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 3bgt_1_C DATA FIRST_RESID 2 DATA SEQUENCE KQQEVRQRAF AXPLTSPAFP PGPYRFVNRE YXIITYRTDP AAIEAVLPEP DATA SEQUENCE LQXAEPVVRY EFIRXPDSTG FGDYSESGQV IPVTFRGERG SYTLAXFLDD DATA SEQUENCE QPPLAGGREL WGFPKKAGKP RLEVHQDTLV GSLDFGPVRI ATGTXGYKYE DATA SEQUENCE ALDRSALLAS LAEPNFLLKI IPHVDGSPRI CELVRYHTTD VAIKGAWSAP DATA SEQUENCE GSLELHPHAL APVAALPVLE VLSARHFVCD LTLDLGTVVF DYL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2 K CB 0.000 32.500 32.500 0.001 0.000 1.064 3 Q N 1.561 121.362 119.800 0.003 0.000 2.173 3 Q HA -0.303 4.037 4.340 0.000 0.000 0.208 3 Q C 1.316 177.319 176.000 0.005 0.000 0.989 3 Q CA 1.862 57.667 55.803 0.004 0.000 0.872 3 Q CB 0.206 28.947 28.738 0.004 0.000 0.909 3 Q HN 0.544 nan 8.270 nan 0.000 0.420 4 Q N 0.562 120.364 119.800 0.004 0.000 2.049 4 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 4 Q C 1.591 177.594 176.000 0.005 0.000 0.971 4 Q CA 1.744 57.550 55.803 0.005 0.000 0.833 4 Q CB 0.032 28.772 28.738 0.003 0.000 0.896 4 Q HN 0.571 nan 8.270 nan 0.000 0.434 5 E N -0.508 119.694 120.200 0.003 0.000 2.204 5 E HA -0.094 4.256 4.350 0.000 0.000 0.194 5 E C 2.070 178.673 176.600 0.005 0.000 0.989 5 E CA 0.758 57.159 56.400 0.003 0.000 0.824 5 E CB 0.177 29.877 29.700 0.000 0.000 0.756 5 E HN 0.081 nan 8.360 nan 0.000 0.477 6 V N 1.183 121.101 119.914 0.006 0.000 2.261 6 V HA -0.295 3.825 4.120 0.000 0.000 0.246 6 V C 2.415 178.516 176.094 0.012 0.000 1.047 6 V CA 2.002 64.306 62.300 0.008 0.000 1.015 6 V CB -0.446 31.381 31.823 0.006 0.000 0.642 6 V HN 0.199 nan 8.190 nan 0.000 0.446 7 R N -0.558 119.949 120.500 0.012 0.000 2.091 7 R HA -0.247 4.093 4.340 0.000 0.000 0.238 7 R C 2.429 178.741 176.300 0.020 0.000 1.136 7 R CA 2.081 58.190 56.100 0.016 0.000 0.959 7 R CB -0.224 30.084 30.300 0.013 0.000 0.856 7 R HN 0.577 nan 8.270 nan 0.000 0.437 8 Q N -0.505 119.304 119.800 0.015 0.000 2.167 8 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 8 Q C 1.825 177.835 176.000 0.016 0.000 0.970 8 Q CA 1.341 57.152 55.803 0.013 0.000 0.855 8 Q CB 0.262 29.004 28.738 0.006 0.000 0.911 8 Q HN 0.301 nan 8.270 nan 0.000 0.438 9 R N -0.578 119.932 120.500 0.017 0.000 2.189 9 R HA 0.234 4.574 4.340 0.000 0.000 0.203 9 R C 0.393 176.720 176.300 0.045 0.000 1.012 9 R CA 0.282 56.394 56.100 0.019 0.000 1.015 9 R CB 0.278 30.582 30.300 0.008 0.000 0.938 9 R HN 0.015 nan 8.270 nan 0.000 0.472 10 A N 0.973 123.820 122.820 0.046 0.000 2.545 10 A HA -0.004 4.316 4.320 0.000 0.000 0.253 10 A C 0.175 177.833 177.584 0.125 0.000 1.074 10 A CA 0.446 52.517 52.037 0.057 0.000 0.760 10 A CB -0.094 18.923 19.000 0.028 0.000 1.005 10 A HN 0.456 nan 8.150 nan 0.000 0.506 11 F N 2.298 122.207 119.950 -0.068 0.000 2.212 11 F HA 0.580 5.107 4.527 0.000 0.000 0.262 11 F C 0.752 176.475 175.800 -0.129 0.000 0.906 11 F CA 0.749 58.698 58.000 -0.084 0.000 1.127 11 F CB 0.123 39.061 39.000 -0.104 0.000 1.178 11 F HN 0.752 nan 8.300 nan 0.000 0.779 15 L N 1.730 122.943 121.223 -0.017 0.000 2.026 15 L HA -0.270 4.070 4.340 0.000 0.000 0.231 15 L C 1.887 178.755 176.870 -0.004 0.000 1.095 15 L CA 3.185 58.020 54.840 -0.008 0.000 0.810 15 L CB -1.090 40.967 42.059 -0.003 0.000 0.909 15 L HN 0.773 nan 8.230 nan 0.000 0.444 16 T N -4.600 109.952 114.554 -0.005 0.000 3.118 16 T HA 0.054 4.404 4.350 0.000 0.000 0.260 16 T C 1.041 175.738 174.700 -0.005 0.000 1.139 16 T CA 0.654 62.751 62.100 -0.004 0.000 1.085 16 T CB -0.265 68.600 68.868 -0.003 0.000 0.934 16 T HN 0.376 nan 8.240 nan 0.000 0.518 17 S N 1.763 117.460 115.700 -0.005 0.000 2.708 17 S HA 0.404 4.874 4.470 0.000 0.000 0.141 17 S C -3.089 171.509 174.600 -0.004 0.000 1.349 17 S CA -1.075 57.125 58.200 -0.001 0.000 1.206 17 S CB 0.155 63.357 63.200 0.004 0.000 1.603 17 S HN 0.080 nan 8.310 nan 0.000 0.415 18 P HA 0.116 nan 4.420 nan 0.000 0.263 18 P C 0.753 178.024 177.300 -0.049 0.000 1.175 18 P CA 0.191 63.252 63.100 -0.066 0.000 0.761 18 P CB 0.543 32.219 31.700 -0.040 0.000 0.794 19 A N 3.539 126.319 122.820 -0.065 0.000 2.125 19 A HA 0.060 4.380 4.320 0.000 0.000 0.219 19 A C 0.537 178.307 177.584 0.311 0.000 1.156 19 A CA 1.146 53.257 52.037 0.123 0.000 0.671 19 A CB -1.057 18.067 19.000 0.207 0.000 0.794 19 A HN 0.619 nan 8.150 nan 0.000 0.459 20 F N -3.767 116.309 119.950 0.209 0.000 2.665 20 F HA 0.725 5.252 4.527 0.000 0.000 0.308 20 F C -3.359 172.680 175.800 0.398 0.000 1.112 20 F CA -2.905 55.280 58.000 0.309 0.000 0.972 20 F CB 1.065 40.312 39.000 0.412 0.000 1.295 20 F HN -0.211 nan 8.300 nan 0.000 0.440 21 P HA 0.450 nan 4.420 nan 0.000 0.283 21 P C -2.583 174.860 177.300 0.239 0.000 1.278 21 P CA -1.858 61.344 63.100 0.170 0.000 0.834 21 P CB 1.719 33.431 31.700 0.019 0.000 1.150 22 P HA 0.003 nan 4.420 nan 0.000 0.217 22 P C 0.805 177.853 177.300 -0.419 0.000 1.150 22 P CA 1.762 64.589 63.100 -0.455 0.000 0.832 22 P CB -0.373 30.912 31.700 -0.692 0.000 0.787 23 G N -0.941 107.485 108.800 -0.622 0.000 2.548 23 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 23 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 23 G C -2.410 172.193 174.900 -0.494 0.000 1.308 23 G CA -0.473 44.032 45.100 -0.992 0.000 0.924 23 G HN 0.155 nan 8.290 nan 0.000 0.540 24 P HA 0.350 nan 4.420 nan 0.000 0.269 24 P C -1.097 175.944 177.300 -0.432 0.000 1.211 24 P CA 0.228 63.134 63.100 -0.324 0.000 0.781 24 P CB 0.064 31.715 31.700 -0.083 0.000 0.877 25 Y N 0.611 121.004 120.300 0.155 0.000 2.595 25 Y HA 0.398 4.948 4.550 0.000 0.000 0.336 25 Y C 1.066 177.018 175.900 0.087 0.000 0.996 25 Y CA -0.642 57.521 58.100 0.105 0.000 1.260 25 Y CB 0.692 39.395 38.460 0.405 0.000 1.108 25 Y HN 0.221 nan 8.280 nan 0.000 0.509 26 R N 2.603 123.090 120.500 -0.022 0.000 2.407 26 R HA 0.596 4.936 4.340 0.000 0.000 0.303 26 R C -1.945 174.251 176.300 -0.174 0.000 0.981 26 R CA -0.931 55.183 56.100 0.024 0.000 0.905 26 R CB 0.355 30.661 30.300 0.010 0.000 1.099 26 R HN 0.379 nan 8.270 nan 0.000 0.459 27 F N 3.397 123.430 119.950 0.139 0.000 2.467 27 F HA 0.503 5.030 4.527 0.000 0.000 0.336 27 F C -0.526 175.330 175.800 0.092 0.000 1.123 27 F CA -0.822 57.247 58.000 0.116 0.000 0.964 27 F CB 2.200 41.267 39.000 0.112 0.000 1.136 27 F HN 0.096 nan 8.300 nan 0.000 0.447 28 V N 4.009 124.049 119.914 0.210 0.000 2.487 28 V HA 0.325 4.445 4.120 0.000 0.000 0.298 28 V C -0.351 175.827 176.094 0.140 0.000 1.028 28 V CA -1.141 61.246 62.300 0.146 0.000 0.860 28 V CB 1.505 33.380 31.823 0.087 0.000 0.991 28 V HN 0.852 nan 8.190 nan 0.000 0.427 29 N N 3.255 122.037 118.700 0.138 0.000 2.740 29 N HA -0.149 4.591 4.740 0.000 0.000 0.248 29 N C 0.286 175.865 175.510 0.115 0.000 1.062 29 N CA 0.552 53.675 53.050 0.123 0.000 0.704 29 N CB -0.467 38.078 38.487 0.097 0.000 0.968 29 N HN 0.682 nan 8.380 nan 0.000 0.547 30 R N 1.036 121.620 120.500 0.140 0.000 2.623 30 R HA 0.109 4.449 4.340 0.000 0.000 0.271 30 R C 0.644 176.995 176.300 0.086 0.000 1.043 30 R CA 0.320 56.456 56.100 0.060 0.000 1.083 30 R CB 0.782 31.144 30.300 0.104 0.000 0.974 30 R HN 0.397 nan 8.270 nan 0.000 0.436 31 E N 2.243 122.428 120.200 -0.025 0.000 2.241 31 E HA 0.273 4.623 4.350 0.000 0.000 0.263 31 E C -1.299 175.255 176.600 -0.077 0.000 0.882 31 E CA -0.473 55.963 56.400 0.060 0.000 0.769 31 E CB 0.876 30.649 29.700 0.120 0.000 1.185 31 E HN 0.360 nan 8.360 nan 0.000 0.415 35 I N 4.840 125.596 120.570 0.309 0.000 2.328 35 I HA 0.325 4.495 4.170 0.000 0.000 0.287 35 I C 0.355 176.643 176.117 0.286 0.000 1.012 35 I CA -0.223 61.245 61.300 0.282 0.000 1.195 35 I CB 1.792 39.968 38.000 0.294 0.000 1.350 35 I HN 0.467 nan 8.210 nan 0.000 0.464 36 T N 6.358 121.032 114.554 0.200 0.000 2.780 36 T HA 0.392 4.742 4.350 0.000 0.000 0.294 36 T C -0.708 174.106 174.700 0.190 0.000 0.949 36 T CA -0.116 62.064 62.100 0.133 0.000 1.074 36 T CB 0.183 69.097 68.868 0.076 0.000 0.910 36 T HN 0.426 nan 8.240 nan 0.000 0.501 37 Y N 0.788 121.135 120.300 0.078 0.000 2.512 37 Y HA 0.695 5.245 4.550 0.000 0.000 0.348 37 Y C -0.231 175.699 175.900 0.048 0.000 0.990 37 Y CA -1.758 56.376 58.100 0.056 0.000 1.033 37 Y CB 1.158 39.649 38.460 0.050 0.000 1.259 37 Y HN 0.485 nan 8.280 nan 0.000 0.461 38 R N 2.138 122.755 120.500 0.195 0.000 2.438 38 R HA 0.500 4.840 4.340 0.000 0.000 0.287 38 R C -0.598 175.828 176.300 0.211 0.000 1.077 38 R CA 0.182 56.352 56.100 0.116 0.000 1.034 38 R CB 0.925 31.279 30.300 0.090 0.000 0.993 38 R HN 1.025 nan 8.270 nan 0.000 0.459 39 T N 0.982 115.612 114.554 0.125 0.000 2.773 39 T HA 0.119 4.469 4.350 0.000 0.000 0.278 39 T C -1.342 173.411 174.700 0.089 0.000 1.011 39 T CA -0.709 61.491 62.100 0.167 0.000 1.014 39 T CB 1.194 70.185 68.868 0.205 0.000 1.293 39 T HN 0.679 nan 8.240 nan 0.000 0.554 40 D N 1.153 121.603 120.400 0.084 0.000 2.358 40 D HA 0.266 4.906 4.640 0.000 0.000 0.258 40 D C -1.576 174.749 176.300 0.042 0.000 1.223 40 D CA -1.826 52.206 54.000 0.054 0.000 0.886 40 D CB 1.394 42.223 40.800 0.048 0.000 1.120 40 D HN 0.091 nan 8.370 nan 0.000 0.482 41 P HA -0.201 nan 4.420 nan 0.000 0.216 41 P C 0.977 178.288 177.300 0.018 0.000 1.154 41 P CA 1.960 65.072 63.100 0.019 0.000 0.865 41 P CB 0.103 31.812 31.700 0.014 0.000 0.789 42 A N -0.304 122.527 122.820 0.019 0.000 1.933 42 A HA -0.118 4.202 4.320 0.000 0.000 0.218 42 A C 2.319 179.916 177.584 0.022 0.000 1.175 42 A CA 2.065 54.112 52.037 0.017 0.000 0.628 42 A CB -1.525 17.485 19.000 0.016 0.000 0.814 42 A HN 0.214 nan 8.150 nan 0.000 0.444 43 A N -0.014 122.825 122.820 0.032 0.000 1.902 43 A HA -0.058 4.262 4.320 0.000 0.000 0.217 43 A C 2.119 179.729 177.584 0.043 0.000 1.181 43 A CA 1.462 53.524 52.037 0.041 0.000 0.623 43 A CB -0.550 18.485 19.000 0.057 0.000 0.818 43 A HN 0.501 nan 8.150 nan 0.000 0.443 44 I N -0.711 119.882 120.570 0.038 0.000 2.142 44 I HA -0.255 3.915 4.170 0.000 0.000 0.240 44 I C 2.535 178.664 176.117 0.021 0.000 1.078 44 I CA 1.646 62.968 61.300 0.035 0.000 1.343 44 I CB -0.543 37.471 38.000 0.024 0.000 1.046 44 I HN 0.411 nan 8.210 nan 0.000 0.405 45 E N 0.804 121.009 120.200 0.009 0.000 2.130 45 E HA -0.265 4.085 4.350 0.000 0.000 0.196 45 E C 2.184 178.782 176.600 -0.003 0.000 0.998 45 E CA 1.349 57.747 56.400 -0.005 0.000 0.806 45 E CB -0.146 29.551 29.700 -0.005 0.000 0.738 45 E HN 0.526 nan 8.360 nan 0.000 0.459 46 A N 0.427 123.253 122.820 0.009 0.000 2.172 46 A HA -0.099 4.221 4.320 0.000 0.000 0.216 46 A C 2.132 179.726 177.584 0.015 0.000 1.154 46 A CA 1.446 53.489 52.037 0.011 0.000 0.701 46 A CB -0.103 18.908 19.000 0.018 0.000 0.789 46 A HN 0.252 nan 8.150 nan 0.000 0.465 47 V N -4.479 115.450 119.914 0.025 0.000 3.562 47 V HA 0.405 4.525 4.120 0.000 0.000 0.270 47 V C 0.536 176.650 176.094 0.032 0.000 1.418 47 V CA -0.377 61.951 62.300 0.048 0.000 1.033 47 V CB -0.570 31.307 31.823 0.091 0.000 0.820 47 V HN 0.174 nan 8.190 nan 0.000 0.441 48 L N 4.466 125.672 121.223 -0.029 0.000 2.361 48 L HA 0.543 4.883 4.340 0.000 0.000 0.278 48 L C -2.188 174.569 176.870 -0.188 0.000 1.113 48 L CA -1.416 53.327 54.840 -0.162 0.000 0.849 48 L CB 0.756 42.732 42.059 -0.138 0.000 1.155 48 L HN 0.168 nan 8.230 nan 0.000 0.452 49 P HA 0.180 nan 4.420 nan 0.000 0.291 49 P C -0.647 176.545 177.300 -0.181 0.000 1.340 49 P CA -0.512 62.479 63.100 -0.181 0.000 0.799 49 P CB 0.766 32.367 31.700 -0.164 0.000 0.917 50 E N 4.579 124.708 120.200 -0.119 0.000 2.508 50 E HA -0.068 4.282 4.350 0.000 0.000 0.266 50 E C -1.121 175.359 176.600 -0.201 0.000 1.010 50 E CA -0.797 55.518 56.400 -0.142 0.000 0.955 50 E CB 0.439 30.087 29.700 -0.086 0.000 0.946 50 E HN 0.416 nan 8.360 nan 0.000 0.454 51 P HA -0.001 nan 4.420 nan 0.000 0.249 51 P C -0.346 176.857 177.300 -0.161 0.000 1.241 51 P CA 0.078 62.975 63.100 -0.338 0.000 0.781 51 P CB 0.236 31.634 31.700 -0.502 0.000 1.088 52 L N 0.576 121.646 121.223 -0.254 0.000 2.456 52 L HA 0.104 4.444 4.340 0.000 0.000 0.272 52 L C 0.990 177.770 176.870 -0.150 0.000 1.189 52 L CA 0.857 55.555 54.840 -0.237 0.000 0.846 52 L CB -0.345 41.471 42.059 -0.406 0.000 1.111 52 L HN 0.065 nan 8.230 nan 0.000 0.475 56 E N 0.688 120.889 120.200 0.002 0.000 2.459 56 E HA 0.132 4.482 4.350 0.000 0.000 0.264 56 E C -2.205 174.392 176.600 -0.005 0.000 1.055 56 E CA -0.484 55.915 56.400 -0.001 0.000 0.957 56 E CB -0.148 29.552 29.700 0.000 0.000 0.952 56 E HN 0.287 nan 8.360 nan 0.000 0.448 57 P HA 0.089 nan 4.420 nan 0.000 0.218 57 P C -0.301 176.983 177.300 -0.026 0.000 1.793 57 P CA -0.212 62.883 63.100 -0.007 0.000 0.941 57 P CB -0.115 31.589 31.700 0.007 0.000 1.919 58 V N -1.328 118.553 119.914 -0.055 0.000 2.864 58 V HA 0.715 4.835 4.120 0.000 0.000 0.314 58 V C -0.603 175.366 176.094 -0.208 0.000 1.073 58 V CA -1.111 61.116 62.300 -0.122 0.000 0.956 58 V CB 2.568 34.346 31.823 -0.075 0.000 1.023 58 V HN -0.131 nan 8.190 nan 0.000 0.435 59 V N 3.520 123.159 119.914 -0.458 0.000 2.604 59 V HA 0.593 4.713 4.120 0.000 0.000 0.305 59 V C 0.010 175.880 176.094 -0.374 0.000 1.043 59 V CA -0.718 61.292 62.300 -0.485 0.000 0.888 59 V CB 1.787 33.149 31.823 -0.767 0.000 0.995 59 V HN 0.965 nan 8.190 nan 0.000 0.429 60 R N 2.966 123.384 120.500 -0.135 0.000 2.198 60 R HA 0.392 4.732 4.340 0.000 0.000 0.339 60 R C -1.282 175.039 176.300 0.034 0.000 1.020 60 R CA -0.442 55.654 56.100 -0.006 0.000 0.864 60 R CB 0.906 31.216 30.300 0.017 0.000 1.105 60 R HN 0.698 nan 8.270 nan 0.000 0.463 61 Y N 2.558 122.908 120.300 0.083 0.000 2.341 61 Y HA 0.162 4.712 4.550 0.000 0.000 0.340 61 Y C -0.246 175.655 175.900 0.002 0.000 0.997 61 Y CA -0.306 57.836 58.100 0.070 0.000 1.149 61 Y CB 0.952 39.533 38.460 0.203 0.000 1.171 61 Y HN 0.501 nan 8.280 nan 0.000 0.494 62 E N 5.623 125.574 120.200 -0.414 0.000 2.195 62 E HA 0.358 4.708 4.350 0.000 0.000 0.271 62 E C -1.681 174.664 176.600 -0.425 0.000 0.923 62 E CA -0.768 55.512 56.400 -0.200 0.000 0.790 62 E CB 1.822 31.432 29.700 -0.150 0.000 1.155 62 E HN 0.443 nan 8.360 nan 0.000 0.402 63 F N 2.472 122.439 119.950 0.027 0.000 2.445 63 F HA 0.445 4.972 4.527 0.000 0.000 0.348 63 F C -0.238 175.474 175.800 -0.145 0.000 1.125 63 F CA -0.632 57.360 58.000 -0.013 0.000 0.983 63 F CB 0.875 39.902 39.000 0.044 0.000 1.198 63 F HN 0.217 nan 8.300 nan 0.000 0.436 64 I N 4.055 124.554 120.570 -0.117 0.000 2.465 64 I HA 0.505 4.675 4.170 0.000 0.000 0.291 64 I C 0.022 175.979 176.117 -0.268 0.000 1.014 64 I CA -0.959 60.127 61.300 -0.356 0.000 1.093 64 I CB 1.507 39.098 38.000 -0.682 0.000 1.267 64 I HN 0.441 nan 8.210 nan 0.000 0.431 68 D N 1.033 121.471 120.400 0.063 0.000 2.328 68 D HA 0.460 5.100 4.640 0.000 0.000 0.243 68 D C -1.350 174.958 176.300 0.013 0.000 1.324 68 D CA -0.088 53.943 54.000 0.051 0.000 0.966 68 D CB 0.879 41.707 40.800 0.047 0.000 1.324 68 D HN -0.056 nan 8.370 nan 0.000 0.549 69 S N 1.637 117.335 115.700 -0.002 0.000 2.707 69 S HA 0.405 4.875 4.470 0.000 0.000 0.303 69 S C -0.079 174.428 174.600 -0.155 0.000 1.132 69 S CA -0.887 57.183 58.200 -0.217 0.000 1.046 69 S CB 1.307 64.553 63.200 0.077 0.000 1.004 69 S HN 0.463 nan 8.310 nan 0.000 0.483 70 T N 0.203 114.588 114.554 -0.281 0.000 2.853 70 T HA 0.485 4.835 4.350 0.000 0.000 0.298 70 T C 1.463 175.985 174.700 -0.297 0.000 0.978 70 T CA 0.356 62.331 62.100 -0.209 0.000 1.152 70 T CB 0.502 69.250 68.868 -0.200 0.000 0.914 70 T HN 1.381 nan 8.240 nan 0.000 0.539 71 G N 2.173 110.855 108.800 -0.198 0.000 2.253 71 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 71 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 71 G C 0.397 175.241 174.900 -0.094 0.000 0.998 71 G CA 0.381 45.356 45.100 -0.209 0.000 0.621 71 G HN 0.646 nan 8.290 nan 0.000 0.524 72 F N 0.459 120.478 119.950 0.115 0.000 2.514 72 F HA 0.509 5.036 4.527 0.000 0.000 0.281 72 F C 2.054 177.901 175.800 0.078 0.000 1.060 72 F CA 1.315 59.361 58.000 0.077 0.000 1.397 72 F CB -0.186 38.867 39.000 0.087 0.000 1.129 72 F HN 1.075 nan 8.300 nan 0.000 0.620 73 G N -0.005 108.973 108.800 0.297 0.000 2.594 73 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 73 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 73 G C -1.485 173.586 174.900 0.285 0.000 1.163 73 G CA -0.178 45.057 45.100 0.225 0.000 1.074 73 G HN 0.230 nan 8.290 nan 0.000 0.589 74 D N 0.365 120.928 120.400 0.271 0.000 2.549 74 D HA 0.653 5.293 4.640 0.000 0.000 0.251 74 D C -0.491 175.974 176.300 0.276 0.000 1.153 74 D CA -0.232 53.896 54.000 0.213 0.000 0.861 74 D CB 0.891 41.761 40.800 0.117 0.000 1.207 74 D HN 1.003 nan 8.370 nan 0.000 0.543 75 Y N -0.187 120.143 120.300 0.049 0.000 2.725 75 Y HA 0.722 5.272 4.550 0.000 0.000 0.333 75 Y C -1.492 174.406 175.900 -0.003 0.000 1.242 75 Y CA -0.988 57.122 58.100 0.017 0.000 1.059 75 Y CB 0.804 39.263 38.460 -0.001 0.000 1.306 75 Y HN 0.113 nan 8.280 nan 0.000 0.454 76 S N 0.265 116.007 115.700 0.070 0.000 2.599 76 S HA 0.620 5.090 4.470 0.000 0.000 0.294 76 S C -1.670 172.951 174.600 0.035 0.000 1.094 76 S CA -0.910 57.262 58.200 -0.047 0.000 0.931 76 S CB 2.183 65.389 63.200 0.010 0.000 1.093 76 S HN 0.699 nan 8.310 nan 0.000 0.488 77 E N 0.284 120.447 120.200 -0.061 0.000 2.331 77 E HA 0.626 4.976 4.350 0.000 0.000 0.275 77 E C -1.704 174.839 176.600 -0.095 0.000 0.895 77 E CA -0.355 56.003 56.400 -0.069 0.000 0.753 77 E CB 1.868 31.463 29.700 -0.175 0.000 1.216 77 E HN 0.462 nan 8.360 nan 0.000 0.434 78 S N 1.700 117.352 115.700 -0.080 0.000 2.546 78 S HA 0.948 5.418 4.470 0.000 0.000 0.274 78 S C -0.788 173.685 174.600 -0.211 0.000 1.121 78 S CA 0.319 58.388 58.200 -0.217 0.000 0.887 78 S CB 1.685 64.802 63.200 -0.139 0.000 1.094 78 S HN 0.875 nan 8.310 nan 0.000 0.474 79 G N 2.015 110.476 108.800 -0.566 0.000 2.323 79 G HA2 0.325 4.285 3.960 0.000 0.000 0.291 79 G HA3 0.325 4.285 3.960 0.000 0.000 0.291 79 G C -2.312 172.137 174.900 -0.752 0.000 1.278 79 G CA -0.705 44.101 45.100 -0.490 0.000 0.860 79 G HN 0.676 nan 8.290 nan 0.000 0.504 80 Q N -0.558 119.020 119.800 -0.370 0.000 2.331 80 Q HA 0.606 4.946 4.340 0.000 0.000 0.267 80 Q C -0.809 175.101 176.000 -0.150 0.000 1.006 80 Q CA -0.895 54.769 55.803 -0.231 0.000 0.818 80 Q CB 2.868 31.589 28.738 -0.029 0.000 1.276 80 Q HN 0.964 nan 8.270 nan 0.000 0.450 81 V N 2.630 122.476 119.914 -0.114 0.000 2.876 81 V HA 0.692 4.812 4.120 0.000 0.000 0.312 81 V C -1.536 174.539 176.094 -0.031 0.000 1.085 81 V CA -0.681 61.579 62.300 -0.067 0.000 0.945 81 V CB 1.823 33.617 31.823 -0.049 0.000 1.017 81 V HN 0.711 nan 8.190 nan 0.000 0.428 82 I N 7.180 127.765 120.570 0.025 0.000 2.465 82 I HA 0.562 4.732 4.170 0.000 0.000 0.291 82 I C -2.320 173.839 176.117 0.069 0.000 1.014 82 I CA -2.157 59.169 61.300 0.044 0.000 1.093 82 I CB 2.831 40.889 38.000 0.097 0.000 1.267 82 I HN 0.587 nan 8.210 nan 0.000 0.431 83 P HA 0.109 nan 4.420 nan 0.000 0.268 83 P C -0.832 176.507 177.300 0.064 0.000 1.204 83 P CA 0.124 63.251 63.100 0.044 0.000 0.768 83 P CB 1.492 33.203 31.700 0.018 0.000 0.842 84 V N 2.994 122.964 119.914 0.094 0.000 3.114 84 V HA 0.589 4.709 4.120 0.000 0.000 0.308 84 V C -0.254 175.905 176.094 0.108 0.000 1.168 84 V CA -0.420 61.936 62.300 0.094 0.000 1.015 84 V CB 2.797 34.703 31.823 0.138 0.000 1.050 84 V HN 0.789 nan 8.190 nan 0.000 0.433 85 T N 0.837 115.430 114.554 0.066 0.000 2.887 85 T HA 0.764 5.114 4.350 0.000 0.000 0.288 85 T C -1.122 173.610 174.700 0.054 0.000 1.021 85 T CA -0.489 61.657 62.100 0.077 0.000 1.000 85 T CB 1.738 70.623 68.868 0.029 0.000 1.034 85 T HN 0.639 nan 8.240 nan 0.000 0.467 86 F N 2.719 122.573 119.950 -0.159 0.000 2.562 86 F HA 0.498 5.025 4.527 0.000 0.000 0.319 86 F C 0.466 176.169 175.800 -0.162 0.000 1.154 86 F CA -1.048 56.763 58.000 -0.316 0.000 0.931 86 F CB 1.360 39.886 39.000 -0.788 0.000 1.198 86 F HN 0.834 nan 8.300 nan 0.000 0.444 87 R N 4.294 124.387 120.500 -0.679 0.000 3.322 87 R HA -0.225 4.115 4.340 0.000 0.000 0.253 87 R C 0.980 177.140 176.300 -0.233 0.000 0.987 87 R CA 0.827 56.632 56.100 -0.492 0.000 0.666 87 R CB -2.204 27.729 30.300 -0.611 0.000 1.072 87 R HN 1.459 nan 8.270 nan 0.000 0.447 88 G N -0.263 108.449 108.800 -0.147 0.000 2.245 88 G HA2 -0.419 3.541 3.960 0.000 0.000 0.264 88 G HA3 -0.419 3.541 3.960 0.000 0.000 0.264 88 G C 0.034 174.924 174.900 -0.016 0.000 0.985 88 G CA 0.672 45.731 45.100 -0.068 0.000 0.625 88 G HN 0.584 nan 8.290 nan 0.000 0.536 89 E N 0.717 120.924 120.200 0.012 0.000 2.167 89 E HA 0.461 4.811 4.350 0.000 0.000 0.284 89 E C 0.713 177.409 176.600 0.160 0.000 1.016 89 E CA -0.879 55.579 56.400 0.097 0.000 0.817 89 E CB 0.380 30.175 29.700 0.158 0.000 1.080 89 E HN 0.401 nan 8.360 nan 0.000 0.397 90 R N 3.114 123.683 120.500 0.115 0.000 2.489 90 R HA 0.336 4.676 4.340 0.000 0.000 0.287 90 R C -0.168 176.217 176.300 0.142 0.000 1.053 90 R CA 0.488 56.654 56.100 0.111 0.000 1.036 90 R CB 0.570 30.904 30.300 0.057 0.000 0.966 90 R HN 0.622 nan 8.270 nan 0.000 0.432 91 G N 1.130 110.035 108.800 0.175 0.000 2.664 91 G HA2 0.363 4.323 3.960 0.000 0.000 0.303 91 G HA3 0.363 4.323 3.960 0.000 0.000 0.303 91 G C -1.518 173.450 174.900 0.114 0.000 1.243 91 G CA -0.202 44.970 45.100 0.119 0.000 0.826 91 G HN 0.714 nan 8.290 nan 0.000 0.498 92 S N -1.638 114.102 115.700 0.068 0.000 2.599 92 S HA 0.747 5.217 4.470 0.000 0.000 0.287 92 S C -1.768 172.960 174.600 0.213 0.000 1.105 92 S CA -0.693 57.563 58.200 0.093 0.000 0.899 92 S CB 2.276 65.472 63.200 -0.007 0.000 1.100 92 S HN 1.372 nan 8.310 nan 0.000 0.482 93 Y N 1.056 121.388 120.300 0.054 0.000 2.361 93 Y HA 0.559 5.110 4.550 0.000 0.000 0.337 93 Y C -0.641 175.277 175.900 0.030 0.000 0.965 93 Y CA -0.527 57.608 58.100 0.059 0.000 1.091 93 Y CB 2.025 40.515 38.460 0.049 0.000 1.182 93 Y HN 0.814 nan 8.280 nan 0.000 0.450 94 T N 8.249 122.512 114.554 -0.485 0.000 2.727 94 T HA 0.143 4.493 4.350 0.000 0.000 0.298 94 T C 0.821 175.124 174.700 -0.661 0.000 0.942 94 T CA -0.326 61.529 62.100 -0.407 0.000 0.997 94 T CB 0.781 69.566 68.868 -0.138 0.000 0.917 94 T HN 0.725 nan 8.240 nan 0.000 0.487 95 L N 3.732 124.700 121.223 -0.426 0.000 2.168 95 L HA 0.566 4.906 4.340 0.000 0.000 0.203 95 L C 0.808 177.569 176.870 -0.183 0.000 1.078 95 L CA 1.254 55.917 54.840 -0.294 0.000 0.780 95 L CB -0.438 41.572 42.059 -0.082 0.000 0.939 95 L HN 0.733 nan 8.230 nan 0.000 0.451 99 L N 2.124 123.377 121.223 0.051 0.000 2.376 99 L HA 0.628 4.968 4.340 0.000 0.000 0.258 99 L C -0.070 176.802 176.870 0.004 0.000 1.013 99 L CA -0.753 54.098 54.840 0.017 0.000 0.822 99 L CB 1.597 43.600 42.059 -0.093 0.000 1.388 99 L HN 0.555 nan 8.230 nan 0.000 0.413 100 D N -1.814 118.604 120.400 0.030 0.000 2.559 100 D HA 0.262 4.902 4.640 0.000 0.000 0.234 100 D C -0.671 175.619 176.300 -0.016 0.000 1.226 100 D CA -0.021 53.984 54.000 0.008 0.000 0.830 100 D CB 0.280 41.103 40.800 0.040 0.000 1.028 100 D HN 0.430 nan 8.370 nan 0.000 0.492 101 D N -0.175 120.162 120.400 -0.105 0.000 2.990 101 D HA 0.118 4.758 4.640 0.000 0.000 0.227 101 D C 0.474 176.630 176.300 -0.240 0.000 1.249 101 D CA -0.413 53.486 54.000 -0.168 0.000 0.891 101 D CB 2.285 42.926 40.800 -0.264 0.000 1.647 101 D HN -0.154 nan 8.370 nan 0.000 0.530 102 Q N 3.540 123.254 119.800 -0.143 0.000 2.089 102 Q HA 0.240 4.580 4.340 0.000 0.000 0.195 102 Q C -1.389 174.544 176.000 -0.111 0.000 0.963 102 Q CA 1.389 57.125 55.803 -0.113 0.000 0.834 102 Q CB -0.694 28.020 28.738 -0.039 0.000 0.906 102 Q HN 0.342 nan 8.270 nan 0.000 0.452 103 P HA -0.150 nan 4.420 nan 0.000 0.216 103 P C -1.664 175.534 177.300 -0.170 0.000 1.157 103 P CA 2.381 65.544 63.100 0.105 0.000 0.880 103 P CB -0.924 30.946 31.700 0.283 0.000 0.791 104 P HA -0.029 nan 4.420 nan 0.000 0.231 104 P C 1.647 178.477 177.300 -0.783 0.000 1.168 104 P CA 0.830 63.135 63.100 -1.324 0.000 0.779 104 P CB -0.281 30.404 31.700 -1.692 0.000 0.844 105 L N -0.375 120.539 121.223 -0.516 0.000 2.007 105 L HA -0.060 4.280 4.340 0.000 0.000 0.205 105 L C 2.457 179.157 176.870 -0.282 0.000 1.073 105 L CA 1.662 56.294 54.840 -0.347 0.000 0.744 105 L CB -0.913 41.003 42.059 -0.238 0.000 0.898 105 L HN -0.082 nan 8.230 nan 0.000 0.435 106 A N -0.056 122.631 122.820 -0.223 0.000 1.859 106 A HA -0.219 4.101 4.320 0.000 0.000 0.217 106 A C 2.273 179.538 177.584 -0.532 0.000 1.198 106 A CA 2.000 53.925 52.037 -0.186 0.000 0.629 106 A CB -1.685 17.348 19.000 0.055 0.000 0.830 106 A HN 0.552 nan 8.150 nan 0.000 0.446 107 G N -0.920 107.249 108.800 -1.051 0.000 2.440 107 G HA2 -0.024 3.936 3.960 0.000 0.000 0.218 107 G HA3 -0.024 3.936 3.960 0.000 0.000 0.218 107 G C 1.542 176.161 174.900 -0.468 0.000 1.154 107 G CA 1.408 45.533 45.100 -1.626 0.000 0.767 107 G HN 0.808 nan 8.290 nan 0.000 0.552 108 G N 0.365 108.991 108.800 -0.291 0.000 2.418 108 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 108 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 108 G C 1.969 176.974 174.900 0.175 0.000 1.158 108 G CA 0.878 45.996 45.100 0.030 0.000 0.771 108 G HN 0.451 nan 8.290 nan 0.000 0.545 109 R N 0.154 120.632 120.500 -0.036 0.000 2.062 109 R HA 0.028 4.368 4.340 0.000 0.000 0.229 109 R C 2.561 178.855 176.300 -0.009 0.000 1.128 109 R CA 1.417 57.511 56.100 -0.010 0.000 0.960 109 R CB -0.228 30.042 30.300 -0.051 0.000 0.855 109 R HN 0.408 nan 8.270 nan 0.000 0.432 110 E N 0.077 120.234 120.200 -0.071 0.000 2.230 110 E HA -0.111 4.239 4.350 0.000 0.000 0.192 110 E C 1.555 178.132 176.600 -0.039 0.000 0.987 110 E CA 0.487 56.875 56.400 -0.021 0.000 0.841 110 E CB 0.209 29.953 29.700 0.073 0.000 0.783 110 E HN 0.080 nan 8.360 nan 0.000 0.481 111 L N -0.718 120.445 121.223 -0.100 0.000 2.265 111 L HA 0.088 4.428 4.340 0.000 0.000 0.195 111 L C 1.514 178.244 176.870 -0.234 0.000 1.083 111 L CA 1.232 55.933 54.840 -0.232 0.000 0.798 111 L CB -0.160 41.615 42.059 -0.472 0.000 0.989 111 L HN 0.185 nan 8.230 nan 0.000 0.472 112 W N -0.305 120.954 121.300 -0.068 0.000 2.704 112 W HA 0.343 5.003 4.660 0.000 0.000 0.266 112 W C 1.123 177.503 176.519 -0.233 0.000 1.266 112 W CA 0.679 57.915 57.345 -0.181 0.000 1.377 112 W CB -0.365 28.841 29.460 -0.424 0.000 1.082 112 W HN 0.413 nan 8.180 nan 0.000 0.608 113 G N 1.145 109.996 108.800 0.084 0.000 2.204 113 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 113 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 113 G C -0.399 174.461 174.900 -0.066 0.000 1.062 113 G CA -0.638 44.466 45.100 0.007 0.000 0.798 113 G HN 0.011 nan 8.290 nan 0.000 0.496 114 F N 0.631 120.556 119.950 -0.042 0.000 2.529 114 F HA 0.359 4.886 4.527 0.000 0.000 0.365 114 F C -0.665 175.046 175.800 -0.149 0.000 1.102 114 F CA -1.330 56.586 58.000 -0.139 0.000 1.271 114 F CB 0.847 39.703 39.000 -0.240 0.000 1.120 114 F HN -0.007 nan 8.300 nan 0.000 0.579 115 P HA 0.037 nan 4.420 nan 0.000 0.228 115 P C -0.867 176.346 177.300 -0.144 0.000 1.748 115 P CA -0.080 62.975 63.100 -0.075 0.000 0.909 115 P CB -0.262 31.364 31.700 -0.122 0.000 1.882 116 K N 1.358 121.682 120.400 -0.127 0.000 2.298 116 K HA 0.288 4.608 4.320 0.000 0.000 0.280 116 K C 0.573 177.056 176.600 -0.195 0.000 1.032 116 K CA -0.220 55.941 56.287 -0.209 0.000 0.958 116 K CB 1.191 33.571 32.500 -0.200 0.000 0.978 116 K HN 0.166 nan 8.250 nan 0.000 0.472 117 K N 0.671 120.913 120.400 -0.264 0.000 2.346 117 K HA 0.551 4.871 4.320 0.000 0.000 0.238 117 K C -0.816 175.786 176.600 0.004 0.000 1.039 117 K CA -1.025 55.211 56.287 -0.084 0.000 0.861 117 K CB 1.836 34.346 32.500 0.018 0.000 1.278 117 K HN 0.609 nan 8.250 nan 0.000 0.460 118 A N 0.229 123.084 122.820 0.057 0.000 2.302 118 A HA 0.779 5.099 4.320 0.000 0.000 0.285 118 A C -0.022 177.552 177.584 -0.016 0.000 1.105 118 A CA 0.214 52.236 52.037 -0.025 0.000 0.816 118 A CB 0.662 19.592 19.000 -0.117 0.000 1.067 118 A HN 0.735 nan 8.150 nan 0.000 0.489 119 G N -0.193 108.585 108.800 -0.036 0.000 2.441 119 G HA2 0.481 4.441 3.960 0.000 0.000 0.294 119 G HA3 0.481 4.441 3.960 0.000 0.000 0.294 119 G C -1.407 173.486 174.900 -0.011 0.000 1.393 119 G CA -0.429 44.651 45.100 -0.034 0.000 0.796 119 G HN 0.953 nan 8.290 nan 0.000 0.494 120 K N 0.969 121.370 120.400 0.002 0.000 2.579 120 K HA 0.618 4.938 4.320 0.000 0.000 0.225 120 K C -2.700 173.941 176.600 0.068 0.000 0.992 120 K CA -1.558 54.743 56.287 0.023 0.000 1.018 120 K CB 1.772 34.270 32.500 -0.004 0.000 1.249 120 K HN 0.285 nan 8.250 nan 0.000 0.489 121 P HA 0.402 nan 4.420 nan 0.000 0.282 121 P C -1.144 176.228 177.300 0.120 0.000 1.249 121 P CA -0.599 62.595 63.100 0.157 0.000 0.806 121 P CB 1.139 32.936 31.700 0.161 0.000 0.984 122 R N 1.182 121.758 120.500 0.127 0.000 2.771 122 R HA 0.776 5.116 4.340 0.000 0.000 0.274 122 R C -1.349 174.972 176.300 0.034 0.000 0.987 122 R CA -0.946 55.192 56.100 0.064 0.000 0.908 122 R CB 1.753 32.078 30.300 0.042 0.000 1.213 122 R HN 0.332 nan 8.270 nan 0.000 0.468 123 L N 1.093 122.319 121.223 0.006 0.000 2.482 123 L HA 0.502 4.842 4.340 0.000 0.000 0.269 123 L C -1.557 175.289 176.870 -0.040 0.000 0.967 123 L CA 0.098 54.914 54.840 -0.039 0.000 0.851 123 L CB 1.902 43.953 42.059 -0.013 0.000 1.242 123 L HN 0.695 nan 8.230 nan 0.000 0.404 124 E N 2.904 123.073 120.200 -0.052 0.000 2.372 124 E HA 0.542 4.892 4.350 0.000 0.000 0.279 124 E C -1.541 174.956 176.600 -0.172 0.000 0.946 124 E CA -0.866 55.462 56.400 -0.120 0.000 0.769 124 E CB 2.683 32.293 29.700 -0.150 0.000 1.230 124 E HN 0.330 nan 8.360 nan 0.000 0.442 125 V N 2.615 122.382 119.914 -0.246 0.000 2.406 125 V HA 0.214 4.334 4.120 0.000 0.000 0.272 125 V C -0.821 175.011 176.094 -0.437 0.000 1.043 125 V CA -0.377 61.781 62.300 -0.237 0.000 0.915 125 V CB 0.399 32.074 31.823 -0.246 0.000 0.988 125 V HN 0.613 nan 8.190 nan 0.000 0.466 126 H N 4.526 123.535 119.070 -0.102 0.000 2.691 126 H HA 0.537 5.093 4.556 0.000 0.000 0.281 126 H C 0.388 175.656 175.328 -0.099 0.000 1.121 126 H CA -0.414 55.580 56.048 -0.090 0.000 1.254 126 H CB 0.886 30.605 29.762 -0.072 0.000 1.390 126 H HN 0.785 nan 8.280 nan 0.000 0.491 127 Q N 0.733 120.492 119.800 -0.068 0.000 1.959 127 Q HA -0.313 4.027 4.340 0.000 0.000 0.375 127 Q C 1.142 177.068 176.000 -0.123 0.000 0.685 127 Q CA 2.099 57.851 55.803 -0.086 0.000 0.942 127 Q CB -0.917 27.801 28.738 -0.032 0.000 2.698 127 Q HN 0.818 nan 8.270 nan 0.000 0.782 128 D N -0.183 120.181 120.400 -0.059 0.000 2.340 128 D HA 0.100 4.740 4.640 0.000 0.000 0.220 128 D C -0.229 176.079 176.300 0.013 0.000 1.039 128 D CA 0.873 54.852 54.000 -0.034 0.000 0.866 128 D CB 0.075 40.884 40.800 0.014 0.000 0.913 128 D HN 0.270 nan 8.370 nan 0.000 0.523 129 T N 0.997 115.554 114.554 0.006 0.000 2.824 129 T HA 0.383 4.733 4.350 0.000 0.000 0.282 129 T C -0.578 174.145 174.700 0.038 0.000 0.993 129 T CA -0.797 61.323 62.100 0.033 0.000 0.967 129 T CB 2.050 70.930 68.868 0.020 0.000 0.960 129 T HN -0.024 nan 8.240 nan 0.000 0.441 130 L N 4.860 126.108 121.223 0.041 0.000 2.315 130 L HA 0.509 4.849 4.340 0.000 0.000 0.283 130 L C -0.832 176.003 176.870 -0.057 0.000 1.089 130 L CA -0.004 54.830 54.840 -0.010 0.000 0.833 130 L CB 0.295 42.307 42.059 -0.078 0.000 1.170 130 L HN 0.460 nan 8.230 nan 0.000 0.442 131 V N 5.276 125.168 119.914 -0.036 0.000 2.378 131 V HA 0.676 4.796 4.120 0.000 0.000 0.288 131 V C 0.577 176.532 176.094 -0.233 0.000 1.016 131 V CA -0.432 61.806 62.300 -0.104 0.000 0.840 131 V CB 1.224 33.030 31.823 -0.028 0.000 0.994 131 V HN 0.885 nan 8.190 nan 0.000 0.431 132 G N 3.109 111.597 108.800 -0.520 0.000 2.379 132 G HA2 0.679 4.639 3.960 0.000 0.000 0.327 132 G HA3 0.679 4.639 3.960 0.000 0.000 0.327 132 G C -0.325 174.006 174.900 -0.948 0.000 1.145 132 G CA -0.288 44.200 45.100 -1.019 0.000 0.905 132 G HN 0.867 nan 8.290 nan 0.000 0.466 133 S N 0.507 115.968 115.700 -0.398 0.000 2.569 133 S HA 0.733 5.203 4.470 0.000 0.000 0.280 133 S C -1.331 173.465 174.600 0.326 0.000 1.111 133 S CA -0.883 57.308 58.200 -0.014 0.000 0.887 133 S CB 2.135 65.316 63.200 -0.032 0.000 1.095 133 S HN 0.881 nan 8.310 nan 0.000 0.476 134 L N 2.001 123.423 121.223 0.332 0.000 2.406 134 L HA 0.611 4.951 4.340 0.000 0.000 0.270 134 L C -1.698 175.229 176.870 0.095 0.000 0.982 134 L CA -0.212 54.760 54.840 0.219 0.000 0.843 134 L CB 1.374 43.556 42.059 0.205 0.000 1.225 134 L HN 0.762 nan 8.230 nan 0.000 0.412 135 D N 4.081 124.518 120.400 0.061 0.000 2.193 135 D HA 0.292 4.932 4.640 0.000 0.000 0.249 135 D C -1.162 175.162 176.300 0.040 0.000 1.034 135 D CA 0.253 54.274 54.000 0.035 0.000 0.902 135 D CB 1.952 42.760 40.800 0.013 0.000 1.182 135 D HN 0.383 nan 8.370 nan 0.000 0.436 136 F N 1.355 121.221 119.950 -0.140 0.000 2.434 136 F HA 0.415 4.942 4.527 0.000 0.000 0.355 136 F C 0.962 176.698 175.800 -0.107 0.000 1.115 136 F CA 0.020 57.905 58.000 -0.192 0.000 1.010 136 F CB 0.621 39.358 39.000 -0.438 0.000 1.234 136 F HN 0.600 nan 8.300 nan 0.000 0.439 137 G N 6.865 115.544 108.800 -0.203 0.000 2.614 137 G HA2 -0.321 3.639 3.960 0.000 0.000 0.303 137 G HA3 -0.321 3.639 3.960 0.000 0.000 0.303 137 G C -1.700 173.207 174.900 0.011 0.000 1.270 137 G CA 0.085 45.144 45.100 -0.068 0.000 0.988 137 G HN 0.539 nan 8.290 nan 0.000 0.551 138 P HA 0.276 nan 4.420 nan 0.000 0.249 138 P C 0.148 177.473 177.300 0.041 0.000 1.229 138 P CA 0.548 63.669 63.100 0.035 0.000 0.788 138 P CB 0.154 31.875 31.700 0.034 0.000 1.072 139 V N 1.470 121.436 119.914 0.086 0.000 2.398 139 V HA 0.325 4.445 4.120 0.000 0.000 0.286 139 V C 0.579 176.694 176.094 0.035 0.000 1.026 139 V CA -0.953 61.392 62.300 0.076 0.000 0.868 139 V CB 1.527 33.476 31.823 0.210 0.000 0.982 139 V HN -0.059 nan 8.190 nan 0.000 0.443 140 R N 5.316 125.789 120.500 -0.046 0.000 2.389 140 R HA 0.328 4.668 4.340 0.000 0.000 0.295 140 R C 0.584 176.867 176.300 -0.029 0.000 1.075 140 R CA -0.021 56.047 56.100 -0.053 0.000 1.005 140 R CB 0.444 30.672 30.300 -0.120 0.000 0.987 140 R HN 0.744 nan 8.270 nan 0.000 0.452 141 I N 0.390 120.997 120.570 0.063 0.000 4.403 141 I HA 0.453 4.623 4.170 0.000 0.000 0.331 141 I C -0.338 175.851 176.117 0.121 0.000 1.327 141 I CA -0.036 61.334 61.300 0.117 0.000 1.175 141 I CB -0.001 37.995 38.000 -0.008 0.000 1.165 141 I HN 0.439 nan 8.210 nan 0.000 0.413 142 A N 1.068 123.962 122.820 0.123 0.000 2.459 142 A HA 0.758 5.078 4.320 0.000 0.000 0.296 142 A C -0.854 176.832 177.584 0.169 0.000 1.039 142 A CA -0.234 51.843 52.037 0.068 0.000 0.698 142 A CB 1.217 20.195 19.000 -0.035 0.000 1.261 142 A HN 0.174 nan 8.150 nan 0.000 0.405 143 T N 1.443 116.041 114.554 0.073 0.000 2.949 143 T HA 0.658 5.008 4.350 0.000 0.000 0.300 143 T C 0.049 174.699 174.700 -0.083 0.000 0.988 143 T CA -0.066 62.020 62.100 -0.023 0.000 0.993 143 T CB 1.619 70.478 68.868 -0.015 0.000 0.984 143 T HN 1.254 nan 8.240 nan 0.000 0.442 144 G N 1.733 110.382 108.800 -0.251 0.000 2.448 144 G HA2 0.749 4.709 3.960 0.000 0.000 0.324 144 G HA3 0.749 4.709 3.960 0.000 0.000 0.324 144 G C -0.293 174.478 174.900 -0.216 0.000 1.203 144 G CA -0.655 44.339 45.100 -0.175 0.000 0.954 144 G HN 0.821 nan 8.290 nan 0.000 0.480 148 Y N 2.083 122.434 120.300 0.084 0.000 2.518 148 Y HA 0.424 4.974 4.550 0.000 0.000 0.344 148 Y C 1.111 177.068 175.900 0.095 0.000 0.982 148 Y CA -0.217 57.919 58.100 0.059 0.000 1.234 148 Y CB 0.355 38.819 38.460 0.008 0.000 1.114 148 Y HN 0.634 nan 8.280 nan 0.000 0.515 149 K N 4.589 124.857 120.400 -0.221 0.000 3.257 149 K HA -0.333 3.987 4.320 0.000 0.000 0.270 149 K C 0.296 176.951 176.600 0.093 0.000 0.984 149 K CA 0.961 57.038 56.287 -0.349 0.000 0.739 149 K CB -1.782 30.010 32.500 -1.180 0.000 1.351 149 K HN 0.864 nan 8.250 nan 0.000 0.463 150 Y N 0.605 120.921 120.300 0.027 0.000 2.145 150 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 150 Y C 1.186 177.146 175.900 0.101 0.000 1.145 150 Y CA 0.825 58.965 58.100 0.065 0.000 1.148 150 Y CB 0.368 38.871 38.460 0.073 0.000 0.981 150 Y HN 0.341 nan 8.280 nan 0.000 0.507 151 E N -0.465 119.924 120.200 0.315 0.000 2.356 151 E HA 0.516 4.866 4.350 0.000 0.000 0.275 151 E C -1.215 175.546 176.600 0.268 0.000 0.904 151 E CA -0.995 55.548 56.400 0.238 0.000 0.757 151 E CB 1.809 31.612 29.700 0.172 0.000 1.232 151 E HN 0.036 nan 8.360 nan 0.000 0.442 152 A N 2.031 124.964 122.820 0.188 0.000 2.531 152 A HA 0.232 4.552 4.320 0.000 0.000 0.236 152 A C -0.345 177.234 177.584 -0.007 0.000 1.062 152 A CA -0.141 51.926 52.037 0.052 0.000 0.760 152 A CB 0.058 19.063 19.000 0.008 0.000 0.995 152 A HN 0.474 nan 8.150 nan 0.000 0.501 153 L N 1.516 122.674 121.223 -0.109 0.000 2.322 153 L HA 0.421 4.761 4.340 0.000 0.000 0.279 153 L C 0.068 176.859 176.870 -0.132 0.000 1.036 153 L CA -0.423 54.361 54.840 -0.093 0.000 0.807 153 L CB 1.506 43.503 42.059 -0.104 0.000 1.226 153 L HN 0.766 nan 8.230 nan 0.000 0.433 154 D N 2.888 123.229 120.400 -0.098 0.000 2.383 154 D HA -0.005 4.635 4.640 0.000 0.000 0.275 154 D C 0.926 177.140 176.300 -0.142 0.000 1.344 154 D CA 0.163 54.102 54.000 -0.102 0.000 0.984 154 D CB 0.607 41.362 40.800 -0.074 0.000 1.104 154 D HN 0.360 nan 8.370 nan 0.000 0.524 155 R N 2.343 122.752 120.500 -0.151 0.000 2.159 155 R HA -0.110 4.230 4.340 0.000 0.000 0.237 155 R C 1.808 178.018 176.300 -0.149 0.000 1.131 155 R CA 0.623 56.620 56.100 -0.173 0.000 0.982 155 R CB -0.568 29.642 30.300 -0.149 0.000 0.868 155 R HN 0.383 nan 8.270 nan 0.000 0.453 156 S N 0.677 116.308 115.700 -0.114 0.000 2.357 156 S HA -0.020 4.450 4.470 0.000 0.000 0.221 156 S C 2.044 176.583 174.600 -0.103 0.000 1.031 156 S CA 1.027 59.169 58.200 -0.095 0.000 0.982 156 S CB -0.106 63.052 63.200 -0.070 0.000 0.853 156 S HN 0.472 nan 8.310 nan 0.000 0.458 157 A N 1.351 124.109 122.820 -0.103 0.000 1.940 157 A HA -0.113 4.207 4.320 0.000 0.000 0.219 157 A C 2.090 179.583 177.584 -0.153 0.000 1.176 157 A CA 1.506 53.479 52.037 -0.106 0.000 0.631 157 A CB -0.736 18.208 19.000 -0.092 0.000 0.814 157 A HN 0.438 nan 8.150 nan 0.000 0.446 158 L N -0.425 120.673 121.223 -0.208 0.000 1.994 158 L HA -0.071 4.269 4.340 0.000 0.000 0.208 158 L C 2.294 178.996 176.870 -0.280 0.000 1.071 158 L CA 1.784 56.431 54.840 -0.322 0.000 0.745 158 L CB -0.684 41.116 42.059 -0.432 0.000 0.892 158 L HN 0.382 nan 8.230 nan 0.000 0.431 159 L N -0.593 120.506 121.223 -0.208 0.000 2.131 159 L HA -0.167 4.173 4.340 0.000 0.000 0.210 159 L C 2.600 179.403 176.870 -0.113 0.000 1.092 159 L CA 1.142 55.891 54.840 -0.151 0.000 0.759 159 L CB -0.786 41.206 42.059 -0.113 0.000 0.903 159 L HN 0.393 nan 8.230 nan 0.000 0.435 160 A N -0.977 121.780 122.820 -0.104 0.000 1.898 160 A HA -0.221 4.099 4.320 0.000 0.000 0.216 160 A C 2.536 180.075 177.584 -0.076 0.000 1.181 160 A CA 1.834 53.827 52.037 -0.074 0.000 0.620 160 A CB -0.724 18.238 19.000 -0.063 0.000 0.819 160 A HN 0.390 nan 8.150 nan 0.000 0.442 161 S N -0.187 115.449 115.700 -0.107 0.000 2.370 161 S HA -0.117 4.353 4.470 0.000 0.000 0.226 161 S C 1.862 176.396 174.600 -0.109 0.000 1.033 161 S CA 1.544 59.679 58.200 -0.109 0.000 1.011 161 S CB -0.524 62.590 63.200 -0.143 0.000 0.852 161 S HN 0.469 nan 8.310 nan 0.000 0.457 162 L N 0.803 121.946 121.223 -0.133 0.000 2.376 162 L HA 0.105 4.446 4.340 0.000 0.000 0.219 162 L C 2.653 179.503 176.870 -0.032 0.000 1.133 162 L CA 0.836 55.619 54.840 -0.095 0.000 0.816 162 L CB -0.438 41.551 42.059 -0.118 0.000 0.933 162 L HN 0.458 nan 8.230 nan 0.000 0.449 163 A N -0.914 121.890 122.820 -0.026 0.000 2.178 163 A HA 0.045 4.365 4.320 0.000 0.000 0.211 163 A C 0.895 178.527 177.584 0.080 0.000 1.157 163 A CA -0.081 51.972 52.037 0.026 0.000 0.780 163 A CB -0.123 18.873 19.000 -0.008 0.000 0.828 163 A HN 0.309 nan 8.150 nan 0.000 0.476 164 E N 0.953 121.155 120.200 0.004 0.000 2.408 164 E HA 0.205 4.555 4.350 0.000 0.000 0.259 164 E C -2.459 174.033 176.600 -0.179 0.000 1.110 164 E CA -1.835 54.546 56.400 -0.032 0.000 0.929 164 E CB 0.119 29.776 29.700 -0.070 0.000 0.971 164 E HN 0.181 nan 8.360 nan 0.000 0.438 165 P HA 0.042 nan 4.420 nan 0.000 0.271 165 P C -1.115 175.636 177.300 -0.915 0.000 1.216 165 P CA 0.023 62.647 63.100 -0.794 0.000 0.771 165 P CB 0.525 31.886 31.700 -0.565 0.000 0.864 166 N N 2.835 120.842 118.700 -1.156 0.000 2.392 166 N HA 0.360 5.100 4.740 0.000 0.000 0.283 166 N C -0.840 174.151 175.510 -0.866 0.000 1.003 166 N CA -0.258 52.208 53.050 -0.972 0.000 0.892 166 N CB 0.980 38.718 38.487 -1.248 0.000 1.193 166 N HN 0.240 nan 8.380 nan 0.000 0.487 167 F N 1.320 121.195 119.950 -0.125 0.000 2.458 167 F HA 0.577 5.104 4.527 0.000 0.000 0.330 167 F C 0.393 176.239 175.800 0.076 0.000 1.082 167 F CA -0.693 57.294 58.000 -0.022 0.000 0.995 167 F CB 1.262 40.238 39.000 -0.040 0.000 1.170 167 F HN 0.079 nan 8.300 nan 0.000 0.478 168 L N 2.926 124.296 121.223 0.244 0.000 2.393 168 L HA 0.516 4.856 4.340 0.000 0.000 0.260 168 L C -1.389 175.600 176.870 0.197 0.000 1.002 168 L CA -1.156 53.758 54.840 0.122 0.000 0.818 168 L CB 2.282 44.284 42.059 -0.094 0.000 1.369 168 L HN 0.385 nan 8.230 nan 0.000 0.412 169 L N 2.844 124.192 121.223 0.208 0.000 2.287 169 L HA 0.361 4.701 4.340 0.000 0.000 0.280 169 L C -0.050 176.867 176.870 0.078 0.000 1.055 169 L CA -0.141 54.802 54.840 0.171 0.000 0.863 169 L CB 0.460 42.632 42.059 0.188 0.000 1.245 169 L HN 0.448 nan 8.230 nan 0.000 0.432 170 K N 5.804 126.251 120.400 0.078 0.000 2.349 170 K HA 0.412 4.732 4.320 0.000 0.000 0.289 170 K C -1.072 175.553 176.600 0.041 0.000 1.064 170 K CA -0.075 56.241 56.287 0.047 0.000 0.947 170 K CB 0.262 32.791 32.500 0.050 0.000 1.007 170 K HN 0.698 nan 8.250 nan 0.000 0.478 171 I N 5.972 126.553 120.570 0.018 0.000 2.498 171 I HA 0.394 4.564 4.170 0.000 0.000 0.290 171 I C -0.569 175.556 176.117 0.014 0.000 1.032 171 I CA -0.909 60.396 61.300 0.008 0.000 1.073 171 I CB 1.760 39.752 38.000 -0.013 0.000 1.251 171 I HN 0.430 nan 8.210 nan 0.000 0.426 172 I N 7.227 127.811 120.570 0.023 0.000 2.548 172 I HA 0.334 4.504 4.170 0.000 0.000 0.287 172 I C -2.528 173.615 176.117 0.042 0.000 1.103 172 I CA -1.799 59.518 61.300 0.029 0.000 1.049 172 I CB 2.433 40.452 38.000 0.031 0.000 1.232 172 I HN 0.208 nan 8.210 nan 0.000 0.429 173 P HA 0.150 nan 4.420 nan 0.000 0.274 173 P C -0.650 176.708 177.300 0.098 0.000 1.231 173 P CA 0.062 63.197 63.100 0.060 0.000 0.790 173 P CB 0.974 32.695 31.700 0.035 0.000 0.951 174 H N 0.753 119.826 119.070 0.005 0.000 2.509 174 H HA 0.146 4.702 4.556 0.000 0.000 0.359 174 H C 1.180 176.511 175.328 0.005 0.000 1.253 174 H CA -0.349 55.702 56.048 0.005 0.000 1.373 174 H CB 0.537 30.302 29.762 0.006 0.000 1.555 174 H HN 0.005 nan 8.280 nan 0.000 0.586 175 V N 1.365 120.957 119.914 -0.537 0.000 2.546 175 V HA -0.260 3.860 4.120 0.000 0.000 0.254 175 V C 1.388 177.380 176.094 -0.170 0.000 1.076 175 V CA 2.172 64.281 62.300 -0.318 0.000 1.087 175 V CB -0.838 30.774 31.823 -0.350 0.000 0.674 175 V HN 0.876 nan 8.190 nan 0.000 0.470 176 D N 0.047 120.373 120.400 -0.123 0.000 2.349 176 D HA 0.205 4.845 4.640 0.000 0.000 0.224 176 D C 1.642 177.956 176.300 0.024 0.000 1.029 176 D CA 0.847 54.844 54.000 -0.004 0.000 0.879 176 D CB 0.049 40.889 40.800 0.066 0.000 0.906 176 D HN 0.459 nan 8.370 nan 0.000 0.528 177 G N -0.005 108.810 108.800 0.025 0.000 2.199 177 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 177 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 177 G C 0.448 175.376 174.900 0.047 0.000 0.982 177 G CA 0.432 45.549 45.100 0.029 0.000 0.632 177 G HN 0.884 nan 8.290 nan 0.000 0.529 178 S N 0.625 116.370 115.700 0.075 0.000 2.601 178 S HA 0.660 5.130 4.470 0.000 0.000 0.271 178 S C -2.408 172.238 174.600 0.076 0.000 1.305 178 S CA -1.163 57.077 58.200 0.066 0.000 1.022 178 S CB 1.930 65.168 63.200 0.063 0.000 0.940 178 S HN 0.112 nan 8.310 nan 0.000 0.525 179 P HA 0.288 nan 4.420 nan 0.000 0.266 179 P C 0.125 177.447 177.300 0.036 0.000 1.215 179 P CA -0.218 62.905 63.100 0.038 0.000 0.763 179 P CB 0.589 32.300 31.700 0.019 0.000 0.806 180 R N 4.331 124.863 120.500 0.054 0.000 2.156 180 R HA 0.260 4.600 4.340 0.000 0.000 0.207 180 R C 0.266 176.578 176.300 0.020 0.000 1.040 180 R CA 1.058 57.174 56.100 0.026 0.000 1.013 180 R CB -0.012 30.348 30.300 0.099 0.000 0.931 180 R HN 0.405 nan 8.270 nan 0.000 0.465 181 I N -0.593 119.998 120.570 0.035 0.000 2.533 181 I HA 0.288 4.458 4.170 0.000 0.000 0.290 181 I C -1.312 174.835 176.117 0.049 0.000 1.056 181 I CA -0.952 60.372 61.300 0.040 0.000 1.057 181 I CB 2.385 40.407 38.000 0.037 0.000 1.240 181 I HN -0.005 nan 8.210 nan 0.000 0.423 182 C N 6.589 125.938 119.300 0.082 0.000 3.102 182 C HA 0.456 4.916 4.460 0.000 0.000 0.363 182 C C -1.154 174.010 174.990 0.289 0.000 1.048 182 C CA -0.099 58.986 59.018 0.112 0.000 1.330 182 C CB -0.188 27.585 27.740 0.054 0.000 1.771 182 C HN 0.942 nan 8.230 nan 0.000 0.526 183 E N 4.868 125.241 120.200 0.287 0.000 2.392 183 E HA 0.498 4.848 4.350 0.000 0.000 0.279 183 E C -1.592 175.192 176.600 0.306 0.000 0.964 183 E CA -0.957 55.641 56.400 0.329 0.000 0.777 183 E CB 1.304 31.101 29.700 0.162 0.000 1.249 183 E HN 0.494 nan 8.360 nan 0.000 0.449 184 L N 2.000 123.395 121.223 0.286 0.000 2.319 184 L HA 0.374 4.714 4.340 0.000 0.000 0.280 184 L C -0.578 176.372 176.870 0.134 0.000 1.099 184 L CA -0.844 54.085 54.840 0.149 0.000 0.828 184 L CB 1.225 43.231 42.059 -0.089 0.000 1.150 184 L HN 0.396 nan 8.230 nan 0.000 0.442 185 V N 4.725 124.736 119.914 0.162 0.000 2.495 185 V HA 0.443 4.563 4.120 0.000 0.000 0.298 185 V C 0.071 176.303 176.094 0.230 0.000 1.031 185 V CA -0.747 61.657 62.300 0.174 0.000 0.871 185 V CB 2.032 33.934 31.823 0.132 0.000 0.988 185 V HN 0.721 nan 8.190 nan 0.000 0.432 186 R N 4.328 124.957 120.500 0.216 0.000 2.393 186 R HA 0.619 4.959 4.340 0.000 0.000 0.310 186 R C -1.528 174.811 176.300 0.065 0.000 0.968 186 R CA -0.365 55.769 56.100 0.057 0.000 0.867 186 R CB 1.414 31.804 30.300 0.149 0.000 1.124 186 R HN 0.800 nan 8.270 nan 0.000 0.450 187 Y N 0.613 120.785 120.300 -0.213 0.000 2.609 187 Y HA 0.554 5.104 4.550 0.000 0.000 0.342 187 Y C -1.479 174.237 175.900 -0.307 0.000 1.058 187 Y CA -1.129 56.925 58.100 -0.077 0.000 1.055 187 Y CB 1.600 40.135 38.460 0.125 0.000 1.292 187 Y HN 0.485 nan 8.280 nan 0.000 0.476 188 H N 0.643 119.791 119.070 0.130 0.000 2.717 188 H HA 0.385 4.941 4.556 0.000 0.000 0.366 188 H C -0.987 174.476 175.328 0.225 0.000 1.132 188 H CA -0.545 55.520 56.048 0.029 0.000 1.180 188 H CB 2.422 32.206 29.762 0.036 0.000 1.678 188 H HN 0.845 nan 8.280 nan 0.000 0.537 189 T N 0.361 115.070 114.554 0.258 0.000 2.728 189 T HA 0.431 4.781 4.350 0.000 0.000 0.296 189 T C 0.551 175.364 174.700 0.189 0.000 0.940 189 T CA -0.757 61.488 62.100 0.242 0.000 1.013 189 T CB 0.652 69.627 68.868 0.178 0.000 0.912 189 T HN 0.658 nan 8.240 nan 0.000 0.484 190 T N -0.687 113.982 114.554 0.191 0.000 2.858 190 T HA 0.539 4.889 4.350 0.000 0.000 0.285 190 T C -0.683 174.091 174.700 0.123 0.000 1.052 190 T CA -0.822 61.356 62.100 0.129 0.000 1.009 190 T CB 1.044 69.982 68.868 0.117 0.000 1.241 190 T HN 0.521 nan 8.240 nan 0.000 0.542 191 D N -0.329 120.123 120.400 0.087 0.000 2.708 191 D HA -0.114 4.526 4.640 0.000 0.000 0.236 191 D C -0.268 176.082 176.300 0.083 0.000 1.146 191 D CA 0.354 54.401 54.000 0.078 0.000 0.662 191 D CB -1.740 39.111 40.800 0.085 0.000 1.059 191 D HN 0.518 nan 8.370 nan 0.000 0.428 192 V N 0.134 120.088 119.914 0.068 0.000 2.470 192 V HA 0.467 4.587 4.120 0.000 0.000 0.276 192 V C 0.906 177.023 176.094 0.038 0.000 1.040 192 V CA 0.103 62.440 62.300 0.061 0.000 1.008 192 V CB 1.479 33.322 31.823 0.034 0.000 0.990 192 V HN 0.407 nan 8.190 nan 0.000 0.477 193 A N 6.538 129.388 122.820 0.050 0.000 2.363 193 A HA 0.752 5.072 4.320 0.000 0.000 0.296 193 A C -0.584 177.018 177.584 0.030 0.000 1.237 193 A CA -0.592 51.463 52.037 0.030 0.000 0.773 193 A CB 0.694 19.717 19.000 0.039 0.000 1.153 193 A HN 1.000 nan 8.150 nan 0.000 0.473 194 I N 0.457 121.021 120.570 -0.010 0.000 2.441 194 I HA 0.424 4.594 4.170 0.000 0.000 0.287 194 I C 0.588 176.684 176.117 -0.035 0.000 1.049 194 I CA 0.258 61.544 61.300 -0.025 0.000 1.381 194 I CB 1.022 38.962 38.000 -0.100 0.000 1.409 194 I HN 0.609 nan 8.210 nan 0.000 0.523 195 K N 4.691 125.083 120.400 -0.012 0.000 2.276 195 K HA 0.449 4.769 4.320 0.000 0.000 0.198 195 K C 0.625 177.183 176.600 -0.069 0.000 1.052 195 K CA 0.371 56.656 56.287 -0.003 0.000 0.984 195 K CB 0.401 32.937 32.500 0.060 0.000 0.836 195 K HN 0.901 nan 8.250 nan 0.000 0.490 196 G N -0.088 108.585 108.800 -0.210 0.000 2.632 196 G HA2 0.631 4.591 3.960 0.000 0.000 0.292 196 G HA3 0.631 4.591 3.960 0.000 0.000 0.292 196 G C -1.973 172.276 174.900 -1.084 0.000 1.465 196 G CA -0.414 44.272 45.100 -0.691 0.000 0.824 196 G HN 0.093 nan 8.290 nan 0.000 0.509 197 A N 0.582 122.356 122.820 -1.743 0.000 2.512 197 A HA 0.789 5.109 4.320 0.000 0.000 0.294 197 A C -1.626 175.319 177.584 -1.065 0.000 1.054 197 A CA -0.640 50.796 52.037 -1.001 0.000 0.756 197 A CB 1.029 19.735 19.000 -0.490 0.000 1.293 197 A HN 0.830 nan 8.150 nan 0.000 0.395 198 W N 0.789 122.096 121.300 0.011 0.000 3.062 198 W HA 0.687 5.347 4.660 0.000 0.000 0.336 198 W C 0.171 176.735 176.519 0.075 0.000 1.224 198 W CA -0.217 57.139 57.345 0.019 0.000 1.159 198 W CB 2.276 31.718 29.460 -0.030 0.000 1.454 198 W HN 1.085 nan 8.180 nan 0.000 0.569 199 S N 0.595 116.479 115.700 0.307 0.000 2.638 199 S HA 0.973 5.443 4.470 0.000 0.000 0.302 199 S C -0.709 173.993 174.600 0.170 0.000 1.096 199 S CA -0.544 57.782 58.200 0.210 0.000 0.953 199 S CB 2.629 65.912 63.200 0.137 0.000 1.107 199 S HN 1.022 nan 8.310 nan 0.000 0.503 200 A N 0.703 123.551 122.820 0.048 0.000 2.566 200 A HA 0.811 5.131 4.320 0.000 0.000 0.290 200 A C -3.227 174.249 177.584 -0.180 0.000 1.071 200 A CA -1.288 50.633 52.037 -0.193 0.000 0.658 200 A CB 0.039 18.862 19.000 -0.296 0.000 1.285 200 A HN 0.705 nan 8.150 nan 0.000 0.427 201 P HA 0.470 nan 4.420 nan 0.000 0.269 201 P C 0.106 177.343 177.300 -0.105 0.000 1.209 201 P CA 0.408 63.420 63.100 -0.147 0.000 0.776 201 P CB 1.076 32.689 31.700 -0.144 0.000 0.876 202 G N 0.115 108.893 108.800 -0.037 0.000 2.660 202 G HA2 0.609 4.569 3.960 0.000 0.000 0.294 202 G HA3 0.609 4.569 3.960 0.000 0.000 0.294 202 G C -1.219 173.680 174.900 -0.002 0.000 1.369 202 G CA -0.573 44.520 45.100 -0.011 0.000 0.912 202 G HN 0.677 nan 8.290 nan 0.000 0.479 203 S N -1.010 114.685 115.700 -0.008 0.000 2.627 203 S HA 0.846 5.316 4.470 0.000 0.000 0.283 203 S C -1.560 173.025 174.600 -0.026 0.000 1.127 203 S CA -0.852 57.335 58.200 -0.022 0.000 0.863 203 S CB 2.199 65.374 63.200 -0.041 0.000 1.121 203 S HN 1.314 nan 8.310 nan 0.000 0.479 204 L N 1.063 122.245 121.223 -0.069 0.000 2.562 204 L HA 0.604 4.944 4.340 0.000 0.000 0.266 204 L C -1.029 175.721 176.870 -0.200 0.000 0.949 204 L CA -0.113 54.654 54.840 -0.121 0.000 0.879 204 L CB 1.856 43.834 42.059 -0.134 0.000 1.278 204 L HN 1.035 nan 8.230 nan 0.000 0.404 205 E N 5.174 125.255 120.200 -0.198 0.000 2.183 205 E HA 0.652 5.002 4.350 0.000 0.000 0.271 205 E C -1.669 174.717 176.600 -0.357 0.000 0.919 205 E CA -0.664 55.569 56.400 -0.279 0.000 0.781 205 E CB 1.403 30.964 29.700 -0.232 0.000 1.140 205 E HN 0.689 nan 8.360 nan 0.000 0.402 206 L N 3.910 124.861 121.223 -0.454 0.000 2.330 206 L HA 0.540 4.880 4.340 0.000 0.000 0.271 206 L C -0.183 176.364 176.870 -0.538 0.000 1.013 206 L CA -0.997 53.608 54.840 -0.391 0.000 0.816 206 L CB 1.678 43.556 42.059 -0.301 0.000 1.287 206 L HN 0.575 nan 8.230 nan 0.000 0.435 207 H N 0.402 119.428 119.070 -0.074 0.000 2.768 207 H HA 0.359 4.915 4.556 0.000 0.000 0.371 207 H C -2.439 172.878 175.328 -0.018 0.000 1.151 207 H CA -1.942 54.081 56.048 -0.041 0.000 1.165 207 H CB 2.190 31.936 29.762 -0.025 0.000 1.722 207 H HN 0.275 nan 8.280 nan 0.000 0.543 208 P HA 0.044 nan 4.420 nan 0.000 0.265 208 P C -0.329 177.026 177.300 0.092 0.000 1.193 208 P CA 0.673 63.810 63.100 0.061 0.000 0.765 208 P CB 0.584 32.302 31.700 0.031 0.000 0.823 209 H N 1.478 120.515 119.070 -0.055 0.000 3.087 209 H HA 0.321 4.877 4.556 0.000 0.000 0.348 209 H C 0.451 175.706 175.328 -0.122 0.000 1.092 209 H CA -0.383 55.603 56.048 -0.103 0.000 1.285 209 H CB 2.033 31.682 29.762 -0.188 0.000 1.875 209 H HN 0.363 nan 8.280 nan 0.000 0.512 210 A N 3.899 126.547 122.820 -0.287 0.000 2.024 210 A HA -0.121 4.199 4.320 0.000 0.000 0.220 210 A C 1.164 178.753 177.584 0.008 0.000 1.164 210 A CA 1.419 53.381 52.037 -0.124 0.000 0.643 210 A CB 0.024 18.918 19.000 -0.176 0.000 0.806 210 A HN 0.364 nan 8.150 nan 0.000 0.451 211 L N -2.604 118.719 121.223 0.167 0.000 2.858 211 L HA 0.462 4.802 4.340 0.000 0.000 0.251 211 L C 0.775 177.504 176.870 -0.235 0.000 1.149 211 L CA 0.691 55.536 54.840 0.008 0.000 0.955 211 L CB 0.152 42.250 42.059 0.065 0.000 1.289 211 L HN 0.338 nan 8.230 nan 0.000 0.542 212 A N 0.547 123.237 122.820 -0.216 0.000 3.409 212 A HA 0.566 4.886 4.320 0.000 0.000 0.282 212 A C -2.233 175.312 177.584 -0.065 0.000 1.064 212 A CA -0.395 51.478 52.037 -0.273 0.000 0.889 212 A CB 0.140 18.579 19.000 -0.934 0.000 1.251 212 A HN -0.034 nan 8.150 nan 0.000 0.538 213 P HA 0.087 nan 4.420 nan 0.000 0.246 213 P C 1.344 178.690 177.300 0.078 0.000 1.686 213 P CA 0.347 63.476 63.100 0.049 0.000 0.867 213 P CB -0.402 31.326 31.700 0.047 0.000 1.733 214 V N -1.667 118.301 119.914 0.091 0.000 2.380 214 V HA -0.260 3.860 4.120 0.000 0.000 0.251 214 V C 2.306 178.468 176.094 0.115 0.000 1.063 214 V CA 1.970 64.362 62.300 0.153 0.000 1.055 214 V CB -2.008 29.948 31.823 0.222 0.000 0.657 214 V HN 0.197 nan 8.190 nan 0.000 0.455 215 A N 0.636 123.485 122.820 0.050 0.000 2.125 215 A HA 0.165 4.485 4.320 0.000 0.000 0.219 215 A C 2.373 179.977 177.584 0.035 0.000 1.156 215 A CA 1.736 53.779 52.037 0.010 0.000 0.671 215 A CB -0.918 18.075 19.000 -0.013 0.000 0.794 215 A HN 1.090 nan 8.150 nan 0.000 0.459 216 A N -1.200 121.655 122.820 0.058 0.000 2.225 216 A HA 0.228 4.548 4.320 0.000 0.000 0.215 216 A C 0.677 178.312 177.584 0.085 0.000 1.164 216 A CA 0.662 52.735 52.037 0.060 0.000 0.710 216 A CB -0.345 18.690 19.000 0.058 0.000 0.780 216 A HN 0.376 nan 8.150 nan 0.000 0.473 217 L N 1.654 122.955 121.223 0.130 0.000 2.435 217 L HA 0.307 4.647 4.340 0.000 0.000 0.253 217 L C -2.386 174.631 176.870 0.245 0.000 1.087 217 L CA -1.806 53.148 54.840 0.189 0.000 0.950 217 L CB 1.378 43.566 42.059 0.216 0.000 1.304 217 L HN 0.011 nan 8.230 nan 0.000 0.453 218 P HA 0.008 nan 4.420 nan 0.000 0.269 218 P C -0.247 177.071 177.300 0.029 0.000 1.209 218 P CA -0.089 63.033 63.100 0.037 0.000 0.776 218 P CB 1.188 32.901 31.700 0.023 0.000 0.876 219 V N 5.081 124.869 119.914 -0.210 0.000 2.352 219 V HA 0.019 4.139 4.120 0.000 0.000 0.253 219 V C 1.884 177.928 176.094 -0.083 0.000 1.083 219 V CA 0.207 62.310 62.300 -0.327 0.000 0.993 219 V CB -0.402 31.082 31.823 -0.564 0.000 1.111 219 V HN 0.475 nan 8.190 nan 0.000 0.490 220 L N 2.397 123.651 121.223 0.051 0.000 2.068 220 L HA 0.242 4.582 4.340 0.000 0.000 0.204 220 L C 1.070 177.963 176.870 0.037 0.000 1.076 220 L CA 1.110 55.975 54.840 0.043 0.000 0.753 220 L CB 0.133 42.234 42.059 0.070 0.000 0.910 220 L HN 0.652 nan 8.230 nan 0.000 0.439 221 E N -0.014 120.235 120.200 0.080 0.000 2.343 221 E HA 0.234 4.584 4.350 0.000 0.000 0.288 221 E C -1.457 175.213 176.600 0.117 0.000 0.907 221 E CA -0.397 56.045 56.400 0.069 0.000 0.792 221 E CB 2.361 32.097 29.700 0.060 0.000 1.275 221 E HN -0.216 nan 8.360 nan 0.000 0.402 222 V N 6.471 126.437 119.914 0.085 0.000 2.479 222 V HA 0.040 4.160 4.120 0.000 0.000 0.281 222 V C 1.318 177.471 176.094 0.097 0.000 1.031 222 V CA 0.428 62.797 62.300 0.116 0.000 1.038 222 V CB 0.740 32.605 31.823 0.071 0.000 0.981 222 V HN 0.778 nan 8.190 nan 0.000 0.478 223 L N 3.763 125.054 121.223 0.113 0.000 2.221 223 L HA 0.187 4.527 4.340 0.000 0.000 0.202 223 L C 1.001 177.915 176.870 0.073 0.000 1.074 223 L CA 0.887 55.776 54.840 0.080 0.000 0.795 223 L CB 0.246 42.348 42.059 0.071 0.000 0.960 223 L HN 0.844 nan 8.230 nan 0.000 0.458 224 S N -1.350 114.404 115.700 0.089 0.000 2.615 224 S HA 0.787 5.257 4.470 0.000 0.000 0.269 224 S C -1.235 173.431 174.600 0.110 0.000 1.161 224 S CA -0.355 57.896 58.200 0.085 0.000 0.817 224 S CB 2.254 65.498 63.200 0.073 0.000 1.131 224 S HN 0.078 nan 8.310 nan 0.000 0.467 225 A N 1.229 124.114 122.820 0.107 0.000 2.408 225 A HA 0.841 5.161 4.320 0.000 0.000 0.295 225 A C -0.715 176.965 177.584 0.159 0.000 1.040 225 A CA -0.860 51.257 52.037 0.134 0.000 0.707 225 A CB 1.214 20.272 19.000 0.097 0.000 1.235 225 A HN 0.809 nan 8.150 nan 0.000 0.418 226 R N 1.297 121.929 120.500 0.221 0.000 2.750 226 R HA 0.597 4.937 4.340 0.000 0.000 0.281 226 R C -1.038 175.512 176.300 0.416 0.000 0.972 226 R CA -0.715 55.562 56.100 0.296 0.000 0.912 226 R CB 2.284 32.748 30.300 0.274 0.000 1.187 226 R HN 0.880 nan 8.270 nan 0.000 0.464 227 H N 3.202 122.484 119.070 0.353 0.000 2.689 227 H HA 0.481 5.037 4.556 0.000 0.000 0.346 227 H C -1.483 174.141 175.328 0.493 0.000 1.037 227 H CA -0.887 55.364 56.048 0.339 0.000 1.234 227 H CB 1.038 30.977 29.762 0.296 0.000 1.572 227 H HN 0.544 nan 8.280 nan 0.000 0.524 228 F N 2.396 122.537 119.950 0.319 0.000 2.668 228 F HA 0.609 5.136 4.527 0.000 0.000 0.309 228 F C -2.204 173.691 175.800 0.158 0.000 1.117 228 F CA -1.023 56.999 58.000 0.037 0.000 0.951 228 F CB 0.780 39.706 39.000 -0.123 0.000 1.323 228 F HN 0.137 nan 8.300 nan 0.000 0.451 229 V N 1.759 121.795 119.914 0.203 0.000 2.604 229 V HA 0.765 4.885 4.120 0.000 0.000 0.305 229 V C -0.297 175.915 176.094 0.196 0.000 1.043 229 V CA -0.599 61.818 62.300 0.195 0.000 0.888 229 V CB 1.357 33.293 31.823 0.189 0.000 0.995 229 V HN 1.357 nan 8.190 nan 0.000 0.429 230 C N 1.263 120.694 119.300 0.217 0.000 3.311 230 C HA 0.762 5.222 4.460 0.000 0.000 0.325 230 C C -1.565 173.536 174.990 0.185 0.000 1.352 230 C CA -0.780 58.349 59.018 0.186 0.000 1.308 230 C CB 1.853 29.722 27.740 0.214 0.000 1.619 230 C HN 0.717 nan 8.230 nan 0.000 0.469 231 D N 1.860 122.353 120.400 0.155 0.000 2.185 231 D HA 0.819 5.459 4.640 0.000 0.000 0.247 231 D C -0.251 176.157 176.300 0.181 0.000 1.027 231 D CA -0.020 54.083 54.000 0.170 0.000 0.861 231 D CB 1.820 42.696 40.800 0.127 0.000 1.202 231 D HN 0.981 nan 8.370 nan 0.000 0.453 232 L N -1.865 119.501 121.223 0.237 0.000 2.720 232 L HA 0.637 4.977 4.340 0.000 0.000 0.261 232 L C -1.465 175.589 176.870 0.307 0.000 1.046 232 L CA -0.674 54.305 54.840 0.231 0.000 0.886 232 L CB 1.977 44.159 42.059 0.206 0.000 1.493 232 L HN 0.176 nan 8.230 nan 0.000 0.407 233 T N 2.646 117.367 114.554 0.277 0.000 2.779 233 T HA 0.436 4.786 4.350 0.000 0.000 0.280 233 T C -0.078 174.853 174.700 0.384 0.000 0.987 233 T CA -0.317 61.983 62.100 0.333 0.000 0.966 233 T CB 1.526 70.541 68.868 0.246 0.000 0.933 233 T HN 0.511 nan 8.240 nan 0.000 0.442 234 L N 4.284 125.811 121.223 0.507 0.000 2.385 234 L HA 0.213 4.553 4.340 0.000 0.000 0.285 234 L C -0.279 176.960 176.870 0.615 0.000 1.125 234 L CA -0.532 54.588 54.840 0.467 0.000 0.890 234 L CB 0.033 42.327 42.059 0.391 0.000 1.251 234 L HN 0.614 nan 8.230 nan 0.000 0.445 235 D N 4.091 124.819 120.400 0.547 0.000 2.382 235 D HA 0.162 4.802 4.640 0.000 0.000 0.240 235 D C 0.428 177.163 176.300 0.726 0.000 1.146 235 D CA -0.102 54.222 54.000 0.540 0.000 0.897 235 D CB 1.202 42.247 40.800 0.408 0.000 1.197 235 D HN 0.359 nan 8.370 nan 0.000 0.432 236 L N 0.971 122.512 121.223 0.530 0.000 2.506 236 L HA 0.145 4.485 4.340 0.000 0.000 0.281 236 L C 1.574 178.665 176.870 0.368 0.000 1.228 236 L CA 0.038 55.080 54.840 0.337 0.000 0.850 236 L CB 0.066 42.213 42.059 0.147 0.000 1.110 236 L HN 0.353 nan 8.230 nan 0.000 0.496 237 G N 0.970 109.933 108.800 0.272 0.000 2.588 237 G HA2 0.527 4.487 3.960 0.000 0.000 0.278 237 G HA3 0.527 4.487 3.960 0.000 0.000 0.278 237 G C -0.399 174.612 174.900 0.184 0.000 1.307 237 G CA -0.036 45.245 45.100 0.302 0.000 1.016 237 G HN 0.679 nan 8.290 nan 0.000 0.503 238 T N -3.486 111.177 114.554 0.182 0.000 2.916 238 T HA 0.496 4.846 4.350 0.000 0.000 0.305 238 T C -0.652 174.135 174.700 0.145 0.000 1.119 238 T CA -0.718 61.469 62.100 0.145 0.000 1.008 238 T CB 1.524 70.486 68.868 0.157 0.000 1.129 238 T HN 0.457 nan 8.240 nan 0.000 0.480 239 V N 3.276 123.260 119.914 0.116 0.000 2.572 239 V HA 0.242 4.362 4.120 0.000 0.000 0.291 239 V C 1.609 177.786 176.094 0.139 0.000 1.039 239 V CA 0.187 62.555 62.300 0.113 0.000 1.055 239 V CB 0.862 32.728 31.823 0.073 0.000 0.969 239 V HN 0.967 nan 8.190 nan 0.000 0.482 240 V N 1.645 121.658 119.914 0.165 0.000 3.635 240 V HA 0.491 4.611 4.120 0.000 0.000 0.266 240 V C 0.050 176.308 176.094 0.274 0.000 1.316 240 V CA 0.259 62.700 62.300 0.235 0.000 1.060 240 V CB 0.053 32.074 31.823 0.331 0.000 0.820 240 V HN 0.552 nan 8.190 nan 0.000 0.447 241 F N 1.149 121.077 119.950 -0.038 0.000 2.605 241 F HA 0.657 5.184 4.527 0.000 0.000 0.320 241 F C -1.578 174.134 175.800 -0.146 0.000 1.159 241 F CA -0.806 57.120 58.000 -0.124 0.000 0.999 241 F CB 1.813 40.647 39.000 -0.278 0.000 1.258 241 F HN -0.025 nan 8.300 nan 0.000 0.464 242 D N 4.581 124.692 120.400 -0.481 0.000 2.349 242 D HA 0.179 4.819 4.640 0.000 0.000 0.232 242 D C 0.318 176.397 176.300 -0.368 0.000 1.071 242 D CA -0.069 53.780 54.000 -0.252 0.000 0.832 242 D CB 0.897 41.601 40.800 -0.161 0.000 1.086 242 D HN 0.563 nan 8.370 nan 0.000 0.504 243 Y N 2.201 122.478 120.300 -0.040 0.000 2.421 243 Y HA -0.059 4.491 4.550 0.000 0.000 0.292 243 Y C 0.915 176.796 175.900 -0.032 0.000 1.136 243 Y CA 0.366 58.485 58.100 0.032 0.000 1.255 243 Y CB 0.233 38.766 38.460 0.122 0.000 0.991 243 Y HN 0.307 nan 8.280 nan 0.000 0.552 244 L N 0.000 121.270 121.223 0.079 0.000 2.949 244 L HA 0.000 4.340 4.340 0.000 0.000 0.249 244 L CA 0.000 54.859 54.840 0.031 0.000 0.813 244 L CB 0.000 42.079 42.059 0.033 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502