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 3a59_1_F DATA FIRST_RESID 1 DATA SEQUENCE VQWSAEEKQL ISGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFTK EFTPECQAAW QKLVRVVAHA LARKYH 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 0.000 175.916 176.094 -0.297 0.000 1.182 1 V CA 0.000 62.118 62.300 -0.303 0.000 1.235 1 V CB 0.000 31.561 31.823 -0.437 0.000 1.184 2 Q N 1.451 121.048 119.800 -0.338 0.000 2.312 2 Q HA 0.570 4.910 4.340 -0.000 0.000 0.263 2 Q C -1.882 173.921 176.000 -0.328 0.000 0.995 2 Q CA -0.537 55.131 55.803 -0.224 0.000 0.853 2 Q CB 2.091 30.751 28.738 -0.130 0.000 1.300 2 Q HN 0.671 nan 8.270 nan 0.000 0.448 3 W N 1.973 123.230 121.300 -0.072 0.000 2.478 3 W HA 0.372 5.032 4.660 0.000 0.000 0.318 3 W C 0.332 176.812 176.519 -0.066 0.000 1.062 3 W CA -0.611 56.687 57.345 -0.079 0.000 1.210 3 W CB 1.685 31.088 29.460 -0.096 0.000 1.325 3 W HN 0.577 nan 8.180 nan 0.000 0.496 4 S N 1.885 117.681 115.700 0.161 0.000 2.600 4 S HA 0.500 4.970 4.470 -0.000 0.000 0.265 4 S C 1.150 175.796 174.600 0.076 0.000 1.325 4 S CA 0.029 58.278 58.200 0.082 0.000 1.002 4 S CB 1.354 64.582 63.200 0.046 0.000 0.921 4 S HN 0.671 nan 8.310 nan 0.000 0.554 5 A N 2.038 124.880 122.820 0.038 0.000 1.834 5 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 5 A C 2.222 179.811 177.584 0.009 0.000 1.203 5 A CA 1.697 53.745 52.037 0.018 0.000 0.621 5 A CB -1.402 17.604 19.000 0.009 0.000 0.841 5 A HN 1.037 nan 8.150 nan 0.000 0.446 6 E N 0.582 120.787 120.200 0.009 0.000 2.333 6 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 6 E C 1.436 178.034 176.600 -0.003 0.000 1.010 6 E CA 1.532 57.932 56.400 0.001 0.000 0.841 6 E CB -0.632 29.070 29.700 0.003 0.000 0.757 6 E HN 0.797 nan 8.360 nan 0.000 0.508 7 E N 1.121 121.335 120.200 0.022 0.000 2.153 7 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 7 E C 1.956 178.519 176.600 -0.062 0.000 0.988 7 E CA 1.158 57.586 56.400 0.046 0.000 0.811 7 E CB 0.002 29.820 29.700 0.197 0.000 0.746 7 E HN 0.390 nan 8.360 nan 0.000 0.466 8 K N 0.577 120.921 120.400 -0.093 0.000 2.211 8 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 8 K C 2.230 178.744 176.600 -0.144 0.000 1.052 8 K CA 0.502 56.672 56.287 -0.196 0.000 0.973 8 K CB 0.013 32.410 32.500 -0.173 0.000 0.766 8 K HN 0.053 nan 8.250 nan 0.000 0.466 9 Q N 1.486 121.240 119.800 -0.078 0.000 2.297 9 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 9 Q C 1.869 177.852 176.000 -0.029 0.000 0.962 9 Q CA 0.798 56.577 55.803 -0.042 0.000 0.879 9 Q CB 0.194 28.920 28.738 -0.021 0.000 0.947 9 Q HN 0.350 nan 8.270 nan 0.000 0.462 10 L N 0.142 121.335 121.223 -0.050 0.000 2.084 10 L HA -0.085 4.255 4.340 -0.000 0.000 0.202 10 L C 2.514 179.372 176.870 -0.019 0.000 1.074 10 L CA 0.516 55.339 54.840 -0.029 0.000 0.757 10 L CB -0.303 41.731 42.059 -0.041 0.000 0.918 10 L HN 0.206 nan 8.230 nan 0.000 0.444 11 I N -0.085 120.361 120.570 -0.207 0.000 2.069 11 I HA -0.389 3.781 4.170 -0.000 0.000 0.237 11 I C 2.853 178.950 176.117 -0.033 0.000 1.053 11 I CA 1.945 62.977 61.300 -0.447 0.000 1.311 11 I CB -0.557 36.962 38.000 -0.803 0.000 1.030 11 I HN 0.402 nan 8.210 nan 0.000 0.398 12 S N 1.229 116.896 115.700 -0.055 0.000 2.363 12 S HA -0.170 4.300 4.470 -0.000 0.000 0.218 12 S C 2.264 177.000 174.600 0.227 0.000 1.035 12 S CA 1.230 59.510 58.200 0.133 0.000 1.043 12 S CB -1.716 61.502 63.200 0.030 0.000 0.986 12 S HN 0.505 nan 8.310 nan 0.000 0.423 13 G N 2.347 111.217 108.800 0.118 0.000 2.759 13 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.224 13 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.224 13 G C 1.425 176.416 174.900 0.152 0.000 1.173 13 G CA 1.576 46.741 45.100 0.108 0.000 0.770 13 G HN 0.518 nan 8.290 nan 0.000 0.626 14 L N -0.507 120.828 121.223 0.185 0.000 2.093 14 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 14 L C 2.407 179.434 176.870 0.261 0.000 1.085 14 L CA 1.551 56.478 54.840 0.145 0.000 0.755 14 L CB -0.443 41.666 42.059 0.082 0.000 0.904 14 L HN 0.566 nan 8.230 nan 0.000 0.435 15 W N 0.048 121.486 121.300 0.230 0.000 2.424 15 W HA -0.163 4.497 4.660 -0.000 0.000 0.264 15 W C 1.680 178.297 176.519 0.164 0.000 1.229 15 W CA 0.862 58.359 57.345 0.255 0.000 1.208 15 W CB -0.110 29.504 29.460 0.257 0.000 1.127 15 W HN 0.362 nan 8.180 nan 0.000 0.588 16 G N 0.710 109.546 108.800 0.060 0.000 2.448 16 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 16 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 16 G C 1.395 176.248 174.900 -0.079 0.000 1.135 16 G CA 0.728 45.797 45.100 -0.052 0.000 0.784 16 G HN 0.148 nan 8.290 nan 0.000 0.543 17 K N -0.049 120.373 120.400 0.036 0.000 2.242 17 K HA 0.200 4.520 4.320 -0.000 0.000 0.200 17 K C 0.945 177.561 176.600 0.027 0.000 1.050 17 K CA -0.257 56.086 56.287 0.092 0.000 0.981 17 K CB -0.016 32.673 32.500 0.315 0.000 0.795 17 K HN 0.088 nan 8.250 nan 0.000 0.477 18 V N 3.500 123.436 119.914 0.037 0.000 2.699 18 V HA -0.186 3.934 4.120 -0.000 0.000 0.296 18 V C 0.271 176.227 176.094 -0.229 0.000 1.030 18 V CA 0.431 62.691 62.300 -0.066 0.000 1.219 18 V CB -0.924 30.702 31.823 -0.328 0.000 0.848 18 V HN 0.344 nan 8.190 nan 0.000 0.468 19 N N 4.559 123.147 118.700 -0.187 0.000 2.448 19 N HA 0.173 4.912 4.740 -0.000 0.000 0.250 19 N C 0.969 176.376 175.510 -0.171 0.000 1.136 19 N CA -0.549 52.392 53.050 -0.182 0.000 0.953 19 N CB 0.935 39.325 38.487 -0.162 0.000 1.251 19 N HN 0.472 nan 8.380 nan 0.000 0.502 20 V N 3.562 123.385 119.914 -0.152 0.000 2.287 20 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 20 V C 2.466 178.531 176.094 -0.049 0.000 1.053 20 V CA 2.189 64.445 62.300 -0.073 0.000 1.027 20 V CB -1.141 30.668 31.823 -0.023 0.000 0.646 20 V HN 0.807 nan 8.190 nan 0.000 0.447 21 A N -0.061 122.727 122.820 -0.053 0.000 1.948 21 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 21 A C 1.993 179.549 177.584 -0.045 0.000 1.177 21 A CA 2.266 54.281 52.037 -0.038 0.000 0.636 21 A CB -0.509 18.471 19.000 -0.034 0.000 0.815 21 A HN 0.613 nan 8.150 nan 0.000 0.449 22 D N -1.099 119.256 120.400 -0.076 0.000 2.269 22 D HA -0.018 4.622 4.640 -0.000 0.000 0.220 22 D C 2.001 178.236 176.300 -0.107 0.000 0.962 22 D CA 1.092 55.046 54.000 -0.076 0.000 0.884 22 D CB -0.603 40.155 40.800 -0.071 0.000 1.023 22 D HN 0.416 nan 8.370 nan 0.000 0.484 23 C N 1.278 120.470 119.300 -0.181 0.000 2.422 23 C HA 0.017 4.477 4.460 -0.000 0.000 0.279 23 C C 2.715 177.648 174.990 -0.095 0.000 1.305 23 C CA 0.833 59.740 59.018 -0.185 0.000 1.757 23 C CB -1.143 26.468 27.740 -0.215 0.000 1.962 23 C HN 0.430 nan 8.230 nan 0.000 0.499 24 G N 0.716 109.481 108.800 -0.058 0.000 2.433 24 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 24 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 24 G C 1.900 176.783 174.900 -0.029 0.000 1.186 24 G CA 1.088 46.169 45.100 -0.031 0.000 0.779 24 G HN 0.591 nan 8.290 nan 0.000 0.543 25 A N 0.459 123.265 122.820 -0.025 0.000 1.877 25 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 25 A C 2.164 179.743 177.584 -0.008 0.000 1.186 25 A CA 1.963 53.996 52.037 -0.007 0.000 0.620 25 A CB -0.473 18.526 19.000 -0.003 0.000 0.822 25 A HN 0.440 nan 8.150 nan 0.000 0.443 26 E N -0.449 119.739 120.200 -0.019 0.000 2.058 26 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 26 E C 2.357 178.943 176.600 -0.022 0.000 0.997 26 E CA 1.042 57.434 56.400 -0.015 0.000 0.801 26 E CB -0.251 29.445 29.700 -0.006 0.000 0.746 26 E HN 0.595 nan 8.360 nan 0.000 0.450 27 A N 1.021 123.821 122.820 -0.035 0.000 1.902 27 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 27 A C 2.118 179.704 177.584 0.003 0.000 1.181 27 A CA 1.277 53.294 52.037 -0.032 0.000 0.623 27 A CB -0.514 18.448 19.000 -0.063 0.000 0.818 27 A HN 0.277 nan 8.150 nan 0.000 0.443 28 L N -0.474 120.758 121.223 0.014 0.000 2.072 28 L HA 0.111 4.451 4.340 -0.000 0.000 0.205 28 L C 2.586 179.479 176.870 0.038 0.000 1.079 28 L CA 2.032 56.900 54.840 0.047 0.000 0.752 28 L CB -1.037 41.047 42.059 0.041 0.000 0.906 28 L HN 0.326 nan 8.230 nan 0.000 0.436 29 A N 0.299 123.130 122.820 0.019 0.000 1.859 29 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 29 A C 2.396 179.976 177.584 -0.008 0.000 1.198 29 A CA 2.275 54.319 52.037 0.012 0.000 0.629 29 A CB -0.754 18.250 19.000 0.005 0.000 0.830 29 A HN 0.529 nan 8.150 nan 0.000 0.446 30 R N -1.082 119.403 120.500 -0.026 0.000 2.170 30 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 30 R C 2.055 178.303 176.300 -0.087 0.000 1.145 30 R CA 1.415 57.476 56.100 -0.065 0.000 0.984 30 R CB -0.615 29.643 30.300 -0.070 0.000 0.869 30 R HN 0.544 nan 8.270 nan 0.000 0.455 31 L N 0.848 122.062 121.223 -0.015 0.000 2.027 31 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 31 L C 1.837 178.711 176.870 0.007 0.000 1.074 31 L CA 1.679 56.540 54.840 0.034 0.000 0.745 31 L CB -0.293 41.845 42.059 0.132 0.000 0.898 31 L HN 0.105 nan 8.230 nan 0.000 0.433 32 L N -1.050 120.194 121.223 0.035 0.000 2.275 32 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 32 L C 2.325 179.173 176.870 -0.036 0.000 1.119 32 L CA 1.039 55.899 54.840 0.032 0.000 0.790 32 L CB -0.388 41.717 42.059 0.077 0.000 0.919 32 L HN 0.320 nan 8.230 nan 0.000 0.443 33 I N -1.615 118.911 120.570 -0.073 0.000 2.628 33 I HA -0.109 4.061 4.170 -0.000 0.000 0.255 33 I C 2.088 178.103 176.117 -0.170 0.000 1.119 33 I CA 0.409 61.653 61.300 -0.092 0.000 1.448 33 I CB 0.201 38.157 38.000 -0.073 0.000 1.133 33 I HN -0.085 nan 8.210 nan 0.000 0.438 34 V N -0.248 119.481 119.914 -0.308 0.000 2.951 34 V HA -0.090 4.030 4.120 -0.000 0.000 0.255 34 V C -0.217 175.444 176.094 -0.721 0.000 1.088 34 V CA 0.970 62.955 62.300 -0.525 0.000 1.109 34 V CB -0.491 30.897 31.823 -0.725 0.000 0.724 34 V HN 0.279 nan 8.190 nan 0.000 0.471 35 Y N -0.576 119.548 120.300 -0.293 0.000 2.681 35 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 35 Y C -2.019 173.544 175.900 -0.561 0.000 1.029 35 Y CA -3.448 54.258 58.100 -0.656 0.000 1.279 35 Y CB 0.698 38.636 38.460 -0.871 0.000 1.096 35 Y HN 0.106 nan 8.280 nan 0.000 0.580 36 P HA -0.177 nan 4.420 nan 0.000 0.215 36 P C 1.521 178.834 177.300 0.021 0.000 1.157 36 P CA 1.814 64.897 63.100 -0.029 0.000 0.868 36 P CB -0.047 31.696 31.700 0.071 0.000 0.788 37 W N 0.860 122.226 121.300 0.110 0.000 2.359 37 W HA -0.179 4.481 4.660 -0.000 0.000 0.275 37 W C 1.318 177.901 176.519 0.107 0.000 1.217 37 W CA 1.817 59.204 57.345 0.071 0.000 1.196 37 W CB -2.750 26.746 29.460 0.060 0.000 1.129 37 W HN -0.026 nan 8.180 nan 0.000 0.566 38 T N -1.604 112.932 114.554 -0.031 0.000 3.098 38 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 38 T C 1.407 176.211 174.700 0.172 0.000 1.145 38 T CA 1.429 63.612 62.100 0.137 0.000 1.092 38 T CB -0.474 68.414 68.868 0.034 0.000 0.908 38 T HN 0.522 nan 8.240 nan 0.000 0.526 39 Q N 0.238 120.100 119.800 0.103 0.000 2.451 39 Q HA 0.196 4.536 4.340 -0.000 0.000 0.206 39 Q C 2.299 178.272 176.000 -0.046 0.000 0.947 39 Q CA 0.107 55.965 55.803 0.091 0.000 0.937 39 Q CB -0.066 28.718 28.738 0.078 0.000 1.025 39 Q HN 0.556 nan 8.270 nan 0.000 0.511 40 R N 0.144 120.530 120.500 -0.191 0.000 2.189 40 R HA -0.065 4.275 4.340 -0.000 0.000 0.218 40 R C 0.620 176.542 176.300 -0.630 0.000 1.074 40 R CA 0.981 56.815 56.100 -0.443 0.000 0.991 40 R CB 0.167 30.094 30.300 -0.622 0.000 0.883 40 R HN 0.189 nan 8.270 nan 0.000 0.457 41 F N -1.302 118.435 119.950 -0.356 0.000 2.727 41 F HA 0.231 4.758 4.527 -0.000 0.000 0.302 41 F C 0.242 175.704 175.800 -0.563 0.000 1.097 41 F CA -0.257 57.455 58.000 -0.479 0.000 1.330 41 F CB 0.549 39.176 39.000 -0.622 0.000 1.084 41 F HN -0.078 nan 8.300 nan 0.000 0.578 42 F N -0.577 119.318 119.950 -0.091 0.000 2.764 42 F HA 0.473 5.000 4.527 -0.000 0.000 0.310 42 F C 1.755 177.423 175.800 -0.220 0.000 1.124 42 F CA -1.006 56.759 58.000 -0.391 0.000 1.252 42 F CB -0.844 37.733 39.000 -0.706 0.000 1.010 42 F HN -0.036 nan 8.300 nan 0.000 0.518 43 A N 0.208 123.056 122.820 0.047 0.000 2.084 43 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 43 A C 2.459 180.141 177.584 0.164 0.000 1.161 43 A CA 2.175 54.256 52.037 0.074 0.000 0.653 43 A CB -0.860 18.156 19.000 0.026 0.000 0.802 43 A HN 0.417 nan 8.150 nan 0.000 0.457 44 S N -0.908 114.944 115.700 0.254 0.000 2.419 44 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 44 S C 1.253 176.126 174.600 0.455 0.000 1.016 44 S CA 1.199 59.608 58.200 0.349 0.000 0.974 44 S CB -0.685 62.768 63.200 0.422 0.000 0.786 44 S HN 0.370 nan 8.310 nan 0.000 0.492 45 F N 3.040 123.035 119.950 0.074 0.000 2.816 45 F HA 0.434 4.961 4.527 0.000 0.000 0.302 45 F C 1.942 177.765 175.800 0.038 0.000 1.178 45 F CA -0.526 57.501 58.000 0.043 0.000 1.421 45 F CB -1.079 37.938 39.000 0.028 0.000 1.114 45 F HN 0.541 nan 8.300 nan 0.000 0.573 46 G N 0.628 109.557 108.800 0.214 0.000 2.488 46 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.237 46 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.237 46 G C -0.239 174.729 174.900 0.112 0.000 1.209 46 G CA -0.319 44.856 45.100 0.125 0.000 0.929 46 G HN 0.424 nan 8.290 nan 0.000 0.578 47 N N 1.028 119.778 118.700 0.084 0.000 2.470 47 N HA 0.466 5.206 4.740 -0.000 0.000 0.268 47 N C 0.185 175.741 175.510 0.075 0.000 1.136 47 N CA -0.059 53.032 53.050 0.068 0.000 0.961 47 N CB 0.408 38.925 38.487 0.049 0.000 1.067 47 N HN 0.698 nan 8.380 nan 0.000 0.468 48 L N 2.733 123.997 121.223 0.069 0.000 3.059 48 L HA 0.209 4.549 4.340 -0.000 0.000 0.298 48 L C 1.270 178.168 176.870 0.047 0.000 1.304 48 L CA -0.273 54.606 54.840 0.065 0.000 0.855 48 L CB 0.290 42.396 42.059 0.079 0.000 1.266 48 L HN 0.619 nan 8.230 nan 0.000 0.572 49 S N -1.891 113.833 115.700 0.039 0.000 2.458 49 S HA 0.108 4.578 4.470 -0.000 0.000 0.223 49 S C 0.849 175.463 174.600 0.024 0.000 1.019 49 S CA 0.325 58.543 58.200 0.030 0.000 0.937 49 S CB 0.176 63.392 63.200 0.027 0.000 0.788 49 S HN 0.435 nan 8.310 nan 0.000 0.511 50 S N 0.111 115.825 115.700 0.022 0.000 2.549 50 S HA 0.614 5.084 4.470 -0.000 0.000 0.280 50 S C -2.810 171.797 174.600 0.011 0.000 1.109 50 S CA -1.374 56.834 58.200 0.014 0.000 0.905 50 S CB 1.646 64.853 63.200 0.012 0.000 1.081 50 S HN -0.113 nan 8.310 nan 0.000 0.477 51 P HA -0.122 nan 4.420 nan 0.000 0.218 51 P C 1.215 178.515 177.300 0.001 0.000 1.150 51 P CA 1.677 64.775 63.100 -0.003 0.000 0.841 51 P CB -0.136 31.558 31.700 -0.011 0.000 0.784 52 T N -1.244 113.312 114.554 0.004 0.000 2.814 52 T HA 0.021 4.371 4.350 -0.000 0.000 0.254 52 T C 1.902 176.610 174.700 0.012 0.000 1.037 52 T CA 1.261 63.365 62.100 0.005 0.000 1.143 52 T CB -0.936 67.934 68.868 0.004 0.000 0.866 52 T HN 0.012 nan 8.240 nan 0.000 0.431 53 A N 1.590 124.420 122.820 0.016 0.000 1.873 53 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 53 A C 2.279 179.882 177.584 0.032 0.000 1.193 53 A CA 1.591 53.642 52.037 0.024 0.000 0.629 53 A CB -1.030 17.986 19.000 0.026 0.000 0.826 53 A HN 0.527 nan 8.150 nan 0.000 0.447 54 I N -0.514 120.075 120.570 0.032 0.000 2.208 54 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 54 I C 1.852 177.990 176.117 0.035 0.000 1.097 54 I CA 0.752 62.077 61.300 0.040 0.000 1.363 54 I CB -0.287 37.732 38.000 0.032 0.000 1.051 54 I HN 0.203 nan 8.210 nan 0.000 0.413 55 L N 0.532 121.768 121.223 0.021 0.000 2.551 55 L HA -0.021 4.319 4.340 -0.000 0.000 0.228 55 L C 2.183 179.064 176.870 0.018 0.000 1.153 55 L CA 1.457 56.307 54.840 0.016 0.000 0.851 55 L CB -1.610 40.452 42.059 0.006 0.000 0.959 55 L HN 0.262 nan 8.230 nan 0.000 0.451 56 G N -1.361 107.453 108.800 0.022 0.000 2.743 56 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.206 56 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.206 56 G C 0.767 175.683 174.900 0.026 0.000 1.115 56 G CA -0.312 44.800 45.100 0.020 0.000 0.782 56 G HN 0.378 nan 8.290 nan 0.000 0.524 57 N N 1.329 120.054 118.700 0.041 0.000 2.407 57 N HA 0.112 4.852 4.740 -0.000 0.000 0.250 57 N C -0.726 174.806 175.510 0.038 0.000 1.236 57 N CA -0.713 52.368 53.050 0.051 0.000 0.879 57 N CB 1.829 40.372 38.487 0.093 0.000 1.088 57 N HN -0.042 nan 8.380 nan 0.000 0.450 58 P HA -0.081 nan 4.420 nan 0.000 0.220 58 P C 1.078 178.359 177.300 -0.031 0.000 1.154 58 P CA 1.113 64.208 63.100 -0.009 0.000 0.830 58 P CB 0.227 31.912 31.700 -0.025 0.000 0.803 59 M N -0.041 119.513 119.600 -0.077 0.000 2.084 59 M HA -0.118 4.362 4.480 -0.000 0.000 0.259 59 M C 2.297 178.604 176.300 0.012 0.000 1.072 59 M CA 1.655 56.802 55.300 -0.255 0.000 1.107 59 M CB -1.738 30.478 32.600 -0.642 0.000 1.299 59 M HN -0.260 nan 8.290 nan 0.000 0.413 60 V N 0.525 120.615 119.914 0.293 0.000 2.280 60 V HA -0.354 3.766 4.120 -0.000 0.000 0.258 60 V C 2.545 178.735 176.094 0.160 0.000 1.081 60 V CA 2.546 65.023 62.300 0.296 0.000 1.070 60 V CB -1.003 30.924 31.823 0.172 0.000 0.666 60 V HN 0.500 nan 8.190 nan 0.000 0.450 61 R N -0.588 119.963 120.500 0.085 0.000 2.127 61 R HA 0.037 4.377 4.340 -0.000 0.000 0.217 61 R C 2.209 178.527 176.300 0.031 0.000 1.074 61 R CA 1.112 57.238 56.100 0.044 0.000 0.991 61 R CB -0.199 30.114 30.300 0.021 0.000 0.895 61 R HN 0.511 nan 8.270 nan 0.000 0.450 62 A N -0.295 122.538 122.820 0.022 0.000 1.970 62 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 62 A C 1.812 179.427 177.584 0.051 0.000 1.170 62 A CA 1.373 53.416 52.037 0.009 0.000 0.645 62 A CB -0.563 18.417 19.000 -0.034 0.000 0.816 62 A HN 0.542 nan 8.150 nan 0.000 0.447 63 H N -0.402 118.671 119.070 0.006 0.000 2.470 63 H HA 0.099 4.654 4.556 -0.000 0.000 0.289 63 H C 1.973 177.344 175.328 0.071 0.000 1.033 63 H CA 1.395 57.483 56.048 0.068 0.000 1.331 63 H CB -0.361 29.523 29.762 0.203 0.000 1.414 63 H HN 0.304 nan 8.280 nan 0.000 0.545 64 G N 0.581 109.355 108.800 -0.042 0.000 2.408 64 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 64 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 64 G C 1.689 176.547 174.900 -0.069 0.000 1.150 64 G CA 0.703 45.752 45.100 -0.084 0.000 0.776 64 G HN 0.470 nan 8.290 nan 0.000 0.542 65 K N 1.372 121.752 120.400 -0.034 0.000 2.002 65 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 65 K C 2.600 179.209 176.600 0.015 0.000 1.048 65 K CA 1.715 58.001 56.287 -0.002 0.000 0.930 65 K CB -0.257 32.246 32.500 0.004 0.000 0.714 65 K HN 0.379 nan 8.250 nan 0.000 0.438 66 K N 0.292 120.686 120.400 -0.010 0.000 2.147 66 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 66 K C 1.884 178.501 176.600 0.029 0.000 1.049 66 K CA 1.471 57.766 56.287 0.013 0.000 0.936 66 K CB -0.407 32.101 32.500 0.014 0.000 0.722 66 K HN 0.004 nan 8.250 nan 0.000 0.446 67 V N 1.740 121.637 119.914 -0.028 0.000 2.392 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 67 V C 2.380 178.668 176.094 0.324 0.000 1.059 67 V CA 1.392 63.750 62.300 0.096 0.000 1.051 67 V CB -0.524 31.320 31.823 0.035 0.000 0.658 67 V HN 0.260 nan 8.190 nan 0.000 0.455 68 L N 0.054 121.418 121.223 0.235 0.000 1.988 68 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 68 L C 2.558 179.657 176.870 0.381 0.000 1.071 68 L CA 2.545 57.575 54.840 0.315 0.000 0.744 68 L CB -1.400 40.778 42.059 0.197 0.000 0.893 68 L HN 0.401 nan 8.230 nan 0.000 0.433 69 T N -0.914 113.799 114.554 0.265 0.000 2.564 69 T HA -0.355 3.995 4.350 -0.000 0.000 0.264 69 T C 2.016 176.823 174.700 0.179 0.000 1.100 69 T CA 2.395 64.634 62.100 0.232 0.000 1.171 69 T CB -1.023 67.919 68.868 0.124 0.000 0.863 69 T HN 0.501 nan 8.240 nan 0.000 0.430 70 S N 0.504 116.258 115.700 0.091 0.000 2.390 70 S HA -0.225 4.245 4.470 -0.000 0.000 0.234 70 S C 1.750 176.340 174.600 -0.017 0.000 1.063 70 S CA 1.942 60.104 58.200 -0.064 0.000 1.108 70 S CB -0.826 62.289 63.200 -0.142 0.000 0.975 70 S HN 0.466 nan 8.310 nan 0.000 0.442 71 F N 1.798 121.793 119.950 0.075 0.000 2.250 71 F HA 0.063 4.590 4.527 -0.000 0.000 0.301 71 F C 2.530 178.238 175.800 -0.155 0.000 1.077 71 F CA 0.873 58.911 58.000 0.064 0.000 1.348 71 F CB -0.939 38.120 39.000 0.099 0.000 1.040 71 F HN 0.390 nan 8.300 nan 0.000 0.509 72 G N 0.142 108.983 108.800 0.068 0.000 2.480 72 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 72 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 72 G C 1.248 176.087 174.900 -0.102 0.000 1.200 72 G CA 1.246 46.325 45.100 -0.035 0.000 0.782 72 G HN 0.246 nan 8.290 nan 0.000 0.554 73 D N 1.095 121.483 120.400 -0.020 0.000 2.315 73 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 73 D C 2.457 178.715 176.300 -0.071 0.000 0.977 73 D CA 1.008 54.983 54.000 -0.042 0.000 0.894 73 D CB -0.254 40.509 40.800 -0.061 0.000 0.910 73 D HN 0.372 nan 8.370 nan 0.000 0.490 74 A N 0.471 123.238 122.820 -0.088 0.000 1.844 74 A HA -0.050 4.270 4.320 -0.000 0.000 0.212 74 A C 2.441 179.857 177.584 -0.281 0.000 1.221 74 A CA 0.700 52.671 52.037 -0.109 0.000 0.607 74 A CB -0.777 18.190 19.000 -0.056 0.000 0.878 74 A HN 0.097 nan 8.150 nan 0.000 0.451 75 V N 0.832 120.481 119.914 -0.443 0.000 2.418 75 V HA -0.348 3.772 4.120 -0.000 0.000 0.258 75 V C 2.113 177.971 176.094 -0.393 0.000 1.088 75 V CA 2.520 64.456 62.300 -0.606 0.000 1.091 75 V CB -0.952 30.216 31.823 -1.091 0.000 0.669 75 V HN 0.594 nan 8.190 nan 0.000 0.461 76 K N 0.134 120.378 120.400 -0.259 0.000 2.525 76 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 76 K C 0.524 177.042 176.600 -0.136 0.000 1.029 76 K CA 0.329 56.539 56.287 -0.128 0.000 1.029 76 K CB -0.007 32.468 32.500 -0.042 0.000 0.814 76 K HN 0.431 nan 8.250 nan 0.000 0.503 77 N N 0.360 118.945 118.700 -0.193 0.000 2.976 77 N HA 0.080 4.820 4.740 -0.000 0.000 0.249 77 N C -0.480 174.898 175.510 -0.220 0.000 1.258 77 N CA -0.149 52.802 53.050 -0.166 0.000 0.864 77 N CB 0.482 38.917 38.487 -0.087 0.000 1.551 77 N HN -0.076 nan 8.380 nan 0.000 0.607 78 L N 0.879 121.902 121.223 -0.334 0.000 2.558 78 L HA 0.217 4.557 4.340 -0.000 0.000 0.225 78 L C 0.429 177.268 176.870 -0.052 0.000 1.128 78 L CA 0.587 55.124 54.840 -0.505 0.000 0.868 78 L CB 0.272 41.581 42.059 -1.251 0.000 1.006 78 L HN 0.421 nan 8.230 nan 0.000 0.454 79 D N -1.122 119.267 120.400 -0.018 0.000 2.423 79 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 79 D C 0.332 176.656 176.300 0.040 0.000 1.068 79 D CA 0.363 54.403 54.000 0.066 0.000 0.860 79 D CB 0.423 41.241 40.800 0.030 0.000 0.992 79 D HN 0.067 nan 8.370 nan 0.000 0.504 80 N N 0.696 119.403 118.700 0.012 0.000 2.813 80 N HA 0.274 5.014 4.740 -0.000 0.000 0.282 80 N C 0.621 176.144 175.510 0.021 0.000 1.748 80 N CA -0.040 53.017 53.050 0.011 0.000 0.860 80 N CB 0.427 38.914 38.487 -0.000 0.000 1.204 80 N HN -0.052 nan 8.380 nan 0.000 0.490 81 I N 0.065 120.651 120.570 0.027 0.000 2.628 81 I HA -0.083 4.087 4.170 -0.000 0.000 0.255 81 I C 2.299 178.447 176.117 0.052 0.000 1.119 81 I CA 0.422 61.741 61.300 0.031 0.000 1.448 81 I CB -0.000 37.978 38.000 -0.037 0.000 1.133 81 I HN 0.342 nan 8.210 nan 0.000 0.438 82 K N 1.352 121.757 120.400 0.008 0.000 2.103 82 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 82 K C 1.550 178.189 176.600 0.065 0.000 1.048 82 K CA 1.864 58.161 56.287 0.017 0.000 0.930 82 K CB -0.377 32.120 32.500 -0.004 0.000 0.716 82 K HN 0.223 nan 8.250 nan 0.000 0.444 83 N N 0.632 119.363 118.700 0.053 0.000 2.188 83 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 83 N C 1.599 177.144 175.510 0.058 0.000 1.018 83 N CA 1.705 54.782 53.050 0.045 0.000 0.858 83 N CB -0.631 37.870 38.487 0.023 0.000 0.989 83 N HN 0.302 nan 8.380 nan 0.000 0.426 84 T N 0.177 114.789 114.554 0.096 0.000 2.833 84 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 84 T C 1.564 176.275 174.700 0.018 0.000 1.054 84 T CA 0.973 63.115 62.100 0.070 0.000 1.135 84 T CB -0.200 68.749 68.868 0.134 0.000 0.869 84 T HN 0.205 nan 8.240 nan 0.000 0.466 85 F N 0.722 120.621 119.950 -0.086 0.000 2.374 85 F HA 0.291 4.818 4.527 0.000 0.000 0.291 85 F C 2.558 178.315 175.800 -0.072 0.000 1.084 85 F CA 0.129 58.067 58.000 -0.103 0.000 1.413 85 F CB -0.537 38.371 39.000 -0.153 0.000 1.099 85 F HN 0.047 nan 8.300 nan 0.000 0.534 86 A N 0.751 123.641 122.820 0.116 0.000 1.913 86 A HA -0.494 3.826 4.320 -0.000 0.000 0.236 86 A C 1.995 179.592 177.584 0.022 0.000 1.760 86 A CA 2.918 54.985 52.037 0.051 0.000 0.740 86 A CB -1.495 17.525 19.000 0.033 0.000 0.847 86 A HN 0.487 nan 8.150 nan 0.000 0.508 87 Q N -0.364 119.436 119.800 0.001 0.000 2.096 87 Q HA -0.130 4.210 4.340 -0.000 0.000 0.208 87 Q C 1.725 177.724 176.000 -0.002 0.000 0.993 87 Q CA 2.316 58.111 55.803 -0.012 0.000 0.862 87 Q CB -0.426 28.292 28.738 -0.034 0.000 0.915 87 Q HN 0.704 nan 8.270 nan 0.000 0.416 88 L N 0.180 121.400 121.223 -0.005 0.000 2.599 88 L HA 0.056 4.396 4.340 -0.000 0.000 0.230 88 L C 2.226 179.162 176.870 0.110 0.000 1.141 88 L CA 0.430 55.304 54.840 0.056 0.000 0.877 88 L CB -0.217 41.828 42.059 -0.022 0.000 1.009 88 L HN 0.275 nan 8.230 nan 0.000 0.447 89 S N 0.245 115.974 115.700 0.047 0.000 2.335 89 S HA -0.147 4.323 4.470 -0.000 0.000 0.217 89 S C 1.769 176.341 174.600 -0.046 0.000 1.032 89 S CA 1.186 59.379 58.200 -0.011 0.000 0.985 89 S CB 0.093 63.281 63.200 -0.020 0.000 0.896 89 S HN 0.440 nan 8.310 nan 0.000 0.445 90 E N 0.820 121.000 120.200 -0.033 0.000 2.049 90 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 90 E C 2.155 178.736 176.600 -0.031 0.000 1.007 90 E CA 1.527 57.900 56.400 -0.045 0.000 0.809 90 E CB -0.464 29.221 29.700 -0.025 0.000 0.749 90 E HN 0.437 nan 8.360 nan 0.000 0.450 91 L N 0.916 122.137 121.223 -0.004 0.000 1.963 91 L HA -0.265 4.075 4.340 -0.000 0.000 0.220 91 L C 2.171 179.021 176.870 -0.033 0.000 1.076 91 L CA 2.163 56.987 54.840 -0.025 0.000 0.772 91 L CB -0.546 41.502 42.059 -0.019 0.000 0.892 91 L HN 0.119 nan 8.230 nan 0.000 0.435 92 H N -2.017 117.063 119.070 0.018 0.000 2.518 92 H HA -0.115 4.441 4.556 0.000 0.000 0.289 92 H C 2.019 177.410 175.328 0.105 0.000 1.051 92 H CA 1.550 57.655 56.048 0.095 0.000 1.280 92 H CB -0.085 29.763 29.762 0.145 0.000 1.380 92 H HN 0.456 nan 8.280 nan 0.000 0.566 93 C N -1.010 118.326 119.300 0.059 0.000 2.464 93 C HA 0.069 4.529 4.460 -0.000 0.000 0.348 93 C C 1.731 176.741 174.990 0.033 0.000 1.367 93 C CA 0.131 59.111 59.018 -0.062 0.000 2.012 93 C CB 0.356 27.784 27.740 -0.520 0.000 2.434 93 C HN 0.566 nan 8.230 nan 0.000 0.536 94 D N 0.211 120.571 120.400 -0.065 0.000 2.388 94 D HA 0.041 4.681 4.640 -0.000 0.000 0.208 94 D C 1.942 178.075 176.300 -0.277 0.000 1.035 94 D CA 0.736 54.674 54.000 -0.103 0.000 0.875 94 D CB 0.022 40.801 40.800 -0.036 0.000 0.984 94 D HN 0.215 nan 8.370 nan 0.000 0.508 95 K N 0.130 120.398 120.400 -0.221 0.000 2.190 95 K HA 0.263 4.583 4.320 -0.000 0.000 0.202 95 K C 1.818 178.278 176.600 -0.233 0.000 1.045 95 K CA 0.504 56.673 56.287 -0.195 0.000 0.976 95 K CB 0.229 32.669 32.500 -0.100 0.000 0.849 95 K HN 0.004 nan 8.250 nan 0.000 0.468 96 L N -0.860 120.252 121.223 -0.185 0.000 2.470 96 L HA 0.158 4.498 4.340 -0.000 0.000 0.219 96 L C -0.354 176.539 176.870 0.038 0.000 1.071 96 L CA -0.067 54.731 54.840 -0.069 0.000 0.850 96 L CB -0.213 41.795 42.059 -0.085 0.000 1.040 96 L HN 0.317 nan 8.230 nan 0.000 0.475 97 H N 0.412 119.545 119.070 0.106 0.000 2.794 97 H HA -0.082 4.474 4.556 -0.000 0.000 0.334 97 H C -0.679 174.672 175.328 0.038 0.000 1.154 97 H CA 0.045 56.172 56.048 0.132 0.000 1.129 97 H CB -1.758 28.083 29.762 0.132 0.000 1.600 97 H HN -0.014 nan 8.280 nan 0.000 0.410 98 V N 1.511 121.507 119.914 0.137 0.000 2.394 98 V HA 0.127 4.247 4.120 -0.000 0.000 0.282 98 V C 0.971 177.006 176.094 -0.099 0.000 1.031 98 V CA -0.601 61.628 62.300 -0.118 0.000 0.881 98 V CB 2.005 33.853 31.823 0.042 0.000 0.982 98 V HN 0.459 nan 8.190 nan 0.000 0.451 99 D N 5.665 125.884 120.400 -0.302 0.000 2.372 99 D HA 0.236 4.876 4.640 -0.000 0.000 0.243 99 D C -1.539 174.328 176.300 -0.722 0.000 1.121 99 D CA -1.173 52.577 54.000 -0.417 0.000 0.898 99 D CB 1.769 42.403 40.800 -0.277 0.000 1.202 99 D HN 0.241 nan 8.370 nan 0.000 0.428 100 P HA -0.162 nan 4.420 nan 0.000 0.213 100 P C 0.917 177.949 177.300 -0.446 0.000 1.170 100 P CA 1.085 63.842 63.100 -0.571 0.000 0.898 100 P CB 0.057 31.659 31.700 -0.163 0.000 0.787 101 E N -0.230 119.821 120.200 -0.250 0.000 2.279 101 E HA -0.260 4.090 4.350 -0.000 0.000 0.205 101 E C 1.601 178.141 176.600 -0.099 0.000 1.028 101 E CA 1.702 58.028 56.400 -0.123 0.000 0.830 101 E CB -0.849 28.794 29.700 -0.095 0.000 0.736 101 E HN 0.228 nan 8.360 nan 0.000 0.478 102 N N -0.775 117.805 118.700 -0.200 0.000 2.148 102 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 102 N C 1.569 177.127 175.510 0.080 0.000 1.031 102 N CA 1.239 54.240 53.050 -0.081 0.000 0.848 102 N CB -0.564 37.859 38.487 -0.106 0.000 1.005 102 N HN 0.185 nan 8.380 nan 0.000 0.427 103 F N 2.353 122.357 119.950 0.090 0.000 2.079 103 F HA -0.233 4.293 4.527 -0.000 0.000 0.296 103 F C 2.487 178.356 175.800 0.115 0.000 1.084 103 F CA 0.922 58.988 58.000 0.111 0.000 1.236 103 F CB -1.208 37.843 39.000 0.085 0.000 0.984 103 F HN 0.071 nan 8.300 nan 0.000 0.488 104 R N 1.327 121.971 120.500 0.240 0.000 2.115 104 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 104 R C 2.289 178.670 176.300 0.135 0.000 1.133 104 R CA 2.113 58.305 56.100 0.154 0.000 0.935 104 R CB -1.021 29.321 30.300 0.071 0.000 0.853 104 R HN 0.370 nan 8.270 nan 0.000 0.433 105 L N 0.612 121.884 121.223 0.081 0.000 1.989 105 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 105 L C 2.714 179.697 176.870 0.188 0.000 1.071 105 L CA 1.010 55.906 54.840 0.094 0.000 0.749 105 L CB -0.836 41.161 42.059 -0.103 0.000 0.890 105 L HN 0.198 nan 8.230 nan 0.000 0.431 106 L N 0.841 122.183 121.223 0.199 0.000 2.013 106 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 106 L C 2.411 179.361 176.870 0.133 0.000 1.073 106 L CA 2.298 57.253 54.840 0.192 0.000 0.753 106 L CB -1.238 40.979 42.059 0.263 0.000 0.890 106 L HN 0.194 nan 8.230 nan 0.000 0.432 107 G N -1.310 107.597 108.800 0.178 0.000 2.480 107 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 107 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 107 G C 1.302 176.263 174.900 0.101 0.000 1.200 107 G CA 0.866 46.052 45.100 0.143 0.000 0.782 107 G HN 0.430 nan 8.290 nan 0.000 0.554 108 D N 0.620 121.096 120.400 0.127 0.000 2.133 108 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 108 D C 2.545 178.889 176.300 0.074 0.000 0.997 108 D CA 0.654 54.721 54.000 0.111 0.000 0.840 108 D CB -0.253 40.624 40.800 0.129 0.000 0.947 108 D HN 0.408 nan 8.370 nan 0.000 0.452 109 I N 0.345 120.965 120.570 0.083 0.000 2.226 109 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 109 I C 2.355 178.454 176.117 -0.030 0.000 1.100 109 I CA 0.384 61.704 61.300 0.034 0.000 1.374 109 I CB -0.240 37.793 38.000 0.055 0.000 1.057 109 I HN 0.022 nan 8.210 nan 0.000 0.413 110 L N 0.992 122.185 121.223 -0.050 0.000 2.137 110 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 110 L C 2.246 179.029 176.870 -0.145 0.000 1.085 110 L CA 1.948 56.709 54.840 -0.132 0.000 0.760 110 L CB -0.486 41.442 42.059 -0.219 0.000 0.893 110 L HN 0.127 nan 8.230 nan 0.000 0.434 111 I N -0.745 119.772 120.570 -0.088 0.000 2.277 111 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 111 I C 2.559 178.526 176.117 -0.249 0.000 1.094 111 I CA 1.276 62.503 61.300 -0.122 0.000 1.393 111 I CB -0.902 37.110 38.000 0.021 0.000 1.078 111 I HN 0.255 nan 8.210 nan 0.000 0.417 112 I N 0.420 120.901 120.570 -0.148 0.000 2.226 112 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 112 I C 2.562 178.580 176.117 -0.165 0.000 1.100 112 I CA 1.030 62.240 61.300 -0.149 0.000 1.374 112 I CB -0.311 37.642 38.000 -0.079 0.000 1.057 112 I HN -0.023 nan 8.210 nan 0.000 0.413 113 V N 0.903 120.740 119.914 -0.129 0.000 2.295 113 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 113 V C 2.396 178.436 176.094 -0.091 0.000 1.049 113 V CA 1.717 63.969 62.300 -0.080 0.000 1.024 113 V CB -0.619 31.159 31.823 -0.075 0.000 0.648 113 V HN 0.373 nan 8.190 nan 0.000 0.447 114 L N 0.129 121.221 121.223 -0.218 0.000 2.042 114 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 114 L C 2.698 179.378 176.870 -0.316 0.000 1.076 114 L CA 1.737 56.435 54.840 -0.237 0.000 0.749 114 L CB -0.712 41.078 42.059 -0.447 0.000 0.893 114 L HN 0.391 nan 8.230 nan 0.000 0.432 115 A N -0.412 121.960 122.820 -0.748 0.000 2.015 115 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 115 A C 2.283 179.784 177.584 -0.140 0.000 1.163 115 A CA 1.401 53.041 52.037 -0.662 0.000 0.646 115 A CB -0.496 18.118 19.000 -0.644 0.000 0.806 115 A HN 0.402 nan 8.150 nan 0.000 0.448 116 A N -2.308 120.458 122.820 -0.089 0.000 2.238 116 A HA 0.176 4.496 4.320 -0.000 0.000 0.208 116 A C 1.526 179.079 177.584 -0.052 0.000 1.177 116 A CA 1.178 53.187 52.037 -0.047 0.000 0.804 116 A CB -0.523 18.445 19.000 -0.054 0.000 0.823 116 A HN 0.630 nan 8.150 nan 0.000 0.482 117 H N -3.437 115.583 119.070 -0.082 0.000 3.017 117 H HA 0.334 4.890 4.556 -0.000 0.000 0.255 117 H C 0.486 175.603 175.328 -0.351 0.000 0.990 117 H CA 0.567 56.470 56.048 -0.242 0.000 1.205 117 H CB 0.403 29.952 29.762 -0.354 0.000 1.460 117 H HN 0.481 nan 8.280 nan 0.000 0.478 118 F N 0.126 120.125 119.950 0.082 0.000 2.682 118 F HA 0.113 4.640 4.527 0.000 0.000 0.308 118 F C 1.271 177.128 175.800 0.095 0.000 1.093 118 F CA 0.537 58.599 58.000 0.102 0.000 1.244 118 F CB 0.226 39.337 39.000 0.185 0.000 1.052 118 F HN 0.048 nan 8.300 nan 0.000 0.573 119 T N -0.552 114.126 114.554 0.206 0.000 13.920 119 T HA -0.450 3.900 4.350 -0.000 0.000 0.417 119 T C 1.353 176.153 174.700 0.168 0.000 1.442 119 T CA 1.599 63.773 62.100 0.123 0.000 2.330 119 T CB -0.840 68.063 68.868 0.059 0.000 2.759 119 T HN 0.290 nan 8.240 nan 0.000 0.364 120 K N 1.892 122.365 120.400 0.123 0.000 2.515 120 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 120 K C 2.426 179.111 176.600 0.142 0.000 1.038 120 K CA 1.121 57.478 56.287 0.117 0.000 0.967 120 K CB -0.185 32.362 32.500 0.078 0.000 0.780 120 K HN 0.661 nan 8.250 nan 0.000 0.483 121 E N 0.401 120.712 120.200 0.185 0.000 2.208 121 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 121 E C 0.133 176.832 176.600 0.165 0.000 0.988 121 E CA 0.310 56.816 56.400 0.178 0.000 0.828 121 E CB 0.074 29.915 29.700 0.235 0.000 0.763 121 E HN 0.143 nan 8.360 nan 0.000 0.478 122 F N 2.908 122.905 119.950 0.077 0.000 2.625 122 F HA -0.007 4.520 4.527 -0.000 0.000 0.373 122 F C 0.502 176.329 175.800 0.045 0.000 1.158 122 F CA 0.139 58.159 58.000 0.033 0.000 1.354 122 F CB -0.744 38.275 39.000 0.032 0.000 1.692 122 F HN -0.121 nan 8.300 nan 0.000 0.634 123 T N 0.511 115.069 114.554 0.007 0.000 2.785 123 T HA -0.026 4.324 4.350 -0.000 0.000 0.341 123 T C -1.414 173.281 174.700 -0.009 0.000 1.093 123 T CA -1.110 60.999 62.100 0.015 0.000 1.103 123 T CB 0.604 69.468 68.868 -0.006 0.000 1.011 123 T HN 0.127 nan 8.240 nan 0.000 0.549 124 P HA -0.113 nan 4.420 nan 0.000 0.208 124 P C 1.514 178.817 177.300 0.006 0.000 1.180 124 P CA 1.291 64.416 63.100 0.040 0.000 0.935 124 P CB -0.120 31.603 31.700 0.040 0.000 0.785 125 E N -1.018 119.180 120.200 -0.003 0.000 2.208 125 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 125 E C 2.165 178.743 176.600 -0.037 0.000 1.014 125 E CA 1.108 57.503 56.400 -0.008 0.000 0.819 125 E CB -1.638 28.057 29.700 -0.008 0.000 0.735 125 E HN 0.243 nan 8.360 nan 0.000 0.469 126 C N 0.444 119.677 119.300 -0.111 0.000 2.418 126 C HA -0.236 4.224 4.460 -0.000 0.000 0.280 126 C C 2.759 177.603 174.990 -0.244 0.000 1.223 126 C CA 1.631 60.495 59.018 -0.257 0.000 1.736 126 C CB -1.085 26.340 27.740 -0.525 0.000 2.056 126 C HN 0.621 nan 8.230 nan 0.000 0.459 127 Q N 0.194 119.859 119.800 -0.224 0.000 2.173 127 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 127 Q C 2.073 178.183 176.000 0.183 0.000 0.989 127 Q CA 2.445 58.341 55.803 0.155 0.000 0.872 127 Q CB -0.286 28.632 28.738 0.300 0.000 0.909 127 Q HN 0.746 nan 8.270 nan 0.000 0.420 128 A N 0.422 123.303 122.820 0.100 0.000 1.897 128 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 128 A C 2.302 179.950 177.584 0.106 0.000 1.181 128 A CA 1.379 53.473 52.037 0.095 0.000 0.620 128 A CB -0.954 18.078 19.000 0.053 0.000 0.821 128 A HN 0.583 nan 8.150 nan 0.000 0.443 129 A N -1.204 121.669 122.820 0.090 0.000 1.908 129 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 129 A C 1.977 179.610 177.584 0.083 0.000 1.181 129 A CA 1.488 53.566 52.037 0.069 0.000 0.627 129 A CB -0.856 18.129 19.000 -0.024 0.000 0.818 129 A HN 0.734 nan 8.150 nan 0.000 0.445 130 W N -0.728 120.629 121.300 0.094 0.000 2.409 130 W HA -0.031 4.629 4.660 -0.000 0.000 0.299 130 W C 2.575 179.191 176.519 0.162 0.000 1.203 130 W CA 1.289 58.718 57.345 0.141 0.000 1.298 130 W CB -0.391 29.165 29.460 0.159 0.000 1.127 130 W HN 0.464 nan 8.180 nan 0.000 0.528 131 Q N 1.591 121.603 119.800 0.354 0.000 2.045 131 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 131 Q C 2.111 178.213 176.000 0.169 0.000 0.991 131 Q CA 2.574 58.520 55.803 0.238 0.000 0.851 131 Q CB -0.587 28.258 28.738 0.179 0.000 0.911 131 Q HN 0.241 nan 8.270 nan 0.000 0.418 132 K N -0.633 119.834 120.400 0.112 0.000 2.015 132 K HA -0.257 4.063 4.320 -0.000 0.000 0.216 132 K C 1.998 178.657 176.600 0.097 0.000 1.052 132 K CA 1.851 58.141 56.287 0.005 0.000 0.937 132 K CB -0.642 31.805 32.500 -0.088 0.000 0.719 132 K HN 0.314 nan 8.250 nan 0.000 0.446 133 L N 1.303 122.689 121.223 0.271 0.000 1.978 133 L HA -0.206 4.134 4.340 -0.000 0.000 0.218 133 L C 2.292 179.333 176.870 0.286 0.000 1.075 133 L CA 2.294 57.349 54.840 0.359 0.000 0.767 133 L CB -0.857 41.238 42.059 0.059 0.000 0.890 133 L HN 0.333 nan 8.230 nan 0.000 0.434 134 V N -2.507 117.604 119.914 0.330 0.000 2.970 134 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 134 V C 2.606 178.832 176.094 0.220 0.000 1.100 134 V CA 1.636 64.150 62.300 0.357 0.000 1.122 134 V CB -1.177 30.861 31.823 0.359 0.000 0.721 134 V HN 0.575 nan 8.190 nan 0.000 0.483 135 R N 0.358 120.951 120.500 0.155 0.000 2.062 135 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 135 R C 2.191 178.528 176.300 0.062 0.000 1.128 135 R CA 1.815 57.975 56.100 0.099 0.000 0.960 135 R CB -0.399 29.934 30.300 0.054 0.000 0.855 135 R HN 0.410 nan 8.270 nan 0.000 0.432 136 V N 0.237 120.160 119.914 0.015 0.000 2.307 136 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 136 V C 2.200 178.236 176.094 -0.097 0.000 1.045 136 V CA 1.575 63.853 62.300 -0.036 0.000 1.024 136 V CB -0.132 31.658 31.823 -0.054 0.000 0.651 136 V HN 0.214 nan 8.190 nan 0.000 0.449 137 V N 0.356 120.194 119.914 -0.128 0.000 2.828 137 V HA -0.231 3.889 4.120 -0.000 0.000 0.260 137 V C 2.414 178.289 176.094 -0.365 0.000 1.101 137 V CA 1.762 63.809 62.300 -0.421 0.000 1.123 137 V CB -1.049 30.582 31.823 -0.320 0.000 0.704 137 V HN 0.562 nan 8.190 nan 0.000 0.493 138 A N -1.231 121.538 122.820 -0.084 0.000 1.943 138 A HA -0.097 4.223 4.320 -0.000 0.000 0.213 138 A C 2.228 179.842 177.584 0.050 0.000 1.181 138 A CA 0.995 53.045 52.037 0.021 0.000 0.653 138 A CB -0.548 18.541 19.000 0.149 0.000 0.833 138 A HN 0.594 nan 8.150 nan 0.000 0.451 139 H N 0.447 119.487 119.070 -0.050 0.000 2.343 139 H HA 0.140 4.696 4.556 -0.000 0.000 0.303 139 H C 2.092 177.387 175.328 -0.055 0.000 1.068 139 H CA 1.544 57.584 56.048 -0.014 0.000 1.359 139 H CB -0.320 29.421 29.762 -0.034 0.000 1.402 139 H HN 0.338 nan 8.280 nan 0.000 0.515 140 A N 0.649 123.549 122.820 0.133 0.000 2.178 140 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 140 A C 2.259 179.786 177.584 -0.095 0.000 1.157 140 A CA 0.897 52.945 52.037 0.018 0.000 0.689 140 A CB -0.570 18.330 19.000 -0.167 0.000 0.787 140 A HN 0.386 nan 8.150 nan 0.000 0.465 141 L N -2.055 119.048 121.223 -0.200 0.000 2.567 141 L HA 0.385 4.725 4.340 -0.000 0.000 0.225 141 L C 1.793 178.600 176.870 -0.105 0.000 1.119 141 L CA 1.166 55.833 54.840 -0.289 0.000 0.871 141 L CB 0.109 41.777 42.059 -0.653 0.000 1.036 141 L HN 0.256 nan 8.230 nan 0.000 0.459 142 A N -0.943 121.920 122.820 0.071 0.000 2.564 142 A HA 0.199 4.519 4.320 -0.000 0.000 0.279 142 A C 1.861 179.577 177.584 0.219 0.000 1.232 142 A CA -0.249 51.959 52.037 0.287 0.000 0.950 142 A CB -0.348 18.857 19.000 0.340 0.000 1.138 142 A HN 0.444 nan 8.150 nan 0.000 0.526 143 R N -0.731 119.844 120.500 0.125 0.000 2.161 143 R HA 0.114 4.454 4.340 -0.000 0.000 0.213 143 R C 1.346 177.730 176.300 0.140 0.000 1.055 143 R CA 1.193 57.405 56.100 0.187 0.000 0.996 143 R CB -0.235 30.169 30.300 0.174 0.000 0.901 143 R HN 0.092 nan 8.270 nan 0.000 0.456 144 K N 0.099 120.499 120.400 0.001 0.000 2.487 144 K HA 0.033 4.353 4.320 -0.000 0.000 0.192 144 K C 0.529 177.088 176.600 -0.069 0.000 1.027 144 K CA 0.483 56.741 56.287 -0.050 0.000 1.054 144 K CB -0.023 32.406 32.500 -0.119 0.000 0.824 144 K HN 0.188 nan 8.250 nan 0.000 0.510 145 Y N -0.102 120.199 120.300 0.001 0.000 2.544 145 Y HA 0.058 4.608 4.550 -0.000 0.000 0.286 145 Y C 0.683 176.378 175.900 -0.341 0.000 1.141 145 Y CA 0.323 58.323 58.100 -0.167 0.000 1.299 145 Y CB 0.097 38.407 38.460 -0.250 0.000 1.030 145 Y HN 0.077 nan 8.280 nan 0.000 0.543 146 H N 0.000 119.162 119.070 0.153 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.105 56.048 0.095 0.000 1.023 146 H CB 0.000 29.806 29.762 0.074 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496