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 1z6o_1_H DATA FIRST_RESID 1 DATA SEQUENCE ADTcYNDVAL DCGITSNSLA LPRcNAVYGE YGSHGNVATE LQAYAKLHLE DATA SEQUENCE RSYDYLLSAA YFNNYQTNRA GFSKLFKKLS DEAWSKTIDI IKHVTKRGDK DATA SEQUENCE MNFDQHSTMK TERKNYTAEN HELEALAKAL DTQKELAERA FYIHREATRN DATA SEQUENCE SQHLHDPEIA QYLEEEFIED HAEKIRTLAG HTSDLKKFIT ANNGHDLSLA DATA SEQUENCE LYVFDEYLQK TV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 D N 2.758 123.177 120.400 0.032 0.000 2.351 2 D HA 0.504 5.145 4.640 0.002 0.000 0.251 2 D C 0.640 176.966 176.300 0.044 0.000 1.137 2 D CA 1.125 55.146 54.000 0.034 0.000 0.879 2 D CB 1.596 42.412 40.800 0.026 0.000 1.181 2 D HN 0.738 nan 8.370 nan 0.000 0.448 3 T N -1.835 112.752 114.554 0.055 0.000 2.901 3 T HA 0.168 4.519 4.350 0.002 0.000 0.293 3 T C 1.119 175.863 174.700 0.075 0.000 1.084 3 T CA -0.829 61.313 62.100 0.070 0.000 1.008 3 T CB 1.243 70.166 68.868 0.093 0.000 1.170 3 T HN 0.479 nan 8.240 nan 0.000 0.509 4 c N 0.676 119.325 118.600 0.081 0.000 2.440 4 c HA -0.022 4.549 4.570 0.002 0.000 0.278 4 c C 2.178 176.328 174.090 0.101 0.000 1.295 4 c CA 0.972 57.345 56.329 0.073 0.000 1.738 4 c CB -1.824 40.726 42.510 0.066 0.000 1.987 4 c HN 0.862 nan 8.230 nan 0.000 0.492 5 Y N 2.303 122.602 120.300 -0.001 0.000 2.181 5 Y HA -0.150 4.401 4.550 0.002 0.000 0.288 5 Y C 2.340 178.239 175.900 -0.001 0.000 1.146 5 Y CA 2.494 60.593 58.100 -0.002 0.000 1.164 5 Y CB -0.745 37.713 38.460 -0.003 0.000 0.982 5 Y HN 0.499 nan 8.280 nan 0.000 0.515 6 N N 0.020 118.773 118.700 0.087 0.000 2.188 6 N HA -0.172 4.569 4.740 0.002 0.000 0.184 6 N C 1.344 176.821 175.510 -0.054 0.000 1.018 6 N CA 1.748 54.794 53.050 -0.007 0.000 0.858 6 N CB -0.331 38.186 38.487 0.049 0.000 0.989 6 N HN 0.294 nan 8.380 nan 0.000 0.426 7 D N -0.582 119.803 120.400 -0.024 0.000 2.117 7 D HA -0.098 4.543 4.640 0.002 0.000 0.197 7 D C 1.973 178.236 176.300 -0.062 0.000 0.987 7 D CA 0.705 54.688 54.000 -0.030 0.000 0.829 7 D CB -0.333 40.462 40.800 -0.007 0.000 0.961 7 D HN 0.097 nan 8.370 nan 0.000 0.460 8 V N 1.262 121.120 119.914 -0.093 0.000 2.295 8 V HA -0.229 3.892 4.120 0.002 0.000 0.246 8 V C 2.508 178.503 176.094 -0.166 0.000 1.049 8 V CA 1.763 63.990 62.300 -0.122 0.000 1.024 8 V CB -0.786 30.953 31.823 -0.140 0.000 0.648 8 V HN 0.186 nan 8.190 nan 0.000 0.447 9 A N -0.250 122.418 122.820 -0.253 0.000 1.908 9 A HA -0.183 4.138 4.320 0.002 0.000 0.218 9 A C 2.219 179.729 177.584 -0.122 0.000 1.181 9 A CA 1.965 53.865 52.037 -0.228 0.000 0.627 9 A CB -0.525 18.311 19.000 -0.274 0.000 0.818 9 A HN 0.503 nan 8.150 nan 0.000 0.445 10 L N -0.767 120.400 121.223 -0.093 0.000 1.988 10 L HA -0.154 4.187 4.340 0.002 0.000 0.207 10 L C 2.126 178.967 176.870 -0.048 0.000 1.071 10 L CA 1.549 56.355 54.840 -0.057 0.000 0.744 10 L CB -0.676 41.359 42.059 -0.040 0.000 0.893 10 L HN 0.315 nan 8.230 nan 0.000 0.433 11 D N -0.562 119.809 120.400 -0.048 0.000 2.219 11 D HA -0.121 4.520 4.640 0.002 0.000 0.205 11 D C 1.813 178.090 176.300 -0.039 0.000 0.970 11 D CA 1.042 55.020 54.000 -0.037 0.000 0.851 11 D CB -0.009 40.772 40.800 -0.031 0.000 0.943 11 D HN 0.383 nan 8.370 nan 0.000 0.488 12 C N 1.310 120.579 119.300 -0.052 0.000 2.578 12 C HA 0.316 4.777 4.460 0.002 0.000 0.285 12 C C 1.395 176.360 174.990 -0.043 0.000 1.297 12 C CA -0.747 58.242 59.018 -0.048 0.000 1.690 12 C CB -1.090 26.614 27.740 -0.060 0.000 1.773 12 C HN 0.120 nan 8.230 nan 0.000 0.594 13 G N 0.214 108.990 108.800 -0.040 0.000 2.444 13 G HA2 0.423 4.384 3.960 0.002 0.000 0.268 13 G HA3 0.423 4.384 3.960 0.002 0.000 0.268 13 G C 0.874 175.760 174.900 -0.024 0.000 1.203 13 G CA -0.377 44.704 45.100 -0.033 0.000 0.835 13 G HN 0.127 nan 8.290 nan 0.000 0.543 14 I N 1.596 122.154 120.570 -0.019 0.000 2.502 14 I HA -0.161 4.010 4.170 0.002 0.000 0.258 14 I C 2.638 178.747 176.117 -0.013 0.000 1.172 14 I CA 1.229 62.520 61.300 -0.015 0.000 1.430 14 I CB -1.262 36.731 38.000 -0.012 0.000 1.086 14 I HN 0.412 nan 8.210 nan 0.000 0.440 15 T N -0.077 114.468 114.554 -0.014 0.000 2.904 15 T HA -0.072 4.279 4.350 0.002 0.000 0.267 15 T C 1.238 175.931 174.700 -0.012 0.000 1.059 15 T CA 0.673 62.766 62.100 -0.012 0.000 1.137 15 T CB -0.083 68.778 68.868 -0.013 0.000 0.879 15 T HN 0.301 nan 8.240 nan 0.000 0.467 16 S N 1.089 116.780 115.700 -0.015 0.000 2.603 16 S HA 0.182 4.653 4.470 0.002 0.000 0.268 16 S C 0.550 175.143 174.600 -0.012 0.000 1.317 16 S CA -0.659 57.532 58.200 -0.014 0.000 1.012 16 S CB 0.237 63.426 63.200 -0.018 0.000 0.926 16 S HN 0.289 nan 8.310 nan 0.000 0.539 17 N N 1.155 119.849 118.700 -0.011 0.000 2.307 17 N HA 0.181 4.922 4.740 0.002 0.000 0.248 17 N C -1.075 174.430 175.510 -0.008 0.000 1.322 17 N CA -0.065 52.980 53.050 -0.009 0.000 0.861 17 N CB 0.870 39.353 38.487 -0.007 0.000 1.303 17 N HN 0.609 nan 8.380 nan 0.000 0.498 18 S N -0.426 115.269 115.700 -0.010 0.000 2.688 18 S HA 0.675 5.146 4.470 0.002 0.000 0.275 18 S C -1.179 173.415 174.600 -0.011 0.000 1.175 18 S CA -0.704 57.491 58.200 -0.009 0.000 0.818 18 S CB 2.356 65.552 63.200 -0.007 0.000 1.157 18 S HN -0.029 nan 8.310 nan 0.000 0.482 19 L N 0.910 122.127 121.223 -0.010 0.000 2.448 19 L HA 0.710 5.051 4.340 0.002 0.000 0.257 19 L C 0.821 177.686 176.870 -0.008 0.000 1.504 19 L CA 0.163 54.996 54.840 -0.011 0.000 0.852 19 L CB 0.439 42.491 42.059 -0.011 0.000 1.051 19 L HN 1.026 nan 8.230 nan 0.000 0.518 20 A N 1.992 124.808 122.820 -0.007 0.000 1.873 20 A HA 0.045 4.366 4.320 0.002 0.000 0.215 20 A C 1.236 178.819 177.584 -0.002 0.000 1.186 20 A CA 1.150 53.185 52.037 -0.004 0.000 0.616 20 A CB -0.425 18.573 19.000 -0.004 0.000 0.823 20 A HN 0.604 nan 8.150 nan 0.000 0.442 21 L N -0.965 120.255 121.223 -0.004 0.000 3.762 21 L HA -0.166 4.175 4.340 0.002 0.000 0.460 21 L C -1.356 175.518 176.870 0.006 0.000 1.255 21 L CA -0.010 54.829 54.840 -0.000 0.000 0.783 21 L CB -1.694 40.365 42.059 -0.000 0.000 1.600 21 L HN 0.386 nan 8.230 nan 0.000 0.862 22 P HA -0.177 nan 4.420 nan 0.000 0.219 22 P C 1.284 178.594 177.300 0.017 0.000 1.146 22 P CA 1.347 64.453 63.100 0.010 0.000 0.808 22 P CB 0.145 31.849 31.700 0.007 0.000 0.779 23 R N -1.133 119.379 120.500 0.020 0.000 2.310 23 R HA 0.112 4.453 4.340 0.002 0.000 0.202 23 R C 0.542 176.863 176.300 0.034 0.000 0.933 23 R CA 0.157 56.276 56.100 0.031 0.000 1.054 23 R CB -1.072 29.250 30.300 0.036 0.000 0.985 23 R HN 0.161 nan 8.270 nan 0.000 0.489 24 c N 2.333 120.949 118.600 0.027 0.000 2.484 24 c HA 0.332 4.904 4.570 0.002 0.000 0.494 24 c C 0.049 174.152 174.090 0.022 0.000 1.052 24 c CA -0.898 55.447 56.329 0.026 0.000 1.307 24 c CB -2.303 40.219 42.510 0.020 0.000 1.464 24 c HN 0.580 nan 8.230 nan 0.000 0.564 25 N N -0.327 118.390 118.700 0.029 0.000 3.157 25 N HA 0.582 5.323 4.740 0.002 0.000 0.291 25 N C -0.009 175.524 175.510 0.038 0.000 1.515 25 N CA -0.767 52.299 53.050 0.027 0.000 0.807 25 N CB 1.571 40.074 38.487 0.027 0.000 1.672 25 N HN 0.098 nan 8.380 nan 0.000 0.592 26 A N 0.140 122.981 122.820 0.035 0.000 2.337 26 A HA 0.290 4.611 4.320 0.002 0.000 0.227 26 A C 0.167 177.824 177.584 0.123 0.000 1.259 26 A CA -0.206 51.867 52.037 0.060 0.000 0.870 26 A CB -0.510 18.496 19.000 0.011 0.000 0.927 26 A HN 0.340 nan 8.150 nan 0.000 0.497 27 V N 1.468 121.442 119.914 0.100 0.000 2.508 27 V HA 0.378 4.499 4.120 0.002 0.000 0.281 27 V C -0.172 176.038 176.094 0.192 0.000 1.041 27 V CA 0.184 62.543 62.300 0.098 0.000 1.016 27 V CB -0.634 31.240 31.823 0.085 0.000 0.984 27 V HN 0.565 nan 8.190 nan 0.000 0.478 28 Y N 0.964 121.285 120.300 0.034 0.000 2.655 28 Y HA 0.734 5.285 4.550 0.002 0.000 0.336 28 Y C 0.722 176.669 175.900 0.077 0.000 1.154 28 Y CA -0.799 57.324 58.100 0.039 0.000 1.055 28 Y CB 1.431 39.895 38.460 0.007 0.000 1.295 28 Y HN 0.794 nan 8.280 nan 0.000 0.465 29 G N 0.889 109.796 108.800 0.178 0.000 2.203 29 G HA2 -0.345 3.616 3.960 0.002 0.000 0.263 29 G HA3 -0.345 3.616 3.960 0.002 0.000 0.263 29 G C 0.081 175.034 174.900 0.088 0.000 1.012 29 G CA 0.644 45.806 45.100 0.102 0.000 0.749 29 G HN 1.057 nan 8.290 nan 0.000 0.512 30 E N -3.030 117.231 120.200 0.102 0.000 2.539 30 E HA -0.308 4.043 4.350 0.002 0.000 0.253 30 E C 0.375 177.013 176.600 0.063 0.000 1.145 30 E CA 0.683 57.142 56.400 0.097 0.000 0.738 30 E CB -1.374 28.441 29.700 0.191 0.000 1.308 30 E HN 0.928 nan 8.360 nan 0.000 0.409 31 Y N 0.779 121.023 120.300 -0.093 0.000 2.721 31 Y HA 0.120 4.671 4.550 0.002 0.000 0.329 31 Y C 1.550 177.400 175.900 -0.083 0.000 1.211 31 Y CA 1.986 60.014 58.100 -0.120 0.000 1.512 31 Y CB 0.455 38.788 38.460 -0.212 0.000 1.249 31 Y HN 0.260 nan 8.280 nan 0.000 0.549 32 G N 2.768 111.226 108.800 -0.571 0.000 2.225 32 G HA2 -0.346 3.615 3.960 0.002 0.000 0.254 32 G HA3 -0.346 3.615 3.960 0.002 0.000 0.254 32 G C 1.224 175.987 174.900 -0.228 0.000 0.988 32 G CA 0.646 45.503 45.100 -0.405 0.000 0.625 32 G HN 0.647 nan 8.290 nan 0.000 0.527 33 S N -0.187 115.391 115.700 -0.203 0.000 2.421 33 S HA 0.205 4.676 4.470 0.002 0.000 0.224 33 S C 0.821 175.168 174.600 -0.421 0.000 1.035 33 S CA 0.617 58.638 58.200 -0.298 0.000 0.953 33 S CB 0.014 63.010 63.200 -0.341 0.000 0.810 33 S HN 0.701 nan 8.310 nan 0.000 0.497 34 H N -0.038 118.996 119.070 -0.059 0.000 2.569 34 H HA 0.533 5.090 4.556 0.002 0.000 0.357 34 H C 0.795 176.088 175.328 -0.058 0.000 1.153 34 H CA 0.139 56.170 56.048 -0.029 0.000 1.193 34 H CB 1.149 30.925 29.762 0.024 0.000 1.602 34 H HN 0.435 nan 8.280 nan 0.000 0.523 35 G N 1.863 110.713 108.800 0.084 0.000 2.750 35 G HA2 -0.295 3.666 3.960 0.002 0.000 0.228 35 G HA3 -0.295 3.666 3.960 0.002 0.000 0.228 35 G C 0.244 175.117 174.900 -0.046 0.000 1.367 35 G CA -0.135 44.969 45.100 0.007 0.000 0.871 35 G HN 0.685 nan 8.290 nan 0.000 0.560 36 N N -0.386 118.278 118.700 -0.060 0.000 2.204 36 N HA 0.134 4.875 4.740 0.002 0.000 0.219 36 N C 1.965 177.421 175.510 -0.089 0.000 1.151 36 N CA 0.651 53.667 53.050 -0.057 0.000 0.867 36 N CB 1.111 39.597 38.487 -0.002 0.000 1.043 36 N HN 0.544 nan 8.380 nan 0.000 0.516 37 V N 1.324 121.157 119.914 -0.134 0.000 2.332 37 V HA -0.226 3.895 4.120 0.002 0.000 0.248 37 V C 2.206 178.210 176.094 -0.150 0.000 1.055 37 V CA 2.309 64.529 62.300 -0.134 0.000 1.038 37 V CB -0.440 31.307 31.823 -0.127 0.000 0.651 37 V HN 0.299 nan 8.190 nan 0.000 0.450 38 A N 0.023 122.646 122.820 -0.330 0.000 1.902 38 A HA -0.210 4.111 4.320 0.002 0.000 0.217 38 A C 2.474 179.992 177.584 -0.109 0.000 1.181 38 A CA 2.805 54.634 52.037 -0.346 0.000 0.623 38 A CB -1.226 17.398 19.000 -0.627 0.000 0.818 38 A HN 0.741 nan 8.150 nan 0.000 0.443 39 T N -2.579 111.918 114.554 -0.095 0.000 2.904 39 T HA -0.076 4.275 4.350 0.002 0.000 0.267 39 T C 1.559 176.263 174.700 0.007 0.000 1.059 39 T CA 1.276 63.354 62.100 -0.037 0.000 1.137 39 T CB -0.248 68.604 68.868 -0.026 0.000 0.879 39 T HN 0.396 nan 8.240 nan 0.000 0.467 40 E N 1.020 121.230 120.200 0.017 0.000 2.110 40 E HA -0.005 4.346 4.350 0.002 0.000 0.193 40 E C 2.110 178.753 176.600 0.072 0.000 0.988 40 E CA 0.595 57.031 56.400 0.060 0.000 0.804 40 E CB -0.467 29.273 29.700 0.067 0.000 0.745 40 E HN 0.392 nan 8.360 nan 0.000 0.458 41 L N 1.435 122.700 121.223 0.069 0.000 2.093 41 L HA -0.187 4.154 4.340 0.002 0.000 0.208 41 L C 2.212 179.161 176.870 0.132 0.000 1.085 41 L CA 1.681 56.600 54.840 0.132 0.000 0.755 41 L CB -0.338 41.825 42.059 0.173 0.000 0.904 41 L HN 0.060 nan 8.230 nan 0.000 0.435 42 Q N -0.947 118.889 119.800 0.061 0.000 2.084 42 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 42 Q C 2.221 178.226 176.000 0.008 0.000 0.978 42 Q CA 1.596 57.393 55.803 -0.009 0.000 0.844 42 Q CB -0.381 28.320 28.738 -0.062 0.000 0.898 42 Q HN 0.659 nan 8.270 nan 0.000 0.426 43 A N -0.096 122.755 122.820 0.051 0.000 2.067 43 A HA -0.189 4.132 4.320 0.002 0.000 0.219 43 A C 1.766 179.459 177.584 0.180 0.000 1.158 43 A CA 0.940 53.025 52.037 0.080 0.000 0.661 43 A CB -0.545 18.508 19.000 0.087 0.000 0.801 43 A HN 0.431 nan 8.150 nan 0.000 0.452 44 Y N 0.434 120.760 120.300 0.044 0.000 2.263 44 Y HA 0.043 4.594 4.550 0.002 0.000 0.292 44 Y C 2.617 178.625 175.900 0.181 0.000 1.130 44 Y CA 0.454 58.608 58.100 0.090 0.000 1.179 44 Y CB -0.647 37.833 38.460 0.033 0.000 0.998 44 Y HN 0.313 nan 8.280 nan 0.000 0.532 45 A N 0.092 122.998 122.820 0.143 0.000 1.898 45 A HA -0.198 4.123 4.320 0.002 0.000 0.216 45 A C 2.345 179.983 177.584 0.089 0.000 1.181 45 A CA 1.812 53.877 52.037 0.048 0.000 0.620 45 A CB -0.674 18.308 19.000 -0.030 0.000 0.819 45 A HN 0.440 nan 8.150 nan 0.000 0.442 46 K N -0.695 119.753 120.400 0.081 0.000 2.097 46 K HA -0.135 4.186 4.320 0.002 0.000 0.206 46 K C 1.891 178.560 176.600 0.114 0.000 1.049 46 K CA 1.509 57.863 56.287 0.112 0.000 0.933 46 K CB -0.270 32.276 32.500 0.077 0.000 0.717 46 K HN 0.334 nan 8.250 nan 0.000 0.442 47 L N 0.982 122.265 121.223 0.099 0.000 2.056 47 L HA -0.139 4.202 4.340 0.002 0.000 0.207 47 L C 1.774 178.619 176.870 -0.042 0.000 1.078 47 L CA 1.937 56.796 54.840 0.032 0.000 0.749 47 L CB -0.609 41.477 42.059 0.046 0.000 0.901 47 L HN 0.254 nan 8.230 nan 0.000 0.433 48 H N -1.549 117.485 119.070 -0.060 0.000 2.387 48 H HA -0.136 4.421 4.556 0.002 0.000 0.299 48 H C 1.893 177.241 175.328 0.033 0.000 1.090 48 H CA 1.851 57.874 56.048 -0.041 0.000 1.332 48 H CB -0.169 29.546 29.762 -0.078 0.000 1.386 48 H HN 0.309 nan 8.280 nan 0.000 0.516 49 L N 1.150 122.489 121.223 0.193 0.000 2.017 49 L HA -0.154 4.187 4.340 0.002 0.000 0.208 49 L C 1.782 178.794 176.870 0.237 0.000 1.073 49 L CA 1.795 56.782 54.840 0.245 0.000 0.745 49 L CB -0.469 41.754 42.059 0.274 0.000 0.894 49 L HN 0.260 nan 8.230 nan 0.000 0.432 50 E N -0.942 119.343 120.200 0.143 0.000 2.051 50 E HA -0.199 4.152 4.350 0.002 0.000 0.192 50 E C 2.184 178.748 176.600 -0.060 0.000 0.991 50 E CA 0.971 57.418 56.400 0.079 0.000 0.799 50 E CB -0.141 29.578 29.700 0.032 0.000 0.748 50 E HN 0.327 nan 8.360 nan 0.000 0.449 51 R N 0.646 121.046 120.500 -0.167 0.000 2.115 51 R HA -0.074 4.267 4.340 0.002 0.000 0.230 51 R C 2.591 178.618 176.300 -0.455 0.000 1.111 51 R CA 1.400 57.212 56.100 -0.479 0.000 0.976 51 R CB -0.915 29.089 30.300 -0.494 0.000 0.870 51 R HN 0.261 nan 8.270 nan 0.000 0.445 52 S N -0.267 115.380 115.700 -0.088 0.000 2.370 52 S HA -0.178 4.293 4.470 0.002 0.000 0.226 52 S C 2.063 176.591 174.600 -0.121 0.000 1.033 52 S CA 1.028 59.234 58.200 0.011 0.000 1.011 52 S CB -0.628 62.634 63.200 0.103 0.000 0.852 52 S HN 0.385 nan 8.310 nan 0.000 0.457 53 Y N 2.147 122.439 120.300 -0.013 0.000 2.314 53 Y HA 0.001 4.552 4.550 0.002 0.000 0.293 53 Y C 2.423 178.237 175.900 -0.143 0.000 1.129 53 Y CA 1.007 59.080 58.100 -0.045 0.000 1.201 53 Y CB -0.178 38.268 38.460 -0.024 0.000 0.999 53 Y HN 0.251 nan 8.280 nan 0.000 0.541 54 D N -0.597 119.664 120.400 -0.233 0.000 2.097 54 D HA -0.212 4.429 4.640 0.002 0.000 0.195 54 D C 1.889 177.954 176.300 -0.392 0.000 0.989 54 D CA 1.595 55.226 54.000 -0.615 0.000 0.827 54 D CB -0.645 39.276 40.800 -1.465 0.000 0.966 54 D HN 0.435 nan 8.370 nan 0.000 0.456 55 Y N 0.270 120.469 120.300 -0.168 0.000 2.224 55 Y HA -0.155 4.397 4.550 0.002 0.000 0.289 55 Y C 2.381 178.359 175.900 0.130 0.000 1.146 55 Y CA -0.202 57.970 58.100 0.121 0.000 1.182 55 Y CB -0.082 38.510 38.460 0.221 0.000 0.983 55 Y HN -0.041 nan 8.280 nan 0.000 0.524 56 L N 0.297 121.644 121.223 0.206 0.000 2.046 56 L HA -0.208 4.133 4.340 0.002 0.000 0.208 56 L C 1.937 178.899 176.870 0.152 0.000 1.077 56 L CA 1.614 56.545 54.840 0.151 0.000 0.747 56 L CB -0.646 41.454 42.059 0.068 0.000 0.896 56 L HN 0.200 nan 8.230 nan 0.000 0.432 57 L N -1.517 119.784 121.223 0.130 0.000 2.093 57 L HA -0.159 4.182 4.340 0.002 0.000 0.208 57 L C 2.459 179.401 176.870 0.121 0.000 1.085 57 L CA 1.166 56.076 54.840 0.117 0.000 0.755 57 L CB -0.652 41.465 42.059 0.097 0.000 0.904 57 L HN 0.205 nan 8.230 nan 0.000 0.435 58 S N -0.027 115.731 115.700 0.097 0.000 2.368 58 S HA -0.135 4.336 4.470 0.002 0.000 0.224 58 S C 2.220 176.910 174.600 0.150 0.000 1.029 58 S CA 1.147 59.316 58.200 -0.053 0.000 0.988 58 S CB -0.216 62.558 63.200 -0.710 0.000 0.838 58 S HN 0.489 nan 8.310 nan 0.000 0.462 59 A N 1.578 124.545 122.820 0.245 0.000 1.902 59 A HA 0.060 4.381 4.320 0.002 0.000 0.217 59 A C 2.333 180.075 177.584 0.264 0.000 1.181 59 A CA 1.762 54.012 52.037 0.354 0.000 0.623 59 A CB -1.048 18.134 19.000 0.302 0.000 0.818 59 A HN 0.514 nan 8.150 nan 0.000 0.443 60 A N -1.474 121.458 122.820 0.186 0.000 1.873 60 A HA -0.103 4.218 4.320 0.002 0.000 0.215 60 A C 2.150 179.795 177.584 0.103 0.000 1.186 60 A CA 1.658 53.774 52.037 0.132 0.000 0.616 60 A CB -0.903 18.163 19.000 0.110 0.000 0.823 60 A HN 0.708 nan 8.150 nan 0.000 0.442 61 Y N -0.455 119.818 120.300 -0.045 0.000 2.165 61 Y HA -0.229 4.322 4.550 0.002 0.000 0.286 61 Y C 1.745 177.481 175.900 -0.272 0.000 1.155 61 Y CA 1.857 59.835 58.100 -0.204 0.000 1.164 61 Y CB -0.520 37.726 38.460 -0.356 0.000 0.978 61 Y HN 0.286 nan 8.280 nan 0.000 0.513 62 F N -0.365 119.595 119.950 0.017 0.000 2.771 62 F HA -0.045 4.483 4.527 0.002 0.000 0.299 62 F C 1.633 177.419 175.800 -0.024 0.000 1.177 62 F CA 0.901 58.886 58.000 -0.025 0.000 1.450 62 F CB -0.269 38.850 39.000 0.199 0.000 1.114 62 F HN 0.100 nan 8.300 nan 0.000 0.587 63 N N 0.392 119.143 118.700 0.084 0.000 2.214 63 N HA -0.012 4.729 4.740 0.002 0.000 0.214 63 N C -0.139 175.371 175.510 -0.000 0.000 1.132 63 N CA -0.232 52.863 53.050 0.075 0.000 0.856 63 N CB -0.359 38.192 38.487 0.106 0.000 1.020 63 N HN 0.200 nan 8.380 nan 0.000 0.509 64 N N -0.447 118.179 118.700 -0.124 0.000 2.424 64 N HA -0.047 4.694 4.740 0.002 0.000 0.257 64 N C 1.112 176.560 175.510 -0.104 0.000 1.250 64 N CA -0.389 52.589 53.050 -0.120 0.000 0.946 64 N CB 0.074 38.414 38.487 -0.245 0.000 1.175 64 N HN 0.202 nan 8.380 nan 0.000 0.477 65 Y N -1.346 118.913 120.300 -0.069 0.000 2.421 65 Y HA -0.024 4.527 4.550 0.002 0.000 0.292 65 Y C 1.487 177.356 175.900 -0.052 0.000 1.136 65 Y CA 0.940 59.014 58.100 -0.044 0.000 1.255 65 Y CB -0.326 38.117 38.460 -0.028 0.000 0.991 65 Y HN 0.582 nan 8.280 nan 0.000 0.552 66 Q N 0.522 119.768 119.800 -0.923 0.000 2.123 66 Q HA -0.060 4.281 4.340 0.002 0.000 0.196 66 Q C 2.316 178.119 176.000 -0.329 0.000 0.958 66 Q CA 1.990 57.393 55.803 -0.666 0.000 0.841 66 Q CB -0.152 28.166 28.738 -0.700 0.000 0.915 66 Q HN 0.711 nan 8.270 nan 0.000 0.455 67 T N -1.204 113.140 114.554 -0.350 0.000 2.770 67 T HA -0.115 4.236 4.350 0.002 0.000 0.258 67 T C 0.961 175.626 174.700 -0.057 0.000 1.039 67 T CA 0.777 62.743 62.100 -0.223 0.000 1.143 67 T CB -0.479 68.137 68.868 -0.420 0.000 0.866 67 T HN 0.278 nan 8.240 nan 0.000 0.428 68 N N 1.550 120.222 118.700 -0.046 0.000 2.699 68 N HA -0.150 4.591 4.740 0.002 0.000 0.256 68 N C -1.181 174.410 175.510 0.134 0.000 0.993 68 N CA 0.210 53.293 53.050 0.054 0.000 0.759 68 N CB -0.737 37.780 38.487 0.050 0.000 0.906 68 N HN 0.360 nan 8.380 nan 0.000 0.541 69 R N 0.505 121.131 120.500 0.211 0.000 2.423 69 R HA 0.406 4.747 4.340 0.002 0.000 0.293 69 R C 1.097 177.565 176.300 0.280 0.000 1.196 69 R CA 0.299 56.567 56.100 0.280 0.000 1.262 69 R CB 0.333 30.830 30.300 0.329 0.000 1.116 69 R HN 0.353 nan 8.270 nan 0.000 0.566 70 A N 1.906 124.841 122.820 0.191 0.000 1.978 70 A HA -0.112 4.209 4.320 0.002 0.000 0.220 70 A C 2.012 179.658 177.584 0.104 0.000 1.170 70 A CA 1.956 54.076 52.037 0.138 0.000 0.636 70 A CB -0.331 18.722 19.000 0.089 0.000 0.810 70 A HN 0.654 nan 8.150 nan 0.000 0.448 71 G N -1.374 107.477 108.800 0.085 0.000 2.394 71 G HA2 -0.086 3.875 3.960 0.002 0.000 0.214 71 G HA3 -0.086 3.875 3.960 0.002 0.000 0.214 71 G C 1.327 176.168 174.900 -0.098 0.000 1.176 71 G CA 0.949 46.012 45.100 -0.061 0.000 0.786 71 G HN 0.418 nan 8.290 nan 0.000 0.533 72 F N 1.244 121.148 119.950 -0.078 0.000 2.171 72 F HA -0.017 4.510 4.527 0.001 0.000 0.300 72 F C 3.093 178.936 175.800 0.073 0.000 1.090 72 F CA 1.373 59.285 58.000 -0.145 0.000 1.293 72 F CB -0.400 38.289 39.000 -0.519 0.000 1.013 72 F HN 0.194 nan 8.300 nan 0.000 0.486 73 S N -0.181 115.730 115.700 0.352 0.000 2.368 73 S HA -0.237 4.234 4.470 0.002 0.000 0.225 73 S C 2.240 176.982 174.600 0.236 0.000 1.030 73 S CA 1.498 59.923 58.200 0.375 0.000 0.999 73 S CB -0.310 63.073 63.200 0.304 0.000 0.844 73 S HN 0.364 nan 8.310 nan 0.000 0.459 74 K N 0.511 120.976 120.400 0.108 0.000 2.097 74 K HA -0.043 4.278 4.320 0.002 0.000 0.206 74 K C 2.248 178.832 176.600 -0.027 0.000 1.049 74 K CA 1.296 57.600 56.287 0.027 0.000 0.933 74 K CB -0.340 32.140 32.500 -0.033 0.000 0.717 74 K HN 0.472 nan 8.250 nan 0.000 0.442 75 L N 0.170 121.330 121.223 -0.106 0.000 2.017 75 L HA -0.163 4.178 4.340 0.002 0.000 0.208 75 L C 1.967 178.684 176.870 -0.256 0.000 1.073 75 L CA 1.516 56.205 54.840 -0.252 0.000 0.745 75 L CB -0.251 41.545 42.059 -0.438 0.000 0.894 75 L HN 0.164 nan 8.230 nan 0.000 0.432 76 F N 0.123 120.072 119.950 -0.002 0.000 2.259 76 F HA -0.178 4.350 4.527 0.002 0.000 0.298 76 F C 2.522 178.349 175.800 0.045 0.000 1.088 76 F CA 1.281 59.301 58.000 0.033 0.000 1.358 76 F CB -0.191 38.932 39.000 0.204 0.000 1.040 76 F HN 0.070 nan 8.300 nan 0.000 0.505 77 K N 1.347 121.878 120.400 0.217 0.000 2.097 77 K HA -0.191 4.130 4.320 0.002 0.000 0.205 77 K C 1.951 178.594 176.600 0.072 0.000 1.050 77 K CA 1.498 57.870 56.287 0.140 0.000 0.938 77 K CB -0.297 32.266 32.500 0.106 0.000 0.718 77 K HN 0.115 nan 8.250 nan 0.000 0.442 78 K N 0.146 120.556 120.400 0.015 0.000 2.057 78 K HA -0.063 4.258 4.320 0.002 0.000 0.206 78 K C 2.012 178.601 176.600 -0.018 0.000 1.050 78 K CA 1.336 57.613 56.287 -0.016 0.000 0.935 78 K CB -0.142 32.320 32.500 -0.062 0.000 0.715 78 K HN 0.159 nan 8.250 nan 0.000 0.439 79 L N 0.553 121.723 121.223 -0.090 0.000 2.083 79 L HA -0.185 4.156 4.340 0.002 0.000 0.209 79 L C 2.704 179.642 176.870 0.114 0.000 1.083 79 L CA 1.358 56.105 54.840 -0.156 0.000 0.752 79 L CB -0.540 41.119 42.059 -0.666 0.000 0.899 79 L HN 0.317 nan 8.230 nan 0.000 0.433 80 S N -0.236 115.585 115.700 0.202 0.000 2.355 80 S HA -0.199 4.272 4.470 0.002 0.000 0.222 80 S C 1.636 176.346 174.600 0.182 0.000 1.031 80 S CA 1.614 59.974 58.200 0.267 0.000 0.993 80 S CB -0.170 63.140 63.200 0.184 0.000 0.859 80 S HN 0.391 nan 8.310 nan 0.000 0.453 81 D N 1.130 121.604 120.400 0.123 0.000 2.117 81 D HA -0.080 4.561 4.640 0.002 0.000 0.197 81 D C 2.069 178.474 176.300 0.175 0.000 0.987 81 D CA 1.206 55.285 54.000 0.132 0.000 0.829 81 D CB -0.429 40.417 40.800 0.077 0.000 0.961 81 D HN 0.643 nan 8.370 nan 0.000 0.460 82 E N 0.594 120.873 120.200 0.132 0.000 2.072 82 E HA -0.089 4.262 4.350 0.002 0.000 0.191 82 E C 2.101 178.803 176.600 0.169 0.000 0.985 82 E CA 0.965 57.433 56.400 0.112 0.000 0.801 82 E CB -0.048 29.695 29.700 0.072 0.000 0.750 82 E HN 0.191 nan 8.360 nan 0.000 0.452 83 A N 1.645 124.619 122.820 0.257 0.000 1.969 83 A HA -0.166 4.155 4.320 0.002 0.000 0.218 83 A C 1.881 179.624 177.584 0.265 0.000 1.169 83 A CA 0.811 53.048 52.037 0.333 0.000 0.635 83 A CB -0.890 18.329 19.000 0.365 0.000 0.810 83 A HN 0.568 nan 8.150 nan 0.000 0.445 84 W N 0.648 121.981 121.300 0.054 0.000 2.379 84 W HA -0.150 4.511 4.660 0.002 0.000 0.307 84 W C 2.369 178.905 176.519 0.028 0.000 1.200 84 W CA 1.790 59.141 57.345 0.011 0.000 1.297 84 W CB -0.390 29.041 29.460 -0.048 0.000 1.140 84 W HN 0.410 nan 8.180 nan 0.000 0.507 85 S N 0.906 116.655 115.700 0.081 0.000 2.382 85 S HA -0.174 4.297 4.470 0.002 0.000 0.228 85 S C 1.874 176.406 174.600 -0.113 0.000 1.027 85 S CA 1.404 59.577 58.200 -0.045 0.000 0.991 85 S CB -0.323 62.903 63.200 0.042 0.000 0.823 85 S HN 0.086 nan 8.310 nan 0.000 0.469 86 K N 0.760 121.109 120.400 -0.086 0.000 2.148 86 K HA 0.021 4.342 4.320 0.002 0.000 0.204 86 K C 2.215 178.711 176.600 -0.172 0.000 1.050 86 K CA 1.348 57.542 56.287 -0.154 0.000 0.942 86 K CB -1.290 31.058 32.500 -0.253 0.000 0.724 86 K HN 0.426 nan 8.250 nan 0.000 0.446 87 T N 2.054 116.506 114.554 -0.170 0.000 2.684 87 T HA -0.085 4.266 4.350 0.002 0.000 0.267 87 T C 2.053 176.647 174.700 -0.176 0.000 1.036 87 T CA 1.203 63.210 62.100 -0.156 0.000 1.148 87 T CB -0.170 68.589 68.868 -0.182 0.000 0.863 87 T HN 0.134 nan 8.240 nan 0.000 0.436 88 I N 0.904 121.306 120.570 -0.280 0.000 2.252 88 I HA -0.146 4.025 4.170 0.002 0.000 0.245 88 I C 2.444 178.515 176.117 -0.076 0.000 1.102 88 I CA 1.332 62.508 61.300 -0.207 0.000 1.385 88 I CB -0.339 37.496 38.000 -0.276 0.000 1.064 88 I HN 0.222 nan 8.210 nan 0.000 0.414 89 D N 1.251 121.626 120.400 -0.042 0.000 2.117 89 D HA -0.175 4.466 4.640 0.002 0.000 0.197 89 D C 2.139 178.533 176.300 0.156 0.000 0.987 89 D CA 1.384 55.422 54.000 0.062 0.000 0.829 89 D CB 0.021 40.868 40.800 0.079 0.000 0.961 89 D HN 0.269 nan 8.370 nan 0.000 0.460 90 I N 0.076 120.740 120.570 0.157 0.000 2.252 90 I HA -0.192 3.979 4.170 0.002 0.000 0.245 90 I C 2.260 178.438 176.117 0.101 0.000 1.102 90 I CA 0.611 62.036 61.300 0.208 0.000 1.385 90 I CB -0.175 37.901 38.000 0.125 0.000 1.064 90 I HN 0.121 nan 8.210 nan 0.000 0.414 91 I N 0.768 121.348 120.570 0.018 0.000 2.208 91 I HA -0.319 3.852 4.170 0.002 0.000 0.245 91 I C 2.447 178.559 176.117 -0.009 0.000 1.097 91 I CA 1.598 62.884 61.300 -0.024 0.000 1.363 91 I CB -0.344 37.635 38.000 -0.034 0.000 1.051 91 I HN 0.170 nan 8.210 nan 0.000 0.413 92 K N -0.601 119.800 120.400 0.002 0.000 2.148 92 K HA -0.224 4.097 4.320 0.002 0.000 0.204 92 K C 2.107 178.669 176.600 -0.063 0.000 1.050 92 K CA 1.340 57.614 56.287 -0.021 0.000 0.942 92 K CB -0.264 32.230 32.500 -0.011 0.000 0.724 92 K HN 0.339 nan 8.250 nan 0.000 0.446 93 H N 0.299 119.294 119.070 -0.125 0.000 2.357 93 H HA -0.038 4.519 4.556 0.002 0.000 0.301 93 H C 1.833 177.040 175.328 -0.202 0.000 1.082 93 H CA 1.195 57.089 56.048 -0.256 0.000 1.342 93 H CB 0.108 29.573 29.762 -0.495 0.000 1.389 93 H HN -0.124 nan 8.280 nan 0.000 0.511 94 V N 0.206 120.119 119.914 -0.002 0.000 2.287 94 V HA -0.315 3.806 4.120 0.002 0.000 0.248 94 V C 2.627 178.678 176.094 -0.072 0.000 1.053 94 V CA 2.371 64.675 62.300 0.007 0.000 1.027 94 V CB -0.869 30.972 31.823 0.030 0.000 0.646 94 V HN 0.799 nan 8.190 nan 0.000 0.447 95 T N -1.893 112.611 114.554 -0.082 0.000 2.942 95 T HA -0.197 4.154 4.350 0.002 0.000 0.265 95 T C 1.832 176.450 174.700 -0.136 0.000 1.062 95 T CA 1.422 63.474 62.100 -0.081 0.000 1.139 95 T CB -0.260 68.578 68.868 -0.050 0.000 0.883 95 T HN 0.472 nan 8.240 nan 0.000 0.468 96 K N 0.869 121.139 120.400 -0.217 0.000 2.097 96 K HA -0.052 4.269 4.320 0.002 0.000 0.206 96 K C 1.988 178.415 176.600 -0.289 0.000 1.049 96 K CA 0.803 56.931 56.287 -0.264 0.000 0.933 96 K CB 0.042 32.300 32.500 -0.404 0.000 0.717 96 K HN 0.066 nan 8.250 nan 0.000 0.442 97 R N -0.368 119.882 120.500 -0.417 0.000 2.325 97 R HA 0.074 4.415 4.340 0.002 0.000 0.214 97 R C 0.801 176.912 176.300 -0.315 0.000 0.961 97 R CA 0.768 56.547 56.100 -0.536 0.000 1.086 97 R CB 0.033 29.647 30.300 -1.143 0.000 1.037 97 R HN 0.575 nan 8.270 nan 0.000 0.493 98 G N 1.129 109.843 108.800 -0.142 0.000 2.141 98 G HA2 -0.269 3.692 3.960 0.002 0.000 0.242 98 G HA3 -0.269 3.692 3.960 0.002 0.000 0.242 98 G C -0.084 174.834 174.900 0.029 0.000 0.982 98 G CA 0.423 45.504 45.100 -0.032 0.000 0.662 98 G HN 0.415 nan 8.290 nan 0.000 0.527 99 D N 0.366 120.796 120.400 0.049 0.000 2.569 99 D HA 0.720 5.361 4.640 0.002 0.000 0.266 99 D C 0.429 176.749 176.300 0.032 0.000 1.164 99 D CA -0.220 53.835 54.000 0.091 0.000 1.071 99 D CB 0.851 41.782 40.800 0.218 0.000 1.183 99 D HN 0.491 nan 8.370 nan 0.000 0.613 100 K N -0.080 120.332 120.400 0.021 0.000 2.422 100 K HA 0.518 4.839 4.320 0.002 0.000 0.251 100 K C -0.848 175.733 176.600 -0.031 0.000 0.933 100 K CA -1.009 55.277 56.287 -0.001 0.000 0.798 100 K CB 1.918 34.422 32.500 0.008 0.000 1.238 100 K HN 0.258 nan 8.250 nan 0.000 0.428 101 M N 3.022 122.581 119.600 -0.068 0.000 2.228 101 M HA 0.207 4.688 4.480 0.002 0.000 0.351 101 M C -0.985 175.199 176.300 -0.194 0.000 1.233 101 M CA 0.055 55.238 55.300 -0.194 0.000 1.129 101 M CB 0.384 32.791 32.600 -0.321 0.000 1.604 101 M HN 0.763 nan 8.290 nan 0.000 0.457 102 N N 4.252 122.811 118.700 -0.235 0.000 2.483 102 N HA 0.245 4.986 4.740 0.002 0.000 0.267 102 N C -0.855 174.540 175.510 -0.192 0.000 0.998 102 N CA -0.360 52.621 53.050 -0.115 0.000 0.918 102 N CB 0.238 38.688 38.487 -0.062 0.000 1.215 102 N HN 0.646 nan 8.380 nan 0.000 0.500 103 F N 0.606 120.547 119.950 -0.015 0.000 2.771 103 F HA 0.107 4.635 4.527 0.002 0.000 0.299 103 F C 1.556 177.322 175.800 -0.057 0.000 1.177 103 F CA 0.298 58.288 58.000 -0.018 0.000 1.450 103 F CB 0.297 39.300 39.000 0.004 0.000 1.114 103 F HN 0.436 nan 8.300 nan 0.000 0.587 104 D N -0.196 120.219 120.400 0.025 0.000 2.462 104 D HA 0.016 4.657 4.640 0.002 0.000 0.221 104 D C 0.251 176.346 176.300 -0.341 0.000 1.173 104 D CA 0.070 54.001 54.000 -0.115 0.000 0.831 104 D CB 0.031 40.808 40.800 -0.038 0.000 1.001 104 D HN 0.077 nan 8.370 nan 0.000 0.499 105 Q N 0.733 120.388 119.800 -0.241 0.000 2.304 105 Q HA 0.093 4.434 4.340 0.002 0.000 0.260 105 Q C -0.728 175.096 176.000 -0.295 0.000 0.965 105 Q CA 0.190 55.859 55.803 -0.223 0.000 0.898 105 Q CB 0.346 29.020 28.738 -0.106 0.000 1.196 105 Q HN 0.152 nan 8.270 nan 0.000 0.402 106 H N 1.338 120.425 119.070 0.029 0.000 2.502 106 H HA 0.363 4.920 4.556 0.002 0.000 0.338 106 H C -0.556 174.790 175.328 0.030 0.000 1.155 106 H CA -0.504 55.561 56.048 0.029 0.000 1.237 106 H CB 1.880 31.656 29.762 0.022 0.000 1.534 106 H HN 0.684 nan 8.280 nan 0.000 0.523 107 S N -0.117 115.681 115.700 0.163 0.000 2.610 107 S HA 0.082 4.553 4.470 0.002 0.000 0.273 107 S C 1.273 175.912 174.600 0.064 0.000 1.274 107 S CA -0.043 58.214 58.200 0.095 0.000 1.023 107 S CB 0.609 63.840 63.200 0.051 0.000 0.962 107 S HN 0.785 nan 8.310 nan 0.000 0.523 108 T N 1.854 116.445 114.554 0.061 0.000 3.057 108 T HA 0.186 4.537 4.350 0.002 0.000 0.254 108 T C 0.984 175.637 174.700 -0.079 0.000 1.094 108 T CA 0.020 62.144 62.100 0.039 0.000 1.088 108 T CB -0.310 68.630 68.868 0.120 0.000 0.934 108 T HN 0.615 nan 8.240 nan 0.000 0.497 109 M N 2.656 122.093 119.600 -0.272 0.000 2.356 109 M HA 0.134 4.615 4.480 0.002 0.000 0.348 109 M C -0.645 175.508 176.300 -0.245 0.000 1.595 109 M CA 0.088 55.073 55.300 -0.525 0.000 1.095 109 M CB 0.084 32.180 32.600 -0.840 0.000 1.963 109 M HN 0.051 nan 8.290 nan 0.000 0.459 110 K N 4.969 125.261 120.400 -0.181 0.000 2.307 110 K HA 0.143 4.464 4.320 0.002 0.000 0.285 110 K C 0.158 176.700 176.600 -0.097 0.000 1.073 110 K CA 0.282 56.507 56.287 -0.103 0.000 0.996 110 K CB -0.370 32.089 32.500 -0.068 0.000 0.994 110 K HN 0.719 nan 8.250 nan 0.000 0.452 111 T N 1.192 115.698 114.554 -0.079 0.000 2.812 111 T HA 0.472 4.823 4.350 0.002 0.000 0.282 111 T C 0.289 174.966 174.700 -0.038 0.000 0.990 111 T CA -0.830 61.234 62.100 -0.060 0.000 0.960 111 T CB 0.660 69.494 68.868 -0.057 0.000 0.948 111 T HN 0.562 nan 8.240 nan 0.000 0.438 112 E N 0.782 120.964 120.200 -0.030 0.000 2.461 112 E HA 0.555 4.906 4.350 0.002 0.000 0.263 112 E C 0.475 177.066 176.600 -0.015 0.000 1.143 112 E CA 0.273 56.660 56.400 -0.022 0.000 0.994 112 E CB -0.204 29.485 29.700 -0.017 0.000 0.973 112 E HN 1.357 nan 8.360 nan 0.000 0.457 113 R N -0.097 120.395 120.500 -0.013 0.000 2.215 113 R HA 0.677 5.018 4.340 0.002 0.000 0.336 113 R C 0.213 176.512 176.300 -0.001 0.000 0.996 113 R CA -0.052 56.045 56.100 -0.006 0.000 0.847 113 R CB -0.129 30.164 30.300 -0.011 0.000 1.127 113 R HN 1.354 nan 8.270 nan 0.000 0.465 114 K N 2.928 123.334 120.400 0.009 0.000 2.640 114 K HA 0.446 4.767 4.320 0.002 0.000 0.245 114 K C -0.717 175.900 176.600 0.027 0.000 0.962 114 K CA -0.845 55.447 56.287 0.009 0.000 0.896 114 K CB 0.691 33.194 32.500 0.005 0.000 1.147 114 K HN 0.767 nan 8.250 nan 0.000 0.445 115 N N 1.233 119.945 118.700 0.020 0.000 2.407 115 N HA 0.016 4.757 4.740 0.002 0.000 0.250 115 N C -0.564 174.984 175.510 0.063 0.000 1.236 115 N CA 0.243 53.319 53.050 0.042 0.000 0.879 115 N CB 0.419 38.917 38.487 0.018 0.000 1.088 115 N HN 0.688 nan 8.380 nan 0.000 0.450 116 Y N 1.143 121.425 120.300 -0.031 0.000 2.350 116 Y HA 0.134 4.686 4.550 0.002 0.000 0.340 116 Y C 0.400 176.267 175.900 -0.054 0.000 1.006 116 Y CA -0.573 57.507 58.100 -0.034 0.000 1.166 116 Y CB 0.536 38.974 38.460 -0.036 0.000 1.168 116 Y HN 0.430 nan 8.280 nan 0.000 0.502 117 T N 2.329 116.731 114.554 -0.254 0.000 2.794 117 T HA 0.623 4.974 4.350 0.002 0.000 0.280 117 T C 0.634 175.147 174.700 -0.312 0.000 0.987 117 T CA -0.340 61.646 62.100 -0.190 0.000 0.993 117 T CB 1.746 70.489 68.868 -0.207 0.000 0.939 117 T HN 0.752 nan 8.240 nan 0.000 0.449 118 A N 2.210 124.925 122.820 -0.175 0.000 2.021 118 A HA 0.232 4.553 4.320 0.002 0.000 0.216 118 A C 0.802 177.996 177.584 -0.650 0.000 1.163 118 A CA 0.179 52.081 52.037 -0.226 0.000 0.676 118 A CB -0.431 18.533 19.000 -0.060 0.000 0.818 118 A HN 0.828 nan 8.150 nan 0.000 0.453 119 E N 2.214 121.940 120.200 -0.790 0.000 1.932 119 E HA 0.308 4.659 4.350 0.002 0.000 0.275 119 E C -0.776 175.370 176.600 -0.756 0.000 1.159 119 E CA 0.005 55.601 56.400 -1.340 0.000 0.905 119 E CB 0.103 29.322 29.700 -0.802 0.000 1.059 119 E HN 0.393 nan 8.360 nan 0.000 0.400 120 N N 1.594 119.914 118.700 -0.634 0.000 2.416 120 N HA 0.175 4.916 4.740 0.002 0.000 0.276 120 N C -0.644 174.880 175.510 0.022 0.000 1.261 120 N CA -0.749 52.146 53.050 -0.257 0.000 0.790 120 N CB 1.222 39.599 38.487 -0.182 0.000 1.554 120 N HN 0.538 nan 8.380 nan 0.000 0.481 121 H N -0.355 118.772 119.070 0.094 0.000 2.597 121 H HA 0.278 4.835 4.556 0.002 0.000 0.370 121 H C 0.047 175.508 175.328 0.222 0.000 1.281 121 H CA -0.119 56.015 56.048 0.143 0.000 1.422 121 H CB 1.208 31.012 29.762 0.071 0.000 1.524 121 H HN 0.399 nan 8.280 nan 0.000 0.607 122 E N 0.165 120.579 120.200 0.357 0.000 2.070 122 E HA -0.183 4.168 4.350 0.002 0.000 0.197 122 E C 2.138 178.937 176.600 0.333 0.000 1.004 122 E CA 1.463 57.940 56.400 0.127 0.000 0.805 122 E CB -0.210 29.354 29.700 -0.226 0.000 0.744 122 E HN 0.538 nan 8.360 nan 0.000 0.451 123 L N 1.256 122.728 121.223 0.415 0.000 2.046 123 L HA -0.169 4.172 4.340 0.002 0.000 0.208 123 L C 1.807 178.826 176.870 0.248 0.000 1.077 123 L CA 1.876 56.906 54.840 0.317 0.000 0.747 123 L CB -0.385 41.835 42.059 0.268 0.000 0.896 123 L HN 0.099 nan 8.230 nan 0.000 0.432 124 E N -0.383 119.886 120.200 0.115 0.000 2.085 124 E HA -0.244 4.107 4.350 0.002 0.000 0.194 124 E C 2.162 178.784 176.600 0.037 0.000 0.994 124 E CA 1.237 57.563 56.400 -0.123 0.000 0.801 124 E CB -0.332 29.034 29.700 -0.556 0.000 0.743 124 E HN 0.672 nan 8.360 nan 0.000 0.453 125 A N 1.095 124.021 122.820 0.176 0.000 1.902 125 A HA -0.157 4.164 4.320 0.002 0.000 0.217 125 A C 2.191 180.058 177.584 0.471 0.000 1.181 125 A CA 1.074 53.331 52.037 0.367 0.000 0.623 125 A CB -0.606 18.779 19.000 0.642 0.000 0.818 125 A HN 0.129 nan 8.150 nan 0.000 0.443 126 L N -0.866 120.592 121.223 0.392 0.000 2.093 126 L HA -0.163 4.178 4.340 0.002 0.000 0.208 126 L C 3.082 180.073 176.870 0.201 0.000 1.085 126 L CA 0.929 55.944 54.840 0.291 0.000 0.755 126 L CB -0.545 41.674 42.059 0.266 0.000 0.904 126 L HN 0.439 nan 8.230 nan 0.000 0.435 127 A N 0.157 123.074 122.820 0.163 0.000 1.902 127 A HA -0.253 4.069 4.320 0.002 0.000 0.217 127 A C 2.314 179.962 177.584 0.107 0.000 1.181 127 A CA 1.988 54.088 52.037 0.104 0.000 0.623 127 A CB -0.367 18.676 19.000 0.071 0.000 0.818 127 A HN 0.207 nan 8.150 nan 0.000 0.443 128 K N 0.055 120.527 120.400 0.121 0.000 2.097 128 K HA 0.085 4.406 4.320 0.002 0.000 0.205 128 K C 1.999 178.757 176.600 0.264 0.000 1.050 128 K CA 1.446 57.804 56.287 0.118 0.000 0.938 128 K CB -0.532 31.957 32.500 -0.018 0.000 0.718 128 K HN 0.325 nan 8.250 nan 0.000 0.442 129 A N 0.588 123.620 122.820 0.353 0.000 1.902 129 A HA -0.125 4.196 4.320 0.002 0.000 0.217 129 A C 2.085 179.786 177.584 0.194 0.000 1.181 129 A CA 1.608 53.867 52.037 0.369 0.000 0.623 129 A CB -0.748 18.370 19.000 0.197 0.000 0.818 129 A HN 0.353 nan 8.150 nan 0.000 0.443 130 L N 0.223 121.520 121.223 0.124 0.000 2.017 130 L HA -0.182 4.159 4.340 0.002 0.000 0.208 130 L C 1.699 178.605 176.870 0.061 0.000 1.073 130 L CA 2.619 57.496 54.840 0.062 0.000 0.745 130 L CB -0.727 41.358 42.059 0.043 0.000 0.894 130 L HN 0.353 nan 8.230 nan 0.000 0.432 131 D N -0.801 119.646 120.400 0.079 0.000 2.123 131 D HA -0.183 4.458 4.640 0.002 0.000 0.196 131 D C 2.175 178.518 176.300 0.072 0.000 0.992 131 D CA 2.103 56.138 54.000 0.058 0.000 0.833 131 D CB -0.427 40.408 40.800 0.057 0.000 0.954 131 D HN 0.593 nan 8.370 nan 0.000 0.455 132 T N -1.259 113.384 114.554 0.149 0.000 2.867 132 T HA -0.113 4.238 4.350 0.002 0.000 0.268 132 T C 1.795 176.558 174.700 0.105 0.000 1.057 132 T CA 0.749 62.945 62.100 0.160 0.000 1.136 132 T CB -0.045 69.002 68.868 0.298 0.000 0.874 132 T HN -0.028 nan 8.240 nan 0.000 0.466 133 Q N 1.239 121.098 119.800 0.100 0.000 2.123 133 Q HA 0.073 4.414 4.340 0.002 0.000 0.199 133 Q C 2.363 178.292 176.000 -0.118 0.000 0.966 133 Q CA 1.119 56.922 55.803 -0.000 0.000 0.845 133 Q CB -0.211 28.530 28.738 0.005 0.000 0.907 133 Q HN 0.622 nan 8.270 nan 0.000 0.439 134 K N 0.767 121.119 120.400 -0.080 0.000 2.097 134 K HA -0.175 4.146 4.320 0.002 0.000 0.206 134 K C 2.016 178.528 176.600 -0.147 0.000 1.049 134 K CA 1.108 57.318 56.287 -0.128 0.000 0.933 134 K CB -0.013 32.440 32.500 -0.078 0.000 0.717 134 K HN 0.268 nan 8.250 nan 0.000 0.442 135 E N 1.255 121.404 120.200 -0.085 0.000 2.072 135 E HA -0.173 4.178 4.350 0.002 0.000 0.191 135 E C 1.998 178.549 176.600 -0.080 0.000 0.985 135 E CA 0.763 57.121 56.400 -0.070 0.000 0.801 135 E CB 0.022 29.706 29.700 -0.026 0.000 0.750 135 E HN 0.208 nan 8.360 nan 0.000 0.452 136 L N 0.462 121.622 121.223 -0.104 0.000 2.083 136 L HA -0.168 4.173 4.340 0.002 0.000 0.209 136 L C 2.675 179.454 176.870 -0.152 0.000 1.083 136 L CA 1.136 55.934 54.840 -0.070 0.000 0.752 136 L CB -0.430 41.526 42.059 -0.172 0.000 0.899 136 L HN 0.235 nan 8.230 nan 0.000 0.433 137 A N -0.213 122.329 122.820 -0.464 0.000 1.898 137 A HA -0.195 4.126 4.320 0.002 0.000 0.216 137 A C 2.152 179.486 177.584 -0.416 0.000 1.181 137 A CA 1.489 53.231 52.037 -0.491 0.000 0.620 137 A CB -0.375 18.323 19.000 -0.502 0.000 0.819 137 A HN 0.436 nan 8.150 nan 0.000 0.442 138 E N -1.035 118.949 120.200 -0.359 0.000 2.208 138 E HA -0.161 4.190 4.350 0.002 0.000 0.193 138 E C 2.198 178.766 176.600 -0.052 0.000 0.988 138 E CA 0.895 57.132 56.400 -0.272 0.000 0.828 138 E CB -0.059 29.541 29.700 -0.167 0.000 0.763 138 E HN 0.461 nan 8.360 nan 0.000 0.478 139 R N 1.254 121.720 120.500 -0.057 0.000 2.092 139 R HA -0.049 4.292 4.340 0.002 0.000 0.231 139 R C 1.990 178.203 176.300 -0.145 0.000 1.119 139 R CA 1.488 57.553 56.100 -0.058 0.000 0.970 139 R CB -0.503 29.777 30.300 -0.034 0.000 0.864 139 R HN 0.123 nan 8.270 nan 0.000 0.440 140 A N -0.250 122.489 122.820 -0.135 0.000 1.933 140 A HA -0.096 4.225 4.320 0.002 0.000 0.218 140 A C 1.904 179.618 177.584 0.216 0.000 1.175 140 A CA 1.249 53.239 52.037 -0.079 0.000 0.628 140 A CB -0.712 18.431 19.000 0.239 0.000 0.814 140 A HN 0.341 nan 8.150 nan 0.000 0.444 141 F N -1.449 118.517 119.950 0.026 0.000 2.134 141 F HA -0.131 4.397 4.527 0.002 0.000 0.299 141 F C 2.193 178.038 175.800 0.075 0.000 1.097 141 F CA 0.747 58.766 58.000 0.032 0.000 1.264 141 F CB -1.347 37.673 39.000 0.032 0.000 1.001 141 F HN 0.470 nan 8.300 nan 0.000 0.479 142 Y N 0.568 120.961 120.300 0.156 0.000 2.145 142 Y HA -0.195 4.356 4.550 0.002 0.000 0.286 142 Y C 2.315 178.228 175.900 0.021 0.000 1.145 142 Y CA 1.572 59.709 58.100 0.061 0.000 1.148 142 Y CB -0.611 37.854 38.460 0.008 0.000 0.981 142 Y HN 0.002 nan 8.280 nan 0.000 0.507 143 I N -0.632 119.925 120.570 -0.022 0.000 2.286 143 I HA -0.336 3.835 4.170 0.002 0.000 0.248 143 I C 2.589 178.650 176.117 -0.094 0.000 1.115 143 I CA 1.619 62.839 61.300 -0.134 0.000 1.392 143 I CB -0.704 37.207 38.000 -0.148 0.000 1.065 143 I HN 0.368 nan 8.210 nan 0.000 0.418 144 H N 1.863 120.875 119.070 -0.096 0.000 2.321 144 H HA -0.182 4.375 4.556 0.002 0.000 0.300 144 H C 2.373 177.635 175.328 -0.110 0.000 1.087 144 H CA 1.858 57.859 56.048 -0.078 0.000 1.319 144 H CB 0.011 29.747 29.762 -0.044 0.000 1.379 144 H HN 0.218 nan 8.280 nan 0.000 0.501 145 R N 0.306 120.842 120.500 0.059 0.000 2.092 145 R HA -0.139 4.202 4.340 0.002 0.000 0.231 145 R C 2.300 178.515 176.300 -0.140 0.000 1.119 145 R CA 1.675 57.762 56.100 -0.023 0.000 0.970 145 R CB -0.020 30.258 30.300 -0.037 0.000 0.864 145 R HN 0.212 nan 8.270 nan 0.000 0.440 146 E N 0.260 120.306 120.200 -0.257 0.000 2.153 146 E HA -0.104 4.247 4.350 0.002 0.000 0.194 146 E C 1.497 177.995 176.600 -0.170 0.000 0.988 146 E CA 1.568 57.809 56.400 -0.264 0.000 0.811 146 E CB -0.077 29.394 29.700 -0.381 0.000 0.746 146 E HN 0.437 nan 8.360 nan 0.000 0.466 147 A N -0.663 122.052 122.820 -0.176 0.000 2.067 147 A HA -0.019 4.302 4.320 0.002 0.000 0.217 147 A C 1.981 179.451 177.584 -0.191 0.000 1.156 147 A CA 1.705 53.638 52.037 -0.174 0.000 0.683 147 A CB -0.247 18.631 19.000 -0.203 0.000 0.808 147 A HN 0.364 nan 8.150 nan 0.000 0.455 148 T N -5.767 108.687 114.554 -0.166 0.000 3.144 148 T HA 0.417 4.768 4.350 0.002 0.000 0.290 148 T C 0.874 175.602 174.700 0.047 0.000 0.966 148 T CA 0.208 62.266 62.100 -0.070 0.000 0.907 148 T CB 0.264 69.034 68.868 -0.163 0.000 1.152 148 T HN 0.384 nan 8.240 nan 0.000 0.532 149 R N -0.219 120.276 120.500 -0.007 0.000 2.880 149 R HA 0.258 4.599 4.340 0.002 0.000 0.156 149 R C 0.852 177.131 176.300 -0.035 0.000 0.884 149 R CA 0.196 56.292 56.100 -0.007 0.000 1.623 149 R CB 0.094 30.393 30.300 -0.003 0.000 1.687 149 R HN 0.052 nan 8.270 nan 0.000 0.538 150 N N 0.427 119.092 118.700 -0.058 0.000 2.331 150 N HA -0.038 4.703 4.740 0.002 0.000 0.180 150 N C 0.029 175.502 175.510 -0.061 0.000 1.019 150 N CA 0.893 53.906 53.050 -0.062 0.000 0.881 150 N CB 0.380 38.813 38.487 -0.090 0.000 0.972 150 N HN -0.019 nan 8.380 nan 0.000 0.435 151 S N 0.023 115.684 115.700 -0.064 0.000 2.498 151 S HA 0.197 4.668 4.470 0.002 0.000 0.317 151 S C 0.833 175.356 174.600 -0.129 0.000 1.090 151 S CA -0.630 57.525 58.200 -0.075 0.000 1.089 151 S CB 1.792 64.972 63.200 -0.034 0.000 0.997 151 S HN -0.002 nan 8.310 nan 0.000 0.470 152 Q N 2.931 122.588 119.800 -0.239 0.000 2.152 152 Q HA -0.142 4.199 4.340 0.002 0.000 0.206 152 Q C 0.881 176.612 176.000 -0.449 0.000 0.985 152 Q CA 2.119 57.695 55.803 -0.380 0.000 0.863 152 Q CB -0.187 28.219 28.738 -0.554 0.000 0.904 152 Q HN 0.854 nan 8.270 nan 0.000 0.422 153 H N -1.325 117.663 119.070 -0.138 0.000 2.551 153 H HA 0.247 4.804 4.556 0.002 0.000 0.271 153 H C -0.458 174.752 175.328 -0.196 0.000 0.984 153 H CA -0.075 55.820 56.048 -0.255 0.000 1.164 153 H CB 0.327 29.758 29.762 -0.551 0.000 1.437 153 H HN 0.143 nan 8.280 nan 0.000 0.550 154 L N 0.985 122.203 121.223 -0.009 0.000 2.349 154 L HA 0.372 4.713 4.340 0.002 0.000 0.278 154 L C -1.314 175.603 176.870 0.079 0.000 0.996 154 L CA -0.803 54.064 54.840 0.045 0.000 0.825 154 L CB 1.529 43.611 42.059 0.038 0.000 1.243 154 L HN -0.007 nan 8.230 nan 0.000 0.412 155 H N 3.500 122.560 119.070 -0.017 0.000 3.172 155 H HA 0.470 5.027 4.556 0.002 0.000 0.322 155 H C -1.720 173.604 175.328 -0.006 0.000 1.003 155 H CA -0.366 55.667 56.048 -0.026 0.000 1.466 155 H CB 0.902 30.651 29.762 -0.021 0.000 1.673 155 H HN 0.650 nan 8.280 nan 0.000 0.512 156 D N 6.781 126.985 120.400 -0.326 0.000 2.404 156 D HA 0.162 4.803 4.640 0.002 0.000 0.267 156 D C -2.014 174.115 176.300 -0.284 0.000 1.194 156 D CA -1.812 52.061 54.000 -0.212 0.000 0.910 156 D CB 1.863 42.629 40.800 -0.057 0.000 1.090 156 D HN 0.403 nan 8.370 nan 0.000 0.511 157 P HA -0.058 nan 4.420 nan 0.000 0.233 157 P C 1.062 178.325 177.300 -0.062 0.000 1.167 157 P CA 0.258 63.229 63.100 -0.216 0.000 0.770 157 P CB 0.825 32.440 31.700 -0.142 0.000 0.837 158 E N 0.582 120.774 120.200 -0.013 0.000 2.046 158 E HA -0.105 4.247 4.350 0.002 0.000 0.190 158 E C 1.927 178.587 176.600 0.100 0.000 0.982 158 E CA 0.869 57.310 56.400 0.067 0.000 0.800 158 E CB -0.277 29.470 29.700 0.078 0.000 0.756 158 E HN 0.084 nan 8.360 nan 0.000 0.449 159 I N 1.343 121.951 120.570 0.063 0.000 2.226 159 I HA -0.201 3.970 4.170 0.002 0.000 0.245 159 I C 2.567 178.721 176.117 0.062 0.000 1.100 159 I CA 1.141 62.505 61.300 0.107 0.000 1.374 159 I CB -1.625 36.431 38.000 0.093 0.000 1.057 159 I HN 0.026 nan 8.210 nan 0.000 0.413 160 A N 0.374 123.146 122.820 -0.081 0.000 1.883 160 A HA -0.290 4.031 4.320 0.002 0.000 0.217 160 A C 2.304 179.924 177.584 0.059 0.000 1.186 160 A CA 2.149 54.075 52.037 -0.184 0.000 0.624 160 A CB -0.731 17.993 19.000 -0.460 0.000 0.822 160 A HN 0.456 nan 8.150 nan 0.000 0.444 161 Q N -1.669 118.174 119.800 0.072 0.000 2.119 161 Q HA -0.194 4.147 4.340 0.002 0.000 0.201 161 Q C 1.831 177.927 176.000 0.160 0.000 0.972 161 Q CA 2.106 57.978 55.803 0.116 0.000 0.847 161 Q CB -0.610 28.187 28.738 0.099 0.000 0.903 161 Q HN 0.706 nan 8.270 nan 0.000 0.433 162 Y N 0.310 120.632 120.300 0.036 0.000 2.145 162 Y HA -0.187 4.364 4.550 0.002 0.000 0.286 162 Y C 1.567 177.541 175.900 0.124 0.000 1.145 162 Y CA 1.848 59.955 58.100 0.011 0.000 1.148 162 Y CB -0.353 37.983 38.460 -0.206 0.000 0.981 162 Y HN 0.179 nan 8.280 nan 0.000 0.507 163 L N -0.050 121.187 121.223 0.024 0.000 2.046 163 L HA -0.202 4.139 4.340 0.002 0.000 0.208 163 L C 2.423 179.373 176.870 0.134 0.000 1.077 163 L CA 1.792 56.671 54.840 0.066 0.000 0.747 163 L CB -0.598 41.532 42.059 0.120 0.000 0.896 163 L HN 0.238 nan 8.230 nan 0.000 0.432 164 E N -0.258 120.026 120.200 0.140 0.000 2.058 164 E HA -0.219 4.132 4.350 0.002 0.000 0.194 164 E C 2.195 178.816 176.600 0.035 0.000 0.997 164 E CA 1.207 57.666 56.400 0.098 0.000 0.801 164 E CB 0.029 29.795 29.700 0.110 0.000 0.746 164 E HN 0.422 nan 8.360 nan 0.000 0.450 165 E N 0.395 120.605 120.200 0.017 0.000 2.076 165 E HA -0.117 4.234 4.350 0.002 0.000 0.190 165 E C 1.871 178.397 176.600 -0.122 0.000 0.979 165 E CA 0.799 57.183 56.400 -0.026 0.000 0.807 165 E CB 0.093 29.802 29.700 0.015 0.000 0.761 165 E HN 0.229 nan 8.360 nan 0.000 0.454 166 E N -0.924 119.142 120.200 -0.223 0.000 2.400 166 E HA 0.067 4.418 4.350 0.002 0.000 0.195 166 E C 1.237 177.328 176.600 -0.849 0.000 1.012 166 E CA 0.330 56.419 56.400 -0.517 0.000 0.875 166 E CB 0.190 29.467 29.700 -0.706 0.000 0.859 166 E HN 0.225 nan 8.360 nan 0.000 0.498 167 F N -0.753 119.017 119.950 -0.300 0.000 2.347 167 F HA 0.249 4.777 4.527 0.002 0.000 0.266 167 F C 2.047 177.496 175.800 -0.585 0.000 0.884 167 F CA -0.311 57.431 58.000 -0.430 0.000 1.123 167 F CB -0.279 38.600 39.000 -0.203 0.000 1.098 167 F HN -0.177 nan 8.300 nan 0.000 0.803 168 I N 0.956 121.521 120.570 -0.007 0.000 2.163 168 I HA -0.291 3.881 4.170 0.002 0.000 0.243 168 I C 2.066 178.217 176.117 0.057 0.000 1.085 168 I CA 1.788 63.153 61.300 0.109 0.000 1.347 168 I CB -0.425 37.697 38.000 0.203 0.000 1.044 168 I HN 0.260 nan 8.210 nan 0.000 0.408 169 E N 0.658 120.856 120.200 -0.004 0.000 2.051 169 E HA -0.236 4.115 4.350 0.002 0.000 0.192 169 E C 1.689 178.282 176.600 -0.012 0.000 0.991 169 E CA 1.466 57.865 56.400 -0.001 0.000 0.799 169 E CB -0.185 29.500 29.700 -0.024 0.000 0.748 169 E HN 0.506 nan 8.360 nan 0.000 0.449 170 D N -0.105 120.250 120.400 -0.075 0.000 2.224 170 D HA -0.090 4.552 4.640 0.002 0.000 0.205 170 D C 1.712 178.035 176.300 0.038 0.000 0.965 170 D CA 0.839 54.807 54.000 -0.053 0.000 0.852 170 D CB -0.275 40.460 40.800 -0.108 0.000 0.947 170 D HN 0.394 nan 8.370 nan 0.000 0.494 171 H N 0.706 119.806 119.070 0.050 0.000 2.352 171 H HA -0.074 4.483 4.556 0.002 0.000 0.299 171 H C 2.161 177.496 175.328 0.012 0.000 1.097 171 H CA 1.062 57.137 56.048 0.045 0.000 1.311 171 H CB 0.225 30.026 29.762 0.065 0.000 1.377 171 H HN 0.102 nan 8.280 nan 0.000 0.504 172 A N 1.151 124.062 122.820 0.151 0.000 1.908 172 A HA -0.192 4.129 4.320 0.002 0.000 0.218 172 A C 2.155 179.761 177.584 0.037 0.000 1.181 172 A CA 1.595 53.681 52.037 0.081 0.000 0.627 172 A CB -0.135 18.913 19.000 0.079 0.000 0.818 172 A HN 0.340 nan 8.150 nan 0.000 0.445 173 E N 0.230 120.447 120.200 0.028 0.000 2.047 173 E HA -0.159 4.192 4.350 0.002 0.000 0.191 173 E C 1.982 178.568 176.600 -0.023 0.000 0.987 173 E CA 1.280 57.678 56.400 -0.004 0.000 0.799 173 E CB -0.339 29.354 29.700 -0.012 0.000 0.752 173 E HN 0.654 nan 8.360 nan 0.000 0.449 174 K N 0.412 120.810 120.400 -0.003 0.000 2.057 174 K HA -0.051 4.270 4.320 0.002 0.000 0.207 174 K C 2.340 178.909 176.600 -0.053 0.000 1.049 174 K CA 0.874 57.143 56.287 -0.030 0.000 0.931 174 K CB -0.153 32.354 32.500 0.012 0.000 0.714 174 K HN 0.081 nan 8.250 nan 0.000 0.440 175 I N 0.612 121.167 120.570 -0.024 0.000 2.252 175 I HA -0.250 3.921 4.170 0.002 0.000 0.245 175 I C 2.530 178.612 176.117 -0.058 0.000 1.102 175 I CA 0.875 62.151 61.300 -0.040 0.000 1.385 175 I CB -0.096 37.886 38.000 -0.030 0.000 1.064 175 I HN 0.062 nan 8.210 nan 0.000 0.414 176 R N 0.948 121.418 120.500 -0.051 0.000 2.081 176 R HA -0.131 4.210 4.340 0.002 0.000 0.235 176 R C 2.121 178.351 176.300 -0.116 0.000 1.131 176 R CA 2.163 58.226 56.100 -0.061 0.000 0.960 176 R CB -1.073 29.203 30.300 -0.039 0.000 0.856 176 R HN 0.202 nan 8.270 nan 0.000 0.436 177 T N 1.119 115.580 114.554 -0.156 0.000 2.708 177 T HA -0.074 4.277 4.350 0.002 0.000 0.266 177 T C 1.737 176.125 174.700 -0.520 0.000 1.037 177 T CA 1.646 63.564 62.100 -0.303 0.000 1.146 177 T CB -0.210 68.502 68.868 -0.260 0.000 0.865 177 T HN 0.149 nan 8.240 nan 0.000 0.435 178 L N 0.675 121.709 121.223 -0.316 0.000 2.093 178 L HA -0.054 4.287 4.340 0.002 0.000 0.208 178 L C 3.025 179.830 176.870 -0.108 0.000 1.085 178 L CA 1.089 55.805 54.840 -0.206 0.000 0.755 178 L CB -0.643 41.366 42.059 -0.083 0.000 0.904 178 L HN 0.241 nan 8.230 nan 0.000 0.435 179 A N 0.329 123.093 122.820 -0.095 0.000 1.902 179 A HA -0.124 4.197 4.320 0.002 0.000 0.217 179 A C 2.407 179.962 177.584 -0.049 0.000 1.181 179 A CA 1.705 53.712 52.037 -0.050 0.000 0.623 179 A CB -1.216 17.758 19.000 -0.044 0.000 0.818 179 A HN 0.437 nan 8.150 nan 0.000 0.443 180 G N -1.218 107.529 108.800 -0.088 0.000 2.418 180 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 180 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 180 G C 1.446 176.379 174.900 0.054 0.000 1.158 180 G CA 1.168 46.242 45.100 -0.042 0.000 0.771 180 G HN 0.623 nan 8.290 nan 0.000 0.545 181 H N 0.914 120.020 119.070 0.060 0.000 2.353 181 H HA -0.099 4.458 4.556 0.001 0.000 0.300 181 H C 2.997 178.273 175.328 -0.086 0.000 1.090 181 H CA 1.817 57.925 56.048 0.100 0.000 1.327 181 H CB -0.996 28.886 29.762 0.200 0.000 1.383 181 H HN 0.511 nan 8.280 nan 0.000 0.508 182 T N -1.945 112.654 114.554 0.075 0.000 2.867 182 T HA -0.086 4.265 4.350 0.002 0.000 0.268 182 T C 2.309 176.963 174.700 -0.076 0.000 1.057 182 T CA 1.403 63.505 62.100 0.002 0.000 1.136 182 T CB -0.408 68.476 68.868 0.026 0.000 0.874 182 T HN 0.155 nan 8.240 nan 0.000 0.466 183 S N 1.697 117.350 115.700 -0.078 0.000 2.368 183 S HA -0.096 4.375 4.470 0.002 0.000 0.225 183 S C 1.837 176.294 174.600 -0.237 0.000 1.030 183 S CA 1.262 59.391 58.200 -0.119 0.000 0.999 183 S CB -0.539 62.609 63.200 -0.086 0.000 0.844 183 S HN 0.556 nan 8.310 nan 0.000 0.459 184 D N 1.620 121.840 120.400 -0.300 0.000 2.097 184 D HA -0.039 4.602 4.640 0.002 0.000 0.195 184 D C 1.933 177.616 176.300 -1.028 0.000 0.989 184 D CA 0.781 54.403 54.000 -0.630 0.000 0.827 184 D CB -0.359 40.151 40.800 -0.484 0.000 0.966 184 D HN 0.278 nan 8.370 nan 0.000 0.456 185 L N 0.652 121.484 121.223 -0.652 0.000 2.056 185 L HA -0.148 4.193 4.340 0.002 0.000 0.207 185 L C 2.478 179.217 176.870 -0.217 0.000 1.078 185 L CA 1.040 55.658 54.840 -0.370 0.000 0.749 185 L CB -0.525 41.437 42.059 -0.161 0.000 0.901 185 L HN 0.085 nan 8.230 nan 0.000 0.433 186 K N 1.039 121.322 120.400 -0.195 0.000 2.063 186 K HA -0.221 4.100 4.320 0.002 0.000 0.208 186 K C 2.074 178.601 176.600 -0.122 0.000 1.048 186 K CA 1.571 57.791 56.287 -0.113 0.000 0.928 186 K CB 0.065 32.510 32.500 -0.092 0.000 0.713 186 K HN 0.230 nan 8.250 nan 0.000 0.442 187 K N -0.248 120.019 120.400 -0.222 0.000 2.097 187 K HA -0.088 4.233 4.320 0.002 0.000 0.205 187 K C 2.034 178.612 176.600 -0.037 0.000 1.050 187 K CA 1.615 57.805 56.287 -0.163 0.000 0.938 187 K CB -0.192 32.171 32.500 -0.229 0.000 0.718 187 K HN 0.193 nan 8.250 nan 0.000 0.442 188 F N 0.935 120.854 119.950 -0.051 0.000 2.171 188 F HA -0.177 4.351 4.527 0.001 0.000 0.300 188 F C 2.169 177.945 175.800 -0.040 0.000 1.090 188 F CA 0.464 58.441 58.000 -0.039 0.000 1.293 188 F CB -0.212 38.759 39.000 -0.049 0.000 1.013 188 F HN -0.046 nan 8.300 nan 0.000 0.486 189 I N -0.083 120.565 120.570 0.129 0.000 2.406 189 I HA -0.210 3.961 4.170 0.002 0.000 0.249 189 I C 2.532 178.653 176.117 0.006 0.000 1.122 189 I CA 1.735 63.062 61.300 0.045 0.000 1.431 189 I CB -0.450 37.554 38.000 0.006 0.000 1.087 189 I HN 0.206 nan 8.210 nan 0.000 0.424 190 T N -1.361 113.193 114.554 -0.001 0.000 3.010 190 T HA 0.292 4.644 4.350 0.002 0.000 0.252 190 T C 1.066 175.755 174.700 -0.018 0.000 1.047 190 T CA 0.171 62.259 62.100 -0.019 0.000 1.140 190 T CB -0.261 68.592 68.868 -0.025 0.000 0.885 190 T HN 0.155 nan 8.240 nan 0.000 0.464 191 A N 2.230 125.054 122.820 0.007 0.000 2.462 191 A HA 0.390 4.711 4.320 0.002 0.000 0.243 191 A C 0.687 178.275 177.584 0.005 0.000 1.076 191 A CA -0.291 51.755 52.037 0.014 0.000 0.773 191 A CB -0.527 18.499 19.000 0.043 0.000 1.010 191 A HN 0.567 nan 8.150 nan 0.000 0.493 192 N N 1.788 120.489 118.700 0.001 0.000 2.714 192 N HA -0.199 4.542 4.740 0.002 0.000 0.252 192 N C -0.218 175.213 175.510 -0.132 0.000 1.014 192 N CA 1.095 54.146 53.050 0.002 0.000 0.735 192 N CB -1.027 37.503 38.487 0.072 0.000 0.924 192 N HN 0.810 nan 8.380 nan 0.000 0.540 193 N N -1.775 116.822 118.700 -0.171 0.000 2.708 193 N HA -0.234 4.507 4.740 0.002 0.000 0.251 193 N C 1.025 176.330 175.510 -0.341 0.000 1.123 193 N CA 1.738 54.607 53.050 -0.302 0.000 0.739 193 N CB -1.486 36.710 38.487 -0.486 0.000 1.113 193 N HN 0.899 nan 8.380 nan 0.000 0.561 194 G N -0.669 108.030 108.800 -0.167 0.000 2.168 194 G HA2 -0.380 3.581 3.960 0.002 0.000 0.257 194 G HA3 -0.380 3.581 3.960 0.002 0.000 0.257 194 G C 0.781 175.659 174.900 -0.037 0.000 0.997 194 G CA 0.792 45.846 45.100 -0.077 0.000 0.708 194 G HN 0.614 nan 8.290 nan 0.000 0.520 195 H N 0.078 119.158 119.070 0.016 0.000 2.456 195 H HA -0.018 4.539 4.556 0.001 0.000 0.296 195 H C 1.748 177.076 175.328 -0.001 0.000 1.079 195 H CA 1.515 57.567 56.048 0.006 0.000 1.322 195 H CB 0.156 29.922 29.762 0.006 0.000 1.388 195 H HN 0.428 nan 8.280 nan 0.000 0.538 196 D N 0.006 120.477 120.400 0.118 0.000 2.328 196 D HA -0.020 4.621 4.640 0.002 0.000 0.221 196 D C 2.083 178.374 176.300 -0.016 0.000 1.072 196 D CA -0.147 53.877 54.000 0.041 0.000 0.850 196 D CB -0.080 40.733 40.800 0.021 0.000 0.922 196 D HN 0.129 nan 8.370 nan 0.000 0.516 197 L N 1.369 122.600 121.223 0.013 0.000 1.997 197 L HA -0.274 4.067 4.340 0.002 0.000 0.216 197 L C 2.260 179.112 176.870 -0.031 0.000 1.074 197 L CA 2.137 56.972 54.840 -0.007 0.000 0.763 197 L CB -0.961 41.109 42.059 0.019 0.000 0.890 197 L HN 0.096 nan 8.230 nan 0.000 0.434 198 S N -1.279 114.416 115.700 -0.007 0.000 2.368 198 S HA -0.203 4.268 4.470 0.002 0.000 0.225 198 S C 2.030 176.638 174.600 0.013 0.000 1.030 198 S CA 1.294 59.495 58.200 0.001 0.000 0.999 198 S CB -1.058 62.141 63.200 -0.003 0.000 0.844 198 S HN 0.385 nan 8.310 nan 0.000 0.459 199 L N 2.005 123.225 121.223 -0.004 0.000 2.093 199 L HA 0.268 4.609 4.340 0.002 0.000 0.208 199 L C 2.665 179.525 176.870 -0.016 0.000 1.085 199 L CA 1.530 56.389 54.840 0.032 0.000 0.755 199 L CB -1.206 40.860 42.059 0.012 0.000 0.904 199 L HN 0.374 nan 8.230 nan 0.000 0.435 200 A N -0.583 122.116 122.820 -0.202 0.000 1.930 200 A HA -0.142 4.179 4.320 0.002 0.000 0.217 200 A C 2.242 179.626 177.584 -0.334 0.000 1.175 200 A CA 1.815 53.513 52.037 -0.565 0.000 0.627 200 A CB -0.815 17.436 19.000 -1.247 0.000 0.815 200 A HN 0.481 nan 8.150 nan 0.000 0.443 201 L N -1.968 119.204 121.223 -0.086 0.000 2.083 201 L HA -0.190 4.151 4.340 0.002 0.000 0.209 201 L C 2.602 179.624 176.870 0.253 0.000 1.083 201 L CA 1.703 56.630 54.840 0.145 0.000 0.752 201 L CB -0.620 41.510 42.059 0.117 0.000 0.899 201 L HN 0.615 nan 8.230 nan 0.000 0.433 202 Y N 0.337 120.672 120.300 0.058 0.000 2.163 202 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 202 Y C 2.368 178.320 175.900 0.085 0.000 1.136 202 Y CA 1.507 59.651 58.100 0.072 0.000 1.147 202 Y CB -0.498 37.978 38.460 0.026 0.000 0.987 202 Y HN -0.170 nan 8.280 nan 0.000 0.509 203 V N 0.086 119.952 119.914 -0.080 0.000 2.343 203 V HA -0.284 3.837 4.120 0.002 0.000 0.247 203 V C 2.237 178.318 176.094 -0.022 0.000 1.051 203 V CA 2.103 64.305 62.300 -0.164 0.000 1.036 203 V CB -1.035 30.739 31.823 -0.080 0.000 0.654 203 V HN 0.489 nan 8.190 nan 0.000 0.451 204 F N 1.456 121.393 119.950 -0.022 0.000 2.134 204 F HA -0.190 4.338 4.527 0.002 0.000 0.299 204 F C 2.177 178.041 175.800 0.107 0.000 1.097 204 F CA 2.143 60.215 58.000 0.120 0.000 1.264 204 F CB -0.349 38.812 39.000 0.268 0.000 1.001 204 F HN 0.305 nan 8.300 nan 0.000 0.479 205 D N -0.377 120.150 120.400 0.211 0.000 2.144 205 D HA -0.189 4.452 4.640 0.002 0.000 0.199 205 D C 2.037 178.277 176.300 -0.100 0.000 0.984 205 D CA 1.409 55.480 54.000 0.118 0.000 0.834 205 D CB -0.063 40.921 40.800 0.308 0.000 0.955 205 D HN 0.229 nan 8.370 nan 0.000 0.465 206 E N -0.526 119.579 120.200 -0.158 0.000 2.110 206 E HA -0.201 4.150 4.350 0.002 0.000 0.193 206 E C 1.879 178.383 176.600 -0.161 0.000 0.988 206 E CA 0.621 56.906 56.400 -0.192 0.000 0.804 206 E CB -0.524 28.996 29.700 -0.300 0.000 0.745 206 E HN 0.547 nan 8.360 nan 0.000 0.458 207 Y N 1.541 121.658 120.300 -0.305 0.000 2.181 207 Y HA -0.159 4.393 4.550 0.003 0.000 0.288 207 Y C 2.158 177.819 175.900 -0.398 0.000 1.146 207 Y CA 1.282 59.184 58.100 -0.330 0.000 1.164 207 Y CB -0.403 37.826 38.460 -0.386 0.000 0.982 207 Y HN -0.073 nan 8.280 nan 0.000 0.515 208 L N 0.010 120.854 121.223 -0.631 0.000 2.083 208 L HA -0.267 4.074 4.340 0.002 0.000 0.209 208 L C 2.485 179.086 176.870 -0.450 0.000 1.083 208 L CA 1.639 56.066 54.840 -0.689 0.000 0.752 208 L CB -0.663 40.971 42.059 -0.708 0.000 0.899 208 L HN 0.319 nan 8.230 nan 0.000 0.433 209 Q N -0.004 119.611 119.800 -0.308 0.000 2.181 209 Q HA -0.216 4.125 4.340 0.002 0.000 0.205 209 Q C 2.032 177.906 176.000 -0.209 0.000 0.980 209 Q CA 1.373 57.055 55.803 -0.201 0.000 0.862 209 Q CB 0.011 28.673 28.738 -0.126 0.000 0.905 209 Q HN 0.491 nan 8.270 nan 0.000 0.429 210 K N -0.532 119.711 120.400 -0.263 0.000 2.314 210 K HA -0.012 4.309 4.320 0.002 0.000 0.198 210 K C 1.875 178.307 176.600 -0.281 0.000 1.045 210 K CA 1.465 57.615 56.287 -0.228 0.000 0.988 210 K CB 0.397 32.784 32.500 -0.189 0.000 0.783 210 K HN 0.259 nan 8.250 nan 0.000 0.484 211 T N -2.622 111.672 114.554 -0.433 0.000 2.971 211 T HA 0.168 4.519 4.350 0.002 0.000 0.252 211 T C 1.043 175.563 174.700 -0.301 0.000 1.022 211 T CA -0.357 61.498 62.100 -0.408 0.000 0.980 211 T CB -0.008 68.462 68.868 -0.664 0.000 1.044 211 T HN -0.235 nan 8.240 nan 0.000 0.501 212 V N 0.000 119.734 119.914 -0.300 0.000 2.409 212 V HA 0.000 4.121 4.120 0.002 0.000 0.244 212 V CA 0.000 62.170 62.300 -0.217 0.000 1.235 212 V CB 0.000 31.690 31.823 -0.221 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556