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 1v4w_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTQQERSI IAGIFANLNY EDIGPKALAR CLIVYPWTQR YFGAYGDLST DATA SEQUENCE PDAIKGNAKI AAHGVKVLHG LDRAVKNMDN INEAYSELSV LHSDKLHVDP DATA SEQUENCE DNFRILGDCL TVVIAANLGD AFTVETQCAF QKFLAVVVFA LGRKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.857 176.094 -0.395 0.000 1.182 1 V CA 0.000 62.109 62.300 -0.318 0.000 1.235 1 V CB 0.000 31.570 31.823 -0.421 0.000 1.184 2 E N 5.761 125.710 120.200 -0.418 0.000 2.204 2 E HA 0.656 5.006 4.350 -0.000 0.000 0.276 2 E C -1.381 174.949 176.600 -0.450 0.000 0.974 2 E CA -0.615 55.606 56.400 -0.297 0.000 0.815 2 E CB 1.417 31.036 29.700 -0.134 0.000 1.119 2 E HN 0.557 nan 8.360 nan 0.000 0.393 3 W N 2.191 123.509 121.300 0.029 0.000 2.632 3 W HA 0.331 4.991 4.660 0.000 0.000 0.328 3 W C 0.045 176.580 176.519 0.026 0.000 1.044 3 W CA -0.820 56.546 57.345 0.036 0.000 1.225 3 W CB 2.106 31.596 29.460 0.049 0.000 1.396 3 W HN 0.599 nan 8.180 nan 0.000 0.499 4 T N -1.083 113.638 114.554 0.277 0.000 2.849 4 T HA 0.055 4.404 4.350 -0.000 0.000 0.284 4 T C 1.046 175.842 174.700 0.160 0.000 1.004 4 T CA -0.461 61.740 62.100 0.169 0.000 1.021 4 T CB 1.211 70.148 68.868 0.115 0.000 1.013 4 T HN 0.420 nan 8.240 nan 0.000 0.527 5 Q N 0.189 120.049 119.800 0.099 0.000 2.124 5 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 5 Q C 2.210 178.244 176.000 0.056 0.000 0.977 5 Q CA 1.707 57.551 55.803 0.068 0.000 0.850 5 Q CB -0.567 28.199 28.738 0.046 0.000 0.901 5 Q HN 0.886 nan 8.270 nan 0.000 0.429 6 Q N 1.044 120.881 119.800 0.062 0.000 2.079 6 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 6 Q C 1.633 177.669 176.000 0.061 0.000 0.974 6 Q CA 1.592 57.425 55.803 0.049 0.000 0.840 6 Q CB 0.068 28.833 28.738 0.044 0.000 0.898 6 Q HN 0.443 nan 8.270 nan 0.000 0.430 7 E N -0.462 119.808 120.200 0.116 0.000 2.072 7 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 7 E C 2.108 178.727 176.600 0.032 0.000 0.985 7 E CA 1.022 57.515 56.400 0.155 0.000 0.801 7 E CB -0.041 29.887 29.700 0.379 0.000 0.750 7 E HN 0.293 nan 8.360 nan 0.000 0.452 8 R N 0.403 120.902 120.500 -0.001 0.000 2.091 8 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 8 R C 2.552 178.798 176.300 -0.090 0.000 1.136 8 R CA 1.522 57.545 56.100 -0.128 0.000 0.959 8 R CB -0.275 29.976 30.300 -0.082 0.000 0.856 8 R HN 0.015 nan 8.270 nan 0.000 0.437 9 S N 0.916 116.596 115.700 -0.033 0.000 2.368 9 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 9 S C 2.015 176.598 174.600 -0.028 0.000 1.030 9 S CA 1.071 59.256 58.200 -0.025 0.000 0.999 9 S CB -0.184 63.012 63.200 -0.007 0.000 0.844 9 S HN 0.193 nan 8.310 nan 0.000 0.459 10 I N 1.480 122.038 120.570 -0.020 0.000 2.163 10 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 10 I C 2.036 178.137 176.117 -0.027 0.000 1.085 10 I CA 0.987 62.276 61.300 -0.018 0.000 1.347 10 I CB -0.360 37.642 38.000 0.003 0.000 1.044 10 I HN 0.250 nan 8.210 nan 0.000 0.408 11 I N 0.958 121.492 120.570 -0.061 0.000 2.179 11 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 11 I C 2.856 178.964 176.117 -0.015 0.000 1.088 11 I CA 1.725 62.964 61.300 -0.102 0.000 1.357 11 I CB -1.564 36.205 38.000 -0.385 0.000 1.051 11 I HN 0.193 nan 8.210 nan 0.000 0.409 12 A N 0.965 123.749 122.820 -0.060 0.000 1.940 12 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 12 A C 2.502 180.108 177.584 0.036 0.000 1.176 12 A CA 1.920 53.953 52.037 -0.008 0.000 0.631 12 A CB -1.314 17.665 19.000 -0.036 0.000 0.814 12 A HN 0.441 nan 8.150 nan 0.000 0.446 13 G N -0.058 108.742 108.800 0.000 0.000 2.418 13 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 13 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 13 G C 1.531 176.403 174.900 -0.046 0.000 1.158 13 G CA 1.082 46.173 45.100 -0.016 0.000 0.771 13 G HN 0.476 nan 8.290 nan 0.000 0.545 14 I N -0.395 120.126 120.570 -0.083 0.000 2.179 14 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 14 I C 2.432 178.354 176.117 -0.325 0.000 1.088 14 I CA 1.096 62.247 61.300 -0.249 0.000 1.357 14 I CB -0.227 37.553 38.000 -0.366 0.000 1.051 14 I HN 0.095 nan 8.210 nan 0.000 0.409 15 F N 0.471 120.359 119.950 -0.103 0.000 2.293 15 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 15 F C 2.535 178.345 175.800 0.018 0.000 1.089 15 F CA 0.955 58.918 58.000 -0.062 0.000 1.377 15 F CB -0.602 38.391 39.000 -0.011 0.000 1.051 15 F HN -0.032 nan 8.300 nan 0.000 0.511 16 A N 0.072 122.982 122.820 0.150 0.000 1.978 16 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 16 A C 1.749 179.379 177.584 0.077 0.000 1.170 16 A CA 1.903 54.008 52.037 0.114 0.000 0.636 16 A CB -0.499 18.538 19.000 0.062 0.000 0.810 16 A HN 0.354 nan 8.150 nan 0.000 0.448 17 N N -1.048 117.655 118.700 0.006 0.000 2.205 17 N HA 0.156 4.896 4.740 -0.000 0.000 0.201 17 N C -0.359 175.108 175.510 -0.071 0.000 1.128 17 N CA -0.212 52.822 53.050 -0.026 0.000 0.867 17 N CB 0.255 38.712 38.487 -0.049 0.000 0.996 17 N HN 0.329 nan 8.380 nan 0.000 0.503 18 L N 2.047 123.196 121.223 -0.123 0.000 2.416 18 L HA 0.134 4.473 4.340 -0.000 0.000 0.272 18 L C 0.469 177.263 176.870 -0.127 0.000 1.161 18 L CA 0.031 54.707 54.840 -0.273 0.000 0.845 18 L CB 0.336 42.020 42.059 -0.625 0.000 1.119 18 L HN -0.024 nan 8.230 nan 0.000 0.464 19 N N 3.779 122.402 118.700 -0.128 0.000 2.555 19 N HA 0.002 4.742 4.740 -0.000 0.000 0.244 19 N C 0.519 176.012 175.510 -0.029 0.000 1.114 19 N CA 0.175 53.215 53.050 -0.016 0.000 0.963 19 N CB 0.077 38.550 38.487 -0.024 0.000 1.276 19 N HN 0.562 nan 8.380 nan 0.000 0.510 20 Y N 1.644 121.914 120.300 -0.049 0.000 2.274 20 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 20 Y C 1.539 177.423 175.900 -0.026 0.000 1.145 20 Y CA 0.980 59.032 58.100 -0.081 0.000 1.203 20 Y CB 0.377 38.732 38.460 -0.175 0.000 0.984 20 Y HN 0.487 nan 8.280 nan 0.000 0.533 21 E N -0.510 119.787 120.200 0.161 0.000 2.347 21 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 21 E C 1.300 177.929 176.600 0.050 0.000 1.008 21 E CA 1.089 57.552 56.400 0.104 0.000 0.852 21 E CB -0.062 29.694 29.700 0.094 0.000 0.783 21 E HN 0.473 nan 8.360 nan 0.000 0.505 22 D N -0.742 119.670 120.400 0.019 0.000 2.414 22 D HA -0.014 4.626 4.640 -0.000 0.000 0.237 22 D C 1.568 177.844 176.300 -0.040 0.000 0.975 22 D CA 0.457 54.448 54.000 -0.015 0.000 0.917 22 D CB 0.209 40.990 40.800 -0.032 0.000 1.061 22 D HN -0.052 nan 8.370 nan 0.000 0.480 23 I N 0.950 121.474 120.570 -0.076 0.000 2.286 23 I HA 0.047 4.216 4.170 -0.000 0.000 0.245 23 I C 2.490 178.568 176.117 -0.066 0.000 1.104 23 I CA 1.241 62.475 61.300 -0.111 0.000 1.397 23 I CB -1.617 36.261 38.000 -0.204 0.000 1.072 23 I HN 0.149 nan 8.210 nan 0.000 0.417 24 G N 2.311 111.091 108.800 -0.034 0.000 2.480 24 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 24 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 24 G C -0.454 174.453 174.900 0.012 0.000 1.200 24 G CA 0.708 45.814 45.100 0.011 0.000 0.782 24 G HN 0.294 nan 8.290 nan 0.000 0.554 25 P HA -0.007 nan 4.420 nan 0.000 0.216 25 P C 1.764 179.057 177.300 -0.012 0.000 1.153 25 P CA 1.330 64.436 63.100 0.009 0.000 0.848 25 P CB 0.006 31.717 31.700 0.018 0.000 0.787 26 K N -0.471 119.917 120.400 -0.020 0.000 2.057 26 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 26 K C 2.152 178.736 176.600 -0.027 0.000 1.049 26 K CA 1.586 57.855 56.287 -0.031 0.000 0.931 26 K CB -0.669 31.804 32.500 -0.045 0.000 0.714 26 K HN 0.036 nan 8.250 nan 0.000 0.440 27 A N 1.088 123.896 122.820 -0.020 0.000 1.898 27 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 27 A C 2.067 179.655 177.584 0.007 0.000 1.181 27 A CA 1.127 53.164 52.037 0.000 0.000 0.620 27 A CB -0.429 18.581 19.000 0.016 0.000 0.819 27 A HN 0.221 nan 8.150 nan 0.000 0.442 28 L N -0.463 120.757 121.223 -0.005 0.000 2.072 28 L HA 0.087 4.427 4.340 -0.000 0.000 0.205 28 L C 2.666 179.500 176.870 -0.060 0.000 1.079 28 L CA 1.960 56.784 54.840 -0.026 0.000 0.752 28 L CB -0.760 41.272 42.059 -0.044 0.000 0.906 28 L HN 0.321 nan 8.230 nan 0.000 0.436 29 A N -0.330 122.456 122.820 -0.057 0.000 1.902 29 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 29 A C 2.531 180.083 177.584 -0.054 0.000 1.181 29 A CA 1.848 53.846 52.037 -0.064 0.000 0.623 29 A CB -0.655 18.318 19.000 -0.046 0.000 0.818 29 A HN 0.495 nan 8.150 nan 0.000 0.443 30 R N -0.833 119.646 120.500 -0.035 0.000 2.081 30 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 30 R C 2.315 178.607 176.300 -0.014 0.000 1.131 30 R CA 1.728 57.810 56.100 -0.031 0.000 0.960 30 R CB -0.821 29.470 30.300 -0.015 0.000 0.856 30 R HN 0.592 nan 8.270 nan 0.000 0.436 31 C N 0.429 119.745 119.300 0.026 0.000 2.413 31 C HA -0.065 4.395 4.460 -0.000 0.000 0.276 31 C C 2.388 177.379 174.990 0.001 0.000 1.236 31 C CA 0.623 59.693 59.018 0.086 0.000 1.735 31 C CB -0.968 26.811 27.740 0.064 0.000 2.031 31 C HN 0.542 nan 8.230 nan 0.000 0.474 32 L N 0.507 121.697 121.223 -0.055 0.000 2.201 32 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 32 L C 2.169 178.974 176.870 -0.109 0.000 1.105 32 L CA 1.641 56.429 54.840 -0.086 0.000 0.775 32 L CB -0.657 41.340 42.059 -0.104 0.000 0.913 32 L HN 0.373 nan 8.230 nan 0.000 0.440 33 I N -2.103 118.402 120.570 -0.109 0.000 2.339 33 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 33 I C 2.128 178.125 176.117 -0.201 0.000 1.096 33 I CA 0.553 61.779 61.300 -0.123 0.000 1.408 33 I CB -0.119 37.824 38.000 -0.096 0.000 1.092 33 I HN -0.064 nan 8.210 nan 0.000 0.423 34 V N -0.548 119.197 119.914 -0.282 0.000 2.719 34 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 34 V C 0.093 175.676 176.094 -0.852 0.000 1.065 34 V CA 1.242 63.213 62.300 -0.547 0.000 1.086 34 V CB -0.550 30.882 31.823 -0.651 0.000 0.700 34 V HN 0.328 nan 8.190 nan 0.000 0.467 35 Y N -0.706 119.342 120.300 -0.420 0.000 2.584 35 Y HA 0.393 4.943 4.550 -0.000 0.000 0.358 35 Y C -2.025 173.265 175.900 -1.017 0.000 1.028 35 Y CA -2.626 54.883 58.100 -0.986 0.000 1.148 35 Y CB 0.663 38.527 38.460 -0.992 0.000 1.126 35 Y HN 0.176 nan 8.280 nan 0.000 0.658 36 P HA -0.142 nan 4.420 nan 0.000 0.225 36 P C 1.158 178.427 177.300 -0.052 0.000 1.148 36 P CA 1.235 64.231 63.100 -0.173 0.000 0.779 36 P CB -0.108 31.571 31.700 -0.035 0.000 0.780 37 W N 0.234 121.590 121.300 0.093 0.000 2.421 37 W HA -0.098 4.562 4.660 0.000 0.000 0.270 37 W C 1.439 177.996 176.519 0.062 0.000 1.233 37 W CA 1.459 58.835 57.345 0.051 0.000 1.226 37 W CB -2.548 26.941 29.460 0.048 0.000 1.121 37 W HN -0.067 nan 8.180 nan 0.000 0.579 38 T N -1.589 112.898 114.554 -0.111 0.000 3.051 38 T HA -0.150 4.199 4.350 -0.000 0.000 0.269 38 T C 1.475 176.346 174.700 0.286 0.000 1.127 38 T CA 1.369 63.573 62.100 0.172 0.000 1.107 38 T CB -0.523 68.407 68.868 0.103 0.000 0.898 38 T HN 0.461 nan 8.240 nan 0.000 0.517 39 Q N 0.814 120.703 119.800 0.147 0.000 2.364 39 Q HA -0.044 4.296 4.340 -0.000 0.000 0.207 39 Q C 2.467 178.521 176.000 0.091 0.000 0.970 39 Q CA 0.832 56.748 55.803 0.189 0.000 0.888 39 Q CB -0.295 28.496 28.738 0.087 0.000 0.951 39 Q HN 0.705 nan 8.270 nan 0.000 0.469 40 R N 0.179 120.608 120.500 -0.118 0.000 2.127 40 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 40 R C 0.778 176.795 176.300 -0.471 0.000 1.134 40 R CA 1.519 57.414 56.100 -0.341 0.000 0.975 40 R CB -0.208 29.772 30.300 -0.532 0.000 0.865 40 R HN 0.290 nan 8.270 nan 0.000 0.447 41 Y N -0.968 119.226 120.300 -0.175 0.000 2.511 41 Y HA 0.156 4.706 4.550 -0.000 0.000 0.279 41 Y C 0.356 175.799 175.900 -0.762 0.000 1.157 41 Y CA 0.054 57.839 58.100 -0.524 0.000 1.300 41 Y CB 0.331 38.307 38.460 -0.806 0.000 1.052 41 Y HN -0.015 nan 8.280 nan 0.000 0.529 42 F N -1.473 118.461 119.950 -0.027 0.000 2.850 42 F HA 0.407 4.934 4.527 -0.000 0.000 0.329 42 F C 1.754 177.602 175.800 0.080 0.000 1.182 42 F CA -0.751 57.163 58.000 -0.143 0.000 1.270 42 F CB 0.101 38.890 39.000 -0.351 0.000 0.979 42 F HN -0.053 nan 8.300 nan 0.000 0.506 43 G N 0.216 109.114 108.800 0.162 0.000 2.498 43 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.219 43 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.219 43 G C 1.552 176.562 174.900 0.183 0.000 1.119 43 G CA 0.878 46.064 45.100 0.143 0.000 0.766 43 G HN 0.411 nan 8.290 nan 0.000 0.552 44 A N -0.785 122.200 122.820 0.275 0.000 2.345 44 A HA 0.487 4.807 4.320 -0.000 0.000 0.225 44 A C 1.243 178.938 177.584 0.184 0.000 1.243 44 A CA -0.171 51.984 52.037 0.197 0.000 0.875 44 A CB -0.005 19.073 19.000 0.131 0.000 0.929 44 A HN 0.307 nan 8.150 nan 0.000 0.502 45 Y N -0.294 120.072 120.300 0.109 0.000 2.457 45 Y HA 0.380 4.930 4.550 -0.000 0.000 0.263 45 Y C 1.663 177.605 175.900 0.070 0.000 1.164 45 Y CA 0.146 58.311 58.100 0.109 0.000 1.274 45 Y CB 0.121 38.682 38.460 0.168 0.000 1.097 45 Y HN 0.497 nan 8.280 nan 0.000 0.523 46 G N -0.010 108.893 108.800 0.172 0.000 2.482 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.214 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.214 46 G C -1.058 173.903 174.900 0.101 0.000 1.271 46 G CA -0.481 44.681 45.100 0.103 0.000 0.944 46 G HN 0.104 nan 8.290 nan 0.000 0.568 47 D N 1.097 121.539 120.400 0.071 0.000 2.363 47 D HA 0.423 5.063 4.640 -0.000 0.000 0.263 47 D C 1.205 177.537 176.300 0.054 0.000 1.258 47 D CA 0.183 54.215 54.000 0.054 0.000 0.907 47 D CB 0.134 40.956 40.800 0.037 0.000 1.107 47 D HN 0.475 nan 8.370 nan 0.000 0.495 48 L N 2.702 123.956 121.223 0.051 0.000 3.267 48 L HA 0.088 4.428 4.340 -0.000 0.000 0.289 48 L C 1.775 178.658 176.870 0.022 0.000 1.260 48 L CA -0.214 54.647 54.840 0.035 0.000 1.034 48 L CB 0.271 42.358 42.059 0.046 0.000 1.413 48 L HN 0.248 nan 8.230 nan 0.000 0.594 49 S N -1.297 114.416 115.700 0.021 0.000 2.428 49 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 49 S C 1.072 175.676 174.600 0.007 0.000 1.014 49 S CA 0.812 59.022 58.200 0.016 0.000 0.957 49 S CB -0.448 62.762 63.200 0.017 0.000 0.784 49 S HN 0.535 nan 8.310 nan 0.000 0.499 50 T N -2.749 111.806 114.554 0.002 0.000 2.906 50 T HA 0.550 4.900 4.350 -0.000 0.000 0.295 50 T C -2.790 171.902 174.700 -0.012 0.000 1.075 50 T CA -1.974 60.123 62.100 -0.005 0.000 1.005 50 T CB 1.731 70.597 68.868 -0.003 0.000 1.136 50 T HN -0.261 nan 8.240 nan 0.000 0.498 51 P HA -0.121 nan 4.420 nan 0.000 0.216 51 P C 1.136 178.424 177.300 -0.020 0.000 1.154 51 P CA 1.195 64.279 63.100 -0.027 0.000 0.865 51 P CB 0.023 31.704 31.700 -0.031 0.000 0.789 52 D N -0.907 119.484 120.400 -0.014 0.000 2.117 52 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 52 D C 1.951 178.248 176.300 -0.005 0.000 0.987 52 D CA 1.610 55.604 54.000 -0.009 0.000 0.829 52 D CB -0.446 40.350 40.800 -0.007 0.000 0.961 52 D HN 0.092 nan 8.370 nan 0.000 0.460 53 A N 0.942 123.761 122.820 -0.001 0.000 1.902 53 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 53 A C 2.365 179.953 177.584 0.005 0.000 1.181 53 A CA 0.854 52.894 52.037 0.006 0.000 0.623 53 A CB -0.656 18.351 19.000 0.011 0.000 0.818 53 A HN 0.162 nan 8.150 nan 0.000 0.443 54 I N -0.753 119.813 120.570 -0.006 0.000 2.179 54 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 54 I C 2.424 178.531 176.117 -0.017 0.000 1.088 54 I CA 1.660 62.950 61.300 -0.017 0.000 1.357 54 I CB -0.238 37.740 38.000 -0.037 0.000 1.051 54 I HN 0.213 nan 8.210 nan 0.000 0.409 55 K N 0.595 120.985 120.400 -0.017 0.000 2.147 55 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 55 K C 1.862 178.460 176.600 -0.004 0.000 1.049 55 K CA 1.353 57.631 56.287 -0.015 0.000 0.936 55 K CB -0.313 32.178 32.500 -0.017 0.000 0.722 55 K HN 0.430 nan 8.250 nan 0.000 0.446 56 G N 0.164 108.965 108.800 0.002 0.000 2.939 56 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.210 56 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.210 56 G C 0.129 175.041 174.900 0.019 0.000 1.160 56 G CA -0.375 44.731 45.100 0.009 0.000 0.770 56 G HN 0.128 nan 8.290 nan 0.000 0.543 57 N N 1.384 120.098 118.700 0.024 0.000 2.420 57 N HA 0.280 5.020 4.740 -0.000 0.000 0.262 57 N C 1.398 176.942 175.510 0.056 0.000 1.144 57 N CA 0.328 53.404 53.050 0.043 0.000 0.952 57 N CB 1.527 40.046 38.487 0.053 0.000 1.081 57 N HN 0.016 nan 8.380 nan 0.000 0.480 58 A N 4.890 127.743 122.820 0.055 0.000 2.015 58 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 58 A C 1.994 179.630 177.584 0.087 0.000 1.163 58 A CA 1.142 53.213 52.037 0.058 0.000 0.646 58 A CB -0.032 18.992 19.000 0.040 0.000 0.806 58 A HN 0.750 nan 8.150 nan 0.000 0.448 59 K N -0.444 120.019 120.400 0.106 0.000 2.116 59 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 59 K C 1.645 178.448 176.600 0.338 0.000 1.052 59 K CA 0.838 57.216 56.287 0.152 0.000 0.952 59 K CB -0.135 32.374 32.500 0.016 0.000 0.729 59 K HN 0.348 nan 8.250 nan 0.000 0.446 60 I N 1.326 122.059 120.570 0.271 0.000 2.252 60 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 60 I C 2.470 178.652 176.117 0.109 0.000 1.102 60 I CA 1.139 62.514 61.300 0.126 0.000 1.385 60 I CB -1.231 36.745 38.000 -0.040 0.000 1.064 60 I HN 0.084 nan 8.210 nan 0.000 0.414 61 A N 1.110 123.987 122.820 0.095 0.000 1.883 61 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 61 A C 2.579 180.233 177.584 0.117 0.000 1.186 61 A CA 2.223 54.308 52.037 0.080 0.000 0.624 61 A CB -0.837 18.200 19.000 0.062 0.000 0.822 61 A HN 0.418 nan 8.150 nan 0.000 0.444 62 A N -1.388 121.523 122.820 0.151 0.000 1.933 62 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 62 A C 2.032 179.748 177.584 0.221 0.000 1.175 62 A CA 2.126 54.262 52.037 0.166 0.000 0.628 62 A CB -0.814 18.278 19.000 0.154 0.000 0.814 62 A HN 0.735 nan 8.150 nan 0.000 0.444 63 H N -0.307 118.878 119.070 0.191 0.000 2.389 63 H HA 0.017 4.572 4.556 -0.000 0.000 0.299 63 H C 2.161 177.585 175.328 0.160 0.000 1.081 63 H CA 1.499 57.678 56.048 0.219 0.000 1.345 63 H CB -0.515 29.416 29.762 0.282 0.000 1.393 63 H HN 0.342 nan 8.280 nan 0.000 0.520 64 G N -0.305 108.526 108.800 0.052 0.000 2.418 64 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 64 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 64 G C 1.814 176.738 174.900 0.039 0.000 1.158 64 G CA 1.161 46.266 45.100 0.008 0.000 0.771 64 G HN 0.374 nan 8.290 nan 0.000 0.545 65 V N 0.705 120.675 119.914 0.093 0.000 2.358 65 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 65 V C 2.659 178.874 176.094 0.202 0.000 1.047 65 V CA 2.222 64.624 62.300 0.171 0.000 1.035 65 V CB -0.412 31.529 31.823 0.196 0.000 0.658 65 V HN 0.411 nan 8.190 nan 0.000 0.452 66 K N -0.022 120.451 120.400 0.123 0.000 2.026 66 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 66 K C 2.097 178.746 176.600 0.081 0.000 1.048 66 K CA 1.653 58.007 56.287 0.112 0.000 0.929 66 K CB -0.220 32.325 32.500 0.075 0.000 0.713 66 K HN 0.315 nan 8.250 nan 0.000 0.439 67 V N 1.774 121.654 119.914 -0.058 0.000 2.332 67 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 67 V C 2.314 178.483 176.094 0.125 0.000 1.055 67 V CA 1.596 63.898 62.300 0.002 0.000 1.038 67 V CB -0.321 31.461 31.823 -0.069 0.000 0.651 67 V HN 0.410 nan 8.190 nan 0.000 0.450 68 L N -0.997 120.318 121.223 0.155 0.000 2.093 68 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 68 L C 2.445 179.533 176.870 0.363 0.000 1.085 68 L CA 1.680 56.662 54.840 0.237 0.000 0.755 68 L CB -0.411 41.750 42.059 0.170 0.000 0.904 68 L HN 0.436 nan 8.230 nan 0.000 0.435 69 H N -1.271 118.015 119.070 0.359 0.000 2.491 69 H HA -0.080 4.476 4.556 -0.000 0.000 0.290 69 H C 2.106 177.530 175.328 0.161 0.000 1.050 69 H CA 0.854 57.035 56.048 0.221 0.000 1.309 69 H CB -0.040 29.721 29.762 -0.002 0.000 1.392 69 H HN 0.403 nan 8.280 nan 0.000 0.554 70 G N 0.300 109.257 108.800 0.261 0.000 2.479 70 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 70 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 70 G C 1.383 176.435 174.900 0.252 0.000 1.115 70 G CA 0.590 45.819 45.100 0.215 0.000 0.757 70 G HN 0.343 nan 8.290 nan 0.000 0.560 71 L N 0.247 121.617 121.223 0.244 0.000 2.478 71 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 71 L C 1.907 178.813 176.870 0.061 0.000 1.140 71 L CA 0.207 55.164 54.840 0.195 0.000 0.842 71 L CB -0.103 42.087 42.059 0.218 0.000 0.953 71 L HN 0.041 nan 8.230 nan 0.000 0.452 72 D N 0.654 121.108 120.400 0.090 0.000 2.178 72 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 72 D C 2.207 178.501 176.300 -0.010 0.000 0.974 72 D CA 0.938 54.953 54.000 0.024 0.000 0.841 72 D CB -0.066 40.809 40.800 0.124 0.000 0.953 72 D HN 0.407 nan 8.370 nan 0.000 0.478 73 R N 0.989 121.480 120.500 -0.014 0.000 2.120 73 R HA 0.053 4.393 4.340 -0.000 0.000 0.234 73 R C 2.019 178.294 176.300 -0.041 0.000 1.123 73 R CA 1.381 57.426 56.100 -0.092 0.000 0.975 73 R CB -0.388 29.764 30.300 -0.246 0.000 0.866 73 R HN 0.065 nan 8.270 nan 0.000 0.446 74 A N 1.510 124.392 122.820 0.104 0.000 1.898 74 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 74 A C 2.394 180.070 177.584 0.153 0.000 1.181 74 A CA 1.309 53.484 52.037 0.229 0.000 0.620 74 A CB -0.413 18.777 19.000 0.317 0.000 0.819 74 A HN 0.164 nan 8.150 nan 0.000 0.442 75 V N 0.164 120.094 119.914 0.028 0.000 2.407 75 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 75 V C 2.391 178.429 176.094 -0.093 0.000 1.055 75 V CA 2.298 64.510 62.300 -0.146 0.000 1.049 75 V CB -0.594 31.037 31.823 -0.320 0.000 0.662 75 V HN 0.518 nan 8.190 nan 0.000 0.455 76 K N -0.149 120.219 120.400 -0.053 0.000 2.366 76 K HA 0.009 4.329 4.320 -0.000 0.000 0.198 76 K C 0.250 176.833 176.600 -0.028 0.000 1.044 76 K CA 0.786 57.050 56.287 -0.039 0.000 0.973 76 K CB -0.000 32.481 32.500 -0.031 0.000 0.767 76 K HN 0.523 nan 8.250 nan 0.000 0.475 77 N N -0.003 118.689 118.700 -0.013 0.000 2.646 77 N HA 0.136 4.876 4.740 -0.000 0.000 0.303 77 N C 0.300 175.840 175.510 0.050 0.000 1.921 77 N CA -0.151 52.905 53.050 0.010 0.000 0.872 77 N CB 0.791 39.276 38.487 -0.002 0.000 1.327 77 N HN -0.093 nan 8.380 nan 0.000 0.492 78 M N -0.384 119.222 119.600 0.009 0.000 2.279 78 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 78 M C 0.377 176.825 176.300 0.247 0.000 1.062 78 M CA 1.386 56.687 55.300 0.003 0.000 1.099 78 M CB -0.199 32.185 32.600 -0.360 0.000 1.394 78 M HN 0.293 nan 8.290 nan 0.000 0.426 79 D N 0.005 120.525 120.400 0.200 0.000 2.340 79 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 79 D C 0.173 176.575 176.300 0.170 0.000 1.039 79 D CA 0.470 54.614 54.000 0.239 0.000 0.866 79 D CB -0.131 40.776 40.800 0.179 0.000 0.913 79 D HN 0.485 nan 8.370 nan 0.000 0.523 80 N N -0.035 118.750 118.700 0.142 0.000 2.517 80 N HA 0.235 4.975 4.740 -0.000 0.000 0.285 80 N C 1.176 176.757 175.510 0.119 0.000 1.528 80 N CA -0.087 53.027 53.050 0.106 0.000 0.892 80 N CB 1.151 39.675 38.487 0.061 0.000 1.356 80 N HN -0.054 nan 8.380 nan 0.000 0.495 81 I N 0.241 120.918 120.570 0.179 0.000 2.226 81 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 81 I C 1.721 177.991 176.117 0.256 0.000 1.100 81 I CA 0.950 62.391 61.300 0.234 0.000 1.374 81 I CB -0.033 38.113 38.000 0.244 0.000 1.057 81 I HN 0.306 nan 8.210 nan 0.000 0.413 82 N N 1.014 119.827 118.700 0.188 0.000 2.036 82 N HA -0.221 4.519 4.740 -0.000 0.000 0.195 82 N C 1.781 177.366 175.510 0.125 0.000 1.037 82 N CA 1.571 54.717 53.050 0.161 0.000 0.855 82 N CB -0.384 38.189 38.487 0.142 0.000 1.033 82 N HN 0.346 nan 8.380 nan 0.000 0.423 83 E N 0.672 120.923 120.200 0.086 0.000 2.106 83 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 83 E C 1.903 178.500 176.600 -0.006 0.000 0.984 83 E CA 0.960 57.385 56.400 0.040 0.000 0.806 83 E CB -0.394 29.323 29.700 0.029 0.000 0.750 83 E HN 0.377 nan 8.360 nan 0.000 0.458 84 A N -0.217 122.581 122.820 -0.036 0.000 2.024 84 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 84 A C 1.344 178.683 177.584 -0.408 0.000 1.164 84 A CA 1.294 53.196 52.037 -0.225 0.000 0.643 84 A CB -0.525 18.300 19.000 -0.292 0.000 0.806 84 A HN 0.361 nan 8.150 nan 0.000 0.451 85 Y N -0.812 119.471 120.300 -0.028 0.000 2.467 85 Y HA 0.112 4.662 4.550 -0.000 0.000 0.250 85 Y C 2.458 178.339 175.900 -0.033 0.000 1.155 85 Y CA 0.372 58.443 58.100 -0.048 0.000 1.249 85 Y CB 0.263 38.666 38.460 -0.094 0.000 1.146 85 Y HN 0.239 nan 8.280 nan 0.000 0.524 86 S N 0.362 116.106 115.700 0.073 0.000 2.365 86 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 86 S C 1.934 176.561 174.600 0.044 0.000 1.039 86 S CA 1.927 60.158 58.200 0.052 0.000 1.033 86 S CB -0.185 63.032 63.200 0.028 0.000 0.887 86 S HN 0.579 nan 8.310 nan 0.000 0.447 87 E N 0.351 120.564 120.200 0.022 0.000 2.072 87 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 87 E C 1.989 178.621 176.600 0.054 0.000 0.985 87 E CA 0.709 57.121 56.400 0.020 0.000 0.801 87 E CB -0.125 29.573 29.700 -0.004 0.000 0.750 87 E HN 0.223 nan 8.360 nan 0.000 0.452 88 L N 0.441 121.719 121.223 0.092 0.000 2.141 88 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 88 L C 2.386 179.408 176.870 0.253 0.000 1.094 88 L CA 1.598 56.555 54.840 0.194 0.000 0.763 88 L CB -0.722 41.482 42.059 0.241 0.000 0.908 88 L HN 0.095 nan 8.230 nan 0.000 0.437 89 S N -1.472 114.320 115.700 0.153 0.000 2.356 89 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 89 S C 2.040 176.670 174.600 0.050 0.000 1.032 89 S CA 1.518 59.801 58.200 0.139 0.000 1.005 89 S CB -0.250 63.015 63.200 0.108 0.000 0.867 89 S HN 0.249 nan 8.310 nan 0.000 0.449 90 V N 2.169 122.094 119.914 0.019 0.000 2.332 90 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 90 V C 2.420 178.468 176.094 -0.077 0.000 1.055 90 V CA 1.867 64.142 62.300 -0.043 0.000 1.038 90 V CB -0.795 31.023 31.823 -0.008 0.000 0.651 90 V HN 0.499 nan 8.190 nan 0.000 0.450 91 L N -0.025 121.184 121.223 -0.024 0.000 1.990 91 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 91 L C 2.363 179.137 176.870 -0.160 0.000 1.072 91 L CA 2.305 57.093 54.840 -0.087 0.000 0.755 91 L CB -0.853 41.166 42.059 -0.065 0.000 0.889 91 L HN 0.408 nan 8.230 nan 0.000 0.432 92 H N -1.815 117.227 119.070 -0.045 0.000 2.423 92 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 92 H C 2.467 177.692 175.328 -0.170 0.000 1.075 92 H CA 1.402 57.459 56.048 0.016 0.000 1.342 92 H CB -0.105 29.860 29.762 0.338 0.000 1.395 92 H HN 0.444 nan 8.280 nan 0.000 0.530 93 S N -0.216 115.235 115.700 -0.414 0.000 2.329 93 S HA -0.129 4.341 4.470 -0.000 0.000 0.215 93 S C 1.547 175.893 174.600 -0.424 0.000 1.031 93 S CA 1.622 59.313 58.200 -0.848 0.000 0.985 93 S CB -0.077 62.419 63.200 -1.172 0.000 0.917 93 S HN 0.344 nan 8.310 nan 0.000 0.441 94 D N 0.021 120.212 120.400 -0.349 0.000 2.271 94 D HA 0.139 4.778 4.640 -0.000 0.000 0.206 94 D C 1.914 177.980 176.300 -0.388 0.000 0.967 94 D CA 0.755 54.599 54.000 -0.259 0.000 0.867 94 D CB -0.050 40.678 40.800 -0.120 0.000 0.960 94 D HN 0.356 nan 8.370 nan 0.000 0.509 95 K N -0.084 120.078 120.400 -0.397 0.000 2.190 95 K HA 0.216 4.535 4.320 -0.000 0.000 0.202 95 K C 1.765 178.065 176.600 -0.499 0.000 1.045 95 K CA 0.412 56.482 56.287 -0.362 0.000 0.976 95 K CB 0.190 32.567 32.500 -0.205 0.000 0.849 95 K HN -0.029 nan 8.250 nan 0.000 0.468 96 L N -0.069 120.889 121.223 -0.443 0.000 2.416 96 L HA 0.102 4.442 4.340 -0.000 0.000 0.216 96 L C -0.161 176.606 176.870 -0.172 0.000 1.098 96 L CA 0.006 54.673 54.840 -0.288 0.000 0.840 96 L CB -0.251 41.644 42.059 -0.273 0.000 0.981 96 L HN 0.378 nan 8.230 nan 0.000 0.462 97 H N -0.709 118.359 119.070 -0.003 0.000 2.713 97 H HA -0.113 4.443 4.556 -0.000 0.000 0.311 97 H C -0.122 175.283 175.328 0.128 0.000 1.175 97 H CA 0.137 56.224 56.048 0.065 0.000 1.143 97 H CB -2.168 27.640 29.762 0.076 0.000 1.434 97 H HN 0.054 nan 8.280 nan 0.000 0.418 98 V N 1.503 121.459 119.914 0.070 0.000 2.488 98 V HA 0.002 4.122 4.120 -0.000 0.000 0.277 98 V C 1.133 177.203 176.094 -0.040 0.000 1.046 98 V CA -0.365 61.803 62.300 -0.220 0.000 0.986 98 V CB 1.644 33.257 31.823 -0.351 0.000 0.989 98 V HN 0.306 nan 8.190 nan 0.000 0.475 99 D N 8.394 128.788 120.400 -0.010 0.000 2.434 99 D HA 0.074 4.714 4.640 -0.000 0.000 0.252 99 D C -1.282 174.748 176.300 -0.450 0.000 1.185 99 D CA -1.743 52.197 54.000 -0.100 0.000 0.886 99 D CB 1.705 42.527 40.800 0.036 0.000 1.148 99 D HN 0.269 nan 8.370 nan 0.000 0.483 100 P HA -0.082 nan 4.420 nan 0.000 0.230 100 P C 0.795 177.758 177.300 -0.562 0.000 1.158 100 P CA 0.465 62.986 63.100 -0.965 0.000 0.769 100 P CB 0.349 31.568 31.700 -0.801 0.000 0.807 101 D N 0.124 120.329 120.400 -0.325 0.000 2.221 101 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 101 D C 1.634 177.857 176.300 -0.128 0.000 0.982 101 D CA 0.910 54.812 54.000 -0.163 0.000 0.857 101 D CB -0.384 40.358 40.800 -0.097 0.000 0.934 101 D HN -0.072 nan 8.370 nan 0.000 0.475 102 N N -0.587 117.990 118.700 -0.205 0.000 2.381 102 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 102 N C 1.423 176.887 175.510 -0.077 0.000 1.025 102 N CA 0.479 53.467 53.050 -0.104 0.000 0.888 102 N CB -0.248 38.203 38.487 -0.060 0.000 0.965 102 N HN 0.413 nan 8.380 nan 0.000 0.438 103 F N 1.215 121.125 119.950 -0.067 0.000 2.146 103 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 103 F C 2.673 178.418 175.800 -0.092 0.000 1.096 103 F CA 0.339 58.279 58.000 -0.101 0.000 1.275 103 F CB -0.075 38.829 39.000 -0.159 0.000 1.008 103 F HN -0.007 nan 8.300 nan 0.000 0.480 104 R N 1.395 121.948 120.500 0.088 0.000 2.083 104 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 104 R C 2.127 178.412 176.300 -0.025 0.000 1.137 104 R CA 1.823 57.935 56.100 0.019 0.000 0.951 104 R CB -0.617 29.682 30.300 -0.003 0.000 0.851 104 R HN 0.306 nan 8.270 nan 0.000 0.434 105 I N 0.954 121.472 120.570 -0.087 0.000 2.252 105 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 105 I C 2.515 178.556 176.117 -0.127 0.000 1.102 105 I CA 0.832 61.986 61.300 -0.244 0.000 1.385 105 I CB -0.178 37.561 38.000 -0.434 0.000 1.064 105 I HN 0.297 nan 8.210 nan 0.000 0.414 106 L N 0.519 121.730 121.223 -0.020 0.000 2.046 106 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 106 L C 2.468 179.376 176.870 0.063 0.000 1.077 106 L CA 1.935 56.805 54.840 0.049 0.000 0.747 106 L CB -0.896 41.226 42.059 0.105 0.000 0.896 106 L HN 0.327 nan 8.230 nan 0.000 0.432 107 G N -0.649 108.181 108.800 0.050 0.000 2.440 107 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 107 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 107 G C 1.116 176.072 174.900 0.093 0.000 1.154 107 G CA 0.873 46.005 45.100 0.054 0.000 0.767 107 G HN 0.362 nan 8.290 nan 0.000 0.552 108 D N -0.147 120.293 120.400 0.067 0.000 2.144 108 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 108 D C 2.547 178.915 176.300 0.114 0.000 0.978 108 D CA 0.678 54.735 54.000 0.096 0.000 0.833 108 D CB -0.437 40.408 40.800 0.075 0.000 0.961 108 D HN 0.292 nan 8.370 nan 0.000 0.470 109 C N 0.341 119.706 119.300 0.108 0.000 2.440 109 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 109 C C 2.643 177.676 174.990 0.071 0.000 1.295 109 C CA -0.096 58.983 59.018 0.103 0.000 1.738 109 C CB -0.885 26.920 27.740 0.109 0.000 1.987 109 C HN 0.304 nan 8.230 nan 0.000 0.492 110 L N 1.161 122.445 121.223 0.101 0.000 2.046 110 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 110 L C 2.499 179.441 176.870 0.121 0.000 1.077 110 L CA 2.177 57.088 54.840 0.118 0.000 0.747 110 L CB -1.252 40.932 42.059 0.209 0.000 0.896 110 L HN 0.280 nan 8.230 nan 0.000 0.432 111 T N -1.046 113.640 114.554 0.219 0.000 2.684 111 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 111 T C 1.975 176.613 174.700 -0.104 0.000 1.036 111 T CA 1.809 64.017 62.100 0.182 0.000 1.148 111 T CB -0.475 68.566 68.868 0.288 0.000 0.863 111 T HN 0.213 nan 8.240 nan 0.000 0.436 112 V N 1.094 120.983 119.914 -0.043 0.000 2.287 112 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 112 V C 2.652 178.646 176.094 -0.167 0.000 1.053 112 V CA 1.405 63.648 62.300 -0.096 0.000 1.027 112 V CB -0.651 31.161 31.823 -0.019 0.000 0.646 112 V HN 0.322 nan 8.190 nan 0.000 0.447 113 V N -0.435 119.399 119.914 -0.134 0.000 2.427 113 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 113 V C 2.133 178.075 176.094 -0.252 0.000 1.051 113 V CA 1.972 64.179 62.300 -0.155 0.000 1.048 113 V CB -0.397 31.364 31.823 -0.103 0.000 0.666 113 V HN 0.443 nan 8.190 nan 0.000 0.456 114 I N 0.229 120.590 120.570 -0.348 0.000 2.315 114 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 114 I C 2.649 178.373 176.117 -0.654 0.000 1.117 114 I CA 1.289 62.290 61.300 -0.498 0.000 1.404 114 I CB -0.514 37.100 38.000 -0.642 0.000 1.071 114 I HN 0.298 nan 8.210 nan 0.000 0.419 115 A N 0.870 123.160 122.820 -0.884 0.000 1.902 115 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 115 A C 2.541 179.893 177.584 -0.386 0.000 1.181 115 A CA 1.857 53.340 52.037 -0.923 0.000 0.623 115 A CB -0.765 17.753 19.000 -0.803 0.000 0.818 115 A HN 0.429 nan 8.150 nan 0.000 0.443 116 A N 0.039 122.691 122.820 -0.280 0.000 1.933 116 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 116 A C 2.077 179.570 177.584 -0.151 0.000 1.175 116 A CA 1.758 53.695 52.037 -0.167 0.000 0.628 116 A CB -0.662 18.258 19.000 -0.132 0.000 0.814 116 A HN 0.666 nan 8.150 nan 0.000 0.444 117 N N -0.059 118.527 118.700 -0.191 0.000 2.216 117 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 117 N C 1.577 177.008 175.510 -0.132 0.000 1.017 117 N CA 1.142 54.098 53.050 -0.157 0.000 0.861 117 N CB -0.093 38.282 38.487 -0.186 0.000 0.986 117 N HN 0.496 nan 8.380 nan 0.000 0.428 118 L N 0.294 121.428 121.223 -0.149 0.000 2.446 118 L HA 0.159 4.499 4.340 -0.000 0.000 0.219 118 L C 1.734 178.590 176.870 -0.022 0.000 1.116 118 L CA 0.323 55.118 54.840 -0.074 0.000 0.844 118 L CB -0.619 41.424 42.059 -0.027 0.000 0.970 118 L HN 0.222 nan 8.230 nan 0.000 0.457 119 G N 1.155 109.936 108.800 -0.032 0.000 2.672 119 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.324 119 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.324 119 G C 0.649 175.580 174.900 0.052 0.000 1.286 119 G CA 0.641 45.743 45.100 0.003 0.000 1.004 119 G HN 0.296 nan 8.290 nan 0.000 0.548 120 D N 1.104 121.522 120.400 0.030 0.000 2.265 120 D HA 0.039 4.679 4.640 -0.000 0.000 0.208 120 D C 2.646 178.966 176.300 0.035 0.000 0.977 120 D CA 1.558 55.577 54.000 0.032 0.000 0.871 120 D CB -0.495 40.312 40.800 0.012 0.000 0.925 120 D HN 0.683 nan 8.370 nan 0.000 0.485 121 A N 0.215 123.057 122.820 0.037 0.000 2.119 121 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 121 A C 1.010 178.630 177.584 0.060 0.000 1.153 121 A CA -0.065 51.987 52.037 0.026 0.000 0.692 121 A CB -0.511 18.493 19.000 0.007 0.000 0.799 121 A HN 0.131 nan 8.150 nan 0.000 0.458 122 F N 3.189 123.097 119.950 -0.070 0.000 2.661 122 F HA 0.225 4.752 4.527 -0.000 0.000 0.356 122 F C 1.238 177.014 175.800 -0.039 0.000 1.244 122 F CA -0.226 57.729 58.000 -0.074 0.000 1.290 122 F CB -0.630 38.317 39.000 -0.088 0.000 1.677 122 F HN 0.175 nan 8.300 nan 0.000 0.649 123 T N -0.722 113.698 114.554 -0.223 0.000 2.726 123 T HA 0.126 4.476 4.350 -0.000 0.000 0.294 123 T C 1.523 176.051 174.700 -0.287 0.000 1.013 123 T CA -0.456 61.534 62.100 -0.183 0.000 0.996 123 T CB 1.003 69.801 68.868 -0.118 0.000 1.016 123 T HN 0.133 nan 8.240 nan 0.000 0.529 124 V N 0.792 120.610 119.914 -0.160 0.000 2.287 124 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 124 V C 2.854 178.860 176.094 -0.147 0.000 1.053 124 V CA 2.388 64.605 62.300 -0.138 0.000 1.027 124 V CB -1.131 30.654 31.823 -0.063 0.000 0.646 124 V HN 1.045 nan 8.190 nan 0.000 0.447 125 E N -0.184 119.947 120.200 -0.115 0.000 2.118 125 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 125 E C 2.245 178.783 176.600 -0.104 0.000 0.992 125 E CA 1.853 58.207 56.400 -0.077 0.000 0.804 125 E CB -0.087 29.583 29.700 -0.050 0.000 0.741 125 E HN 0.650 nan 8.360 nan 0.000 0.458 126 T N 0.424 114.853 114.554 -0.209 0.000 2.737 126 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 126 T C 1.811 176.327 174.700 -0.308 0.000 1.038 126 T CA 1.348 63.295 62.100 -0.255 0.000 1.144 126 T CB -0.183 68.455 68.868 -0.383 0.000 0.866 126 T HN 0.252 nan 8.240 nan 0.000 0.434 127 Q N -0.148 119.304 119.800 -0.579 0.000 2.124 127 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 127 Q C 2.444 178.455 176.000 0.020 0.000 0.977 127 Q CA 1.430 57.035 55.803 -0.330 0.000 0.850 127 Q CB -0.361 28.180 28.738 -0.327 0.000 0.901 127 Q HN 0.518 nan 8.270 nan 0.000 0.429 128 C N 0.068 119.362 119.300 -0.010 0.000 2.413 128 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 128 C C 2.845 177.916 174.990 0.136 0.000 1.236 128 C CA 1.000 60.053 59.018 0.059 0.000 1.735 128 C CB -1.332 26.427 27.740 0.032 0.000 2.031 128 C HN 0.717 nan 8.230 nan 0.000 0.474 129 A N -0.668 122.243 122.820 0.152 0.000 1.898 129 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 129 A C 1.947 179.744 177.584 0.356 0.000 1.181 129 A CA 1.460 53.648 52.037 0.252 0.000 0.620 129 A CB -0.783 18.331 19.000 0.190 0.000 0.819 129 A HN 0.511 nan 8.150 nan 0.000 0.442 130 F N 0.458 120.509 119.950 0.168 0.000 2.146 130 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 130 F C 2.418 178.409 175.800 0.318 0.000 1.096 130 F CA 2.002 60.158 58.000 0.261 0.000 1.275 130 F CB -0.356 38.797 39.000 0.255 0.000 1.008 130 F HN 0.319 nan 8.300 nan 0.000 0.480 131 Q N 1.061 121.012 119.800 0.251 0.000 2.084 131 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 131 Q C 2.280 178.335 176.000 0.092 0.000 0.978 131 Q CA 2.147 58.024 55.803 0.122 0.000 0.844 131 Q CB -0.473 28.348 28.738 0.139 0.000 0.898 131 Q HN 0.456 nan 8.270 nan 0.000 0.426 132 K N -1.037 119.461 120.400 0.163 0.000 2.057 132 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 132 K C 1.946 178.705 176.600 0.265 0.000 1.049 132 K CA 1.397 57.778 56.287 0.156 0.000 0.931 132 K CB -0.421 32.188 32.500 0.183 0.000 0.714 132 K HN 0.303 nan 8.250 nan 0.000 0.440 133 F N 1.575 121.665 119.950 0.234 0.000 2.113 133 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 133 F C 1.675 177.470 175.800 -0.009 0.000 1.103 133 F CA 1.308 59.443 58.000 0.226 0.000 1.248 133 F CB -0.214 38.830 39.000 0.073 0.000 0.999 133 F HN -0.040 nan 8.300 nan 0.000 0.475 134 L N -0.054 121.060 121.223 -0.181 0.000 2.083 134 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 134 L C 2.789 179.527 176.870 -0.219 0.000 1.083 134 L CA 1.128 55.776 54.840 -0.319 0.000 0.752 134 L CB -1.170 40.724 42.059 -0.275 0.000 0.899 134 L HN 0.280 nan 8.230 nan 0.000 0.433 135 A N -0.485 122.271 122.820 -0.108 0.000 1.933 135 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 135 A C 2.309 179.854 177.584 -0.064 0.000 1.175 135 A CA 1.674 53.672 52.037 -0.065 0.000 0.628 135 A CB -0.682 18.293 19.000 -0.042 0.000 0.814 135 A HN 0.209 nan 8.150 nan 0.000 0.444 136 V N -0.620 119.243 119.914 -0.085 0.000 2.379 136 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 136 V C 2.555 178.575 176.094 -0.123 0.000 1.044 136 V CA 1.787 64.059 62.300 -0.046 0.000 1.036 136 V CB -0.469 31.380 31.823 0.045 0.000 0.664 136 V HN 0.367 nan 8.190 nan 0.000 0.453 137 V N -0.405 119.295 119.914 -0.358 0.000 2.358 137 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 137 V C 2.416 178.220 176.094 -0.482 0.000 1.047 137 V CA 1.763 63.717 62.300 -0.576 0.000 1.035 137 V CB -0.280 31.057 31.823 -0.811 0.000 0.658 137 V HN 0.396 nan 8.190 nan 0.000 0.452 138 V N -0.616 119.114 119.914 -0.306 0.000 2.407 138 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 138 V C 2.118 178.151 176.094 -0.100 0.000 1.055 138 V CA 2.361 64.541 62.300 -0.200 0.000 1.049 138 V CB -0.693 31.090 31.823 -0.067 0.000 0.662 138 V HN 0.585 nan 8.190 nan 0.000 0.455 139 F N 1.353 121.206 119.950 -0.162 0.000 2.102 139 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 139 F C 2.325 178.067 175.800 -0.097 0.000 1.105 139 F CA 1.613 59.553 58.000 -0.100 0.000 1.239 139 F CB -0.374 38.577 39.000 -0.082 0.000 0.991 139 F HN 0.088 nan 8.300 nan 0.000 0.474 140 A N 0.474 123.231 122.820 -0.104 0.000 1.940 140 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 140 A C 2.201 179.657 177.584 -0.214 0.000 1.176 140 A CA 1.773 53.722 52.037 -0.147 0.000 0.631 140 A CB -1.208 17.757 19.000 -0.058 0.000 0.814 140 A HN 0.516 nan 8.150 nan 0.000 0.446 141 L N -0.953 120.056 121.223 -0.356 0.000 2.275 141 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 141 L C 2.455 179.291 176.870 -0.056 0.000 1.119 141 L CA 0.789 55.404 54.840 -0.374 0.000 0.790 141 L CB -0.272 41.192 42.059 -0.991 0.000 0.919 141 L HN 0.500 nan 8.230 nan 0.000 0.443 142 G N -1.262 107.476 108.800 -0.103 0.000 3.042 142 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.212 142 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.212 142 G C 1.622 176.519 174.900 -0.005 0.000 1.166 142 G CA -0.283 44.791 45.100 -0.043 0.000 0.767 142 G HN 0.182 nan 8.290 nan 0.000 0.546 143 R N 0.165 120.586 120.500 -0.131 0.000 2.115 143 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 143 R C 1.324 177.644 176.300 0.033 0.000 1.111 143 R CA 0.788 56.790 56.100 -0.165 0.000 0.976 143 R CB 0.090 30.272 30.300 -0.197 0.000 0.870 143 R HN 0.024 nan 8.270 nan 0.000 0.445 144 K N -0.121 120.354 120.400 0.124 0.000 2.410 144 K HA 0.090 4.410 4.320 -0.000 0.000 0.200 144 K C -0.499 176.203 176.600 0.170 0.000 1.023 144 K CA 0.013 56.375 56.287 0.124 0.000 1.149 144 K CB -0.034 32.507 32.500 0.068 0.000 0.859 144 K HN 0.082 nan 8.250 nan 0.000 0.514 145 Y N 1.611 121.950 120.300 0.063 0.000 2.377 145 Y HA 0.090 4.640 4.550 -0.000 0.000 0.330 145 Y C 1.067 177.014 175.900 0.078 0.000 1.108 145 Y CA 0.007 58.126 58.100 0.032 0.000 1.308 145 Y CB 0.423 38.886 38.460 0.005 0.000 1.216 145 Y HN 0.282 nan 8.280 nan 0.000 0.518 146 H N 0.000 119.140 119.070 0.117 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.785 29.762 0.039 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496