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 1vq4_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N 1.160 121.336 120.200 -0.041 0.000 2.301 2 E HA 0.604 4.954 4.350 -0.000 0.000 0.275 2 E C -0.422 176.147 176.600 -0.052 0.000 1.030 2 E CA -0.231 56.139 56.400 -0.050 0.000 0.852 2 E CB 1.557 31.212 29.700 -0.076 0.000 1.060 2 E HN 0.597 nan 8.360 nan 0.000 0.401 3 A N 4.742 127.542 122.820 -0.034 0.000 2.565 3 A HA -0.051 4.269 4.320 -0.000 0.000 0.237 3 A C 0.927 178.486 177.584 -0.042 0.000 1.053 3 A CA 0.141 52.162 52.037 -0.027 0.000 0.755 3 A CB 0.158 19.147 19.000 -0.018 0.000 0.980 3 A HN 0.920 nan 8.150 nan 0.000 0.506 4 L N 2.169 123.372 121.223 -0.033 0.000 2.313 4 L HA 0.086 4.426 4.340 -0.000 0.000 0.214 4 L C 1.932 178.788 176.870 -0.024 0.000 1.119 4 L CA 1.216 56.033 54.840 -0.039 0.000 0.809 4 L CB -0.348 41.698 42.059 -0.021 0.000 0.933 4 L HN 1.246 nan 8.230 nan 0.000 0.449 5 G N 0.229 109.021 108.800 -0.014 0.000 2.147 5 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 5 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 5 G C 0.108 175.009 174.900 0.003 0.000 1.005 5 G CA 0.265 45.361 45.100 -0.007 0.000 0.713 5 G HN 0.673 nan 8.290 nan 0.000 0.515 6 A N -0.751 122.073 122.820 0.006 0.000 2.566 6 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 6 A C -0.974 176.620 177.584 0.017 0.000 1.059 6 A CA -0.412 51.634 52.037 0.016 0.000 0.691 6 A CB 1.224 20.240 19.000 0.026 0.000 1.282 6 A HN 0.134 nan 8.150 nan 0.000 0.401 7 D N 1.239 121.650 120.400 0.020 0.000 2.264 7 D HA 0.479 5.119 4.640 -0.000 0.000 0.250 7 D C -0.581 175.735 176.300 0.026 0.000 1.113 7 D CA 0.353 54.365 54.000 0.020 0.000 0.871 7 D CB 1.830 42.641 40.800 0.018 0.000 1.167 7 D HN 0.241 nan 8.370 nan 0.000 0.447 8 V N 2.126 122.055 119.914 0.025 0.000 2.628 8 V HA 0.316 4.436 4.120 -0.000 0.000 0.306 8 V C 0.384 176.491 176.094 0.021 0.000 1.045 8 V CA -0.644 61.672 62.300 0.027 0.000 0.905 8 V CB 2.181 34.018 31.823 0.024 0.000 0.997 8 V HN 0.470 nan 8.190 nan 0.000 0.436 9 T N 3.557 118.123 114.554 0.021 0.000 2.947 9 T HA 0.283 4.633 4.350 -0.000 0.000 0.337 9 T C -0.162 174.542 174.700 0.006 0.000 1.139 9 T CA -0.345 61.764 62.100 0.015 0.000 0.992 9 T CB 0.479 69.358 68.868 0.018 0.000 1.043 9 T HN 0.702 nan 8.240 nan 0.000 0.498 10 Q N 1.416 121.210 119.800 -0.010 0.000 2.436 10 Q HA 0.176 4.516 4.340 -0.000 0.000 0.326 10 Q C 1.384 177.370 176.000 -0.023 0.000 1.079 10 Q CA 0.531 56.315 55.803 -0.032 0.000 1.049 10 Q CB 0.206 28.900 28.738 -0.074 0.000 1.047 10 Q HN 0.806 nan 8.270 nan 0.000 0.386 11 G N 2.883 111.672 108.800 -0.018 0.000 3.126 11 G HA2 0.253 4.213 3.960 -0.000 0.000 0.224 11 G HA3 0.253 4.213 3.960 -0.000 0.000 0.224 11 G C -0.071 174.817 174.900 -0.020 0.000 1.142 11 G CA -0.143 44.952 45.100 -0.009 0.000 0.759 11 G HN 0.397 nan 8.290 nan 0.000 0.550 12 L N -0.050 121.151 121.223 -0.037 0.000 2.319 12 L HA 0.666 5.006 4.340 -0.000 0.000 0.267 12 L C -0.422 176.414 176.870 -0.057 0.000 1.011 12 L CA -0.900 53.915 54.840 -0.042 0.000 0.818 12 L CB 2.154 44.186 42.059 -0.045 0.000 1.316 12 L HN -0.009 nan 8.230 nan 0.000 0.432 13 E N 0.297 120.471 120.200 -0.045 0.000 2.392 13 E HA 0.262 4.612 4.350 -0.000 0.000 0.269 13 E C -1.323 175.256 176.600 -0.034 0.000 0.924 13 E CA -1.072 55.301 56.400 -0.045 0.000 0.784 13 E CB 2.978 32.664 29.700 -0.024 0.000 1.292 13 E HN 0.346 nan 8.360 nan 0.000 0.447 14 K N 0.237 120.622 120.400 -0.025 0.000 2.472 14 K HA 0.084 4.404 4.320 -0.000 0.000 0.280 14 K C 0.633 177.230 176.600 -0.005 0.000 1.028 14 K CA 1.393 57.674 56.287 -0.009 0.000 1.045 14 K CB -0.081 32.426 32.500 0.011 0.000 0.902 14 K HN 0.745 nan 8.250 nan 0.000 0.478 15 G N 2.228 111.025 108.800 -0.006 0.000 2.213 15 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 15 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 15 G C -0.105 174.791 174.900 -0.008 0.000 0.992 15 G CA 0.075 45.172 45.100 -0.004 0.000 0.632 15 G HN 0.639 nan 8.290 nan 0.000 0.511 16 S N 0.696 116.389 115.700 -0.012 0.000 2.562 16 S HA 0.532 5.002 4.470 -0.000 0.000 0.281 16 S C 0.464 175.056 174.600 -0.014 0.000 1.333 16 S CA 0.041 58.232 58.200 -0.014 0.000 1.052 16 S CB 0.902 64.090 63.200 -0.019 0.000 0.884 16 S HN 0.418 nan 8.310 nan 0.000 0.506 17 L N 4.698 125.914 121.223 -0.012 0.000 2.265 17 L HA 0.584 4.924 4.340 -0.000 0.000 0.289 17 L C 0.134 176.995 176.870 -0.014 0.000 1.033 17 L CA -0.391 54.442 54.840 -0.012 0.000 0.814 17 L CB 0.404 42.458 42.059 -0.008 0.000 1.203 17 L HN 0.627 nan 8.230 nan 0.000 0.423 18 I N -1.067 119.492 120.570 -0.018 0.000 3.294 18 I HA 0.632 4.802 4.170 -0.000 0.000 0.311 18 I C -0.254 175.850 176.117 -0.022 0.000 1.111 18 I CA -0.737 60.551 61.300 -0.021 0.000 0.976 18 I CB 2.241 40.223 38.000 -0.030 0.000 1.260 18 I HN 0.237 nan 8.210 nan 0.000 0.474 19 T N 1.378 115.918 114.554 -0.024 0.000 2.882 19 T HA 0.208 4.558 4.350 -0.000 0.000 0.287 19 T C -0.503 174.178 174.700 -0.031 0.000 0.992 19 T CA -0.268 61.818 62.100 -0.022 0.000 1.076 19 T CB 0.944 69.802 68.868 -0.017 0.000 0.961 19 T HN 0.665 nan 8.240 nan 0.000 0.490 20 C N 4.246 123.529 119.300 -0.028 0.000 2.168 20 C HA 0.629 5.089 4.460 -0.000 0.000 0.333 20 C C 1.215 176.187 174.990 -0.030 0.000 1.106 20 C CA -0.920 58.078 59.018 -0.033 0.000 1.574 20 C CB -2.225 25.498 27.740 -0.029 0.000 2.055 20 C HN 0.964 nan 8.230 nan 0.000 0.473 21 A N 5.529 128.328 122.820 -0.035 0.000 3.048 21 A HA 0.468 4.788 4.320 -0.000 0.000 0.264 21 A C 0.111 177.679 177.584 -0.026 0.000 1.796 21 A CA 0.235 52.255 52.037 -0.029 0.000 1.445 21 A CB -0.635 18.343 19.000 -0.036 0.000 1.074 21 A HN 1.022 nan 8.150 nan 0.000 0.621 22 D N -1.560 118.826 120.400 -0.022 0.000 2.738 22 D HA 0.045 4.685 4.640 -0.000 0.000 0.308 22 D C -0.222 176.068 176.300 -0.016 0.000 1.311 22 D CA -0.386 53.602 54.000 -0.020 0.000 0.799 22 D CB -0.090 40.694 40.800 -0.026 0.000 1.332 22 D HN 0.031 nan 8.370 nan 0.000 0.441 23 N N -0.967 117.725 118.700 -0.014 0.000 2.268 23 N HA -0.018 4.722 4.740 -0.000 0.000 0.204 23 N C 0.967 176.469 175.510 -0.013 0.000 1.124 23 N CA 0.588 53.631 53.050 -0.012 0.000 0.838 23 N CB -0.308 38.173 38.487 -0.009 0.000 0.994 23 N HN 0.568 nan 8.380 nan 0.000 0.489 24 T N -3.433 111.111 114.554 -0.017 0.000 2.897 24 T HA 0.070 4.420 4.350 -0.000 0.000 0.271 24 T C 1.571 176.262 174.700 -0.015 0.000 1.084 24 T CA 1.518 63.607 62.100 -0.018 0.000 1.123 24 T CB -0.452 68.402 68.868 -0.023 0.000 0.865 24 T HN 0.435 nan 8.240 nan 0.000 0.496 25 G N 0.666 109.457 108.800 -0.014 0.000 2.211 25 G HA2 0.094 4.054 3.960 -0.000 0.000 0.201 25 G HA3 0.094 4.054 3.960 -0.000 0.000 0.201 25 G C 0.175 175.067 174.900 -0.013 0.000 0.997 25 G CA -0.196 44.897 45.100 -0.012 0.000 0.652 25 G HN 1.183 nan 8.290 nan 0.000 0.500 26 A N 0.281 123.092 122.820 -0.016 0.000 2.289 26 A HA 0.832 5.152 4.320 -0.000 0.000 0.298 26 A C 1.060 178.634 177.584 -0.017 0.000 1.208 26 A CA 0.320 52.347 52.037 -0.017 0.000 0.845 26 A CB 0.561 19.548 19.000 -0.021 0.000 1.125 26 A HN 0.375 nan 8.150 nan 0.000 0.517 27 R N 1.184 121.675 120.500 -0.014 0.000 2.038 27 R HA 0.140 4.480 4.340 -0.000 0.000 0.214 27 R C 0.483 176.774 176.300 -0.014 0.000 1.249 27 R CA 0.508 56.600 56.100 -0.013 0.000 1.025 27 R CB 0.031 30.326 30.300 -0.009 0.000 0.911 27 R HN 0.839 nan 8.270 nan 0.000 0.456 28 E N 1.318 121.510 120.200 -0.013 0.000 2.191 28 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 28 E C -1.107 175.483 176.600 -0.016 0.000 0.972 28 E CA -0.305 56.087 56.400 -0.014 0.000 0.804 28 E CB 1.009 30.703 29.700 -0.010 0.000 1.110 28 E HN 0.058 nan 8.360 nan 0.000 0.394 29 L N 3.641 124.852 121.223 -0.019 0.000 2.333 29 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 29 L C -0.269 176.590 176.870 -0.019 0.000 1.010 29 L CA -0.975 53.852 54.840 -0.022 0.000 0.818 29 L CB 1.874 43.916 42.059 -0.029 0.000 1.306 29 L HN 0.494 nan 8.230 nan 0.000 0.430 30 K N 1.904 122.294 120.400 -0.017 0.000 2.450 30 K HA 0.443 4.763 4.320 -0.000 0.000 0.257 30 K C -1.157 175.434 176.600 -0.015 0.000 0.953 30 K CA -0.592 55.686 56.287 -0.014 0.000 0.844 30 K CB 1.791 34.285 32.500 -0.010 0.000 1.103 30 K HN 0.354 nan 8.250 nan 0.000 0.429 31 V N 6.628 126.532 119.914 -0.017 0.000 2.599 31 V HA 0.003 4.123 4.120 -0.000 0.000 0.300 31 V C 1.284 177.373 176.094 -0.008 0.000 1.034 31 V CA 0.508 62.797 62.300 -0.017 0.000 1.115 31 V CB 0.696 32.504 31.823 -0.024 0.000 0.934 31 V HN 0.840 nan 8.190 nan 0.000 0.485 32 I N 1.980 122.548 120.570 -0.003 0.000 3.565 32 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 32 I C 0.717 176.845 176.117 0.018 0.000 1.193 32 I CA 0.586 61.890 61.300 0.007 0.000 1.402 32 I CB 0.750 38.754 38.000 0.007 0.000 1.284 32 I HN 0.643 nan 8.210 nan 0.000 0.454 33 S N -0.472 115.241 115.700 0.022 0.000 2.615 33 S HA 0.501 4.971 4.470 -0.000 0.000 0.269 33 S C -0.928 173.700 174.600 0.047 0.000 1.161 33 S CA -0.521 57.705 58.200 0.044 0.000 0.817 33 S CB 2.975 66.208 63.200 0.055 0.000 1.131 33 S HN -0.193 nan 8.310 nan 0.000 0.467 34 V N 2.160 122.120 119.914 0.075 0.000 2.409 34 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 34 V C -0.240 175.946 176.094 0.154 0.000 1.020 34 V CA -0.615 61.734 62.300 0.082 0.000 0.848 34 V CB 1.052 32.865 31.823 -0.016 0.000 0.990 34 V HN 0.946 nan 8.190 nan 0.000 0.430 35 H N 3.677 122.787 119.070 0.066 0.000 3.001 35 H HA 0.364 4.920 4.556 0.000 0.000 0.334 35 H C 1.337 176.728 175.328 0.105 0.000 1.034 35 H CA 1.783 57.874 56.048 0.073 0.000 1.420 35 H CB 0.745 30.540 29.762 0.055 0.000 1.405 35 H HN 1.022 nan 8.280 nan 0.000 0.593 36 G N 3.167 111.758 108.800 -0.349 0.000 2.175 36 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 36 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 36 G C -0.166 174.746 174.900 0.020 0.000 0.979 36 G CA 0.687 45.690 45.100 -0.161 0.000 0.663 36 G HN 0.746 nan 8.290 nan 0.000 0.533 37 Y N 1.787 122.050 120.300 -0.061 0.000 2.342 37 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 37 Y C 0.276 176.159 175.900 -0.028 0.000 1.067 37 Y CA -0.800 57.285 58.100 -0.026 0.000 1.128 37 Y CB 1.800 40.259 38.460 -0.002 0.000 1.200 37 Y HN 0.592 nan 8.280 nan 0.000 0.464 38 S N 3.799 118.987 115.700 -0.853 0.000 2.614 38 S HA 0.726 5.196 4.470 -0.000 0.000 0.288 38 S C -0.069 173.970 174.600 -0.935 0.000 1.137 38 S CA -0.314 57.497 58.200 -0.648 0.000 0.992 38 S CB 1.254 64.268 63.200 -0.310 0.000 1.026 38 S HN 1.020 nan 8.310 nan 0.000 0.486 39 G N 1.190 109.603 108.800 -0.644 0.000 3.229 39 G HA2 0.628 4.588 3.960 -0.000 0.000 0.165 39 G HA3 0.628 4.588 3.960 -0.000 0.000 0.165 39 G C -0.174 174.638 174.900 -0.147 0.000 1.753 39 G CA 0.002 44.904 45.100 -0.330 0.000 1.054 39 G HN 1.112 nan 8.290 nan 0.000 0.544 40 T N -1.347 113.179 114.554 -0.046 0.000 2.893 40 T HA 0.332 4.682 4.350 -0.000 0.000 0.337 40 T C -0.942 173.756 174.700 -0.003 0.000 1.587 40 T CA -0.655 61.428 62.100 -0.028 0.000 1.066 40 T CB 1.302 70.162 68.868 -0.015 0.000 1.414 40 T HN 0.578 nan 8.240 nan 0.000 0.488 41 K N 2.942 123.338 120.400 -0.006 0.000 2.510 41 K HA -0.136 4.184 4.320 -0.000 0.000 0.272 41 K C 0.611 177.218 176.600 0.011 0.000 1.025 41 K CA 1.196 57.484 56.287 0.002 0.000 1.134 41 K CB -0.028 32.471 32.500 -0.001 0.000 0.827 41 K HN 0.686 nan 8.250 nan 0.000 0.485 42 N N 0.889 119.598 118.700 0.015 0.000 2.961 42 N HA -0.236 4.504 4.740 -0.000 0.000 0.223 42 N C -0.305 175.223 175.510 0.029 0.000 0.866 42 N CA 1.261 54.322 53.050 0.019 0.000 1.030 42 N CB -0.803 37.693 38.487 0.015 0.000 1.037 42 N HN 0.717 nan 8.380 nan 0.000 0.608 43 R N 1.989 122.513 120.500 0.039 0.000 2.370 43 R HA 0.234 4.574 4.340 -0.000 0.000 0.309 43 R C 0.261 176.608 176.300 0.078 0.000 1.059 43 R CA -0.167 55.970 56.100 0.062 0.000 0.981 43 R CB 0.236 30.586 30.300 0.083 0.000 0.972 43 R HN 0.127 nan 8.270 nan 0.000 0.437 44 L N 7.804 129.063 121.223 0.061 0.000 2.418 44 L HA 0.231 4.571 4.340 -0.000 0.000 0.274 44 L C -1.585 175.330 176.870 0.076 0.000 1.135 44 L CA -1.906 52.967 54.840 0.055 0.000 0.870 44 L CB 0.388 42.463 42.059 0.028 0.000 1.154 44 L HN 0.504 nan 8.230 nan 0.000 0.462 45 P HA -0.007 nan 4.420 nan 0.000 0.260 45 P C -0.958 176.264 177.300 -0.130 0.000 1.185 45 P CA 0.081 63.258 63.100 0.128 0.000 0.763 45 P CB 0.268 32.087 31.700 0.198 0.000 0.776 46 K N 2.301 122.462 120.400 -0.399 0.000 2.123 46 K HA 0.823 5.143 4.320 -0.000 0.000 0.259 46 K C -0.815 175.535 176.600 -0.417 0.000 0.960 46 K CA -1.116 54.965 56.287 -0.344 0.000 0.872 46 K CB 1.822 34.179 32.500 -0.238 0.000 1.079 46 K HN 0.376 nan 8.250 nan 0.000 0.440 47 A N 1.446 124.136 122.820 -0.217 0.000 2.475 47 A HA 0.812 5.132 4.320 -0.000 0.000 0.301 47 A C -0.698 176.832 177.584 -0.091 0.000 1.059 47 A CA -0.385 51.560 52.037 -0.155 0.000 0.710 47 A CB 1.982 20.917 19.000 -0.107 0.000 1.288 47 A HN 0.917 nan 8.150 nan 0.000 0.408 48 G N -0.389 108.375 108.800 -0.061 0.000 2.975 48 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 48 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 48 G C -0.925 173.964 174.900 -0.018 0.000 1.334 48 G CA -0.874 44.206 45.100 -0.034 0.000 0.843 48 G HN 0.904 nan 8.290 nan 0.000 0.548 49 L N 0.977 122.192 121.223 -0.014 0.000 2.559 49 L HA 0.325 4.665 4.340 -0.000 0.000 0.274 49 L C 1.539 178.422 176.870 0.021 0.000 1.205 49 L CA 1.867 56.696 54.840 -0.017 0.000 0.907 49 L CB 0.363 42.414 42.059 -0.013 0.000 1.153 49 L HN 1.464 nan 8.230 nan 0.000 0.490 50 G N 2.635 111.469 108.800 0.057 0.000 2.175 50 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 50 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 50 G C 0.055 175.074 174.900 0.198 0.000 0.982 50 G CA -0.047 45.126 45.100 0.123 0.000 0.641 50 G HN 0.631 nan 8.290 nan 0.000 0.527 51 D N 0.425 120.904 120.400 0.131 0.000 2.264 51 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 51 D C 0.323 176.694 176.300 0.117 0.000 1.070 51 D CA -0.038 54.039 54.000 0.128 0.000 0.912 51 D CB 1.405 42.234 40.800 0.050 0.000 1.193 51 D HN 0.314 nan 8.370 nan 0.000 0.427 52 K N 2.353 122.827 120.400 0.124 0.000 2.234 52 K HA 0.448 4.768 4.320 -0.000 0.000 0.277 52 K C -0.366 176.252 176.600 0.031 0.000 1.038 52 K CA -0.510 55.770 56.287 -0.010 0.000 0.888 52 K CB 0.480 32.929 32.500 -0.086 0.000 1.091 52 K HN 0.477 nan 8.250 nan 0.000 0.467 53 I N -0.100 120.458 120.570 -0.021 0.000 2.892 53 I HA 0.479 4.649 4.170 -0.000 0.000 0.306 53 I C -0.516 175.595 176.117 -0.010 0.000 1.078 53 I CA -0.844 60.460 61.300 0.006 0.000 1.032 53 I CB 2.287 40.278 38.000 -0.014 0.000 1.229 53 I HN 0.326 nan 8.210 nan 0.000 0.435 54 T N 3.285 117.847 114.554 0.014 0.000 2.913 54 T HA 0.658 5.008 4.350 -0.000 0.000 0.287 54 T C -0.153 174.542 174.700 -0.008 0.000 1.008 54 T CA -0.337 61.766 62.100 0.005 0.000 1.067 54 T CB 1.770 70.653 68.868 0.024 0.000 0.996 54 T HN 0.482 nan 8.240 nan 0.000 0.513 55 V N 1.170 121.074 119.914 -0.016 0.000 3.188 55 V HA 0.747 4.867 4.120 -0.000 0.000 0.305 55 V C -0.521 175.564 176.094 -0.016 0.000 1.232 55 V CA -1.138 61.151 62.300 -0.019 0.000 1.043 55 V CB 2.392 34.197 31.823 -0.030 0.000 1.068 55 V HN 1.012 nan 8.190 nan 0.000 0.439 56 S N 0.560 116.251 115.700 -0.014 0.000 2.536 56 S HA 0.789 5.259 4.470 -0.000 0.000 0.298 56 S C -1.019 173.573 174.600 -0.014 0.000 1.083 56 S CA -0.686 57.507 58.200 -0.012 0.000 0.995 56 S CB 1.901 65.096 63.200 -0.008 0.000 1.058 56 S HN 0.620 nan 8.310 nan 0.000 0.488 57 V N 3.850 123.756 119.914 -0.014 0.000 2.368 57 V HA 0.252 4.372 4.120 -0.000 0.000 0.266 57 V C 1.075 177.162 176.094 -0.011 0.000 1.045 57 V CA -0.188 62.104 62.300 -0.014 0.000 0.899 57 V CB 0.369 32.183 31.823 -0.015 0.000 1.006 57 V HN 1.142 nan 8.190 nan 0.000 0.470 58 T N 3.910 118.457 114.554 -0.011 0.000 2.894 58 T HA 0.087 4.437 4.350 -0.000 0.000 0.258 58 T C 0.650 175.345 174.700 -0.008 0.000 1.043 58 T CA 0.959 63.054 62.100 -0.009 0.000 1.141 58 T CB 0.116 68.979 68.868 -0.008 0.000 0.873 58 T HN 0.519 nan 8.240 nan 0.000 0.449 59 K N -0.188 120.206 120.400 -0.009 0.000 2.435 59 K HA 0.615 4.935 4.320 -0.000 0.000 0.251 59 K C -0.176 176.419 176.600 -0.009 0.000 0.954 59 K CA -0.644 55.638 56.287 -0.008 0.000 0.820 59 K CB 2.570 35.066 32.500 -0.007 0.000 1.292 59 K HN 0.310 nan 8.250 nan 0.000 0.436 60 G N 0.003 108.799 108.800 -0.008 0.000 2.293 60 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.282 60 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.282 60 G C -0.884 174.012 174.900 -0.007 0.000 1.299 60 G CA -0.669 44.426 45.100 -0.008 0.000 1.018 60 G HN 0.643 nan 8.290 nan 0.000 0.478 61 T N -0.019 114.530 114.554 -0.008 0.000 2.928 61 T HA 0.448 4.798 4.350 -0.000 0.000 0.305 61 T C -1.009 173.687 174.700 -0.007 0.000 1.035 61 T CA -0.007 62.089 62.100 -0.007 0.000 1.145 61 T CB 1.369 70.233 68.868 -0.007 0.000 0.963 61 T HN 0.295 nan 8.240 nan 0.000 0.545 62 P HA -0.210 nan 4.420 nan 0.000 0.218 62 P C 1.663 178.960 177.300 -0.006 0.000 1.154 62 P CA 1.201 64.298 63.100 -0.006 0.000 0.872 62 P CB 0.084 31.781 31.700 -0.005 0.000 0.790 63 E N -1.356 118.840 120.200 -0.007 0.000 2.085 63 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 63 E C 1.881 178.476 176.600 -0.009 0.000 0.994 63 E CA 1.281 57.677 56.400 -0.007 0.000 0.801 63 E CB -0.673 29.023 29.700 -0.007 0.000 0.743 63 E HN 0.301 nan 8.360 nan 0.000 0.453 64 M N 0.132 119.726 119.600 -0.010 0.000 2.334 64 M HA 0.035 4.515 4.480 -0.000 0.000 0.266 64 M C 0.925 177.218 176.300 -0.011 0.000 1.082 64 M CA 0.386 55.679 55.300 -0.012 0.000 1.141 64 M CB -0.438 32.154 32.600 -0.013 0.000 1.380 64 M HN -0.107 nan 8.290 nan 0.000 0.440 65 R N 0.886 121.381 120.500 -0.009 0.000 2.638 65 R HA -0.026 4.314 4.340 -0.000 0.000 0.268 65 R C 0.588 176.884 176.300 -0.008 0.000 1.006 65 R CA 0.434 56.529 56.100 -0.009 0.000 1.088 65 R CB 0.313 30.609 30.300 -0.007 0.000 0.950 65 R HN 0.291 nan 8.270 nan 0.000 0.419 66 R N -0.281 120.215 120.500 -0.008 0.000 3.884 66 R HA -0.240 4.100 4.340 -0.000 0.000 0.464 66 R C -0.379 175.916 176.300 -0.007 0.000 0.963 66 R CA 1.264 57.360 56.100 -0.007 0.000 1.408 66 R CB -1.013 29.283 30.300 -0.005 0.000 2.054 66 R HN 0.700 nan 8.270 nan 0.000 0.522 67 Q N 0.720 120.514 119.800 -0.009 0.000 2.340 67 Q HA 0.321 4.661 4.340 -0.000 0.000 0.249 67 Q C -0.166 175.828 176.000 -0.011 0.000 0.957 67 Q CA -0.042 55.755 55.803 -0.010 0.000 0.882 67 Q CB 1.573 30.303 28.738 -0.012 0.000 1.235 67 Q HN -0.068 nan 8.270 nan 0.000 0.439 68 V N 4.951 124.859 119.914 -0.010 0.000 2.240 68 V HA 0.219 4.339 4.120 -0.000 0.000 0.265 68 V C -0.039 176.046 176.094 -0.014 0.000 1.073 68 V CA -0.046 62.248 62.300 -0.010 0.000 0.857 68 V CB -0.268 31.552 31.823 -0.005 0.000 1.114 68 V HN 0.559 nan 8.190 nan 0.000 0.469 69 L N 2.295 123.506 121.223 -0.021 0.000 2.440 69 L HA 0.645 4.985 4.340 -0.000 0.000 0.262 69 L C 0.300 177.148 176.870 -0.037 0.000 1.072 69 L CA -0.689 54.133 54.840 -0.030 0.000 0.798 69 L CB 1.120 43.157 42.059 -0.036 0.000 1.307 69 L HN 0.406 nan 8.230 nan 0.000 0.475 70 E N -0.460 119.708 120.200 -0.054 0.000 2.207 70 E HA 0.736 5.086 4.350 -0.000 0.000 0.270 70 E C -1.307 175.232 176.600 -0.103 0.000 0.927 70 E CA -0.501 55.856 56.400 -0.073 0.000 0.799 70 E CB 2.047 31.697 29.700 -0.085 0.000 1.172 70 E HN 0.645 nan 8.360 nan 0.000 0.404 71 A N 2.104 124.850 122.820 -0.123 0.000 2.568 71 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 71 A C -1.595 175.866 177.584 -0.206 0.000 1.159 71 A CA -0.596 51.350 52.037 -0.151 0.000 0.679 71 A CB 1.525 20.463 19.000 -0.103 0.000 1.285 71 A HN 0.367 nan 8.150 nan 0.000 0.428 72 V N 0.096 119.879 119.914 -0.217 0.000 2.789 72 V HA 0.461 4.581 4.120 -0.000 0.000 0.311 72 V C -0.564 175.466 176.094 -0.107 0.000 1.073 72 V CA -0.633 61.528 62.300 -0.232 0.000 0.921 72 V CB 1.897 33.458 31.823 -0.437 0.000 1.009 72 V HN 0.708 nan 8.190 nan 0.000 0.426 73 V N 5.146 125.034 119.914 -0.044 0.000 2.405 73 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 73 V C 0.829 176.889 176.094 -0.056 0.000 1.048 73 V CA 0.226 62.496 62.300 -0.050 0.000 0.966 73 V CB 1.108 32.910 31.823 -0.035 0.000 1.015 73 V HN 0.739 nan 8.190 nan 0.000 0.477 74 V N 5.362 125.208 119.914 -0.113 0.000 3.125 74 V HA 0.241 4.361 4.120 -0.000 0.000 0.249 74 V C 0.898 176.762 176.094 -0.384 0.000 1.113 74 V CA 0.968 63.169 62.300 -0.164 0.000 1.106 74 V CB -0.066 31.682 31.823 -0.125 0.000 0.768 74 V HN 0.811 nan 8.190 nan 0.000 0.468 75 R N 0.145 120.397 120.500 -0.414 0.000 2.707 75 R HA 0.643 4.983 4.340 -0.000 0.000 0.272 75 R C -1.398 174.700 176.300 -0.337 0.000 1.011 75 R CA -0.560 55.103 56.100 -0.727 0.000 0.893 75 R CB 2.198 32.097 30.300 -0.668 0.000 1.233 75 R HN 0.399 nan 8.270 nan 0.000 0.464 76 Q N 0.902 120.575 119.800 -0.211 0.000 2.353 76 Q HA 0.405 4.745 4.340 -0.000 0.000 0.275 76 Q C -0.343 175.748 176.000 0.152 0.000 1.029 76 Q CA -1.052 54.751 55.803 0.000 0.000 0.848 76 Q CB 2.117 30.852 28.738 -0.005 0.000 1.390 76 Q HN 0.443 nan 8.270 nan 0.000 0.401 77 R N 0.577 121.140 120.500 0.104 0.000 2.092 77 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 77 R C 0.282 176.637 176.300 0.092 0.000 1.119 77 R CA 0.976 57.141 56.100 0.108 0.000 0.970 77 R CB -0.104 30.233 30.300 0.062 0.000 0.864 77 R HN 0.462 nan 8.270 nan 0.000 0.440 78 K N 2.017 122.459 120.400 0.070 0.000 2.401 78 K HA 0.084 4.404 4.320 -0.000 0.000 0.278 78 K C -2.394 174.250 176.600 0.074 0.000 1.018 78 K CA -1.804 54.515 56.287 0.054 0.000 0.981 78 K CB 0.612 33.133 32.500 0.035 0.000 0.933 78 K HN -0.223 nan 8.250 nan 0.000 0.477 79 P HA 0.063 nan 4.420 nan 0.000 0.271 79 P C -0.730 176.606 177.300 0.060 0.000 1.238 79 P CA 0.021 63.152 63.100 0.051 0.000 0.794 79 P CB 0.309 32.023 31.700 0.024 0.000 0.959 80 I N -3.233 117.373 120.570 0.059 0.000 2.994 80 I HA 0.656 4.826 4.170 -0.000 0.000 0.306 80 I C -0.999 175.140 176.117 0.038 0.000 1.195 80 I CA -1.482 59.852 61.300 0.057 0.000 1.001 80 I CB 2.870 40.923 38.000 0.088 0.000 1.244 80 I HN 0.103 nan 8.210 nan 0.000 0.437 81 R N 3.521 124.039 120.500 0.030 0.000 2.445 81 R HA 0.602 4.942 4.340 -0.000 0.000 0.308 81 R C -0.899 175.412 176.300 0.019 0.000 0.961 81 R CA -0.649 55.462 56.100 0.019 0.000 0.862 81 R CB 1.612 31.921 30.300 0.015 0.000 1.144 81 R HN 0.777 nan 8.270 nan 0.000 0.447 82 R N 3.777 124.285 120.500 0.013 0.000 2.643 82 R HA 0.263 4.603 4.340 -0.000 0.000 0.272 82 R C -1.729 174.576 176.300 0.007 0.000 0.995 82 R CA -2.050 54.057 56.100 0.012 0.000 1.032 82 R CB 1.122 31.428 30.300 0.009 0.000 1.126 82 R HN 0.474 nan 8.270 nan 0.000 0.505 83 P HA -0.234 nan 4.420 nan 0.000 0.218 83 P C 0.251 177.552 177.300 0.002 0.000 1.150 83 P CA 1.473 64.575 63.100 0.004 0.000 0.841 83 P CB 0.091 31.793 31.700 0.003 0.000 0.784 84 D N -2.014 118.387 120.400 0.001 0.000 2.352 84 D HA 0.077 4.717 4.640 -0.000 0.000 0.236 84 D C 1.436 177.735 176.300 -0.002 0.000 1.148 84 D CA 0.413 54.413 54.000 -0.001 0.000 0.844 84 D CB -0.778 40.021 40.800 -0.002 0.000 0.933 84 D HN 0.249 nan 8.370 nan 0.000 0.507 85 G N 0.429 109.229 108.800 -0.000 0.000 2.708 85 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.229 85 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.229 85 G C 0.688 175.587 174.900 -0.002 0.000 1.236 85 G CA 0.407 45.507 45.100 -0.000 0.000 0.749 85 G HN 0.521 nan 8.290 nan 0.000 0.515 86 T N 3.810 118.360 114.554 -0.005 0.000 2.902 86 T HA 0.339 4.689 4.350 -0.000 0.000 0.317 86 T C 0.712 175.406 174.700 -0.009 0.000 1.064 86 T CA 0.540 62.634 62.100 -0.010 0.000 1.130 86 T CB 0.546 69.405 68.868 -0.015 0.000 1.073 86 T HN 0.520 nan 8.240 nan 0.000 0.524 87 R N 1.210 121.701 120.500 -0.015 0.000 2.668 87 R HA 0.717 5.057 4.340 -0.000 0.000 0.279 87 R C -0.844 175.436 176.300 -0.033 0.000 0.976 87 R CA -0.794 55.299 56.100 -0.012 0.000 0.978 87 R CB 1.484 31.779 30.300 -0.009 0.000 1.133 87 R HN 0.426 nan 8.270 nan 0.000 0.484 88 V N 2.088 121.984 119.914 -0.030 0.000 2.686 88 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 88 V C -0.471 175.570 176.094 -0.088 0.000 1.065 88 V CA -0.925 61.317 62.300 -0.097 0.000 0.894 88 V CB 2.137 33.908 31.823 -0.086 0.000 1.004 88 V HN 0.765 nan 8.190 nan 0.000 0.424 89 K N 3.056 123.334 120.400 -0.203 0.000 2.502 89 K HA 0.797 5.117 4.320 -0.000 0.000 0.257 89 K C -1.722 174.717 176.600 -0.269 0.000 0.938 89 K CA -0.719 55.518 56.287 -0.083 0.000 0.819 89 K CB 2.387 34.884 32.500 -0.004 0.000 1.333 89 K HN 0.279 nan 8.250 nan 0.000 0.434 90 F N 0.613 120.564 119.950 0.002 0.000 2.518 90 F HA 0.275 4.802 4.527 -0.000 0.000 0.338 90 F C 1.788 177.589 175.800 0.001 0.000 1.065 90 F CA -0.962 57.039 58.000 0.002 0.000 1.012 90 F CB 1.040 40.042 39.000 0.003 0.000 1.297 90 F HN 0.753 nan 8.300 nan 0.000 0.489 91 E N 0.403 120.719 120.200 0.194 0.000 2.347 91 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 91 E C -0.547 176.111 176.600 0.096 0.000 1.008 91 E CA 0.901 57.363 56.400 0.104 0.000 0.852 91 E CB -0.162 29.584 29.700 0.077 0.000 0.783 91 E HN 0.774 nan 8.360 nan 0.000 0.505 92 D N -1.297 119.177 120.400 0.123 0.000 2.768 92 D HA 0.140 4.780 4.640 -0.000 0.000 0.327 92 D C -0.817 175.508 176.300 0.040 0.000 1.302 92 D CA -0.744 53.296 54.000 0.065 0.000 0.897 92 D CB -0.141 40.683 40.800 0.040 0.000 1.420 92 D HN -0.203 nan 8.370 nan 0.000 0.494 93 N N -0.499 118.203 118.700 0.004 0.000 2.424 93 N HA 0.658 5.398 4.740 -0.000 0.000 0.271 93 N C -0.990 174.490 175.510 -0.049 0.000 0.985 93 N CA -0.392 52.640 53.050 -0.030 0.000 0.921 93 N CB 1.765 40.240 38.487 -0.020 0.000 1.149 93 N HN 0.639 nan 8.380 nan 0.000 0.492 94 A N 0.913 123.681 122.820 -0.087 0.000 2.515 94 A HA 0.895 5.215 4.320 -0.000 0.000 0.298 94 A C -1.245 176.283 177.584 -0.092 0.000 1.059 94 A CA -0.644 51.345 52.037 -0.080 0.000 0.698 94 A CB 1.689 20.643 19.000 -0.077 0.000 1.289 94 A HN 0.652 nan 8.150 nan 0.000 0.404 95 A N 0.313 123.089 122.820 -0.073 0.000 2.479 95 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 95 A C -1.360 176.180 177.584 -0.073 0.000 1.121 95 A CA -0.566 51.424 52.037 -0.078 0.000 0.743 95 A CB 1.591 20.547 19.000 -0.073 0.000 1.323 95 A HN 1.449 nan 8.150 nan 0.000 0.415 96 V N 2.243 122.105 119.914 -0.086 0.000 2.407 96 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 96 V C 0.023 176.057 176.094 -0.100 0.000 1.018 96 V CA -0.307 61.944 62.300 -0.082 0.000 0.842 96 V CB 1.270 33.047 31.823 -0.076 0.000 0.996 96 V HN 0.777 nan 8.190 nan 0.000 0.426 97 I N 4.766 125.288 120.570 -0.080 0.000 2.932 97 I HA 0.110 4.280 4.170 -0.000 0.000 0.295 97 I C -0.056 176.001 176.117 -0.099 0.000 1.227 97 I CA 0.817 62.067 61.300 -0.083 0.000 1.429 97 I CB 0.622 38.586 38.000 -0.059 0.000 1.339 97 I HN 0.296 nan 8.210 nan 0.000 0.589 98 V N 4.224 124.070 119.914 -0.113 0.000 3.147 98 V HA 0.241 4.361 4.120 -0.000 0.000 0.306 98 V C -0.650 175.383 176.094 -0.102 0.000 1.209 98 V CA -0.751 61.472 62.300 -0.127 0.000 1.023 98 V CB 2.329 34.026 31.823 -0.210 0.000 1.059 98 V HN 0.923 nan 8.190 nan 0.000 0.435 99 D N 0.403 120.751 120.400 -0.086 0.000 2.530 99 D HA 0.266 4.906 4.640 -0.000 0.000 0.282 99 D C 0.801 177.059 176.300 -0.069 0.000 1.204 99 D CA -0.257 53.704 54.000 -0.065 0.000 1.093 99 D CB 0.555 41.328 40.800 -0.044 0.000 1.154 99 D HN 0.511 nan 8.370 nan 0.000 0.593 100 E N -1.120 119.051 120.200 -0.048 0.000 2.204 100 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 100 E C 0.703 177.280 176.600 -0.038 0.000 0.989 100 E CA 0.699 57.074 56.400 -0.042 0.000 0.824 100 E CB -0.162 29.524 29.700 -0.023 0.000 0.756 100 E HN 0.347 nan 8.360 nan 0.000 0.477 101 N N 0.937 119.618 118.700 -0.031 0.000 2.268 101 N HA -0.009 4.731 4.740 -0.000 0.000 0.204 101 N C -0.555 174.946 175.510 -0.016 0.000 1.124 101 N CA 0.277 53.318 53.050 -0.015 0.000 0.838 101 N CB 0.556 39.039 38.487 -0.007 0.000 0.994 101 N HN 0.182 nan 8.380 nan 0.000 0.489 102 E N 0.061 120.226 120.200 -0.057 0.000 2.791 102 E HA -0.146 4.204 4.350 -0.000 0.000 0.271 102 E C -1.142 175.418 176.600 -0.066 0.000 1.044 102 E CA 0.559 56.900 56.400 -0.097 0.000 0.814 102 E CB -1.234 28.461 29.700 -0.009 0.000 1.400 102 E HN 0.373 nan 8.360 nan 0.000 0.423 103 D N 1.632 122.002 120.400 -0.051 0.000 2.225 103 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 103 D C -2.075 174.193 176.300 -0.052 0.000 1.096 103 D CA -1.674 52.306 54.000 -0.033 0.000 0.863 103 D CB 0.934 41.723 40.800 -0.020 0.000 1.156 103 D HN -0.063 nan 8.370 nan 0.000 0.450 104 P HA -0.022 nan 4.420 nan 0.000 0.263 104 P C 0.770 178.045 177.300 -0.042 0.000 1.195 104 P CA -0.080 62.989 63.100 -0.052 0.000 0.762 104 P CB 1.241 32.919 31.700 -0.036 0.000 0.799 105 R N 3.133 123.604 120.500 -0.048 0.000 2.091 105 R HA -0.067 4.272 4.340 -0.000 0.000 0.238 105 R C 1.263 177.545 176.300 -0.028 0.000 1.136 105 R CA 1.606 57.683 56.100 -0.038 0.000 0.959 105 R CB -0.564 29.712 30.300 -0.041 0.000 0.856 105 R HN 0.638 nan 8.270 nan 0.000 0.437 106 G N -1.503 107.279 108.800 -0.029 0.000 2.588 106 G HA2 0.125 4.085 3.960 -0.000 0.000 0.281 106 G HA3 0.125 4.085 3.960 -0.000 0.000 0.281 106 G C 0.251 175.140 174.900 -0.017 0.000 1.236 106 G CA -0.267 44.820 45.100 -0.022 0.000 0.969 106 G HN 0.183 nan 8.290 nan 0.000 0.504 107 T N -0.133 114.413 114.554 -0.013 0.000 3.044 107 T HA 0.182 4.532 4.350 -0.000 0.000 0.255 107 T C 0.411 175.107 174.700 -0.007 0.000 1.073 107 T CA 0.807 62.901 62.100 -0.009 0.000 1.125 107 T CB 0.005 68.868 68.868 -0.007 0.000 0.908 107 T HN 0.576 nan 8.240 nan 0.000 0.480 108 E N 0.776 120.971 120.200 -0.008 0.000 2.292 108 E HA 0.455 4.805 4.350 -0.000 0.000 0.272 108 E C -1.407 175.189 176.600 -0.007 0.000 0.881 108 E CA -0.537 55.860 56.400 -0.005 0.000 0.754 108 E CB 2.318 32.017 29.700 -0.003 0.000 1.201 108 E HN 0.116 nan 8.360 nan 0.000 0.425 109 L N 3.457 124.677 121.223 -0.004 0.000 2.259 109 L HA 0.345 4.685 4.340 -0.000 0.000 0.288 109 L C 0.304 177.174 176.870 -0.001 0.000 1.051 109 L CA -0.562 54.275 54.840 -0.005 0.000 0.824 109 L CB 0.171 42.228 42.059 -0.003 0.000 1.206 109 L HN 0.329 nan 8.230 nan 0.000 0.429 110 K N 1.948 122.346 120.400 -0.003 0.000 2.187 110 K HA 0.366 4.686 4.320 -0.000 0.000 0.247 110 K C 0.865 177.470 176.600 0.008 0.000 1.019 110 K CA 0.220 56.509 56.287 0.003 0.000 0.893 110 K CB 0.314 32.814 32.500 -0.000 0.000 1.025 110 K HN 0.721 nan 8.250 nan 0.000 0.500 111 G N 1.352 110.162 108.800 0.018 0.000 2.909 111 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.385 111 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.385 111 G C -2.288 172.638 174.900 0.044 0.000 1.436 111 G CA -0.718 44.402 45.100 0.033 0.000 0.949 111 G HN 0.472 nan 8.290 nan 0.000 0.556 112 P HA 0.587 nan 4.420 nan 0.000 0.275 112 P C 0.027 177.384 177.300 0.095 0.000 1.266 112 P CA -0.195 62.973 63.100 0.112 0.000 0.793 112 P CB 0.887 32.694 31.700 0.179 0.000 1.074 113 I N -1.154 119.486 120.570 0.117 0.000 2.827 113 I HA 0.401 4.571 4.170 -0.000 0.000 0.298 113 I C -0.090 176.108 176.117 0.135 0.000 1.235 113 I CA -1.390 59.937 61.300 0.045 0.000 1.021 113 I CB 2.224 40.237 38.000 0.022 0.000 1.259 113 I HN 0.316 nan 8.210 nan 0.000 0.427 114 A N 3.832 126.692 122.820 0.066 0.000 2.407 114 A HA 0.318 4.638 4.320 -0.000 0.000 0.248 114 A C 1.250 178.899 177.584 0.109 0.000 1.082 114 A CA -0.233 51.925 52.037 0.202 0.000 0.785 114 A CB 0.365 19.453 19.000 0.147 0.000 1.020 114 A HN 0.969 nan 8.150 nan 0.000 0.489 115 R N 0.901 121.465 120.500 0.107 0.000 2.075 115 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 115 R C 0.883 177.203 176.300 0.032 0.000 1.126 115 R CA 1.853 57.988 56.100 0.059 0.000 0.963 115 R CB -0.437 29.892 30.300 0.048 0.000 0.858 115 R HN 0.671 nan 8.270 nan 0.000 0.435 116 E N 1.070 121.291 120.200 0.035 0.000 2.171 116 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 116 E C 1.934 178.516 176.600 -0.029 0.000 0.997 116 E CA 1.553 57.955 56.400 0.003 0.000 0.810 116 E CB -0.159 29.550 29.700 0.015 0.000 0.738 116 E HN 0.200 nan 8.360 nan 0.000 0.467 117 V N 0.487 120.400 119.914 -0.002 0.000 2.759 117 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 117 V C 2.041 178.122 176.094 -0.022 0.000 1.080 117 V CA 1.422 63.724 62.300 0.003 0.000 1.101 117 V CB -0.782 31.085 31.823 0.074 0.000 0.698 117 V HN 0.346 nan 8.190 nan 0.000 0.477 118 A N -0.502 122.311 122.820 -0.012 0.000 1.841 118 A HA -0.258 4.062 4.320 -0.000 0.000 0.214 118 A C 2.143 179.689 177.584 -0.063 0.000 1.195 118 A CA 1.588 53.618 52.037 -0.011 0.000 0.611 118 A CB -0.593 18.409 19.000 0.003 0.000 0.835 118 A HN 0.509 nan 8.150 nan 0.000 0.443 119 Q N -1.093 118.662 119.800 -0.075 0.000 2.389 119 Q HA -0.211 4.129 4.340 -0.000 0.000 0.213 119 Q C 2.148 178.042 176.000 -0.178 0.000 0.989 119 Q CA 1.417 57.162 55.803 -0.096 0.000 0.891 119 Q CB -0.098 28.592 28.738 -0.081 0.000 0.923 119 Q HN 0.583 nan 8.270 nan 0.000 0.455 120 R N -1.348 118.967 120.500 -0.308 0.000 2.119 120 R HA 0.130 4.470 4.340 -0.000 0.000 0.202 120 R C -0.060 175.835 176.300 -0.674 0.000 1.114 120 R CA 0.234 55.956 56.100 -0.630 0.000 1.089 120 R CB 0.650 30.294 30.300 -1.093 0.000 1.000 120 R HN 0.031 nan 8.270 nan 0.000 0.487 121 F N 0.215 120.157 119.950 -0.015 0.000 2.363 121 F HA 0.316 4.843 4.527 -0.000 0.000 0.366 121 F C 1.278 177.069 175.800 -0.015 0.000 1.083 121 F CA -0.894 57.095 58.000 -0.019 0.000 1.176 121 F CB 1.492 40.476 39.000 -0.027 0.000 1.432 121 F HN 0.127 nan 8.300 nan 0.000 0.482 122 G N 1.162 110.027 108.800 0.109 0.000 2.514 122 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 122 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 122 G C 1.786 176.725 174.900 0.065 0.000 1.198 122 G CA 1.224 46.362 45.100 0.063 0.000 0.780 122 G HN 0.573 nan 8.290 nan 0.000 0.565 123 S N 0.003 115.743 115.700 0.066 0.000 2.465 123 S HA -0.052 4.418 4.470 -0.000 0.000 0.241 123 S C 2.128 176.753 174.600 0.041 0.000 1.000 123 S CA 1.368 59.594 58.200 0.043 0.000 0.964 123 S CB -0.162 63.056 63.200 0.030 0.000 0.763 123 S HN 0.139 nan 8.310 nan 0.000 0.512 124 V N 1.797 121.753 119.914 0.070 0.000 2.426 124 V HA 0.084 4.204 4.120 -0.000 0.000 0.242 124 V C 3.057 179.184 176.094 0.055 0.000 1.036 124 V CA 1.215 63.549 62.300 0.056 0.000 1.044 124 V CB -1.327 30.547 31.823 0.086 0.000 0.688 124 V HN 0.607 nan 8.190 nan 0.000 0.462 125 A N 1.043 123.906 122.820 0.073 0.000 1.865 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 125 A C 2.133 179.738 177.584 0.034 0.000 1.191 125 A CA 2.155 54.223 52.037 0.051 0.000 0.623 125 A CB -0.921 18.106 19.000 0.044 0.000 0.826 125 A HN 0.696 nan 8.150 nan 0.000 0.444 126 S N -1.098 114.620 115.700 0.031 0.000 3.048 126 S HA 0.513 4.983 4.470 -0.000 0.000 0.254 126 S C 0.598 175.209 174.600 0.018 0.000 1.084 126 S CA 0.486 58.699 58.200 0.022 0.000 1.195 126 S CB -0.136 63.075 63.200 0.019 0.000 0.870 126 S HN 1.179 nan 8.310 nan 0.000 0.483 127 A N -0.410 122.422 122.820 0.019 0.000 2.710 127 A HA 0.744 5.064 4.320 -0.000 0.000 0.212 127 A C 0.738 178.329 177.584 0.013 0.000 1.358 127 A CA 0.186 52.231 52.037 0.013 0.000 1.048 127 A CB -0.128 18.878 19.000 0.009 0.000 1.345 127 A HN 0.848 nan 8.150 nan 0.000 0.583 128 A N 0.353 123.184 122.820 0.018 0.000 2.401 128 A HA 0.530 4.849 4.320 -0.000 0.000 0.259 128 A C 1.199 178.795 177.584 0.020 0.000 1.103 128 A CA 0.656 52.706 52.037 0.020 0.000 0.789 128 A CB 0.092 19.108 19.000 0.028 0.000 1.035 128 A HN 0.240 nan 8.150 nan 0.000 0.491 129 T N 2.361 116.927 114.554 0.020 0.000 2.732 129 T HA 0.058 4.408 4.350 -0.000 0.000 0.261 129 T C 0.728 175.442 174.700 0.024 0.000 1.040 129 T CA 1.286 63.398 62.100 0.019 0.000 1.145 129 T CB -0.209 68.670 68.868 0.018 0.000 0.866 129 T HN 0.659 nan 8.240 nan 0.000 0.427 130 M N 0.630 120.250 119.600 0.032 0.000 2.456 130 M HA 0.539 5.019 4.480 -0.000 0.000 0.324 130 M C -1.282 175.049 176.300 0.053 0.000 1.124 130 M CA -0.464 54.860 55.300 0.040 0.000 0.959 130 M CB 2.853 35.480 32.600 0.045 0.000 1.692 130 M HN -0.002 nan 8.290 nan 0.000 0.444 131 I N 2.669 123.271 120.570 0.053 0.000 2.468 131 I HA 0.423 4.593 4.170 -0.000 0.000 0.284 131 I C -0.676 175.482 176.117 0.069 0.000 1.038 131 I CA -0.703 60.636 61.300 0.066 0.000 1.083 131 I CB 1.706 39.734 38.000 0.048 0.000 1.223 131 I HN 0.415 nan 8.210 nan 0.000 0.443 132 V N 0.000 119.977 119.914 0.105 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.346 62.300 0.076 0.000 1.235 132 V CB 0.000 31.859 31.823 0.060 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556