041 0.000 2.444 72 V HA 0.578 4.698 4.120 0.001 0.000 0.294 72 V C 0.302 176.424 176.094 0.047 0.000 1.022 72 V CA -0.844 61.498 62.300 0.070 0.000 0.850 72 V CB 1.310 33.150 31.823 0.028 0.000 0.992 72 V HN 0.718 nan 8.190 nan 0.000 0.426 73 A N 3.223 126.100 122.820 0.096 0.000 2.276 73 A HA 0.707 5.028 4.320 0.001 0.000 0.316 73 A C 0.200 177.823 177.584 0.065 0.000 1.229 73 A CA -0.368 51.703 52.037 0.057 0.000 0.851 73 A CB 1.258 20.291 19.000 0.055 0.000 1.165 73 A HN 0.797 nan 8.150 nan 0.000 0.513 74 S N 3.029 118.752 115.700 0.039 0.000 2.416 74 S HA 0.468 4.939 4.470 0.001 0.000 0.287 74 S C -0.325 174.300 174.600 0.042 0.000 1.139 74 S CA -0.470 57.755 58.200 0.042 0.000 1.058 74 S CB -0.609 62.611 63.200 0.034 0.000 0.967 74 S HN 0.528 nan 8.310 nan 0.000 0.495 75 L N 5.102 126.356 121.223 0.051 0.000 2.281 75 L HA 0.423 4.764 4.340 0.001 0.000 0.285 75 L C 1.258 178.156 176.870 0.047 0.000 1.074 75 L CA -0.791 54.079 54.840 0.050 0.000 0.817 75 L CB 0.698 42.794 42.059 0.061 0.000 1.168 75 L HN 0.754 nan 8.230 nan 0.000 0.434 76 G N 3.771 112.599 108.800 0.047 0.000 2.335 76 G HA2 0.171 4.131 3.960 0.001 0.000 0.268 76 G HA3 0.171 4.131 3.960 0.001 0.000 0.268 76 G C -1.690 173.249 174.900 0.065 0.000 1.228 76 G CA -0.825 44.307 45.100 0.054 0.000 0.968 76 G HN 0.506 nan 8.290 nan 0.000 0.459 77 P HA -0.162 nan 4.420 nan 0.000 0.221 77 P C 2.177 179.515 177.300 0.063 0.000 1.145 77 P CA 1.536 64.666 63.100 0.050 0.000 0.795 77 P CB 0.233 31.953 31.700 0.033 0.000 0.775 78 S N -1.280 114.468 115.700 0.080 0.000 2.419 78 S HA -0.139 4.332 4.470 0.001 0.000 0.235 78 S C 1.938 176.661 174.600 0.205 0.000 1.019 78 S CA 1.236 59.493 58.200 0.094 0.000 0.982 78 S CB -1.772 61.493 63.200 0.108 0.000 0.789 78 S HN -0.017 nan 8.310 nan 0.000 0.490 79 V N 2.094 122.141 119.914 0.222 0.000 2.380 79 V HA -0.200 3.920 4.120 0.001 0.000 0.251 79 V C 2.999 179.204 176.094 0.185 0.000 1.063 79 V CA 1.897 64.339 62.300 0.238 0.000 1.055 79 V CB -1.441 30.447 31.823 0.107 0.000 0.657 79 V HN 0.732 nan 8.190 nan 0.000 0.455 80 A N 0.145 123.033 122.820 0.113 0.000 1.871 80 A HA -0.074 4.247 4.320 0.001 0.000 0.211 80 A C 2.475 180.087 177.584 0.047 0.000 1.207 80 A CA 1.397 53.479 52.037 0.074 0.000 0.620 80 A CB -0.643 18.387 19.000 0.050 0.000 0.860 80 A HN 0.617 nan 8.150 nan 0.000 0.450 81 S N -0.800 114.915 115.700 0.026 0.000 2.428 81 S HA -0.018 4.453 4.470 0.001 0.000 0.230 81 S C 1.535 176.101 174.600 -0.057 0.000 1.014 81 S CA 1.422 59.616 58.200 -0.010 0.000 0.957 81 S CB -0.168 63.026 63.200 -0.010 0.000 0.784 81 S HN 0.193 nan 8.310 nan 0.000 0.499 82 V N -0.480 119.367 119.914 -0.110 0.000 2.743 82 V HA 0.211 4.331 4.120 0.001 0.000 0.237 82 V C 1.688 177.591 176.094 -0.320 0.000 1.113 82 V CA 0.685 62.809 62.300 -0.294 0.000 1.141 82 V CB -0.642 30.847 31.823 -0.556 0.000 0.873 82 V HN 0.472 nan 8.190 nan 0.000 0.486 83 Y N -0.261 120.043 120.300 0.008 0.000 2.500 83 Y HA 0.234 4.784 4.550 0.001 0.000 0.270 83 Y C 1.192 177.097 175.900 0.008 0.000 1.134 83 Y CA -0.022 58.083 58.100 0.008 0.000 1.293 83 Y CB -0.096 38.369 38.460 0.008 0.000 1.063 83 Y HN 0.300 nan 8.280 nan 0.000 0.534 84 D N 0.871 121.349 120.400 0.130 0.000 2.692 84 D HA -0.195 4.445 4.640 0.001 0.000 0.233 84 D C 0.143 176.497 176.300 0.090 0.000 1.172 84 D CA 0.502 54.552 54.000 0.085 0.000 0.636 84 D CB -0.844 39.986 40.800 0.051 0.000 1.028 84 D HN 0.352 nan 8.370 nan 0.000 0.419 85 A N 1.161 124.047 122.820 0.110 0.000 2.386 85 A HA 0.495 4.816 4.320 0.001 0.000 0.248 85 A C 0.650 178.263 177.584 0.048 0.000 1.082 85 A CA -0.106 51.973 52.037 0.070 0.000 0.789 85 A CB 0.629 19.657 19.000 0.046 0.000 1.025 85 A HN 0.247 nan 8.150 nan 0.000 0.490 86 R N 1.661 122.181 120.500 0.034 0.000 2.207 86 R HA 0.421 4.761 4.340 0.001 0.000 0.334 86 R C -0.998 175.319 176.300 0.030 0.000 1.013 86 R CA -0.080 56.039 56.100 0.031 0.000 0.858 86 R CB 0.528 30.844 30.300 0.026 0.000 1.094 86 R HN 0.649 nan 8.270 nan 0.000 0.457 87 L N 2.778 124.024 121.223 0.039 0.000 2.344 87 L HA 0.521 4.862 4.340 0.001 0.000 0.272 87 L C 0.801 177.708 176.870 0.061 0.000 1.035 87 L CA -0.961 53.907 54.840 0.047 0.000 0.807 87 L CB 1.434 43.531 42.059 0.062 0.000 1.237 87 L HN 0.315 nan 8.230 nan 0.000 0.442 88 R N 2.835 123.377 120.500 0.070 0.000 2.419 88 R HA 0.274 4.614 4.340 0.001 0.000 0.305 88 R C -0.170 176.239 176.300 0.182 0.000 1.242 88 R CA -0.045 56.112 56.100 0.095 0.000 1.105 88 R CB 0.105 30.450 30.300 0.074 0.000 1.116 88 R HN 0.546 nan 8.270 nan 0.000 0.523 89 L N 1.520 122.838 121.223 0.158 0.000 3.066 89 L HA 0.138 4.478 4.340 0.001 0.000 0.265 89 L C 0.665 177.568 176.870 0.055 0.000 1.232 89 L CA -0.153 54.799 54.840 0.186 0.000 1.031 89 L CB 0.519 42.649 42.059 0.118 0.000 1.379 89 L HN 0.380 nan 8.230 nan 0.000 0.563 90 D N 1.561 122.007 120.400 0.075 0.000 2.178 90 D HA -0.151 4.490 4.640 0.001 0.000 0.201 90 D C 2.095 178.385 176.300 -0.016 0.000 0.980 90 D CA 1.218 55.234 54.000 0.026 0.000 0.842 90 D CB 0.266 41.093 40.800 0.044 0.000 0.948 90 D HN 0.374 nan 8.370 nan 0.000 0.472 91 R N -0.050 120.444 120.500 -0.009 0.000 2.586 91 R HA 0.664 5.004 4.340 0.001 0.000 0.306 91 R C 0.449 176.518 176.300 -0.385 0.000 1.079 91 R CA 0.449 56.501 56.100 -0.079 0.000 1.083 91 R CB -0.449 29.900 30.300 0.082 0.000 1.306 91 R HN 0.180 nan 8.270 nan 0.000 0.567 92 A N 0.160 122.670 122.820 -0.518 0.000 2.355 92 A HA 0.769 5.089 4.320 0.001 0.000 0.324 92 A C -0.738 176.640 177.584 -0.343 0.000 1.117 92 A CA -0.723 50.848 52.037 -0.777 0.000 0.785 92 A CB 1.221 19.585 19.000 -1.059 0.000 1.254 92 A HN 0.562 nan 8.150 nan 0.000 0.453 93 L N 1.975 123.044 121.223 -0.256 0.000 2.276 93 L HA 0.565 4.905 4.340 0.001 0.000 0.286 93 L C -0.327 176.493 176.870 -0.083 0.000 1.061 93 L CA -0.353 54.417 54.840 -0.116 0.000 0.807 93 L CB 0.786 42.836 42.059 -0.016 0.000 1.177 93 L HN 0.705 nan 8.230 nan 0.000 0.429 94 C N 7.044 126.314 119.300 -0.051 0.000 2.251 94 C HA 0.601 5.062 4.460 0.001 0.000 0.323 94 C C -0.432 174.561 174.990 0.005 0.000 1.241 94 C CA -0.869 58.144 59.018 -0.009 0.000 1.601 94 C CB -0.334 27.404 27.740 -0.003 0.000 2.251 94 C HN 0.816 nan 8.230 nan 0.000 0.488 95 L N 6.744 127.980 121.223 0.022 0.000 2.280 95 L HA 0.722 5.062 4.340 0.001 0.000 0.287 95 L C 0.233 177.116 176.870 0.021 0.000 1.023 95 L CA 0.162 55.015 54.840 0.022 0.000 0.819 95 L CB 1.079 43.160 42.059 0.037 0.000 1.212 95 L HN 0.834 nan 8.230 nan 0.000 0.420 96 A N 5.148 127.976 122.820 0.012 0.000 2.304 96 A HA 0.778 5.098 4.320 0.001 0.000 0.323 96 A C -1.113 176.473 177.584 0.004 0.000 1.195 96 A CA -0.518 51.526 52.037 0.010 0.000 0.826 96 A CB 1.122 20.126 19.000 0.008 0.000 1.184 96 A HN 0.471 nan 8.150 nan 0.000 0.496 97 V N 1.965 121.881 119.914 0.004 0.000 2.444 97 V HA 0.756 4.876 4.120 0.001 0.000 0.294 97 V C -0.021 176.073 176.094 0.001 0.000 1.022 97 V CA -0.264 62.034 62.300 -0.003 0.000 0.850 97 V CB 1.338 33.156 31.823 -0.007 0.000 0.992 97 V HN 0.985 nan 8.190 nan 0.000 0.426 98 S N 2.908 118.607 115.700 -0.002 0.000 2.584 98 S HA 0.261 4.731 4.470 0.001 0.000 0.280 98 S C 0.282 174.882 174.600 -0.001 0.000 1.162 98 S CA -0.405 57.796 58.200 0.002 0.000 0.951 98 S CB 2.069 65.269 63.200 0.000 0.000 1.108 98 S HN 0.735 nan 8.310 nan 0.000 0.464 99 Q N 2.826 122.631 119.800 0.007 0.000 1.993 99 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 99 Q C 1.778 177.775 176.000 -0.005 0.000 0.984 99 Q CA 2.775 58.580 55.803 0.004 0.000 0.837 99 Q CB -0.497 28.251 28.738 0.017 0.000 0.902 99 Q HN 0.856 nan 8.270 nan 0.000 0.423 100 S N -1.765 113.934 115.700 -0.003 0.000 2.486 100 S HA 0.163 4.634 4.470 0.001 0.000 0.220 100 S C 1.358 175.952 174.600 -0.011 0.000 1.011 100 S CA 0.881 59.077 58.200 -0.008 0.000 0.921 100 S CB 0.151 63.349 63.200 -0.004 0.000 0.785 100 S HN 0.636 nan 8.310 nan 0.000 0.517 101 G N 1.679 110.474 108.800 -0.008 0.000 2.225 101 G HA2 -0.291 3.670 3.960 0.001 0.000 0.267 101 G HA3 -0.291 3.670 3.960 0.001 0.000 0.267 101 G C 0.616 175.511 174.900 -0.008 0.000 1.024 101 G CA 0.783 45.878 45.100 -0.009 0.000 0.784 101 G HN 0.578 nan 8.290 nan 0.000 0.507 102 K N -0.281 120.115 120.400 -0.006 0.000 2.335 102 K HA 0.209 4.530 4.320 0.001 0.000 0.195 102 K C 1.649 178.247 176.600 -0.004 0.000 1.058 102 K CA 0.521 56.805 56.287 -0.006 0.000 0.988 102 K CB 0.370 32.867 32.500 -0.005 0.000 0.880 102 K HN 0.316 nan 8.250 nan 0.000 0.513 103 S N 2.647 118.346 115.700 -0.001 0.000 2.811 103 S HA 0.009 4.479 4.470 0.001 0.000 0.325 103 S C -1.898 172.702 174.600 -0.000 0.000 1.224 103 S CA -1.113 57.087 58.200 0.000 0.000 1.125 103 S CB 0.479 63.681 63.200 0.003 0.000 0.867 103 S HN -0.048 nan 8.310 nan 0.000 0.512 104 P HA -0.095 nan 4.420 nan 0.000 0.216 104 P C 0.854 178.154 177.300 -0.000 0.000 1.150 104 P CA 1.040 64.138 63.100 -0.003 0.000 0.843 104 P CB 0.115 31.812 31.700 -0.005 0.000 0.787 105 D N -1.095 119.306 120.400 0.001 0.000 2.117 105 D HA -0.114 4.527 4.640 0.001 0.000 0.198 105 D C 1.912 178.218 176.300 0.010 0.000 0.982 105 D CA 0.953 54.956 54.000 0.006 0.000 0.828 105 D CB -0.573 40.231 40.800 0.007 0.000 0.967 105 D HN 0.056 nan 8.370 nan 0.000 0.464 106 I N 0.684 121.259 120.570 0.008 0.000 2.252 106 I HA -0.160 4.010 4.170 0.001 0.000 0.245 106 I C 2.483 178.604 176.117 0.008 0.000 1.102 106 I CA 0.619 61.925 61.300 0.009 0.000 1.385 106 I CB -1.113 36.891 38.000 0.007 0.000 1.064 106 I HN -0.078 nan 8.210 nan 0.000 0.414 107 V N 1.336 121.252 119.914 0.003 0.000 2.343 107 V HA -0.147 3.974 4.120 0.001 0.000 0.247 107 V C 1.778 177.874 176.094 0.003 0.000 1.051 107 V CA 1.166 63.467 62.300 0.001 0.000 1.036 107 V CB -1.097 30.724 31.823 -0.003 0.000 0.654 107 V HN 0.414 nan 8.190 nan 0.000 0.451 111 R N 1.672 122.175 120.500 0.005 0.000 2.080 111 R HA -0.078 4.262 4.340 0.001 0.000 0.236 111 R C 1.768 178.072 176.300 0.007 0.000 1.137 111 R CA 2.129 58.229 56.100 0.001 0.000 0.943 111 R CB -0.219 30.081 30.300 0.001 0.000 0.846 111 R HN 0.209 nan 8.270 nan 0.000 0.431 112 N N 0.444 119.153 118.700 0.015 0.000 2.166 112 N HA -0.130 4.610 4.740 0.001 0.000 0.186 112 N C 1.543 177.067 175.510 0.024 0.000 1.019 112 N CA 1.549 54.611 53.050 0.021 0.000 0.856 112 N CB -0.393 38.112 38.487 0.031 0.000 0.993 112 N HN 0.339 nan 8.380 nan 0.000 0.426 113 A N 0.279 123.114 122.820 0.025 0.000 1.908 113 A HA -0.029 4.291 4.320 0.001 0.000 0.218 113 A C 2.367 179.958 177.584 0.012 0.000 1.181 113 A CA 1.949 54.002 52.037 0.027 0.000 0.627 113 A CB -1.262 17.754 19.000 0.027 0.000 0.818 113 A HN 0.360 nan 8.150 nan 0.000 0.445 114 G N -0.642 108.160 108.800 0.003 0.000 2.421 114 G HA2 -0.276 3.685 3.960 0.001 0.000 0.216 114 G HA3 -0.276 3.685 3.960 0.001 0.000 0.216 114 G C 1.722 176.620 174.900 -0.003 0.000 1.171 114 G CA 1.044 46.140 45.100 -0.007 0.000 0.775 114 G HN 0.573 nan 8.290 nan 0.000 0.543 115 R N 0.415 120.916 120.500 0.002 0.000 2.117 115 R HA -0.115 4.226 4.340 0.001 0.000 0.243 115 R C 0.958 177.265 176.300 0.010 0.000 1.143 115 R CA 1.799 57.902 56.100 0.005 0.000 0.968 115 R CB -0.205 30.100 30.300 0.009 0.000 0.863 115 R HN 0.187 nan 8.270 nan 0.000 0.444 116 D N -1.658 118.752 120.400 0.017 0.000 2.325 116 D HA 0.161 4.802 4.640 0.001 0.000 0.225 116 D C 0.747 177.063 176.300 0.026 0.000 1.096 116 D CA 0.892 54.907 54.000 0.026 0.000 0.844 116 D CB 1.017 41.840 40.800 0.039 0.000 0.925 116 D HN 0.555 nan 8.370 nan 0.000 0.513 117 G N -0.024 108.782 108.800 0.010 0.000 2.192 117 G HA2 -0.128 3.833 3.960 0.001 0.000 0.193 117 G HA3 -0.128 3.833 3.960 0.001 0.000 0.193 117 G C 0.558 175.444 174.900 -0.023 0.000 0.999 117 G CA -0.070 45.030 45.100 -0.000 0.000 0.659 117 G HN 0.549 nan 8.290 nan 0.000 0.503 118 A N 0.116 122.920 122.820 -0.026 0.000 2.351 118 A HA 0.725 5.045 4.320 0.001 0.000 0.257 118 A C 0.257 177.811 177.584 -0.049 0.000 1.087 118 A CA 0.000 52.002 52.037 -0.059 0.000 0.798 118 A CB 0.813 19.784 19.000 -0.049 0.000 1.033 118 A HN 1.420 nan 8.150 nan 0.000 0.488 119 L N 2.542 123.726 121.223 -0.065 0.000 2.283 119 L HA 0.399 4.739 4.340 0.001 0.000 0.287 119 L C -0.545 176.310 176.870 -0.025 0.000 1.073 119 L CA -0.134 54.683 54.840 -0.039 0.000 0.822 119 L CB -0.049 41.977 42.059 -0.055 0.000 1.186 119 L HN 0.598 nan 8.230 nan 0.000 0.436 120 C N 5.016 124.312 119.300 -0.006 0.000 2.285 120 C HA 0.646 5.107 4.460 0.001 0.000 0.335 120 C C 0.080 175.086 174.990 0.026 0.000 1.267 120 C CA -0.883 58.135 59.018 -0.001 0.000 1.762 120 C CB 0.383 28.117 27.740 -0.010 0.000 2.365 120 C HN 0.598 nan 8.230 nan 0.000 0.527 121 V N 3.420 123.347 119.914 0.021 0.000 2.531 121 V HA 0.738 4.858 4.120 0.001 0.000 0.301 121 V C 0.227 176.330 176.094 0.015 0.000 1.034 121 V CA -0.298 62.023 62.300 0.035 0.000 0.865 121 V CB 1.607 33.430 31.823 -0.001 0.000 0.995 121 V HN 1.012 nan 8.190 nan 0.000 0.424 122 A N 5.951 128.780 122.820 0.015 0.000 2.304 122 A HA 0.879 5.199 4.320 0.001 0.000 0.323 122 A C -0.757 176.825 177.584 -0.003 0.000 1.195 122 A CA -0.529 51.510 52.037 0.002 0.000 0.826 122 A CB 0.724 19.722 19.000 -0.004 0.000 1.184 122 A HN 0.818 nan 8.150 nan 0.000 0.496 123 L N 2.477 123.694 121.223 -0.010 0.000 2.276 123 L HA 0.620 4.960 4.340 0.001 0.000 0.286 123 L C 0.234 177.092 176.870 -0.021 0.000 1.024 123 L CA -0.190 54.639 54.840 -0.017 0.000 0.826 123 L CB 1.367 43.411 42.059 -0.025 0.000 1.211 123 L HN 0.794 nan 8.230 nan 0.000 0.422 124 T N 0.315 114.852 114.554 -0.028 0.000 2.843 124 T HA 0.232 4.582 4.350 0.001 0.000 0.302 124 T C 0.034 174.704 174.700 -0.050 0.000 1.232 124 T CA -0.438 61.643 62.100 -0.031 0.000 1.009 124 T CB 1.919 70.770 68.868 -0.028 0.000 1.254 124 T HN 0.507 nan 8.240 nan 0.000 0.504 125 N N 1.417 120.091 118.700 -0.044 0.000 2.270 125 N HA 0.190 4.931 4.740 0.001 0.000 0.198 125 N C -0.861 174.608 175.510 -0.069 0.000 1.117 125 N CA 0.003 53.017 53.050 -0.061 0.000 0.845 125 N CB 0.345 38.812 38.487 -0.034 0.000 0.980 125 N HN 0.536 nan 8.380 nan 0.000 0.486 126 D N -0.566 119.799 120.400 -0.058 0.000 2.358 126 D HA 0.319 4.960 4.640 0.001 0.000 0.253 126 D C 0.117 176.386 176.300 -0.051 0.000 1.288 126 D CA -0.464 53.504 54.000 -0.053 0.000 0.950 126 D CB 1.084 41.863 40.800 -0.036 0.000 1.197 126 D HN 0.059 nan 8.370 nan 0.000 0.550 127 A N 2.623 125.405 122.820 -0.063 0.000 2.209 127 A HA 0.278 4.599 4.320 0.001 0.000 0.212 127 A C 1.512 179.073 177.584 -0.038 0.000 1.158 127 A CA 1.124 53.130 52.037 -0.052 0.000 0.742 127 A CB 0.075 19.039 19.000 -0.060 0.000 0.790 127 A HN 0.504 nan 8.150 nan 0.000 0.472 128 A N 0.089 122.888 122.820 -0.036 0.000 2.465 128 A HA 0.461 4.781 4.320 0.001 0.000 0.255 128 A C 1.096 178.665 177.584 -0.025 0.000 1.274 128 A CA 0.485 52.505 52.037 -0.029 0.000 0.920 128 A CB -0.501 18.483 19.000 -0.027 0.000 1.033 128 A HN 0.603 nan 8.150 nan 0.000 0.516 129 S N -0.327 115.358 115.700 -0.026 0.000 2.614 129 S HA 0.348 4.819 4.470 0.001 0.000 0.265 129 S C -1.624 172.964 174.600 -0.019 0.000 1.303 129 S CA -0.749 57.438 58.200 -0.021 0.000 1.000 129 S CB 0.608 63.795 63.200 -0.021 0.000 0.935 129 S HN 0.047 nan 8.310 nan 0.000 0.551 130 P HA -0.124 nan 4.420 nan 0.000 0.216 130 P C 1.659 178.950 177.300 -0.015 0.000 1.153 130 P CA 0.576 63.667 63.100 -0.015 0.000 0.858 130 P CB -0.077 31.616 31.700 -0.012 0.000 0.789 131 L N -0.206 121.009 121.223 -0.014 0.000 2.012 131 L HA -0.147 4.194 4.340 0.001 0.000 0.210 131 L C 2.246 179.106 176.870 -0.017 0.000 1.073 131 L CA 2.198 57.030 54.840 -0.013 0.000 0.748 131 L CB -1.590 40.463 42.059 -0.010 0.000 0.891 131 L HN -0.101 nan 8.230 nan 0.000 0.431 132 A N -0.605 122.203 122.820 -0.020 0.000 1.940 132 A HA -0.104 4.216 4.320 0.001 0.000 0.219 132 A C 2.322 179.888 177.584 -0.030 0.000 1.176 132 A CA 1.516 53.538 52.037 -0.025 0.000 0.631 132 A CB -1.589 17.395 19.000 -0.027 0.000 0.814 132 A HN 0.542 nan 8.150 nan 0.000 0.446 133 G N -0.579 108.205 108.800 -0.027 0.000 2.498 133 G HA2 -0.015 3.945 3.960 0.001 0.000 0.219 133 G HA3 -0.015 3.945 3.960 0.001 0.000 0.219 133 G C 1.193 176.075 174.900 -0.031 0.000 1.119 133 G CA 1.502 46.584 45.100 -0.029 0.000 0.766 133 G HN 1.171 nan 8.290 nan 0.000 0.552 134 V N -2.486 117.412 119.914 -0.027 0.000 3.319 134 V HA 0.474 4.595 4.120 0.001 0.000 0.317 134 V C 0.335 176.411 176.094 -0.030 0.000 1.411 134 V CA -0.387 61.898 62.300 -0.026 0.000 1.112 134 V CB 0.186 31.999 31.823 -0.016 0.000 1.031 134 V HN 0.035 nan 8.190 nan 0.000 0.448 135 S N 0.637 116.314 115.700 -0.038 0.000 2.501 135 S HA 0.809 5.280 4.470 0.001 0.000 0.301 135 S C 1.230 175.779 174.600 -0.086 0.000 1.096 135 S CA 0.113 58.288 58.200 -0.042 0.000 1.063 135 S CB 1.845 65.032 63.200 -0.022 0.000 1.042 135 S HN 0.586 nan 8.310 nan 0.000 0.494 136 A N 1.775 124.527 122.820 -0.113 0.000 1.929 136 A HA 0.041 4.362 4.320 0.001 0.000 0.216 136 A C 0.569 177.843 177.584 -0.516 0.000 1.176 136 A CA 1.076 52.949 52.037 -0.274 0.000 0.628 136 A CB -0.221 18.642 19.000 -0.228 0.000 0.816 136 A HN 0.822 nan 8.150 nan 0.000 0.444 137 H N -1.551 117.490 119.070 -0.049 0.000 2.806 137 H HA 0.451 5.008 4.556 0.001 0.000 0.367 137 H C -1.305 173.998 175.328 -0.042 0.000 1.136 137 H CA -0.349 55.670 56.048 -0.049 0.000 1.178 137 H CB 1.695 31.420 29.762 -0.063 0.000 1.718 137 H HN 0.060 nan 8.280 nan 0.000 0.540 138 T N 3.576 118.175 114.554 0.075 0.000 2.841 138 T HA 0.434 4.784 4.350 0.001 0.000 0.285 138 T C 0.441 175.157 174.700 0.027 0.000 0.991 138 T CA -0.573 61.544 62.100 0.028 0.000 0.966 138 T CB 0.999 69.865 68.868 -0.003 0.000 0.962 138 T HN 0.337 nan 8.240 nan 0.000 0.438 139 I N 3.015 123.592 120.570 0.012 0.000 2.354 139 I HA 0.229 4.399 4.170 0.001 0.000 0.286 139 I C 0.020 176.128 176.117 -0.015 0.000 1.007 139 I CA -0.774 60.532 61.300 0.010 0.000 1.167 139 I CB 1.104 39.109 38.000 0.009 0.000 1.320 139 I HN 0.512 nan 8.210 nan 0.000 0.458 140 D N 6.818 127.191 120.400 -0.045 0.000 2.383 140 D HA 0.075 4.716 4.640 0.001 0.000 0.252 140 D C 1.104 177.338 176.300 -0.110 0.000 1.166 140 D CA -0.034 53.866 54.000 -0.166 0.000 0.879 140 D CB 1.203 41.780 40.800 -0.372 0.000 1.164 140 D HN 0.583 nan 8.370 nan 0.000 0.462 141 I N 0.804 121.324 120.570 -0.084 0.000 3.428 141 I HA 0.006 4.176 4.170 0.001 0.000 0.286 141 I C 0.199 176.382 176.117 0.110 0.000 1.287 141 I CA 0.065 61.379 61.300 0.023 0.000 1.396 141 I CB -0.213 37.788 38.000 0.002 0.000 1.062 141 I HN 0.403 nan 8.210 nan 0.000 0.471 142 H N 0.402 119.479 119.070 0.012 0.000 2.770 142 H HA -0.175 4.381 4.556 0.001 0.000 0.309 142 H C 1.526 176.866 175.328 0.020 0.000 1.206 142 H CA 0.581 56.640 56.048 0.017 0.000 1.147 142 H CB -1.178 28.608 29.762 0.040 0.000 1.422 142 H HN 0.708 nan 8.280 nan 0.000 0.420 143 A N 0.277 123.138 122.820 0.069 0.000 1.970 143 A HA 0.341 4.661 4.320 0.001 0.000 0.216 143 A C 1.825 179.438 177.584 0.049 0.000 1.170 143 A CA 1.764 53.837 52.037 0.059 0.000 0.645 143 A CB 0.089 19.111 19.000 0.037 0.000 0.816 143 A HN 1.390 nan 8.150 nan 0.000 0.447 144 G N -1.303 107.516 108.800 0.031 0.000 2.698 144 G HA2 -0.030 3.930 3.960 0.001 0.000 0.225 144 G HA3 -0.030 3.930 3.960 0.001 0.000 0.225 144 G C -3.066 171.839 174.900 0.008 0.000 1.345 144 G CA -0.371 44.741 45.100 0.020 0.000 0.871 144 G HN 0.460 nan 8.290 nan 0.000 0.540 145 P HA 0.380 nan 4.420 nan 0.000 0.277 145 P C -0.563 176.738 177.300 0.002 0.000 1.240 145 P CA -0.208 62.892 63.100 -0.001 0.000 0.798 145 P CB 0.806 32.503 31.700 -0.004 0.000 0.979 146 E N 0.986 121.186 120.200 0.000 0.000 1.996 146 E HA 0.239 4.589 4.350 0.001 0.000 0.280 146 E C 0.838 177.434 176.600 -0.007 0.000 1.092 146 E CA -0.293 56.106 56.400 -0.001 0.000 0.862 146 E CB 0.175 29.876 29.700 0.002 0.000 1.066 146 E HN 0.356 nan 8.360 nan 0.000 0.396 147 L N 1.971 123.188 121.223 -0.010 0.000 2.592 147 L HA 0.210 4.551 4.340 0.001 0.000 0.227 147 L C 0.930 177.790 176.870 -0.018 0.000 1.127 147 L CA 0.277 55.110 54.840 -0.013 0.000 0.884 147 L CB 0.261 42.312 42.059 -0.012 0.000 1.065 147 L HN 0.340 nan 8.230 nan 0.000 0.457 148 S N -1.962 113.724 115.700 -0.023 0.000 2.569 148 S HA 0.505 4.975 4.470 0.001 0.000 0.280 148 S C 1.114 175.697 174.600 -0.028 0.000 1.111 148 S CA 0.302 58.484 58.200 -0.030 0.000 0.887 148 S CB 1.830 65.002 63.200 -0.046 0.000 1.095 148 S HN 1.299 nan 8.310 nan 0.000 0.476 149 V N 2.523 122.423 119.914 -0.024 0.000 2.720 149 V HA 0.109 4.229 4.120 0.001 0.000 0.256 149 V C 2.248 178.328 176.094 -0.022 0.000 1.082 149 V CA 2.034 64.326 62.300 -0.014 0.000 1.101 149 V CB -1.589 30.229 31.823 -0.009 0.000 0.693 149 V HN 0.912 nan 8.190 nan 0.000 0.479 150 A N 0.897 123.685 122.820 -0.054 0.000 1.978 150 A HA 0.244 4.564 4.320 0.001 0.000 0.220 150 A C 2.053 179.556 177.584 -0.134 0.000 1.170 150 A CA 1.944 53.916 52.037 -0.107 0.000 0.636 150 A CB -1.102 17.790 19.000 -0.180 0.000 0.810 150 A HN 2.136 nan 8.150 nan 0.000 0.448 151 A N -1.359 121.409 122.820 -0.087 0.000 2.640 151 A HA -0.204 4.116 4.320 0.001 0.000 0.300 151 A C 1.485 179.042 177.584 -0.046 0.000 1.499 151 A CA 1.828 53.844 52.037 -0.036 0.000 0.759 151 A CB -2.580 16.433 19.000 0.022 0.000 1.048 151 A HN 1.522 nan 8.150 nan 0.000 0.450 152 T N -2.499 111.948 114.554 -0.180 0.000 2.857 152 T HA -0.054 4.297 4.350 0.001 0.000 0.266 152 T C 1.607 176.354 174.700 0.079 0.000 1.048 152 T CA 1.475 63.422 62.100 -0.255 0.000 1.139 152 T CB -0.169 68.357 68.868 -0.569 0.000 0.874 152 T HN 0.678 nan 8.240 nan 0.000 0.455 153 K N 0.723 121.154 120.400 0.052 0.000 2.097 153 K HA -0.030 4.290 4.320 0.001 0.000 0.205 153 K C 2.627 179.292 176.600 0.109 0.000 1.050 153 K CA 1.592 57.935 56.287 0.093 0.000 0.938 153 K CB -0.481 32.054 32.500 0.058 0.000 0.718 153 K HN 0.323 nan 8.250 nan 0.000 0.442 154 T N 1.305 115.918 114.554 0.098 0.000 2.652 154 T HA -0.182 4.169 4.350 0.001 0.000 0.267 154 T C 1.477 176.254 174.700 0.128 0.000 1.039 154 T CA 1.403 63.559 62.100 0.093 0.000 1.153 154 T CB -0.380 68.538 68.868 0.084 0.000 0.863 154 T HN 0.181 nan 8.240 nan 0.000 0.428 155 F N 1.676 121.687 119.950 0.102 0.000 2.069 155 F HA -0.160 4.368 4.527 0.001 0.000 0.298 155 F C 2.310 178.199 175.800 0.149 0.000 1.113 155 F CA 1.087 59.180 58.000 0.156 0.000 1.214 155 F CB -0.661 38.498 39.000 0.265 0.000 0.978 155 F HN -0.093 nan 8.300 nan 0.000 0.474 156 V N 0.308 120.389 119.914 0.278 0.000 2.295 156 V HA -0.327 3.794 4.120 0.001 0.000 0.246 156 V C 2.614 178.711 176.094 0.005 0.000 1.049 156 V CA 2.461 64.863 62.300 0.171 0.000 1.024 156 V CB -1.369 30.621 31.823 0.277 0.000 0.648 156 V HN 0.642 nan 8.190 nan 0.000 0.447 157 T N -2.740 111.832 114.554 0.030 0.000 2.821 157 T HA -0.166 4.184 4.350 0.001 0.000 0.267 157 T C 1.979 176.650 174.700 -0.048 0.000 1.046 157 T CA 1.696 63.802 62.100 0.009 0.000 1.139 157 T CB -0.442 68.456 68.868 0.049 0.000 0.871 157 T HN 0.377 nan 8.240 nan 0.000 0.454 158 S N 1.929 117.575 115.700 -0.089 0.000 2.356 158 S HA 0.075 4.546 4.470 0.001 0.000 0.223 158 S C 2.646 177.123 174.600 -0.204 0.000 1.032 158 S CA 1.096 59.219 58.200 -0.128 0.000 1.005 158 S CB -0.885 62.233 63.200 -0.136 0.000 0.867 158 S HN 0.781 nan 8.310 nan 0.000 0.449 159 A N 1.074 123.690 122.820 -0.340 0.000 1.898 159 A HA -0.032 4.288 4.320 0.001 0.000 0.216 159 A C 2.344 179.741 177.584 -0.311 0.000 1.181 159 A CA 1.456 53.229 52.037 -0.440 0.000 0.620 159 A CB -0.919 17.686 19.000 -0.658 0.000 0.819 159 A HN 0.335 nan 8.150 nan 0.000 0.442 160 V N 0.016 119.815 119.914 -0.191 0.000 2.332 160 V HA -0.279 3.841 4.120 0.001 0.000 0.248 160 V C 3.068 179.110 176.094 -0.086 0.000 1.055 160 V CA 1.982 64.215 62.300 -0.112 0.000 1.038 160 V CB -1.320 30.477 31.823 -0.043 0.000 0.651 160 V HN 0.619 nan 8.190 nan 0.000 0.450 161 A N 0.509 123.289 122.820 -0.068 0.000 1.908 161 A HA -0.143 4.177 4.320 0.001 0.000 0.218 161 A C 2.411 179.965 177.584 -0.050 0.000 1.181 161 A CA 2.150 54.164 52.037 -0.038 0.000 0.627 161 A CB -1.217 17.771 19.000 -0.020 0.000 0.818 161 A HN 0.545 nan 8.150 nan 0.000 0.445 162 G N -0.503 108.246 108.800 -0.086 0.000 2.402 162 G HA2 0.109 4.069 3.960 0.001 0.000 0.216 162 G HA3 0.109 4.069 3.960 0.001 0.000 0.216 162 G C 0.918 175.779 174.900 -0.064 0.000 1.162 162 G CA 0.538 45.595 45.100 -0.071 0.000 0.777 162 G HN 0.428 nan 8.290 nan 0.000 0.539 166 L N 0.747 122.054 121.223 0.141 0.000 2.083 166 L HA -0.058 4.282 4.340 0.001 0.000 0.209 166 L C 2.540 179.460 176.870 0.084 0.000 1.083 166 L CA 1.543 56.475 54.840 0.154 0.000 0.752 166 L CB -0.704 41.383 42.059 0.045 0.000 0.899 166 L HN 0.475 nan 8.230 nan 0.000 0.433 167 A N -0.223 122.615 122.820 0.029 0.000 1.898 167 A HA -0.212 4.109 4.320 0.001 0.000 0.216 167 A C 1.925 179.532 177.584 0.038 0.000 1.181 167 A CA 1.898 53.932 52.037 -0.005 0.000 0.620 167 A CB -0.435 18.537 19.000 -0.047 0.000 0.819 167 A HN 0.315 nan 8.150 nan 0.000 0.442 168 D N -1.505 118.933 120.400 0.063 0.000 2.097 168 D HA -0.144 4.497 4.640 0.001 0.000 0.197 168 D C 1.597 177.987 176.300 0.150 0.000 0.984 168 D CA 0.883 54.926 54.000 0.071 0.000 0.826 168 D CB -0.385 40.437 40.800 0.037 0.000 0.973 168 D HN 0.631 nan 8.370 nan 0.000 0.460 169 W N 2.113 123.388 121.300 -0.041 0.000 2.318 169 W HA -0.129 4.531 4.660 0.001 0.000 0.313 169 W C 2.133 178.637 176.519 -0.025 0.000 1.221 169 W CA 2.042 59.365 57.345 -0.037 0.000 1.266 169 W CB -0.852 28.584 29.460 -0.039 0.000 1.150 169 W HN -0.024 nan 8.180 nan 0.000 0.496 170 A N -0.196 122.704 122.820 0.132 0.000 2.119 170 A HA -0.071 4.249 4.320 0.001 0.000 0.216 170 A C 0.840 178.442 177.584 0.030 0.000 1.152 170 A CA 1.200 53.230 52.037 -0.010 0.000 0.708 170 A CB -0.578 18.375 19.000 -0.078 0.000 0.805 170 A HN 0.434 nan 8.150 nan 0.000 0.460 171 E N 0.139 120.373 120.200 0.057 0.000 2.320 171 E HA -0.179 4.172 4.350 0.001 0.000 0.234 171 E C -0.792 175.820 176.600 0.020 0.000 1.183 171 E CA 0.645 57.069 56.400 0.040 0.000 0.713 171 E CB -1.498 28.227 29.700 0.043 0.000 1.226 171 E HN 0.653 nan 8.360 nan 0.000 0.382 172 D N 0.806 121.211 120.400 0.008 0.000 2.428 172 D HA 0.064 4.704 4.640 0.001 0.000 0.221 172 D C 0.568 176.864 176.300 -0.005 0.000 1.123 172 D CA -0.322 53.678 54.000 0.000 0.000 0.869 172 D CB 0.706 41.492 40.800 -0.023 0.000 1.032 172 D HN -0.005 nan 8.370 nan 0.000 0.506 173 D N 2.503 122.911 120.400 0.013 0.000 2.178 173 D HA -0.087 4.554 4.640 0.001 0.000 0.202 173 D C 1.956 178.268 176.300 0.021 0.000 0.974 173 D CA 0.672 54.680 54.000 0.013 0.000 0.841 173 D CB 0.062 40.874 40.800 0.019 0.000 0.953 173 D HN 0.626 nan 8.370 nan 0.000 0.478 174 G N 0.922 109.751 108.800 0.048 0.000 2.402 174 G HA2 -0.209 3.751 3.960 0.001 0.000 0.216 174 G HA3 -0.209 3.751 3.960 0.001 0.000 0.216 174 G C 1.579 176.515 174.900 0.060 0.000 1.162 174 G CA 0.398 45.558 45.100 0.100 0.000 0.777 174 G HN 0.231 nan 8.290 nan 0.000 0.539 175 L N 0.556 121.713 121.223 -0.110 0.000 2.056 175 L HA 0.147 4.487 4.340 0.001 0.000 0.207 175 L C 2.845 179.633 176.870 -0.137 0.000 1.078 175 L CA 1.524 56.153 54.840 -0.352 0.000 0.749 175 L CB -0.592 41.144 42.059 -0.538 0.000 0.901 175 L HN 0.120 nan 8.230 nan 0.000 0.433 176 R N -0.608 119.847 120.500 -0.074 0.000 2.091 176 R HA -0.137 4.204 4.340 0.001 0.000 0.238 176 R C 2.247 178.537 176.300 -0.017 0.000 1.136 176 R CA 1.409 57.487 56.100 -0.037 0.000 0.959 176 R CB -0.631 29.657 30.300 -0.020 0.000 0.856 176 R HN 0.528 nan 8.270 nan 0.000 0.437 177 A N 0.913 123.733 122.820 -0.000 0.000 1.930 177 A HA -0.069 4.252 4.320 0.001 0.000 0.217 177 A C 2.326 179.925 177.584 0.025 0.000 1.175 177 A CA 1.558 53.604 52.037 0.016 0.000 0.627 177 A CB -0.576 18.441 19.000 0.029 0.000 0.815 177 A HN 0.401 nan 8.150 nan 0.000 0.443 178 A N -0.175 122.666 122.820 0.035 0.000 1.898 178 A HA -0.011 4.309 4.320 0.001 0.000 0.216 178 A C 2.150 179.755 177.584 0.035 0.000 1.181 178 A CA 1.418 53.489 52.037 0.056 0.000 0.620 178 A CB -0.622 18.442 19.000 0.108 0.000 0.819 178 A HN 0.457 nan 8.150 nan 0.000 0.442 179 L N -0.529 120.697 121.223 0.006 0.000 2.042 179 L HA -0.169 4.171 4.340 0.001 0.000 0.210 179 L C 2.811 179.685 176.870 0.006 0.000 1.076 179 L CA 1.241 56.081 54.840 0.000 0.000 0.749 179 L CB -0.797 41.248 42.059 -0.024 0.000 0.893 179 L HN 0.487 nan 8.230 nan 0.000 0.432 180 G N -0.444 108.356 108.800 0.002 0.000 2.432 180 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 180 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 180 G C 1.282 176.187 174.900 0.008 0.000 1.135 180 G CA 0.611 45.710 45.100 -0.001 0.000 0.767 180 G HN 0.349 nan 8.290 nan 0.000 0.550 181 N N 0.141 118.853 118.700 0.020 0.000 2.336 181 N HA 0.150 4.890 4.740 0.001 0.000 0.189 181 N C 1.964 177.496 175.510 0.036 0.000 1.113 181 N CA -0.076 52.990 53.050 0.028 0.000 0.858 181 N CB 0.341 38.849 38.487 0.035 0.000 0.970 181 N HN 0.277 nan 8.380 nan 0.000 0.471 182 L N 1.095 122.341 121.223 0.038 0.000 2.046 182 L HA -0.105 4.235 4.340 0.001 0.000 0.208 182 L C -0.544 176.356 176.870 0.049 0.000 1.077 182 L CA 1.498 56.368 54.840 0.050 0.000 0.747 182 L CB -1.355 40.734 42.059 0.051 0.000 0.896 182 L HN 0.039 nan 8.230 nan 0.000 0.432 183 P HA -0.198 nan 4.420 nan 0.000 0.215 183 P C 1.148 178.471 177.300 0.038 0.000 1.157 183 P CA 1.363 64.486 63.100 0.037 0.000 0.874 183 P CB 0.103 31.818 31.700 0.025 0.000 0.790 184 E N -1.483 118.738 120.200 0.034 0.000 2.107 184 E HA -0.093 4.258 4.350 0.001 0.000 0.191 184 E C 2.038 178.662 176.600 0.040 0.000 0.982 184 E CA 1.339 57.758 56.400 0.032 0.000 0.809 184 E CB -1.507 28.210 29.700 0.027 0.000 0.756 184 E HN 0.194 nan 8.360 nan 0.000 0.459 185 T N 1.121 115.704 114.554 0.049 0.000 2.652 185 T HA -0.108 4.243 4.350 0.001 0.000 0.267 185 T C 1.817 176.555 174.700 0.064 0.000 1.039 185 T CA 1.053 63.189 62.100 0.060 0.000 1.153 185 T CB -0.279 68.633 68.868 0.073 0.000 0.863 185 T HN 0.079 nan 8.240 nan 0.000 0.428 186 L N 0.631 121.896 121.223 0.069 0.000 2.156 186 L HA 0.007 4.348 4.340 0.001 0.000 0.208 186 L C 3.059 179.964 176.870 0.058 0.000 1.095 186 L CA 0.881 55.767 54.840 0.075 0.000 0.770 186 L CB -0.776 41.338 42.059 0.092 0.000 0.914 186 L HN 0.244 nan 8.230 nan 0.000 0.439 187 A N 0.587 123.435 122.820 0.047 0.000 1.877 187 A HA -0.192 4.128 4.320 0.001 0.000 0.216 187 A C 2.587 180.186 177.584 0.025 0.000 1.186 187 A CA 1.876 53.933 52.037 0.034 0.000 0.620 187 A CB -0.693 18.325 19.000 0.030 0.000 0.822 187 A HN 0.382 nan 8.150 nan 0.000 0.443 188 A N -0.181 122.655 122.820 0.026 0.000 1.877 188 A HA 0.136 4.456 4.320 0.001 0.000 0.216 188 A C 2.524 180.114 177.584 0.010 0.000 1.186 188 A CA 2.245 54.293 52.037 0.019 0.000 0.620 188 A CB -1.105 17.910 19.000 0.026 0.000 0.822 188 A HN 1.148 nan 8.150 nan 0.000 0.443 189 A N 0.293 123.127 122.820 0.022 0.000 1.940 189 A HA -0.117 4.203 4.320 0.001 0.000 0.219 189 A C 2.449 180.005 177.584 -0.047 0.000 1.176 189 A CA 2.357 54.397 52.037 0.005 0.000 0.631 189 A CB -0.948 18.079 19.000 0.046 0.000 0.814 189 A HN 1.103 nan 8.150 nan 0.000 0.446 190 S N -0.728 114.962 115.700 -0.015 0.000 2.515 190 S HA -0.032 4.438 4.470 0.001 0.000 0.231 190 S C 1.550 176.120 174.600 -0.050 0.000 0.987 190 S CA 0.747 58.933 58.200 -0.025 0.000 0.936 190 S CB -0.299 62.912 63.200 0.018 0.000 0.766 190 S HN 0.607 nan 8.310 nan 0.000 0.528 191 R N 0.120 120.593 120.500 -0.045 0.000 2.359 191 R HA 0.433 4.774 4.340 0.001 0.000 0.231 191 R C -0.391 175.868 176.300 -0.069 0.000 0.913 191 R CA -0.028 56.046 56.100 -0.044 0.000 1.075 191 R CB 0.024 30.313 30.300 -0.018 0.000 1.087 191 R HN 0.448 nan 8.270 nan 0.000 0.515 192 I N 1.485 121.978 120.570 -0.128 0.000 2.392 192 I HA 0.067 4.238 4.170 0.001 0.000 0.295 192 I C 0.134 176.049 176.117 -0.336 0.000 0.985 192 I CA -0.228 60.954 61.300 -0.197 0.000 1.221 192 I CB 1.576 39.435 38.000 -0.235 0.000 1.366 192 I HN 0.070 nan 8.210 nan 0.000 0.467 193 D N 4.043 124.285 120.400 -0.262 0.000 2.594 193 D HA 0.000 4.641 4.640 0.001 0.000 0.256 193 D C -0.720 175.556 176.300 -0.039 0.000 1.393 193 D CA -0.392 53.468 54.000 -0.233 0.000 0.797 193 D CB 0.124 40.861 40.800 -0.105 0.000 1.110 193 D HN 0.413 nan 8.370 nan 0.000 0.495 194 W N 1.270 122.544 121.300 -0.044 0.000 6.357 194 W HA -0.146 4.515 4.660 0.001 0.000 0.428 194 W C -1.630 174.825 176.519 -0.107 0.000 1.724 194 W CA -0.075 57.214 57.345 -0.093 0.000 1.048 194 W CB -1.841 27.527 29.460 -0.152 0.000 2.943 194 W HN 0.182 nan 8.180 nan 0.000 1.407 195 P HA -0.193 nan 4.420 nan 0.000 0.216 195 P C 0.884 178.210 177.300 0.044 0.000 1.150 195 P CA 1.622 64.769 63.100 0.078 0.000 0.837 195 P CB 0.481 32.226 31.700 0.074 0.000 0.786 199 V N 1.448 121.413 119.914 0.084 0.000 2.295 199 V HA -0.224 3.897 4.120 0.001 0.000 0.246 199 V C 2.409 178.571 176.094 0.113 0.000 1.049 199 V CA 2.491 64.855 62.300 0.107 0.000 1.024 199 V CB -0.571 31.310 31.823 0.097 0.000 0.648 199 V HN 0.494 nan 8.190 nan 0.000 0.447 200 A N -0.006 122.874 122.820 0.100 0.000 1.908 200 A HA -0.199 4.121 4.320 0.001 0.000 0.218 200 A C 2.168 179.799 177.584 0.079 0.000 1.181 200 A CA 2.143 54.256 52.037 0.126 0.000 0.627 200 A CB -0.596 18.538 19.000 0.223 0.000 0.818 200 A HN 0.538 nan 8.150 nan 0.000 0.445 201 I N -0.419 120.153 120.570 0.004 0.000 2.252 201 I HA -0.168 4.002 4.170 0.001 0.000 0.245 201 I C 2.690 178.902 176.117 0.157 0.000 1.102 201 I CA 1.022 62.290 61.300 -0.054 0.000 1.385 201 I CB -0.747 37.015 38.000 -0.397 0.000 1.064 201 I HN 0.390 nan 8.210 nan 0.000 0.414 202 G N 0.742 109.732 108.800 0.318 0.000 2.442 202 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 202 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 202 G C 1.871 176.883 174.900 0.187 0.000 1.141 202 G CA 0.882 46.194 45.100 0.352 0.000 0.763 202 G HN 0.491 nan 8.290 nan 0.000 0.554 203 A N 0.094 122.999 122.820 0.141 0.000 1.898 203 A HA 0.162 4.482 4.320 0.001 0.000 0.216 203 A C 1.702 179.347 177.584 0.102 0.000 1.181 203 A CA 0.793 52.894 52.037 0.107 0.000 0.620 203 A CB 0.019 19.079 19.000 0.100 0.000 0.819 203 A HN 0.318 nan 8.150 nan 0.000 0.442 204 R N -0.403 120.158 120.500 0.102 0.000 2.607 204 R HA 0.270 4.610 4.340 0.001 0.000 0.278 204 R C -3.017 173.301 176.300 0.030 0.000 1.637 204 R CA -1.679 54.474 56.100 0.087 0.000 1.325 204 R CB 1.229 31.607 30.300 0.129 0.000 1.211 204 R HN 0.108 nan 8.270 nan 0.000 0.565 205 P HA 0.100 nan 4.420 nan 0.000 0.256 205 P C -0.692 176.570 177.300 -0.063 0.000 1.688 205 P CA 0.421 63.566 63.100 0.074 0.000 1.162 205 P CB 0.719 32.527 31.700 0.180 0.000 1.870 206 S N 1.908 117.469 115.700 -0.231 0.000 2.636 206 S HA 0.735 5.205 4.470 0.001 0.000 0.266 206 S C -2.307 171.939 174.600 -0.590 0.000 1.147 206 S CA -0.478 57.389 58.200 -0.556 0.000 0.815 206 S CB 0.684 62.942 63.200 -1.572 0.000 1.119 206 S HN 0.173 nan 8.310 nan 0.000 0.470 207 L N 1.881 122.704 121.223 -0.667 0.000 2.513 207 L HA 0.744 5.084 4.340 0.001 0.000 0.261 207 L C -2.197 174.449 176.870 -0.374 0.000 0.945 207 L CA -0.202 54.317 54.840 -0.534 0.000 0.848 207 L CB 1.515 43.007 42.059 -0.945 0.000 1.334 207 L HN 0.615 nan 8.230 nan 0.000 0.407 208 F N 1.954 121.963 119.950 0.098 0.000 2.436 208 F HA 0.740 5.268 4.527 0.001 0.000 0.340 208 F C 0.531 176.362 175.800 0.052 0.000 1.113 208 F CA -0.425 57.657 58.000 0.136 0.000 1.022 208 F CB 2.180 41.290 39.000 0.183 0.000 1.128 208 F HN 0.526 nan 8.300 nan 0.000 0.466 209 T N 2.302 117.003 114.554 0.246 0.000 2.855 209 T HA 0.881 5.231 4.350 0.001 0.000 0.281 209 T C -0.765 174.053 174.700 0.196 0.000 1.007 209 T CA -0.807 61.395 62.100 0.170 0.000 1.009 209 T CB 1.370 70.306 68.868 0.113 0.000 0.983 209 T HN 0.455 nan 8.240 nan 0.000 0.455 210 L N 1.364 122.691 121.223 0.175 0.000 2.354 210 L HA 0.914 5.255 4.340 0.001 0.000 0.264 210 L C 0.450 177.397 176.870 0.128 0.000 1.008 210 L CA -1.049 53.869 54.840 0.130 0.000 0.819 210 L CB 2.329 44.428 42.059 0.066 0.000 1.339 210 L HN 1.039 nan 8.230 nan 0.000 0.420 211 G N 0.656 109.486 108.800 0.051 0.000 2.708 211 G HA2 0.768 4.729 3.960 0.001 0.000 0.289 211 G HA3 0.768 4.729 3.960 0.001 0.000 0.289 211 G C -2.094 172.782 174.900 -0.039 0.000 1.416 211 G CA -0.565 44.531 45.100 -0.006 0.000 0.829 211 G HN 0.432 nan 8.290 nan 0.000 0.480 212 R N -0.563 119.882 120.500 -0.091 0.000 2.508 212 R HA 0.613 4.954 4.340 0.001 0.000 0.283 212 R C 0.581 176.768 176.300 -0.189 0.000 1.120 212 R CA 0.970 57.014 56.100 -0.094 0.000 0.958 212 R CB 0.962 31.228 30.300 -0.057 0.000 1.215 212 R HN 2.242 nan 8.270 nan 0.000 0.427 213 G N 1.652 110.303 108.800 -0.247 0.000 2.550 213 G HA2 -0.393 3.567 3.960 0.001 0.000 0.277 213 G HA3 -0.393 3.567 3.960 0.001 0.000 0.277 213 G C 0.773 175.024 174.900 -1.081 0.000 1.190 213 G CA 0.366 45.146 45.100 -0.534 0.000 0.971 213 G HN 0.596 nan 8.290 nan 0.000 0.559 214 T N 0.905 114.913 114.554 -0.910 0.000 2.699 214 T HA -0.101 4.250 4.350 0.001 0.000 0.268 214 T C 2.653 177.011 174.700 -0.571 0.000 1.036 214 T CA 2.419 64.069 62.100 -0.750 0.000 1.147 214 T CB -0.480 68.212 68.868 -0.294 0.000 0.862 214 T HN 0.633 nan 8.240 nan 0.000 0.446 215 S N 1.148 116.597 115.700 -0.417 0.000 2.469 215 S HA 0.011 4.482 4.470 0.001 0.000 0.238 215 S C 1.806 176.214 174.600 -0.320 0.000 0.998 215 S CA 0.229 58.233 58.200 -0.327 0.000 0.957 215 S CB -0.411 62.692 63.200 -0.161 0.000 0.764 215 S HN 0.240 nan 8.310 nan 0.000 0.514 216 L N 2.009 123.051 121.223 -0.302 0.000 2.127 216 L HA -0.048 4.292 4.340 0.001 0.000 0.211 216 L C 2.295 179.045 176.870 -0.200 0.000 1.089 216 L CA 1.589 56.309 54.840 -0.201 0.000 0.757 216 L CB -1.007 40.985 42.059 -0.112 0.000 0.899 216 L HN 0.263 nan 8.230 nan 0.000 0.434 217 A N -0.808 121.903 122.820 -0.180 0.000 1.877 217 A HA -0.173 4.147 4.320 0.001 0.000 0.216 217 A C 2.281 179.745 177.584 -0.199 0.000 1.186 217 A CA 2.395 54.399 52.037 -0.055 0.000 0.620 217 A CB -1.264 17.794 19.000 0.095 0.000 0.822 217 A HN 0.466 nan 8.150 nan 0.000 0.443 218 V N -2.750 116.937 119.914 -0.378 0.000 2.548 218 V HA -0.104 4.016 4.120 0.001 0.000 0.249 218 V C 2.288 177.769 176.094 -1.022 0.000 1.055 218 V CA 2.382 64.306 62.300 -0.626 0.000 1.065 218 V CB -1.010 30.442 31.823 -0.619 0.000 0.681 218 V HN 0.456 nan 8.190 nan 0.000 0.462 219 S N 1.441 116.605 115.700 -0.893 0.000 2.368 219 S HA -0.222 4.249 4.470 0.001 0.000 0.225 219 S C 1.920 176.209 174.600 -0.518 0.000 1.030 219 S CA 2.136 59.915 58.200 -0.701 0.000 0.999 219 S CB -0.676 62.379 63.200 -0.242 0.000 0.844 219 S HN 0.749 nan 8.310 nan 0.000 0.459 220 N N 1.323 119.731 118.700 -0.487 0.000 2.106 220 N HA -0.081 4.659 4.740 0.001 0.000 0.188 220 N C 1.743 176.778 175.510 -0.791 0.000 1.029 220 N CA 1.469 54.172 53.050 -0.579 0.000 0.848 220 N CB -0.778 37.346 38.487 -0.604 0.000 1.007 220 N HN 0.570 nan 8.380 nan 0.000 0.423 221 E N 1.226 120.951 120.200 -0.792 0.000 2.085 221 E HA -0.067 4.283 4.350 0.001 0.000 0.194 221 E C 1.750 178.098 176.600 -0.422 0.000 0.994 221 E CA 1.497 57.556 56.400 -0.569 0.000 0.801 221 E CB -0.424 28.827 29.700 -0.749 0.000 0.743 221 E HN 0.292 nan 8.360 nan 0.000 0.453 222 A N 0.943 123.373 122.820 -0.649 0.000 1.883 222 A HA -0.067 4.254 4.320 0.001 0.000 0.217 222 A C 2.508 179.929 177.584 -0.271 0.000 1.186 222 A CA 2.404 53.943 52.037 -0.830 0.000 0.624 222 A CB -1.230 16.890 19.000 -1.467 0.000 0.822 222 A HN 0.435 nan 8.150 nan 0.000 0.444 223 A N -0.489 122.187 122.820 -0.239 0.000 1.877 223 A HA -0.050 4.271 4.320 0.001 0.000 0.216 223 A C 2.161 179.778 177.584 0.055 0.000 1.186 223 A CA 1.810 53.812 52.037 -0.059 0.000 0.620 223 A CB -0.713 18.214 19.000 -0.122 0.000 0.822 223 A HN 0.795 nan 8.150 nan 0.000 0.443 224 L N -0.398 120.825 121.223 -0.000 0.000 2.012 224 L HA -0.161 4.180 4.340 0.001 0.000 0.210 224 L C 2.005 178.963 176.870 0.147 0.000 1.073 224 L CA 2.273 57.168 54.840 0.092 0.000 0.748 224 L CB -0.427 41.719 42.059 0.144 0.000 0.891 224 L HN 0.166 nan 8.230 nan 0.000 0.431 225 K N -1.053 119.460 120.400 0.189 0.000 2.217 225 K HA -0.102 4.218 4.320 0.001 0.000 0.202 225 K C 2.092 178.869 176.600 0.295 0.000 1.051 225 K CA 1.162 57.594 56.287 0.243 0.000 0.952 225 K CB -0.652 32.039 32.500 0.319 0.000 0.736 225 K HN 0.372 nan 8.250 nan 0.000 0.453 226 F N 2.643 122.737 119.950 0.239 0.000 2.146 226 F HA -0.160 4.368 4.527 0.001 0.000 0.298 226 F C 1.963 177.812 175.800 0.083 0.000 1.096 226 F CA 1.554 59.660 58.000 0.178 0.000 1.275 226 F CB 0.098 39.225 39.000 0.212 0.000 1.008 226 F HN -0.112 nan 8.300 nan 0.000 0.480 227 K N -0.147 120.349 120.400 0.160 0.000 2.026 227 K HA -0.245 4.075 4.320 0.001 0.000 0.208 227 K C 2.038 178.632 176.600 -0.010 0.000 1.048 227 K CA 1.802 58.114 56.287 0.041 0.000 0.929 227 K CB -0.363 32.194 32.500 0.095 0.000 0.713 227 K HN 0.205 nan 8.250 nan 0.000 0.439 228 E N 0.530 120.750 120.200 0.033 0.000 2.051 228 E HA -0.168 4.182 4.350 0.001 0.000 0.192 228 E C 1.961 178.550 176.600 -0.019 0.000 0.991 228 E CA 2.301 58.713 56.400 0.020 0.000 0.799 228 E CB -0.193 29.535 29.700 0.047 0.000 0.748 228 E HN 0.402 nan 8.360 nan 0.000 0.449 229 T N -2.724 111.811 114.554 -0.032 0.000 2.896 229 T HA -0.054 4.296 4.350 0.001 0.000 0.263 229 T C 2.122 176.758 174.700 -0.107 0.000 1.050 229 T CA 1.130 63.197 62.100 -0.054 0.000 1.140 229 T CB -0.561 68.291 68.868 -0.026 0.000 0.877 229 T HN 0.237 nan 8.240 nan 0.000 0.457 230 C N 0.741 119.908 119.300 -0.221 0.000 3.065 230 C HA 0.376 4.837 4.460 0.001 0.000 0.285 230 C C 0.706 175.572 174.990 -0.206 0.000 1.257 230 C CA -0.563 58.297 59.018 -0.264 0.000 1.691 230 C CB -0.476 26.936 27.740 -0.547 0.000 2.089 230 C HN 0.549 nan 8.230 nan 0.000 0.630 231 Q N 0.057 119.757 119.800 -0.167 0.000 2.468 231 Q HA -0.164 4.176 4.340 0.001 0.000 0.289 231 Q C -0.643 175.312 176.000 -0.076 0.000 1.299 231 Q CA 0.936 56.688 55.803 -0.084 0.000 0.838 231 Q CB -1.784 26.925 28.738 -0.049 0.000 1.195 231 Q HN 0.664 nan 8.270 nan 0.000 0.456 232 L N -0.682 120.458 121.223 -0.138 0.000 2.333 232 L HA 0.526 4.867 4.340 0.001 0.000 0.263 232 L C 0.332 177.268 176.870 0.110 0.000 1.014 232 L CA -1.280 53.539 54.840 -0.034 0.000 0.820 232 L CB 1.538 43.551 42.059 -0.077 0.000 1.352 232 L HN 0.126 nan 8.230 nan 0.000 0.421 233 H N 0.883 119.973 119.070 0.032 0.000 2.582 233 H HA 0.692 5.249 4.556 0.001 0.000 0.345 233 H C -0.774 174.588 175.328 0.056 0.000 1.104 233 H CA 0.058 56.129 56.048 0.037 0.000 1.390 233 H CB 1.273 31.019 29.762 -0.026 0.000 1.461 233 H HN 0.676 nan 8.280 nan 0.000 0.551 234 A N 4.111 126.603 122.820 -0.547 0.000 2.572 234 A HA 0.532 4.852 4.320 0.001 0.000 0.295 234 A C -1.266 176.036 177.584 -0.471 0.000 1.072 234 A CA -0.760 51.024 52.037 -0.423 0.000 0.691 234 A CB 1.614 20.555 19.000 -0.098 0.000 1.291 234 A HN 0.765 nan 8.150 nan 0.000 0.404 235 E N 0.380 120.473 120.200 -0.178 0.000 2.331 235 E HA 0.557 4.907 4.350 0.001 0.000 0.275 235 E C -1.285 175.318 176.600 0.005 0.000 0.895 235 E CA -0.342 56.026 56.400 -0.053 0.000 0.753 235 E CB 1.999 31.776 29.700 0.127 0.000 1.216 235 E HN 0.645 nan 8.360 nan 0.000 0.434 236 S N 3.045 118.632 115.700 -0.188 0.000 2.489 236 S HA 0.574 5.044 4.470 0.001 0.000 0.291 236 S C -1.551 172.853 174.600 -0.326 0.000 1.151 236 S CA -0.300 57.811 58.200 -0.148 0.000 1.082 236 S CB 0.309 63.403 63.200 -0.177 0.000 1.019 236 S HN 0.417 nan 8.310 nan 0.000 0.492 237 Y N 1.324 121.639 120.300 0.025 0.000 2.545 237 Y HA 0.463 5.013 4.550 0.001 0.000 0.348 237 Y C 0.457 176.354 175.900 -0.005 0.000 1.002 237 Y CA -0.829 57.276 58.100 0.008 0.000 1.039 237 Y CB 1.821 40.270 38.460 -0.019 0.000 1.271 237 Y HN 0.629 nan 8.280 nan 0.000 0.467 238 S N 0.547 116.355 115.700 0.179 0.000 2.549 238 S HA 0.042 4.512 4.470 0.001 0.000 0.283 238 S C 1.188 175.845 174.600 0.094 0.000 1.320 238 S CA 0.092 58.354 58.200 0.103 0.000 1.058 238 S CB 0.443 63.697 63.200 0.090 0.000 0.882 238 S HN 0.829 nan 8.310 nan 0.000 0.498 239 S N 4.306 120.033 115.700 0.044 0.000 2.442 239 S HA -0.081 4.389 4.470 0.001 0.000 0.236 239 S C 1.794 176.405 174.600 0.017 0.000 1.007 239 S CA 0.783 58.989 58.200 0.010 0.000 0.965 239 S CB -0.654 62.539 63.200 -0.012 0.000 0.773 239 S HN 0.978 nan 8.310 nan 0.000 0.504 240 A N 0.824 123.670 122.820 0.043 0.000 2.167 240 A HA 0.136 4.457 4.320 0.001 0.000 0.214 240 A C 1.985 179.648 177.584 0.131 0.000 1.151 240 A CA 0.697 52.774 52.037 0.065 0.000 0.735 240 A CB -0.097 18.928 19.000 0.041 0.000 0.802 240 A HN 0.436 nan 8.150 nan 0.000 0.467 241 E N -1.445 118.833 120.200 0.129 0.000 2.485 241 E HA 0.052 4.402 4.350 0.001 0.000 0.213 241 E C 1.734 178.379 176.600 0.075 0.000 0.923 241 E CA 0.493 56.999 56.400 0.176 0.000 1.054 241 E CB -0.322 29.470 29.700 0.153 0.000 1.077 241 E HN 0.261 nan 8.360 nan 0.000 0.509 242 V N 1.226 121.096 119.914 -0.072 0.000 2.469 242 V HA -0.153 3.967 4.120 0.001 0.000 0.251 242 V C 1.768 177.603 176.094 -0.431 0.000 1.064 242 V CA 1.353 63.416 62.300 -0.395 0.000 1.066 242 V CB -0.225 31.344 31.823 -0.423 0.000 0.667 242 V HN 0.197 nan 8.190 nan 0.000 0.461 243 L N -0.426 120.563 121.223 -0.390 0.000 2.591 243 L HA 0.136 4.476 4.340 0.001 0.000 0.228 243 L C 1.519 177.970 176.870 -0.698 0.000 1.133 243 L CA 0.310 54.819 54.840 -0.552 0.000 0.880 243 L CB -0.365 41.349 42.059 -0.576 0.000 1.033 243 L HN 0.451 nan 8.230 nan 0.000 0.450 244 H N -1.269 117.727 119.070 -0.124 0.000 2.923 244 H HA 0.292 4.849 4.556 0.001 0.000 0.268 244 H C 1.047 176.340 175.328 -0.060 0.000 1.148 244 H CA 0.154 56.156 56.048 -0.076 0.000 1.146 244 H CB 0.665 30.399 29.762 -0.047 0.000 1.607 244 H HN 0.218 nan 8.280 nan 0.000 0.566 245 G N 1.914 110.700 108.800 -0.023 0.000 2.563 245 G HA2 0.162 4.122 3.960 0.001 0.000 0.283 245 G HA3 0.162 4.122 3.960 0.001 0.000 0.283 245 G C -0.749 174.148 174.900 -0.006 0.000 1.309 245 G CA -0.823 44.286 45.100 0.016 0.000 1.022 245 G HN 0.031 nan 8.290 nan 0.000 0.501 246 P HA 0.118 nan 4.420 nan 0.000 0.225 246 P C 0.585 177.883 177.300 -0.004 0.000 1.156 246 P CA 0.936 64.049 63.100 0.022 0.000 0.787 246 P CB -0.188 31.542 31.700 0.051 0.000 0.802 247 V N -0.061 119.841 119.914 -0.019 0.000 2.483 247 V HA 0.477 4.598 4.120 0.001 0.000 0.295 247 V C 0.320 176.316 176.094 -0.163 0.000 1.035 247 V CA -1.031 61.239 62.300 -0.051 0.000 0.896 247 V CB 1.688 33.524 31.823 0.022 0.000 0.986 247 V HN -0.024 nan 8.190 nan 0.000 0.447 248 S N 3.880 119.487 115.700 -0.155 0.000 2.405 248 S HA 0.310 4.780 4.470 0.001 0.000 0.291 248 S C 1.161 175.593 174.600 -0.280 0.000 1.137 248 S CA -0.298 57.778 58.200 -0.207 0.000 1.061 248 S CB -0.074 63.041 63.200 -0.143 0.000 1.001 248 S HN 0.602 nan 8.310 nan 0.000 0.507 249 I N 6.337 126.644 120.570 -0.439 0.000 2.151 249 I HA -0.173 3.997 4.170 0.001 0.000 0.243 249 I C 2.353 178.303 176.117 -0.278 0.000 1.080 249 I CA 1.374 62.321 61.300 -0.590 0.000 1.339 249 I CB -0.532 37.031 38.000 -0.729 0.000 1.039 249 I HN 0.597 nan 8.210 nan 0.000 0.409 250 V N 0.531 120.316 119.914 -0.216 0.000 2.261 250 V HA -0.305 3.815 4.120 0.001 0.000 0.246 250 V C 2.867 178.909 176.094 -0.088 0.000 1.047 250 V CA 2.419 64.644 62.300 -0.125 0.000 1.015 250 V CB -1.590 30.162 31.823 -0.118 0.000 0.642 250 V HN 0.614 nan 8.190 nan 0.000 0.446 251 E N -0.260 119.880 120.200 -0.101 0.000 2.153 251 E HA -0.267 4.084 4.350 0.001 0.000 0.194 251 E C 1.998 178.557 176.600 -0.068 0.000 0.988 251 E CA 1.332 57.691 56.400 -0.069 0.000 0.811 251 E CB -0.468 29.192 29.700 -0.066 0.000 0.746 251 E HN 0.691 nan 8.360 nan 0.000 0.466 252 E N -1.015 119.111 120.200 -0.122 0.000 2.150 252 E HA -0.003 4.348 4.350 0.001 0.000 0.193 252 E C 1.875 178.392 176.600 -0.138 0.000 0.985 252 E CA 0.986 57.255 56.400 -0.218 0.000 0.814 252 E CB -0.176 29.251 29.700 -0.455 0.000 0.752 252 E HN 0.760 nan 8.360 nan 0.000 0.466 253 G N 0.885 109.673 108.800 -0.020 0.000 2.162 253 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 253 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 253 G C 0.084 175.146 174.900 0.270 0.000 0.976 253 G CA 0.330 45.495 45.100 0.109 0.000 0.655 253 G HN 0.098 nan 8.290 nan 0.000 0.533 254 F N 1.907 121.965 119.950 0.180 0.000 2.450 254 F HA 0.465 4.993 4.527 0.001 0.000 0.339 254 F C -1.000 174.873 175.800 0.122 0.000 1.146 254 F CA -3.090 54.938 58.000 0.047 0.000 1.267 254 F CB -0.256 38.569 39.000 -0.293 0.000 1.178 254 F HN -0.089 nan 8.300 nan 0.000 0.585 255 P HA 0.179 nan 4.420 nan 0.000 0.272 255 P C -0.812 176.622 177.300 0.224 0.000 1.223 255 P CA -0.073 63.152 63.100 0.210 0.000 0.784 255 P CB 1.061 32.850 31.700 0.149 0.000 0.923 256 V N 3.645 123.689 119.914 0.217 0.000 2.495 256 V HA 0.374 4.495 4.120 0.001 0.000 0.298 256 V C 0.182 176.340 176.094 0.105 0.000 1.031 256 V CA -0.659 61.752 62.300 0.184 0.000 0.871 256 V CB 1.698 33.593 31.823 0.119 0.000 0.988 256 V HN 0.443 nan 8.190 nan 0.000 0.432 257 L N 4.156 125.391 121.223 0.020 0.000 2.345 257 L HA 0.765 5.105 4.340 0.001 0.000 0.274 257 L C 0.535 177.275 176.870 -0.217 0.000 0.999 257 L CA -0.300 54.446 54.840 -0.158 0.000 0.849 257 L CB 1.087 43.004 42.059 -0.237 0.000 1.220 257 L HN 0.810 nan 8.230 nan 0.000 0.422 258 G N 3.933 112.588 108.800 -0.243 0.000 2.350 258 G HA2 0.328 4.289 3.960 0.001 0.000 0.306 258 G HA3 0.328 4.289 3.960 0.001 0.000 0.306 258 G C -0.818 173.897 174.900 -0.308 0.000 1.094 258 G CA -0.310 44.679 45.100 -0.185 0.000 0.953 258 G HN 0.458 nan 8.290 nan 0.000 0.420 259 F N 2.267 122.135 119.950 -0.136 0.000 2.438 259 F HA 0.470 4.997 4.527 0.001 0.000 0.360 259 F C 0.811 176.524 175.800 -0.145 0.000 1.118 259 F CA -0.116 57.800 58.000 -0.142 0.000 1.164 259 F CB 1.556 40.461 39.000 -0.158 0.000 1.131 259 F HN 0.536 nan 8.300 nan 0.000 0.527 260 A N 3.301 126.101 122.820 -0.033 0.000 2.311 260 A HA 0.832 5.152 4.320 0.001 0.000 0.306 260 A C -0.368 177.166 177.584 -0.084 0.000 1.189 260 A CA -0.555 51.436 52.037 -0.077 0.000 0.791 260 A CB 0.525 19.447 19.000 -0.130 0.000 1.172 260 A HN 0.797 nan 8.150 nan 0.000 0.481 261 A N 1.454 124.240 122.820 -0.056 0.000 2.257 261 A HA 0.653 4.973 4.320 0.001 0.000 0.289 261 A C 0.936 178.496 177.584 -0.040 0.000 1.095 261 A CA 0.003 52.019 52.037 -0.035 0.000 0.836 261 A CB 0.264 19.244 19.000 -0.033 0.000 1.111 261 A HN 1.723 nan 8.150 nan 0.000 0.497 262 G N 0.828 109.622 108.800 -0.010 0.000 3.458 262 G HA2 0.424 4.385 3.960 0.001 0.000 0.256 262 G HA3 0.424 4.385 3.960 0.001 0.000 0.256 262 G C -0.320 174.565 174.900 -0.025 0.000 0.938 262 G CA 0.312 45.407 45.100 -0.007 0.000 1.890 262 G HN 0.868 nan 8.290 nan 0.000 0.639 263 D N -0.945 119.434 120.400 -0.034 0.000 2.758 263 D HA 0.495 5.135 4.640 0.001 0.000 0.279 263 D C 1.355 177.633 176.300 -0.035 0.000 1.111 263 D CA -0.193 53.784 54.000 -0.039 0.000 1.109 263 D CB 0.809 41.586 40.800 -0.039 0.000 1.428 263 D HN -0.030 nan 8.370 nan 0.000 0.586 264 A N -0.517 122.285 122.820 -0.030 0.000 2.125 264 A HA 0.185 4.505 4.320 0.001 0.000 0.219 264 A C 1.907 179.474 177.584 -0.029 0.000 1.156 264 A CA 1.987 54.010 52.037 -0.024 0.000 0.671 264 A CB -1.087 17.904 19.000 -0.014 0.000 0.794 264 A HN 0.676 nan 8.150 nan 0.000 0.459 265 A N -0.768 122.028 122.820 -0.041 0.000 2.208 265 A HA 0.093 4.413 4.320 0.001 0.000 0.209 265 A C 1.754 179.308 177.584 -0.050 0.000 1.161 265 A CA 1.007 53.015 52.037 -0.049 0.000 0.782 265 A CB -0.307 18.649 19.000 -0.074 0.000 0.816 265 A HN 0.647 nan 8.150 nan 0.000 0.477 266 E N 0.465 120.637 120.200 -0.048 0.000 2.038 266 E HA -0.191 4.159 4.350 0.001 0.000 0.195 266 E C 2.182 178.754 176.600 -0.046 0.000 1.000 266 E CA 1.253 57.621 56.400 -0.052 0.000 0.803 266 E CB -0.222 29.450 29.700 -0.045 0.000 0.750 266 E HN 0.556 nan 8.360 nan 0.000 0.448 267 A N 1.402 124.200 122.820 -0.036 0.000 1.865 267 A HA -0.124 4.197 4.320 0.001 0.000 0.217 267 A C -0.226 177.338 177.584 -0.033 0.000 1.191 267 A CA 1.829 53.847 52.037 -0.031 0.000 0.623 267 A CB -1.672 17.314 19.000 -0.024 0.000 0.826 267 A HN 0.368 nan 8.150 nan 0.000 0.444 268 P HA -0.119 nan 4.420 nan 0.000 0.219 268 P C 1.746 179.025 177.300 -0.035 0.000 1.150 268 P CA 0.689 63.772 63.100 -0.028 0.000 0.814 268 P CB -0.186 31.501 31.700 -0.021 0.000 0.787 269 L N 0.388 121.586 121.223 -0.042 0.000 2.017 269 L HA -0.103 4.237 4.340 0.001 0.000 0.208 269 L C 2.258 179.093 176.870 -0.058 0.000 1.073 269 L CA 2.406 57.217 54.840 -0.048 0.000 0.745 269 L CB -1.679 40.347 42.059 -0.054 0.000 0.894 269 L HN -0.062 nan 8.230 nan 0.000 0.432 270 A N -0.091 122.693 122.820 -0.060 0.000 1.908 270 A HA -0.286 4.035 4.320 0.001 0.000 0.218 270 A C 2.130 179.678 177.584 -0.060 0.000 1.181 270 A CA 1.914 53.912 52.037 -0.064 0.000 0.627 270 A CB -0.654 18.312 19.000 -0.056 0.000 0.818 270 A HN 0.586 nan 8.150 nan 0.000 0.445 271 E N 0.205 120.376 120.200 -0.050 0.000 2.058 271 E HA -0.167 4.183 4.350 0.001 0.000 0.194 271 E C 1.740 178.308 176.600 -0.055 0.000 0.997 271 E CA 1.500 57.871 56.400 -0.047 0.000 0.801 271 E CB -0.281 29.398 29.700 -0.036 0.000 0.746 271 E HN 0.477 nan 8.360 nan 0.000 0.450 272 I N 0.790 121.327 120.570 -0.055 0.000 2.252 272 I HA -0.165 4.005 4.170 0.001 0.000 0.245 272 I C 2.357 178.424 176.117 -0.083 0.000 1.102 272 I CA 1.259 62.519 61.300 -0.066 0.000 1.385 272 I CB -1.621 36.344 38.000 -0.059 0.000 1.064 272 I HN 0.215 nan 8.210 nan 0.000 0.414 273 A N 0.799 123.570 122.820 -0.081 0.000 1.892 273 A HA -0.251 4.070 4.320 0.001 0.000 0.218 273 A C 2.003 179.528 177.584 -0.099 0.000 1.188 273 A CA 2.199 54.181 52.037 -0.093 0.000 0.631 273 A CB -0.675 18.268 19.000 -0.096 0.000 0.822 273 A HN 0.358 nan 8.150 nan 0.000 0.447 274 D N -0.653 119.694 120.400 -0.089 0.000 2.144 274 D HA -0.129 4.512 4.640 0.001 0.000 0.199 274 D C 2.219 178.469 176.300 -0.084 0.000 0.984 274 D CA 1.341 55.289 54.000 -0.086 0.000 0.834 274 D CB -0.391 40.366 40.800 -0.071 0.000 0.955 274 D HN 0.635 nan 8.370 nan 0.000 0.465 275 Q N -0.117 119.634 119.800 -0.082 0.000 2.084 275 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 275 Q C 2.408 178.349 176.000 -0.098 0.000 0.978 275 Q CA 0.761 56.514 55.803 -0.084 0.000 0.844 275 Q CB 0.031 28.719 28.738 -0.083 0.000 0.898 275 Q HN 0.353 nan 8.270 nan 0.000 0.426 276 I N 0.392 120.896 120.570 -0.111 0.000 2.252 276 I HA -0.224 3.947 4.170 0.001 0.000 0.245 276 I C 2.391 178.443 176.117 -0.108 0.000 1.102 276 I CA 0.834 62.062 61.300 -0.121 0.000 1.385 276 I CB -0.343 37.578 38.000 -0.132 0.000 1.064 276 I HN 0.125 nan 8.210 nan 0.000 0.414 277 A N 0.845 123.600 122.820 -0.110 0.000 1.933 277 A HA -0.151 4.169 4.320 0.001 0.000 0.218 277 A C 2.546 180.072 177.584 -0.096 0.000 1.175 277 A CA 1.758 53.725 52.037 -0.115 0.000 0.628 277 A CB -0.811 18.108 19.000 -0.135 0.000 0.814 277 A HN 0.418 nan 8.150 nan 0.000 0.444 278 A N -0.048 122.720 122.820 -0.087 0.000 1.978 278 A HA -0.165 4.155 4.320 0.001 0.000 0.220 278 A C 1.998 179.541 177.584 -0.068 0.000 1.170 278 A CA 1.750 53.743 52.037 -0.073 0.000 0.636 278 A CB -0.397 18.563 19.000 -0.067 0.000 0.810 278 A HN 0.567 nan 8.150 nan 0.000 0.448 279 K N -1.676 118.679 120.400 -0.075 0.000 2.486 279 K HA 0.188 4.509 4.320 0.001 0.000 0.194 279 K C 1.081 177.643 176.600 -0.062 0.000 1.033 279 K CA 0.520 56.765 56.287 -0.070 0.000 1.004 279 K CB -0.022 32.428 32.500 -0.083 0.000 0.798 279 K HN 0.671 nan 8.250 nan 0.000 0.495 280 G N 0.555 109.316 108.800 -0.064 0.000 2.192 280 G HA2 -0.209 3.751 3.960 0.001 0.000 0.193 280 G HA3 -0.209 3.751 3.960 0.001 0.000 0.193 280 G C 0.173 175.043 174.900 -0.051 0.000 0.999 280 G CA -0.158 44.909 45.100 -0.054 0.000 0.659 280 G HN 0.425 nan 8.290 nan 0.000 0.503 281 A N 0.158 122.942 122.820 -0.060 0.000 2.332 281 A HA 0.691 5.012 4.320 0.001 0.000 0.258 281 A C 0.659 178.205 177.584 -0.063 0.000 1.087 281 A CA 0.946 52.957 52.037 -0.044 0.000 0.802 281 A CB 0.391 19.360 19.000 -0.050 0.000 1.042 281 A HN 0.717 nan 8.150 nan 0.000 0.489 282 T N 1.657 116.193 114.554 -0.029 0.000 2.727 282 T HA 0.493 4.844 4.350 0.001 0.000 0.298 282 T C -0.471 174.177 174.700 -0.086 0.000 0.942 282 T CA -0.045 62.010 62.100 -0.075 0.000 0.997 282 T CB -0.067 68.823 68.868 0.037 0.000 0.917 282 T HN 0.459 nan 8.240 nan 0.000 0.487 283 V N 4.666 124.408 119.914 -0.287 0.000 2.709 283 V HA 0.660 4.780 4.120 0.001 0.000 0.308 283 V C -0.962 174.849 176.094 -0.472 0.000 1.062 283 V CA -1.028 61.140 62.300 -0.220 0.000 0.901 283 V CB 1.681 33.411 31.823 -0.155 0.000 1.003 283 V HN 0.732 nan 8.190 nan 0.000 0.425 284 F N 1.757 121.609 119.950 -0.163 0.000 2.588 284 F HA 0.934 5.462 4.527 0.001 0.000 0.314 284 F C 0.257 175.881 175.800 -0.294 0.000 1.069 284 F CA -0.648 57.211 58.000 -0.234 0.000 0.931 284 F CB 2.370 41.184 39.000 -0.310 0.000 1.260 284 F HN 0.670 nan 8.300 nan 0.000 0.465 285 A N -0.029 122.714 122.820 -0.128 0.000 2.547 285 A HA 0.576 4.896 4.320 0.001 0.000 0.297 285 A C -0.409 177.018 177.584 -0.261 0.000 1.056 285 A CA -0.632 51.270 52.037 -0.225 0.000 0.688 285 A CB 1.023 19.928 19.000 -0.159 0.000 1.282 285 A HN 0.847 nan 8.150 nan 0.000 0.400 286 T N -0.694 113.654 114.554 -0.344 0.000 4.099 286 T HA 0.491 4.841 4.350 0.001 0.000 0.223 286 T C 0.088 174.438 174.700 -0.583 0.000 0.968 286 T CA 0.383 62.256 62.100 -0.378 0.000 0.966 286 T CB -0.805 67.872 68.868 -0.318 0.000 1.328 286 T HN 1.524 nan 8.240 nan 0.000 0.783 287 T N -0.941 113.450 114.554 -0.272 0.000 3.047 287 T HA 0.539 4.889 4.350 0.001 0.000 0.340 287 T C 1.018 175.744 174.700 0.043 0.000 1.421 287 T CA -0.015 62.001 62.100 -0.140 0.000 1.090 287 T CB 1.126 69.914 68.868 -0.133 0.000 1.292 287 T HN 0.234 nan 8.240 nan 0.000 0.480 288 G N 1.923 110.792 108.800 0.116 0.000 2.920 288 G HA2 0.048 4.008 3.960 0.001 0.000 0.208 288 G HA3 0.048 4.008 3.960 0.001 0.000 0.208 288 G C 1.166 176.079 174.900 0.022 0.000 1.159 288 G CA -0.080 45.064 45.100 0.074 0.000 0.784 288 G HN 0.766 nan 8.290 nan 0.000 0.535 289 R N 0.130 120.632 120.500 0.003 0.000 2.307 289 R HA 0.078 4.418 4.340 0.001 0.000 0.199 289 R C 0.863 177.146 176.300 -0.028 0.000 1.000 289 R CA 0.098 56.190 56.100 -0.014 0.000 1.023 289 R CB -0.129 30.158 30.300 -0.021 0.000 0.908 289 R HN 0.376 nan 8.270 nan 0.000 0.473 290 V N -0.479 119.413 119.914 -0.037 0.000 2.637 290 V HA 0.102 4.223 4.120 0.001 0.000 0.296 290 V C 1.221 177.287 176.094 -0.046 0.000 1.046 290 V CA 0.067 62.336 62.300 -0.053 0.000 1.066 290 V CB 1.475 33.254 31.823 -0.073 0.000 0.968 290 V HN 0.198 nan 8.190 nan 0.000 0.483 291 T N 0.383 114.906 114.554 -0.051 0.000 2.985 291 T HA 0.281 4.631 4.350 0.001 0.000 0.254 291 T C 1.318 175.984 174.700 -0.058 0.000 1.021 291 T CA -0.197 61.875 62.100 -0.046 0.000 0.957 291 T CB 0.258 69.103 68.868 -0.039 0.000 1.047 291 T HN 0.621 nan 8.240 nan 0.000 0.511 292 R N 1.125 121.580 120.500 -0.074 0.000 2.302 292 R HA 0.579 4.920 4.340 0.001 0.000 0.187 292 R C 1.268 177.494 176.300 -0.123 0.000 0.904 292 R CA 0.624 56.672 56.100 -0.088 0.000 1.105 292 R CB -0.658 29.593 30.300 -0.082 0.000 1.239 292 R HN 0.426 nan 8.270 nan 0.000 0.620 293 A N 2.467 125.206 122.820 -0.135 0.000 2.429 293 A HA 0.277 4.598 4.320 0.001 0.000 0.242 293 A C 0.080 177.544 177.584 -0.199 0.000 1.088 293 A CA -0.023 51.898 52.037 -0.192 0.000 0.784 293 A CB 0.265 19.164 19.000 -0.168 0.000 1.038 293 A HN 0.129 nan 8.150 nan 0.000 0.501 294 R N -0.169 120.147 120.500 -0.308 0.000 2.457 294 R HA 0.452 4.792 4.340 0.001 0.000 0.284 294 R C -0.957 175.292 176.300 -0.086 0.000 1.024 294 R CA -0.658 55.306 56.100 -0.226 0.000 1.025 294 R CB 1.184 31.259 30.300 -0.374 0.000 1.063 294 R HN 0.460 nan 8.270 nan 0.000 0.493 295 V N 4.348 124.254 119.914 -0.013 0.000 2.498 295 V HA 0.225 4.346 4.120 0.001 0.000 0.279 295 V C 0.300 176.413 176.094 0.032 0.000 1.048 295 V CA -0.455 61.854 62.300 0.015 0.000 0.967 295 V CB 1.113 32.962 31.823 0.043 0.000 0.988 295 V HN 0.495 nan 8.190 nan 0.000 0.473 296 L N 3.825 125.010 121.223 -0.064 0.000 2.295 296 L HA 0.452 4.792 4.340 0.001 0.000 0.285 296 L C 0.574 177.542 176.870 0.163 0.000 1.035 296 L CA -0.294 54.408 54.840 -0.230 0.000 0.806 296 L CB 1.378 42.864 42.059 -0.955 0.000 1.214 296 L HN 0.688 nan 8.230 nan 0.000 0.426 297 E N 4.106 124.485 120.200 0.300 0.000 2.442 297 E HA 0.036 4.387 4.350 0.001 0.000 0.262 297 E C -1.022 175.877 176.600 0.499 0.000 1.004 297 E CA 0.038 56.618 56.400 0.301 0.000 0.928 297 E CB 0.446 30.289 29.700 0.240 0.000 0.937 297 E HN 0.539 nan 8.360 nan 0.000 0.446 298 H N 0.235 119.447 119.070 0.237 0.000 3.037 298 H HA 0.417 4.974 4.556 0.001 0.000 0.355 298 H C -1.452 173.958 175.328 0.136 0.000 1.263 298 H CA -1.008 55.174 56.048 0.225 0.000 1.129 298 H CB 0.633 30.522 29.762 0.212 0.000 1.861 298 H HN 0.198 nan 8.280 nan 0.000 0.546 299 V N 3.108 123.147 119.914 0.208 0.000 2.357 299 V HA 0.315 4.436 4.120 0.001 0.000 0.284 299 V C 0.336 176.535 176.094 0.174 0.000 1.018 299 V CA -0.880 61.495 62.300 0.124 0.000 0.841 299 V CB 1.063 32.941 31.823 0.091 0.000 0.991 299 V HN 0.571 nan 8.190 nan 0.000 0.437 300 R N 2.514 123.108 120.500 0.157 0.000 2.615 300 R HA 0.341 4.681 4.340 0.001 0.000 0.270 300 R C 1.256 177.625 176.300 0.115 0.000 1.081 300 R CA 0.124 56.315 56.100 0.151 0.000 1.154 300 R CB 1.017 31.397 30.300 0.134 0.000 1.063 300 R HN 0.822 nan 8.270 nan 0.000 0.519 301 S N -1.088 114.682 115.700 0.116 0.000 2.526 301 S HA 0.170 4.640 4.470 0.001 0.000 0.220 301 S C 1.154 175.818 174.600 0.107 0.000 1.017 301 S CA 0.412 58.679 58.200 0.112 0.000 0.930 301 S CB 0.659 63.938 63.200 0.132 0.000 0.856 301 S HN 0.841 nan 8.310 nan 0.000 0.497 302 G N 0.570 109.432 108.800 0.103 0.000 2.238 302 G HA2 -0.155 3.805 3.960 0.001 0.000 0.217 302 G HA3 -0.155 3.805 3.960 0.001 0.000 0.217 302 G C -0.121 174.869 174.900 0.149 0.000 0.996 302 G CA 0.128 45.290 45.100 0.103 0.000 0.632 302 G HN 0.790 nan 8.290 nan 0.000 0.503 303 H N -0.751 118.352 119.070 0.056 0.000 3.038 303 H HA 0.577 5.134 4.556 0.001 0.000 0.362 303 H C 1.147 176.514 175.328 0.064 0.000 1.167 303 H CA 0.355 56.436 56.048 0.054 0.000 1.197 303 H CB 1.703 31.497 29.762 0.053 0.000 1.840 303 H HN 0.395 nan 8.280 nan 0.000 0.540 304 A N 4.376 127.099 122.820 -0.162 0.000 1.927 304 A HA -0.162 4.159 4.320 0.001 0.000 0.220 304 A C 2.185 179.879 177.584 0.184 0.000 1.185 304 A CA 1.610 53.642 52.037 -0.008 0.000 0.639 304 A CB -0.549 18.388 19.000 -0.105 0.000 0.820 304 A HN 0.667 nan 8.150 nan 0.000 0.451 305 L N -0.295 121.198 121.223 0.452 0.000 2.291 305 L HA -0.089 4.251 4.340 0.001 0.000 0.214 305 L C 2.455 179.539 176.870 0.358 0.000 1.120 305 L CA 1.511 56.581 54.840 0.384 0.000 0.799 305 L CB -0.465 41.800 42.059 0.343 0.000 0.925 305 L HN 0.652 nan 8.230 nan 0.000 0.446 306 T N -6.091 108.639 114.554 0.294 0.000 3.044 306 T HA 0.009 4.359 4.350 0.001 0.000 0.250 306 T C 1.279 176.117 174.700 0.230 0.000 1.081 306 T CA -0.060 62.185 62.100 0.241 0.000 1.040 306 T CB 0.009 68.971 68.868 0.157 0.000 0.962 306 T HN 0.055 nan 8.240 nan 0.000 0.506 307 D N 2.850 123.366 120.400 0.194 0.000 2.123 307 D HA -0.032 4.609 4.640 0.001 0.000 0.196 307 D C -0.689 175.698 176.300 0.145 0.000 0.992 307 D CA 0.893 54.981 54.000 0.148 0.000 0.833 307 D CB -1.342 39.519 40.800 0.102 0.000 0.954 307 D HN 0.340 nan 8.370 nan 0.000 0.455 308 P HA -0.090 nan 4.420 nan 0.000 0.218 308 P C 1.700 179.098 177.300 0.164 0.000 1.148 308 P CA 0.752 63.875 63.100 0.038 0.000 0.822 308 P CB -0.012 31.514 31.700 -0.290 0.000 0.784 309 L N -1.142 120.258 121.223 0.295 0.000 2.046 309 L HA -0.187 4.153 4.340 0.001 0.000 0.208 309 L C 2.609 179.598 176.870 0.198 0.000 1.077 309 L CA 1.710 56.725 54.840 0.292 0.000 0.747 309 L CB -1.141 41.077 42.059 0.265 0.000 0.896 309 L HN 0.074 nan 8.230 nan 0.000 0.432 310 S N 0.275 116.082 115.700 0.178 0.000 2.353 310 S HA -0.176 4.295 4.470 0.001 0.000 0.222 310 S C 2.007 176.705 174.600 0.164 0.000 1.035 310 S CA 1.355 59.648 58.200 0.155 0.000 1.025 310 S CB -0.264 63.032 63.200 0.160 0.000 0.902 310 S HN 0.310 nan 8.310 nan 0.000 0.440 311 L N 0.405 121.758 121.223 0.217 0.000 2.042 311 L HA -0.088 4.253 4.340 0.001 0.000 0.210 311 L C 2.505 179.561 176.870 0.311 0.000 1.076 311 L CA 1.152 56.197 54.840 0.341 0.000 0.749 311 L CB -0.607 41.723 42.059 0.451 0.000 0.893 311 L HN 0.343 nan 8.230 nan 0.000 0.432 312 I N -0.569 120.062 120.570 0.102 0.000 2.315 312 I HA -0.187 3.983 4.170 0.001 0.000 0.248 312 I C 2.258 178.174 176.117 -0.336 0.000 1.117 312 I CA 1.141 62.327 61.300 -0.191 0.000 1.404 312 I CB -0.040 37.708 38.000 -0.419 0.000 1.071 312 I HN -0.109 nan 8.210 nan 0.000 0.419 313 V N -0.120 119.746 119.914 -0.080 0.000 2.295 313 V HA -0.286 3.834 4.120 0.001 0.000 0.246 313 V C 2.561 178.634 176.094 -0.035 0.000 1.049 313 V CA 2.150 64.480 62.300 0.049 0.000 1.024 313 V CB -0.946 30.953 31.823 0.127 0.000 0.648 313 V HN 0.428 nan 8.190 nan 0.000 0.447 314 S N -0.265 115.345 115.700 -0.149 0.000 2.370 314 S HA -0.210 4.261 4.470 0.001 0.000 0.226 314 S C 1.772 175.966 174.600 -0.678 0.000 1.033 314 S CA 1.935 59.829 58.200 -0.509 0.000 1.011 314 S CB -0.502 62.279 63.200 -0.699 0.000 0.852 314 S HN 0.612 nan 8.310 nan 0.000 0.457 315 F N 1.645 121.331 119.950 -0.441 0.000 2.102 315 F HA -0.183 4.345 4.527 0.001 0.000 0.298 315 F C 1.978 177.783 175.800 0.009 0.000 1.105 315 F CA 1.361 59.309 58.000 -0.087 0.000 1.239 315 F CB -0.531 38.611 39.000 0.237 0.000 0.991 315 F HN 0.131 nan 8.300 nan 0.000 0.474 316 Y N 0.359 120.669 120.300 0.017 0.000 2.165 316 Y HA -0.121 4.429 4.550 0.001 0.000 0.286 316 Y C 2.330 178.133 175.900 -0.163 0.000 1.155 316 Y CA 0.717 58.775 58.100 -0.070 0.000 1.164 316 Y CB -1.610 36.881 38.460 0.051 0.000 0.978 316 Y HN 0.069 nan 8.280 nan 0.000 0.513 320 E N 1.805 122.006 120.200 0.002 0.000 2.051 320 E HA -0.194 4.156 4.350 0.001 0.000 0.192 320 E C 2.067 178.680 176.600 0.023 0.000 0.991 320 E CA 1.968 58.375 56.400 0.011 0.000 0.799 320 E CB 0.007 29.703 29.700 -0.007 0.000 0.748 320 E HN 0.593 nan 8.360 nan 0.000 0.449 321 A N 0.595 123.430 122.820 0.025 0.000 1.902 321 A HA -0.181 4.140 4.320 0.001 0.000 0.217 321 A C 2.137 179.756 177.584 0.059 0.000 1.181 321 A CA 1.436 53.489 52.037 0.027 0.000 0.623 321 A CB -0.969 18.042 19.000 0.019 0.000 0.818 321 A HN 0.432 nan 8.150 nan 0.000 0.443 322 F N 1.102 121.031 119.950 -0.035 0.000 2.102 322 F HA -0.084 4.444 4.527 0.001 0.000 0.298 322 F C 2.489 178.273 175.800 -0.026 0.000 1.105 322 F CA 1.367 59.358 58.000 -0.016 0.000 1.239 322 F CB -0.574 38.433 39.000 0.011 0.000 0.991 322 F HN 0.246 nan 8.300 nan 0.000 0.474 323 A N -0.379 122.402 122.820 -0.066 0.000 1.877 323 A HA -0.171 4.150 4.320 0.001 0.000 0.216 323 A C 2.376 179.843 177.584 -0.194 0.000 1.186 323 A CA 2.100 54.026 52.037 -0.186 0.000 0.620 323 A CB -1.387 17.595 19.000 -0.030 0.000 0.822 323 A HN 0.458 nan 8.150 nan 0.000 0.443 324 S N -0.390 115.244 115.700 -0.110 0.000 2.370 324 S HA -0.183 4.288 4.470 0.001 0.000 0.226 324 S C 1.842 176.371 174.600 -0.117 0.000 1.033 324 S CA 1.576 59.722 58.200 -0.090 0.000 1.011 324 S CB -0.346 62.825 63.200 -0.049 0.000 0.852 324 S HN 0.690 nan 8.310 nan 0.000 0.457 325 E N 0.512 120.629 120.200 -0.139 0.000 2.160 325 E HA -0.094 4.256 4.350 0.001 0.000 0.195 325 E C 1.645 178.135 176.600 -0.183 0.000 0.991 325 E CA 0.793 57.109 56.400 -0.140 0.000 0.810 325 E CB -0.034 29.588 29.700 -0.129 0.000 0.742 325 E HN 0.332 nan 8.360 nan 0.000 0.466 326 R N -0.783 119.546 120.500 -0.284 0.000 2.466 326 R HA 0.125 4.465 4.340 0.001 0.000 0.279 326 R C 0.868 177.050 176.300 -0.196 0.000 0.976 326 R CA 0.413 56.343 56.100 -0.283 0.000 1.081 326 R CB 0.786 30.795 30.300 -0.485 0.000 1.215 326 R HN 0.228 nan 8.270 nan 0.000 0.546 327 G N 1.356 110.065 108.800 -0.151 0.000 2.189 327 G HA2 -0.303 3.658 3.960 0.001 0.000 0.267 327 G HA3 -0.303 3.658 3.960 0.001 0.000 0.267 327 G C 0.288 175.130 174.900 -0.097 0.000 0.975 327 G CA -0.023 45.014 45.100 -0.105 0.000 0.644 327 G HN 0.303 nan 8.290 nan 0.000 0.537 328 I N 1.511 122.005 120.570 -0.126 0.000 2.452 328 I HA 0.226 4.396 4.170 0.001 0.000 0.287 328 I C -0.132 175.939 176.117 -0.076 0.000 1.079 328 I CA -0.331 60.907 61.300 -0.103 0.000 1.387 328 I CB 0.959 38.881 38.000 -0.130 0.000 1.404 328 I HN 0.023 nan 8.210 nan 0.000 0.522 329 D N 9.515 129.883 120.400 -0.054 0.000 2.373 329 D HA 0.250 4.890 4.640 0.001 0.000 0.227 329 D C -1.718 174.559 176.300 -0.038 0.000 1.091 329 D CA -2.261 51.715 54.000 -0.039 0.000 0.840 329 D CB 1.930 42.714 40.800 -0.026 0.000 1.060 329 D HN 0.173 nan 8.370 nan 0.000 0.502 330 P HA -0.069 nan 4.420 nan 0.000 0.218 330 P C 0.305 177.587 177.300 -0.030 0.000 1.146 330 P CA 0.967 64.045 63.100 -0.037 0.000 0.813 330 P CB 0.397 32.077 31.700 -0.034 0.000 0.778 331 D N -1.668 118.716 120.400 -0.026 0.000 2.363 331 D HA 0.249 4.889 4.640 0.001 0.000 0.214 331 D C 0.749 177.037 176.300 -0.019 0.000 1.093 331 D CA 0.090 54.077 54.000 -0.021 0.000 0.837 331 D CB 0.636 41.423 40.800 -0.021 0.000 0.948 331 D HN 0.119 nan 8.370 nan 0.000 0.507 332 A N 0.000 122.807 122.820 -0.021 0.000 2.254 332 A HA 0.000 4.320 4.320 0.001 0.000 0.244 332 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 332 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486