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 3bfd_1_A DATA FIRST_RESID 25 DATA SEQUENCE DVQQVQKKLA ALEKQSGGRL GVALINTADN SQVXLYRADE RFAMcSTSKV DATA SEQUENCE MTAAAVLKQS ETHDGILQQK MTIKKADLTN WNPVTEKYVG NTMTLAELSA DATA SEQUENCE ATLQYSDNTA MNKLLAHLGG PGNVTAFARS IGDTTFRLDR KEPELNTAIP DATA SEQUENCE GDERDTTSPL AMAKSLRKLT LGDALAGPQR AQLVDWLKGN TTGGQSIRAG DATA SEQUENCE LPAHWVVGDK TGAcXDYGTT NDIAVIWPXE DRAPLVLVTY FTQPQQDAKW DATA SEQUENCE RKDVLAAAAK IVTEGK 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.308 176.300 0.013 0.000 2.045 25 D CA 0.000 54.007 54.000 0.012 0.000 0.868 25 D CB 0.000 40.806 40.800 0.011 0.000 0.688 26 V N 0.344 120.266 119.914 0.014 0.000 2.809 26 V HA -0.156 3.964 4.120 -0.001 0.000 0.256 26 V C 2.274 178.381 176.094 0.022 0.000 1.080 26 V CA 1.679 63.989 62.300 0.017 0.000 1.102 26 V CB -0.677 31.155 31.823 0.016 0.000 0.705 26 V HN 0.506 nan 8.190 nan 0.000 0.475 27 Q N -0.478 119.334 119.800 0.020 0.000 2.212 27 Q HA -0.102 4.237 4.340 -0.001 0.000 0.199 27 Q C 2.293 178.307 176.000 0.022 0.000 0.950 27 Q CA 0.879 56.697 55.803 0.024 0.000 0.863 27 Q CB 0.010 28.760 28.738 0.020 0.000 0.944 27 Q HN 0.692 nan 8.270 nan 0.000 0.465 28 Q N -0.199 119.610 119.800 0.015 0.000 2.297 28 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 28 Q C 2.087 178.089 176.000 0.004 0.000 0.962 28 Q CA 0.766 56.575 55.803 0.009 0.000 0.879 28 Q CB 0.209 28.950 28.738 0.005 0.000 0.947 28 Q HN 0.157 nan 8.270 nan 0.000 0.462 29 V N 0.983 120.901 119.914 0.007 0.000 2.307 29 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 29 V C 2.281 178.374 176.094 -0.001 0.000 1.045 29 V CA 1.570 63.868 62.300 -0.002 0.000 1.024 29 V CB -0.383 31.444 31.823 0.007 0.000 0.651 29 V HN 0.350 nan 8.190 nan 0.000 0.449 30 Q N -0.042 119.779 119.800 0.035 0.000 2.050 30 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 30 Q C 2.355 178.393 176.000 0.062 0.000 0.980 30 Q CA 1.287 57.139 55.803 0.082 0.000 0.840 30 Q CB -0.422 28.378 28.738 0.104 0.000 0.898 30 Q HN 0.519 nan 8.270 nan 0.000 0.424 31 K N 1.081 121.505 120.400 0.039 0.000 2.063 31 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 31 K C 2.018 178.617 176.600 -0.002 0.000 1.048 31 K CA 1.125 57.429 56.287 0.030 0.000 0.928 31 K CB -0.233 32.280 32.500 0.021 0.000 0.713 31 K HN 0.226 nan 8.250 nan 0.000 0.442 32 K N 0.776 121.161 120.400 -0.025 0.000 2.057 32 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 32 K C 2.344 178.879 176.600 -0.108 0.000 1.050 32 K CA 0.826 57.081 56.287 -0.053 0.000 0.935 32 K CB -0.165 32.305 32.500 -0.049 0.000 0.715 32 K HN 0.027 nan 8.250 nan 0.000 0.439 33 L N 0.534 121.653 121.223 -0.173 0.000 2.046 33 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 33 L C 2.607 179.221 176.870 -0.428 0.000 1.077 33 L CA 1.116 55.725 54.840 -0.385 0.000 0.747 33 L CB -0.599 41.093 42.059 -0.611 0.000 0.896 33 L HN 0.225 nan 8.230 nan 0.000 0.432 34 A N 0.011 122.709 122.820 -0.203 0.000 1.902 34 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 34 A C 2.520 180.112 177.584 0.014 0.000 1.181 34 A CA 1.722 53.779 52.037 0.033 0.000 0.623 34 A CB -0.639 18.462 19.000 0.169 0.000 0.818 34 A HN 0.412 nan 8.150 nan 0.000 0.443 35 A N -0.520 122.290 122.820 -0.017 0.000 1.902 35 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 35 A C 2.122 179.692 177.584 -0.023 0.000 1.181 35 A CA 1.695 53.728 52.037 -0.008 0.000 0.623 35 A CB -0.608 18.383 19.000 -0.015 0.000 0.818 35 A HN 0.698 nan 8.150 nan 0.000 0.443 36 L N 0.178 121.360 121.223 -0.068 0.000 2.046 36 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 36 L C 2.257 179.101 176.870 -0.043 0.000 1.077 36 L CA 2.726 57.518 54.840 -0.081 0.000 0.747 36 L CB -0.657 41.321 42.059 -0.135 0.000 0.896 36 L HN 0.615 nan 8.230 nan 0.000 0.432 37 E N -0.437 119.752 120.200 -0.018 0.000 2.051 37 E HA -0.317 4.032 4.350 -0.001 0.000 0.192 37 E C 2.282 178.964 176.600 0.136 0.000 0.991 37 E CA 1.503 57.971 56.400 0.112 0.000 0.799 37 E CB -0.152 29.666 29.700 0.196 0.000 0.748 37 E HN 0.528 nan 8.360 nan 0.000 0.449 38 K N 0.280 120.739 120.400 0.098 0.000 2.063 38 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 38 K C 2.210 178.854 176.600 0.074 0.000 1.048 38 K CA 1.868 58.209 56.287 0.089 0.000 0.928 38 K CB 0.006 32.546 32.500 0.067 0.000 0.713 38 K HN 0.153 nan 8.250 nan 0.000 0.442 39 Q N -0.105 119.723 119.800 0.048 0.000 2.224 39 Q HA -0.109 4.230 4.340 -0.001 0.000 0.203 39 Q C 2.079 178.110 176.000 0.050 0.000 0.970 39 Q CA 1.620 57.443 55.803 0.034 0.000 0.865 39 Q CB 0.095 28.835 28.738 0.004 0.000 0.922 39 Q HN 0.477 nan 8.270 nan 0.000 0.445 40 S N -1.258 114.486 115.700 0.074 0.000 2.436 40 S HA 0.052 4.521 4.470 -0.001 0.000 0.228 40 S C 1.666 176.415 174.600 0.249 0.000 1.014 40 S CA 0.648 58.924 58.200 0.126 0.000 0.950 40 S CB 0.089 63.337 63.200 0.080 0.000 0.784 40 S HN 0.515 nan 8.310 nan 0.000 0.504 41 G N 0.303 109.229 108.800 0.209 0.000 2.179 41 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.260 41 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.260 41 G C 0.403 175.416 174.900 0.188 0.000 0.977 41 G CA 0.207 45.411 45.100 0.173 0.000 0.641 41 G HN 1.153 nan 8.290 nan 0.000 0.533 42 G N -1.099 107.885 108.800 0.307 0.000 3.209 42 G HA2 0.700 4.660 3.960 -0.001 0.000 0.236 42 G HA3 0.700 4.660 3.960 -0.001 0.000 0.236 42 G C -0.463 174.533 174.900 0.160 0.000 1.329 42 G CA -0.281 44.869 45.100 0.084 0.000 1.015 42 G HN 0.572 nan 8.290 nan 0.000 0.571 43 R N -0.479 120.024 120.500 0.005 0.000 2.343 43 R HA 0.566 4.906 4.340 -0.001 0.000 0.320 43 R C -1.527 175.070 176.300 0.495 0.000 0.956 43 R CA -0.610 55.620 56.100 0.216 0.000 0.836 43 R CB 1.246 31.585 30.300 0.066 0.000 1.151 43 R HN 0.342 nan 8.270 nan 0.000 0.450 44 L N 3.461 125.048 121.223 0.607 0.000 2.317 44 L HA 0.693 5.033 4.340 -0.001 0.000 0.281 44 L C -0.602 176.589 176.870 0.535 0.000 1.024 44 L CA -0.008 55.186 54.840 0.589 0.000 0.810 44 L CB 1.984 44.270 42.059 0.379 0.000 1.240 44 L HN 0.745 nan 8.230 nan 0.000 0.427 45 G N 4.530 113.399 108.800 0.114 0.000 2.626 45 G HA2 0.628 4.588 3.960 -0.001 0.000 0.304 45 G HA3 0.628 4.588 3.960 -0.001 0.000 0.304 45 G C -1.821 173.001 174.900 -0.131 0.000 1.385 45 G CA -0.373 44.655 45.100 -0.120 0.000 0.957 45 G HN 0.537 nan 8.290 nan 0.000 0.504 46 V N 0.740 120.667 119.914 0.022 0.000 2.841 46 V HA 0.880 4.999 4.120 -0.001 0.000 0.310 46 V C -0.141 175.935 176.094 -0.029 0.000 1.090 46 V CA -0.799 61.478 62.300 -0.038 0.000 0.930 46 V CB 1.862 33.687 31.823 0.004 0.000 1.014 46 V HN 1.271 nan 8.190 nan 0.000 0.425 47 A N 4.336 127.101 122.820 -0.091 0.000 2.442 47 A HA 0.824 5.144 4.320 -0.001 0.000 0.284 47 A C -1.597 175.938 177.584 -0.082 0.000 1.058 47 A CA -0.353 51.640 52.037 -0.072 0.000 0.738 47 A CB 1.327 20.270 19.000 -0.095 0.000 1.242 47 A HN 0.955 nan 8.150 nan 0.000 0.421 48 L N 3.512 124.702 121.223 -0.055 0.000 2.333 48 L HA 0.797 5.137 4.340 -0.001 0.000 0.280 48 L C -1.214 175.621 176.870 -0.059 0.000 1.004 48 L CA -0.353 54.450 54.840 -0.061 0.000 0.820 48 L CB 1.199 43.232 42.059 -0.043 0.000 1.247 48 L HN 0.589 nan 8.230 nan 0.000 0.416 49 I N 4.735 125.259 120.570 -0.077 0.000 2.389 49 I HA 0.353 4.523 4.170 -0.001 0.000 0.288 49 I C -0.482 175.581 176.117 -0.091 0.000 0.999 49 I CA -0.596 60.659 61.300 -0.074 0.000 1.129 49 I CB 1.545 39.498 38.000 -0.078 0.000 1.288 49 I HN 0.583 nan 8.210 nan 0.000 0.444 50 N N 4.473 123.127 118.700 -0.076 0.000 2.462 50 N HA 0.079 4.818 4.740 -0.001 0.000 0.242 50 N C 1.028 176.487 175.510 -0.084 0.000 1.010 50 N CA -0.218 52.779 53.050 -0.088 0.000 0.939 50 N CB 1.238 39.686 38.487 -0.065 0.000 1.127 50 N HN 0.709 nan 8.380 nan 0.000 0.509 51 T N 0.496 114.987 114.554 -0.105 0.000 3.098 51 T HA -0.006 4.344 4.350 -0.001 0.000 0.266 51 T C 1.598 176.259 174.700 -0.066 0.000 1.145 51 T CA 0.762 62.810 62.100 -0.086 0.000 1.092 51 T CB -0.031 68.776 68.868 -0.101 0.000 0.908 51 T HN 0.372 nan 8.240 nan 0.000 0.526 52 A N 2.765 125.544 122.820 -0.069 0.000 1.930 52 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 52 A C 1.937 179.498 177.584 -0.038 0.000 1.175 52 A CA 1.535 53.541 52.037 -0.051 0.000 0.627 52 A CB -0.273 18.695 19.000 -0.054 0.000 0.815 52 A HN 0.744 nan 8.150 nan 0.000 0.443 53 D N -3.931 116.446 120.400 -0.038 0.000 2.538 53 D HA 0.072 4.711 4.640 -0.001 0.000 0.241 53 D C 0.098 176.381 176.300 -0.029 0.000 1.297 53 D CA 0.138 54.120 54.000 -0.029 0.000 0.804 53 D CB -1.675 39.111 40.800 -0.023 0.000 1.122 53 D HN 0.482 nan 8.370 nan 0.000 0.519 54 N N 0.121 118.799 118.700 -0.037 0.000 2.753 54 N HA -0.205 4.535 4.740 -0.001 0.000 0.251 54 N C -0.391 175.101 175.510 -0.031 0.000 1.097 54 N CA 0.733 53.762 53.050 -0.036 0.000 0.786 54 N CB -1.075 37.394 38.487 -0.030 0.000 1.137 54 N HN 0.496 nan 8.380 nan 0.000 0.566 55 S N 0.042 115.724 115.700 -0.030 0.000 2.600 55 S HA 0.362 4.832 4.470 -0.001 0.000 0.265 55 S C 0.007 174.592 174.600 -0.026 0.000 1.325 55 S CA -0.207 57.979 58.200 -0.023 0.000 1.002 55 S CB 1.627 64.816 63.200 -0.019 0.000 0.921 55 S HN 0.233 nan 8.310 nan 0.000 0.554 56 Q N 0.062 119.851 119.800 -0.018 0.000 2.421 56 Q HA 0.744 5.084 4.340 -0.001 0.000 0.280 56 Q C -1.200 174.797 176.000 -0.005 0.000 1.085 56 Q CA -1.038 54.755 55.803 -0.018 0.000 0.807 56 Q CB 2.230 30.958 28.738 -0.017 0.000 1.405 56 Q HN 0.547 nan 8.270 nan 0.000 0.419 60 Y N 2.073 122.381 120.300 0.014 0.000 2.274 60 Y HA 0.394 4.944 4.550 -0.001 0.000 0.323 60 Y C 0.240 176.186 175.900 0.078 0.000 1.171 60 Y CA -0.610 57.514 58.100 0.041 0.000 1.163 60 Y CB 1.196 39.678 38.460 0.035 0.000 1.183 60 Y HN 0.620 nan 8.280 nan 0.000 0.424 61 R N 2.592 122.991 120.500 -0.168 0.000 3.741 61 R HA -0.283 4.057 4.340 -0.001 0.000 0.292 61 R C 1.058 177.447 176.300 0.149 0.000 1.176 61 R CA 0.774 56.879 56.100 0.007 0.000 0.794 61 R CB -1.510 28.879 30.300 0.148 0.000 1.213 61 R HN 0.671 nan 8.270 nan 0.000 0.494 62 A N 0.311 123.179 122.820 0.079 0.000 2.125 62 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 62 A C 1.402 179.037 177.584 0.085 0.000 1.156 62 A CA 1.504 53.582 52.037 0.069 0.000 0.671 62 A CB 0.029 19.047 19.000 0.030 0.000 0.794 62 A HN 0.322 nan 8.150 nan 0.000 0.459 63 D N -0.416 120.033 120.400 0.082 0.000 2.398 63 D HA 0.101 4.740 4.640 -0.001 0.000 0.210 63 D C 0.072 176.430 176.300 0.098 0.000 1.094 63 D CA 0.029 54.074 54.000 0.074 0.000 0.839 63 D CB 0.261 41.082 40.800 0.035 0.000 0.963 63 D HN 0.578 nan 8.370 nan 0.000 0.506 64 E N 0.945 121.240 120.200 0.157 0.000 2.349 64 E HA 0.276 4.626 4.350 -0.001 0.000 0.265 64 E C 0.203 176.923 176.600 0.201 0.000 1.064 64 E CA -0.318 56.152 56.400 0.117 0.000 0.886 64 E CB 1.526 31.270 29.700 0.074 0.000 1.036 64 E HN -0.133 nan 8.360 nan 0.000 0.413 65 R N 1.724 122.232 120.500 0.012 0.000 2.349 65 R HA 0.389 4.728 4.340 -0.001 0.000 0.299 65 R C -0.907 175.329 176.300 -0.108 0.000 1.027 65 R CA -0.201 55.933 56.100 0.057 0.000 0.958 65 R CB 0.569 30.854 30.300 -0.025 0.000 1.047 65 R HN 0.302 nan 8.270 nan 0.000 0.468 66 F N 0.170 120.124 119.950 0.008 0.000 2.588 66 F HA 0.437 4.963 4.527 -0.001 0.000 0.314 66 F C 0.188 175.865 175.800 -0.206 0.000 1.069 66 F CA -1.096 56.853 58.000 -0.085 0.000 0.931 66 F CB 1.607 40.576 39.000 -0.051 0.000 1.260 66 F HN 0.494 nan 8.300 nan 0.000 0.465 67 A N 3.019 125.805 122.820 -0.057 0.000 2.488 67 A HA 0.327 4.646 4.320 -0.001 0.000 0.249 67 A C 0.849 178.276 177.584 -0.262 0.000 1.083 67 A CA -0.197 51.760 52.037 -0.132 0.000 0.768 67 A CB 0.200 19.141 19.000 -0.098 0.000 1.017 67 A HN 0.966 nan 8.150 nan 0.000 0.496 68 M N 1.246 120.694 119.600 -0.253 0.000 2.319 68 M HA -0.019 4.460 4.480 -0.001 0.000 0.265 68 M C 1.095 177.276 176.300 -0.199 0.000 1.068 68 M CA 0.633 55.758 55.300 -0.292 0.000 1.118 68 M CB -0.851 31.672 32.600 -0.129 0.000 1.395 68 M HN 0.886 nan 8.290 nan 0.000 0.435 69 c N -1.007 117.511 118.600 -0.136 0.000 0.168 69 c HA -0.269 4.300 4.570 -0.001 0.000 0.017 69 c C 2.087 176.144 174.090 -0.055 0.000 0.171 69 c CA 0.634 56.907 56.329 -0.092 0.000 0.499 69 c CB -1.746 40.686 42.510 -0.130 0.000 3.212 69 c HN 0.545 nan 8.230 nan 0.000 1.118 70 S N 0.830 116.495 115.700 -0.057 0.000 2.555 70 S HA -0.067 4.402 4.470 -0.001 0.000 0.230 70 S C 1.623 176.240 174.600 0.028 0.000 0.978 70 S CA 1.480 59.671 58.200 -0.014 0.000 0.934 70 S CB -0.399 62.777 63.200 -0.040 0.000 0.766 70 S HN 0.970 nan 8.310 nan 0.000 0.533 71 T N 0.239 114.817 114.554 0.039 0.000 3.007 71 T HA -0.066 4.283 4.350 -0.001 0.000 0.270 71 T C 1.824 176.626 174.700 0.171 0.000 1.107 71 T CA 1.162 63.331 62.100 0.115 0.000 1.118 71 T CB -0.489 68.496 68.868 0.195 0.000 0.889 71 T HN 0.443 nan 8.240 nan 0.000 0.506 72 S N 1.254 117.051 115.700 0.161 0.000 2.507 72 S HA 0.035 4.504 4.470 -0.001 0.000 0.235 72 S C 1.828 176.568 174.600 0.233 0.000 0.988 72 S CA 0.267 58.630 58.200 0.272 0.000 0.944 72 S CB -0.439 62.865 63.200 0.175 0.000 0.762 72 S HN 0.581 nan 8.310 nan 0.000 0.526 73 K N 0.788 121.273 120.400 0.143 0.000 2.283 73 K HA 0.060 4.379 4.320 -0.001 0.000 0.202 73 K C 1.812 178.473 176.600 0.103 0.000 1.048 73 K CA 0.965 57.314 56.287 0.103 0.000 0.948 73 K CB -0.313 32.224 32.500 0.062 0.000 0.742 73 K HN 0.268 nan 8.250 nan 0.000 0.458 74 V N 1.041 121.032 119.914 0.129 0.000 2.307 74 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 74 V C 2.217 178.394 176.094 0.137 0.000 1.045 74 V CA 1.585 63.963 62.300 0.130 0.000 1.024 74 V CB -0.285 31.619 31.823 0.134 0.000 0.651 74 V HN 0.325 nan 8.190 nan 0.000 0.449 75 M N 0.200 119.888 119.600 0.146 0.000 2.149 75 M HA -0.159 4.321 4.480 -0.001 0.000 0.261 75 M C 2.036 178.411 176.300 0.125 0.000 1.064 75 M CA 2.113 57.480 55.300 0.112 0.000 1.102 75 M CB -0.827 31.691 32.600 -0.137 0.000 1.369 75 M HN 0.378 nan 8.290 nan 0.000 0.408 76 T N 0.233 114.859 114.554 0.120 0.000 2.737 76 T HA -0.025 4.324 4.350 -0.001 0.000 0.265 76 T C 1.798 176.501 174.700 0.006 0.000 1.038 76 T CA 1.579 63.722 62.100 0.072 0.000 1.144 76 T CB -0.671 68.251 68.868 0.091 0.000 0.866 76 T HN 0.536 nan 8.240 nan 0.000 0.434 77 A N 1.276 124.111 122.820 0.024 0.000 1.969 77 A HA 0.238 4.557 4.320 -0.001 0.000 0.218 77 A C 2.566 180.172 177.584 0.037 0.000 1.169 77 A CA 1.638 53.685 52.037 0.018 0.000 0.635 77 A CB -0.897 18.112 19.000 0.015 0.000 0.810 77 A HN 0.497 nan 8.150 nan 0.000 0.445 78 A N -0.207 122.625 122.820 0.020 0.000 1.969 78 A HA 0.251 4.571 4.320 -0.001 0.000 0.218 78 A C 2.420 179.700 177.584 -0.507 0.000 1.169 78 A CA 1.668 53.681 52.037 -0.040 0.000 0.635 78 A CB -0.793 18.320 19.000 0.187 0.000 0.810 78 A HN 0.959 nan 8.150 nan 0.000 0.445 79 A N -0.459 121.935 122.820 -0.710 0.000 1.933 79 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 79 A C 2.182 179.496 177.584 -0.450 0.000 1.175 79 A CA 1.744 53.160 52.037 -1.035 0.000 0.628 79 A CB -0.740 17.956 19.000 -0.508 0.000 0.814 79 A HN 0.356 nan 8.150 nan 0.000 0.444 80 V N -0.002 119.792 119.914 -0.200 0.000 2.379 80 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 80 V C 2.530 178.603 176.094 -0.035 0.000 1.044 80 V CA 1.734 64.002 62.300 -0.052 0.000 1.036 80 V CB -0.774 31.046 31.823 -0.005 0.000 0.664 80 V HN 0.559 nan 8.190 nan 0.000 0.453 81 L N 0.140 121.348 121.223 -0.025 0.000 2.042 81 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 81 L C 2.639 179.497 176.870 -0.020 0.000 1.076 81 L CA 1.830 56.679 54.840 0.015 0.000 0.749 81 L CB -0.605 41.484 42.059 0.050 0.000 0.893 81 L HN 0.318 nan 8.230 nan 0.000 0.432 82 K N 0.471 120.808 120.400 -0.105 0.000 2.063 82 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 82 K C 2.035 178.645 176.600 0.016 0.000 1.048 82 K CA 1.634 57.893 56.287 -0.046 0.000 0.928 82 K CB -0.233 32.186 32.500 -0.134 0.000 0.713 82 K HN 0.328 nan 8.250 nan 0.000 0.442 83 Q N -0.025 119.783 119.800 0.014 0.000 2.124 83 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 83 Q C 1.975 178.083 176.000 0.180 0.000 0.977 83 Q CA 1.797 57.679 55.803 0.132 0.000 0.850 83 Q CB -0.245 28.559 28.738 0.110 0.000 0.901 83 Q HN 0.577 nan 8.270 nan 0.000 0.429 84 S N 0.391 116.150 115.700 0.098 0.000 2.500 84 S HA -0.148 4.321 4.470 -0.001 0.000 0.239 84 S C 1.443 176.076 174.600 0.055 0.000 0.989 84 S CA 0.927 59.177 58.200 0.083 0.000 0.951 84 S CB -0.089 63.139 63.200 0.047 0.000 0.759 84 S HN 0.330 nan 8.310 nan 0.000 0.523 85 E N 0.476 120.703 120.200 0.046 0.000 2.274 85 E HA -0.030 4.320 4.350 -0.001 0.000 0.194 85 E C 1.558 178.152 176.600 -0.010 0.000 0.996 85 E CA 1.380 57.791 56.400 0.018 0.000 0.840 85 E CB 0.014 29.729 29.700 0.026 0.000 0.772 85 E HN 0.635 nan 8.360 nan 0.000 0.491 86 T N -1.081 113.457 114.554 -0.027 0.000 3.087 86 T HA 0.036 4.385 4.350 -0.001 0.000 0.237 86 T C -0.061 174.475 174.700 -0.273 0.000 0.990 86 T CA 0.170 62.161 62.100 -0.182 0.000 1.160 86 T CB 0.038 68.721 68.868 -0.309 0.000 0.923 86 T HN 0.090 nan 8.240 nan 0.000 0.442 87 H N 2.612 121.693 119.070 0.019 0.000 2.969 87 H HA 0.286 4.841 4.556 -0.001 0.000 0.269 87 H C -0.402 174.935 175.328 0.016 0.000 1.223 87 H CA -0.607 55.454 56.048 0.021 0.000 1.400 87 H CB -0.250 29.532 29.762 0.033 0.000 1.500 87 H HN 0.197 nan 8.280 nan 0.000 0.486 88 D N 2.641 123.079 120.400 0.063 0.000 2.493 88 D HA 0.057 4.697 4.640 -0.001 0.000 0.240 88 D C 1.388 177.719 176.300 0.052 0.000 1.142 88 D CA 1.409 55.434 54.000 0.042 0.000 0.872 88 D CB 1.012 41.822 40.800 0.018 0.000 1.173 88 D HN 0.976 nan 8.370 nan 0.000 0.467 89 G N 2.697 111.520 108.800 0.038 0.000 2.184 89 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.264 89 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.264 89 G C 1.027 175.944 174.900 0.029 0.000 0.975 89 G CA 0.315 45.433 45.100 0.030 0.000 0.642 89 G HN 0.619 nan 8.290 nan 0.000 0.536 90 I N 0.269 120.866 120.570 0.046 0.000 2.454 90 I HA -0.046 4.124 4.170 -0.001 0.000 0.254 90 I C 2.527 178.629 176.117 -0.025 0.000 1.156 90 I CA 1.225 62.538 61.300 0.022 0.000 1.433 90 I CB -0.047 37.986 38.000 0.055 0.000 1.082 90 I HN 0.378 nan 8.210 nan 0.000 0.432 91 L N -0.013 121.211 121.223 0.001 0.000 2.353 91 L HA -0.193 4.147 4.340 -0.001 0.000 0.220 91 L C 1.797 178.662 176.870 -0.008 0.000 1.133 91 L CA 0.771 55.613 54.840 0.004 0.000 0.798 91 L CB -0.352 41.738 42.059 0.052 0.000 0.922 91 L HN 0.288 nan 8.230 nan 0.000 0.445 92 Q N -0.774 119.022 119.800 -0.007 0.000 2.319 92 Q HA 0.062 4.401 4.340 -0.001 0.000 0.202 92 Q C 0.417 176.403 176.000 -0.025 0.000 0.896 92 Q CA 0.060 55.858 55.803 -0.008 0.000 0.942 92 Q CB 0.215 28.956 28.738 0.005 0.000 1.083 92 Q HN 0.347 nan 8.270 nan 0.000 0.510 93 Q N 1.003 120.775 119.800 -0.047 0.000 2.364 93 Q HA 0.072 4.412 4.340 -0.001 0.000 0.267 93 Q C -0.724 175.236 176.000 -0.067 0.000 0.999 93 Q CA 0.333 56.104 55.803 -0.053 0.000 0.886 93 Q CB 0.610 29.302 28.738 -0.077 0.000 1.243 93 Q HN -0.009 nan 8.270 nan 0.000 0.415 94 K N 3.412 123.787 120.400 -0.042 0.000 2.110 94 K HA 0.486 4.805 4.320 -0.001 0.000 0.263 94 K C -0.638 175.939 176.600 -0.038 0.000 0.975 94 K CA -0.307 55.955 56.287 -0.041 0.000 0.895 94 K CB 1.358 33.847 32.500 -0.018 0.000 1.060 94 K HN 0.573 nan 8.250 nan 0.000 0.448 95 M N 1.826 121.398 119.600 -0.046 0.000 2.327 95 M HA 0.169 4.648 4.480 -0.001 0.000 0.298 95 M C -0.381 175.904 176.300 -0.024 0.000 1.065 95 M CA -0.911 54.370 55.300 -0.032 0.000 0.916 95 M CB 2.300 34.874 32.600 -0.044 0.000 1.630 95 M HN 0.720 nan 8.290 nan 0.000 0.442 96 T N 0.786 115.335 114.554 -0.007 0.000 2.919 96 T HA 0.462 4.811 4.350 -0.001 0.000 0.302 96 T C -0.094 174.606 174.700 0.000 0.000 1.031 96 T CA -0.556 61.546 62.100 0.003 0.000 1.127 96 T CB 0.695 69.568 68.868 0.008 0.000 0.952 96 T HN 0.429 nan 8.240 nan 0.000 0.540 97 I N 3.282 123.860 120.570 0.012 0.000 2.354 97 I HA 0.392 4.561 4.170 -0.001 0.000 0.286 97 I C 0.380 176.509 176.117 0.019 0.000 1.007 97 I CA -0.730 60.577 61.300 0.013 0.000 1.167 97 I CB 1.133 39.153 38.000 0.032 0.000 1.320 97 I HN 0.680 nan 8.210 nan 0.000 0.458 98 K N 4.991 125.397 120.400 0.011 0.000 2.208 98 K HA 0.333 4.652 4.320 -0.001 0.000 0.247 98 K C 0.819 177.423 176.600 0.008 0.000 0.953 98 K CA -0.803 55.490 56.287 0.010 0.000 0.837 98 K CB 2.546 35.051 32.500 0.008 0.000 1.131 98 K HN 0.377 nan 8.250 nan 0.000 0.431 99 K N 1.477 121.880 120.400 0.006 0.000 2.089 99 K HA -0.223 4.096 4.320 -0.001 0.000 0.210 99 K C 1.595 178.199 176.600 0.007 0.000 1.048 99 K CA 1.991 58.281 56.287 0.004 0.000 0.926 99 K CB -0.127 32.375 32.500 0.003 0.000 0.714 99 K HN 0.669 nan 8.250 nan 0.000 0.448 100 A N 1.088 123.913 122.820 0.008 0.000 2.125 100 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 100 A C 1.397 178.988 177.584 0.011 0.000 1.156 100 A CA 1.737 53.779 52.037 0.010 0.000 0.671 100 A CB -0.256 18.749 19.000 0.009 0.000 0.794 100 A HN 0.420 nan 8.150 nan 0.000 0.459 101 D N -0.240 120.166 120.400 0.010 0.000 2.289 101 D HA 0.071 4.710 4.640 -0.001 0.000 0.207 101 D C 0.733 177.040 176.300 0.012 0.000 0.966 101 D CA 0.155 54.160 54.000 0.010 0.000 0.868 101 D CB -0.150 40.653 40.800 0.005 0.000 0.943 101 D HN 0.402 nan 8.370 nan 0.000 0.514 102 L N 1.242 122.471 121.223 0.010 0.000 2.506 102 L HA 0.023 4.362 4.340 -0.001 0.000 0.281 102 L C 1.455 178.342 176.870 0.028 0.000 1.228 102 L CA 0.312 55.159 54.840 0.011 0.000 0.850 102 L CB 0.368 42.430 42.059 0.005 0.000 1.110 102 L HN 0.085 nan 8.230 nan 0.000 0.496 103 T N -2.400 112.179 114.554 0.042 0.000 2.572 103 T HA 0.192 4.541 4.350 -0.001 0.000 0.244 103 T C 0.835 175.595 174.700 0.100 0.000 0.860 103 T CA -0.341 61.801 62.100 0.071 0.000 1.125 103 T CB 0.574 69.495 68.868 0.088 0.000 1.491 103 T HN 0.623 nan 8.240 nan 0.000 0.532 104 N N -0.649 118.138 118.700 0.145 0.000 2.467 104 N HA -0.012 4.728 4.740 -0.001 0.000 0.184 104 N C -0.015 175.704 175.510 0.349 0.000 1.106 104 N CA -0.018 53.148 53.050 0.192 0.000 0.892 104 N CB 0.270 38.856 38.487 0.165 0.000 0.969 104 N HN 0.759 nan 8.380 nan 0.000 0.454 105 W N 1.297 122.620 121.300 0.039 0.000 2.835 105 W HA 0.346 5.006 4.660 -0.001 0.000 0.326 105 W C -1.503 175.035 176.519 0.031 0.000 1.024 105 W CA -0.550 56.820 57.345 0.042 0.000 1.267 105 W CB 0.872 30.363 29.460 0.052 0.000 1.267 105 W HN -0.121 nan 8.180 nan 0.000 0.412 106 N N 7.100 125.557 118.700 -0.405 0.000 2.642 106 N HA 0.098 4.838 4.740 -0.001 0.000 0.308 106 N C -1.807 173.397 175.510 -0.510 0.000 1.914 106 N CA -0.914 51.922 53.050 -0.357 0.000 0.893 106 N CB 0.904 39.293 38.487 -0.162 0.000 1.322 106 N HN 0.261 nan 8.380 nan 0.000 0.490 107 P HA -0.141 nan 4.420 nan 0.000 0.216 107 P C 1.236 178.282 177.300 -0.423 0.000 1.150 107 P CA 1.116 63.803 63.100 -0.689 0.000 0.843 107 P CB 0.715 31.974 31.700 -0.736 0.000 0.787 108 V N -0.165 119.549 119.914 -0.333 0.000 2.743 108 V HA -0.084 4.035 4.120 -0.001 0.000 0.237 108 V C 2.859 178.940 176.094 -0.023 0.000 1.113 108 V CA 1.965 64.149 62.300 -0.193 0.000 1.141 108 V CB -1.634 30.070 31.823 -0.197 0.000 0.873 108 V HN 0.169 nan 8.190 nan 0.000 0.486 109 T N 0.775 115.281 114.554 -0.079 0.000 2.778 109 T HA -0.298 4.051 4.350 -0.001 0.000 0.269 109 T C 1.619 176.343 174.700 0.039 0.000 1.050 109 T CA 1.933 64.024 62.100 -0.015 0.000 1.137 109 T CB -0.593 68.235 68.868 -0.067 0.000 0.860 109 T HN 0.789 nan 8.240 nan 0.000 0.468 110 E N 1.737 121.913 120.200 -0.040 0.000 2.265 110 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 110 E C 1.896 178.476 176.600 -0.034 0.000 0.996 110 E CA 0.893 57.265 56.400 -0.046 0.000 0.832 110 E CB -0.350 29.291 29.700 -0.097 0.000 0.756 110 E HN 0.530 nan 8.360 nan 0.000 0.491 111 K N -0.383 120.006 120.400 -0.018 0.000 2.418 111 K HA -0.012 4.307 4.320 -0.001 0.000 0.195 111 K C 0.303 176.764 176.600 -0.232 0.000 1.035 111 K CA 0.560 56.767 56.287 -0.133 0.000 1.003 111 K CB 0.154 32.532 32.500 -0.203 0.000 0.793 111 K HN 0.226 nan 8.250 nan 0.000 0.494 112 Y N 0.245 120.501 120.300 -0.074 0.000 2.584 112 Y HA 0.129 4.678 4.550 -0.002 0.000 0.254 112 Y C 0.198 176.070 175.900 -0.046 0.000 1.177 112 Y CA -0.763 57.303 58.100 -0.057 0.000 1.216 112 Y CB 0.420 38.846 38.460 -0.058 0.000 1.172 112 Y HN -0.303 nan 8.280 nan 0.000 0.529 113 V N 1.012 120.962 119.914 0.059 0.000 2.540 113 V HA 0.215 4.335 4.120 -0.001 0.000 0.297 113 V C 1.283 177.387 176.094 0.017 0.000 1.024 113 V CA 1.175 63.493 62.300 0.030 0.000 1.105 113 V CB 0.143 31.968 31.823 0.004 0.000 0.938 113 V HN 0.724 nan 8.190 nan 0.000 0.482 114 G N 3.580 112.392 108.800 0.021 0.000 2.136 114 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.242 114 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.242 114 G C -0.060 174.852 174.900 0.022 0.000 0.989 114 G CA 0.536 45.644 45.100 0.013 0.000 0.682 114 G HN 0.842 nan 8.290 nan 0.000 0.522 115 N N -1.517 117.213 118.700 0.050 0.000 3.278 115 N HA 0.741 5.481 4.740 -0.001 0.000 0.307 115 N C -0.107 175.460 175.510 0.095 0.000 1.551 115 N CA -0.098 52.998 53.050 0.077 0.000 0.794 115 N CB 1.361 39.909 38.487 0.101 0.000 1.770 115 N HN 0.321 nan 8.380 nan 0.000 0.612 116 T N -1.288 113.333 114.554 0.112 0.000 2.916 116 T HA 0.669 5.019 4.350 -0.001 0.000 0.292 116 T C -0.671 174.039 174.700 0.016 0.000 1.064 116 T CA -0.724 61.407 62.100 0.051 0.000 1.011 116 T CB 1.668 70.549 68.868 0.022 0.000 1.152 116 T HN 0.356 nan 8.240 nan 0.000 0.510 117 M N 1.899 121.437 119.600 -0.104 0.000 2.446 117 M HA 0.417 4.897 4.480 -0.001 0.000 0.294 117 M C 0.007 176.216 176.300 -0.152 0.000 1.158 117 M CA -0.826 54.331 55.300 -0.239 0.000 0.899 117 M CB 2.926 35.270 32.600 -0.427 0.000 1.687 117 M HN 1.030 nan 8.290 nan 0.000 0.455 118 T N -0.910 113.566 114.554 -0.131 0.000 2.849 118 T HA 0.421 4.770 4.350 -0.001 0.000 0.284 118 T C 1.129 175.756 174.700 -0.122 0.000 1.004 118 T CA -0.806 61.237 62.100 -0.095 0.000 1.021 118 T CB 0.761 69.599 68.868 -0.050 0.000 1.013 118 T HN 0.659 nan 8.240 nan 0.000 0.527 119 L N 0.809 121.955 121.223 -0.127 0.000 2.131 119 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 119 L C 3.151 179.967 176.870 -0.089 0.000 1.092 119 L CA 1.513 56.262 54.840 -0.152 0.000 0.759 119 L CB -1.063 40.863 42.059 -0.222 0.000 0.903 119 L HN 0.944 nan 8.230 nan 0.000 0.435 120 A N 0.251 123.066 122.820 -0.008 0.000 1.873 120 A HA -0.207 4.112 4.320 -0.001 0.000 0.215 120 A C 2.164 179.742 177.584 -0.009 0.000 1.186 120 A CA 1.580 53.688 52.037 0.118 0.000 0.616 120 A CB -0.412 18.705 19.000 0.195 0.000 0.823 120 A HN 0.444 nan 8.150 nan 0.000 0.442 121 E N -0.116 120.048 120.200 -0.061 0.000 2.110 121 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 121 E C 1.927 178.394 176.600 -0.222 0.000 0.988 121 E CA 1.091 57.412 56.400 -0.131 0.000 0.804 121 E CB -0.302 29.287 29.700 -0.184 0.000 0.745 121 E HN 0.619 nan 8.360 nan 0.000 0.458 122 L N 0.611 121.700 121.223 -0.223 0.000 2.056 122 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 122 L C 2.518 179.229 176.870 -0.265 0.000 1.078 122 L CA 0.835 55.542 54.840 -0.221 0.000 0.749 122 L CB -0.249 41.704 42.059 -0.178 0.000 0.901 122 L HN 0.050 nan 8.230 nan 0.000 0.433 123 S N -0.038 115.449 115.700 -0.355 0.000 2.368 123 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 123 S C 2.197 176.280 174.600 -0.861 0.000 1.030 123 S CA 1.206 59.060 58.200 -0.576 0.000 0.999 123 S CB -0.298 62.465 63.200 -0.729 0.000 0.844 123 S HN 0.492 nan 8.310 nan 0.000 0.459 124 A N 1.615 123.873 122.820 -0.937 0.000 1.902 124 A HA 0.106 4.426 4.320 -0.001 0.000 0.217 124 A C 2.357 179.753 177.584 -0.314 0.000 1.181 124 A CA 1.724 53.267 52.037 -0.823 0.000 0.623 124 A CB -1.105 17.669 19.000 -0.378 0.000 0.818 124 A HN 0.510 nan 8.150 nan 0.000 0.443 125 A N -1.583 121.125 122.820 -0.187 0.000 1.877 125 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 125 A C 2.387 179.979 177.584 0.014 0.000 1.186 125 A CA 2.390 54.418 52.037 -0.015 0.000 0.620 125 A CB -1.295 17.648 19.000 -0.095 0.000 0.822 125 A HN 0.440 nan 8.150 nan 0.000 0.443 126 T N -0.712 113.793 114.554 -0.082 0.000 2.867 126 T HA 0.014 4.364 4.350 -0.001 0.000 0.268 126 T C 1.715 176.400 174.700 -0.025 0.000 1.057 126 T CA 1.344 63.427 62.100 -0.027 0.000 1.136 126 T CB -0.362 68.475 68.868 -0.051 0.000 0.874 126 T HN 0.352 nan 8.240 nan 0.000 0.466 127 L N -0.081 121.072 121.223 -0.116 0.000 2.127 127 L HA 0.081 4.420 4.340 -0.001 0.000 0.203 127 L C 2.748 179.584 176.870 -0.058 0.000 1.080 127 L CA 1.045 55.836 54.840 -0.082 0.000 0.768 127 L CB -0.310 41.667 42.059 -0.137 0.000 0.924 127 L HN 0.253 nan 8.230 nan 0.000 0.444 128 Q N -1.573 118.168 119.800 -0.099 0.000 2.354 128 Q HA -0.033 4.307 4.340 -0.001 0.000 0.203 128 Q C 0.862 176.620 176.000 -0.404 0.000 0.933 128 Q CA 0.894 56.566 55.803 -0.217 0.000 0.901 128 Q CB 0.431 29.021 28.738 -0.247 0.000 1.007 128 Q HN 0.485 nan 8.270 nan 0.000 0.495 129 Y N -1.389 118.944 120.300 0.055 0.000 2.527 129 Y HA 0.241 4.790 4.550 -0.001 0.000 0.247 129 Y C 0.755 176.815 175.900 0.268 0.000 1.138 129 Y CA -0.201 57.984 58.100 0.142 0.000 1.228 129 Y CB 1.256 39.761 38.460 0.075 0.000 1.252 129 Y HN -0.155 nan 8.280 nan 0.000 0.531 130 S N 1.302 117.158 115.700 0.260 0.000 3.561 130 S HA -0.225 4.245 4.470 -0.001 0.000 0.318 130 S C -0.082 174.749 174.600 0.384 0.000 1.181 130 S CA 0.626 58.972 58.200 0.242 0.000 0.916 130 S CB -1.300 62.000 63.200 0.166 0.000 0.966 130 S HN 0.589 nan 8.310 nan 0.000 0.550 131 D N 0.978 121.547 120.400 0.282 0.000 2.502 131 D HA 0.030 4.670 4.640 -0.001 0.000 0.249 131 D C 1.265 177.660 176.300 0.159 0.000 1.188 131 D CA 0.142 54.236 54.000 0.157 0.000 0.890 131 D CB 0.306 41.103 40.800 -0.004 0.000 1.140 131 D HN 0.407 nan 8.370 nan 0.000 0.505 132 N N 2.255 121.089 118.700 0.222 0.000 2.216 132 N HA -0.101 4.639 4.740 -0.001 0.000 0.183 132 N C 1.551 177.109 175.510 0.079 0.000 1.017 132 N CA 0.858 54.001 53.050 0.156 0.000 0.861 132 N CB -0.080 38.523 38.487 0.193 0.000 0.986 132 N HN 0.423 nan 8.380 nan 0.000 0.428 133 T N 0.921 115.504 114.554 0.048 0.000 2.777 133 T HA -0.019 4.331 4.350 -0.001 0.000 0.266 133 T C 1.973 176.668 174.700 -0.008 0.000 1.040 133 T CA 1.217 63.326 62.100 0.014 0.000 1.141 133 T CB -0.269 68.593 68.868 -0.010 0.000 0.868 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 A N 1.639 124.443 122.820 -0.026 0.000 1.908 134 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 134 A C 2.251 179.816 177.584 -0.032 0.000 1.181 134 A CA 2.051 54.054 52.037 -0.056 0.000 0.627 134 A CB -0.707 18.244 19.000 -0.081 0.000 0.818 134 A HN 0.451 nan 8.150 nan 0.000 0.445 135 M N 0.691 120.290 119.600 -0.000 0.000 2.080 135 M HA -0.154 4.325 4.480 -0.001 0.000 0.260 135 M C 1.359 177.673 176.300 0.023 0.000 1.068 135 M CA 2.209 57.519 55.300 0.016 0.000 1.109 135 M CB -0.814 31.811 32.600 0.043 0.000 1.342 135 M HN 0.377 nan 8.290 nan 0.000 0.405 136 N N 0.361 119.076 118.700 0.026 0.000 2.223 136 N HA -0.125 4.615 4.740 -0.001 0.000 0.185 136 N C 1.532 177.055 175.510 0.022 0.000 1.016 136 N CA 1.185 54.251 53.050 0.027 0.000 0.863 136 N CB -0.374 38.130 38.487 0.028 0.000 0.983 136 N HN 0.467 nan 8.380 nan 0.000 0.429 137 K N 0.834 121.239 120.400 0.008 0.000 2.097 137 K HA 0.001 4.320 4.320 -0.001 0.000 0.205 137 K C 2.108 178.726 176.600 0.029 0.000 1.050 137 K CA 0.543 56.833 56.287 0.005 0.000 0.938 137 K CB -0.363 32.121 32.500 -0.027 0.000 0.718 137 K HN 0.256 nan 8.250 nan 0.000 0.442 138 L N 0.828 122.062 121.223 0.018 0.000 2.056 138 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 138 L C 2.503 179.420 176.870 0.078 0.000 1.078 138 L CA 0.865 55.732 54.840 0.045 0.000 0.749 138 L CB -0.532 41.531 42.059 0.007 0.000 0.901 138 L HN 0.103 nan 8.230 nan 0.000 0.433 139 L N -0.234 121.020 121.223 0.053 0.000 2.046 139 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 139 L C 2.930 179.822 176.870 0.037 0.000 1.077 139 L CA 1.238 56.107 54.840 0.048 0.000 0.747 139 L CB -0.775 41.312 42.059 0.046 0.000 0.896 139 L HN 0.255 nan 8.230 nan 0.000 0.432 140 A N -0.286 122.558 122.820 0.041 0.000 1.877 140 A HA -0.316 4.003 4.320 -0.001 0.000 0.216 140 A C 2.129 179.728 177.584 0.025 0.000 1.186 140 A CA 2.092 54.147 52.037 0.029 0.000 0.620 140 A CB -0.930 18.089 19.000 0.032 0.000 0.822 140 A HN 0.569 nan 8.150 nan 0.000 0.443 141 H N -0.053 119.004 119.070 -0.021 0.000 2.352 141 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 141 H C 1.603 176.911 175.328 -0.034 0.000 1.097 141 H CA 2.034 58.063 56.048 -0.032 0.000 1.311 141 H CB -0.328 29.410 29.762 -0.040 0.000 1.377 141 H HN 0.355 nan 8.280 nan 0.000 0.504 142 L N -0.962 120.173 121.223 -0.147 0.000 2.376 142 L HA 0.067 4.406 4.340 -0.001 0.000 0.219 142 L C 1.775 178.567 176.870 -0.130 0.000 1.133 142 L CA 0.808 55.545 54.840 -0.170 0.000 0.816 142 L CB -0.093 41.952 42.059 -0.022 0.000 0.933 142 L HN 0.741 nan 8.230 nan 0.000 0.449 143 G N -0.659 108.086 108.800 -0.091 0.000 2.144 143 G HA2 0.009 3.969 3.960 -0.001 0.000 0.218 143 G HA3 0.009 3.969 3.960 -0.001 0.000 0.218 143 G C 0.470 175.361 174.900 -0.014 0.000 0.988 143 G CA -0.170 44.897 45.100 -0.056 0.000 0.659 143 G HN 0.857 nan 8.290 nan 0.000 0.522 144 G N -1.617 107.186 108.800 0.004 0.000 2.459 144 G HA2 0.359 4.319 3.960 -0.001 0.000 0.685 144 G HA3 0.359 4.319 3.960 -0.001 0.000 0.685 144 G C -1.232 173.697 174.900 0.048 0.000 1.303 144 G CA 0.130 45.245 45.100 0.025 0.000 0.907 144 G HN 0.391 nan 8.290 nan 0.000 0.632 145 P HA -0.058 nan 4.420 nan 0.000 0.216 145 P C 2.112 179.479 177.300 0.112 0.000 1.150 145 P CA 2.261 65.415 63.100 0.090 0.000 0.843 145 P CB -0.032 31.707 31.700 0.065 0.000 0.787 146 G N -0.359 108.489 108.800 0.081 0.000 2.450 146 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.220 146 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.220 146 G C 1.508 176.468 174.900 0.100 0.000 1.130 146 G CA 0.724 45.875 45.100 0.085 0.000 0.760 146 G HN 0.254 nan 8.290 nan 0.000 0.557 147 N N 0.059 118.810 118.700 0.086 0.000 2.409 147 N HA -0.026 4.714 4.740 -0.001 0.000 0.179 147 N C 2.208 177.798 175.510 0.132 0.000 1.032 147 N CA 0.523 53.625 53.050 0.086 0.000 0.898 147 N CB 0.145 38.657 38.487 0.042 0.000 0.971 147 N HN 0.231 nan 8.380 nan 0.000 0.441 148 V N 0.638 120.648 119.914 0.161 0.000 2.407 148 V HA -0.123 3.997 4.120 -0.001 0.000 0.245 148 V C 2.119 178.357 176.094 0.240 0.000 1.041 148 V CA 1.521 63.947 62.300 0.211 0.000 1.040 148 V CB -0.826 31.150 31.823 0.256 0.000 0.671 148 V HN 0.263 nan 8.190 nan 0.000 0.455 149 T N 0.707 115.446 114.554 0.308 0.000 2.788 149 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 149 T C 2.073 176.868 174.700 0.159 0.000 1.044 149 T CA 1.611 63.911 62.100 0.333 0.000 1.139 149 T CB -0.399 68.637 68.868 0.281 0.000 0.867 149 T HN 0.554 nan 8.240 nan 0.000 0.454 150 A N 1.014 123.917 122.820 0.138 0.000 1.933 150 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 150 A C 1.991 179.633 177.584 0.096 0.000 1.175 150 A CA 1.319 53.416 52.037 0.100 0.000 0.628 150 A CB -0.885 18.174 19.000 0.099 0.000 0.814 150 A HN 0.503 nan 8.150 nan 0.000 0.444 151 F N 1.019 120.958 119.950 -0.019 0.000 2.186 151 F HA 0.034 4.560 4.527 -0.001 0.000 0.299 151 F C 2.434 178.175 175.800 -0.099 0.000 1.090 151 F CA 0.856 58.827 58.000 -0.048 0.000 1.307 151 F CB -0.552 38.418 39.000 -0.051 0.000 1.019 151 F HN 0.240 nan 8.300 nan 0.000 0.489 152 A N 1.266 123.889 122.820 -0.328 0.000 1.883 152 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 152 A C 2.369 179.770 177.584 -0.306 0.000 1.186 152 A CA 1.556 53.303 52.037 -0.483 0.000 0.624 152 A CB -0.651 18.014 19.000 -0.557 0.000 0.822 152 A HN 0.348 nan 8.150 nan 0.000 0.444 153 R N 0.510 120.923 120.500 -0.146 0.000 2.091 153 R HA -0.128 4.212 4.340 -0.001 0.000 0.238 153 R C 2.524 178.748 176.300 -0.126 0.000 1.136 153 R CA 1.732 57.781 56.100 -0.084 0.000 0.959 153 R CB -1.251 29.039 30.300 -0.016 0.000 0.856 153 R HN 0.746 nan 8.270 nan 0.000 0.437 154 S N 1.279 116.879 115.700 -0.165 0.000 2.469 154 S HA -0.093 4.377 4.470 -0.001 0.000 0.238 154 S C 1.849 176.320 174.600 -0.215 0.000 0.998 154 S CA 1.129 59.239 58.200 -0.150 0.000 0.957 154 S CB -0.543 62.603 63.200 -0.090 0.000 0.764 154 S HN 0.552 nan 8.310 nan 0.000 0.514 155 I N -3.159 117.208 120.570 -0.338 0.000 3.914 155 I HA 0.635 4.804 4.170 -0.001 0.000 0.333 155 I C 1.204 177.212 176.117 -0.181 0.000 1.449 155 I CA -0.016 61.112 61.300 -0.287 0.000 1.135 155 I CB -0.296 37.451 38.000 -0.422 0.000 1.073 155 I HN 0.310 nan 8.210 nan 0.000 0.401 156 G N 1.333 110.049 108.800 -0.140 0.000 2.157 156 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.248 156 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.248 156 G C -0.194 174.666 174.900 -0.067 0.000 0.979 156 G CA 0.256 45.305 45.100 -0.085 0.000 0.650 156 G HN 0.562 nan 8.290 nan 0.000 0.529 157 D N 1.294 121.641 120.400 -0.088 0.000 2.396 157 D HA 0.482 5.121 4.640 -0.001 0.000 0.225 157 D C 1.672 177.981 176.300 0.014 0.000 1.121 157 D CA 0.494 54.473 54.000 -0.034 0.000 0.853 157 D CB 0.685 41.447 40.800 -0.063 0.000 1.043 157 D HN 0.260 nan 8.370 nan 0.000 0.500 158 T N -0.453 114.120 114.554 0.033 0.000 3.105 158 T HA 0.074 4.423 4.350 -0.001 0.000 0.253 158 T C 1.266 176.011 174.700 0.074 0.000 1.047 158 T CA -0.006 62.122 62.100 0.047 0.000 0.944 158 T CB 0.324 69.208 68.868 0.026 0.000 1.016 158 T HN 0.171 nan 8.240 nan 0.000 0.544 159 T N 0.957 115.573 114.554 0.104 0.000 3.021 159 T HA 0.285 4.634 4.350 -0.001 0.000 0.245 159 T C 0.219 175.012 174.700 0.154 0.000 1.028 159 T CA -0.437 61.730 62.100 0.110 0.000 1.139 159 T CB -0.288 68.645 68.868 0.108 0.000 0.884 159 T HN 0.456 nan 8.240 nan 0.000 0.457 160 F N 4.952 124.925 119.950 0.038 0.000 2.602 160 F HA 0.243 4.770 4.527 -0.001 0.000 0.367 160 F C 0.555 176.379 175.800 0.040 0.000 1.126 160 F CA -0.584 57.445 58.000 0.049 0.000 1.321 160 F CB 0.341 39.370 39.000 0.048 0.000 1.094 160 F HN 0.073 nan 8.300 nan 0.000 0.594 161 R N 6.147 126.415 120.500 -0.386 0.000 2.542 161 R HA 0.560 4.899 4.340 -0.001 0.000 0.284 161 R C -2.497 173.554 176.300 -0.414 0.000 1.167 161 R CA -1.091 54.896 56.100 -0.189 0.000 1.000 161 R CB 0.842 31.100 30.300 -0.069 0.000 1.229 161 R HN 0.643 nan 8.270 nan 0.000 0.416 162 L N 3.180 124.289 121.223 -0.189 0.000 2.287 162 L HA 0.426 4.765 4.340 -0.001 0.000 0.287 162 L C -0.205 176.654 176.870 -0.018 0.000 1.022 162 L CA 0.181 54.948 54.840 -0.121 0.000 0.814 162 L CB 1.483 43.596 42.059 0.091 0.000 1.217 162 L HN 0.805 nan 8.230 nan 0.000 0.420 163 D N 3.689 124.065 120.400 -0.040 0.000 2.431 163 D HA 0.160 4.799 4.640 -0.001 0.000 0.227 163 D C 0.243 176.543 176.300 0.001 0.000 1.030 163 D CA 0.337 54.329 54.000 -0.013 0.000 0.897 163 D CB 0.967 41.751 40.800 -0.028 0.000 1.058 163 D HN 0.465 nan 8.370 nan 0.000 0.500 164 R N 0.687 121.185 120.500 -0.002 0.000 2.888 164 R HA 0.395 4.734 4.340 -0.001 0.000 0.264 164 R C -0.095 176.217 176.300 0.020 0.000 1.045 164 R CA -0.811 55.294 56.100 0.009 0.000 0.962 164 R CB 2.105 32.407 30.300 0.004 0.000 1.210 164 R HN -0.111 nan 8.270 nan 0.000 0.479 165 K N 0.302 120.717 120.400 0.025 0.000 2.399 165 K HA 0.325 4.645 4.320 -0.001 0.000 0.247 165 K C -0.459 176.162 176.600 0.035 0.000 1.036 165 K CA -0.852 55.454 56.287 0.033 0.000 0.977 165 K CB 0.595 33.115 32.500 0.033 0.000 1.272 165 K HN 0.216 nan 8.250 nan 0.000 0.501 166 E N 1.282 121.508 120.200 0.043 0.000 2.331 166 E HA 0.087 4.437 4.350 -0.001 0.000 0.272 166 E C -1.807 174.824 176.600 0.052 0.000 1.036 166 E CA -1.930 54.501 56.400 0.051 0.000 0.864 166 E CB 1.295 31.035 29.700 0.067 0.000 1.035 166 E HN 0.483 nan 8.360 nan 0.000 0.408 167 P HA 0.147 nan 4.420 nan 0.000 0.268 167 P C 0.227 177.554 177.300 0.046 0.000 1.329 167 P CA 0.149 63.283 63.100 0.058 0.000 0.899 167 P CB 0.639 32.381 31.700 0.071 0.000 1.378 168 E N 0.972 121.194 120.200 0.037 0.000 2.160 168 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 168 E C 1.726 178.339 176.600 0.022 0.000 0.991 168 E CA 1.088 57.506 56.400 0.029 0.000 0.810 168 E CB -1.094 28.620 29.700 0.023 0.000 0.742 168 E HN 0.306 nan 8.360 nan 0.000 0.466 169 L N -1.285 119.948 121.223 0.017 0.000 2.633 169 L HA 0.031 4.370 4.340 -0.001 0.000 0.235 169 L C 0.720 177.591 176.870 0.002 0.000 1.163 169 L CA 1.392 56.232 54.840 -0.000 0.000 0.859 169 L CB -0.593 41.462 42.059 -0.006 0.000 0.973 169 L HN -0.060 nan 8.230 nan 0.000 0.451 170 N N -0.349 118.367 118.700 0.026 0.000 2.336 170 N HA -0.050 4.689 4.740 -0.001 0.000 0.189 170 N C 1.502 177.057 175.510 0.074 0.000 1.113 170 N CA 0.650 53.726 53.050 0.044 0.000 0.858 170 N CB 0.024 38.550 38.487 0.064 0.000 0.970 170 N HN 0.607 nan 8.380 nan 0.000 0.471 171 T N -1.331 113.262 114.554 0.064 0.000 2.759 171 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 171 T C 1.449 176.236 174.700 0.145 0.000 1.042 171 T CA 0.773 62.934 62.100 0.101 0.000 1.140 171 T CB -0.474 68.436 68.868 0.069 0.000 0.864 171 T HN 0.199 nan 8.240 nan 0.000 0.455 172 A N 1.005 123.855 122.820 0.050 0.000 2.596 172 A HA -0.137 4.183 4.320 -0.001 0.000 0.300 172 A C 0.373 177.831 177.584 -0.211 0.000 1.495 172 A CA 0.634 52.659 52.037 -0.021 0.000 0.769 172 A CB -2.642 16.395 19.000 0.062 0.000 1.047 172 A HN 0.770 nan 8.150 nan 0.000 0.436 173 I N 0.334 120.774 120.570 -0.218 0.000 2.533 173 I HA 0.167 4.337 4.170 -0.001 0.000 0.284 173 I C -1.746 174.102 176.117 -0.448 0.000 1.109 173 I CA -1.785 59.266 61.300 -0.415 0.000 1.412 173 I CB 0.486 38.395 38.000 -0.152 0.000 1.396 173 I HN 0.133 nan 8.210 nan 0.000 0.543 174 P HA 0.022 nan 4.420 nan 0.000 0.262 174 P C 0.833 177.985 177.300 -0.247 0.000 1.182 174 P CA 0.739 63.602 63.100 -0.396 0.000 0.761 174 P CB 0.616 32.093 31.700 -0.371 0.000 0.795 175 G N 2.170 110.846 108.800 -0.206 0.000 2.225 175 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.254 175 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.254 175 G C 0.154 174.978 174.900 -0.126 0.000 0.988 175 G CA 0.003 45.014 45.100 -0.148 0.000 0.625 175 G HN 0.626 nan 8.290 nan 0.000 0.527 176 D N 1.086 121.402 120.400 -0.141 0.000 2.316 176 D HA 0.435 5.074 4.640 -0.001 0.000 0.245 176 D C 1.397 177.634 176.300 -0.106 0.000 1.171 176 D CA -0.309 53.625 54.000 -0.109 0.000 0.856 176 D CB 0.526 41.262 40.800 -0.108 0.000 1.090 176 D HN 0.457 nan 8.370 nan 0.000 0.476 177 E N 2.631 122.781 120.200 -0.084 0.000 2.478 177 E HA 0.018 4.368 4.350 -0.001 0.000 0.194 177 E C 0.295 176.847 176.600 -0.079 0.000 1.045 177 E CA 0.013 56.367 56.400 -0.078 0.000 0.868 177 E CB 0.440 30.104 29.700 -0.059 0.000 0.885 177 E HN 0.307 nan 8.360 nan 0.000 0.505 178 R N 2.039 122.494 120.500 -0.074 0.000 2.570 178 R HA -0.035 4.304 4.340 -0.001 0.000 0.277 178 R C -0.086 176.154 176.300 -0.100 0.000 1.039 178 R CA 0.296 56.351 56.100 -0.075 0.000 1.065 178 R CB 0.158 30.425 30.300 -0.055 0.000 0.964 178 R HN 0.079 nan 8.270 nan 0.000 0.428 179 D N 0.539 120.861 120.400 -0.131 0.000 2.708 179 D HA -0.165 4.474 4.640 -0.001 0.000 0.236 179 D C -0.114 176.066 176.300 -0.200 0.000 1.146 179 D CA 1.757 55.648 54.000 -0.180 0.000 0.662 179 D CB -0.959 39.771 40.800 -0.117 0.000 1.059 179 D HN 0.746 nan 8.370 nan 0.000 0.428 180 T N -3.988 110.446 114.554 -0.200 0.000 2.907 180 T HA 0.779 5.129 4.350 -0.001 0.000 0.290 180 T C -0.024 174.606 174.700 -0.116 0.000 1.066 180 T CA -0.367 61.652 62.100 -0.136 0.000 1.012 180 T CB 3.685 72.506 68.868 -0.079 0.000 1.184 180 T HN 0.074 nan 8.240 nan 0.000 0.522 181 T N -0.366 114.210 114.554 0.037 0.000 2.677 181 T HA 0.612 4.962 4.350 -0.001 0.000 0.305 181 T C -1.363 173.508 174.700 0.285 0.000 1.569 181 T CA -0.186 62.000 62.100 0.144 0.000 0.984 181 T CB 1.047 70.040 68.868 0.208 0.000 1.629 181 T HN 1.346 nan 8.240 nan 0.000 0.494 182 S N 1.088 116.943 115.700 0.259 0.000 2.638 182 S HA 0.639 5.108 4.470 -0.001 0.000 0.298 182 S C -2.165 172.530 174.600 0.158 0.000 1.111 182 S CA -1.234 57.130 58.200 0.272 0.000 1.027 182 S CB 1.523 64.827 63.200 0.172 0.000 1.064 182 S HN 0.482 nan 8.310 nan 0.000 0.525 183 P HA -0.100 nan 4.420 nan 0.000 0.215 183 P C 1.638 178.857 177.300 -0.135 0.000 1.157 183 P CA 0.558 63.507 63.100 -0.252 0.000 0.868 183 P CB -0.002 31.549 31.700 -0.248 0.000 0.788 184 L N -0.414 120.785 121.223 -0.041 0.000 2.046 184 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 184 L C 2.191 179.055 176.870 -0.011 0.000 1.077 184 L CA 2.020 56.843 54.840 -0.027 0.000 0.747 184 L CB -1.603 40.454 42.059 -0.003 0.000 0.896 184 L HN -0.127 nan 8.230 nan 0.000 0.432 185 A N -1.040 121.796 122.820 0.026 0.000 1.902 185 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 185 A C 2.296 179.909 177.584 0.048 0.000 1.181 185 A CA 2.101 54.166 52.037 0.047 0.000 0.623 185 A CB -0.632 18.424 19.000 0.094 0.000 0.818 185 A HN 0.512 nan 8.150 nan 0.000 0.443 186 M N -0.083 119.550 119.600 0.055 0.000 2.254 186 M HA 0.126 4.605 4.480 -0.001 0.000 0.265 186 M C 2.083 178.373 176.300 -0.017 0.000 1.066 186 M CA 1.340 56.675 55.300 0.060 0.000 1.123 186 M CB -0.567 32.084 32.600 0.084 0.000 1.388 186 M HN 0.364 nan 8.290 nan 0.000 0.425 187 A N 0.060 122.840 122.820 -0.065 0.000 1.877 187 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 187 A C 2.176 179.726 177.584 -0.057 0.000 1.186 187 A CA 1.899 53.889 52.037 -0.079 0.000 0.620 187 A CB -0.614 18.329 19.000 -0.095 0.000 0.822 187 A HN 0.555 nan 8.150 nan 0.000 0.443 188 K N -0.142 120.232 120.400 -0.043 0.000 2.057 188 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 188 K C 2.382 178.955 176.600 -0.044 0.000 1.049 188 K CA 1.552 57.815 56.287 -0.041 0.000 0.931 188 K CB -0.225 32.256 32.500 -0.032 0.000 0.714 188 K HN 0.411 nan 8.250 nan 0.000 0.440 189 S N 1.325 117.002 115.700 -0.038 0.000 2.368 189 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 189 S C 1.809 176.389 174.600 -0.033 0.000 1.029 189 S CA 0.841 59.008 58.200 -0.054 0.000 0.988 189 S CB -0.196 62.965 63.200 -0.066 0.000 0.838 189 S HN 0.164 nan 8.310 nan 0.000 0.462 190 L N 2.210 123.422 121.223 -0.018 0.000 2.083 190 L HA -0.004 4.335 4.340 -0.001 0.000 0.209 190 L C 2.299 179.156 176.870 -0.021 0.000 1.083 190 L CA 1.666 56.502 54.840 -0.005 0.000 0.752 190 L CB -0.540 41.511 42.059 -0.014 0.000 0.899 190 L HN 0.164 nan 8.230 nan 0.000 0.433 191 R N -0.382 120.092 120.500 -0.044 0.000 2.073 191 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 191 R C 2.277 178.559 176.300 -0.030 0.000 1.134 191 R CA 1.719 57.786 56.100 -0.054 0.000 0.952 191 R CB -0.146 30.115 30.300 -0.066 0.000 0.850 191 R HN 0.350 nan 8.270 nan 0.000 0.433 192 K N 0.316 120.698 120.400 -0.030 0.000 2.097 192 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 192 K C 2.150 178.751 176.600 0.002 0.000 1.049 192 K CA 1.367 57.640 56.287 -0.024 0.000 0.933 192 K CB -0.110 32.362 32.500 -0.047 0.000 0.717 192 K HN 0.249 nan 8.250 nan 0.000 0.442 193 L N 0.490 121.723 121.223 0.016 0.000 2.109 193 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 193 L C 2.609 179.520 176.870 0.069 0.000 1.086 193 L CA 1.514 56.392 54.840 0.062 0.000 0.760 193 L CB -0.570 41.544 42.059 0.091 0.000 0.910 193 L HN 0.373 nan 8.230 nan 0.000 0.437 194 T N -4.003 110.586 114.554 0.057 0.000 3.040 194 T HA 0.137 4.487 4.350 -0.001 0.000 0.252 194 T C 1.550 176.304 174.700 0.090 0.000 1.064 194 T CA 0.212 62.362 62.100 0.084 0.000 1.110 194 T CB 0.163 69.086 68.868 0.092 0.000 0.921 194 T HN 0.182 nan 8.240 nan 0.000 0.480 195 L N -0.106 121.145 121.223 0.047 0.000 2.803 195 L HA 0.489 4.828 4.340 -0.001 0.000 0.246 195 L C 1.815 178.700 176.870 0.025 0.000 1.100 195 L CA -0.069 54.799 54.840 0.047 0.000 0.919 195 L CB -0.016 42.049 42.059 0.010 0.000 1.285 195 L HN 0.377 nan 8.230 nan 0.000 0.522 196 G N -0.607 108.201 108.800 0.012 0.000 2.531 196 G HA2 0.090 4.049 3.960 -0.001 0.000 0.253 196 G HA3 0.090 4.049 3.960 -0.001 0.000 0.253 196 G C -0.259 174.648 174.900 0.011 0.000 1.439 196 G CA -0.158 44.944 45.100 0.004 0.000 1.056 196 G HN 0.017 nan 8.290 nan 0.000 0.555 197 D N 0.030 120.433 120.400 0.005 0.000 2.463 197 D HA 0.277 4.916 4.640 -0.001 0.000 0.224 197 D C 1.889 178.199 176.300 0.018 0.000 1.174 197 D CA 0.260 54.267 54.000 0.011 0.000 0.829 197 D CB 0.783 41.586 40.800 0.005 0.000 0.993 197 D HN 0.292 nan 8.370 nan 0.000 0.497 198 A N 0.150 122.982 122.820 0.020 0.000 1.933 198 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 198 A C 1.101 178.742 177.584 0.095 0.000 1.175 198 A CA 0.865 52.922 52.037 0.032 0.000 0.628 198 A CB 0.056 19.063 19.000 0.011 0.000 0.814 198 A HN 0.219 nan 8.150 nan 0.000 0.444 199 L N -1.806 119.469 121.223 0.086 0.000 2.319 199 L HA 0.665 5.005 4.340 -0.001 0.000 0.267 199 L C 0.399 177.297 176.870 0.047 0.000 1.011 199 L CA -0.961 53.932 54.840 0.087 0.000 0.818 199 L CB 1.844 43.958 42.059 0.091 0.000 1.316 199 L HN 0.188 nan 8.230 nan 0.000 0.432 200 A N 0.610 123.450 122.820 0.035 0.000 2.313 200 A HA 0.482 4.801 4.320 -0.001 0.000 0.261 200 A C 1.240 178.825 177.584 0.002 0.000 1.090 200 A CA 0.337 52.383 52.037 0.015 0.000 0.807 200 A CB 0.357 19.363 19.000 0.009 0.000 1.055 200 A HN 0.951 nan 8.150 nan 0.000 0.492 201 G N 0.699 109.495 108.800 -0.006 0.000 2.599 201 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.219 201 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.219 201 G C -0.638 174.242 174.900 -0.034 0.000 1.193 201 G CA 1.783 46.873 45.100 -0.017 0.000 0.778 201 G HN 0.610 nan 8.290 nan 0.000 0.589 202 P HA -0.060 nan 4.420 nan 0.000 0.215 202 P C 1.867 179.114 177.300 -0.089 0.000 1.153 202 P CA 1.405 64.466 63.100 -0.064 0.000 0.853 202 P CB -0.017 31.652 31.700 -0.052 0.000 0.788 203 Q N -0.899 118.864 119.800 -0.062 0.000 2.079 203 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 203 Q C 2.312 178.270 176.000 -0.070 0.000 0.974 203 Q CA 1.423 57.185 55.803 -0.067 0.000 0.840 203 Q CB -0.774 27.955 28.738 -0.015 0.000 0.898 203 Q HN 0.141 nan 8.270 nan 0.000 0.430 204 R N -0.035 120.446 120.500 -0.032 0.000 2.081 204 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 204 R C 2.011 178.286 176.300 -0.042 0.000 1.131 204 R CA 1.385 57.479 56.100 -0.009 0.000 0.960 204 R CB -0.320 29.987 30.300 0.012 0.000 0.856 204 R HN 0.291 nan 8.270 nan 0.000 0.436 205 A N 0.366 123.139 122.820 -0.078 0.000 1.902 205 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 205 A C 2.061 179.528 177.584 -0.196 0.000 1.181 205 A CA 1.600 53.571 52.037 -0.111 0.000 0.623 205 A CB -0.577 18.356 19.000 -0.112 0.000 0.818 205 A HN 0.444 nan 8.150 nan 0.000 0.443 206 Q N -0.523 119.098 119.800 -0.300 0.000 2.084 206 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 206 Q C 1.852 177.467 176.000 -0.642 0.000 0.978 206 Q CA 1.804 57.239 55.803 -0.613 0.000 0.844 206 Q CB -0.544 27.721 28.738 -0.789 0.000 0.898 206 Q HN 0.512 nan 8.270 nan 0.000 0.426 207 L N -0.583 120.475 121.223 -0.275 0.000 2.017 207 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 207 L C 2.106 179.034 176.870 0.097 0.000 1.073 207 L CA 1.586 56.453 54.840 0.046 0.000 0.745 207 L CB -0.805 41.324 42.059 0.117 0.000 0.894 207 L HN 0.160 nan 8.230 nan 0.000 0.432 208 V N 0.015 119.953 119.914 0.041 0.000 2.287 208 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 208 V C 2.361 178.493 176.094 0.065 0.000 1.053 208 V CA 2.085 64.446 62.300 0.102 0.000 1.027 208 V CB -0.828 31.046 31.823 0.085 0.000 0.646 208 V HN 0.595 nan 8.190 nan 0.000 0.447 209 D N -1.198 119.175 120.400 -0.045 0.000 2.117 209 D HA -0.212 4.427 4.640 -0.001 0.000 0.197 209 D C 1.976 178.333 176.300 0.095 0.000 0.987 209 D CA 1.355 55.328 54.000 -0.045 0.000 0.829 209 D CB -0.118 40.588 40.800 -0.157 0.000 0.961 209 D HN 0.458 nan 8.370 nan 0.000 0.460 210 W N 0.671 121.987 121.300 0.026 0.000 2.358 210 W HA -0.031 4.628 4.660 -0.001 0.000 0.303 210 W C 2.239 178.774 176.519 0.028 0.000 1.208 210 W CA 0.434 57.794 57.345 0.025 0.000 1.274 210 W CB -1.100 28.377 29.460 0.028 0.000 1.138 210 W HN 0.150 nan 8.180 nan 0.000 0.515 211 L N 0.166 121.561 121.223 0.287 0.000 2.046 211 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 211 L C 2.363 179.325 176.870 0.152 0.000 1.077 211 L CA 1.442 56.397 54.840 0.192 0.000 0.747 211 L CB -0.811 41.361 42.059 0.189 0.000 0.896 211 L HN -0.090 nan 8.230 nan 0.000 0.432 212 K N -0.157 120.334 120.400 0.150 0.000 2.211 212 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 212 K C 1.750 178.401 176.600 0.085 0.000 1.050 212 K CA 1.073 57.429 56.287 0.116 0.000 0.945 212 K CB -0.255 32.288 32.500 0.072 0.000 0.732 212 K HN 0.360 nan 8.250 nan 0.000 0.451 213 G N 1.160 110.018 108.800 0.098 0.000 3.181 213 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.219 213 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.219 213 G C 0.063 174.966 174.900 0.004 0.000 1.182 213 G CA -0.405 44.735 45.100 0.067 0.000 0.791 213 G HN 0.159 nan 8.290 nan 0.000 0.537 214 N N 0.745 119.449 118.700 0.007 0.000 2.458 214 N HA 0.103 4.843 4.740 -0.001 0.000 0.258 214 N C 1.515 176.967 175.510 -0.097 0.000 1.219 214 N CA 0.886 53.900 53.050 -0.060 0.000 0.902 214 N CB 1.089 39.570 38.487 -0.011 0.000 1.076 214 N HN 0.014 nan 8.380 nan 0.000 0.455 215 T N -1.972 112.462 114.554 -0.199 0.000 3.054 215 T HA 0.037 4.386 4.350 -0.001 0.000 0.255 215 T C 1.131 175.790 174.700 -0.068 0.000 1.035 215 T CA 0.524 62.532 62.100 -0.154 0.000 0.941 215 T CB -0.486 68.215 68.868 -0.278 0.000 1.026 215 T HN 0.552 nan 8.240 nan 0.000 0.533 216 T N -2.357 112.162 114.554 -0.058 0.000 3.054 216 T HA 0.370 4.719 4.350 -0.001 0.000 0.255 216 T C 1.731 176.418 174.700 -0.021 0.000 1.035 216 T CA 0.325 62.412 62.100 -0.021 0.000 0.941 216 T CB 0.041 68.896 68.868 -0.021 0.000 1.026 216 T HN 0.336 nan 8.240 nan 0.000 0.533 217 G N 0.361 109.153 108.800 -0.014 0.000 3.337 217 G HA2 0.416 4.375 3.960 -0.001 0.000 0.246 217 G HA3 0.416 4.375 3.960 -0.001 0.000 0.246 217 G C 1.289 176.191 174.900 0.003 0.000 1.131 217 G CA 0.085 45.181 45.100 -0.006 0.000 0.773 217 G HN 0.508 nan 8.290 nan 0.000 0.544 218 G N 0.810 109.614 108.800 0.007 0.000 2.475 218 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.220 218 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.220 218 G C 1.469 176.373 174.900 0.008 0.000 1.125 218 G CA 0.751 45.858 45.100 0.012 0.000 0.755 218 G HN 0.480 nan 8.290 nan 0.000 0.565 219 Q N -0.056 119.747 119.800 0.006 0.000 2.220 219 Q HA 0.389 4.728 4.340 -0.001 0.000 0.205 219 Q C 1.321 177.317 176.000 -0.006 0.000 0.865 219 Q CA -0.131 55.673 55.803 0.003 0.000 0.960 219 Q CB 1.061 29.807 28.738 0.013 0.000 1.097 219 Q HN 0.379 nan 8.270 nan 0.000 0.493 220 S N -0.940 114.755 115.700 -0.008 0.000 3.884 220 S HA 0.300 4.769 4.470 -0.001 0.000 0.212 220 S C 1.424 176.015 174.600 -0.016 0.000 1.037 220 S CA -0.592 57.599 58.200 -0.014 0.000 1.611 220 S CB -0.196 62.995 63.200 -0.015 0.000 0.898 220 S HN 0.147 nan 8.310 nan 0.000 0.672 221 I N 1.819 122.382 120.570 -0.011 0.000 2.185 221 I HA -0.300 3.869 4.170 -0.001 0.000 0.246 221 I C 2.643 178.760 176.117 -0.001 0.000 1.088 221 I CA 1.515 62.810 61.300 -0.009 0.000 1.347 221 I CB -0.402 37.597 38.000 -0.001 0.000 1.041 221 I HN 0.382 nan 8.210 nan 0.000 0.415 222 R N 0.551 121.057 120.500 0.011 0.000 2.105 222 R HA -0.175 4.165 4.340 -0.001 0.000 0.239 222 R C 2.380 178.675 176.300 -0.009 0.000 1.135 222 R CA 1.515 57.626 56.100 0.018 0.000 0.967 222 R CB -0.514 29.803 30.300 0.028 0.000 0.861 222 R HN 0.405 nan 8.270 nan 0.000 0.442 223 A N 0.427 123.238 122.820 -0.016 0.000 2.070 223 A HA -0.060 4.259 4.320 -0.001 0.000 0.220 223 A C 2.009 179.562 177.584 -0.051 0.000 1.159 223 A CA 1.585 53.604 52.037 -0.029 0.000 0.656 223 A CB -0.433 18.552 19.000 -0.023 0.000 0.800 223 A HN 0.467 nan 8.150 nan 0.000 0.453 224 G N -1.199 107.566 108.800 -0.057 0.000 3.233 224 G HA2 0.454 4.413 3.960 -0.001 0.000 0.234 224 G HA3 0.454 4.413 3.960 -0.001 0.000 0.234 224 G C 0.242 175.068 174.900 -0.124 0.000 1.137 224 G CA -0.229 44.824 45.100 -0.080 0.000 0.763 224 G HN 0.341 nan 8.290 nan 0.000 0.549 225 L N -0.031 121.107 121.223 -0.142 0.000 2.319 225 L HA 0.449 4.789 4.340 -0.001 0.000 0.267 225 L C -2.358 174.280 176.870 -0.387 0.000 1.011 225 L CA -2.366 52.303 54.840 -0.286 0.000 0.818 225 L CB 1.915 43.907 42.059 -0.112 0.000 1.316 225 L HN -0.218 nan 8.230 nan 0.000 0.432 226 P HA 0.011 nan 4.420 nan 0.000 0.264 226 P C 0.204 177.356 177.300 -0.247 0.000 1.193 226 P CA 0.071 62.828 63.100 -0.572 0.000 0.763 226 P CB 0.945 32.011 31.700 -1.056 0.000 0.810 227 A N 3.852 126.653 122.820 -0.032 0.000 1.986 227 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 227 A C 1.691 179.376 177.584 0.168 0.000 1.171 227 A CA 1.801 53.872 52.037 0.057 0.000 0.640 227 A CB -1.248 17.779 19.000 0.045 0.000 0.811 227 A HN 0.770 nan 8.150 nan 0.000 0.451 228 H N -3.733 115.366 119.070 0.049 0.000 2.548 228 H HA 0.006 4.561 4.556 -0.001 0.000 0.265 228 H C -0.163 175.347 175.328 0.303 0.000 0.969 228 H CA -0.315 55.821 56.048 0.148 0.000 1.155 228 H CB -0.682 29.164 29.762 0.139 0.000 1.394 228 H HN 0.480 nan 8.280 nan 0.000 0.570 229 W N 1.944 123.080 121.300 -0.274 0.000 2.158 229 W HA 0.281 4.941 4.660 -0.001 0.000 0.339 229 W C 0.048 176.560 176.519 -0.012 0.000 1.294 229 W CA -0.812 56.414 57.345 -0.197 0.000 1.231 229 W CB 0.460 29.831 29.460 -0.149 0.000 1.143 229 W HN -0.212 nan 8.180 nan 0.000 0.571 230 V N 4.332 124.393 119.914 0.245 0.000 2.509 230 V HA 0.485 4.604 4.120 -0.001 0.000 0.284 230 V C 0.018 176.334 176.094 0.371 0.000 1.047 230 V CA -0.794 61.648 62.300 0.237 0.000 0.952 230 V CB 1.042 32.941 31.823 0.126 0.000 0.988 230 V HN 0.254 nan 8.190 nan 0.000 0.469 231 V N 2.862 122.955 119.914 0.298 0.000 2.888 231 V HA 0.842 4.962 4.120 -0.001 0.000 0.309 231 V C 0.240 176.490 176.094 0.259 0.000 1.114 231 V CA -0.459 62.014 62.300 0.287 0.000 0.940 231 V CB 2.229 34.161 31.823 0.182 0.000 1.021 231 V HN 0.976 nan 8.190 nan 0.000 0.426 232 G N 2.266 111.225 108.800 0.265 0.000 2.590 232 G HA2 0.774 4.734 3.960 -0.001 0.000 0.310 232 G HA3 0.774 4.734 3.960 -0.001 0.000 0.310 232 G C -1.567 173.408 174.900 0.125 0.000 1.347 232 G CA -0.267 44.961 45.100 0.214 0.000 0.963 232 G HN 0.809 nan 8.290 nan 0.000 0.494 233 D N 0.298 120.756 120.400 0.097 0.000 2.639 233 D HA 0.541 5.180 4.640 -0.001 0.000 0.271 233 D C -1.438 174.897 176.300 0.058 0.000 1.254 233 D CA -0.872 53.167 54.000 0.064 0.000 0.810 233 D CB 2.516 43.343 40.800 0.045 0.000 1.351 233 D HN 0.308 nan 8.370 nan 0.000 0.427 234 K N 0.744 121.174 120.400 0.050 0.000 2.578 234 K HA 0.385 4.705 4.320 -0.001 0.000 0.250 234 K C -0.660 175.959 176.600 0.031 0.000 0.955 234 K CA -0.314 55.999 56.287 0.043 0.000 0.825 234 K CB 1.340 33.880 32.500 0.065 0.000 1.151 234 K HN 0.594 nan 8.250 nan 0.000 0.432 235 T N -0.070 114.483 114.554 -0.002 0.000 2.788 235 T HA 0.792 5.141 4.350 -0.001 0.000 0.280 235 T C 0.402 175.066 174.700 -0.060 0.000 0.984 235 T CA -0.484 61.595 62.100 -0.034 0.000 0.972 235 T CB 1.401 70.222 68.868 -0.078 0.000 1.039 235 T HN 0.596 nan 8.240 nan 0.000 0.530 236 G N -1.033 107.698 108.800 -0.115 0.000 2.766 236 G HA2 0.693 4.652 3.960 -0.001 0.000 0.297 236 G HA3 0.693 4.652 3.960 -0.001 0.000 0.297 236 G C -1.532 173.180 174.900 -0.314 0.000 1.431 236 G CA -0.562 44.438 45.100 -0.166 0.000 1.042 236 G HN 1.125 nan 8.290 nan 0.000 0.542 237 A N 0.182 122.731 122.820 -0.452 0.000 2.465 237 A HA 0.846 5.165 4.320 -0.001 0.000 0.292 237 A C -0.118 177.201 177.584 -0.443 0.000 1.041 237 A CA -0.109 51.441 52.037 -0.812 0.000 0.718 237 A CB 0.525 18.439 19.000 -1.810 0.000 1.266 237 A HN 2.323 nan 8.150 nan 0.000 0.403 241 Y N 0.703 121.027 120.300 0.040 0.000 3.929 241 Y HA -0.104 4.445 4.550 -0.001 0.000 0.225 241 Y C 1.323 177.245 175.900 0.037 0.000 1.200 241 Y CA 1.395 59.499 58.100 0.007 0.000 1.791 241 Y CB -1.691 36.755 38.460 -0.023 0.000 1.561 241 Y HN 0.864 nan 8.280 nan 0.000 0.657 242 G N -0.065 108.834 108.800 0.165 0.000 2.296 242 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.282 242 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.282 242 G C 0.247 175.385 174.900 0.396 0.000 1.014 242 G CA 0.587 45.854 45.100 0.278 0.000 0.812 242 G HN 0.582 nan 8.290 nan 0.000 0.508 243 T N 1.519 116.272 114.554 0.332 0.000 2.817 243 T HA 0.450 4.799 4.350 -0.001 0.000 0.295 243 T C 0.519 175.305 174.700 0.144 0.000 0.958 243 T CA 0.964 63.177 62.100 0.189 0.000 1.157 243 T CB 0.834 69.766 68.868 0.107 0.000 0.898 243 T HN 0.318 nan 8.240 nan 0.000 0.536 244 T N 5.735 120.404 114.554 0.192 0.000 2.847 244 T HA 0.488 4.838 4.350 -0.001 0.000 0.291 244 T C -0.222 174.541 174.700 0.105 0.000 0.998 244 T CA -1.015 61.136 62.100 0.085 0.000 0.967 244 T CB 0.853 69.864 68.868 0.239 0.000 0.954 244 T HN 0.424 nan 8.240 nan 0.000 0.441 245 N N 1.939 120.641 118.700 0.004 0.000 2.469 245 N HA 0.765 5.505 4.740 -0.001 0.000 0.286 245 N C -1.506 174.054 175.510 0.083 0.000 1.275 245 N CA -0.677 52.441 53.050 0.114 0.000 0.790 245 N CB 2.190 40.710 38.487 0.055 0.000 1.446 245 N HN 0.636 nan 8.380 nan 0.000 0.501 246 D N 0.074 120.563 120.400 0.149 0.000 2.746 246 D HA 0.357 4.996 4.640 -0.001 0.000 0.211 246 D C -1.444 174.885 176.300 0.049 0.000 1.242 246 D CA -0.455 53.587 54.000 0.070 0.000 0.790 246 D CB 0.955 41.768 40.800 0.022 0.000 1.744 246 D HN 0.491 nan 8.370 nan 0.000 0.520 247 I N -0.096 120.499 120.570 0.041 0.000 2.545 247 I HA 1.018 5.188 4.170 -0.001 0.000 0.292 247 I C -1.028 175.089 176.117 -0.001 0.000 1.040 247 I CA -0.787 60.510 61.300 -0.006 0.000 1.068 247 I CB 1.989 40.001 38.000 0.019 0.000 1.251 247 I HN 0.456 nan 8.210 nan 0.000 0.424 248 A N 4.623 127.423 122.820 -0.033 0.000 2.606 248 A HA 0.806 5.125 4.320 -0.001 0.000 0.293 248 A C -1.446 176.080 177.584 -0.097 0.000 1.082 248 A CA -0.665 51.354 52.037 -0.030 0.000 0.685 248 A CB 1.938 20.933 19.000 -0.007 0.000 1.284 248 A HN 0.572 nan 8.150 nan 0.000 0.408 249 V N 1.434 121.269 119.914 -0.132 0.000 2.398 249 V HA 0.547 4.666 4.120 -0.001 0.000 0.286 249 V C -0.500 175.326 176.094 -0.447 0.000 1.026 249 V CA -0.127 61.952 62.300 -0.369 0.000 0.868 249 V CB 1.022 32.566 31.823 -0.464 0.000 0.982 249 V HN 0.637 nan 8.190 nan 0.000 0.443 250 I N 3.617 123.859 120.570 -0.545 0.000 2.509 250 I HA 0.428 4.598 4.170 -0.001 0.000 0.293 250 I C -0.875 174.905 176.117 -0.561 0.000 1.020 250 I CA -0.362 60.737 61.300 -0.336 0.000 1.088 250 I CB 2.164 40.095 38.000 -0.115 0.000 1.267 250 I HN 0.519 nan 8.210 nan 0.000 0.430 251 W N 7.716 128.906 121.300 -0.184 0.000 2.299 251 W HA 0.331 4.991 4.660 0.000 0.000 0.319 251 W C -2.506 173.690 176.519 -0.538 0.000 1.008 251 W CA -1.463 55.715 57.345 -0.278 0.000 1.384 251 W CB 1.554 30.914 29.460 -0.166 0.000 1.220 251 W HN 0.177 nan 8.180 nan 0.000 0.402 255 D N 0.891 121.269 120.400 -0.036 0.000 2.427 255 D HA 0.198 4.838 4.640 -0.001 0.000 0.224 255 D C 0.153 176.434 176.300 -0.031 0.000 1.157 255 D CA -0.098 53.890 54.000 -0.019 0.000 0.828 255 D CB 0.133 40.933 40.800 0.000 0.000 0.974 255 D HN -0.051 nan 8.370 nan 0.000 0.498 256 R N 0.378 120.830 120.500 -0.081 0.000 2.549 256 R HA 0.680 5.020 4.340 -0.001 0.000 0.267 256 R C 0.130 176.377 176.300 -0.088 0.000 1.045 256 R CA -0.507 55.537 56.100 -0.092 0.000 1.115 256 R CB 0.921 31.134 30.300 -0.144 0.000 1.121 256 R HN 0.121 nan 8.270 nan 0.000 0.543 257 A N 3.232 126.003 122.820 -0.082 0.000 2.531 257 A HA 0.193 4.513 4.320 -0.001 0.000 0.236 257 A C -2.063 175.417 177.584 -0.175 0.000 1.062 257 A CA -0.784 51.204 52.037 -0.083 0.000 0.760 257 A CB -0.475 18.480 19.000 -0.075 0.000 0.995 257 A HN 0.436 nan 8.150 nan 0.000 0.501 258 P HA 0.263 nan 4.420 nan 0.000 0.268 258 P C -0.824 176.237 177.300 -0.398 0.000 1.208 258 P CA 0.255 63.047 63.100 -0.513 0.000 0.777 258 P CB 0.355 31.639 31.700 -0.694 0.000 0.875 259 L N 1.461 122.417 121.223 -0.445 0.000 2.346 259 L HA 0.563 4.902 4.340 -0.001 0.000 0.274 259 L C -0.565 176.127 176.870 -0.296 0.000 1.007 259 L CA -1.142 53.523 54.840 -0.293 0.000 0.818 259 L CB 2.091 44.016 42.059 -0.225 0.000 1.284 259 L HN 0.026 nan 8.230 nan 0.000 0.424 260 V N 3.803 123.591 119.914 -0.208 0.000 2.409 260 V HA 0.467 4.587 4.120 -0.001 0.000 0.291 260 V C -0.590 175.425 176.094 -0.133 0.000 1.020 260 V CA -0.476 61.715 62.300 -0.181 0.000 0.848 260 V CB 1.979 33.709 31.823 -0.154 0.000 0.990 260 V HN 0.448 nan 8.190 nan 0.000 0.430 261 L N 6.482 127.632 121.223 -0.121 0.000 2.386 261 L HA 0.831 5.170 4.340 -0.001 0.000 0.271 261 L C -0.893 175.901 176.870 -0.127 0.000 0.993 261 L CA -0.212 54.564 54.840 -0.106 0.000 0.819 261 L CB 2.175 44.189 42.059 -0.075 0.000 1.294 261 L HN 0.397 nan 8.230 nan 0.000 0.414 262 V N 3.206 123.014 119.914 -0.177 0.000 2.444 262 V HA 0.634 4.754 4.120 -0.001 0.000 0.294 262 V C -0.415 175.495 176.094 -0.308 0.000 1.022 262 V CA -0.231 61.894 62.300 -0.293 0.000 0.850 262 V CB 2.036 33.590 31.823 -0.447 0.000 0.992 262 V HN 0.877 nan 8.190 nan 0.000 0.426 263 T N 1.939 116.349 114.554 -0.240 0.000 2.892 263 T HA 0.671 5.020 4.350 -0.001 0.000 0.311 263 T C -1.112 173.589 174.700 0.002 0.000 1.033 263 T CA -0.590 61.427 62.100 -0.138 0.000 0.991 263 T CB 0.629 69.461 68.868 -0.060 0.000 0.981 263 T HN 0.267 nan 8.240 nan 0.000 0.457 264 Y N 2.454 122.613 120.300 -0.236 0.000 2.409 264 Y HA 0.801 5.350 4.550 -0.001 0.000 0.339 264 Y C -0.581 175.244 175.900 -0.125 0.000 1.033 264 Y CA -2.439 55.478 58.100 -0.304 0.000 1.094 264 Y CB 1.835 39.836 38.460 -0.765 0.000 1.210 264 Y HN 0.801 nan 8.280 nan 0.000 0.456 265 F N 1.140 121.145 119.950 0.092 0.000 2.615 265 F HA 0.578 5.105 4.527 -0.001 0.000 0.312 265 F C -0.986 174.970 175.800 0.260 0.000 1.119 265 F CA -0.440 57.677 58.000 0.195 0.000 0.979 265 F CB 2.042 41.118 39.000 0.126 0.000 1.266 265 F HN 0.398 nan 8.300 nan 0.000 0.444 266 T N 4.519 118.780 114.554 -0.488 0.000 2.900 266 T HA 0.572 4.922 4.350 -0.001 0.000 0.303 266 T C -1.447 172.902 174.700 -0.585 0.000 1.142 266 T CA -0.359 61.519 62.100 -0.370 0.000 1.007 266 T CB 1.770 70.605 68.868 -0.056 0.000 1.156 266 T HN 0.760 nan 8.240 nan 0.000 0.490 267 Q N 2.081 121.716 119.800 -0.274 0.000 2.445 267 Q HA 0.410 4.749 4.340 -0.001 0.000 0.281 267 Q C -1.888 174.134 176.000 0.036 0.000 1.101 267 Q CA -2.206 53.508 55.803 -0.148 0.000 0.833 267 Q CB 1.767 30.467 28.738 -0.064 0.000 1.416 267 Q HN 0.325 nan 8.270 nan 0.000 0.451 268 P HA -0.118 nan 4.420 nan 0.000 0.219 268 P C -0.649 176.746 177.300 0.157 0.000 1.150 268 P CA 1.061 64.219 63.100 0.096 0.000 0.814 268 P CB 0.373 32.102 31.700 0.048 0.000 0.787 269 Q N -0.193 119.646 119.800 0.065 0.000 2.256 269 Q HA 0.142 4.482 4.340 -0.001 0.000 0.254 269 Q C 1.275 177.102 176.000 -0.288 0.000 0.916 269 Q CA -0.216 55.553 55.803 -0.057 0.000 0.932 269 Q CB 0.411 29.111 28.738 -0.064 0.000 1.207 269 Q HN -0.022 nan 8.270 nan 0.000 0.426 270 Q N 2.183 121.601 119.800 -0.637 0.000 2.181 270 Q HA -0.192 4.147 4.340 -0.001 0.000 0.205 270 Q C -0.030 175.624 176.000 -0.578 0.000 0.980 270 Q CA 1.815 56.879 55.803 -1.232 0.000 0.862 270 Q CB 0.311 28.496 28.738 -0.921 0.000 0.905 270 Q HN 0.854 nan 8.270 nan 0.000 0.429 271 D N -1.037 119.159 120.400 -0.340 0.000 2.388 271 D HA 0.202 4.841 4.640 -0.001 0.000 0.221 271 D C -0.094 176.082 176.300 -0.207 0.000 1.133 271 D CA 0.053 53.906 54.000 -0.244 0.000 0.831 271 D CB -0.348 40.338 40.800 -0.191 0.000 0.962 271 D HN 0.178 nan 8.370 nan 0.000 0.502 272 A N 1.000 123.719 122.820 -0.169 0.000 2.520 272 A HA 0.202 4.521 4.320 -0.001 0.000 0.235 272 A C 0.690 178.178 177.584 -0.159 0.000 1.065 272 A CA -0.092 51.885 52.037 -0.101 0.000 0.764 272 A CB 0.485 19.474 19.000 -0.018 0.000 1.002 272 A HN 0.002 nan 8.150 nan 0.000 0.502 273 K N 1.087 121.406 120.400 -0.135 0.000 2.154 273 K HA 0.146 4.466 4.320 -0.001 0.000 0.264 273 K C -0.122 176.457 176.600 -0.034 0.000 1.008 273 K CA -0.262 55.891 56.287 -0.223 0.000 0.937 273 K CB 0.373 32.793 32.500 -0.133 0.000 1.002 273 K HN 0.723 nan 8.250 nan 0.000 0.469 274 W N 1.540 122.868 121.300 0.047 0.000 2.158 274 W HA 0.106 4.766 4.660 -0.001 0.000 0.339 274 W C 0.708 177.280 176.519 0.089 0.000 1.294 274 W CA -0.255 57.139 57.345 0.081 0.000 1.231 274 W CB 0.001 29.486 29.460 0.043 0.000 1.143 274 W HN 0.145 nan 8.180 nan 0.000 0.571 275 R N 2.317 123.039 120.500 0.370 0.000 2.724 275 R HA 0.134 4.473 4.340 -0.001 0.000 0.284 275 R C 1.024 177.363 176.300 0.064 0.000 1.481 275 R CA -0.470 55.730 56.100 0.167 0.000 1.652 275 R CB 0.333 30.689 30.300 0.094 0.000 1.175 275 R HN 0.518 nan 8.270 nan 0.000 0.613 276 K N 0.615 121.064 120.400 0.081 0.000 2.147 276 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 276 K C 1.241 177.825 176.600 -0.026 0.000 1.049 276 K CA 1.760 58.060 56.287 0.023 0.000 0.936 276 K CB 0.238 32.756 32.500 0.030 0.000 0.722 276 K HN 0.390 nan 8.250 nan 0.000 0.446 277 D N 0.851 121.234 120.400 -0.030 0.000 2.221 277 D HA -0.143 4.496 4.640 -0.001 0.000 0.204 277 D C 1.766 178.000 176.300 -0.109 0.000 0.982 277 D CA 0.943 54.910 54.000 -0.056 0.000 0.857 277 D CB -0.410 40.365 40.800 -0.042 0.000 0.934 277 D HN 0.009 nan 8.370 nan 0.000 0.475 278 V N 0.982 120.788 119.914 -0.181 0.000 2.427 278 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 278 V C 2.751 178.710 176.094 -0.225 0.000 1.051 278 V CA 0.953 63.074 62.300 -0.298 0.000 1.048 278 V CB -0.416 31.004 31.823 -0.672 0.000 0.666 278 V HN 0.221 nan 8.190 nan 0.000 0.456 279 L N 0.051 121.181 121.223 -0.155 0.000 2.093 279 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 279 L C 2.754 179.577 176.870 -0.078 0.000 1.085 279 L CA 1.447 56.232 54.840 -0.091 0.000 0.755 279 L CB -0.920 41.115 42.059 -0.040 0.000 0.904 279 L HN 0.352 nan 8.230 nan 0.000 0.435 280 A N 0.424 123.200 122.820 -0.072 0.000 1.902 280 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 280 A C 2.554 180.093 177.584 -0.074 0.000 1.181 280 A CA 1.739 53.739 52.037 -0.061 0.000 0.623 280 A CB -0.596 18.372 19.000 -0.052 0.000 0.818 280 A HN 0.389 nan 8.150 nan 0.000 0.443 281 A N -0.233 122.533 122.820 -0.090 0.000 1.930 281 A HA 0.210 4.529 4.320 -0.001 0.000 0.217 281 A C 2.478 180.004 177.584 -0.096 0.000 1.175 281 A CA 1.910 53.891 52.037 -0.093 0.000 0.627 281 A CB -0.923 18.014 19.000 -0.106 0.000 0.815 281 A HN 1.018 nan 8.150 nan 0.000 0.443 282 A N -0.105 122.649 122.820 -0.109 0.000 1.933 282 A HA 0.184 4.504 4.320 -0.001 0.000 0.218 282 A C 2.480 180.018 177.584 -0.077 0.000 1.175 282 A CA 1.970 53.943 52.037 -0.107 0.000 0.628 282 A CB -0.928 18.005 19.000 -0.112 0.000 0.814 282 A HN 0.994 nan 8.150 nan 0.000 0.444 283 A N -0.100 122.682 122.820 -0.063 0.000 1.898 283 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 283 A C 2.135 179.697 177.584 -0.036 0.000 1.181 283 A CA 1.959 53.972 52.037 -0.039 0.000 0.620 283 A CB -0.470 18.511 19.000 -0.031 0.000 0.819 283 A HN 0.555 nan 8.150 nan 0.000 0.442 284 K N -0.258 120.108 120.400 -0.058 0.000 2.063 284 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 284 K C 1.822 178.393 176.600 -0.049 0.000 1.048 284 K CA 1.695 57.941 56.287 -0.067 0.000 0.928 284 K CB -0.325 32.130 32.500 -0.075 0.000 0.713 284 K HN 0.507 nan 8.250 nan 0.000 0.442 285 I N 1.005 121.544 120.570 -0.052 0.000 2.179 285 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 285 I C 2.221 178.323 176.117 -0.025 0.000 1.088 285 I CA 1.285 62.557 61.300 -0.045 0.000 1.357 285 I CB -0.177 37.782 38.000 -0.067 0.000 1.051 285 I HN 0.131 nan 8.210 nan 0.000 0.409 286 V N -2.163 117.737 119.914 -0.023 0.000 3.306 286 V HA -0.035 4.084 4.120 -0.001 0.000 0.264 286 V C 1.909 178.020 176.094 0.027 0.000 1.149 286 V CA 1.543 63.840 62.300 -0.004 0.000 1.143 286 V CB -1.100 30.715 31.823 -0.015 0.000 0.767 286 V HN 0.563 nan 8.190 nan 0.000 0.476 287 T N -3.081 111.505 114.554 0.052 0.000 3.069 287 T HA 0.176 4.525 4.350 -0.001 0.000 0.252 287 T C 0.723 175.516 174.700 0.154 0.000 1.053 287 T CA -0.112 62.073 62.100 0.141 0.000 0.964 287 T CB -0.150 68.870 68.868 0.253 0.000 1.005 287 T HN 0.491 nan 8.240 nan 0.000 0.532 288 E N 1.972 122.212 120.200 0.067 0.000 2.480 288 E HA 0.257 4.606 4.350 -0.001 0.000 0.258 288 E C 1.263 177.912 176.600 0.081 0.000 0.984 288 E CA 1.098 57.528 56.400 0.051 0.000 0.930 288 E CB 0.088 29.796 29.700 0.013 0.000 0.936 288 E HN 0.647 nan 8.360 nan 0.000 0.466 289 G N 4.215 113.078 108.800 0.106 0.000 2.143 289 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.248 289 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.248 289 G C 0.256 175.231 174.900 0.125 0.000 0.991 289 G CA 0.533 45.695 45.100 0.104 0.000 0.689 289 G HN 0.452 nan 8.290 nan 0.000 0.522 290 K N 0.000 120.521 120.400 0.202 0.000 2.780 290 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.364 56.287 0.128 0.000 0.838 290 K CB 0.000 32.565 32.500 0.108 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543