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 2oz6_1_A DATA FIRST_RESID 8 DATA SEQUENCE MKLKHLDKLL AHCHRRRYTA KSTIIYAGDR CETLFFIIKG SVTILIEDDD DATA SEQUENCE GREMIIGYLN SGDFFGELGL FEXXXXXQER SAWVRAKVEC EVAEISYAKF DATA SEQUENCE RELSQQDSEI LYTLGSQMAD RLRKTTRKVG DLAFLDVTGR VARTLLDLCQ DATA SEQUENCE QPDAMTHPDG MQIKITRQEI GRIVGCSREM VGRVLKSLEE QGLVHVKGKT DATA SEQUENCE MVVFGT 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.478 176.300 0.297 0.000 1.140 8 M CA 0.000 55.435 55.300 0.225 0.000 0.988 8 M CB 0.000 32.745 32.600 0.243 0.000 1.302 9 K N 2.559 123.284 120.400 0.542 0.000 2.166 9 K HA 0.407 4.726 4.320 -0.002 0.000 0.245 9 K C 0.360 177.008 176.600 0.080 0.000 0.967 9 K CA -0.696 55.720 56.287 0.216 0.000 0.863 9 K CB 1.420 33.947 32.500 0.044 0.000 1.107 9 K HN 0.757 nan 8.250 nan 0.000 0.436 10 L N 2.591 123.824 121.223 0.016 0.000 2.129 10 L HA -0.241 4.097 4.340 -0.002 0.000 0.212 10 L C 2.046 178.883 176.870 -0.055 0.000 1.087 10 L CA 2.027 56.867 54.840 -0.000 0.000 0.757 10 L CB -0.483 41.575 42.059 -0.002 0.000 0.896 10 L HN 0.712 nan 8.230 nan 0.000 0.434 11 K N -2.447 117.853 120.400 -0.166 0.000 2.211 11 K HA -0.173 4.146 4.320 -0.002 0.000 0.203 11 K C 1.786 178.266 176.600 -0.200 0.000 1.050 11 K CA 1.821 57.979 56.287 -0.216 0.000 0.945 11 K CB -0.661 31.654 32.500 -0.307 0.000 0.732 11 K HN 0.459 nan 8.250 nan 0.000 0.451 12 H N 0.362 119.438 119.070 0.009 0.000 2.403 12 H HA -0.001 4.553 4.556 -0.002 0.000 0.298 12 H C 1.998 177.316 175.328 -0.017 0.000 1.059 12 H CA 0.910 56.961 56.048 0.004 0.000 1.363 12 H CB 0.096 29.872 29.762 0.024 0.000 1.410 12 H HN 0.072 nan 8.280 nan 0.000 0.528 13 L N 1.206 122.467 121.223 0.063 0.000 2.017 13 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 13 L C 1.857 178.704 176.870 -0.039 0.000 1.073 13 L CA 2.001 56.806 54.840 -0.059 0.000 0.745 13 L CB -0.578 41.463 42.059 -0.031 0.000 0.894 13 L HN 0.182 nan 8.230 nan 0.000 0.432 14 D N -0.653 119.742 120.400 -0.008 0.000 2.133 14 D HA -0.260 4.379 4.640 -0.002 0.000 0.192 14 D C 2.063 178.378 176.300 0.025 0.000 1.001 14 D CA 1.889 55.889 54.000 -0.000 0.000 0.844 14 D CB 0.011 40.805 40.800 -0.010 0.000 0.944 14 D HN 0.401 nan 8.370 nan 0.000 0.447 15 K N -0.333 120.102 120.400 0.059 0.000 2.001 15 K HA -0.086 4.232 4.320 -0.002 0.000 0.208 15 K C 2.432 179.163 176.600 0.218 0.000 1.048 15 K CA 0.965 57.343 56.287 0.152 0.000 0.932 15 K CB -0.306 32.271 32.500 0.129 0.000 0.715 15 K HN 0.244 nan 8.250 nan 0.000 0.437 16 L N 1.173 122.464 121.223 0.113 0.000 2.043 16 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 16 L C 2.323 179.242 176.870 0.080 0.000 1.075 16 L CA 1.239 56.140 54.840 0.101 0.000 0.752 16 L CB -0.538 41.518 42.059 -0.004 0.000 0.891 16 L HN 0.184 nan 8.230 nan 0.000 0.432 17 L N -0.618 120.616 121.223 0.019 0.000 2.362 17 L HA -0.096 4.243 4.340 -0.002 0.000 0.219 17 L C 2.475 179.342 176.870 -0.006 0.000 1.134 17 L CA 0.595 55.446 54.840 0.018 0.000 0.807 17 L CB -0.593 41.473 42.059 0.011 0.000 0.927 17 L HN 0.238 nan 8.230 nan 0.000 0.447 18 A N -1.429 121.369 122.820 -0.037 0.000 2.218 18 A HA -0.010 4.309 4.320 -0.002 0.000 0.209 18 A C 0.507 177.808 177.584 -0.473 0.000 1.168 18 A CA 0.345 52.248 52.037 -0.225 0.000 0.804 18 A CB -0.400 18.439 19.000 -0.268 0.000 0.834 18 A HN 0.475 nan 8.150 nan 0.000 0.482 19 H N -1.013 118.069 119.070 0.021 0.000 2.624 19 H HA 0.396 4.951 4.556 -0.002 0.000 0.233 19 H C -0.218 175.129 175.328 0.032 0.000 1.376 19 H CA -0.263 55.798 56.048 0.023 0.000 1.137 19 H CB 0.375 30.149 29.762 0.019 0.000 1.867 19 H HN 0.550 nan 8.280 nan 0.000 0.547 20 C N -1.594 117.760 119.300 0.089 0.000 3.340 20 C HA 0.521 4.979 4.460 -0.002 0.000 0.333 20 C C -0.852 174.208 174.990 0.117 0.000 1.464 20 C CA -0.962 58.110 59.018 0.089 0.000 1.337 20 C CB 1.917 29.705 27.740 0.079 0.000 1.740 20 C HN 0.693 nan 8.230 nan 0.000 0.450 21 H N 1.326 120.397 119.070 0.001 0.000 2.685 21 H HA 0.457 5.012 4.556 -0.002 0.000 0.307 21 H C -0.223 175.130 175.328 0.041 0.000 1.017 21 H CA -0.402 55.651 56.048 0.009 0.000 1.237 21 H CB 0.656 30.415 29.762 -0.004 0.000 1.409 21 H HN 0.595 nan 8.280 nan 0.000 0.488 22 R N 3.766 124.182 120.500 -0.141 0.000 2.641 22 R HA 0.349 4.688 4.340 -0.002 0.000 0.269 22 R C -0.108 175.985 176.300 -0.346 0.000 1.074 22 R CA -0.272 55.737 56.100 -0.151 0.000 1.133 22 R CB 0.841 31.117 30.300 -0.040 0.000 1.029 22 R HN 0.665 nan 8.270 nan 0.000 0.488 23 R N 1.214 121.619 120.500 -0.157 0.000 2.561 23 R HA 0.227 4.565 4.340 -0.002 0.000 0.266 23 R C -0.967 175.283 176.300 -0.083 0.000 1.091 23 R CA -0.803 55.185 56.100 -0.187 0.000 0.927 23 R CB 2.652 32.857 30.300 -0.158 0.000 1.240 23 R HN 0.517 nan 8.270 nan 0.000 0.449 24 R N 2.743 123.134 120.500 -0.182 0.000 2.460 24 R HA 0.402 4.741 4.340 -0.002 0.000 0.303 24 R C -1.311 174.851 176.300 -0.230 0.000 0.968 24 R CA -0.337 55.714 56.100 -0.082 0.000 0.889 24 R CB 0.933 31.202 30.300 -0.052 0.000 1.123 24 R HN 0.541 nan 8.270 nan 0.000 0.455 25 Y N 1.223 121.536 120.300 0.022 0.000 2.409 25 Y HA 0.216 4.765 4.550 -0.003 0.000 0.343 25 Y C 0.362 176.263 175.900 0.002 0.000 0.973 25 Y CA -0.513 57.596 58.100 0.016 0.000 1.064 25 Y CB 2.404 40.870 38.460 0.011 0.000 1.207 25 Y HN 0.610 nan 8.280 nan 0.000 0.452 26 T N -0.224 114.412 114.554 0.138 0.000 2.913 26 T HA 0.683 5.032 4.350 -0.002 0.000 0.287 26 T C 0.401 175.143 174.700 0.070 0.000 1.008 26 T CA -0.912 61.232 62.100 0.074 0.000 1.067 26 T CB 1.194 70.088 68.868 0.043 0.000 0.996 26 T HN 0.865 nan 8.240 nan 0.000 0.513 27 A N 2.057 124.896 122.820 0.032 0.000 2.587 27 A HA 0.248 4.567 4.320 -0.002 0.000 0.233 27 A C 1.190 178.777 177.584 0.004 0.000 1.049 27 A CA 0.419 52.460 52.037 0.007 0.000 0.754 27 A CB -0.780 18.214 19.000 -0.009 0.000 0.977 27 A HN 1.073 nan 8.150 nan 0.000 0.509 28 K N -0.278 120.112 120.400 -0.017 0.000 3.587 28 K HA -0.137 4.182 4.320 -0.002 0.000 0.294 28 K C 0.376 176.962 176.600 -0.023 0.000 1.279 28 K CA 1.210 57.480 56.287 -0.028 0.000 1.004 28 K CB -1.828 30.660 32.500 -0.021 0.000 1.276 28 K HN 0.685 nan 8.250 nan 0.000 0.459 29 S N 1.379 117.087 115.700 0.014 0.000 2.572 29 S HA 0.151 4.620 4.470 -0.002 0.000 0.279 29 S C 0.308 174.879 174.600 -0.049 0.000 1.341 29 S CA -0.172 58.060 58.200 0.053 0.000 1.043 29 S CB 1.242 64.560 63.200 0.196 0.000 0.887 29 S HN 0.126 nan 8.310 nan 0.000 0.516 30 T N 3.106 117.616 114.554 -0.073 0.000 2.794 30 T HA 0.304 4.653 4.350 -0.002 0.000 0.296 30 T C 1.329 175.829 174.700 -0.335 0.000 0.949 30 T CA -0.289 61.644 62.100 -0.277 0.000 1.101 30 T CB 0.274 68.840 68.868 -0.503 0.000 0.905 30 T HN 0.452 nan 8.240 nan 0.000 0.516 31 I N 2.396 122.668 120.570 -0.497 0.000 2.927 31 I HA 0.289 4.458 4.170 -0.002 0.000 0.268 31 I C 0.503 176.394 176.117 -0.376 0.000 1.153 31 I CA 0.687 61.614 61.300 -0.622 0.000 1.459 31 I CB 0.312 37.773 38.000 -0.898 0.000 1.149 31 I HN 0.434 nan 8.210 nan 0.000 0.443 32 I N -0.413 119.922 120.570 -0.392 0.000 2.582 32 I HA 0.263 4.432 4.170 -0.002 0.000 0.292 32 I C -1.435 174.476 176.117 -0.343 0.000 1.066 32 I CA -0.698 60.462 61.300 -0.232 0.000 1.053 32 I CB 2.347 40.250 38.000 -0.161 0.000 1.241 32 I HN -0.137 nan 8.210 nan 0.000 0.421 33 Y N 4.028 124.262 120.300 -0.110 0.000 2.328 33 Y HA 0.557 5.106 4.550 -0.002 0.000 0.337 33 Y C 0.742 176.275 175.900 -0.612 0.000 1.008 33 Y CA -0.706 57.236 58.100 -0.263 0.000 1.129 33 Y CB 1.570 40.029 38.460 -0.002 0.000 1.185 33 Y HN 0.593 nan 8.280 nan 0.000 0.476 34 A N 2.272 124.281 122.820 -1.352 0.000 2.540 34 A HA 0.403 4.722 4.320 -0.002 0.000 0.239 34 A C 1.413 178.681 177.584 -0.526 0.000 1.061 34 A CA 1.054 52.440 52.037 -1.085 0.000 0.758 34 A CB -0.813 17.079 19.000 -1.848 0.000 0.991 34 A HN 1.475 nan 8.150 nan 0.000 0.502 35 G N 2.033 110.663 108.800 -0.284 0.000 2.308 35 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.221 35 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.221 35 G C 0.096 174.957 174.900 -0.065 0.000 1.032 35 G CA 0.293 45.311 45.100 -0.137 0.000 0.623 35 G HN 0.830 nan 8.290 nan 0.000 0.506 36 D N 0.879 121.251 120.400 -0.048 0.000 2.419 36 D HA 0.441 5.080 4.640 -0.002 0.000 0.236 36 D C 0.995 177.303 176.300 0.014 0.000 1.165 36 D CA -0.002 54.001 54.000 0.005 0.000 0.882 36 D CB 0.470 41.305 40.800 0.059 0.000 1.201 36 D HN 0.388 nan 8.370 nan 0.000 0.443 37 R N 0.550 121.064 120.500 0.024 0.000 2.491 37 R HA 0.191 4.530 4.340 -0.002 0.000 0.283 37 R C -0.787 175.540 176.300 0.046 0.000 1.072 37 R CA -0.200 55.920 56.100 0.033 0.000 1.048 37 R CB 0.231 30.547 30.300 0.027 0.000 0.983 37 R HN 0.388 nan 8.270 nan 0.000 0.450 38 C N 3.651 122.999 119.300 0.080 0.000 2.514 38 C HA 0.223 4.682 4.460 -0.002 0.000 0.392 38 C C 1.317 176.321 174.990 0.023 0.000 1.294 38 C CA -0.252 58.829 59.018 0.104 0.000 1.957 38 C CB 0.523 28.439 27.740 0.294 0.000 2.541 38 C HN 0.924 nan 8.230 nan 0.000 0.569 39 E N -0.318 119.708 120.200 -0.291 0.000 2.617 39 E HA 0.086 4.435 4.350 -0.002 0.000 0.208 39 E C 0.543 176.606 176.600 -0.894 0.000 0.888 39 E CA 0.275 56.445 56.400 -0.384 0.000 1.485 39 E CB 0.704 30.305 29.700 -0.166 0.000 1.482 39 E HN 0.909 nan 8.360 nan 0.000 0.813 40 T N -1.429 112.509 114.554 -1.027 0.000 2.812 40 T HA 0.682 5.030 4.350 -0.002 0.000 0.294 40 T C -1.134 173.081 174.700 -0.808 0.000 1.159 40 T CA -0.963 60.566 62.100 -0.951 0.000 1.008 40 T CB 1.410 69.914 68.868 -0.607 0.000 1.289 40 T HN 0.074 nan 8.240 nan 0.000 0.514 41 L N -1.536 119.347 121.223 -0.567 0.000 2.350 41 L HA 0.949 5.288 4.340 -0.002 0.000 0.260 41 L C -1.371 175.221 176.870 -0.462 0.000 1.015 41 L CA -1.425 53.245 54.840 -0.284 0.000 0.821 41 L CB 0.725 42.688 42.059 -0.161 0.000 1.370 41 L HN 0.774 nan 8.230 nan 0.000 0.416 42 F N 0.730 120.437 119.950 -0.405 0.000 2.556 42 F HA 0.716 5.241 4.527 -0.002 0.000 0.327 42 F C -0.738 174.910 175.800 -0.253 0.000 1.059 42 F CA -0.495 57.198 58.000 -0.512 0.000 0.953 42 F CB 2.124 40.356 39.000 -1.280 0.000 1.227 42 F HN 0.520 nan 8.300 nan 0.000 0.478 43 F N 2.794 122.701 119.950 -0.072 0.000 2.536 43 F HA 0.569 5.094 4.527 -0.002 0.000 0.322 43 F C -0.903 174.860 175.800 -0.061 0.000 1.144 43 F CA -0.887 57.017 58.000 -0.160 0.000 0.924 43 F CB 0.880 39.784 39.000 -0.161 0.000 1.181 43 F HN 0.263 nan 8.300 nan 0.000 0.438 44 I N 8.372 128.547 120.570 -0.659 0.000 2.406 44 I HA 0.072 4.240 4.170 -0.002 0.000 0.293 44 I C 0.917 176.733 176.117 -0.502 0.000 1.101 44 I CA 0.323 61.402 61.300 -0.368 0.000 1.334 44 I CB 0.609 38.481 38.000 -0.213 0.000 1.421 44 I HN 0.766 nan 8.210 nan 0.000 0.513 45 I N 4.889 125.381 120.570 -0.131 0.000 2.277 45 I HA -0.067 4.102 4.170 -0.002 0.000 0.243 45 I C 1.082 177.186 176.117 -0.021 0.000 1.094 45 I CA 1.168 62.475 61.300 0.011 0.000 1.393 45 I CB -0.024 38.048 38.000 0.121 0.000 1.078 45 I HN 0.528 nan 8.210 nan 0.000 0.417 46 K N 0.162 120.553 120.400 -0.015 0.000 2.543 46 K HA 0.519 4.838 4.320 -0.002 0.000 0.255 46 K C -0.585 176.007 176.600 -0.013 0.000 0.934 46 K CA 0.062 56.341 56.287 -0.014 0.000 0.810 46 K CB 1.823 34.328 32.500 0.008 0.000 1.315 46 K HN 0.229 nan 8.250 nan 0.000 0.433 47 G N 1.045 109.826 108.800 -0.030 0.000 2.409 47 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.421 47 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.421 47 G C -1.372 173.496 174.900 -0.053 0.000 1.259 47 G CA -0.507 44.574 45.100 -0.033 0.000 1.011 47 G HN 0.604 nan 8.290 nan 0.000 0.497 48 S N -1.356 114.307 115.700 -0.062 0.000 2.569 48 S HA 0.852 5.320 4.470 -0.002 0.000 0.280 48 S C -0.087 174.456 174.600 -0.095 0.000 1.111 48 S CA 0.066 58.218 58.200 -0.079 0.000 0.887 48 S CB 1.799 64.934 63.200 -0.107 0.000 1.095 48 S HN 2.021 nan 8.310 nan 0.000 0.476 49 V N -0.007 119.839 119.914 -0.113 0.000 3.001 49 V HA 0.888 5.007 4.120 -0.002 0.000 0.314 49 V C -0.674 175.373 176.094 -0.077 0.000 1.099 49 V CA -0.575 61.608 62.300 -0.195 0.000 0.989 49 V CB 1.788 33.318 31.823 -0.488 0.000 1.040 49 V HN 0.725 nan 8.190 nan 0.000 0.434 50 T N 3.815 118.303 114.554 -0.110 0.000 2.807 50 T HA 0.730 5.079 4.350 -0.002 0.000 0.279 50 T C -0.657 173.938 174.700 -0.174 0.000 0.993 50 T CA -0.051 62.013 62.100 -0.061 0.000 0.970 50 T CB 1.215 70.081 68.868 -0.003 0.000 0.950 50 T HN 0.592 nan 8.240 nan 0.000 0.441 51 I N 4.425 124.881 120.570 -0.190 0.000 2.321 51 I HA 0.381 4.550 4.170 -0.002 0.000 0.291 51 I C -0.527 175.524 176.117 -0.110 0.000 0.998 51 I CA -0.471 60.741 61.300 -0.147 0.000 1.227 51 I CB 0.879 38.801 38.000 -0.130 0.000 1.368 51 I HN 0.310 nan 8.210 nan 0.000 0.466 52 L N 7.094 128.307 121.223 -0.017 0.000 2.354 52 L HA 0.694 5.032 4.340 -0.002 0.000 0.264 52 L C -0.182 176.784 176.870 0.159 0.000 1.008 52 L CA -0.742 54.108 54.840 0.017 0.000 0.819 52 L CB 1.652 43.694 42.059 -0.027 0.000 1.339 52 L HN 0.542 nan 8.230 nan 0.000 0.420 53 I N -0.539 120.099 120.570 0.114 0.000 3.042 53 I HA 0.869 5.038 4.170 -0.002 0.000 0.310 53 I C -0.892 175.294 176.117 0.115 0.000 1.117 53 I CA -0.601 60.821 61.300 0.204 0.000 1.003 53 I CB 2.775 40.837 38.000 0.103 0.000 1.228 53 I HN 0.802 nan 8.210 nan 0.000 0.443 54 E N 0.900 121.195 120.200 0.158 0.000 2.401 54 E HA 0.344 4.693 4.350 -0.002 0.000 0.280 54 E C -2.125 174.516 176.600 0.069 0.000 1.039 54 E CA -0.942 55.477 56.400 0.032 0.000 0.814 54 E CB 1.690 31.314 29.700 -0.127 0.000 1.275 54 E HN 0.705 nan 8.360 nan 0.000 0.448 55 D N 0.599 121.011 120.400 0.019 0.000 2.332 55 D HA 0.115 4.754 4.640 -0.002 0.000 0.252 55 D C 0.245 176.559 176.300 0.024 0.000 1.050 55 D CA -0.505 53.512 54.000 0.029 0.000 0.970 55 D CB 1.391 42.197 40.800 0.010 0.000 1.141 55 D HN 0.555 nan 8.370 nan 0.000 0.485 56 D N -0.724 119.697 120.400 0.034 0.000 2.271 56 D HA -0.206 4.432 4.640 -0.002 0.000 0.207 56 D C 1.063 177.367 176.300 0.007 0.000 0.983 56 D CA 1.034 55.052 54.000 0.031 0.000 0.878 56 D CB 0.068 40.886 40.800 0.030 0.000 0.920 56 D HN 0.344 nan 8.370 nan 0.000 0.479 57 D N -1.430 118.968 120.400 -0.003 0.000 2.264 57 D HA -0.018 4.621 4.640 -0.002 0.000 0.208 57 D C 1.703 177.985 176.300 -0.031 0.000 0.966 57 D CA 1.342 55.333 54.000 -0.015 0.000 0.864 57 D CB -0.064 40.727 40.800 -0.015 0.000 0.933 57 D HN 0.365 nan 8.370 nan 0.000 0.499 58 G N 0.094 108.865 108.800 -0.048 0.000 2.194 58 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.236 58 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.236 58 G C 0.421 175.266 174.900 -0.091 0.000 0.987 58 G CA -0.057 44.995 45.100 -0.080 0.000 0.635 58 G HN 0.338 nan 8.290 nan 0.000 0.520 59 R N 1.644 122.104 120.500 -0.067 0.000 2.449 59 R HA 0.458 4.796 4.340 -0.002 0.000 0.296 59 R C 0.206 176.456 176.300 -0.082 0.000 1.047 59 R CA 0.392 56.453 56.100 -0.065 0.000 1.018 59 R CB 0.334 30.608 30.300 -0.043 0.000 0.962 59 R HN 0.589 nan 8.270 nan 0.000 0.428 60 E N 3.292 123.433 120.200 -0.098 0.000 2.202 60 E HA 0.333 4.682 4.350 -0.002 0.000 0.272 60 E C -0.737 175.813 176.600 -0.083 0.000 0.951 60 E CA -0.774 55.557 56.400 -0.114 0.000 0.813 60 E CB 2.271 31.875 29.700 -0.160 0.000 1.151 60 E HN 0.333 nan 8.360 nan 0.000 0.398 61 M N 3.117 122.675 119.600 -0.071 0.000 2.197 61 M HA 0.388 4.866 4.480 -0.002 0.000 0.301 61 M C -1.642 174.604 176.300 -0.089 0.000 0.987 61 M CA -0.553 54.706 55.300 -0.070 0.000 0.921 61 M CB 1.076 33.645 32.600 -0.051 0.000 1.569 61 M HN 0.554 nan 8.290 nan 0.000 0.431 62 I N 6.123 126.618 120.570 -0.125 0.000 2.363 62 I HA 0.033 4.202 4.170 -0.002 0.000 0.292 62 I C 0.845 176.840 176.117 -0.204 0.000 1.075 62 I CA -0.357 60.826 61.300 -0.195 0.000 1.333 62 I CB 0.820 38.654 38.000 -0.275 0.000 1.415 62 I HN 0.788 nan 8.210 nan 0.000 0.502 63 I N 4.831 125.294 120.570 -0.179 0.000 2.500 63 I HA 0.143 4.312 4.170 -0.002 0.000 0.252 63 I C 1.187 177.188 176.117 -0.194 0.000 1.142 63 I CA 0.756 61.969 61.300 -0.144 0.000 1.451 63 I CB -1.107 36.837 38.000 -0.093 0.000 1.093 63 I HN 0.731 nan 8.210 nan 0.000 0.430 64 G N -1.012 107.608 108.800 -0.301 0.000 2.320 64 G HA2 0.388 4.347 3.960 -0.002 0.000 0.296 64 G HA3 0.388 4.347 3.960 -0.002 0.000 0.296 64 G C -2.108 172.535 174.900 -0.428 0.000 1.306 64 G CA -0.610 44.284 45.100 -0.343 0.000 0.836 64 G HN -0.100 nan 8.290 nan 0.000 0.517 65 Y N -0.782 119.480 120.300 -0.063 0.000 2.462 65 Y HA 0.771 5.321 4.550 -0.001 0.000 0.346 65 Y C 0.253 176.109 175.900 -0.072 0.000 0.976 65 Y CA -0.878 57.173 58.100 -0.082 0.000 1.044 65 Y CB 2.302 40.718 38.460 -0.072 0.000 1.230 65 Y HN 0.446 nan 8.280 nan 0.000 0.455 66 L N 3.345 124.611 121.223 0.072 0.000 2.354 66 L HA 0.600 4.939 4.340 -0.002 0.000 0.269 66 L C -0.506 176.360 176.870 -0.008 0.000 1.005 66 L CA -0.777 54.077 54.840 0.023 0.000 0.819 66 L CB 1.884 43.949 42.059 0.010 0.000 1.311 66 L HN 0.714 nan 8.230 nan 0.000 0.423 67 N N -0.335 118.351 118.700 -0.024 0.000 3.091 67 N HA 0.364 5.102 4.740 -0.002 0.000 0.329 67 N C -0.990 174.458 175.510 -0.105 0.000 1.430 67 N CA -0.776 52.240 53.050 -0.057 0.000 0.755 67 N CB 1.407 39.866 38.487 -0.047 0.000 1.626 67 N HN 0.461 nan 8.380 nan 0.000 0.614 68 S N -0.321 115.310 115.700 -0.115 0.000 2.593 68 S HA 0.258 4.727 4.470 -0.002 0.000 0.300 68 S C 1.321 175.782 174.600 -0.231 0.000 1.267 68 S CA 0.694 58.788 58.200 -0.177 0.000 1.065 68 S CB 0.063 63.203 63.200 -0.100 0.000 0.807 68 S HN 0.917 nan 8.310 nan 0.000 0.499 69 G N 2.141 110.648 108.800 -0.489 0.000 2.175 69 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.244 69 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.244 69 G C -0.358 174.257 174.900 -0.474 0.000 0.982 69 G CA -0.031 44.811 45.100 -0.430 0.000 0.641 69 G HN 0.656 nan 8.290 nan 0.000 0.527 70 D N -0.351 119.758 120.400 -0.485 0.000 2.277 70 D HA 0.679 5.318 4.640 -0.002 0.000 0.250 70 D C -0.132 175.976 176.300 -0.321 0.000 1.032 70 D CA -0.055 53.800 54.000 -0.241 0.000 0.947 70 D CB 0.911 41.690 40.800 -0.035 0.000 1.159 70 D HN 0.003 nan 8.370 nan 0.000 0.460 71 F N 0.853 120.876 119.950 0.121 0.000 2.492 71 F HA 0.502 5.028 4.527 -0.001 0.000 0.327 71 F C 0.094 176.001 175.800 0.179 0.000 1.079 71 F CA -0.911 57.161 58.000 0.119 0.000 0.967 71 F CB 1.065 40.133 39.000 0.114 0.000 1.169 71 F HN 0.162 nan 8.300 nan 0.000 0.472 72 F N -1.181 118.942 119.950 0.288 0.000 2.645 72 F HA 0.735 5.260 4.527 -0.003 0.000 0.310 72 F C 0.216 176.155 175.800 0.233 0.000 1.102 72 F CA -1.706 56.393 58.000 0.165 0.000 0.952 72 F CB 1.608 40.625 39.000 0.028 0.000 1.326 72 F HN 0.694 nan 8.300 nan 0.000 0.456 73 G N 1.322 110.383 108.800 0.434 0.000 2.182 73 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.248 73 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.248 73 G C 0.398 175.455 174.900 0.261 0.000 1.042 73 G CA 0.399 45.713 45.100 0.358 0.000 0.775 73 G HN 1.184 nan 8.290 nan 0.000 0.501 74 E N -0.137 120.175 120.200 0.187 0.000 2.481 74 E HA 0.156 4.505 4.350 -0.002 0.000 0.198 74 E C 2.160 178.798 176.600 0.063 0.000 1.027 74 E CA 0.002 56.440 56.400 0.063 0.000 0.900 74 E CB -0.306 29.384 29.700 -0.016 0.000 0.993 74 E HN 0.529 nan 8.360 nan 0.000 0.482 75 L N 0.546 121.853 121.223 0.141 0.000 2.291 75 L HA 0.105 4.443 4.340 -0.002 0.000 0.214 75 L C 2.130 179.062 176.870 0.103 0.000 1.120 75 L CA 1.190 56.121 54.840 0.151 0.000 0.799 75 L CB -0.230 41.900 42.059 0.117 0.000 0.925 75 L HN 0.215 nan 8.230 nan 0.000 0.446 76 G N -0.597 108.249 108.800 0.076 0.000 3.042 76 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.212 76 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.212 76 G C 1.340 175.970 174.900 -0.450 0.000 1.166 76 G CA -0.215 44.897 45.100 0.021 0.000 0.767 76 G HN 0.130 nan 8.290 nan 0.000 0.546 77 L N 0.056 120.766 121.223 -0.855 0.000 1.973 77 L HA 0.150 4.489 4.340 -0.002 0.000 0.208 77 L C 2.418 178.765 176.870 -0.872 0.000 1.073 77 L CA 1.863 55.815 54.840 -1.479 0.000 0.746 77 L CB -0.787 40.444 42.059 -1.380 0.000 0.891 77 L HN 0.194 nan 8.230 nan 0.000 0.433 78 F N -0.120 119.657 119.950 -0.288 0.000 2.250 78 F HA -0.108 4.418 4.527 -0.003 0.000 0.301 78 F C 1.734 177.457 175.800 -0.128 0.000 1.077 78 F CA 0.474 58.377 58.000 -0.161 0.000 1.348 78 F CB -0.826 38.111 39.000 -0.105 0.000 1.040 78 F HN 0.136 nan 8.300 nan 0.000 0.509 86 E N 0.843 121.062 120.200 0.032 0.000 2.266 86 E HA 0.642 4.990 4.350 -0.002 0.000 0.268 86 E C -0.541 176.058 176.600 -0.001 0.000 0.879 86 E CA -1.122 55.288 56.400 0.016 0.000 0.762 86 E CB 1.555 31.250 29.700 -0.008 0.000 1.199 86 E HN 0.209 nan 8.360 nan 0.000 0.422 87 R N 1.573 122.068 120.500 -0.009 0.000 2.584 87 R HA -0.066 4.273 4.340 -0.002 0.000 0.315 87 R C 0.986 177.223 176.300 -0.105 0.000 0.863 87 R CA 0.727 56.802 56.100 -0.041 0.000 1.139 87 R CB -0.257 29.997 30.300 -0.077 0.000 0.880 87 R HN 0.865 nan 8.270 nan 0.000 0.413 88 S N 1.108 116.770 115.700 -0.063 0.000 2.489 88 S HA 0.177 4.646 4.470 -0.002 0.000 0.228 88 S C 0.769 175.304 174.600 -0.108 0.000 0.995 88 S CA 0.345 58.502 58.200 -0.071 0.000 0.934 88 S CB 0.349 63.538 63.200 -0.018 0.000 0.771 88 S HN 0.761 nan 8.310 nan 0.000 0.522 89 A N -0.498 122.231 122.820 -0.151 0.000 2.564 89 A HA 0.550 4.869 4.320 -0.002 0.000 0.291 89 A C -1.641 175.824 177.584 -0.200 0.000 1.102 89 A CA -0.909 51.052 52.037 -0.127 0.000 0.660 89 A CB 0.133 19.120 19.000 -0.022 0.000 1.283 89 A HN 0.375 nan 8.150 nan 0.000 0.430 90 W N 0.910 122.149 121.300 -0.102 0.000 2.315 90 W HA 0.536 5.195 4.660 -0.002 0.000 0.316 90 W C -0.964 175.414 176.519 -0.236 0.000 1.211 90 W CA -0.126 57.120 57.345 -0.166 0.000 1.201 90 W CB 1.789 31.153 29.460 -0.159 0.000 1.184 90 W HN 0.442 nan 8.180 nan 0.000 0.544 91 V N 5.108 124.951 119.914 -0.119 0.000 2.407 91 V HA 0.431 4.550 4.120 -0.002 0.000 0.291 91 V C 0.068 175.944 176.094 -0.362 0.000 1.018 91 V CA -0.904 61.195 62.300 -0.335 0.000 0.842 91 V CB 1.624 33.093 31.823 -0.590 0.000 0.996 91 V HN 0.452 nan 8.190 nan 0.000 0.426 92 R N 3.309 123.624 120.500 -0.307 0.000 2.740 92 R HA 0.797 5.136 4.340 -0.002 0.000 0.282 92 R C -0.327 175.822 176.300 -0.252 0.000 0.969 92 R CA -0.584 55.359 56.100 -0.261 0.000 0.918 92 R CB 2.051 32.249 30.300 -0.170 0.000 1.175 92 R HN 0.766 nan 8.270 nan 0.000 0.464 93 A N 3.628 126.320 122.820 -0.212 0.000 2.396 93 A HA 0.116 4.435 4.320 -0.002 0.000 0.279 93 A C 0.922 178.455 177.584 -0.084 0.000 1.165 93 A CA -0.118 51.831 52.037 -0.145 0.000 0.824 93 A CB 0.508 19.468 19.000 -0.066 0.000 1.100 93 A HN 0.966 nan 8.150 nan 0.000 0.516 94 K N 2.033 122.387 120.400 -0.076 0.000 2.062 94 K HA 0.007 4.326 4.320 -0.002 0.000 0.205 94 K C 0.683 177.248 176.600 -0.059 0.000 1.051 94 K CA 1.916 58.170 56.287 -0.056 0.000 0.941 94 K CB -0.130 32.326 32.500 -0.073 0.000 0.719 94 K HN 0.802 nan 8.250 nan 0.000 0.440 95 V N -2.303 117.578 119.914 -0.055 0.000 3.119 95 V HA 0.360 4.479 4.120 -0.002 0.000 0.311 95 V C -0.609 175.478 176.094 -0.012 0.000 1.259 95 V CA -1.221 61.056 62.300 -0.039 0.000 1.067 95 V CB 1.383 33.175 31.823 -0.051 0.000 1.123 95 V HN 0.090 nan 8.190 nan 0.000 0.463 96 E N -0.244 119.956 120.200 0.000 0.000 2.465 96 E HA 0.201 4.549 4.350 -0.002 0.000 0.260 96 E C -1.206 175.416 176.600 0.037 0.000 0.980 96 E CA -0.036 56.380 56.400 0.026 0.000 0.927 96 E CB 0.490 30.201 29.700 0.018 0.000 0.934 96 E HN 0.795 nan 8.360 nan 0.000 0.459 97 C N 4.463 123.814 119.300 0.084 0.000 2.345 97 C HA 0.297 4.756 4.460 -0.002 0.000 0.323 97 C C -0.196 174.878 174.990 0.139 0.000 1.276 97 C CA -0.750 58.331 59.018 0.105 0.000 1.543 97 C CB 0.994 28.811 27.740 0.128 0.000 2.211 97 C HN 0.735 nan 8.230 nan 0.000 0.493 98 E N 2.099 122.358 120.200 0.097 0.000 2.109 98 E HA 0.616 4.965 4.350 -0.002 0.000 0.278 98 E C -1.094 175.585 176.600 0.132 0.000 0.954 98 E CA -0.023 56.435 56.400 0.096 0.000 0.779 98 E CB 0.861 30.598 29.700 0.061 0.000 1.093 98 E HN 0.469 nan 8.360 nan 0.000 0.401 99 V N 3.142 123.170 119.914 0.191 0.000 2.680 99 V HA 0.797 4.915 4.120 -0.002 0.000 0.309 99 V C -0.711 175.508 176.094 0.208 0.000 1.052 99 V CA -0.664 61.781 62.300 0.242 0.000 0.908 99 V CB 1.967 34.030 31.823 0.400 0.000 1.001 99 V HN 0.817 nan 8.190 nan 0.000 0.431 100 A N 3.637 126.586 122.820 0.215 0.000 2.267 100 A HA 0.671 4.990 4.320 -0.002 0.000 0.315 100 A C -0.347 177.279 177.584 0.070 0.000 1.297 100 A CA -0.465 51.664 52.037 0.153 0.000 0.865 100 A CB 0.595 19.719 19.000 0.206 0.000 1.165 100 A HN 0.841 nan 8.150 nan 0.000 0.513 101 E N 2.673 122.841 120.200 -0.053 0.000 2.200 101 E HA 0.577 4.926 4.350 -0.002 0.000 0.283 101 E C -1.173 175.309 176.600 -0.197 0.000 1.015 101 E CA -0.260 55.929 56.400 -0.351 0.000 0.819 101 E CB 0.652 30.110 29.700 -0.405 0.000 1.081 101 E HN 0.613 nan 8.360 nan 0.000 0.397 102 I N 3.386 123.802 120.570 -0.256 0.000 2.498 102 I HA 0.169 4.338 4.170 -0.002 0.000 0.290 102 I C -0.008 176.012 176.117 -0.163 0.000 1.032 102 I CA -0.879 60.363 61.300 -0.097 0.000 1.073 102 I CB 2.060 40.085 38.000 0.043 0.000 1.251 102 I HN 0.502 nan 8.210 nan 0.000 0.426 103 S N 4.821 120.467 115.700 -0.090 0.000 2.576 103 S HA 0.200 4.669 4.470 -0.002 0.000 0.276 103 S C 1.002 175.615 174.600 0.021 0.000 1.339 103 S CA -0.068 58.065 58.200 -0.113 0.000 1.039 103 S CB 0.397 63.565 63.200 -0.054 0.000 0.902 103 S HN 0.616 nan 8.310 nan 0.000 0.516 104 Y N 1.775 122.041 120.300 -0.057 0.000 2.165 104 Y HA -0.216 4.332 4.550 -0.002 0.000 0.286 104 Y C 2.845 178.747 175.900 0.003 0.000 1.155 104 Y CA 0.842 58.916 58.100 -0.043 0.000 1.164 104 Y CB -0.601 37.813 38.460 -0.077 0.000 0.978 104 Y HN 0.898 nan 8.280 nan 0.000 0.513 105 A N 0.570 123.481 122.820 0.152 0.000 1.883 105 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 105 A C 2.039 179.649 177.584 0.043 0.000 1.186 105 A CA 2.031 54.110 52.037 0.071 0.000 0.624 105 A CB -0.543 18.481 19.000 0.040 0.000 0.822 105 A HN 0.387 nan 8.150 nan 0.000 0.444 106 K N -1.844 118.585 120.400 0.048 0.000 2.211 106 K HA -0.036 4.283 4.320 -0.002 0.000 0.203 106 K C 1.651 178.260 176.600 0.015 0.000 1.050 106 K CA 1.258 57.551 56.287 0.011 0.000 0.945 106 K CB -0.234 32.283 32.500 0.029 0.000 0.732 106 K HN 0.514 nan 8.250 nan 0.000 0.451 107 F N 1.671 121.586 119.950 -0.058 0.000 2.163 107 F HA -0.046 4.480 4.527 -0.002 0.000 0.297 107 F C 2.005 177.739 175.800 -0.110 0.000 1.094 107 F CA 1.160 59.108 58.000 -0.087 0.000 1.290 107 F CB 0.110 39.059 39.000 -0.085 0.000 1.017 107 F HN -0.196 nan 8.300 nan 0.000 0.483 108 R N 0.092 120.561 120.500 -0.052 0.000 2.152 108 R HA -0.176 4.162 4.340 -0.002 0.000 0.232 108 R C 2.196 178.382 176.300 -0.191 0.000 1.117 108 R CA 1.553 57.567 56.100 -0.143 0.000 0.981 108 R CB -0.367 29.901 30.300 -0.054 0.000 0.870 108 R HN 0.449 nan 8.270 nan 0.000 0.451 109 E N 0.842 120.944 120.200 -0.164 0.000 2.008 109 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 109 E C 1.886 178.358 176.600 -0.212 0.000 0.986 109 E CA 0.772 57.078 56.400 -0.157 0.000 0.807 109 E CB 0.012 29.633 29.700 -0.132 0.000 0.766 109 E HN 0.198 nan 8.360 nan 0.000 0.450 110 L N 0.801 121.863 121.223 -0.269 0.000 2.189 110 L HA -0.203 4.135 4.340 -0.002 0.000 0.214 110 L C 2.489 179.171 176.870 -0.313 0.000 1.097 110 L CA 0.923 55.597 54.840 -0.276 0.000 0.764 110 L CB -0.211 41.680 42.059 -0.280 0.000 0.900 110 L HN 0.117 nan 8.230 nan 0.000 0.436 111 S N -1.238 114.198 115.700 -0.440 0.000 2.414 111 S HA -0.150 4.319 4.470 -0.002 0.000 0.227 111 S C 1.904 176.371 174.600 -0.221 0.000 1.022 111 S CA 0.648 58.604 58.200 -0.406 0.000 0.958 111 S CB 0.004 62.878 63.200 -0.543 0.000 0.797 111 S HN 0.341 nan 8.310 nan 0.000 0.493 112 Q N 1.221 120.913 119.800 -0.180 0.000 2.083 112 Q HA -0.051 4.288 4.340 -0.002 0.000 0.198 112 Q C 2.224 178.169 176.000 -0.091 0.000 0.969 112 Q CA 1.229 56.966 55.803 -0.111 0.000 0.838 112 Q CB -0.288 28.395 28.738 -0.090 0.000 0.900 112 Q HN 0.377 nan 8.270 nan 0.000 0.436 113 Q N 0.550 120.290 119.800 -0.100 0.000 2.119 113 Q HA -0.061 4.277 4.340 -0.002 0.000 0.201 113 Q C -0.578 175.391 176.000 -0.051 0.000 0.972 113 Q CA 1.317 57.079 55.803 -0.068 0.000 0.847 113 Q CB 0.400 29.096 28.738 -0.070 0.000 0.903 113 Q HN 0.166 nan 8.270 nan 0.000 0.433 114 D N -0.468 119.886 120.400 -0.078 0.000 2.473 114 D HA 0.101 4.740 4.640 -0.002 0.000 0.253 114 D C -0.028 176.186 176.300 -0.143 0.000 1.233 114 D CA 0.296 54.253 54.000 -0.070 0.000 0.908 114 D CB 1.680 42.474 40.800 -0.009 0.000 1.170 114 D HN 0.261 nan 8.370 nan 0.000 0.558 115 S N 1.456 117.093 115.700 -0.105 0.000 2.453 115 S HA -0.168 4.300 4.470 -0.002 0.000 0.231 115 S C 1.474 176.026 174.600 -0.079 0.000 1.005 115 S CA 0.651 58.801 58.200 -0.083 0.000 0.949 115 S CB 0.106 63.282 63.200 -0.041 0.000 0.774 115 S HN 0.493 nan 8.310 nan 0.000 0.510 116 E N 1.078 121.179 120.200 -0.164 0.000 2.204 116 E HA -0.096 4.253 4.350 -0.002 0.000 0.195 116 E C 1.753 178.285 176.600 -0.113 0.000 0.990 116 E CA 1.212 57.519 56.400 -0.156 0.000 0.821 116 E CB -0.304 29.231 29.700 -0.274 0.000 0.750 116 E HN 0.700 nan 8.360 nan 0.000 0.477 117 I N 0.436 120.867 120.570 -0.233 0.000 2.226 117 I HA -0.244 3.924 4.170 -0.002 0.000 0.245 117 I C 2.389 178.514 176.117 0.012 0.000 1.100 117 I CA 0.491 61.723 61.300 -0.112 0.000 1.374 117 I CB -0.172 37.698 38.000 -0.216 0.000 1.057 117 I HN 0.257 nan 8.210 nan 0.000 0.413 118 L N -0.089 121.115 121.223 -0.031 0.000 2.109 118 L HA -0.226 4.113 4.340 -0.002 0.000 0.207 118 L C 2.420 179.374 176.870 0.140 0.000 1.086 118 L CA 1.746 56.627 54.840 0.068 0.000 0.760 118 L CB -0.883 41.194 42.059 0.030 0.000 0.910 118 L HN 0.183 nan 8.230 nan 0.000 0.437 119 Y N -0.012 120.301 120.300 0.022 0.000 2.224 119 Y HA -0.251 4.297 4.550 -0.003 0.000 0.289 119 Y C 2.360 178.310 175.900 0.083 0.000 1.146 119 Y CA 2.300 60.424 58.100 0.040 0.000 1.182 119 Y CB -0.402 38.066 38.460 0.012 0.000 0.983 119 Y HN 0.202 nan 8.280 nan 0.000 0.524 120 T N 0.463 115.161 114.554 0.239 0.000 2.857 120 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 120 T C 1.769 176.610 174.700 0.235 0.000 1.048 120 T CA 1.267 63.515 62.100 0.247 0.000 1.139 120 T CB -0.482 68.586 68.868 0.333 0.000 0.874 120 T HN 0.268 nan 8.240 nan 0.000 0.455 121 L N 1.420 122.770 121.223 0.212 0.000 2.056 121 L HA 0.155 4.494 4.340 -0.002 0.000 0.207 121 L C 2.553 179.496 176.870 0.122 0.000 1.078 121 L CA 1.884 56.830 54.840 0.177 0.000 0.749 121 L CB -1.109 40.990 42.059 0.068 0.000 0.901 121 L HN 0.274 nan 8.230 nan 0.000 0.433 122 G N -1.808 107.020 108.800 0.046 0.000 2.432 122 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.219 122 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.219 122 G C 1.715 176.554 174.900 -0.101 0.000 1.135 122 G CA 0.948 46.016 45.100 -0.053 0.000 0.767 122 G HN 0.481 nan 8.290 nan 0.000 0.550 123 S N -0.159 115.471 115.700 -0.116 0.000 2.368 123 S HA -0.111 4.357 4.470 -0.002 0.000 0.224 123 S C 2.397 177.005 174.600 0.014 0.000 1.029 123 S CA 1.697 59.846 58.200 -0.084 0.000 0.988 123 S CB -0.246 62.930 63.200 -0.039 0.000 0.838 123 S HN 0.564 nan 8.310 nan 0.000 0.462 124 Q N 0.036 119.884 119.800 0.081 0.000 2.079 124 Q HA -0.014 4.324 4.340 -0.002 0.000 0.200 124 Q C 2.370 178.417 176.000 0.079 0.000 0.974 124 Q CA 1.549 57.418 55.803 0.110 0.000 0.840 124 Q CB -0.231 28.625 28.738 0.197 0.000 0.898 124 Q HN 0.566 nan 8.270 nan 0.000 0.430 125 M N 0.128 119.770 119.600 0.071 0.000 2.108 125 M HA -0.194 4.285 4.480 -0.002 0.000 0.261 125 M C 2.371 178.677 176.300 0.009 0.000 1.066 125 M CA 1.485 56.812 55.300 0.045 0.000 1.107 125 M CB -0.364 32.255 32.600 0.031 0.000 1.356 125 M HN 0.262 nan 8.290 nan 0.000 0.406 126 A N 0.169 122.981 122.820 -0.012 0.000 1.883 126 A HA -0.237 4.081 4.320 -0.002 0.000 0.217 126 A C 1.870 179.452 177.584 -0.004 0.000 1.186 126 A CA 2.207 54.230 52.037 -0.023 0.000 0.624 126 A CB -0.896 18.077 19.000 -0.045 0.000 0.822 126 A HN 0.460 nan 8.150 nan 0.000 0.444 127 D N -0.422 119.984 120.400 0.011 0.000 2.123 127 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 127 D C 2.161 178.472 176.300 0.019 0.000 0.992 127 D CA 1.311 55.324 54.000 0.020 0.000 0.833 127 D CB -0.199 40.622 40.800 0.035 0.000 0.954 127 D HN 0.486 nan 8.370 nan 0.000 0.455 128 R N -0.262 120.252 120.500 0.023 0.000 2.115 128 R HA 0.042 4.381 4.340 -0.002 0.000 0.230 128 R C 2.542 178.846 176.300 0.005 0.000 1.111 128 R CA 0.302 56.413 56.100 0.018 0.000 0.976 128 R CB -0.170 30.148 30.300 0.030 0.000 0.870 128 R HN 0.250 nan 8.270 nan 0.000 0.445 129 L N 0.450 121.674 121.223 0.001 0.000 2.093 129 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 129 L C 2.539 179.406 176.870 -0.005 0.000 1.085 129 L CA 1.397 56.233 54.840 -0.007 0.000 0.755 129 L CB -0.164 41.886 42.059 -0.016 0.000 0.904 129 L HN 0.205 nan 8.230 nan 0.000 0.435 130 R N -0.245 120.254 120.500 -0.001 0.000 2.070 130 R HA -0.175 4.164 4.340 -0.002 0.000 0.233 130 R C 2.340 178.643 176.300 0.004 0.000 1.137 130 R CA 1.402 57.505 56.100 0.004 0.000 0.945 130 R CB -0.132 30.172 30.300 0.008 0.000 0.845 130 R HN 0.279 nan 8.270 nan 0.000 0.430 131 K N -0.410 119.992 120.400 0.004 0.000 2.044 131 K HA -0.146 4.172 4.320 -0.002 0.000 0.210 131 K C 2.048 178.642 176.600 -0.009 0.000 1.049 131 K CA 2.119 58.406 56.287 0.001 0.000 0.927 131 K CB -0.218 32.282 32.500 0.001 0.000 0.713 131 K HN 0.219 nan 8.250 nan 0.000 0.443 132 T N 0.420 114.965 114.554 -0.013 0.000 2.867 132 T HA -0.080 4.269 4.350 -0.002 0.000 0.268 132 T C 1.853 176.540 174.700 -0.022 0.000 1.057 132 T CA 1.486 63.573 62.100 -0.022 0.000 1.136 132 T CB -0.212 68.643 68.868 -0.022 0.000 0.874 132 T HN 0.260 nan 8.240 nan 0.000 0.466 133 T N 1.751 116.297 114.554 -0.013 0.000 2.867 133 T HA 0.001 4.350 4.350 -0.002 0.000 0.268 133 T C 2.100 176.797 174.700 -0.005 0.000 1.057 133 T CA 0.725 62.818 62.100 -0.011 0.000 1.136 133 T CB -0.068 68.799 68.868 -0.001 0.000 0.874 133 T HN 0.361 nan 8.240 nan 0.000 0.466 134 R N 0.796 121.298 120.500 0.002 0.000 2.115 134 R HA 0.087 4.426 4.340 -0.002 0.000 0.226 134 R C 2.493 178.791 176.300 -0.003 0.000 1.100 134 R CA 0.764 56.872 56.100 0.014 0.000 0.980 134 R CB -0.097 30.214 30.300 0.018 0.000 0.875 134 R HN 0.281 nan 8.270 nan 0.000 0.445 135 K N 0.876 121.264 120.400 -0.021 0.000 2.097 135 K HA -0.076 4.242 4.320 -0.002 0.000 0.205 135 K C 1.931 178.496 176.600 -0.058 0.000 1.050 135 K CA 0.865 57.131 56.287 -0.036 0.000 0.938 135 K CB 0.151 32.625 32.500 -0.044 0.000 0.718 135 K HN -0.032 nan 8.250 nan 0.000 0.442 136 V N 0.615 120.489 119.914 -0.066 0.000 2.295 136 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 136 V C 2.366 178.350 176.094 -0.183 0.000 1.049 136 V CA 2.217 64.452 62.300 -0.108 0.000 1.024 136 V CB -0.815 30.953 31.823 -0.091 0.000 0.648 136 V HN 0.587 nan 8.190 nan 0.000 0.447 137 G N -0.577 108.143 108.800 -0.133 0.000 2.418 137 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.217 137 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.217 137 G C 1.249 176.077 174.900 -0.120 0.000 1.158 137 G CA 1.012 46.014 45.100 -0.164 0.000 0.771 137 G HN 0.495 nan 8.290 nan 0.000 0.545 138 D N 0.716 121.094 120.400 -0.036 0.000 2.087 138 D HA -0.085 4.553 4.640 -0.002 0.000 0.192 138 D C 2.629 178.897 176.300 -0.054 0.000 0.993 138 D CA 0.662 54.658 54.000 -0.006 0.000 0.828 138 D CB -0.459 40.337 40.800 -0.007 0.000 0.968 138 D HN 0.279 nan 8.370 nan 0.000 0.448 139 L N 0.421 121.588 121.223 -0.095 0.000 2.191 139 L HA -0.125 4.214 4.340 -0.002 0.000 0.212 139 L C 2.366 179.141 176.870 -0.158 0.000 1.103 139 L CA 0.967 55.746 54.840 -0.102 0.000 0.769 139 L CB -0.229 41.773 42.059 -0.096 0.000 0.908 139 L HN -0.014 nan 8.230 nan 0.000 0.438 140 A N -0.868 121.766 122.820 -0.311 0.000 1.943 140 A HA -0.007 4.312 4.320 -0.002 0.000 0.213 140 A C 1.704 179.051 177.584 -0.396 0.000 1.181 140 A CA 0.953 52.693 52.037 -0.495 0.000 0.653 140 A CB -0.225 18.216 19.000 -0.932 0.000 0.833 140 A HN 0.327 nan 8.150 nan 0.000 0.451 141 F N -0.720 119.227 119.950 -0.005 0.000 2.694 141 F HA 0.423 4.948 4.527 -0.003 0.000 0.292 141 F C 0.548 176.346 175.800 -0.003 0.000 1.121 141 F CA -0.544 57.454 58.000 -0.004 0.000 1.352 141 F CB -0.182 38.816 39.000 -0.003 0.000 1.107 141 F HN -0.082 nan 8.300 nan 0.000 0.597 142 L N 1.651 122.963 121.223 0.148 0.000 2.343 142 L HA 0.292 4.631 4.340 -0.002 0.000 0.275 142 L C 0.208 177.107 176.870 0.047 0.000 1.056 142 L CA -0.998 53.895 54.840 0.089 0.000 0.804 142 L CB 0.804 42.904 42.059 0.068 0.000 1.203 142 L HN 0.095 nan 8.230 nan 0.000 0.440 143 D N 1.507 121.930 120.400 0.039 0.000 2.433 143 D HA 0.070 4.709 4.640 -0.002 0.000 0.255 143 D C 1.024 177.333 176.300 0.015 0.000 1.226 143 D CA -0.553 53.462 54.000 0.024 0.000 1.015 143 D CB 1.309 42.122 40.800 0.022 0.000 1.091 143 D HN 0.173 nan 8.370 nan 0.000 0.527 144 V N 0.560 120.479 119.914 0.008 0.000 2.287 144 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 144 V C 2.645 178.742 176.094 0.005 0.000 1.053 144 V CA 2.530 64.832 62.300 0.003 0.000 1.027 144 V CB -1.097 30.725 31.823 -0.001 0.000 0.646 144 V HN 0.688 nan 8.190 nan 0.000 0.447 145 T N 0.481 115.040 114.554 0.008 0.000 2.699 145 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 145 T C 1.925 176.632 174.700 0.012 0.000 1.036 145 T CA 1.698 63.804 62.100 0.010 0.000 1.147 145 T CB -0.784 68.091 68.868 0.012 0.000 0.862 145 T HN 0.637 nan 8.240 nan 0.000 0.446 146 G N 1.302 110.111 108.800 0.016 0.000 2.459 146 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 146 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 146 G C 1.719 176.629 174.900 0.018 0.000 1.183 146 G CA 0.458 45.570 45.100 0.021 0.000 0.776 146 G HN 0.403 nan 8.290 nan 0.000 0.552 147 R N -0.357 120.151 120.500 0.014 0.000 2.096 147 R HA -0.017 4.322 4.340 -0.002 0.000 0.235 147 R C 2.698 178.999 176.300 0.003 0.000 1.127 147 R CA 1.082 57.186 56.100 0.007 0.000 0.968 147 R CB -0.465 29.834 30.300 -0.000 0.000 0.861 147 R HN 0.314 nan 8.270 nan 0.000 0.440 148 V N 0.850 120.765 119.914 0.002 0.000 2.343 148 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 148 V C 2.420 178.514 176.094 0.000 0.000 1.051 148 V CA 1.958 64.257 62.300 -0.001 0.000 1.036 148 V CB -0.628 31.193 31.823 -0.002 0.000 0.654 148 V HN 0.399 nan 8.190 nan 0.000 0.451 149 A N 0.098 122.921 122.820 0.005 0.000 1.933 149 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 149 A C 2.366 179.954 177.584 0.006 0.000 1.175 149 A CA 2.060 54.100 52.037 0.006 0.000 0.628 149 A CB -0.515 18.492 19.000 0.012 0.000 0.814 149 A HN 0.505 nan 8.150 nan 0.000 0.444 150 R N -1.001 119.505 120.500 0.010 0.000 2.092 150 R HA -0.077 4.262 4.340 -0.002 0.000 0.231 150 R C 2.111 178.417 176.300 0.009 0.000 1.119 150 R CA 1.941 58.048 56.100 0.012 0.000 0.970 150 R CB -0.583 29.727 30.300 0.016 0.000 0.864 150 R HN 0.430 nan 8.270 nan 0.000 0.440 151 T N 1.121 115.678 114.554 0.006 0.000 2.737 151 T HA -0.060 4.289 4.350 -0.002 0.000 0.265 151 T C 1.668 176.375 174.700 0.012 0.000 1.038 151 T CA 1.346 63.452 62.100 0.009 0.000 1.144 151 T CB -0.091 68.779 68.868 0.004 0.000 0.866 151 T HN 0.158 nan 8.240 nan 0.000 0.434 152 L N 0.490 121.713 121.223 -0.000 0.000 2.083 152 L HA -0.063 4.276 4.340 -0.002 0.000 0.209 152 L C 2.466 179.328 176.870 -0.014 0.000 1.083 152 L CA 1.124 55.956 54.840 -0.013 0.000 0.752 152 L CB -0.618 41.425 42.059 -0.026 0.000 0.899 152 L HN 0.275 nan 8.230 nan 0.000 0.433 153 L N -0.608 120.611 121.223 -0.006 0.000 2.056 153 L HA -0.214 4.124 4.340 -0.002 0.000 0.207 153 L C 2.289 179.162 176.870 0.004 0.000 1.078 153 L CA 1.092 55.931 54.840 -0.003 0.000 0.749 153 L CB -0.636 41.426 42.059 0.004 0.000 0.901 153 L HN 0.266 nan 8.230 nan 0.000 0.433 154 D N 0.318 120.726 120.400 0.014 0.000 2.123 154 D HA -0.164 4.475 4.640 -0.002 0.000 0.196 154 D C 2.359 178.678 176.300 0.032 0.000 0.992 154 D CA 1.201 55.216 54.000 0.026 0.000 0.833 154 D CB -0.212 40.608 40.800 0.033 0.000 0.954 154 D HN 0.261 nan 8.370 nan 0.000 0.455 155 L N 0.151 121.392 121.223 0.031 0.000 2.265 155 L HA -0.143 4.196 4.340 -0.002 0.000 0.215 155 L C 2.182 179.043 176.870 -0.016 0.000 1.117 155 L CA 0.449 55.301 54.840 0.020 0.000 0.782 155 L CB -0.218 41.850 42.059 0.014 0.000 0.914 155 L HN 0.110 nan 8.230 nan 0.000 0.441 156 C N -0.430 118.860 119.300 -0.017 0.000 2.522 156 C HA -0.023 4.435 4.460 -0.002 0.000 0.271 156 C C 2.328 177.308 174.990 -0.016 0.000 1.425 156 C CA 0.152 59.153 59.018 -0.027 0.000 1.751 156 C CB -0.676 27.047 27.740 -0.030 0.000 1.775 156 C HN 0.521 nan 8.230 nan 0.000 0.557 157 Q N -0.276 119.521 119.800 -0.006 0.000 2.319 157 Q HA 0.164 4.503 4.340 -0.002 0.000 0.209 157 Q C 0.730 176.727 176.000 -0.006 0.000 0.884 157 Q CA 0.420 56.223 55.803 0.000 0.000 0.938 157 Q CB -0.101 28.644 28.738 0.012 0.000 1.098 157 Q HN 0.632 nan 8.270 nan 0.000 0.517 158 Q N 1.590 121.378 119.800 -0.020 0.000 2.421 158 Q HA 0.063 4.402 4.340 -0.002 0.000 0.255 158 Q C -1.394 174.573 176.000 -0.055 0.000 1.013 158 Q CA -1.285 54.490 55.803 -0.046 0.000 0.895 158 Q CB 0.254 28.929 28.738 -0.105 0.000 1.271 158 Q HN 0.037 nan 8.270 nan 0.000 0.460 159 P HA -0.147 nan 4.420 nan 0.000 0.225 159 P C 0.154 177.416 177.300 -0.064 0.000 1.148 159 P CA 1.128 64.197 63.100 -0.052 0.000 0.779 159 P CB 0.327 31.997 31.700 -0.050 0.000 0.780 160 D N -0.424 119.920 120.400 -0.093 0.000 2.339 160 D HA 0.116 4.754 4.640 -0.002 0.000 0.217 160 D C 0.679 176.933 176.300 -0.077 0.000 1.050 160 D CA -0.268 53.676 54.000 -0.093 0.000 0.856 160 D CB -0.703 40.019 40.800 -0.130 0.000 0.922 160 D HN 0.037 nan 8.370 nan 0.000 0.518 161 A N 0.662 123.443 122.820 -0.066 0.000 2.450 161 A HA 0.434 4.752 4.320 -0.002 0.000 0.255 161 A C 0.334 177.899 177.584 -0.032 0.000 1.096 161 A CA -0.267 51.739 52.037 -0.051 0.000 0.778 161 A CB 0.041 19.016 19.000 -0.042 0.000 1.031 161 A HN 0.197 nan 8.150 nan 0.000 0.494 162 M N 1.312 120.898 119.600 -0.023 0.000 2.359 162 M HA 0.294 4.773 4.480 -0.002 0.000 0.322 162 M C 0.782 177.095 176.300 0.021 0.000 1.166 162 M CA -0.127 55.172 55.300 -0.002 0.000 1.067 162 M CB 1.516 34.118 32.600 0.004 0.000 1.523 162 M HN 0.742 nan 8.290 nan 0.000 0.467 163 T N 0.453 115.026 114.554 0.032 0.000 2.899 163 T HA 0.275 4.624 4.350 -0.002 0.000 0.284 163 T C -1.147 173.623 174.700 0.117 0.000 1.004 163 T CA -0.172 61.961 62.100 0.056 0.000 1.043 163 T CB 0.427 69.315 68.868 0.033 0.000 1.013 163 T HN 0.592 nan 8.240 nan 0.000 0.518 164 H N 2.646 121.717 119.070 0.002 0.000 3.079 164 H HA 0.292 4.850 4.556 0.003 0.000 0.356 164 H C -2.143 173.205 175.328 0.033 0.000 1.221 164 H CA -1.515 54.541 56.048 0.013 0.000 1.185 164 H CB 2.380 32.142 29.762 0.001 0.000 1.882 164 H HN 0.391 nan 8.280 nan 0.000 0.543 165 P HA -0.147 nan 4.420 nan 0.000 0.214 165 P C 0.418 177.876 177.300 0.263 0.000 1.163 165 P CA 1.297 64.448 63.100 0.085 0.000 0.889 165 P CB 0.438 32.114 31.700 -0.040 0.000 0.790 166 D N -0.798 119.931 120.400 0.548 0.000 2.328 166 D HA 0.225 4.864 4.640 -0.002 0.000 0.226 166 D C 1.516 177.987 176.300 0.285 0.000 1.066 166 D CA 0.914 55.155 54.000 0.402 0.000 0.861 166 D CB 0.573 41.685 40.800 0.521 0.000 0.912 166 D HN 0.337 nan 8.370 nan 0.000 0.521 167 G N -0.240 108.690 108.800 0.217 0.000 2.152 167 G HA2 0.024 3.983 3.960 -0.002 0.000 0.058 167 G HA3 0.024 3.983 3.960 -0.002 0.000 0.058 167 G C -1.074 173.853 174.900 0.045 0.000 0.966 167 G CA -0.624 44.523 45.100 0.079 0.000 1.149 167 G HN 0.005 nan 8.290 nan 0.000 0.402 168 M N 1.444 121.003 119.600 -0.068 0.000 2.518 168 M HA 0.530 5.009 4.480 -0.002 0.000 0.300 168 M C -0.746 175.466 176.300 -0.145 0.000 1.175 168 M CA -0.532 54.738 55.300 -0.051 0.000 0.890 168 M CB 1.831 34.404 32.600 -0.045 0.000 1.710 168 M HN 0.873 nan 8.290 nan 0.000 0.453 169 Q N 2.749 122.503 119.800 -0.077 0.000 2.394 169 Q HA 0.936 5.274 4.340 -0.002 0.000 0.273 169 Q C -1.367 174.587 176.000 -0.077 0.000 1.089 169 Q CA -0.941 54.793 55.803 -0.115 0.000 0.812 169 Q CB 3.039 31.744 28.738 -0.055 0.000 1.353 169 Q HN 0.784 nan 8.270 nan 0.000 0.438 170 I N -2.270 118.243 120.570 -0.095 0.000 2.969 170 I HA 0.607 4.776 4.170 -0.002 0.000 0.307 170 I C -1.355 174.713 176.117 -0.081 0.000 1.149 170 I CA -1.248 60.003 61.300 -0.081 0.000 1.008 170 I CB 2.543 40.494 38.000 -0.082 0.000 1.232 170 I HN 0.629 nan 8.210 nan 0.000 0.435 171 K N 3.776 124.130 120.400 -0.077 0.000 2.234 171 K HA 0.701 5.020 4.320 -0.002 0.000 0.277 171 K C -1.580 174.977 176.600 -0.072 0.000 1.038 171 K CA -0.486 55.758 56.287 -0.071 0.000 0.888 171 K CB 1.386 33.847 32.500 -0.067 0.000 1.091 171 K HN 0.676 nan 8.250 nan 0.000 0.467 172 I N 2.106 122.639 120.570 -0.062 0.000 2.908 172 I HA 0.240 4.409 4.170 -0.002 0.000 0.300 172 I C -1.067 175.025 176.117 -0.041 0.000 1.385 172 I CA -0.134 61.137 61.300 -0.048 0.000 1.004 172 I CB 2.391 40.366 38.000 -0.042 0.000 1.309 172 I HN 0.741 nan 8.210 nan 0.000 0.449 173 T N 1.973 116.510 114.554 -0.029 0.000 2.940 173 T HA 0.566 4.915 4.350 -0.002 0.000 0.288 173 T C 0.876 175.562 174.700 -0.023 0.000 1.045 173 T CA -0.623 61.460 62.100 -0.028 0.000 1.018 173 T CB 1.808 70.661 68.868 -0.025 0.000 1.151 173 T HN 0.667 nan 8.240 nan 0.000 0.529 174 R N 0.054 120.540 120.500 -0.024 0.000 2.092 174 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 174 R C 2.501 178.789 176.300 -0.020 0.000 1.119 174 R CA 1.496 57.584 56.100 -0.021 0.000 0.970 174 R CB -0.338 29.950 30.300 -0.020 0.000 0.864 174 R HN 0.655 nan 8.270 nan 0.000 0.440 175 Q N 0.385 120.172 119.800 -0.022 0.000 2.084 175 Q HA -0.205 4.133 4.340 -0.002 0.000 0.202 175 Q C 1.895 177.881 176.000 -0.023 0.000 0.978 175 Q CA 1.569 57.357 55.803 -0.025 0.000 0.844 175 Q CB -0.120 28.601 28.738 -0.028 0.000 0.898 175 Q HN 0.213 nan 8.270 nan 0.000 0.426 176 E N 0.598 120.790 120.200 -0.013 0.000 2.077 176 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 176 E C 1.623 178.224 176.600 0.003 0.000 0.989 176 E CA 1.068 57.471 56.400 0.004 0.000 0.800 176 E CB -0.179 29.538 29.700 0.028 0.000 0.746 176 E HN 0.411 nan 8.360 nan 0.000 0.452 177 I N -0.198 120.371 120.570 -0.002 0.000 2.315 177 I HA -0.143 4.026 4.170 -0.002 0.000 0.248 177 I C 2.339 178.446 176.117 -0.018 0.000 1.117 177 I CA 1.081 62.378 61.300 -0.005 0.000 1.404 177 I CB -0.536 37.458 38.000 -0.009 0.000 1.071 177 I HN 0.255 nan 8.210 nan 0.000 0.419 178 G N 0.701 109.488 108.800 -0.022 0.000 2.418 178 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.217 178 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.217 178 G C 1.814 176.693 174.900 -0.036 0.000 1.158 178 G CA 0.414 45.498 45.100 -0.027 0.000 0.771 178 G HN 0.272 nan 8.290 nan 0.000 0.545 179 R N -0.213 120.262 120.500 -0.042 0.000 2.091 179 R HA 0.021 4.359 4.340 -0.002 0.000 0.238 179 R C 2.582 178.842 176.300 -0.067 0.000 1.136 179 R CA 1.182 57.248 56.100 -0.057 0.000 0.959 179 R CB -0.359 29.902 30.300 -0.064 0.000 0.856 179 R HN 0.404 nan 8.270 nan 0.000 0.437 180 I N 0.273 120.806 120.570 -0.063 0.000 2.233 180 I HA -0.215 3.953 4.170 -0.002 0.000 0.243 180 I C 2.375 178.457 176.117 -0.058 0.000 1.093 180 I CA 1.115 62.369 61.300 -0.076 0.000 1.380 180 I CB -0.224 37.739 38.000 -0.061 0.000 1.067 180 I HN 0.066 nan 8.210 nan 0.000 0.413 181 V N -1.290 118.600 119.914 -0.040 0.000 2.649 181 V HA 0.345 4.464 4.120 -0.002 0.000 0.248 181 V C 1.284 177.358 176.094 -0.035 0.000 1.054 181 V CA 0.670 62.950 62.300 -0.033 0.000 1.073 181 V CB -0.747 31.063 31.823 -0.021 0.000 0.699 181 V HN 0.559 nan 8.190 nan 0.000 0.463 182 G N 0.441 109.219 108.800 -0.036 0.000 2.683 182 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.234 182 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.234 182 G C -0.188 174.695 174.900 -0.028 0.000 1.135 182 G CA 0.075 45.154 45.100 -0.035 0.000 0.975 182 G HN 1.913 nan 8.290 nan 0.000 0.511 183 C N -1.234 118.050 119.300 -0.027 0.000 3.321 183 C HA 0.941 5.400 4.460 -0.002 0.000 0.329 183 C C 0.826 175.802 174.990 -0.023 0.000 1.394 183 C CA -0.030 58.975 59.018 -0.022 0.000 1.291 183 C CB 1.333 29.063 27.740 -0.017 0.000 1.606 183 C HN 1.994 nan 8.230 nan 0.000 0.463 184 S N 0.754 116.442 115.700 -0.020 0.000 2.589 184 S HA 0.296 4.764 4.470 -0.002 0.000 0.265 184 S C 1.152 175.740 174.600 -0.019 0.000 1.342 184 S CA 0.178 58.366 58.200 -0.020 0.000 1.005 184 S CB 0.471 63.661 63.200 -0.017 0.000 0.909 184 S HN 1.135 nan 8.310 nan 0.000 0.555 185 R N 0.659 121.147 120.500 -0.020 0.000 2.115 185 R HA -0.035 4.303 4.340 -0.002 0.000 0.230 185 R C 1.478 177.770 176.300 -0.015 0.000 1.111 185 R CA 1.368 57.457 56.100 -0.018 0.000 0.976 185 R CB -0.639 29.649 30.300 -0.020 0.000 0.870 185 R HN 0.644 nan 8.270 nan 0.000 0.445 186 E N 1.200 121.392 120.200 -0.013 0.000 2.058 186 E HA -0.161 4.187 4.350 -0.002 0.000 0.194 186 E C 1.975 178.570 176.600 -0.008 0.000 0.997 186 E CA 1.741 58.135 56.400 -0.010 0.000 0.801 186 E CB -0.173 29.522 29.700 -0.009 0.000 0.746 186 E HN 0.304 nan 8.360 nan 0.000 0.450 187 M N -0.133 119.462 119.600 -0.009 0.000 2.229 187 M HA -0.143 4.335 4.480 -0.002 0.000 0.264 187 M C 1.793 178.089 176.300 -0.007 0.000 1.063 187 M CA 0.995 56.291 55.300 -0.007 0.000 1.114 187 M CB 0.147 32.742 32.600 -0.008 0.000 1.387 187 M HN 0.044 nan 8.290 nan 0.000 0.420 188 V N 0.019 119.928 119.914 -0.010 0.000 2.343 188 V HA -0.205 3.913 4.120 -0.002 0.000 0.247 188 V C 2.533 178.622 176.094 -0.008 0.000 1.051 188 V CA 2.124 64.418 62.300 -0.010 0.000 1.036 188 V CB -1.588 30.227 31.823 -0.014 0.000 0.654 188 V HN 0.693 nan 8.190 nan 0.000 0.451 189 G N -0.661 108.134 108.800 -0.008 0.000 2.442 189 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 189 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 189 G C 1.778 176.677 174.900 -0.001 0.000 1.141 189 G CA 0.769 45.865 45.100 -0.006 0.000 0.763 189 G HN 0.406 nan 8.290 nan 0.000 0.554 190 R N -0.470 120.030 120.500 -0.001 0.000 2.075 190 R HA -0.007 4.332 4.340 -0.002 0.000 0.232 190 R C 2.743 179.046 176.300 0.005 0.000 1.126 190 R CA 1.162 57.263 56.100 0.002 0.000 0.963 190 R CB -0.405 29.895 30.300 0.001 0.000 0.858 190 R HN 0.308 nan 8.270 nan 0.000 0.435 191 V N 1.488 121.404 119.914 0.003 0.000 2.407 191 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 191 V C 2.269 178.368 176.094 0.008 0.000 1.055 191 V CA 1.573 63.876 62.300 0.005 0.000 1.049 191 V CB -0.417 31.407 31.823 0.002 0.000 0.662 191 V HN 0.306 nan 8.190 nan 0.000 0.455 192 L N -0.180 121.046 121.223 0.004 0.000 2.056 192 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 192 L C 2.601 179.482 176.870 0.018 0.000 1.078 192 L CA 1.861 56.706 54.840 0.007 0.000 0.749 192 L CB -0.679 41.378 42.059 -0.003 0.000 0.901 192 L HN 0.308 nan 8.230 nan 0.000 0.433 193 K N -0.144 120.266 120.400 0.017 0.000 2.074 193 K HA -0.247 4.072 4.320 -0.002 0.000 0.209 193 K C 2.390 179.006 176.600 0.026 0.000 1.048 193 K CA 1.927 58.227 56.287 0.023 0.000 0.926 193 K CB -0.098 32.412 32.500 0.017 0.000 0.713 193 K HN 0.113 nan 8.250 nan 0.000 0.444 194 S N 0.483 116.196 115.700 0.021 0.000 2.368 194 S HA -0.044 4.424 4.470 -0.002 0.000 0.224 194 S C 1.929 176.547 174.600 0.030 0.000 1.029 194 S CA 0.875 59.088 58.200 0.022 0.000 0.988 194 S CB -0.184 63.026 63.200 0.017 0.000 0.838 194 S HN 0.348 nan 8.310 nan 0.000 0.462 195 L N 0.824 122.066 121.223 0.032 0.000 2.131 195 L HA -0.067 4.271 4.340 -0.002 0.000 0.210 195 L C 2.703 179.612 176.870 0.066 0.000 1.092 195 L CA 1.647 56.512 54.840 0.042 0.000 0.759 195 L CB -0.462 41.615 42.059 0.031 0.000 0.903 195 L HN 0.449 nan 8.230 nan 0.000 0.435 196 E N 0.332 120.572 120.200 0.067 0.000 2.076 196 E HA -0.207 4.141 4.350 -0.002 0.000 0.190 196 E C 2.006 178.654 176.600 0.080 0.000 0.979 196 E CA 0.784 57.244 56.400 0.099 0.000 0.807 196 E CB 0.170 29.929 29.700 0.099 0.000 0.761 196 E HN 0.390 nan 8.360 nan 0.000 0.454 197 E N 0.238 120.470 120.200 0.053 0.000 2.118 197 E HA -0.222 4.126 4.350 -0.002 0.000 0.195 197 E C 1.834 178.453 176.600 0.031 0.000 0.992 197 E CA 1.188 57.610 56.400 0.035 0.000 0.804 197 E CB 0.059 29.774 29.700 0.025 0.000 0.741 197 E HN 0.323 nan 8.360 nan 0.000 0.458 198 Q N -0.861 118.963 119.800 0.039 0.000 2.444 198 Q HA 0.063 4.402 4.340 -0.002 0.000 0.206 198 Q C 0.803 176.829 176.000 0.043 0.000 0.948 198 Q CA 0.364 56.187 55.803 0.034 0.000 0.946 198 Q CB 0.683 29.442 28.738 0.035 0.000 1.027 198 Q HN 0.365 nan 8.270 nan 0.000 0.513 199 G N 1.150 109.990 108.800 0.067 0.000 2.249 199 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.273 199 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.273 199 G C 0.475 175.487 174.900 0.187 0.000 1.036 199 G CA 0.272 45.425 45.100 0.088 0.000 0.824 199 G HN 0.387 nan 8.290 nan 0.000 0.504 200 L N -1.303 120.044 121.223 0.206 0.000 2.307 200 L HA 0.321 4.660 4.340 -0.002 0.000 0.211 200 L C 1.424 178.463 176.870 0.282 0.000 1.099 200 L CA 1.185 56.163 54.840 0.231 0.000 0.816 200 L CB 0.006 42.132 42.059 0.112 0.000 0.952 200 L HN 0.526 nan 8.230 nan 0.000 0.455 201 V N -4.450 115.598 119.914 0.222 0.000 3.202 201 V HA 0.544 4.662 4.120 -0.002 0.000 0.306 201 V C -1.560 174.626 176.094 0.153 0.000 1.283 201 V CA -0.925 61.353 62.300 -0.036 0.000 1.065 201 V CB 2.204 33.976 31.823 -0.085 0.000 1.079 201 V HN 0.090 nan 8.190 nan 0.000 0.448 202 H N 0.083 119.060 119.070 -0.156 0.000 2.924 202 H HA 0.796 5.350 4.556 -0.003 0.000 0.333 202 H C -1.557 173.732 175.328 -0.064 0.000 0.979 202 H CA -0.530 55.518 56.048 0.001 0.000 1.326 202 H CB 1.501 31.345 29.762 0.137 0.000 1.600 202 H HN 0.754 nan 8.280 nan 0.000 0.520 203 V N 5.760 125.549 119.914 -0.208 0.000 2.539 203 V HA 0.414 4.532 4.120 -0.002 0.000 0.292 203 V C -0.562 175.296 176.094 -0.393 0.000 1.045 203 V CA -0.638 61.493 62.300 -0.281 0.000 0.945 203 V CB 1.274 33.035 31.823 -0.103 0.000 0.993 203 V HN 0.878 nan 8.190 nan 0.000 0.464 204 K N 2.683 122.897 120.400 -0.310 0.000 2.762 204 K HA 0.659 4.978 4.320 -0.002 0.000 0.272 204 K C 0.124 176.657 176.600 -0.112 0.000 1.093 204 K CA -0.171 55.996 56.287 -0.199 0.000 1.048 204 K CB 1.313 33.668 32.500 -0.242 0.000 1.304 204 K HN 1.148 nan 8.250 nan 0.000 0.511 205 G N 2.916 111.674 108.800 -0.070 0.000 2.527 205 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.268 205 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.268 205 G C 0.035 174.900 174.900 -0.059 0.000 1.175 205 G CA -0.087 44.983 45.100 -0.050 0.000 0.962 205 G HN 0.430 nan 8.290 nan 0.000 0.560 206 K N 1.358 121.727 120.400 -0.053 0.000 2.417 206 K HA 0.218 4.537 4.320 -0.002 0.000 0.196 206 K C 0.778 177.337 176.600 -0.068 0.000 1.023 206 K CA 0.717 56.971 56.287 -0.054 0.000 1.122 206 K CB 0.194 32.668 32.500 -0.044 0.000 0.850 206 K HN 0.489 nan 8.250 nan 0.000 0.521 207 T N 1.506 116.011 114.554 -0.083 0.000 2.895 207 T HA 0.547 4.895 4.350 -0.002 0.000 0.283 207 T C -0.247 174.364 174.700 -0.148 0.000 1.014 207 T CA -0.508 61.533 62.100 -0.099 0.000 1.037 207 T CB 1.761 70.579 68.868 -0.083 0.000 1.006 207 T HN 0.051 nan 8.240 nan 0.000 0.468 208 M N 2.833 122.337 119.600 -0.160 0.000 2.284 208 M HA 0.461 4.939 4.480 -0.002 0.000 0.281 208 M C -2.073 174.074 176.300 -0.256 0.000 1.083 208 M CA -0.686 54.486 55.300 -0.214 0.000 0.965 208 M CB 1.437 33.938 32.600 -0.164 0.000 1.717 208 M HN 0.363 nan 8.290 nan 0.000 0.479 209 V N 4.905 124.598 119.914 -0.368 0.000 2.481 209 V HA 0.502 4.621 4.120 -0.002 0.000 0.286 209 V C -0.439 175.247 176.094 -0.680 0.000 1.042 209 V CA -0.624 61.352 62.300 -0.541 0.000 0.928 209 V CB 1.615 33.004 31.823 -0.723 0.000 0.986 209 V HN 0.657 nan 8.190 nan 0.000 0.462 210 V N 5.481 125.061 119.914 -0.557 0.000 2.326 210 V HA 0.414 4.532 4.120 -0.002 0.000 0.281 210 V C -0.220 175.644 176.094 -0.383 0.000 1.015 210 V CA -0.552 61.489 62.300 -0.431 0.000 0.823 210 V CB 0.719 32.420 31.823 -0.203 0.000 1.009 210 V HN 0.651 nan 8.190 nan 0.000 0.436 211 F N 2.580 122.500 119.950 -0.051 0.000 2.563 211 F HA 0.454 4.978 4.527 -0.004 0.000 0.363 211 F C 1.645 177.436 175.800 -0.014 0.000 1.123 211 F CA 1.206 59.186 58.000 -0.034 0.000 1.307 211 F CB 0.458 39.447 39.000 -0.018 0.000 1.115 211 F HN 0.734 nan 8.300 nan 0.000 0.592 212 G N 1.252 110.171 108.800 0.198 0.000 2.168 212 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.263 212 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.263 212 G C 0.170 175.110 174.900 0.068 0.000 0.977 212 G CA 0.481 45.650 45.100 0.115 0.000 0.659 212 G HN 0.849 nan 8.290 nan 0.000 0.533 213 T N 0.000 114.582 114.554 0.046 0.000 3.816 213 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 213 T CA 0.000 62.114 62.100 0.023 0.000 1.349 213 T CB 0.000 68.870 68.868 0.002 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658