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 3d87_1_C DATA FIRST_RESID 1 DATA SEQUENCE RAVPGGSSPA WTQCQQLSQK LCTLAWSAHP LVGHMDLRXX XXXETTNDVP DATA SEQUENCE HIQCGDGCDP QGLRDNSQFC LQRIHQGLIF YEKLLGSDIF TGEPSLLPDS DATA SEQUENCE PVGQLHASLL GLSQLLQPEG HHXXXXXXPS LSPSQPWQRL LLRFKILRSL DATA SEQUENCE QAFVAVAARV FAHGAATLSP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.306 176.300 0.010 0.000 0.893 1 R CA 0.000 56.107 56.100 0.012 0.000 0.921 1 R CB 0.000 30.312 30.300 0.020 0.000 0.687 2 A N 1.094 123.920 122.820 0.009 0.000 2.583 2 A HA 0.305 4.625 4.320 0.000 0.000 0.231 2 A C 0.755 178.351 177.584 0.020 0.000 1.065 2 A CA 0.144 52.186 52.037 0.008 0.000 0.760 2 A CB -0.111 18.896 19.000 0.011 0.000 1.001 2 A HN 0.930 nan 8.150 nan 0.000 0.509 3 V N 1.488 121.408 119.914 0.011 0.000 2.509 3 V HA 0.243 4.363 4.120 0.000 0.000 0.297 3 V C -1.467 174.667 176.094 0.067 0.000 1.014 3 V CA -1.310 61.010 62.300 0.034 0.000 1.127 3 V CB -0.964 30.864 31.823 0.010 0.000 0.925 3 V HN 0.878 nan 8.190 nan 0.000 0.480 4 P HA 0.571 nan 4.420 nan 0.000 0.274 4 P C 0.217 177.561 177.300 0.074 0.000 1.264 4 P CA 0.365 63.513 63.100 0.080 0.000 0.795 4 P CB 0.719 32.471 31.700 0.087 0.000 1.064 5 G N -3.547 105.285 108.800 0.053 0.000 2.451 5 G HA2 0.560 4.520 3.960 0.000 0.000 0.292 5 G HA3 0.560 4.520 3.960 0.000 0.000 0.292 5 G C -0.531 174.390 174.900 0.036 0.000 1.427 5 G CA 0.609 45.740 45.100 0.051 0.000 0.792 5 G HN 0.868 nan 8.290 nan 0.000 0.498 6 G N -0.578 108.245 108.800 0.037 0.000 2.433 6 G HA2 0.195 4.155 3.960 0.000 0.000 0.211 6 G HA3 0.195 4.155 3.960 0.000 0.000 0.211 6 G C 0.576 175.487 174.900 0.017 0.000 1.214 6 G CA 0.598 45.714 45.100 0.027 0.000 1.271 6 G HN 2.010 nan 8.290 nan 0.000 0.503 7 S N 2.303 118.003 115.700 -0.001 0.000 3.799 7 S HA 0.192 4.662 4.470 0.000 0.000 0.454 7 S C 1.729 176.298 174.600 -0.052 0.000 1.130 7 S CA 1.181 59.367 58.200 -0.023 0.000 0.966 7 S CB -0.004 63.177 63.200 -0.032 0.000 0.680 7 S HN 1.738 nan 8.310 nan 0.000 0.496 8 S N 5.621 121.286 115.700 -0.058 0.000 1.886 8 S HA -0.221 4.249 4.470 0.000 0.000 0.534 8 S C -1.391 173.007 174.600 -0.337 0.000 0.917 8 S CA 1.037 59.165 58.200 -0.119 0.000 3.356 8 S CB -2.079 61.058 63.200 -0.106 0.000 2.336 8 S HN 0.637 nan 8.310 nan 0.000 0.546 9 P HA 0.588 nan 4.420 nan 0.000 0.317 9 P C -1.218 175.863 177.300 -0.366 0.000 1.301 9 P CA -0.499 62.391 63.100 -0.350 0.000 0.799 9 P CB 0.478 32.024 31.700 -0.257 0.000 1.344 10 A N -0.367 122.350 122.820 -0.170 0.000 3.110 10 A HA -0.042 4.278 4.320 0.000 0.000 0.265 10 A C 0.929 178.527 177.584 0.024 0.000 1.962 10 A CA -0.021 51.984 52.037 -0.053 0.000 1.493 10 A CB -2.158 16.824 19.000 -0.030 0.000 0.941 10 A HN 0.582 nan 8.150 nan 0.000 0.610 11 W N 0.343 121.698 121.300 0.091 0.000 2.198 11 W HA -0.378 4.282 4.660 0.000 0.000 0.320 11 W C 2.212 178.786 176.519 0.091 0.000 1.315 11 W CA 2.035 59.459 57.345 0.132 0.000 1.355 11 W CB -0.473 29.050 29.460 0.104 0.000 1.109 11 W HN 0.633 nan 8.180 nan 0.000 0.514 12 T N -1.358 113.360 114.554 0.273 0.000 2.837 12 T HA -0.159 4.192 4.350 0.000 0.000 0.248 12 T C 1.341 176.087 174.700 0.076 0.000 1.033 12 T CA 1.262 63.460 62.100 0.162 0.000 1.150 12 T CB -0.714 68.228 68.868 0.123 0.000 0.865 12 T HN 0.203 nan 8.240 nan 0.000 0.425 13 Q N 0.275 120.095 119.800 0.033 0.000 2.364 13 Q HA 0.024 4.365 4.340 0.000 0.000 0.209 13 Q C 2.285 178.240 176.000 -0.075 0.000 0.977 13 Q CA 0.781 56.575 55.803 -0.016 0.000 0.885 13 Q CB -0.727 27.996 28.738 -0.026 0.000 0.941 13 Q HN 0.470 nan 8.270 nan 0.000 0.464 14 C N 0.346 119.593 119.300 -0.089 0.000 2.544 14 C HA -0.059 4.402 4.460 0.000 0.000 0.280 14 C C 2.624 177.470 174.990 -0.240 0.000 1.295 14 C CA 0.708 59.541 59.018 -0.308 0.000 1.702 14 C CB -0.382 27.205 27.740 -0.255 0.000 2.090 14 C HN 0.583 nan 8.230 nan 0.000 0.493 15 Q N 0.254 120.101 119.800 0.078 0.000 2.297 15 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 15 Q C 1.792 177.837 176.000 0.074 0.000 0.962 15 Q CA 1.617 57.525 55.803 0.175 0.000 0.879 15 Q CB -0.109 28.780 28.738 0.253 0.000 0.947 15 Q HN 0.622 nan 8.270 nan 0.000 0.462 16 Q N 0.425 120.243 119.800 0.030 0.000 1.896 16 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 16 Q C 1.958 177.952 176.000 -0.010 0.000 0.978 16 Q CA 1.014 56.826 55.803 0.016 0.000 0.850 16 Q CB -0.769 27.975 28.738 0.010 0.000 0.908 16 Q HN 0.317 nan 8.270 nan 0.000 0.431 17 L N 0.771 121.966 121.223 -0.047 0.000 2.103 17 L HA -0.253 4.087 4.340 0.000 0.000 0.215 17 L C 2.093 178.929 176.870 -0.057 0.000 1.080 17 L CA 2.691 57.495 54.840 -0.060 0.000 0.764 17 L CB -1.552 40.450 42.059 -0.094 0.000 0.890 17 L HN 0.475 nan 8.230 nan 0.000 0.435 18 S N -1.227 114.416 115.700 -0.094 0.000 2.399 18 S HA -0.276 4.194 4.470 0.000 0.000 0.231 18 S C 1.931 176.564 174.600 0.055 0.000 1.022 18 S CA 1.255 59.433 58.200 -0.036 0.000 0.983 18 S CB -0.519 62.655 63.200 -0.044 0.000 0.803 18 S HN 0.773 nan 8.310 nan 0.000 0.480 19 Q N 0.593 120.426 119.800 0.055 0.000 2.302 19 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 19 Q C 2.096 178.132 176.000 0.060 0.000 0.936 19 Q CA 0.497 56.342 55.803 0.071 0.000 0.886 19 Q CB -0.092 28.686 28.738 0.067 0.000 0.986 19 Q HN 0.467 nan 8.270 nan 0.000 0.487 20 K N 0.423 120.846 120.400 0.039 0.000 2.155 20 K HA -0.076 4.244 4.320 0.000 0.000 0.203 20 K C 2.046 178.673 176.600 0.046 0.000 1.052 20 K CA 0.809 57.117 56.287 0.035 0.000 0.948 20 K CB -0.053 32.457 32.500 0.017 0.000 0.728 20 K HN 0.294 nan 8.250 nan 0.000 0.448 21 L N 0.739 121.988 121.223 0.042 0.000 2.042 21 L HA -0.282 4.058 4.340 0.000 0.000 0.210 21 L C 2.315 179.232 176.870 0.079 0.000 1.076 21 L CA 1.451 56.319 54.840 0.046 0.000 0.749 21 L CB -0.218 41.866 42.059 0.042 0.000 0.893 21 L HN 0.237 nan 8.230 nan 0.000 0.432 22 C N -1.005 118.366 119.300 0.119 0.000 2.446 22 C HA -0.147 4.313 4.460 0.000 0.000 0.277 22 C C 2.707 177.876 174.990 0.298 0.000 1.275 22 C CA 1.360 60.503 59.018 0.208 0.000 1.727 22 C CB -1.150 26.719 27.740 0.214 0.000 2.010 22 C HN 0.591 nan 8.230 nan 0.000 0.486 23 T N 1.353 116.022 114.554 0.192 0.000 2.788 23 T HA -0.164 4.186 4.350 0.000 0.000 0.268 23 T C 1.726 176.531 174.700 0.176 0.000 1.044 23 T CA 1.173 63.383 62.100 0.183 0.000 1.139 23 T CB -0.346 68.578 68.868 0.094 0.000 0.867 23 T HN 0.410 nan 8.240 nan 0.000 0.454 24 L N 0.852 122.140 121.223 0.107 0.000 1.989 24 L HA -0.123 4.217 4.340 0.000 0.000 0.211 24 L C 2.910 179.796 176.870 0.028 0.000 1.071 24 L CA 1.676 56.551 54.840 0.058 0.000 0.749 24 L CB -0.706 41.368 42.059 0.025 0.000 0.890 24 L HN 0.266 nan 8.230 nan 0.000 0.431 25 A N -0.918 121.896 122.820 -0.009 0.000 1.940 25 A HA -0.307 4.014 4.320 0.000 0.000 0.221 25 A C 1.919 179.334 177.584 -0.283 0.000 1.190 25 A CA 2.402 54.337 52.037 -0.170 0.000 0.647 25 A CB -1.321 17.542 19.000 -0.230 0.000 0.821 25 A HN 0.620 nan 8.150 nan 0.000 0.457 26 W N 0.087 121.386 121.300 -0.002 0.000 2.407 26 W HA -0.041 4.619 4.660 0.000 0.000 0.305 26 W C 2.893 179.397 176.519 -0.024 0.000 1.196 26 W CA 1.347 58.682 57.345 -0.016 0.000 1.311 26 W CB -0.723 28.724 29.460 -0.021 0.000 1.135 26 W HN 0.264 nan 8.180 nan 0.000 0.514 27 S N 0.567 116.371 115.700 0.173 0.000 2.365 27 S HA -0.253 4.217 4.470 0.000 0.000 0.225 27 S C 1.858 176.484 174.600 0.043 0.000 1.039 27 S CA 1.688 59.943 58.200 0.093 0.000 1.033 27 S CB -1.064 62.179 63.200 0.071 0.000 0.887 27 S HN 0.262 nan 8.310 nan 0.000 0.447 28 A N -0.158 122.672 122.820 0.016 0.000 2.239 28 A HA 0.079 4.399 4.320 0.000 0.000 0.209 28 A C 0.749 178.344 177.584 0.019 0.000 1.171 28 A CA 0.838 52.877 52.037 0.003 0.000 0.768 28 A CB -0.305 18.683 19.000 -0.018 0.000 0.790 28 A HN 0.576 nan 8.150 nan 0.000 0.478 29 H N -2.419 116.557 119.070 -0.156 0.000 5.344 29 H HA 0.255 4.812 4.556 0.000 0.000 0.763 29 H C -3.274 171.959 175.328 -0.158 0.000 1.853 29 H CA -1.478 54.425 56.048 -0.242 0.000 1.447 29 H CB -0.206 29.338 29.762 -0.364 0.000 3.938 29 H HN 0.031 nan 8.280 nan 0.000 0.697 30 P HA -0.132 nan 4.420 nan 0.000 0.272 30 P C 1.117 178.408 177.300 -0.015 0.000 1.239 30 P CA -0.223 62.888 63.100 0.017 0.000 0.807 30 P CB 0.809 32.502 31.700 -0.011 0.000 0.951 31 L N 1.928 123.252 121.223 0.167 0.000 2.265 31 L HA -0.081 4.259 4.340 0.000 0.000 0.215 31 L C 1.024 177.902 176.870 0.014 0.000 1.117 31 L CA 1.528 56.457 54.840 0.147 0.000 0.782 31 L CB -1.120 40.993 42.059 0.089 0.000 0.914 31 L HN 0.070 nan 8.230 nan 0.000 0.441 32 V N 0.192 120.088 119.914 -0.031 0.000 3.297 32 V HA 0.176 4.296 4.120 0.000 0.000 0.357 32 V C 1.451 177.492 176.094 -0.087 0.000 1.238 32 V CA 0.325 62.599 62.300 -0.044 0.000 1.454 32 V CB -1.885 29.919 31.823 -0.030 0.000 1.159 32 V HN 0.387 nan 8.190 nan 0.000 0.435 33 G N -0.973 107.757 108.800 -0.116 0.000 2.829 33 G HA2 0.211 4.172 3.960 0.000 0.000 0.173 33 G HA3 0.211 4.172 3.960 0.000 0.000 0.173 33 G C -0.426 174.564 174.900 0.150 0.000 1.476 33 G CA -0.415 44.632 45.100 -0.088 0.000 1.072 33 G HN 0.463 nan 8.290 nan 0.000 0.577 34 H N 0.580 119.806 119.070 0.260 0.000 2.725 34 H HA 0.284 4.841 4.556 0.000 0.000 0.283 34 H C 0.646 176.054 175.328 0.135 0.000 1.110 34 H CA -0.408 55.766 56.048 0.210 0.000 1.289 34 H CB 0.751 30.663 29.762 0.250 0.000 1.400 34 H HN 0.155 nan 8.280 nan 0.000 0.493 35 M N 2.997 122.741 119.600 0.241 0.000 3.552 35 M HA -0.035 4.445 4.480 0.000 0.000 0.168 35 M C 1.001 177.417 176.300 0.194 0.000 1.553 35 M CA -0.002 55.405 55.300 0.178 0.000 1.640 35 M CB -2.296 30.366 32.600 0.103 0.000 1.459 35 M HN 0.632 nan 8.290 nan 0.000 0.447 36 D N 1.187 121.715 120.400 0.213 0.000 3.911 36 D HA -0.205 4.435 4.640 0.000 0.000 0.184 36 D C 0.275 176.617 176.300 0.070 0.000 0.769 36 D CA 2.340 56.392 54.000 0.086 0.000 0.856 36 D CB -0.464 40.365 40.800 0.049 0.000 0.405 36 D HN 0.767 nan 8.370 nan 0.000 0.331 37 L N -2.566 118.683 121.223 0.042 0.000 2.333 37 L HA 0.896 5.236 4.340 0.000 0.000 0.280 37 L C 0.413 177.291 176.870 0.014 0.000 1.004 37 L CA -0.798 54.063 54.840 0.034 0.000 0.820 37 L CB 0.894 42.978 42.059 0.042 0.000 1.247 37 L HN 0.353 nan 8.230 nan 0.000 0.416 45 T N 1.666 116.238 114.554 0.030 0.000 3.067 45 T HA 0.044 4.394 4.350 0.000 0.000 0.261 45 T C 0.092 174.818 174.700 0.045 0.000 1.110 45 T CA 1.007 63.127 62.100 0.033 0.000 1.113 45 T CB -0.381 68.502 68.868 0.026 0.000 0.917 45 T HN 0.896 nan 8.240 nan 0.000 0.499 46 T N 0.916 115.498 114.554 0.047 0.000 0.541 46 T HA -0.228 4.122 4.350 0.000 0.000 0.774 46 T C -0.160 174.570 174.700 0.049 0.000 0.992 46 T CA -0.042 62.093 62.100 0.059 0.000 4.077 46 T CB -1.110 67.810 68.868 0.087 0.000 2.303 46 T HN 0.254 nan 8.240 nan 0.000 0.398 47 N N 2.199 120.929 118.700 0.050 0.000 2.652 47 N HA 0.198 4.938 4.740 0.000 0.000 0.259 47 N C 0.215 175.742 175.510 0.028 0.000 1.240 47 N CA 0.515 53.588 53.050 0.039 0.000 0.951 47 N CB -0.203 38.314 38.487 0.051 0.000 1.281 47 N HN 0.904 nan 8.380 nan 0.000 0.507 48 D N -0.806 119.604 120.400 0.017 0.000 2.677 48 D HA -0.183 4.457 4.640 0.000 0.000 0.212 48 D C 0.520 176.664 176.300 -0.259 0.000 1.218 48 D CA 0.337 54.320 54.000 -0.028 0.000 0.855 48 D CB 0.431 41.279 40.800 0.079 0.000 1.222 48 D HN 0.019 nan 8.370 nan 0.000 0.540 49 V N -2.686 116.980 119.914 -0.412 0.000 3.193 49 V HA 0.699 4.820 4.120 0.000 0.000 0.320 49 V C -2.629 172.839 176.094 -1.043 0.000 1.112 49 V CA -1.948 59.813 62.300 -0.898 0.000 1.026 49 V CB 1.425 33.073 31.823 -0.292 0.000 1.128 49 V HN 0.557 nan 8.190 nan 0.000 0.452 50 P HA 0.381 nan 4.420 nan 0.000 0.274 50 P C -1.221 175.830 177.300 -0.415 0.000 1.231 50 P CA 0.332 63.083 63.100 -0.581 0.000 0.790 50 P CB 0.170 31.630 31.700 -0.400 0.000 0.951 51 H N 1.196 120.342 119.070 0.125 0.000 2.679 51 H HA 0.311 4.867 4.556 0.000 0.000 0.360 51 H C -0.003 175.459 175.328 0.224 0.000 1.105 51 H CA -0.673 55.519 56.048 0.239 0.000 1.196 51 H CB 1.276 31.125 29.762 0.145 0.000 1.636 51 H HN 0.277 nan 8.280 nan 0.000 0.531 52 I N 3.977 124.754 120.570 0.345 0.000 2.501 52 I HA -0.087 4.083 4.170 0.000 0.000 0.305 52 I C 1.394 177.593 176.117 0.137 0.000 1.197 52 I CA 0.178 61.567 61.300 0.147 0.000 1.793 52 I CB -0.414 37.546 38.000 -0.066 0.000 1.521 52 I HN 0.420 nan 8.210 nan 0.000 0.843 53 Q N 3.111 123.014 119.800 0.171 0.000 2.526 53 Q HA 0.051 4.391 4.340 0.000 0.000 0.207 53 Q C 1.465 177.524 176.000 0.099 0.000 1.078 53 Q CA -0.633 55.250 55.803 0.134 0.000 1.041 53 Q CB 0.410 29.235 28.738 0.145 0.000 1.228 53 Q HN 0.488 nan 8.270 nan 0.000 0.603 54 C N 0.732 120.075 119.300 0.072 0.000 3.313 54 C HA -0.201 4.260 4.460 0.000 0.000 0.275 54 C C 2.110 177.132 174.990 0.053 0.000 1.136 54 C CA 1.994 61.041 59.018 0.048 0.000 1.797 54 C CB -1.645 26.116 27.740 0.035 0.000 1.678 54 C HN 1.001 nan 8.230 nan 0.000 0.371 55 G N -0.261 108.567 108.800 0.046 0.000 3.375 55 G HA2 0.103 4.063 3.960 0.000 0.000 0.247 55 G HA3 0.103 4.063 3.960 0.000 0.000 0.247 55 G C 0.425 175.365 174.900 0.067 0.000 1.343 55 G CA 0.412 45.528 45.100 0.026 0.000 1.368 55 G HN 0.751 nan 8.290 nan 0.000 0.549 56 D N 0.530 121.032 120.400 0.170 0.000 2.340 56 D HA 0.144 4.784 4.640 0.000 0.000 0.220 56 D C 1.882 178.371 176.300 0.315 0.000 1.039 56 D CA 0.741 54.969 54.000 0.380 0.000 0.866 56 D CB 0.126 41.111 40.800 0.309 0.000 0.913 56 D HN 0.376 nan 8.370 nan 0.000 0.523 57 G N 0.862 109.749 108.800 0.145 0.000 2.272 57 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 57 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 57 G C 0.738 175.685 174.900 0.078 0.000 1.067 57 G CA 0.310 45.468 45.100 0.097 0.000 0.902 57 G HN 0.422 nan 8.290 nan 0.000 0.500 58 C N 0.193 119.520 119.300 0.045 0.000 2.760 58 C HA 0.470 4.930 4.460 0.000 0.000 0.293 58 C C 0.666 175.638 174.990 -0.032 0.000 1.383 58 C CA -0.911 58.108 59.018 0.001 0.000 1.771 58 C CB -1.177 26.548 27.740 -0.025 0.000 2.353 58 C HN 0.595 nan 8.230 nan 0.000 0.578 59 D N 2.566 122.953 120.400 -0.021 0.000 2.354 59 D HA 0.224 4.864 4.640 0.000 0.000 0.247 59 D C -1.371 174.877 176.300 -0.087 0.000 1.138 59 D CA -2.304 51.664 54.000 -0.054 0.000 0.958 59 D CB 0.260 41.042 40.800 -0.030 0.000 1.144 59 D HN 0.049 nan 8.370 nan 0.000 0.458 60 P HA -0.232 nan 4.420 nan 0.000 0.217 60 P C 1.329 178.636 177.300 0.011 0.000 1.150 60 P CA 1.749 64.695 63.100 -0.256 0.000 0.832 60 P CB 0.249 31.754 31.700 -0.325 0.000 0.787 61 Q N 0.209 120.009 119.800 -0.000 0.000 1.965 61 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 61 Q C 2.427 178.444 176.000 0.029 0.000 0.981 61 Q CA 1.935 57.753 55.803 0.024 0.000 0.834 61 Q CB -1.888 26.855 28.738 0.008 0.000 0.900 61 Q HN 0.098 nan 8.270 nan 0.000 0.426 62 G N 0.916 109.727 108.800 0.019 0.000 2.564 62 G HA2 -0.147 3.814 3.960 0.000 0.000 0.217 62 G HA3 -0.147 3.814 3.960 0.000 0.000 0.217 62 G C 1.231 176.161 174.900 0.051 0.000 1.120 62 G CA 0.774 45.891 45.100 0.028 0.000 0.752 62 G HN 0.305 nan 8.290 nan 0.000 0.558 63 L N -0.927 120.334 121.223 0.062 0.000 2.357 63 L HA 0.162 4.502 4.340 0.000 0.000 0.211 63 L C 3.418 180.333 176.870 0.075 0.000 1.075 63 L CA 0.660 55.553 54.840 0.089 0.000 0.830 63 L CB -0.408 41.717 42.059 0.109 0.000 0.996 63 L HN 0.243 nan 8.230 nan 0.000 0.467 64 R N 0.407 120.940 120.500 0.056 0.000 2.134 64 R HA -0.276 4.064 4.340 0.000 0.000 0.248 64 R C 1.733 178.054 176.300 0.035 0.000 1.143 64 R CA 2.497 58.613 56.100 0.027 0.000 0.957 64 R CB -1.539 28.774 30.300 0.022 0.000 0.867 64 R HN 0.563 nan 8.270 nan 0.000 0.441 65 D N -0.829 119.597 120.400 0.043 0.000 2.589 65 D HA -0.023 4.618 4.640 0.000 0.000 0.262 65 D C -0.143 176.197 176.300 0.067 0.000 1.410 65 D CA -0.209 53.818 54.000 0.045 0.000 1.044 65 D CB -0.099 40.719 40.800 0.031 0.000 1.016 65 D HN 0.473 nan 8.370 nan 0.000 0.349 66 N N -0.195 118.545 118.700 0.066 0.000 2.488 66 N HA 0.050 4.790 4.740 0.000 0.000 0.274 66 N C 0.438 176.019 175.510 0.119 0.000 1.111 66 N CA 0.111 53.213 53.050 0.088 0.000 0.974 66 N CB 0.941 39.472 38.487 0.074 0.000 1.089 66 N HN 0.169 nan 8.380 nan 0.000 0.465 67 S N 1.988 117.773 115.700 0.142 0.000 2.651 67 S HA -0.000 4.470 4.470 0.000 0.000 0.259 67 S C 1.346 176.024 174.600 0.129 0.000 1.073 67 S CA -0.258 58.041 58.200 0.165 0.000 1.090 67 S CB 0.203 63.561 63.200 0.263 0.000 1.042 67 S HN 0.451 nan 8.310 nan 0.000 0.581 68 Q N 1.451 121.324 119.800 0.122 0.000 2.061 68 Q HA 0.067 4.407 4.340 0.000 0.000 0.204 68 Q C 1.544 177.615 176.000 0.118 0.000 0.984 68 Q CA 1.861 57.721 55.803 0.096 0.000 0.846 68 Q CB -0.943 27.850 28.738 0.091 0.000 0.902 68 Q HN 0.629 nan 8.270 nan 0.000 0.421 69 F N -0.256 119.711 119.950 0.028 0.000 2.075 69 F HA -0.257 4.271 4.527 0.000 0.000 0.297 69 F C 2.562 178.384 175.800 0.036 0.000 1.113 69 F CA 1.671 59.688 58.000 0.029 0.000 1.218 69 F CB -0.938 38.078 39.000 0.027 0.000 0.984 69 F HN 0.267 nan 8.300 nan 0.000 0.472 70 C N 1.124 120.541 119.300 0.195 0.000 2.376 70 C HA -0.242 4.218 4.460 0.000 0.000 0.275 70 C C 2.861 177.840 174.990 -0.019 0.000 1.200 70 C CA 1.617 60.681 59.018 0.077 0.000 1.756 70 C CB -1.456 26.333 27.740 0.082 0.000 2.050 70 C HN 0.541 nan 8.230 nan 0.000 0.460 71 L N -0.021 121.197 121.223 -0.009 0.000 2.083 71 L HA -0.194 4.146 4.340 0.000 0.000 0.209 71 L C 2.679 179.570 176.870 0.035 0.000 1.083 71 L CA 2.120 56.959 54.840 -0.002 0.000 0.752 71 L CB -1.260 40.794 42.059 -0.008 0.000 0.899 71 L HN 0.530 nan 8.230 nan 0.000 0.433 72 Q N -0.122 119.650 119.800 -0.046 0.000 2.135 72 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 72 Q C 2.212 178.181 176.000 -0.051 0.000 0.981 72 Q CA 1.699 57.453 55.803 -0.081 0.000 0.856 72 Q CB 0.034 28.655 28.738 -0.196 0.000 0.902 72 Q HN 0.191 nan 8.270 nan 0.000 0.425 73 R N 0.477 120.887 120.500 -0.150 0.000 2.082 73 R HA -0.131 4.209 4.340 0.000 0.000 0.228 73 R C 1.869 178.277 176.300 0.180 0.000 1.140 73 R CA 1.935 57.993 56.100 -0.069 0.000 0.920 73 R CB -1.024 29.221 30.300 -0.092 0.000 0.828 73 R HN 0.334 nan 8.270 nan 0.000 0.430 74 I N -0.014 120.674 120.570 0.197 0.000 2.132 74 I HA -0.465 3.706 4.170 0.000 0.000 0.238 74 I C 2.438 178.856 176.117 0.502 0.000 1.012 74 I CA 2.422 63.938 61.300 0.360 0.000 1.288 74 I CB -0.530 37.571 38.000 0.169 0.000 0.997 74 I HN 0.517 nan 8.210 nan 0.000 0.402 75 H N 0.122 119.332 119.070 0.234 0.000 2.353 75 H HA -0.274 4.282 4.556 0.000 0.000 0.298 75 H C 2.248 177.658 175.328 0.135 0.000 1.103 75 H CA 2.238 58.392 56.048 0.176 0.000 1.293 75 H CB -0.131 29.689 29.762 0.097 0.000 1.372 75 H HN 0.446 nan 8.280 nan 0.000 0.501 76 Q N 0.115 120.078 119.800 0.273 0.000 2.124 76 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 76 Q C 2.410 178.414 176.000 0.006 0.000 0.977 76 Q CA 1.475 57.364 55.803 0.144 0.000 0.850 76 Q CB -0.382 28.398 28.738 0.070 0.000 0.901 76 Q HN 0.641 nan 8.270 nan 0.000 0.429 77 G N 1.442 110.246 108.800 0.007 0.000 2.414 77 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 77 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 77 G C 1.474 176.216 174.900 -0.265 0.000 1.188 77 G CA 0.873 45.725 45.100 -0.413 0.000 0.783 77 G HN 0.328 nan 8.290 nan 0.000 0.537 78 L N 0.369 121.519 121.223 -0.122 0.000 2.013 78 L HA -0.159 4.181 4.340 0.000 0.000 0.212 78 L C 2.799 179.610 176.870 -0.099 0.000 1.073 78 L CA 0.668 55.482 54.840 -0.044 0.000 0.753 78 L CB -0.658 41.383 42.059 -0.031 0.000 0.890 78 L HN 0.097 nan 8.230 nan 0.000 0.432 79 I N -0.557 119.918 120.570 -0.158 0.000 2.208 79 I HA -0.300 3.870 4.170 0.000 0.000 0.245 79 I C 2.461 178.546 176.117 -0.053 0.000 1.097 79 I CA 1.507 62.741 61.300 -0.111 0.000 1.363 79 I CB -1.179 36.771 38.000 -0.083 0.000 1.051 79 I HN 0.148 nan 8.210 nan 0.000 0.413 80 F N 1.040 120.841 119.950 -0.247 0.000 2.051 80 F HA -0.259 4.268 4.527 0.000 0.000 0.296 80 F C 2.595 178.187 175.800 -0.346 0.000 1.122 80 F CA 1.609 59.408 58.000 -0.334 0.000 1.201 80 F CB -0.931 37.753 39.000 -0.526 0.000 0.978 80 F HN 0.013 nan 8.300 nan 0.000 0.472 81 Y N 0.882 120.989 120.300 -0.321 0.000 2.114 81 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 81 Y C 2.657 178.283 175.900 -0.458 0.000 1.143 81 Y CA 1.785 59.622 58.100 -0.438 0.000 1.135 81 Y CB -1.294 36.975 38.460 -0.317 0.000 0.980 81 Y HN 0.315 nan 8.280 nan 0.000 0.499 82 E N 0.678 120.774 120.200 -0.173 0.000 2.147 82 E HA -0.255 4.095 4.350 0.000 0.000 0.199 82 E C 1.769 178.161 176.600 -0.347 0.000 1.005 82 E CA 2.073 58.330 56.400 -0.239 0.000 0.810 82 E CB -0.355 29.311 29.700 -0.057 0.000 0.736 82 E HN 0.361 nan 8.360 nan 0.000 0.460 83 K N 0.422 120.658 120.400 -0.273 0.000 2.007 83 K HA -0.026 4.294 4.320 0.000 0.000 0.206 83 K C 2.358 178.753 176.600 -0.341 0.000 1.047 83 K CA 1.371 57.516 56.287 -0.236 0.000 0.937 83 K CB -0.342 32.047 32.500 -0.185 0.000 0.718 83 K HN 0.188 nan 8.250 nan 0.000 0.438 84 L N 0.925 121.869 121.223 -0.464 0.000 2.064 84 L HA -0.269 4.071 4.340 0.000 0.000 0.216 84 L C 2.315 178.910 176.870 -0.457 0.000 1.077 84 L CA 1.155 55.747 54.840 -0.413 0.000 0.766 84 L CB -0.542 41.233 42.059 -0.473 0.000 0.890 84 L HN 0.158 nan 8.230 nan 0.000 0.435 85 L N -0.402 120.335 121.223 -0.811 0.000 2.265 85 L HA -0.098 4.242 4.340 0.000 0.000 0.215 85 L C 2.454 178.968 176.870 -0.592 0.000 1.117 85 L CA 1.661 55.804 54.840 -1.163 0.000 0.782 85 L CB -1.172 40.165 42.059 -1.203 0.000 0.914 85 L HN 0.191 nan 8.230 nan 0.000 0.441 86 G N -1.074 107.480 108.800 -0.410 0.000 2.464 86 G HA2 -0.187 3.773 3.960 0.000 0.000 0.214 86 G HA3 -0.187 3.773 3.960 0.000 0.000 0.214 86 G C 0.759 175.664 174.900 0.008 0.000 1.218 86 G CA 0.596 45.681 45.100 -0.025 0.000 0.794 86 G HN 0.479 nan 8.290 nan 0.000 0.542 87 S N 1.241 116.932 115.700 -0.014 0.000 2.657 87 S HA -0.207 4.263 4.470 0.000 0.000 0.318 87 S C 1.418 176.078 174.600 0.100 0.000 1.244 87 S CA 1.046 59.270 58.200 0.041 0.000 1.024 87 S CB 0.254 63.477 63.200 0.040 0.000 0.714 87 S HN 0.650 nan 8.310 nan 0.000 0.478 88 D N 2.816 123.254 120.400 0.064 0.000 2.315 88 D HA -0.197 4.443 4.640 0.000 0.000 0.211 88 D C 1.670 178.007 176.300 0.062 0.000 0.977 88 D CA 1.483 55.519 54.000 0.059 0.000 0.894 88 D CB -0.253 40.567 40.800 0.032 0.000 0.910 88 D HN 0.749 nan 8.370 nan 0.000 0.490 89 I N -0.471 120.143 120.570 0.073 0.000 2.185 89 I HA -0.298 3.872 4.170 0.000 0.000 0.246 89 I C 1.781 177.806 176.117 -0.153 0.000 1.088 89 I CA 1.390 62.670 61.300 -0.033 0.000 1.347 89 I CB -0.492 37.505 38.000 -0.006 0.000 1.041 89 I HN -0.011 nan 8.210 nan 0.000 0.415 90 F N -0.215 119.716 119.950 -0.032 0.000 2.714 90 F HA 0.042 4.569 4.527 0.000 0.000 0.294 90 F C 2.506 178.304 175.800 -0.004 0.000 1.120 90 F CA 0.512 58.499 58.000 -0.022 0.000 1.398 90 F CB -0.751 38.223 39.000 -0.044 0.000 1.120 90 F HN -0.126 nan 8.300 nan 0.000 0.589 91 T N -0.370 114.287 114.554 0.171 0.000 2.809 91 T HA 0.064 4.414 4.350 0.000 0.000 0.260 91 T C 1.635 176.370 174.700 0.060 0.000 1.039 91 T CA 0.986 63.147 62.100 0.101 0.000 1.141 91 T CB -0.759 68.158 68.868 0.083 0.000 0.869 91 T HN 0.279 nan 8.240 nan 0.000 0.437 92 G N 1.288 110.113 108.800 0.041 0.000 2.680 92 G HA2 0.127 4.087 3.960 0.000 0.000 0.274 92 G HA3 0.127 4.087 3.960 0.000 0.000 0.274 92 G C -0.347 174.562 174.900 0.015 0.000 1.292 92 G CA -0.424 44.688 45.100 0.021 0.000 1.007 92 G HN 0.235 nan 8.290 nan 0.000 0.578 93 E N 0.797 121.006 120.200 0.014 0.000 2.338 93 E HA 0.304 4.654 4.350 0.000 0.000 0.272 93 E C -2.006 174.598 176.600 0.007 0.000 1.029 93 E CA -1.751 54.658 56.400 0.016 0.000 0.872 93 E CB 1.194 30.907 29.700 0.021 0.000 1.015 93 E HN 0.125 nan 8.360 nan 0.000 0.417 94 P HA 0.097 nan 4.420 nan 0.000 0.284 94 P C -0.943 176.370 177.300 0.023 0.000 1.343 94 P CA -0.578 62.532 63.100 0.018 0.000 0.826 94 P CB 0.434 32.146 31.700 0.021 0.000 0.956 95 S N 4.247 119.965 115.700 0.029 0.000 2.642 95 S HA -0.007 4.463 4.470 0.000 0.000 0.308 95 S C 0.581 175.215 174.600 0.057 0.000 1.255 95 S CA -0.258 57.969 58.200 0.044 0.000 1.057 95 S CB -0.241 62.984 63.200 0.041 0.000 0.785 95 S HN 0.349 nan 8.310 nan 0.000 0.500 96 L N 2.882 124.156 121.223 0.086 0.000 2.292 96 L HA 0.313 4.653 4.340 0.000 0.000 0.284 96 L C -0.010 176.908 176.870 0.081 0.000 1.065 96 L CA -1.045 53.853 54.840 0.097 0.000 0.806 96 L CB 0.674 42.831 42.059 0.163 0.000 1.175 96 L HN 0.478 nan 8.230 nan 0.000 0.431 97 L N 5.845 127.104 121.223 0.060 0.000 2.418 97 L HA 0.267 4.607 4.340 0.000 0.000 0.265 97 L C -1.292 175.604 176.870 0.043 0.000 1.143 97 L CA -1.715 53.152 54.840 0.045 0.000 0.809 97 L CB 0.443 42.521 42.059 0.032 0.000 1.124 97 L HN 0.312 nan 8.230 nan 0.000 0.456 98 P HA -0.176 nan 4.420 nan 0.000 0.214 98 P C 0.799 178.106 177.300 0.012 0.000 1.163 98 P CA 1.425 64.535 63.100 0.018 0.000 0.889 98 P CB 0.069 31.769 31.700 0.000 0.000 0.790 99 D N -0.454 119.951 120.400 0.009 0.000 2.310 99 D HA -0.066 4.574 4.640 0.000 0.000 0.212 99 D C 0.683 176.992 176.300 0.014 0.000 0.965 99 D CA 0.449 54.453 54.000 0.007 0.000 0.879 99 D CB -1.010 39.794 40.800 0.005 0.000 0.921 99 D HN 0.221 nan 8.370 nan 0.000 0.510 100 S N 1.400 117.113 115.700 0.023 0.000 2.563 100 S HA 0.078 4.548 4.470 0.000 0.000 0.284 100 S C -1.417 173.198 174.600 0.026 0.000 1.331 100 S CA -0.835 57.382 58.200 0.028 0.000 1.047 100 S CB 1.564 64.788 63.200 0.040 0.000 0.859 100 S HN -0.179 nan 8.310 nan 0.000 0.514 101 P HA -0.194 nan 4.420 nan 0.000 0.219 101 P C 1.449 178.756 177.300 0.011 0.000 1.151 101 P CA 1.126 64.237 63.100 0.018 0.000 0.850 101 P CB -0.245 31.468 31.700 0.021 0.000 0.784 102 V N 0.347 120.274 119.914 0.021 0.000 2.227 102 V HA -0.138 3.982 4.120 0.000 0.000 0.238 102 V C 2.720 178.811 176.094 -0.006 0.000 1.039 102 V CA 2.546 64.847 62.300 0.002 0.000 0.990 102 V CB -2.016 29.841 31.823 0.058 0.000 0.635 102 V HN 0.149 nan 8.190 nan 0.000 0.453 103 G N -0.730 108.086 108.800 0.028 0.000 2.659 103 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 103 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 103 G C 1.313 176.233 174.900 0.034 0.000 1.105 103 G CA 1.234 46.366 45.100 0.053 0.000 0.727 103 G HN 0.709 nan 8.290 nan 0.000 0.583 104 Q N -1.088 118.722 119.800 0.016 0.000 2.373 104 Q HA 0.266 4.606 4.340 0.000 0.000 0.210 104 Q C 2.247 178.250 176.000 0.005 0.000 0.913 104 Q CA -0.300 55.507 55.803 0.006 0.000 0.911 104 Q CB -0.032 28.708 28.738 0.004 0.000 1.040 104 Q HN 0.253 nan 8.270 nan 0.000 0.521 105 L N 0.947 122.166 121.223 -0.006 0.000 1.976 105 L HA -0.199 4.141 4.340 0.000 0.000 0.209 105 L C 2.380 179.253 176.870 0.006 0.000 1.071 105 L CA 2.035 56.856 54.840 -0.031 0.000 0.746 105 L CB -1.290 40.712 42.059 -0.095 0.000 0.890 105 L HN 0.359 nan 8.230 nan 0.000 0.432 106 H N -0.049 118.945 119.070 -0.127 0.000 2.437 106 H HA -0.198 4.358 4.556 0.000 0.000 0.296 106 H C 1.896 177.171 175.328 -0.089 0.000 1.121 106 H CA 1.524 57.494 56.048 -0.130 0.000 1.255 106 H CB 0.104 29.780 29.762 -0.142 0.000 1.366 106 H HN 0.374 nan 8.280 nan 0.000 0.512 107 A N -0.761 122.083 122.820 0.041 0.000 1.823 107 A HA -0.124 4.197 4.320 0.000 0.000 0.214 107 A C 2.798 180.379 177.584 -0.005 0.000 1.225 107 A CA 1.588 53.614 52.037 -0.019 0.000 0.604 107 A CB -1.262 17.724 19.000 -0.024 0.000 0.878 107 A HN 0.430 nan 8.150 nan 0.000 0.450 108 S N -0.309 115.389 115.700 -0.004 0.000 2.390 108 S HA -0.237 4.233 4.470 0.000 0.000 0.234 108 S C 1.884 176.481 174.600 -0.004 0.000 1.063 108 S CA 1.897 60.093 58.200 -0.007 0.000 1.108 108 S CB -0.760 62.438 63.200 -0.003 0.000 0.975 108 S HN 0.419 nan 8.310 nan 0.000 0.442 109 L N 0.593 121.820 121.223 0.007 0.000 1.933 109 L HA -0.166 4.174 4.340 0.000 0.000 0.220 109 L C 2.443 179.314 176.870 0.002 0.000 1.078 109 L CA 1.598 56.444 54.840 0.009 0.000 0.773 109 L CB -0.828 41.231 42.059 0.000 0.000 0.890 109 L HN 0.321 nan 8.230 nan 0.000 0.434 110 L N -0.248 120.988 121.223 0.022 0.000 2.197 110 L HA -0.211 4.129 4.340 0.000 0.000 0.215 110 L C 2.370 179.231 176.870 -0.016 0.000 1.095 110 L CA 1.368 56.209 54.840 0.000 0.000 0.764 110 L CB -0.658 41.394 42.059 -0.012 0.000 0.897 110 L HN 0.404 nan 8.230 nan 0.000 0.436 111 G N -0.452 108.336 108.800 -0.019 0.000 2.505 111 G HA2 -0.277 3.684 3.960 0.000 0.000 0.214 111 G HA3 -0.277 3.684 3.960 0.000 0.000 0.214 111 G C 1.378 176.260 174.900 -0.030 0.000 1.237 111 G CA 0.515 45.599 45.100 -0.027 0.000 0.802 111 G HN 0.215 nan 8.290 nan 0.000 0.549 112 L N 1.965 123.165 121.223 -0.038 0.000 2.043 112 L HA -0.149 4.191 4.340 0.000 0.000 0.212 112 L C 3.171 180.031 176.870 -0.018 0.000 1.075 112 L CA 2.656 57.459 54.840 -0.060 0.000 0.752 112 L CB -1.129 40.891 42.059 -0.066 0.000 0.891 112 L HN 0.413 nan 8.230 nan 0.000 0.432 113 S N -1.253 114.442 115.700 -0.009 0.000 2.374 113 S HA -0.273 4.197 4.470 0.000 0.000 0.227 113 S C 1.808 176.464 174.600 0.092 0.000 1.037 113 S CA 1.315 59.506 58.200 -0.016 0.000 1.024 113 S CB -0.611 62.495 63.200 -0.157 0.000 0.861 113 S HN 0.630 nan 8.310 nan 0.000 0.456 114 Q N 0.326 120.150 119.800 0.040 0.000 2.364 114 Q HA 0.116 4.456 4.340 0.000 0.000 0.209 114 Q C 1.844 177.860 176.000 0.026 0.000 0.977 114 Q CA 0.733 56.560 55.803 0.040 0.000 0.885 114 Q CB -0.295 28.447 28.738 0.006 0.000 0.941 114 Q HN 0.590 nan 8.270 nan 0.000 0.464 115 L N 0.168 121.396 121.223 0.008 0.000 2.611 115 L HA 0.084 4.424 4.340 0.000 0.000 0.229 115 L C 1.388 178.251 176.870 -0.011 0.000 1.137 115 L CA 0.098 54.923 54.840 -0.025 0.000 0.901 115 L CB 0.235 42.249 42.059 -0.076 0.000 1.098 115 L HN 0.187 nan 8.230 nan 0.000 0.456 116 L N -1.653 119.606 121.223 0.059 0.000 2.588 116 L HA 0.166 4.506 4.340 0.000 0.000 0.194 116 L C 0.352 177.234 176.870 0.019 0.000 1.070 116 L CA 0.131 55.012 54.840 0.068 0.000 0.852 116 L CB 0.331 42.511 42.059 0.200 0.000 1.199 116 L HN 0.098 nan 8.230 nan 0.000 0.486 117 Q N 0.903 120.738 119.800 0.058 0.000 2.327 117 Q HA 0.277 4.617 4.340 0.000 0.000 0.270 117 Q C -2.152 173.873 176.000 0.041 0.000 1.022 117 Q CA -1.708 54.078 55.803 -0.028 0.000 0.773 117 Q CB 2.403 31.006 28.738 -0.226 0.000 1.251 117 Q HN -0.096 nan 8.270 nan 0.000 0.457 118 P HA 0.023 nan 4.420 nan 0.000 0.257 118 P C 0.499 177.801 177.300 0.004 0.000 1.281 118 P CA 0.775 63.880 63.100 0.009 0.000 0.826 118 P CB 0.546 32.242 31.700 -0.007 0.000 1.237 119 E N -1.744 118.457 120.200 0.002 0.000 2.926 119 E HA 0.396 4.746 4.350 0.000 0.000 0.232 119 E C 1.190 177.785 176.600 -0.008 0.000 1.095 119 E CA 0.601 56.992 56.400 -0.016 0.000 1.755 119 E CB -0.677 28.997 29.700 -0.043 0.000 2.411 119 E HN 0.115 nan 8.360 nan 0.000 1.046 120 G N -0.057 108.731 108.800 -0.019 0.000 2.574 120 G HA2 -0.220 3.740 3.960 0.000 0.000 0.286 120 G HA3 -0.220 3.740 3.960 0.000 0.000 0.286 120 G C 0.283 175.214 174.900 0.052 0.000 1.212 120 G CA 0.884 45.972 45.100 -0.020 0.000 0.979 120 G HN 1.525 nan 8.290 nan 0.000 0.557 121 H N -1.064 118.009 119.070 0.006 0.000 3.601 121 H HA 0.549 5.105 4.556 0.000 0.000 0.404 121 H C 0.048 175.395 175.328 0.032 0.000 1.650 121 H CA 0.716 56.773 56.048 0.015 0.000 1.665 121 H CB -0.398 29.363 29.762 -0.003 0.000 2.399 121 H HN 1.399 nan 8.280 nan 0.000 0.460 130 S N 0.134 115.849 115.700 0.025 0.000 2.446 130 S HA 0.156 4.626 4.470 0.000 0.000 0.225 130 S C 0.946 175.554 174.600 0.013 0.000 1.016 130 S CA 0.359 58.573 58.200 0.024 0.000 0.943 130 S CB -0.124 63.094 63.200 0.031 0.000 0.786 130 S HN 0.549 nan 8.310 nan 0.000 0.508 131 L N -0.410 120.817 121.223 0.007 0.000 7.443 131 L HA -0.249 4.091 4.340 0.000 0.000 0.187 131 L C 0.616 177.491 176.870 0.008 0.000 1.106 131 L CA 0.544 55.388 54.840 0.006 0.000 1.236 131 L CB -1.904 40.159 42.059 0.007 0.000 2.715 131 L HN 0.650 nan 8.230 nan 0.000 1.130 132 S N -0.759 114.945 115.700 0.008 0.000 3.269 132 S HA -0.146 4.324 4.470 0.000 0.000 0.639 132 S C -1.785 172.821 174.600 0.011 0.000 2.714 132 S CA 0.555 58.760 58.200 0.008 0.000 2.894 132 S CB -0.494 62.710 63.200 0.007 0.000 0.329 132 S HN 0.692 nan 8.310 nan 0.000 1.793 133 P HA 0.420 nan 4.420 nan 0.000 0.209 133 P C 0.555 177.859 177.300 0.008 0.000 1.158 133 P CA 1.883 64.993 63.100 0.015 0.000 0.899 133 P CB -0.192 31.529 31.700 0.035 0.000 0.756 134 S N -3.045 112.666 115.700 0.019 0.000 2.540 134 S HA 0.415 4.885 4.470 0.000 0.000 0.292 134 S C -0.512 174.109 174.600 0.035 0.000 1.036 134 S CA 0.349 58.557 58.200 0.013 0.000 1.230 134 S CB -1.642 61.553 63.200 -0.007 0.000 1.382 134 S HN 0.610 nan 8.310 nan 0.000 0.430 135 Q N -1.021 118.794 119.800 0.024 0.000 2.499 135 Q HA 0.072 4.412 4.340 0.000 0.000 0.262 135 Q C -1.105 174.991 176.000 0.160 0.000 1.328 135 Q CA 1.760 57.601 55.803 0.063 0.000 0.794 135 Q CB -2.477 26.244 28.738 -0.028 0.000 0.888 135 Q HN 1.043 nan 8.270 nan 0.000 0.305 136 P HA -0.126 nan 4.420 nan 0.000 0.218 136 P C 1.167 178.536 177.300 0.115 0.000 1.146 136 P CA 1.225 64.377 63.100 0.086 0.000 0.813 136 P CB -0.209 31.528 31.700 0.061 0.000 0.778 137 W N 1.770 123.032 121.300 -0.062 0.000 2.277 137 W HA -0.308 4.352 4.660 0.000 0.000 0.327 137 W C 1.978 178.436 176.519 -0.102 0.000 1.284 137 W CA 2.133 59.434 57.345 -0.074 0.000 1.277 137 W CB -0.743 28.682 29.460 -0.059 0.000 1.141 137 W HN 0.053 nan 8.180 nan 0.000 0.482 138 Q N -0.314 119.809 119.800 0.538 0.000 2.389 138 Q HA 0.026 4.366 4.340 0.000 0.000 0.204 138 Q C 2.061 178.054 176.000 -0.012 0.000 0.944 138 Q CA 0.753 56.734 55.803 0.296 0.000 0.908 138 Q CB -0.419 28.666 28.738 0.578 0.000 1.002 138 Q HN 0.471 nan 8.270 nan 0.000 0.493 139 R N 0.921 121.399 120.500 -0.038 0.000 2.062 139 R HA 0.017 4.358 4.340 0.000 0.000 0.229 139 R C 2.381 178.545 176.300 -0.226 0.000 1.128 139 R CA 0.883 56.903 56.100 -0.132 0.000 0.960 139 R CB -0.349 29.884 30.300 -0.113 0.000 0.855 139 R HN 0.218 nan 8.270 nan 0.000 0.432 140 L N 1.033 122.120 121.223 -0.227 0.000 1.990 140 L HA -0.238 4.102 4.340 0.000 0.000 0.213 140 L C 2.617 179.265 176.870 -0.369 0.000 1.072 140 L CA 1.143 55.833 54.840 -0.249 0.000 0.755 140 L CB -0.846 41.022 42.059 -0.319 0.000 0.889 140 L HN 0.215 nan 8.230 nan 0.000 0.432 141 L N -0.246 120.686 121.223 -0.485 0.000 2.043 141 L HA -0.235 4.105 4.340 0.000 0.000 0.212 141 L C 2.284 179.025 176.870 -0.215 0.000 1.075 141 L CA 1.850 56.414 54.840 -0.459 0.000 0.752 141 L CB -0.548 41.228 42.059 -0.472 0.000 0.891 141 L HN 0.120 nan 8.230 nan 0.000 0.432 142 L N -0.864 120.260 121.223 -0.167 0.000 2.072 142 L HA -0.084 4.256 4.340 0.000 0.000 0.205 142 L C 2.892 179.707 176.870 -0.092 0.000 1.079 142 L CA 1.110 55.892 54.840 -0.097 0.000 0.752 142 L CB -0.395 41.597 42.059 -0.112 0.000 0.906 142 L HN 0.256 nan 8.230 nan 0.000 0.436 143 R N -0.747 119.621 120.500 -0.220 0.000 2.103 143 R HA -0.199 4.141 4.340 0.000 0.000 0.242 143 R C 2.216 178.495 176.300 -0.035 0.000 1.142 143 R CA 1.592 57.490 56.100 -0.336 0.000 0.960 143 R CB -0.409 29.658 30.300 -0.389 0.000 0.858 143 R HN 0.215 nan 8.270 nan 0.000 0.439 144 F N 0.939 120.695 119.950 -0.324 0.000 2.149 144 F HA -0.028 4.499 4.527 0.000 0.000 0.294 144 F C 2.358 178.051 175.800 -0.178 0.000 1.095 144 F CA 0.789 58.558 58.000 -0.385 0.000 1.276 144 F CB -0.588 38.275 39.000 -0.229 0.000 1.023 144 F HN -0.156 nan 8.300 nan 0.000 0.480 145 K N 0.269 120.737 120.400 0.113 0.000 2.020 145 K HA -0.214 4.106 4.320 0.000 0.000 0.212 145 K C 2.100 178.773 176.600 0.122 0.000 1.050 145 K CA 1.831 58.177 56.287 0.099 0.000 0.929 145 K CB -0.739 31.802 32.500 0.068 0.000 0.714 145 K HN 0.162 nan 8.250 nan 0.000 0.443 146 I N 0.961 121.610 120.570 0.130 0.000 2.163 146 I HA -0.297 3.873 4.170 0.000 0.000 0.243 146 I C 2.278 178.478 176.117 0.139 0.000 1.085 146 I CA 1.077 62.505 61.300 0.212 0.000 1.347 146 I CB -0.178 37.984 38.000 0.270 0.000 1.044 146 I HN 0.087 nan 8.210 nan 0.000 0.408 147 L N -0.370 120.860 121.223 0.012 0.000 2.017 147 L HA -0.221 4.119 4.340 0.000 0.000 0.208 147 L C 2.635 179.437 176.870 -0.115 0.000 1.073 147 L CA 1.577 56.348 54.840 -0.115 0.000 0.745 147 L CB -0.367 41.532 42.059 -0.267 0.000 0.894 147 L HN 0.052 nan 8.230 nan 0.000 0.432 148 R N -0.924 119.563 120.500 -0.022 0.000 2.073 148 R HA -0.166 4.174 4.340 0.000 0.000 0.234 148 R C 2.670 178.978 176.300 0.014 0.000 1.134 148 R CA 1.543 57.642 56.100 -0.001 0.000 0.952 148 R CB -0.861 29.502 30.300 0.105 0.000 0.850 148 R HN 0.427 nan 8.270 nan 0.000 0.433 149 S N 0.180 115.939 115.700 0.099 0.000 2.365 149 S HA -0.162 4.309 4.470 0.000 0.000 0.225 149 S C 1.810 176.477 174.600 0.112 0.000 1.039 149 S CA 1.556 59.879 58.200 0.206 0.000 1.033 149 S CB -0.477 62.934 63.200 0.353 0.000 0.887 149 S HN 0.317 nan 8.310 nan 0.000 0.447 150 L N 1.750 122.864 121.223 -0.181 0.000 1.976 150 L HA -0.008 4.332 4.340 0.000 0.000 0.209 150 L C 2.312 179.023 176.870 -0.264 0.000 1.071 150 L CA 2.217 56.644 54.840 -0.689 0.000 0.746 150 L CB -2.065 39.515 42.059 -0.797 0.000 0.890 150 L HN 0.434 nan 8.230 nan 0.000 0.432 151 Q N -0.155 119.498 119.800 -0.244 0.000 2.268 151 Q HA -0.211 4.129 4.340 0.000 0.000 0.210 151 Q C 2.143 178.170 176.000 0.046 0.000 0.988 151 Q CA 2.033 57.712 55.803 -0.207 0.000 0.883 151 Q CB -0.324 28.065 28.738 -0.581 0.000 0.911 151 Q HN 0.758 nan 8.270 nan 0.000 0.430 152 A N -0.077 122.790 122.820 0.078 0.000 1.874 152 A HA -0.126 4.194 4.320 0.000 0.000 0.214 152 A C 1.750 179.442 177.584 0.181 0.000 1.189 152 A CA 0.748 52.880 52.037 0.159 0.000 0.615 152 A CB -0.643 18.465 19.000 0.180 0.000 0.830 152 A HN 0.440 nan 8.150 nan 0.000 0.443 153 F N 1.490 121.471 119.950 0.051 0.000 2.026 153 F HA -0.223 4.304 4.527 0.000 0.000 0.296 153 F C 2.403 178.247 175.800 0.074 0.000 1.133 153 F CA 2.670 60.725 58.000 0.091 0.000 1.188 153 F CB -0.543 38.502 39.000 0.076 0.000 0.968 153 F HN 0.133 nan 8.300 nan 0.000 0.476 154 V N -0.070 119.959 119.914 0.191 0.000 2.660 154 V HA -0.211 3.909 4.120 0.000 0.000 0.257 154 V C 2.267 178.402 176.094 0.068 0.000 1.088 154 V CA 1.558 63.929 62.300 0.118 0.000 1.106 154 V CB -2.149 29.765 31.823 0.153 0.000 0.686 154 V HN 0.501 nan 8.190 nan 0.000 0.481 155 A N 0.678 123.548 122.820 0.082 0.000 1.835 155 A HA -0.100 4.220 4.320 0.000 0.000 0.215 155 A C 2.415 180.016 177.584 0.029 0.000 1.199 155 A CA 2.471 54.566 52.037 0.095 0.000 0.615 155 A CB -1.140 17.935 19.000 0.125 0.000 0.838 155 A HN 0.465 nan 8.150 nan 0.000 0.444 156 V N 0.117 120.012 119.914 -0.032 0.000 2.252 156 V HA -0.339 3.781 4.120 0.000 0.000 0.249 156 V C 3.098 179.133 176.094 -0.099 0.000 1.056 156 V CA 2.316 64.569 62.300 -0.077 0.000 1.022 156 V CB -1.437 30.314 31.823 -0.120 0.000 0.641 156 V HN 0.674 nan 8.190 nan 0.000 0.445 157 A N -0.192 122.523 122.820 -0.176 0.000 1.903 157 A HA -0.285 4.035 4.320 0.000 0.000 0.219 157 A C 2.399 180.094 177.584 0.184 0.000 1.191 157 A CA 2.860 54.848 52.037 -0.082 0.000 0.638 157 A CB -0.982 17.976 19.000 -0.069 0.000 0.823 157 A HN 0.666 nan 8.150 nan 0.000 0.451 158 A N 0.149 123.076 122.820 0.177 0.000 1.829 158 A HA -0.206 4.114 4.320 0.000 0.000 0.216 158 A C 2.168 179.869 177.584 0.194 0.000 1.207 158 A CA 1.793 53.971 52.037 0.235 0.000 0.622 158 A CB -0.739 18.351 19.000 0.150 0.000 0.846 158 A HN 0.606 nan 8.150 nan 0.000 0.447 159 R N -0.558 119.995 120.500 0.088 0.000 2.140 159 R HA -0.169 4.172 4.340 0.000 0.000 0.250 159 R C 1.960 178.279 176.300 0.032 0.000 1.150 159 R CA 1.577 57.701 56.100 0.041 0.000 0.966 159 R CB -1.303 28.983 30.300 -0.023 0.000 0.869 159 R HN 0.358 nan 8.270 nan 0.000 0.445 160 V N 1.166 121.068 119.914 -0.020 0.000 2.231 160 V HA -0.258 3.862 4.120 0.000 0.000 0.248 160 V C 2.121 178.228 176.094 0.022 0.000 1.054 160 V CA 2.029 64.276 62.300 -0.089 0.000 1.015 160 V CB -0.516 31.149 31.823 -0.262 0.000 0.638 160 V HN 0.148 nan 8.190 nan 0.000 0.444 161 F N 0.271 120.386 119.950 0.276 0.000 2.293 161 F HA 0.004 4.531 4.527 0.000 0.000 0.300 161 F C 2.247 178.204 175.800 0.261 0.000 1.086 161 F CA 0.922 59.181 58.000 0.430 0.000 1.375 161 F CB -0.991 38.190 39.000 0.301 0.000 1.045 161 F HN 0.098 nan 8.300 nan 0.000 0.516 162 A N -0.425 122.573 122.820 0.296 0.000 1.845 162 A HA -0.249 4.071 4.320 0.000 0.000 0.215 162 A C 2.018 179.655 177.584 0.089 0.000 1.195 162 A CA 1.999 54.140 52.037 0.174 0.000 0.616 162 A CB -1.155 17.921 19.000 0.126 0.000 0.832 162 A HN 0.372 nan 8.150 nan 0.000 0.443 163 H N -0.338 118.680 119.070 -0.087 0.000 2.251 163 H HA -0.119 4.438 4.556 0.000 0.000 0.294 163 H C 2.334 177.404 175.328 -0.429 0.000 1.078 163 H CA 1.985 57.912 56.048 -0.201 0.000 1.246 163 H CB -0.867 28.786 29.762 -0.183 0.000 1.358 163 H HN 0.381 nan 8.280 nan 0.000 0.488 164 G N -0.229 108.135 108.800 -0.727 0.000 2.505 164 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 164 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 164 G C 1.920 176.042 174.900 -1.296 0.000 1.145 164 G CA 1.567 45.463 45.100 -2.006 0.000 0.761 164 G HN 0.646 nan 8.290 nan 0.000 0.571 165 A N 1.115 123.685 122.820 -0.416 0.000 1.858 165 A HA 0.257 4.577 4.320 0.000 0.000 0.216 165 A C 2.866 180.348 177.584 -0.171 0.000 1.190 165 A CA 2.519 54.511 52.037 -0.076 0.000 0.617 165 A CB -0.933 18.134 19.000 0.111 0.000 0.827 165 A HN 0.890 nan 8.150 nan 0.000 0.443 166 A N -0.882 121.824 122.820 -0.190 0.000 1.898 166 A HA -0.047 4.273 4.320 0.000 0.000 0.216 166 A C 2.354 179.784 177.584 -0.255 0.000 1.181 166 A CA 2.639 54.571 52.037 -0.175 0.000 0.620 166 A CB -0.934 17.986 19.000 -0.133 0.000 0.819 166 A HN 0.753 nan 8.150 nan 0.000 0.442 167 T N -3.195 111.108 114.554 -0.418 0.000 3.018 167 T HA 0.286 4.636 4.350 0.000 0.000 0.246 167 T C 1.702 176.191 174.700 -0.352 0.000 1.026 167 T CA 0.603 62.459 62.100 -0.406 0.000 1.081 167 T CB -0.252 68.279 68.868 -0.563 0.000 0.970 167 T HN 0.235 nan 8.240 nan 0.000 0.475 168 L N 0.880 121.812 121.223 -0.485 0.000 2.168 168 L HA 0.416 4.756 4.340 0.000 0.000 0.203 168 L C 1.749 178.526 176.870 -0.154 0.000 1.078 168 L CA 0.803 55.441 54.840 -0.336 0.000 0.780 168 L CB -0.987 40.829 42.059 -0.406 0.000 0.939 168 L HN 0.397 nan 8.230 nan 0.000 0.451 169 S N 0.662 116.256 115.700 -0.177 0.000 2.638 169 S HA 0.658 5.128 4.470 0.000 0.000 0.298 169 S C -2.214 172.370 174.600 -0.026 0.000 1.111 169 S CA -1.670 56.547 58.200 0.028 0.000 1.027 169 S CB 0.526 63.869 63.200 0.238 0.000 1.064 169 S HN -0.141 nan 8.310 nan 0.000 0.525 170 P HA 0.000 nan 4.420 nan 0.000 0.216 170 P CA 0.000 63.124 63.100 0.040 0.000 0.800 170 P CB 0.000 31.713 31.700 0.023 0.000 0.726