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 2pno_1_I DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL 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 0.000 176.617 176.600 0.028 0.000 0.988 2 K CA 0.000 56.309 56.287 0.036 0.000 0.838 2 K CB 0.000 32.514 32.500 0.024 0.000 1.064 3 D N 1.943 122.347 120.400 0.008 0.000 2.347 3 D HA -0.014 4.626 4.640 -0.000 0.000 0.213 3 D C 0.936 177.225 176.300 -0.018 0.000 0.985 3 D CA 0.477 54.475 54.000 -0.003 0.000 0.879 3 D CB 0.410 41.204 40.800 -0.011 0.000 0.919 3 D HN 0.319 nan 8.370 nan 0.000 0.526 4 E N 0.381 120.570 120.200 -0.017 0.000 2.516 4 E HA -0.019 4.331 4.350 -0.000 0.000 0.199 4 E C 1.212 177.791 176.600 -0.034 0.000 1.069 4 E CA 0.232 56.611 56.400 -0.036 0.000 0.876 4 E CB 0.931 30.614 29.700 -0.028 0.000 0.843 4 E HN 0.131 nan 8.360 nan 0.000 0.530 5 V N -0.451 119.457 119.914 -0.010 0.000 3.392 5 V HA 0.133 4.253 4.120 -0.000 0.000 0.285 5 V C 1.626 177.695 176.094 -0.041 0.000 1.582 5 V CA 0.718 63.015 62.300 -0.006 0.000 1.034 5 V CB 0.822 32.754 31.823 0.181 0.000 0.846 5 V HN 0.163 nan 8.190 nan 0.000 0.431 6 A N 0.188 123.000 122.820 -0.014 0.000 1.933 6 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 6 A C 1.949 179.511 177.584 -0.038 0.000 1.175 6 A CA 1.897 53.933 52.037 -0.001 0.000 0.628 6 A CB -0.320 18.683 19.000 0.005 0.000 0.814 6 A HN 0.394 nan 8.150 nan 0.000 0.444 7 L N -0.257 120.921 121.223 -0.075 0.000 2.017 7 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 7 L C 2.531 179.309 176.870 -0.154 0.000 1.073 7 L CA 1.459 56.249 54.840 -0.083 0.000 0.745 7 L CB -0.729 41.287 42.059 -0.072 0.000 0.894 7 L HN 0.400 nan 8.230 nan 0.000 0.432 8 L N -1.180 119.851 121.223 -0.319 0.000 1.970 8 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 8 L C 2.670 179.294 176.870 -0.410 0.000 1.071 8 L CA 1.490 55.955 54.840 -0.625 0.000 0.751 8 L CB -1.108 40.154 42.059 -1.328 0.000 0.889 8 L HN 0.296 nan 8.230 nan 0.000 0.432 9 A N 0.014 122.720 122.820 -0.190 0.000 1.958 9 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 9 A C 2.493 180.145 177.584 0.113 0.000 1.178 9 A CA 2.171 54.313 52.037 0.175 0.000 0.642 9 A CB -0.716 18.418 19.000 0.223 0.000 0.816 9 A HN 0.487 nan 8.150 nan 0.000 0.453 10 A N -0.754 122.088 122.820 0.037 0.000 1.840 10 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 10 A C 2.218 179.848 177.584 0.076 0.000 1.198 10 A CA 1.642 53.709 52.037 0.051 0.000 0.608 10 A CB -1.082 17.932 19.000 0.024 0.000 0.839 10 A HN 0.435 nan 8.150 nan 0.000 0.443 11 V N 0.151 120.098 119.914 0.055 0.000 2.282 11 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 11 V C 2.753 178.987 176.094 0.234 0.000 1.057 11 V CA 2.609 64.987 62.300 0.130 0.000 1.032 11 V CB -1.450 30.432 31.823 0.099 0.000 0.645 11 V HN 0.633 nan 8.190 nan 0.000 0.447 12 T N 0.404 115.070 114.554 0.187 0.000 2.635 12 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 12 T C 1.884 176.779 174.700 0.325 0.000 1.040 12 T CA 2.215 64.496 62.100 0.302 0.000 1.156 12 T CB -0.449 68.636 68.868 0.363 0.000 0.863 12 T HN 0.331 nan 8.240 nan 0.000 0.430 13 L N 0.924 122.283 121.223 0.227 0.000 2.083 13 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 13 L C 2.170 179.131 176.870 0.151 0.000 1.083 13 L CA 1.426 56.372 54.840 0.177 0.000 0.752 13 L CB -0.863 41.269 42.059 0.122 0.000 0.899 13 L HN 0.198 nan 8.230 nan 0.000 0.433 14 L N -0.095 121.214 121.223 0.144 0.000 2.012 14 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 14 L C 2.366 179.297 176.870 0.102 0.000 1.073 14 L CA 2.175 57.073 54.840 0.097 0.000 0.748 14 L CB -1.567 40.549 42.059 0.095 0.000 0.891 14 L HN 0.304 nan 8.230 nan 0.000 0.431 15 G N -0.821 108.128 108.800 0.249 0.000 2.491 15 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 15 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 15 G C 1.560 176.533 174.900 0.120 0.000 1.180 15 G CA 1.441 46.737 45.100 0.327 0.000 0.774 15 G HN 0.362 nan 8.290 nan 0.000 0.562 16 V N 0.943 121.010 119.914 0.256 0.000 2.324 16 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 16 V C 2.935 178.975 176.094 -0.091 0.000 1.060 16 V CA 1.726 64.062 62.300 0.060 0.000 1.042 16 V CB -0.531 31.393 31.823 0.169 0.000 0.650 16 V HN 0.352 nan 8.190 nan 0.000 0.450 17 L N -1.041 120.152 121.223 -0.051 0.000 2.017 17 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 17 L C 2.457 179.204 176.870 -0.205 0.000 1.073 17 L CA 1.372 56.156 54.840 -0.094 0.000 0.745 17 L CB -0.551 41.472 42.059 -0.059 0.000 0.894 17 L HN 0.330 nan 8.230 nan 0.000 0.432 18 L N -0.598 120.447 121.223 -0.296 0.000 2.012 18 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 18 L C 2.676 179.021 176.870 -0.875 0.000 1.073 18 L CA 1.790 56.281 54.840 -0.581 0.000 0.748 18 L CB -0.627 41.103 42.059 -0.549 0.000 0.891 18 L HN 0.258 nan 8.230 nan 0.000 0.431 19 Q N -0.363 119.049 119.800 -0.647 0.000 2.124 19 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 19 Q C 2.333 178.148 176.000 -0.308 0.000 0.977 19 Q CA 1.682 57.183 55.803 -0.504 0.000 0.850 19 Q CB -0.745 27.634 28.738 -0.599 0.000 0.901 19 Q HN 0.675 nan 8.270 nan 0.000 0.429 20 A N 0.227 122.902 122.820 -0.242 0.000 1.908 20 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 20 A C 2.019 179.538 177.584 -0.108 0.000 1.181 20 A CA 1.582 53.543 52.037 -0.126 0.000 0.627 20 A CB -0.911 18.043 19.000 -0.078 0.000 0.818 20 A HN 0.443 nan 8.150 nan 0.000 0.445 21 Y N -0.334 119.782 120.300 -0.306 0.000 2.114 21 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 21 Y C 2.032 177.797 175.900 -0.225 0.000 1.143 21 Y CA 1.761 59.694 58.100 -0.279 0.000 1.135 21 Y CB -0.691 37.538 38.460 -0.385 0.000 0.980 21 Y HN 0.323 nan 8.280 nan 0.000 0.499 22 F N 0.346 119.998 119.950 -0.496 0.000 2.091 22 F HA -0.343 4.184 4.527 0.000 0.000 0.299 22 F C 2.768 178.332 175.800 -0.393 0.000 1.103 22 F CA 1.212 58.744 58.000 -0.781 0.000 1.228 22 F CB -0.678 37.947 39.000 -0.624 0.000 0.984 22 F HN 0.235 nan 8.300 nan 0.000 0.477 23 S N 0.498 116.171 115.700 -0.045 0.000 2.402 23 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 23 S C 1.790 176.376 174.600 -0.024 0.000 1.021 23 S CA 0.711 58.902 58.200 -0.014 0.000 0.974 23 S CB -0.903 62.289 63.200 -0.014 0.000 0.800 23 S HN 0.373 nan 8.310 nan 0.000 0.484 24 L N 0.894 122.068 121.223 -0.082 0.000 2.046 24 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 24 L C 3.114 179.946 176.870 -0.063 0.000 1.077 24 L CA 1.166 55.967 54.840 -0.065 0.000 0.747 24 L CB -0.565 41.448 42.059 -0.077 0.000 0.896 24 L HN 0.325 nan 8.230 nan 0.000 0.432 25 Q N -0.464 119.244 119.800 -0.154 0.000 2.124 25 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 25 Q C 2.413 178.473 176.000 0.100 0.000 0.977 25 Q CA 1.313 57.094 55.803 -0.036 0.000 0.850 25 Q CB -0.523 28.222 28.738 0.012 0.000 0.901 25 Q HN 0.382 nan 8.270 nan 0.000 0.429 26 V N 1.411 121.390 119.914 0.107 0.000 2.307 26 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 26 V C 2.364 178.578 176.094 0.200 0.000 1.045 26 V CA 1.319 63.698 62.300 0.132 0.000 1.024 26 V CB -0.501 31.383 31.823 0.100 0.000 0.651 26 V HN 0.292 nan 8.190 nan 0.000 0.449 27 I N -0.159 120.495 120.570 0.140 0.000 2.264 27 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 27 I C 2.689 178.888 176.117 0.138 0.000 1.111 27 I CA 1.918 63.299 61.300 0.135 0.000 1.382 27 I CB -0.450 37.599 38.000 0.081 0.000 1.060 27 I HN 0.366 nan 8.210 nan 0.000 0.418 28 S N 0.699 116.471 115.700 0.120 0.000 2.345 28 S HA -0.119 4.351 4.470 -0.000 0.000 0.220 28 S C 2.191 176.902 174.600 0.185 0.000 1.031 28 S CA 1.325 59.595 58.200 0.116 0.000 0.996 28 S CB -0.200 63.051 63.200 0.086 0.000 0.882 28 S HN 0.468 nan 8.310 nan 0.000 0.445 29 A N 0.845 123.829 122.820 0.273 0.000 2.186 29 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 29 A C 2.076 180.035 177.584 0.624 0.000 1.159 29 A CA 1.499 53.830 52.037 0.490 0.000 0.680 29 A CB -0.525 18.725 19.000 0.416 0.000 0.787 29 A HN 0.581 nan 8.150 nan 0.000 0.467 30 R N -0.977 119.786 120.500 0.439 0.000 2.075 30 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 30 R C 2.685 179.038 176.300 0.089 0.000 1.114 30 R CA 1.534 57.787 56.100 0.255 0.000 0.972 30 R CB -0.297 30.154 30.300 0.253 0.000 0.869 30 R HN 0.466 nan 8.270 nan 0.000 0.437 31 R N 0.291 120.846 120.500 0.092 0.000 2.062 31 R HA 0.106 4.446 4.340 -0.000 0.000 0.229 31 R C 2.286 178.578 176.300 -0.014 0.000 1.128 31 R CA 1.502 57.617 56.100 0.025 0.000 0.960 31 R CB -1.581 28.731 30.300 0.021 0.000 0.855 31 R HN 0.439 nan 8.270 nan 0.000 0.432 32 A N -0.099 122.713 122.820 -0.013 0.000 1.917 32 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 32 A C 1.714 179.049 177.584 -0.414 0.000 1.182 32 A CA 1.470 53.374 52.037 -0.222 0.000 0.633 32 A CB -0.359 18.484 19.000 -0.262 0.000 0.819 32 A HN 0.586 nan 8.150 nan 0.000 0.448 33 F N -1.430 118.515 119.950 -0.009 0.000 2.668 33 F HA 0.362 4.889 4.527 0.000 0.000 0.301 33 F C 0.623 176.342 175.800 -0.135 0.000 1.106 33 F CA -0.471 57.497 58.000 -0.052 0.000 1.289 33 F CB 0.099 39.093 39.000 -0.010 0.000 1.006 33 F HN 0.031 nan 8.300 nan 0.000 0.535 34 R N 0.853 121.342 120.500 -0.017 0.000 3.092 34 R HA -0.141 4.199 4.340 -0.000 0.000 0.245 34 R C -1.242 174.974 176.300 -0.140 0.000 0.881 34 R CA 0.056 56.115 56.100 -0.068 0.000 0.614 34 R CB -1.589 28.679 30.300 -0.054 0.000 1.128 34 R HN 0.045 nan 8.270 nan 0.000 0.483 35 V N 1.169 120.932 119.914 -0.252 0.000 2.313 35 V HA 0.156 4.276 4.120 -0.000 0.000 0.278 35 V C 0.714 176.663 176.094 -0.242 0.000 1.017 35 V CA -0.441 61.619 62.300 -0.400 0.000 0.823 35 V CB 1.707 32.905 31.823 -1.041 0.000 1.010 35 V HN 0.412 nan 8.190 nan 0.000 0.443 36 S N 7.390 123.000 115.700 -0.150 0.000 2.549 36 S HA 0.193 4.663 4.470 -0.000 0.000 0.283 36 S C -0.679 173.890 174.600 -0.052 0.000 1.320 36 S CA -0.894 57.259 58.200 -0.078 0.000 1.058 36 S CB 0.997 64.163 63.200 -0.056 0.000 0.882 36 S HN 0.635 nan 8.310 nan 0.000 0.498 37 P HA -0.181 nan 4.420 nan 0.000 0.222 37 P C -1.481 175.838 177.300 0.032 0.000 1.157 37 P CA 1.932 65.050 63.100 0.030 0.000 0.905 37 P CB -1.471 30.248 31.700 0.032 0.000 0.792 38 P HA 0.008 nan 4.420 nan 0.000 0.229 38 P C 0.518 177.820 177.300 0.004 0.000 1.160 38 P CA 0.610 63.719 63.100 0.015 0.000 0.777 38 P CB -0.199 31.504 31.700 0.006 0.000 0.814 39 L N -0.693 120.517 121.223 -0.022 0.000 2.331 39 L HA 0.175 4.515 4.340 -0.000 0.000 0.278 39 L C 1.397 178.234 176.870 -0.054 0.000 1.106 39 L CA 0.021 54.831 54.840 -0.051 0.000 0.824 39 L CB 0.715 42.720 42.059 -0.091 0.000 1.142 39 L HN -0.213 nan 8.230 nan 0.000 0.443 40 T N -0.415 114.084 114.554 -0.092 0.000 3.065 40 T HA 0.031 4.381 4.350 -0.000 0.000 0.252 40 T C 0.620 175.189 174.700 -0.218 0.000 1.099 40 T CA 0.460 62.414 62.100 -0.243 0.000 1.063 40 T CB 0.060 68.773 68.868 -0.258 0.000 0.948 40 T HN 0.783 nan 8.240 nan 0.000 0.506 41 T N -0.796 113.696 114.554 -0.104 0.000 2.912 41 T HA 0.805 5.155 4.350 -0.000 0.000 0.288 41 T C 0.103 174.761 174.700 -0.070 0.000 1.030 41 T CA -0.494 61.569 62.100 -0.062 0.000 1.020 41 T CB 2.444 71.273 68.868 -0.066 0.000 1.056 41 T HN 0.195 nan 8.240 nan 0.000 0.480 42 G N 0.991 109.776 108.800 -0.025 0.000 2.435 42 G HA2 0.558 4.518 3.960 -0.000 0.000 0.228 42 G HA3 0.558 4.518 3.960 -0.000 0.000 0.228 42 G C -3.129 171.751 174.900 -0.034 0.000 1.198 42 G CA -0.908 44.148 45.100 -0.073 0.000 0.948 42 G HN 0.716 nan 8.290 nan 0.000 0.487 43 P HA 0.223 nan 4.420 nan 0.000 0.264 43 P C -1.919 175.304 177.300 -0.127 0.000 1.183 43 P CA -0.694 62.367 63.100 -0.064 0.000 0.763 43 P CB 0.676 32.358 31.700 -0.031 0.000 0.807 44 P HA -0.230 nan 4.420 nan 0.000 0.217 44 P C 1.097 178.225 177.300 -0.287 0.000 1.151 44 P CA 1.565 64.561 63.100 -0.174 0.000 0.849 44 P CB 0.054 31.674 31.700 -0.134 0.000 0.787 45 E N -1.717 118.256 120.200 -0.378 0.000 2.077 45 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 45 E C 1.737 177.911 176.600 -0.711 0.000 0.989 45 E CA 0.988 57.052 56.400 -0.561 0.000 0.800 45 E CB -1.096 28.204 29.700 -0.667 0.000 0.746 45 E HN 0.294 nan 8.360 nan 0.000 0.452 46 F N 1.638 121.026 119.950 -0.937 0.000 2.128 46 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 46 F C 1.915 177.528 175.800 -0.311 0.000 1.100 46 F CA 1.397 59.044 58.000 -0.589 0.000 1.260 46 F CB -0.027 38.729 39.000 -0.407 0.000 1.009 46 F HN -0.070 nan 8.300 nan 0.000 0.476 47 E N 0.135 120.189 120.200 -0.244 0.000 2.085 47 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 47 E C 2.360 178.750 176.600 -0.350 0.000 0.994 47 E CA 1.378 57.625 56.400 -0.255 0.000 0.801 47 E CB -0.238 29.390 29.700 -0.119 0.000 0.743 47 E HN 0.449 nan 8.360 nan 0.000 0.453 48 R N 0.310 120.517 120.500 -0.488 0.000 2.081 48 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 48 R C 2.476 178.333 176.300 -0.739 0.000 1.131 48 R CA 1.126 56.750 56.100 -0.793 0.000 0.960 48 R CB -0.273 29.534 30.300 -0.822 0.000 0.856 48 R HN 0.038 nan 8.270 nan 0.000 0.436 49 V N 0.253 119.803 119.914 -0.607 0.000 2.233 49 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 49 V C 1.944 177.806 176.094 -0.387 0.000 1.050 49 V CA 2.059 64.023 62.300 -0.559 0.000 1.010 49 V CB -0.725 30.851 31.823 -0.412 0.000 0.637 49 V HN 0.351 nan 8.190 nan 0.000 0.444 50 Y N 1.231 121.166 120.300 -0.609 0.000 2.040 50 Y HA -0.311 4.239 4.550 -0.000 0.000 0.275 50 Y C 2.779 178.575 175.900 -0.174 0.000 1.171 50 Y CA 2.072 59.903 58.100 -0.448 0.000 1.123 50 Y CB -0.249 37.814 38.460 -0.661 0.000 0.963 50 Y HN 0.011 nan 8.280 nan 0.000 0.493 51 R N 0.762 121.279 120.500 0.028 0.000 2.105 51 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 51 R C 2.470 178.883 176.300 0.188 0.000 1.135 51 R CA 1.162 57.352 56.100 0.149 0.000 0.967 51 R CB -1.576 28.930 30.300 0.342 0.000 0.861 51 R HN 0.592 nan 8.270 nan 0.000 0.442 52 A N 1.156 124.106 122.820 0.217 0.000 1.851 52 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 52 A C 2.162 179.826 177.584 0.134 0.000 1.195 52 A CA 1.641 53.800 52.037 0.205 0.000 0.622 52 A CB -0.641 18.245 19.000 -0.189 0.000 0.831 52 A HN 0.324 nan 8.150 nan 0.000 0.444 53 Q N 0.112 119.976 119.800 0.107 0.000 2.077 53 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 53 Q C 2.113 178.088 176.000 -0.042 0.000 0.989 53 Q CA 2.544 58.377 55.803 0.051 0.000 0.853 53 Q CB -0.502 28.263 28.738 0.045 0.000 0.907 53 Q HN 0.388 nan 8.270 nan 0.000 0.418 54 V N 2.116 121.925 119.914 -0.176 0.000 2.407 54 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 54 V C 2.460 178.548 176.094 -0.010 0.000 1.055 54 V CA 1.949 64.150 62.300 -0.166 0.000 1.049 54 V CB -0.851 30.763 31.823 -0.348 0.000 0.662 54 V HN 0.502 nan 8.190 nan 0.000 0.455 55 N N -0.573 118.144 118.700 0.028 0.000 2.142 55 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 55 N C 1.914 177.473 175.510 0.082 0.000 1.023 55 N CA 1.895 54.983 53.050 0.063 0.000 0.852 55 N CB -0.087 38.397 38.487 -0.005 0.000 0.998 55 N HN 0.486 nan 8.380 nan 0.000 0.424 56 C N 0.051 119.369 119.300 0.031 0.000 2.429 56 C HA -0.012 4.448 4.460 -0.000 0.000 0.277 56 C C 3.103 178.216 174.990 0.204 0.000 1.262 56 C CA 0.599 59.665 59.018 0.080 0.000 1.733 56 C CB -1.125 26.656 27.740 0.069 0.000 2.010 56 C HN 0.469 nan 8.230 nan 0.000 0.483 57 S N 0.482 116.269 115.700 0.145 0.000 2.382 57 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 57 S C 1.853 176.572 174.600 0.198 0.000 1.027 57 S CA 1.770 60.059 58.200 0.147 0.000 0.991 57 S CB -0.403 62.837 63.200 0.066 0.000 0.823 57 S HN 0.866 nan 8.310 nan 0.000 0.469 58 E N -0.907 119.389 120.200 0.160 0.000 2.285 58 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 58 E C 1.160 177.786 176.600 0.043 0.000 0.997 58 E CA 0.833 57.284 56.400 0.084 0.000 0.845 58 E CB -0.320 29.391 29.700 0.019 0.000 0.782 58 E HN 0.581 nan 8.360 nan 0.000 0.491 59 Y N -0.608 119.756 120.300 0.106 0.000 2.517 59 Y HA 0.062 4.612 4.550 -0.000 0.000 0.281 59 Y C 1.709 177.736 175.900 0.212 0.000 1.125 59 Y CA 0.184 58.355 58.100 0.118 0.000 1.283 59 Y CB 0.009 38.539 38.460 0.116 0.000 1.042 59 Y HN 0.055 nan 8.280 nan 0.000 0.547 60 F N 2.004 122.099 119.950 0.242 0.000 2.065 60 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 60 F C -0.799 175.134 175.800 0.222 0.000 1.112 60 F CA 1.195 59.350 58.000 0.258 0.000 1.212 60 F CB -1.547 37.579 39.000 0.210 0.000 0.975 60 F HN -0.015 nan 8.300 nan 0.000 0.476 61 P HA -0.174 nan 4.420 nan 0.000 0.216 61 P C 2.166 179.391 177.300 -0.126 0.000 1.150 61 P CA 1.636 64.684 63.100 -0.087 0.000 0.837 61 P CB -0.163 31.521 31.700 -0.027 0.000 0.786 62 L N -2.128 119.045 121.223 -0.085 0.000 2.012 62 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 62 L C 2.447 179.228 176.870 -0.148 0.000 1.073 62 L CA 1.649 56.413 54.840 -0.127 0.000 0.748 62 L CB -1.188 40.791 42.059 -0.134 0.000 0.891 62 L HN -0.012 nan 8.230 nan 0.000 0.431 63 F N 1.166 120.940 119.950 -0.294 0.000 2.065 63 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 63 F C 2.264 177.872 175.800 -0.320 0.000 1.112 63 F CA 1.636 59.375 58.000 -0.435 0.000 1.212 63 F CB -0.477 38.222 39.000 -0.503 0.000 0.975 63 F HN -0.141 nan 8.300 nan 0.000 0.476 64 L N 0.281 121.128 121.223 -0.627 0.000 1.970 64 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 64 L C 2.925 179.651 176.870 -0.239 0.000 1.071 64 L CA 1.428 55.933 54.840 -0.558 0.000 0.751 64 L CB -1.462 40.346 42.059 -0.419 0.000 0.889 64 L HN 0.321 nan 8.230 nan 0.000 0.432 65 A N -0.036 122.658 122.820 -0.209 0.000 1.884 65 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 65 A C 2.360 179.874 177.584 -0.116 0.000 1.197 65 A CA 2.805 54.761 52.037 -0.135 0.000 0.637 65 A CB -1.192 17.720 19.000 -0.146 0.000 0.827 65 A HN 0.485 nan 8.150 nan 0.000 0.450 66 T N -0.055 114.386 114.554 -0.188 0.000 2.777 66 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 66 T C 1.840 176.434 174.700 -0.177 0.000 1.040 66 T CA 1.349 63.345 62.100 -0.173 0.000 1.141 66 T CB -0.488 68.263 68.868 -0.195 0.000 0.868 66 T HN 0.326 nan 8.240 nan 0.000 0.444 67 L N -0.086 120.945 121.223 -0.319 0.000 1.990 67 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 67 L C 2.093 178.791 176.870 -0.286 0.000 1.072 67 L CA 1.788 56.396 54.840 -0.386 0.000 0.755 67 L CB -0.760 40.867 42.059 -0.720 0.000 0.889 67 L HN 0.334 nan 8.230 nan 0.000 0.432 68 W N -1.162 120.014 121.300 -0.207 0.000 2.378 68 W HA -0.077 4.583 4.660 -0.000 0.000 0.313 68 W C 2.567 179.075 176.519 -0.019 0.000 1.197 68 W CA 1.599 58.883 57.345 -0.101 0.000 1.304 68 W CB -1.053 28.340 29.460 -0.112 0.000 1.148 68 W HN -0.118 nan 8.180 nan 0.000 0.494 69 V N 0.928 120.939 119.914 0.162 0.000 2.282 69 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 69 V C 2.315 178.490 176.094 0.135 0.000 1.057 69 V CA 2.234 64.576 62.300 0.070 0.000 1.032 69 V CB -1.707 30.053 31.823 -0.106 0.000 0.645 69 V HN 0.252 nan 8.190 nan 0.000 0.447 70 A N 0.456 123.318 122.820 0.070 0.000 1.858 70 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 70 A C 2.452 180.150 177.584 0.191 0.000 1.190 70 A CA 1.935 54.041 52.037 0.114 0.000 0.617 70 A CB -1.339 17.671 19.000 0.017 0.000 0.827 70 A HN 0.541 nan 8.150 nan 0.000 0.443 71 G N -0.408 108.439 108.800 0.079 0.000 2.450 71 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 71 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 71 G C 1.453 176.403 174.900 0.085 0.000 1.130 71 G CA 1.203 46.324 45.100 0.036 0.000 0.760 71 G HN 0.496 nan 8.290 nan 0.000 0.557 72 I N -1.313 119.371 120.570 0.190 0.000 2.867 72 I HA 0.172 4.342 4.170 -0.000 0.000 0.265 72 I C 1.495 177.695 176.117 0.138 0.000 1.162 72 I CA 0.364 61.775 61.300 0.185 0.000 1.471 72 I CB 0.154 38.339 38.000 0.309 0.000 1.123 72 I HN 0.033 nan 8.210 nan 0.000 0.440 73 F N -1.154 118.858 119.950 0.104 0.000 2.695 73 F HA 0.139 4.666 4.527 0.000 0.000 0.303 73 F C 1.491 177.415 175.800 0.208 0.000 1.091 73 F CA 0.201 58.279 58.000 0.130 0.000 1.300 73 F CB 0.119 39.194 39.000 0.125 0.000 1.071 73 F HN -0.046 nan 8.300 nan 0.000 0.578 74 F N -1.298 118.770 119.950 0.197 0.000 2.347 74 F HA 0.344 4.871 4.527 0.000 0.000 0.266 74 F C -0.307 175.596 175.800 0.171 0.000 0.884 74 F CA 0.118 58.215 58.000 0.161 0.000 1.123 74 F CB 0.627 39.718 39.000 0.151 0.000 1.098 74 F HN -0.150 nan 8.300 nan 0.000 0.803 75 H N 0.105 119.275 119.070 0.168 0.000 3.143 75 H HA 0.159 4.715 4.556 0.000 0.000 0.303 75 H C 0.328 175.701 175.328 0.074 0.000 1.109 75 H CA -0.204 55.858 56.048 0.023 0.000 1.494 75 H CB 0.831 30.566 29.762 -0.046 0.000 2.132 75 H HN 0.187 nan 8.280 nan 0.000 0.433 76 E N 2.941 123.118 120.200 -0.038 0.000 2.031 76 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 76 E C 1.907 178.588 176.600 0.134 0.000 0.994 76 E CA 1.594 57.991 56.400 -0.006 0.000 0.800 76 E CB -0.150 29.484 29.700 -0.111 0.000 0.752 76 E HN 0.847 nan 8.360 nan 0.000 0.447 77 G N 0.769 109.757 108.800 0.314 0.000 2.446 77 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 77 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 77 G C 1.649 176.665 174.900 0.194 0.000 1.168 77 G CA 1.258 46.520 45.100 0.270 0.000 0.771 77 G HN 0.421 nan 8.290 nan 0.000 0.551 78 A N 1.247 124.204 122.820 0.228 0.000 1.858 78 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 78 A C 2.866 180.514 177.584 0.106 0.000 1.190 78 A CA 2.503 54.587 52.037 0.079 0.000 0.617 78 A CB -0.986 18.076 19.000 0.103 0.000 0.827 78 A HN 0.867 nan 8.150 nan 0.000 0.443 79 A N -0.081 122.823 122.820 0.140 0.000 1.865 79 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 79 A C 2.555 180.146 177.584 0.011 0.000 1.191 79 A CA 2.524 54.592 52.037 0.051 0.000 0.623 79 A CB -1.226 17.783 19.000 0.016 0.000 0.826 79 A HN 1.197 nan 8.150 nan 0.000 0.444 80 A N -0.484 122.337 122.820 0.000 0.000 1.940 80 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 80 A C 2.214 179.828 177.584 0.049 0.000 1.176 80 A CA 1.608 53.641 52.037 -0.007 0.000 0.631 80 A CB -0.615 18.372 19.000 -0.021 0.000 0.814 80 A HN 0.498 nan 8.150 nan 0.000 0.446 81 L N -1.070 120.186 121.223 0.055 0.000 2.017 81 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 81 L C 2.825 179.750 176.870 0.091 0.000 1.073 81 L CA 1.541 56.418 54.840 0.061 0.000 0.745 81 L CB -0.695 41.390 42.059 0.044 0.000 0.894 81 L HN 0.524 nan 8.230 nan 0.000 0.432 82 C N -0.019 119.337 119.300 0.093 0.000 2.393 82 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 82 C C 2.898 178.015 174.990 0.212 0.000 1.215 82 C CA 1.039 60.135 59.018 0.129 0.000 1.743 82 C CB -1.533 26.263 27.740 0.093 0.000 2.044 82 C HN 0.740 nan 8.230 nan 0.000 0.464 83 G N -0.036 108.896 108.800 0.219 0.000 2.476 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 83 G C 1.570 176.703 174.900 0.388 0.000 1.164 83 G CA 0.937 46.294 45.100 0.429 0.000 0.768 83 G HN 0.542 nan 8.290 nan 0.000 0.560 84 L N 0.013 121.380 121.223 0.239 0.000 2.012 84 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 84 L C 3.090 180.079 176.870 0.198 0.000 1.073 84 L CA 0.755 55.705 54.840 0.182 0.000 0.748 84 L CB -0.414 41.707 42.059 0.104 0.000 0.891 84 L HN 0.133 nan 8.230 nan 0.000 0.431 85 V N -0.940 119.089 119.914 0.192 0.000 2.255 85 V HA -0.380 3.740 4.120 -0.000 0.000 0.247 85 V C 2.151 178.396 176.094 0.252 0.000 1.051 85 V CA 2.245 64.672 62.300 0.212 0.000 1.018 85 V CB -0.795 31.132 31.823 0.174 0.000 0.641 85 V HN 0.448 nan 8.190 nan 0.000 0.445 86 Y N 0.364 120.742 120.300 0.130 0.000 2.070 86 Y HA -0.275 4.275 4.550 -0.000 0.000 0.280 86 Y C 2.350 178.248 175.900 -0.004 0.000 1.148 86 Y CA 1.928 60.068 58.100 0.065 0.000 1.125 86 Y CB -0.337 38.177 38.460 0.090 0.000 0.975 86 Y HN 0.103 nan 8.280 nan 0.000 0.492 87 L N -0.943 120.377 121.223 0.161 0.000 2.043 87 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 87 L C 2.433 179.314 176.870 0.019 0.000 1.075 87 L CA 1.850 56.697 54.840 0.012 0.000 0.752 87 L CB -0.783 41.315 42.059 0.064 0.000 0.891 87 L HN 0.377 nan 8.230 nan 0.000 0.432 88 F N 0.692 120.621 119.950 -0.035 0.000 2.102 88 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 88 F C 2.442 178.221 175.800 -0.034 0.000 1.105 88 F CA 1.304 59.291 58.000 -0.021 0.000 1.239 88 F CB -0.466 38.535 39.000 0.001 0.000 0.991 88 F HN 0.004 nan 8.300 nan 0.000 0.474 89 A N 0.865 123.603 122.820 -0.138 0.000 1.908 89 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 89 A C 2.358 179.765 177.584 -0.294 0.000 1.181 89 A CA 1.625 53.507 52.037 -0.259 0.000 0.627 89 A CB -0.689 18.220 19.000 -0.151 0.000 0.818 89 A HN 0.356 nan 8.150 nan 0.000 0.445 90 R N -1.006 119.287 120.500 -0.346 0.000 2.081 90 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 90 R C 2.116 178.465 176.300 0.082 0.000 1.131 90 R CA 1.451 57.411 56.100 -0.233 0.000 0.960 90 R CB -1.190 28.919 30.300 -0.318 0.000 0.856 90 R HN 0.578 nan 8.270 nan 0.000 0.436 91 L N 1.423 122.707 121.223 0.103 0.000 2.042 91 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 91 L C 2.270 179.201 176.870 0.101 0.000 1.076 91 L CA 1.798 56.783 54.840 0.241 0.000 0.749 91 L CB -0.276 41.816 42.059 0.055 0.000 0.893 91 L HN -0.003 nan 8.230 nan 0.000 0.432 92 R N -1.757 118.653 120.500 -0.151 0.000 2.092 92 R HA -0.207 4.133 4.340 -0.000 0.000 0.231 92 R C 2.289 178.547 176.300 -0.070 0.000 1.119 92 R CA 1.713 57.714 56.100 -0.164 0.000 0.970 92 R CB -0.819 29.285 30.300 -0.327 0.000 0.864 92 R HN 0.517 nan 8.270 nan 0.000 0.440 93 Y N 0.763 120.955 120.300 -0.180 0.000 2.128 93 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 93 Y C 2.069 177.883 175.900 -0.144 0.000 1.154 93 Y CA 1.649 59.628 58.100 -0.202 0.000 1.149 93 Y CB -0.472 37.817 38.460 -0.285 0.000 0.976 93 Y HN -0.009 nan 8.280 nan 0.000 0.505 94 F N 1.166 121.004 119.950 -0.187 0.000 2.126 94 F HA -0.239 4.288 4.527 0.000 0.000 0.299 94 F C 2.248 177.909 175.800 -0.233 0.000 1.096 94 F CA 2.232 60.026 58.000 -0.342 0.000 1.255 94 F CB -0.421 38.215 39.000 -0.607 0.000 0.997 94 F HN 0.173 nan 8.300 nan 0.000 0.479 95 Q N -0.391 119.405 119.800 -0.007 0.000 2.096 95 Q HA -0.012 4.328 4.340 -0.000 0.000 0.197 95 Q C 2.567 178.468 176.000 -0.165 0.000 0.964 95 Q CA 1.118 56.892 55.803 -0.049 0.000 0.838 95 Q CB -0.731 28.056 28.738 0.082 0.000 0.906 95 Q HN 0.554 nan 8.270 nan 0.000 0.444 96 G N 0.252 108.948 108.800 -0.173 0.000 2.459 96 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 96 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 96 G C 1.159 175.930 174.900 -0.215 0.000 1.183 96 G CA 0.793 45.788 45.100 -0.175 0.000 0.776 96 G HN 0.300 nan 8.290 nan 0.000 0.552 97 Y N 2.167 122.145 120.300 -0.536 0.000 2.207 97 Y HA -0.066 4.484 4.550 -0.000 0.000 0.287 97 Y C 2.945 178.559 175.900 -0.477 0.000 1.156 97 Y CA 0.859 58.611 58.100 -0.580 0.000 1.182 97 Y CB -0.624 37.304 38.460 -0.887 0.000 0.979 97 Y HN 0.257 nan 8.280 nan 0.000 0.521 98 A N -0.064 122.458 122.820 -0.497 0.000 1.972 98 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 98 A C 2.389 179.771 177.584 -0.336 0.000 1.169 98 A CA 1.534 53.264 52.037 -0.511 0.000 0.635 98 A CB -0.489 18.197 19.000 -0.523 0.000 0.810 98 A HN 0.471 nan 8.150 nan 0.000 0.446 99 R N -0.023 120.331 120.500 -0.244 0.000 2.065 99 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 99 R C 0.665 176.858 176.300 -0.179 0.000 1.161 99 R CA 1.379 57.380 56.100 -0.164 0.000 0.923 99 R CB -0.237 29.996 30.300 -0.111 0.000 0.822 99 R HN 0.600 nan 8.270 nan 0.000 0.437 100 S N -1.745 113.856 115.700 -0.166 0.000 2.548 100 S HA 0.495 4.965 4.470 -0.000 0.000 0.286 100 S C 0.157 174.680 174.600 -0.128 0.000 1.098 100 S CA -0.500 57.612 58.200 -0.147 0.000 0.930 100 S CB 2.160 65.307 63.200 -0.089 0.000 1.070 100 S HN 0.300 nan 8.310 nan 0.000 0.480 101 A N 0.803 123.554 122.820 -0.116 0.000 2.259 101 A HA -0.047 4.273 4.320 -0.000 0.000 0.212 101 A C 1.926 179.536 177.584 0.044 0.000 1.178 101 A CA 1.776 53.830 52.037 0.028 0.000 0.734 101 A CB -0.757 18.256 19.000 0.022 0.000 0.774 101 A HN 0.877 nan 8.150 nan 0.000 0.481 102 Q N -0.317 119.475 119.800 -0.012 0.000 2.226 102 Q HA 0.171 4.511 4.340 -0.000 0.000 0.199 102 Q C 1.485 177.464 176.000 -0.034 0.000 0.945 102 Q CA 1.022 56.817 55.803 -0.013 0.000 0.861 102 Q CB -0.430 28.300 28.738 -0.012 0.000 0.953 102 Q HN 0.542 nan 8.270 nan 0.000 0.490 103 L N 1.247 122.438 121.223 -0.054 0.000 2.622 103 L HA -0.004 4.336 4.340 -0.000 0.000 0.233 103 L C 1.943 178.739 176.870 -0.123 0.000 1.156 103 L CA 0.820 55.616 54.840 -0.073 0.000 0.866 103 L CB -0.229 41.784 42.059 -0.077 0.000 0.980 103 L HN 0.293 nan 8.230 nan 0.000 0.448 104 R N -0.659 119.744 120.500 -0.161 0.000 2.161 104 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 104 R C 1.931 178.101 176.300 -0.217 0.000 1.055 104 R CA 0.458 56.366 56.100 -0.320 0.000 0.996 104 R CB -0.425 29.531 30.300 -0.574 0.000 0.901 104 R HN 0.212 nan 8.270 nan 0.000 0.456 105 L N 1.067 122.173 121.223 -0.195 0.000 1.989 105 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 105 L C 2.785 179.396 176.870 -0.432 0.000 1.071 105 L CA 1.683 56.316 54.840 -0.344 0.000 0.749 105 L CB -0.811 41.184 42.059 -0.107 0.000 0.890 105 L HN 0.435 nan 8.230 nan 0.000 0.431 106 A N 0.571 123.344 122.820 -0.077 0.000 1.859 106 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 106 A C -0.018 177.567 177.584 0.003 0.000 1.198 106 A CA 2.060 54.142 52.037 0.074 0.000 0.629 106 A CB -2.001 17.043 19.000 0.073 0.000 0.830 106 A HN 0.304 nan 8.150 nan 0.000 0.446 107 P HA -0.131 nan 4.420 nan 0.000 0.218 107 P C 1.724 178.966 177.300 -0.098 0.000 1.148 107 P CA 0.946 64.012 63.100 -0.057 0.000 0.822 107 P CB -0.130 31.535 31.700 -0.059 0.000 0.784 108 L N -1.682 119.449 121.223 -0.153 0.000 2.042 108 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 108 L C 2.293 179.017 176.870 -0.242 0.000 1.076 108 L CA 1.794 56.450 54.840 -0.307 0.000 0.749 108 L CB -0.826 40.995 42.059 -0.398 0.000 0.893 108 L HN -0.038 nan 8.230 nan 0.000 0.432 109 Y N -0.502 119.789 120.300 -0.015 0.000 2.181 109 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 109 Y C 2.637 178.556 175.900 0.031 0.000 1.146 109 Y CA 0.634 58.745 58.100 0.018 0.000 1.164 109 Y CB -0.654 37.820 38.460 0.024 0.000 0.982 109 Y HN 0.360 nan 8.280 nan 0.000 0.515 110 A N 0.404 123.313 122.820 0.149 0.000 1.873 110 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 110 A C 2.459 180.089 177.584 0.077 0.000 1.193 110 A CA 2.540 54.640 52.037 0.104 0.000 0.629 110 A CB -1.324 17.715 19.000 0.065 0.000 0.826 110 A HN 0.513 nan 8.150 nan 0.000 0.447 111 S N 0.085 115.764 115.700 -0.036 0.000 2.382 111 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 111 S C 2.105 176.771 174.600 0.109 0.000 1.027 111 S CA 1.537 59.675 58.200 -0.103 0.000 0.991 111 S CB -0.694 62.229 63.200 -0.462 0.000 0.823 111 S HN 1.014 nan 8.310 nan 0.000 0.469 112 A N 2.205 125.083 122.820 0.097 0.000 1.902 112 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 112 A C 2.562 180.361 177.584 0.358 0.000 1.181 112 A CA 2.287 54.457 52.037 0.221 0.000 0.623 112 A CB -1.519 17.651 19.000 0.283 0.000 0.818 112 A HN 0.818 nan 8.150 nan 0.000 0.443 113 R N -0.637 120.040 120.500 0.296 0.000 2.070 113 R HA 0.112 4.452 4.340 -0.000 0.000 0.233 113 R C 2.629 179.083 176.300 0.257 0.000 1.137 113 R CA 2.324 58.590 56.100 0.276 0.000 0.945 113 R CB -1.754 28.657 30.300 0.185 0.000 0.845 113 R HN 0.969 nan 8.270 nan 0.000 0.430 114 A N 0.694 123.652 122.820 0.232 0.000 1.892 114 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 114 A C 2.429 180.148 177.584 0.224 0.000 1.188 114 A CA 1.832 54.011 52.037 0.237 0.000 0.631 114 A CB -0.583 18.595 19.000 0.297 0.000 0.822 114 A HN 0.513 nan 8.150 nan 0.000 0.447 115 L N -1.931 119.439 121.223 0.244 0.000 2.093 115 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 115 L C 2.142 178.996 176.870 -0.028 0.000 1.085 115 L CA 1.593 56.465 54.840 0.052 0.000 0.755 115 L CB -0.725 41.340 42.059 0.011 0.000 0.904 115 L HN 0.609 nan 8.230 nan 0.000 0.435 116 W N -1.550 119.799 121.300 0.082 0.000 2.388 116 W HA -0.173 4.487 4.660 0.000 0.000 0.294 116 W C 2.325 178.849 176.519 0.009 0.000 1.212 116 W CA 0.431 57.801 57.345 0.042 0.000 1.271 116 W CB -0.183 29.304 29.460 0.046 0.000 1.126 116 W HN 0.144 nan 8.180 nan 0.000 0.535 117 L N 0.319 121.686 121.223 0.240 0.000 1.989 117 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 117 L C 2.163 179.052 176.870 0.032 0.000 1.071 117 L CA 1.862 56.769 54.840 0.112 0.000 0.749 117 L CB -1.336 40.778 42.059 0.091 0.000 0.890 117 L HN 0.009 nan 8.230 nan 0.000 0.431 118 L N -1.786 119.452 121.223 0.024 0.000 1.990 118 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 118 L C 2.469 179.310 176.870 -0.049 0.000 1.072 118 L CA 1.517 56.336 54.840 -0.034 0.000 0.755 118 L CB -0.733 41.293 42.059 -0.055 0.000 0.889 118 L HN 0.117 nan 8.230 nan 0.000 0.432 119 V N -0.110 119.787 119.914 -0.028 0.000 2.282 119 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 119 V C 2.716 178.827 176.094 0.029 0.000 1.057 119 V CA 1.996 64.289 62.300 -0.012 0.000 1.032 119 V CB -0.950 30.875 31.823 0.002 0.000 0.645 119 V HN 0.545 nan 8.190 nan 0.000 0.447 120 A N -0.458 122.401 122.820 0.065 0.000 1.883 120 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 120 A C 2.212 179.733 177.584 -0.105 0.000 1.186 120 A CA 1.928 53.973 52.037 0.014 0.000 0.624 120 A CB -0.533 18.479 19.000 0.021 0.000 0.822 120 A HN 0.494 nan 8.150 nan 0.000 0.444 121 L N -0.854 120.245 121.223 -0.207 0.000 1.970 121 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 121 L C 3.166 179.914 176.870 -0.203 0.000 1.071 121 L CA 1.368 55.931 54.840 -0.463 0.000 0.751 121 L CB -0.860 40.880 42.059 -0.532 0.000 0.889 121 L HN 0.456 nan 8.230 nan 0.000 0.432 122 A N 0.049 122.826 122.820 -0.072 0.000 1.948 122 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 122 A C 2.509 180.100 177.584 0.012 0.000 1.177 122 A CA 2.045 54.085 52.037 0.004 0.000 0.636 122 A CB -0.716 18.258 19.000 -0.043 0.000 0.815 122 A HN 0.477 nan 8.150 nan 0.000 0.449 123 A N -0.416 122.400 122.820 -0.007 0.000 1.877 123 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 123 A C 2.205 179.827 177.584 0.063 0.000 1.186 123 A CA 1.521 53.567 52.037 0.015 0.000 0.620 123 A CB -0.619 18.393 19.000 0.019 0.000 0.822 123 A HN 0.472 nan 8.150 nan 0.000 0.443 124 L N -0.663 120.595 121.223 0.058 0.000 1.994 124 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 124 L C 2.901 179.926 176.870 0.259 0.000 1.071 124 L CA 1.254 56.174 54.840 0.135 0.000 0.745 124 L CB -0.934 41.187 42.059 0.103 0.000 0.892 124 L HN 0.492 nan 8.230 nan 0.000 0.431 125 G N -0.126 108.883 108.800 0.349 0.000 2.503 125 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 125 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 125 G C 1.630 176.789 174.900 0.431 0.000 1.131 125 G CA 0.883 46.255 45.100 0.454 0.000 0.756 125 G HN 0.254 nan 8.290 nan 0.000 0.572 126 L N -0.392 121.020 121.223 0.316 0.000 2.109 126 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 126 L C 2.880 179.994 176.870 0.407 0.000 1.086 126 L CA 0.257 55.298 54.840 0.335 0.000 0.760 126 L CB -0.203 41.905 42.059 0.081 0.000 0.910 126 L HN 0.201 nan 8.230 nan 0.000 0.437 127 L N -0.640 120.744 121.223 0.268 0.000 2.056 127 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 127 L C 2.874 179.901 176.870 0.263 0.000 1.078 127 L CA 1.095 56.078 54.840 0.239 0.000 0.749 127 L CB -0.703 41.447 42.059 0.152 0.000 0.901 127 L HN 0.237 nan 8.230 nan 0.000 0.433 128 A N -0.388 122.584 122.820 0.254 0.000 1.917 128 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 128 A C 2.086 179.793 177.584 0.204 0.000 1.182 128 A CA 2.323 54.485 52.037 0.208 0.000 0.633 128 A CB -0.931 18.195 19.000 0.209 0.000 0.819 128 A HN 0.598 nan 8.150 nan 0.000 0.448 129 H N -2.754 116.434 119.070 0.198 0.000 2.333 129 H HA 0.011 4.567 4.556 -0.000 0.000 0.302 129 H C 1.640 176.976 175.328 0.014 0.000 1.075 129 H CA 1.955 58.066 56.048 0.106 0.000 1.348 129 H CB -0.109 29.769 29.762 0.194 0.000 1.393 129 H HN 0.446 nan 8.280 nan 0.000 0.509 130 F N -0.859 119.263 119.950 0.285 0.000 2.274 130 F HA 0.008 4.535 4.527 0.000 0.000 0.288 130 F C 2.156 178.010 175.800 0.091 0.000 1.069 130 F CA 0.300 58.422 58.000 0.204 0.000 1.343 130 F CB -0.436 38.681 39.000 0.195 0.000 1.089 130 F HN 0.157 nan 8.300 nan 0.000 0.517 131 L N 1.835 123.228 121.223 0.283 0.000 2.013 131 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 131 L C -0.670 176.262 176.870 0.103 0.000 1.073 131 L CA 2.245 57.186 54.840 0.168 0.000 0.753 131 L CB -1.958 40.182 42.059 0.136 0.000 0.890 131 L HN -0.076 nan 8.230 nan 0.000 0.432 132 P HA -0.279 nan 4.420 nan 0.000 0.216 132 P C 1.515 178.832 177.300 0.027 0.000 1.167 132 P CA 2.585 65.704 63.100 0.032 0.000 0.914 132 P CB -0.333 31.367 31.700 -0.001 0.000 0.793 133 A N -0.085 122.747 122.820 0.021 0.000 1.978 133 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 133 A C 2.454 180.066 177.584 0.047 0.000 1.170 133 A CA 2.380 54.429 52.037 0.020 0.000 0.636 133 A CB -1.457 17.545 19.000 0.003 0.000 0.810 133 A HN 0.268 nan 8.150 nan 0.000 0.448 134 A N -0.661 122.205 122.820 0.077 0.000 1.854 134 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 134 A C 1.978 179.593 177.584 0.051 0.000 1.192 134 A CA 1.565 53.647 52.037 0.075 0.000 0.611 134 A CB -0.617 18.441 19.000 0.097 0.000 0.832 134 A HN 0.386 nan 8.150 nan 0.000 0.442 135 L N 0.084 121.336 121.223 0.048 0.000 2.079 135 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 135 L C 2.563 179.449 176.870 0.026 0.000 1.081 135 L CA 2.094 56.955 54.840 0.035 0.000 0.752 135 L CB -0.857 41.222 42.059 0.035 0.000 0.896 135 L HN 0.533 nan 8.230 nan 0.000 0.433 136 R N -0.420 120.094 120.500 0.024 0.000 2.080 136 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 136 R C 2.126 178.436 176.300 0.017 0.000 1.137 136 R CA 1.707 57.816 56.100 0.016 0.000 0.943 136 R CB -0.280 30.026 30.300 0.011 0.000 0.846 136 R HN 0.333 nan 8.270 nan 0.000 0.431 137 A N 0.578 123.411 122.820 0.022 0.000 1.969 137 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 137 A C 2.323 179.920 177.584 0.020 0.000 1.169 137 A CA 1.501 53.551 52.037 0.022 0.000 0.635 137 A CB -0.567 18.450 19.000 0.028 0.000 0.810 137 A HN 0.581 nan 8.150 nan 0.000 0.445 138 A N -0.293 122.541 122.820 0.023 0.000 1.873 138 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 138 A C 2.146 179.739 177.584 0.016 0.000 1.186 138 A CA 1.437 53.486 52.037 0.020 0.000 0.616 138 A CB -0.582 18.432 19.000 0.022 0.000 0.823 138 A HN 0.441 nan 8.150 nan 0.000 0.442 139 L N -0.535 120.697 121.223 0.015 0.000 2.083 139 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 139 L C 2.519 179.395 176.870 0.010 0.000 1.083 139 L CA 0.940 55.787 54.840 0.012 0.000 0.752 139 L CB -0.373 41.693 42.059 0.011 0.000 0.899 139 L HN 0.385 nan 8.230 nan 0.000 0.433 140 L N -0.902 120.327 121.223 0.011 0.000 2.079 140 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 140 L C 2.571 179.447 176.870 0.009 0.000 1.081 140 L CA 1.407 56.252 54.840 0.009 0.000 0.752 140 L CB -1.083 40.981 42.059 0.009 0.000 0.896 140 L HN 0.347 nan 8.230 nan 0.000 0.433 141 G N -0.516 108.290 108.800 0.010 0.000 2.408 141 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 141 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 141 G C 1.924 176.829 174.900 0.008 0.000 1.150 141 G CA 0.933 46.039 45.100 0.010 0.000 0.776 141 G HN 0.395 nan 8.290 nan 0.000 0.542 142 R N 0.358 120.863 120.500 0.009 0.000 2.235 142 R HA 0.405 4.745 4.340 -0.000 0.000 0.213 142 R C 2.312 178.616 176.300 0.007 0.000 1.059 142 R CA 1.070 57.175 56.100 0.008 0.000 0.997 142 R CB -0.832 29.473 30.300 0.008 0.000 0.884 142 R HN 0.459 nan 8.270 nan 0.000 0.462 143 L N -0.532 120.695 121.223 0.006 0.000 2.307 143 L HA 0.027 4.367 4.340 -0.000 0.000 0.211 143 L C 3.370 180.243 176.870 0.005 0.000 1.099 143 L CA 0.945 55.788 54.840 0.005 0.000 0.816 143 L CB -0.347 41.715 42.059 0.005 0.000 0.952 143 L HN 0.517 nan 8.230 nan 0.000 0.455 144 R N 0.344 120.847 120.500 0.005 0.000 2.120 144 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 144 R C 2.119 178.421 176.300 0.004 0.000 1.123 144 R CA 2.016 58.119 56.100 0.005 0.000 0.975 144 R CB -2.098 28.206 30.300 0.005 0.000 0.866 144 R HN 0.527 nan 8.270 nan 0.000 0.446 145 T N 0.432 114.989 114.554 0.005 0.000 2.737 145 T HA 0.092 4.442 4.350 -0.000 0.000 0.265 145 T C 2.037 176.739 174.700 0.004 0.000 1.038 145 T CA 1.542 63.645 62.100 0.004 0.000 1.144 145 T CB -0.211 68.660 68.868 0.005 0.000 0.866 145 T HN 0.259 nan 8.240 nan 0.000 0.434 146 L N -0.156 121.069 121.223 0.004 0.000 2.131 146 L HA 0.265 4.605 4.340 -0.000 0.000 0.210 146 L C 0.671 177.543 176.870 0.003 0.000 1.092 146 L CA 1.001 55.843 54.840 0.003 0.000 0.759 146 L CB -0.251 41.810 42.059 0.004 0.000 0.903 146 L HN 0.429 nan 8.230 nan 0.000 0.435 147 L N 0.000 121.225 121.223 0.003 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.842 54.840 0.003 0.000 0.813 147 L CB 0.000 42.061 42.059 0.003 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502