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 3hee_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIGSDHG GYNLKREIAD FLKKRGYEVI DFGTHGNESV DYPDFGLKVA DATA SEQUENCE EAVKSGECDR GIVICGTGLG ISIAANKVPG IRAAVCTNSY MARMSREHND DATA SEQUENCE ANILALGERV VGLDLALDIV DTWLKAEFQG GRHATRVGKI GEIEKKYS 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 0.000 176.435 176.300 0.224 0.000 1.140 1 M CA 0.000 55.394 55.300 0.156 0.000 0.988 1 M CB 0.000 32.696 32.600 0.160 0.000 1.302 2 K N 1.942 122.442 120.400 0.167 0.000 2.234 2 K HA 0.636 4.958 4.320 0.004 0.000 0.277 2 K C -1.272 175.434 176.600 0.175 0.000 1.038 2 K CA -0.658 55.725 56.287 0.160 0.000 0.888 2 K CB 1.310 33.884 32.500 0.124 0.000 1.091 2 K HN 0.470 nan 8.250 nan 0.000 0.467 3 I N 2.910 123.587 120.570 0.179 0.000 2.355 3 I HA 0.210 4.382 4.170 0.004 0.000 0.288 3 I C 0.787 177.014 176.117 0.184 0.000 0.999 3 I CA -0.590 60.806 61.300 0.159 0.000 1.163 3 I CB 1.035 39.085 38.000 0.084 0.000 1.316 3 I HN 0.621 nan 8.210 nan 0.000 0.454 4 G N 6.585 115.529 108.800 0.240 0.000 2.415 4 G HA2 0.560 4.522 3.960 0.004 0.000 0.269 4 G HA3 0.560 4.522 3.960 0.004 0.000 0.269 4 G C -0.709 174.357 174.900 0.276 0.000 1.209 4 G CA -0.224 45.104 45.100 0.380 0.000 0.835 4 G HN 0.570 nan 8.290 nan 0.000 0.534 5 I N 0.995 121.751 120.570 0.311 0.000 2.730 5 I HA 0.809 4.981 4.170 0.004 0.000 0.298 5 I C 0.087 176.351 176.117 0.244 0.000 1.089 5 I CA -0.557 60.854 61.300 0.186 0.000 1.041 5 I CB 2.305 40.358 38.000 0.089 0.000 1.235 5 I HN 0.745 nan 8.210 nan 0.000 0.423 6 G N 3.526 112.412 108.800 0.143 0.000 2.703 6 G HA2 0.628 4.590 3.960 0.004 0.000 0.294 6 G HA3 0.628 4.590 3.960 0.004 0.000 0.294 6 G C -1.776 173.154 174.900 0.050 0.000 1.451 6 G CA -0.097 45.101 45.100 0.162 0.000 0.869 6 G HN 0.817 nan 8.290 nan 0.000 0.516 7 S N -0.160 115.510 115.700 -0.050 0.000 2.588 7 S HA 0.712 5.184 4.470 0.004 0.000 0.269 7 S C -0.965 173.479 174.600 -0.260 0.000 1.157 7 S CA -0.415 57.728 58.200 -0.095 0.000 0.824 7 S CB 2.111 65.255 63.200 -0.093 0.000 1.126 7 S HN 1.035 nan 8.310 nan 0.000 0.464 8 D N -0.080 120.258 120.400 -0.104 0.000 2.440 8 D HA 0.200 4.842 4.640 0.004 0.000 0.269 8 D C 1.612 177.810 176.300 -0.170 0.000 1.249 8 D CA -0.083 53.838 54.000 -0.133 0.000 1.055 8 D CB -0.396 40.437 40.800 0.055 0.000 1.104 8 D HN 0.810 nan 8.370 nan 0.000 0.561 9 H N -1.744 117.287 119.070 -0.066 0.000 2.421 9 H HA -0.011 4.547 4.556 0.003 0.000 0.298 9 H C 1.809 177.156 175.328 0.031 0.000 1.087 9 H CA 1.408 57.435 56.048 -0.035 0.000 1.330 9 H CB -1.035 28.702 29.762 -0.041 0.000 1.388 9 H HN 0.556 nan 8.280 nan 0.000 0.526 10 G N 0.404 108.838 108.800 -0.610 0.000 2.448 10 G HA2 -0.146 3.816 3.960 0.004 0.000 0.219 10 G HA3 -0.146 3.816 3.960 0.004 0.000 0.219 10 G C 1.672 176.485 174.900 -0.145 0.000 1.127 10 G CA 0.722 45.630 45.100 -0.320 0.000 0.766 10 G HN 0.642 nan 8.290 nan 0.000 0.552 11 G N -1.338 107.390 108.800 -0.119 0.000 3.519 11 G HA2 0.212 4.175 3.960 0.004 0.000 0.269 11 G HA3 0.212 4.175 3.960 0.004 0.000 0.269 11 G C 0.977 175.843 174.900 -0.056 0.000 1.028 11 G CA 0.248 45.295 45.100 -0.089 0.000 0.809 11 G HN 0.286 nan 8.290 nan 0.000 0.521 12 Y N 1.934 122.160 120.300 -0.124 0.000 2.200 12 Y HA -0.126 4.429 4.550 0.008 0.000 0.290 12 Y C 2.219 178.077 175.900 -0.071 0.000 1.137 12 Y CA 2.177 60.212 58.100 -0.109 0.000 1.163 12 Y CB -0.138 38.267 38.460 -0.093 0.000 0.988 12 Y HN 0.257 nan 8.280 nan 0.000 0.518 13 N N -0.085 118.477 118.700 -0.231 0.000 2.142 13 N HA -0.151 4.591 4.740 0.004 0.000 0.186 13 N C 1.643 177.010 175.510 -0.238 0.000 1.023 13 N CA 1.243 54.122 53.050 -0.285 0.000 0.852 13 N CB -0.400 38.035 38.487 -0.087 0.000 0.998 13 N HN 0.344 nan 8.380 nan 0.000 0.424 14 L N 1.684 122.806 121.223 -0.169 0.000 2.046 14 L HA -0.085 4.257 4.340 0.004 0.000 0.208 14 L C 2.007 178.777 176.870 -0.167 0.000 1.077 14 L CA 1.719 56.470 54.840 -0.149 0.000 0.747 14 L CB -0.510 41.473 42.059 -0.127 0.000 0.896 14 L HN 0.045 nan 8.230 nan 0.000 0.432 15 K N -0.555 119.732 120.400 -0.187 0.000 2.074 15 K HA -0.275 4.048 4.320 0.004 0.000 0.209 15 K C 2.423 178.919 176.600 -0.173 0.000 1.048 15 K CA 1.792 57.982 56.287 -0.163 0.000 0.926 15 K CB -0.224 32.188 32.500 -0.146 0.000 0.713 15 K HN 0.318 nan 8.250 nan 0.000 0.444 16 R N 0.394 120.725 120.500 -0.282 0.000 2.073 16 R HA -0.140 4.203 4.340 0.004 0.000 0.234 16 R C 1.928 178.160 176.300 -0.113 0.000 1.134 16 R CA 1.762 57.722 56.100 -0.233 0.000 0.952 16 R CB -0.032 30.052 30.300 -0.360 0.000 0.850 16 R HN 0.226 nan 8.270 nan 0.000 0.433 17 E N 0.580 120.712 120.200 -0.112 0.000 2.077 17 E HA -0.191 4.161 4.350 0.004 0.000 0.193 17 E C 2.086 178.683 176.600 -0.005 0.000 0.989 17 E CA 1.294 57.663 56.400 -0.052 0.000 0.800 17 E CB -0.208 29.447 29.700 -0.075 0.000 0.746 17 E HN 0.483 nan 8.360 nan 0.000 0.452 18 I N 1.097 121.642 120.570 -0.042 0.000 2.315 18 I HA -0.219 3.953 4.170 0.004 0.000 0.248 18 I C 2.487 178.665 176.117 0.102 0.000 1.117 18 I CA 0.902 62.206 61.300 0.006 0.000 1.404 18 I CB -0.328 37.632 38.000 -0.067 0.000 1.071 18 I HN -0.014 nan 8.210 nan 0.000 0.419 19 A N 0.632 123.479 122.820 0.044 0.000 1.877 19 A HA -0.317 4.005 4.320 0.004 0.000 0.216 19 A C 1.991 179.625 177.584 0.083 0.000 1.186 19 A CA 2.421 54.492 52.037 0.056 0.000 0.620 19 A CB -0.835 18.179 19.000 0.024 0.000 0.822 19 A HN 0.446 nan 8.150 nan 0.000 0.443 20 D N -1.421 119.024 120.400 0.075 0.000 2.092 20 D HA -0.214 4.428 4.640 0.004 0.000 0.193 20 D C 1.684 178.057 176.300 0.121 0.000 0.994 20 D CA 1.741 55.789 54.000 0.079 0.000 0.828 20 D CB -0.292 40.546 40.800 0.063 0.000 0.963 20 D HN 0.375 nan 8.370 nan 0.000 0.450 21 F N 0.619 120.574 119.950 0.008 0.000 2.087 21 F HA -0.197 4.331 4.527 0.002 0.000 0.299 21 F C 1.919 177.757 175.800 0.064 0.000 1.100 21 F CA 1.546 59.560 58.000 0.024 0.000 1.226 21 F CB -0.264 38.739 39.000 0.004 0.000 0.983 21 F HN 0.037 nan 8.300 nan 0.000 0.479 22 L N -0.341 120.981 121.223 0.165 0.000 2.109 22 L HA -0.161 4.181 4.340 0.004 0.000 0.207 22 L C 2.396 179.360 176.870 0.158 0.000 1.086 22 L CA 1.305 56.215 54.840 0.117 0.000 0.760 22 L CB -0.630 41.488 42.059 0.099 0.000 0.910 22 L HN 0.040 nan 8.230 nan 0.000 0.437 23 K N 0.409 120.865 120.400 0.094 0.000 2.057 23 K HA -0.149 4.173 4.320 0.004 0.000 0.207 23 K C 2.060 178.665 176.600 0.008 0.000 1.049 23 K CA 1.251 57.577 56.287 0.064 0.000 0.931 23 K CB 0.002 32.531 32.500 0.049 0.000 0.714 23 K HN 0.160 nan 8.250 nan 0.000 0.440 24 K N 0.283 120.663 120.400 -0.033 0.000 2.281 24 K HA -0.115 4.207 4.320 0.004 0.000 0.203 24 K C 1.573 178.110 176.600 -0.105 0.000 1.046 24 K CA 1.060 57.304 56.287 -0.070 0.000 0.938 24 K CB 0.013 32.463 32.500 -0.084 0.000 0.737 24 K HN 0.112 nan 8.250 nan 0.000 0.458 25 R N -0.283 120.147 120.500 -0.116 0.000 2.334 25 R HA 0.059 4.401 4.340 0.004 0.000 0.220 25 R C 0.705 176.912 176.300 -0.155 0.000 0.917 25 R CA 0.455 56.485 56.100 -0.117 0.000 1.073 25 R CB 0.546 30.799 30.300 -0.077 0.000 1.056 25 R HN 0.302 nan 8.270 nan 0.000 0.506 26 G N 0.895 109.639 108.800 -0.094 0.000 2.147 26 G HA2 -0.310 3.652 3.960 0.004 0.000 0.244 26 G HA3 -0.310 3.652 3.960 0.004 0.000 0.244 26 G C -0.306 174.485 174.900 -0.183 0.000 1.005 26 G CA -0.125 44.898 45.100 -0.128 0.000 0.713 26 G HN 0.314 nan 8.290 nan 0.000 0.515 27 Y N 0.232 120.520 120.300 -0.020 0.000 2.309 27 Y HA 0.433 4.985 4.550 0.003 0.000 0.327 27 Y C 1.018 176.927 175.900 0.015 0.000 1.172 27 Y CA -0.272 57.834 58.100 0.009 0.000 1.280 27 Y CB 0.839 39.319 38.460 0.034 0.000 1.234 27 Y HN 0.257 nan 8.280 nan 0.000 0.512 28 E N 2.489 122.791 120.200 0.170 0.000 2.217 28 E HA 0.278 4.630 4.350 0.004 0.000 0.279 28 E C -1.393 175.291 176.600 0.141 0.000 1.068 28 E CA -0.340 56.131 56.400 0.118 0.000 0.882 28 E CB 0.548 30.298 29.700 0.082 0.000 1.039 28 E HN 0.390 nan 8.360 nan 0.000 0.418 29 V N 6.546 126.523 119.914 0.106 0.000 2.394 29 V HA 0.224 4.346 4.120 0.004 0.000 0.282 29 V C -0.007 176.109 176.094 0.035 0.000 1.031 29 V CA -0.774 61.579 62.300 0.087 0.000 0.881 29 V CB 1.203 33.074 31.823 0.079 0.000 0.982 29 V HN 0.593 nan 8.190 nan 0.000 0.451 30 I N 3.818 124.401 120.570 0.022 0.000 2.312 30 I HA 0.328 4.500 4.170 0.004 0.000 0.290 30 I C 0.027 176.026 176.117 -0.197 0.000 1.008 30 I CA -0.571 60.646 61.300 -0.137 0.000 1.226 30 I CB 1.158 39.041 38.000 -0.196 0.000 1.371 30 I HN 0.559 nan 8.210 nan 0.000 0.468 31 D N 5.992 126.287 120.400 -0.175 0.000 2.365 31 D HA 0.169 4.811 4.640 0.004 0.000 0.237 31 D C 0.451 176.674 176.300 -0.129 0.000 1.190 31 D CA -0.240 53.730 54.000 -0.050 0.000 0.867 31 D CB 0.473 41.316 40.800 0.071 0.000 1.050 31 D HN 0.267 nan 8.370 nan 0.000 0.491 32 F N 2.441 122.474 119.950 0.139 0.000 2.804 32 F HA 0.257 4.785 4.527 0.002 0.000 0.303 32 F C 1.871 177.775 175.800 0.174 0.000 1.154 32 F CA 0.629 58.738 58.000 0.182 0.000 1.401 32 F CB -0.215 38.892 39.000 0.179 0.000 1.106 32 F HN 0.589 nan 8.300 nan 0.000 0.568 33 G N 0.094 108.860 108.800 -0.058 0.000 2.698 33 G HA2 -0.213 3.749 3.960 0.004 0.000 0.225 33 G HA3 -0.213 3.749 3.960 0.004 0.000 0.225 33 G C -0.074 174.477 174.900 -0.581 0.000 1.345 33 G CA -0.527 44.149 45.100 -0.707 0.000 0.871 33 G HN 0.242 nan 8.290 nan 0.000 0.540 34 T N -0.986 112.883 114.554 -1.143 0.000 2.766 34 T HA 0.483 4.835 4.350 0.004 0.000 0.295 34 T C 1.023 175.349 174.700 -0.624 0.000 1.024 34 T CA 0.563 62.067 62.100 -0.993 0.000 1.018 34 T CB 0.187 68.501 68.868 -0.924 0.000 1.002 34 T HN 0.597 nan 8.240 nan 0.000 0.532 35 H N 0.655 119.608 119.070 -0.194 0.000 2.581 35 H HA 0.397 4.956 4.556 0.004 0.000 0.275 35 H C 0.728 175.791 175.328 -0.442 0.000 1.126 35 H CA 0.062 56.039 56.048 -0.119 0.000 1.097 35 H CB 0.337 30.093 29.762 -0.010 0.000 1.626 35 H HN 0.714 nan 8.280 nan 0.000 0.565 36 G N -0.035 108.269 108.800 -0.827 0.000 2.561 36 G HA2 0.049 4.011 3.960 0.004 0.000 0.310 36 G HA3 0.049 4.011 3.960 0.004 0.000 0.310 36 G C -0.249 174.115 174.900 -0.894 0.000 1.292 36 G CA -0.749 43.759 45.100 -0.987 0.000 0.811 36 G HN 0.079 nan 8.290 nan 0.000 0.482 37 N N -0.223 118.224 118.700 -0.421 0.000 2.280 37 N HA 0.183 4.925 4.740 0.004 0.000 0.192 37 N C -0.175 175.281 175.510 -0.089 0.000 1.109 37 N CA -0.060 52.901 53.050 -0.148 0.000 0.855 37 N CB 0.569 39.038 38.487 -0.030 0.000 0.974 37 N HN 0.389 nan 8.380 nan 0.000 0.482 38 E N 0.613 120.732 120.200 -0.134 0.000 2.415 38 E HA 0.011 4.364 4.350 0.004 0.000 0.262 38 E C 0.031 176.523 176.600 -0.180 0.000 1.038 38 E CA 0.044 56.368 56.400 -0.127 0.000 0.921 38 E CB 0.587 30.231 29.700 -0.093 0.000 0.950 38 E HN -0.022 nan 8.360 nan 0.000 0.438 39 S N 1.993 117.510 115.700 -0.305 0.000 2.516 39 S HA 0.310 4.782 4.470 0.004 0.000 0.282 39 S C -0.097 174.392 174.600 -0.184 0.000 1.286 39 S CA -0.518 57.318 58.200 -0.606 0.000 1.066 39 S CB -0.385 62.486 63.200 -0.548 0.000 0.884 39 S HN 0.412 nan 8.310 nan 0.000 0.491 40 V N 1.895 121.864 119.914 0.092 0.000 3.105 40 V HA 0.716 4.838 4.120 0.004 0.000 0.311 40 V C -1.301 174.978 176.094 0.308 0.000 1.287 40 V CA -1.157 61.283 62.300 0.235 0.000 1.066 40 V CB 1.731 33.759 31.823 0.341 0.000 1.105 40 V HN 0.635 nan 8.190 nan 0.000 0.462 41 D N 0.303 120.860 120.400 0.261 0.000 2.381 41 D HA 0.374 5.016 4.640 0.004 0.000 0.235 41 D C 0.407 176.761 176.300 0.091 0.000 1.068 41 D CA -0.177 53.856 54.000 0.055 0.000 0.832 41 D CB 1.359 42.106 40.800 -0.088 0.000 1.101 41 D HN 0.797 nan 8.370 nan 0.000 0.515 42 Y N 2.143 122.559 120.300 0.193 0.000 2.256 42 Y HA -0.010 4.543 4.550 0.004 0.000 0.288 42 Y C -1.141 174.834 175.900 0.126 0.000 1.155 42 Y CA 0.704 58.916 58.100 0.187 0.000 1.203 42 Y CB -1.946 36.556 38.460 0.070 0.000 0.980 42 Y HN 0.273 nan 8.280 nan 0.000 0.530 43 P HA -0.102 nan 4.420 nan 0.000 0.218 43 P C 0.947 178.175 177.300 -0.120 0.000 1.149 43 P CA 1.975 65.010 63.100 -0.108 0.000 0.817 43 P CB 0.056 31.621 31.700 -0.226 0.000 0.785 44 D N -1.190 119.068 120.400 -0.238 0.000 2.117 44 D HA -0.131 4.511 4.640 0.004 0.000 0.197 44 D C 1.659 177.623 176.300 -0.560 0.000 0.987 44 D CA 1.274 54.992 54.000 -0.470 0.000 0.829 44 D CB -0.664 39.691 40.800 -0.741 0.000 0.961 44 D HN 0.261 nan 8.370 nan 0.000 0.460 45 F N 0.749 120.703 119.950 0.007 0.000 2.335 45 F HA 0.156 4.681 4.527 -0.004 0.000 0.296 45 F C 2.626 178.419 175.800 -0.010 0.000 1.091 45 F CA 0.593 58.603 58.000 0.017 0.000 1.399 45 F CB -0.675 38.349 39.000 0.040 0.000 1.067 45 F HN -0.045 nan 8.300 nan 0.000 0.520 46 G N 0.597 109.483 108.800 0.143 0.000 2.446 46 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 46 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 46 G C 1.646 176.532 174.900 -0.024 0.000 1.168 46 G CA 0.975 46.114 45.100 0.065 0.000 0.771 46 G HN 0.270 nan 8.290 nan 0.000 0.551 47 L N 0.630 121.818 121.223 -0.059 0.000 2.017 47 L HA 0.042 4.384 4.340 0.004 0.000 0.208 47 L C 2.752 179.528 176.870 -0.158 0.000 1.073 47 L CA 2.084 56.864 54.840 -0.100 0.000 0.745 47 L CB -0.556 41.437 42.059 -0.111 0.000 0.894 47 L HN 0.148 nan 8.230 nan 0.000 0.432 48 K N -1.168 119.115 120.400 -0.196 0.000 2.032 48 K HA -0.153 4.169 4.320 0.004 0.000 0.209 48 K C 1.928 178.145 176.600 -0.640 0.000 1.048 48 K CA 1.748 57.843 56.287 -0.321 0.000 0.927 48 K CB -0.387 32.006 32.500 -0.179 0.000 0.712 48 K HN 0.266 nan 8.250 nan 0.000 0.441 49 V N 1.217 120.840 119.914 -0.486 0.000 2.307 49 V HA -0.247 3.875 4.120 0.004 0.000 0.245 49 V C 2.343 178.275 176.094 -0.271 0.000 1.045 49 V CA 2.003 64.023 62.300 -0.468 0.000 1.024 49 V CB -0.689 31.050 31.823 -0.140 0.000 0.651 49 V HN 0.369 nan 8.190 nan 0.000 0.449 50 A N -0.280 122.439 122.820 -0.167 0.000 1.883 50 A HA -0.259 4.063 4.320 0.004 0.000 0.217 50 A C 2.179 179.700 177.584 -0.106 0.000 1.186 50 A CA 2.000 53.977 52.037 -0.100 0.000 0.624 50 A CB -0.493 18.466 19.000 -0.067 0.000 0.822 50 A HN 0.628 nan 8.150 nan 0.000 0.444 51 E N -0.432 119.684 120.200 -0.141 0.000 2.150 51 E HA -0.049 4.303 4.350 0.004 0.000 0.193 51 E C 2.259 178.796 176.600 -0.106 0.000 0.985 51 E CA 0.733 57.069 56.400 -0.107 0.000 0.814 51 E CB -0.244 29.394 29.700 -0.103 0.000 0.752 51 E HN 0.628 nan 8.360 nan 0.000 0.466 52 A N 0.923 123.626 122.820 -0.196 0.000 1.930 52 A HA -0.116 4.206 4.320 0.004 0.000 0.217 52 A C 2.451 180.027 177.584 -0.014 0.000 1.175 52 A CA 0.948 52.926 52.037 -0.099 0.000 0.627 52 A CB -0.440 18.449 19.000 -0.186 0.000 0.815 52 A HN 0.101 nan 8.150 nan 0.000 0.443 53 V N 0.081 119.975 119.914 -0.034 0.000 2.379 53 V HA -0.218 3.904 4.120 0.004 0.000 0.245 53 V C 2.509 178.608 176.094 0.008 0.000 1.044 53 V CA 2.263 64.571 62.300 0.013 0.000 1.036 53 V CB -0.562 31.273 31.823 0.021 0.000 0.664 53 V HN 0.685 nan 8.190 nan 0.000 0.453 54 K N 0.878 121.271 120.400 -0.012 0.000 2.097 54 K HA -0.173 4.149 4.320 0.004 0.000 0.206 54 K C 2.237 178.838 176.600 0.002 0.000 1.049 54 K CA 1.738 58.020 56.287 -0.007 0.000 0.933 54 K CB -0.216 32.275 32.500 -0.016 0.000 0.717 54 K HN 0.596 nan 8.250 nan 0.000 0.442 55 S N -0.981 114.722 115.700 0.005 0.000 2.555 55 S HA 0.055 4.527 4.470 0.004 0.000 0.230 55 S C 1.424 176.041 174.600 0.028 0.000 0.978 55 S CA 0.731 58.942 58.200 0.017 0.000 0.934 55 S CB -0.078 63.135 63.200 0.023 0.000 0.766 55 S HN 0.580 nan 8.310 nan 0.000 0.533 56 G N 1.418 110.237 108.800 0.033 0.000 2.184 56 G HA2 -0.403 3.559 3.960 0.004 0.000 0.264 56 G HA3 -0.403 3.559 3.960 0.004 0.000 0.264 56 G C 0.618 175.555 174.900 0.061 0.000 0.975 56 G CA 0.668 45.793 45.100 0.042 0.000 0.642 56 G HN 0.640 nan 8.290 nan 0.000 0.536 57 E N -0.702 119.542 120.200 0.074 0.000 2.118 57 E HA -0.051 4.301 4.350 0.004 0.000 0.195 57 E C 0.805 177.484 176.600 0.133 0.000 0.992 57 E CA 1.308 57.772 56.400 0.107 0.000 0.804 57 E CB -0.101 29.683 29.700 0.140 0.000 0.741 57 E HN 0.568 nan 8.360 nan 0.000 0.458 58 C N 1.135 120.516 119.300 0.135 0.000 2.456 58 C HA 0.239 4.701 4.460 0.004 0.000 0.325 58 C C 0.851 175.906 174.990 0.108 0.000 1.217 58 C CA -1.059 58.049 59.018 0.150 0.000 1.687 58 C CB 1.454 29.316 27.740 0.203 0.000 2.270 58 C HN 0.419 nan 8.230 nan 0.000 0.499 59 D N 0.594 121.058 120.400 0.107 0.000 2.149 59 D HA 0.004 4.646 4.640 0.004 0.000 0.201 59 D C 0.820 177.171 176.300 0.085 0.000 0.972 59 D CA 1.261 55.310 54.000 0.081 0.000 0.835 59 D CB 0.370 41.217 40.800 0.078 0.000 0.966 59 D HN 0.555 nan 8.370 nan 0.000 0.476 60 R N -1.355 119.223 120.500 0.130 0.000 2.734 60 R HA 0.599 4.941 4.340 0.004 0.000 0.271 60 R C -0.526 175.910 176.300 0.226 0.000 1.021 60 R CA -0.658 55.561 56.100 0.197 0.000 0.893 60 R CB 2.407 32.834 30.300 0.212 0.000 1.244 60 R HN 0.028 nan 8.270 nan 0.000 0.464 61 G N 0.834 109.788 108.800 0.256 0.000 2.642 61 G HA2 0.721 4.683 3.960 0.004 0.000 0.293 61 G HA3 0.721 4.683 3.960 0.004 0.000 0.293 61 G C -1.207 173.702 174.900 0.015 0.000 1.341 61 G CA -0.568 44.613 45.100 0.136 0.000 0.916 61 G HN 0.345 nan 8.290 nan 0.000 0.474 62 I N 0.641 121.188 120.570 -0.038 0.000 2.499 62 I HA 0.477 4.649 4.170 0.004 0.000 0.288 62 I C -0.402 175.656 176.117 -0.098 0.000 1.048 62 I CA -1.202 59.993 61.300 -0.174 0.000 1.062 62 I CB 2.242 40.138 38.000 -0.172 0.000 1.238 62 I HN 0.402 nan 8.210 nan 0.000 0.426 63 V N 4.174 124.008 119.914 -0.134 0.000 2.656 63 V HA 0.725 4.847 4.120 0.004 0.000 0.307 63 V C -0.721 175.311 176.094 -0.102 0.000 1.051 63 V CA -0.604 61.654 62.300 -0.071 0.000 0.893 63 V CB 2.018 33.816 31.823 -0.043 0.000 0.999 63 V HN 0.576 nan 8.190 nan 0.000 0.426 64 I N 4.455 124.978 120.570 -0.078 0.000 2.582 64 I HA 0.838 5.010 4.170 0.004 0.000 0.292 64 I C 0.154 176.214 176.117 -0.096 0.000 1.066 64 I CA -0.175 61.062 61.300 -0.106 0.000 1.053 64 I CB 2.084 40.017 38.000 -0.111 0.000 1.241 64 I HN 1.171 nan 8.210 nan 0.000 0.421 65 C N 1.446 120.669 119.300 -0.127 0.000 3.295 65 C HA 0.753 5.215 4.460 0.004 0.000 0.370 65 C C 1.680 176.575 174.990 -0.158 0.000 1.974 65 C CA 0.125 59.054 59.018 -0.148 0.000 1.282 65 C CB 0.845 28.476 27.740 -0.183 0.000 2.380 65 C HN 0.893 nan 8.230 nan 0.000 0.443 66 G N 0.453 109.151 108.800 -0.170 0.000 2.446 66 G HA2 -0.008 3.954 3.960 0.004 0.000 0.217 66 G HA3 -0.008 3.954 3.960 0.004 0.000 0.217 66 G C 1.288 176.115 174.900 -0.123 0.000 1.168 66 G CA 2.344 47.365 45.100 -0.132 0.000 0.771 66 G HN 1.388 nan 8.290 nan 0.000 0.551 67 T N -3.968 110.497 114.554 -0.147 0.000 2.985 67 T HA 0.433 4.785 4.350 0.004 0.000 0.254 67 T C 1.888 176.503 174.700 -0.142 0.000 1.021 67 T CA 0.839 62.861 62.100 -0.130 0.000 0.957 67 T CB 0.630 69.424 68.868 -0.124 0.000 1.047 67 T HN 1.428 nan 8.240 nan 0.000 0.511 68 G N 1.514 110.212 108.800 -0.171 0.000 2.225 68 G HA2 -0.296 3.666 3.960 0.004 0.000 0.254 68 G HA3 -0.296 3.666 3.960 0.004 0.000 0.254 68 G C 0.765 175.553 174.900 -0.187 0.000 0.988 68 G CA 0.428 45.426 45.100 -0.170 0.000 0.625 68 G HN 0.517 nan 8.290 nan 0.000 0.527 69 L N 0.646 121.746 121.223 -0.205 0.000 2.044 69 L HA 0.192 4.534 4.340 0.004 0.000 0.205 69 L C 3.131 179.851 176.870 -0.251 0.000 1.075 69 L CA 1.761 56.489 54.840 -0.186 0.000 0.747 69 L CB -0.809 41.158 42.059 -0.153 0.000 0.903 69 L HN 0.317 nan 8.230 nan 0.000 0.435 70 G N 0.028 108.533 108.800 -0.491 0.000 2.421 70 G HA2 -0.249 3.713 3.960 0.004 0.000 0.216 70 G HA3 -0.249 3.713 3.960 0.004 0.000 0.216 70 G C 1.636 176.313 174.900 -0.371 0.000 1.171 70 G CA 0.661 45.307 45.100 -0.756 0.000 0.775 70 G HN 0.298 nan 8.290 nan 0.000 0.543 71 I N 1.432 121.801 120.570 -0.335 0.000 2.394 71 I HA -0.163 4.009 4.170 0.004 0.000 0.251 71 I C 3.015 179.133 176.117 0.001 0.000 1.136 71 I CA 1.659 62.972 61.300 0.022 0.000 1.425 71 I CB 0.055 38.072 38.000 0.028 0.000 1.079 71 I HN 0.341 nan 8.210 nan 0.000 0.425 72 S N 0.392 116.051 115.700 -0.067 0.000 2.414 72 S HA -0.054 4.418 4.470 0.004 0.000 0.227 72 S C 1.932 176.515 174.600 -0.028 0.000 1.022 72 S CA 0.565 58.733 58.200 -0.055 0.000 0.958 72 S CB -0.614 62.537 63.200 -0.083 0.000 0.797 72 S HN 0.464 nan 8.310 nan 0.000 0.493 73 I N 2.251 122.806 120.570 -0.024 0.000 2.202 73 I HA -0.107 4.065 4.170 0.004 0.000 0.242 73 I C 3.087 179.221 176.117 0.027 0.000 1.091 73 I CA 1.114 62.414 61.300 -0.000 0.000 1.368 73 I CB -0.643 37.360 38.000 0.005 0.000 1.058 73 I HN 0.426 nan 8.210 nan 0.000 0.410 74 A N 0.817 123.681 122.820 0.073 0.000 1.865 74 A HA -0.234 4.088 4.320 0.004 0.000 0.217 74 A C 2.560 180.158 177.584 0.024 0.000 1.191 74 A CA 2.097 54.176 52.037 0.071 0.000 0.623 74 A CB -1.118 17.962 19.000 0.133 0.000 0.826 74 A HN 0.428 nan 8.150 nan 0.000 0.444 75 A N 0.115 122.946 122.820 0.018 0.000 1.948 75 A HA -0.282 4.040 4.320 0.004 0.000 0.220 75 A C 1.844 179.422 177.584 -0.010 0.000 1.177 75 A CA 2.033 54.066 52.037 -0.007 0.000 0.636 75 A CB -1.016 17.975 19.000 -0.015 0.000 0.815 75 A HN 0.735 nan 8.150 nan 0.000 0.449 76 N N -0.722 117.974 118.700 -0.007 0.000 2.520 76 N HA -0.079 4.664 4.740 0.004 0.000 0.185 76 N C 1.257 176.763 175.510 -0.007 0.000 1.068 76 N CA 0.588 53.634 53.050 -0.007 0.000 0.911 76 N CB 0.054 38.536 38.487 -0.008 0.000 0.961 76 N HN 0.268 nan 8.380 nan 0.000 0.446 77 K N 0.415 120.811 120.400 -0.007 0.000 2.365 77 K HA 0.046 4.368 4.320 0.004 0.000 0.199 77 K C 0.071 176.667 176.600 -0.007 0.000 1.045 77 K CA 0.274 56.556 56.287 -0.010 0.000 0.962 77 K CB -0.100 32.393 32.500 -0.012 0.000 0.759 77 K HN 0.039 nan 8.250 nan 0.000 0.469 78 V N 5.197 125.105 119.914 -0.010 0.000 2.488 78 V HA 0.077 4.199 4.120 0.004 0.000 0.277 78 V C -2.126 173.966 176.094 -0.003 0.000 1.046 78 V CA -1.778 60.516 62.300 -0.011 0.000 0.986 78 V CB 0.678 32.487 31.823 -0.022 0.000 0.989 78 V HN 0.078 nan 8.190 nan 0.000 0.475 79 P HA 0.139 nan 4.420 nan 0.000 0.264 79 P C 0.905 178.206 177.300 0.001 0.000 1.193 79 P CA 1.156 64.260 63.100 0.008 0.000 0.763 79 P CB 0.807 32.515 31.700 0.013 0.000 0.810 80 G N 2.342 111.142 108.800 0.001 0.000 2.175 80 G HA2 -0.180 3.782 3.960 0.004 0.000 0.244 80 G HA3 -0.180 3.782 3.960 0.004 0.000 0.244 80 G C -0.008 174.887 174.900 -0.009 0.000 0.982 80 G CA -0.402 44.694 45.100 -0.006 0.000 0.641 80 G HN 0.482 nan 8.290 nan 0.000 0.527 81 I N 0.659 121.226 120.570 -0.005 0.000 2.412 81 I HA 0.551 4.723 4.170 0.004 0.000 0.296 81 I C 0.465 176.583 176.117 0.001 0.000 0.987 81 I CA -0.805 60.494 61.300 -0.002 0.000 1.180 81 I CB 1.579 39.576 38.000 -0.006 0.000 1.340 81 I HN 0.089 nan 8.210 nan 0.000 0.455 82 R N 4.436 124.941 120.500 0.010 0.000 2.467 82 R HA 0.657 4.999 4.340 0.004 0.000 0.299 82 R C -0.793 175.527 176.300 0.034 0.000 1.120 82 R CA -0.525 55.584 56.100 0.014 0.000 0.940 82 R CB 1.954 32.254 30.300 0.001 0.000 1.161 82 R HN 0.715 nan 8.270 nan 0.000 0.506 83 A N 1.881 124.708 122.820 0.011 0.000 2.288 83 A HA 0.771 5.093 4.320 0.004 0.000 0.320 83 A C -0.447 177.122 177.584 -0.026 0.000 1.217 83 A CA -0.584 51.447 52.037 -0.011 0.000 0.840 83 A CB 1.290 20.269 19.000 -0.035 0.000 1.179 83 A HN 0.686 nan 8.150 nan 0.000 0.504 84 A N 2.740 125.531 122.820 -0.047 0.000 2.267 84 A HA 0.579 4.901 4.320 0.004 0.000 0.315 84 A C -0.331 177.181 177.584 -0.120 0.000 1.297 84 A CA -0.423 51.583 52.037 -0.051 0.000 0.865 84 A CB 0.400 19.410 19.000 0.016 0.000 1.165 84 A HN 1.002 nan 8.150 nan 0.000 0.513 85 V N 2.303 122.158 119.914 -0.099 0.000 2.415 85 V HA 0.173 4.295 4.120 0.004 0.000 0.267 85 V C 0.082 176.116 176.094 -0.101 0.000 1.042 85 V CA -0.267 61.962 62.300 -0.117 0.000 1.000 85 V CB -0.239 31.525 31.823 -0.099 0.000 1.015 85 V HN 0.899 nan 8.190 nan 0.000 0.478 86 C N 4.003 123.226 119.300 -0.127 0.000 2.417 86 C HA 0.593 5.056 4.460 0.004 0.000 0.324 86 C C 1.364 176.303 174.990 -0.085 0.000 1.240 86 C CA -0.145 58.817 59.018 -0.094 0.000 1.632 86 C CB 1.508 29.184 27.740 -0.107 0.000 2.241 86 C HN 0.955 nan 8.230 nan 0.000 0.499 87 T N -1.444 113.080 114.554 -0.050 0.000 3.040 87 T HA 0.220 4.573 4.350 0.004 0.000 0.266 87 T C -0.090 174.596 174.700 -0.023 0.000 1.005 87 T CA -0.174 61.899 62.100 -0.045 0.000 0.906 87 T CB -0.422 68.424 68.868 -0.036 0.000 1.082 87 T HN 0.835 nan 8.240 nan 0.000 0.531 88 N N -0.963 117.735 118.700 -0.003 0.000 2.825 88 N HA 0.443 5.185 4.740 0.004 0.000 0.253 88 N C 0.316 175.847 175.510 0.035 0.000 1.426 88 N CA -0.774 52.289 53.050 0.021 0.000 0.851 88 N CB 0.981 39.498 38.487 0.051 0.000 1.470 88 N HN -0.192 nan 8.380 nan 0.000 0.517 89 S N -1.040 114.690 115.700 0.050 0.000 2.402 89 S HA -0.138 4.334 4.470 0.004 0.000 0.229 89 S C 1.151 175.794 174.600 0.072 0.000 1.021 89 S CA 0.715 58.949 58.200 0.057 0.000 0.974 89 S CB -0.725 62.510 63.200 0.058 0.000 0.800 89 S HN 0.559 nan 8.310 nan 0.000 0.484 90 Y N 2.291 122.589 120.300 -0.003 0.000 2.128 90 Y HA -0.166 4.386 4.550 0.004 0.000 0.284 90 Y C 2.106 177.996 175.900 -0.016 0.000 1.154 90 Y CA 1.614 59.706 58.100 -0.013 0.000 1.149 90 Y CB -0.463 37.986 38.460 -0.018 0.000 0.976 90 Y HN 0.178 nan 8.280 nan 0.000 0.505 91 M N -0.309 119.220 119.600 -0.118 0.000 2.117 91 M HA -0.202 4.280 4.480 0.004 0.000 0.262 91 M C 2.469 178.691 176.300 -0.132 0.000 1.065 91 M CA 1.667 56.862 55.300 -0.175 0.000 1.114 91 M CB -0.573 32.009 32.600 -0.030 0.000 1.361 91 M HN 0.444 nan 8.290 nan 0.000 0.408 92 A N 0.358 123.157 122.820 -0.036 0.000 1.902 92 A HA -0.204 4.118 4.320 0.004 0.000 0.217 92 A C 2.165 179.810 177.584 0.102 0.000 1.181 92 A CA 1.913 54.017 52.037 0.110 0.000 0.623 92 A CB -0.742 18.343 19.000 0.141 0.000 0.818 92 A HN 0.467 nan 8.150 nan 0.000 0.443 93 R N -1.197 119.276 120.500 -0.045 0.000 2.073 93 R HA -0.121 4.221 4.340 0.004 0.000 0.234 93 R C 2.053 178.227 176.300 -0.210 0.000 1.134 93 R CA 1.869 57.904 56.100 -0.108 0.000 0.952 93 R CB -0.261 29.976 30.300 -0.106 0.000 0.850 93 R HN 0.412 nan 8.270 nan 0.000 0.433 94 M N 0.597 119.967 119.600 -0.383 0.000 2.229 94 M HA -0.097 4.385 4.480 0.004 0.000 0.264 94 M C 2.386 178.552 176.300 -0.223 0.000 1.063 94 M CA 1.713 56.724 55.300 -0.482 0.000 1.114 94 M CB -0.880 31.306 32.600 -0.689 0.000 1.387 94 M HN 0.256 nan 8.290 nan 0.000 0.420 95 S N 0.116 115.764 115.700 -0.086 0.000 2.399 95 S HA -0.093 4.379 4.470 0.004 0.000 0.231 95 S C 2.038 176.674 174.600 0.060 0.000 1.022 95 S CA 0.684 58.908 58.200 0.040 0.000 0.983 95 S CB -0.180 63.114 63.200 0.158 0.000 0.803 95 S HN 0.331 nan 8.310 nan 0.000 0.480 96 R N 1.435 121.937 120.500 0.002 0.000 2.052 96 R HA 0.185 4.527 4.340 0.004 0.000 0.226 96 R C 2.460 178.811 176.300 0.086 0.000 1.145 96 R CA 1.483 57.550 56.100 -0.055 0.000 0.952 96 R CB -1.091 29.091 30.300 -0.196 0.000 0.847 96 R HN 0.638 nan 8.270 nan 0.000 0.431 97 E N -0.194 120.017 120.200 0.019 0.000 2.097 97 E HA -0.205 4.147 4.350 0.004 0.000 0.196 97 E C 1.838 178.531 176.600 0.155 0.000 1.000 97 E CA 1.439 57.869 56.400 0.049 0.000 0.804 97 E CB -0.088 29.553 29.700 -0.099 0.000 0.740 97 E HN 0.615 nan 8.360 nan 0.000 0.454 98 H N -1.427 117.574 119.070 -0.114 0.000 2.481 98 H HA 0.176 4.734 4.556 0.003 0.000 0.291 98 H C 1.397 176.822 175.328 0.162 0.000 1.009 98 H CA -0.004 55.915 56.048 -0.214 0.000 1.282 98 H CB 0.532 30.147 29.762 -0.245 0.000 1.457 98 H HN 0.011 nan 8.280 nan 0.000 0.525 99 N N 0.987 119.817 118.700 0.216 0.000 2.280 99 N HA -0.057 4.685 4.740 0.004 0.000 0.192 99 N C -0.164 175.310 175.510 -0.059 0.000 1.109 99 N CA 0.391 53.506 53.050 0.108 0.000 0.855 99 N CB 0.387 38.921 38.487 0.078 0.000 0.974 99 N HN 0.257 nan 8.380 nan 0.000 0.482 100 D N 1.011 121.318 120.400 -0.156 0.000 2.692 100 D HA -0.202 4.440 4.640 0.004 0.000 0.233 100 D C -0.312 175.861 176.300 -0.212 0.000 1.172 100 D CA 0.396 54.110 54.000 -0.477 0.000 0.636 100 D CB -1.071 38.936 40.800 -1.321 0.000 1.028 100 D HN 0.374 nan 8.370 nan 0.000 0.419 101 A N 1.384 124.187 122.820 -0.028 0.000 2.520 101 A HA 0.282 4.604 4.320 0.004 0.000 0.245 101 A C 1.308 178.991 177.584 0.166 0.000 1.072 101 A CA 0.345 52.452 52.037 0.116 0.000 0.761 101 A CB 0.233 19.414 19.000 0.300 0.000 1.004 101 A HN 0.527 nan 8.150 nan 0.000 0.499 102 N N 1.317 120.114 118.700 0.162 0.000 2.205 102 N HA 0.219 4.961 4.740 0.004 0.000 0.201 102 N C -0.433 175.297 175.510 0.366 0.000 1.128 102 N CA 0.140 53.309 53.050 0.198 0.000 0.867 102 N CB 0.160 38.684 38.487 0.062 0.000 0.996 102 N HN 0.502 nan 8.380 nan 0.000 0.503 103 I N 0.702 121.468 120.570 0.325 0.000 2.569 103 I HA 0.266 4.438 4.170 0.004 0.000 0.290 103 I C -1.404 174.602 176.117 -0.185 0.000 1.088 103 I CA -1.263 60.094 61.300 0.095 0.000 1.047 103 I CB 2.612 40.612 38.000 0.001 0.000 1.237 103 I HN -0.073 nan 8.210 nan 0.000 0.421 104 L N 6.936 127.666 121.223 -0.820 0.000 2.275 104 L HA 0.789 5.131 4.340 0.004 0.000 0.288 104 L C -0.235 176.305 176.870 -0.549 0.000 1.046 104 L CA 0.088 54.283 54.840 -1.075 0.000 0.805 104 L CB 1.108 41.990 42.059 -1.962 0.000 1.193 104 L HN 0.658 nan 8.230 nan 0.000 0.426 105 A N 6.415 129.009 122.820 -0.376 0.000 2.330 105 A HA 0.830 5.152 4.320 0.004 0.000 0.327 105 A C -1.104 176.340 177.584 -0.233 0.000 1.155 105 A CA -0.572 51.317 52.037 -0.248 0.000 0.803 105 A CB 0.790 19.687 19.000 -0.172 0.000 1.208 105 A HN 0.755 nan 8.150 nan 0.000 0.477 106 L N 1.146 122.249 121.223 -0.200 0.000 2.350 106 L HA 0.768 5.110 4.340 0.004 0.000 0.260 106 L C 0.397 177.178 176.870 -0.149 0.000 1.015 106 L CA -0.887 53.846 54.840 -0.177 0.000 0.821 106 L CB 2.677 44.625 42.059 -0.184 0.000 1.370 106 L HN 0.814 nan 8.230 nan 0.000 0.416 107 G N -0.336 108.385 108.800 -0.131 0.000 2.605 107 G HA2 0.276 4.238 3.960 0.004 0.000 0.304 107 G HA3 0.276 4.238 3.960 0.004 0.000 0.304 107 G C 0.243 175.080 174.900 -0.106 0.000 1.333 107 G CA -0.237 44.791 45.100 -0.120 0.000 0.973 107 G HN 0.826 nan 8.290 nan 0.000 0.507 108 E N 2.347 122.484 120.200 -0.105 0.000 2.204 108 E HA -0.124 4.228 4.350 0.004 0.000 0.195 108 E C 1.891 178.447 176.600 -0.073 0.000 0.990 108 E CA 0.776 57.122 56.400 -0.091 0.000 0.821 108 E CB 0.117 29.764 29.700 -0.088 0.000 0.750 108 E HN 0.554 nan 8.360 nan 0.000 0.477 109 R N -0.569 119.888 120.500 -0.071 0.000 2.317 109 R HA 0.077 4.419 4.340 0.004 0.000 0.208 109 R C 1.593 177.862 176.300 -0.052 0.000 0.914 109 R CA 0.134 56.202 56.100 -0.054 0.000 1.060 109 R CB 0.695 30.965 30.300 -0.051 0.000 1.015 109 R HN 0.091 nan 8.270 nan 0.000 0.498 110 V N 0.042 119.919 119.914 -0.062 0.000 2.743 110 V HA 0.050 4.172 4.120 0.004 0.000 0.237 110 V C 0.681 176.742 176.094 -0.055 0.000 1.113 110 V CA 0.287 62.553 62.300 -0.056 0.000 1.141 110 V CB 0.823 32.608 31.823 -0.063 0.000 0.873 110 V HN 0.036 nan 8.190 nan 0.000 0.486 111 V N 0.061 119.935 119.914 -0.067 0.000 2.439 111 V HA 0.885 5.007 4.120 0.004 0.000 0.282 111 V C 0.516 176.569 176.094 -0.067 0.000 1.039 111 V CA -0.389 61.871 62.300 -0.067 0.000 0.913 111 V CB 0.471 32.246 31.823 -0.080 0.000 0.983 111 V HN 0.241 nan 8.190 nan 0.000 0.460 112 G N 2.326 111.091 108.800 -0.058 0.000 2.651 112 G HA2 0.326 4.289 3.960 0.004 0.000 0.260 112 G HA3 0.326 4.289 3.960 0.004 0.000 0.260 112 G C 0.420 175.277 174.900 -0.072 0.000 1.216 112 G CA -0.077 44.989 45.100 -0.057 0.000 0.913 112 G HN 1.018 nan 8.290 nan 0.000 0.535 113 L N -0.222 120.959 121.223 -0.071 0.000 1.994 113 L HA -0.042 4.300 4.340 0.004 0.000 0.208 113 L C 2.228 179.036 176.870 -0.104 0.000 1.071 113 L CA 2.577 57.364 54.840 -0.089 0.000 0.745 113 L CB -0.804 41.212 42.059 -0.072 0.000 0.892 113 L HN 0.585 nan 8.230 nan 0.000 0.431 114 D N -0.649 119.704 120.400 -0.077 0.000 2.144 114 D HA -0.180 4.462 4.640 0.004 0.000 0.200 114 D C 2.092 178.343 176.300 -0.083 0.000 0.978 114 D CA 1.364 55.319 54.000 -0.075 0.000 0.833 114 D CB -0.307 40.468 40.800 -0.041 0.000 0.961 114 D HN 0.315 nan 8.370 nan 0.000 0.470 115 L N 0.882 122.063 121.223 -0.070 0.000 2.012 115 L HA -0.130 4.212 4.340 0.004 0.000 0.210 115 L C 2.041 178.852 176.870 -0.099 0.000 1.073 115 L CA 1.797 56.596 54.840 -0.068 0.000 0.748 115 L CB -0.829 41.197 42.059 -0.054 0.000 0.891 115 L HN 0.037 nan 8.230 nan 0.000 0.431 116 A N -0.589 122.157 122.820 -0.125 0.000 1.902 116 A HA -0.154 4.168 4.320 0.004 0.000 0.217 116 A C 2.239 179.686 177.584 -0.229 0.000 1.181 116 A CA 1.895 53.837 52.037 -0.159 0.000 0.623 116 A CB -0.911 17.992 19.000 -0.161 0.000 0.818 116 A HN 0.525 nan 8.150 nan 0.000 0.443 117 L N -0.845 120.201 121.223 -0.294 0.000 2.131 117 L HA -0.200 4.142 4.340 0.004 0.000 0.210 117 L C 2.183 178.856 176.870 -0.329 0.000 1.092 117 L CA 1.595 56.125 54.840 -0.516 0.000 0.759 117 L CB -0.647 41.061 42.059 -0.585 0.000 0.903 117 L HN 0.321 nan 8.230 nan 0.000 0.435 118 D N 0.358 120.663 120.400 -0.160 0.000 2.117 118 D HA -0.129 4.513 4.640 0.004 0.000 0.198 118 D C 2.243 178.523 176.300 -0.034 0.000 0.982 118 D CA 1.036 55.000 54.000 -0.060 0.000 0.828 118 D CB 0.069 40.851 40.800 -0.030 0.000 0.967 118 D HN 0.206 nan 8.370 nan 0.000 0.464 119 I N -0.385 120.148 120.570 -0.062 0.000 2.226 119 I HA -0.220 3.952 4.170 0.004 0.000 0.245 119 I C 2.244 178.365 176.117 0.008 0.000 1.100 119 I CA 0.509 61.791 61.300 -0.030 0.000 1.374 119 I CB -0.128 37.824 38.000 -0.080 0.000 1.057 119 I HN -0.043 nan 8.210 nan 0.000 0.413 120 V N 0.944 120.818 119.914 -0.066 0.000 2.295 120 V HA -0.339 3.783 4.120 0.004 0.000 0.246 120 V C 2.215 178.408 176.094 0.164 0.000 1.049 120 V CA 2.418 64.725 62.300 0.011 0.000 1.024 120 V CB -0.691 31.051 31.823 -0.136 0.000 0.648 120 V HN 0.499 nan 8.190 nan 0.000 0.447 121 D N -0.104 120.372 120.400 0.126 0.000 2.106 121 D HA -0.214 4.428 4.640 0.004 0.000 0.191 121 D C 2.122 178.530 176.300 0.180 0.000 0.997 121 D CA 2.214 56.357 54.000 0.239 0.000 0.834 121 D CB -0.162 40.780 40.800 0.237 0.000 0.956 121 D HN 0.402 nan 8.370 nan 0.000 0.448 122 T N -0.903 113.734 114.554 0.139 0.000 2.684 122 T HA -0.194 4.158 4.350 0.004 0.000 0.267 122 T C 1.331 176.120 174.700 0.149 0.000 1.036 122 T CA 1.440 63.612 62.100 0.121 0.000 1.148 122 T CB -0.685 68.240 68.868 0.095 0.000 0.863 122 T HN 0.392 nan 8.240 nan 0.000 0.436 123 W N 1.469 122.761 121.300 -0.012 0.000 2.363 123 W HA 0.047 4.709 4.660 0.004 0.000 0.296 123 W C 1.749 178.270 176.519 0.002 0.000 1.212 123 W CA 0.709 58.041 57.345 -0.022 0.000 1.260 123 W CB -0.487 28.949 29.460 -0.040 0.000 1.131 123 W HN 0.182 nan 8.180 nan 0.000 0.530 124 L N 0.166 121.469 121.223 0.133 0.000 2.291 124 L HA -0.108 4.234 4.340 0.004 0.000 0.214 124 L C 2.140 178.996 176.870 -0.023 0.000 1.120 124 L CA 1.211 56.055 54.840 0.007 0.000 0.799 124 L CB -0.496 41.646 42.059 0.138 0.000 0.925 124 L HN -0.117 nan 8.230 nan 0.000 0.446 125 K N -0.170 120.238 120.400 0.013 0.000 2.323 125 K HA 0.189 4.511 4.320 0.004 0.000 0.197 125 K C 0.887 177.466 176.600 -0.035 0.000 1.043 125 K CA 0.073 56.367 56.287 0.011 0.000 0.997 125 K CB 0.292 32.821 32.500 0.048 0.000 0.807 125 K HN 0.157 nan 8.250 nan 0.000 0.497 126 A N 1.948 124.721 122.820 -0.079 0.000 2.386 126 A HA 0.148 4.470 4.320 0.004 0.000 0.248 126 A C -0.571 176.955 177.584 -0.097 0.000 1.082 126 A CA 0.012 51.999 52.037 -0.083 0.000 0.789 126 A CB 0.257 19.198 19.000 -0.098 0.000 1.025 126 A HN 0.158 nan 8.150 nan 0.000 0.490 127 E N 0.116 120.290 120.200 -0.044 0.000 2.248 127 E HA 0.381 4.734 4.350 0.004 0.000 0.267 127 E C -1.192 175.451 176.600 0.071 0.000 0.877 127 E CA -0.671 55.728 56.400 -0.001 0.000 0.759 127 E CB 1.900 31.602 29.700 0.004 0.000 1.182 127 E HN 0.532 nan 8.360 nan 0.000 0.418 128 F N 2.501 122.410 119.950 -0.069 0.000 2.607 128 F HA -0.049 4.481 4.527 0.004 0.000 0.374 128 F C 0.981 176.785 175.800 0.006 0.000 1.104 128 F CA 0.495 58.475 58.000 -0.034 0.000 1.296 128 F CB 0.668 39.654 39.000 -0.024 0.000 1.085 128 F HN 0.418 nan 8.300 nan 0.000 0.584 129 Q N 4.540 124.026 119.800 -0.524 0.000 2.282 129 Q HA 0.238 4.581 4.340 0.004 0.000 0.206 129 Q C 1.292 176.967 176.000 -0.542 0.000 0.878 129 Q CA 0.500 56.077 55.803 -0.377 0.000 0.944 129 Q CB 0.066 28.739 28.738 -0.108 0.000 1.100 129 Q HN 1.048 nan 8.270 nan 0.000 0.509 130 G N 0.660 108.685 108.800 -1.292 0.000 2.601 130 G HA2 -0.160 3.802 3.960 0.004 0.000 0.261 130 G HA3 -0.160 3.802 3.960 0.004 0.000 0.261 130 G C 0.525 175.227 174.900 -0.330 0.000 1.289 130 G CA 0.173 44.816 45.100 -0.762 0.000 0.920 130 G HN 0.791 nan 8.290 nan 0.000 0.571 131 G N -0.707 107.982 108.800 -0.185 0.000 2.547 131 G HA2 -0.095 3.867 3.960 0.004 0.000 0.271 131 G HA3 -0.095 3.867 3.960 0.004 0.000 0.271 131 G C 1.289 176.076 174.900 -0.189 0.000 1.209 131 G CA 2.426 47.426 45.100 -0.167 0.000 0.959 131 G HN 2.291 nan 8.290 nan 0.000 0.563 132 R N 0.071 120.384 120.500 -0.312 0.000 2.211 132 R HA -0.096 4.246 4.340 0.004 0.000 0.240 132 R C 2.050 178.175 176.300 -0.291 0.000 1.144 132 R CA 2.475 58.388 56.100 -0.312 0.000 0.992 132 R CB -0.698 29.377 30.300 -0.376 0.000 0.869 132 R HN 0.792 nan 8.270 nan 0.000 0.462 133 H N 0.725 119.755 119.070 -0.067 0.000 2.428 133 H HA 0.161 4.720 4.556 0.004 0.000 0.296 133 H C 2.315 177.782 175.328 0.232 0.000 1.062 133 H CA 1.133 57.204 56.048 0.039 0.000 1.350 133 H CB 0.092 29.857 29.762 0.005 0.000 1.403 133 H HN 0.416 nan 8.280 nan 0.000 0.533 134 A N 0.419 123.407 122.820 0.280 0.000 1.898 134 A HA -0.167 4.155 4.320 0.004 0.000 0.216 134 A C 2.294 179.973 177.584 0.158 0.000 1.181 134 A CA 1.855 54.089 52.037 0.329 0.000 0.620 134 A CB -0.911 18.235 19.000 0.242 0.000 0.819 134 A HN 0.370 nan 8.150 nan 0.000 0.442 135 T N 0.094 114.691 114.554 0.070 0.000 2.665 135 T HA -0.198 4.154 4.350 0.004 0.000 0.268 135 T C 2.060 176.791 174.700 0.051 0.000 1.035 135 T CA 1.906 64.028 62.100 0.036 0.000 1.151 135 T CB -0.264 68.600 68.868 -0.007 0.000 0.862 135 T HN 0.562 nan 8.240 nan 0.000 0.438 136 R N 0.345 120.885 120.500 0.066 0.000 2.075 136 R HA 0.009 4.351 4.340 0.004 0.000 0.232 136 R C 2.566 178.918 176.300 0.086 0.000 1.126 136 R CA 0.838 56.982 56.100 0.074 0.000 0.963 136 R CB -0.797 29.556 30.300 0.088 0.000 0.858 136 R HN 0.210 nan 8.270 nan 0.000 0.435 137 V N 0.700 120.685 119.914 0.118 0.000 2.380 137 V HA -0.238 3.884 4.120 0.004 0.000 0.251 137 V C 2.375 178.499 176.094 0.050 0.000 1.063 137 V CA 2.177 64.522 62.300 0.075 0.000 1.055 137 V CB -1.070 30.784 31.823 0.052 0.000 0.657 137 V HN 0.593 nan 8.190 nan 0.000 0.455 138 G N -0.133 108.702 108.800 0.058 0.000 2.421 138 G HA2 -0.252 3.711 3.960 0.004 0.000 0.216 138 G HA3 -0.252 3.711 3.960 0.004 0.000 0.216 138 G C 1.611 176.533 174.900 0.035 0.000 1.171 138 G CA 0.878 46.003 45.100 0.041 0.000 0.775 138 G HN 0.503 nan 8.290 nan 0.000 0.543 139 K N 0.040 120.463 120.400 0.038 0.000 2.152 139 K HA -0.002 4.320 4.320 0.004 0.000 0.206 139 K C 2.390 179.014 176.600 0.041 0.000 1.048 139 K CA 0.915 57.223 56.287 0.036 0.000 0.933 139 K CB -0.252 32.269 32.500 0.035 0.000 0.721 139 K HN 0.367 nan 8.250 nan 0.000 0.447 140 I N 0.723 121.319 120.570 0.042 0.000 2.286 140 I HA -0.194 3.978 4.170 0.004 0.000 0.248 140 I C 2.510 178.651 176.117 0.039 0.000 1.115 140 I CA 1.355 62.680 61.300 0.041 0.000 1.392 140 I CB -0.695 37.326 38.000 0.035 0.000 1.065 140 I HN 0.276 nan 8.210 nan 0.000 0.418 141 G N 0.258 109.077 108.800 0.031 0.000 2.422 141 G HA2 -0.198 3.764 3.960 0.004 0.000 0.218 141 G HA3 -0.198 3.764 3.960 0.004 0.000 0.218 141 G C 1.526 176.444 174.900 0.030 0.000 1.140 141 G CA 0.399 45.516 45.100 0.027 0.000 0.775 141 G HN 0.411 nan 8.290 nan 0.000 0.545 142 E N -0.030 120.188 120.200 0.030 0.000 2.106 142 E HA -0.049 4.303 4.350 0.004 0.000 0.192 142 E C 2.480 179.102 176.600 0.036 0.000 0.984 142 E CA 0.458 56.873 56.400 0.024 0.000 0.806 142 E CB -0.109 29.603 29.700 0.020 0.000 0.750 142 E HN 0.516 nan 8.360 nan 0.000 0.458 143 I N 1.215 121.825 120.570 0.067 0.000 2.179 143 I HA -0.268 3.904 4.170 0.004 0.000 0.242 143 I C 2.206 178.421 176.117 0.162 0.000 1.088 143 I CA 1.252 62.633 61.300 0.135 0.000 1.357 143 I CB -0.363 37.723 38.000 0.143 0.000 1.051 143 I HN 0.062 nan 8.210 nan 0.000 0.409 144 E N 1.042 121.306 120.200 0.106 0.000 2.070 144 E HA -0.245 4.107 4.350 0.004 0.000 0.197 144 E C 2.164 178.808 176.600 0.074 0.000 1.004 144 E CA 1.223 57.680 56.400 0.094 0.000 0.805 144 E CB -0.057 29.674 29.700 0.053 0.000 0.744 144 E HN 0.345 nan 8.360 nan 0.000 0.451 145 K N 0.894 121.315 120.400 0.036 0.000 2.097 145 K HA -0.143 4.179 4.320 0.004 0.000 0.205 145 K C 2.015 178.592 176.600 -0.038 0.000 1.050 145 K CA 0.834 57.123 56.287 0.003 0.000 0.938 145 K CB -0.236 32.261 32.500 -0.005 0.000 0.718 145 K HN 0.055 nan 8.250 nan 0.000 0.442 146 K N 0.082 120.435 120.400 -0.079 0.000 2.063 146 K HA -0.173 4.149 4.320 0.004 0.000 0.208 146 K C 1.279 177.646 176.600 -0.388 0.000 1.048 146 K CA 1.593 57.723 56.287 -0.260 0.000 0.928 146 K CB -0.070 32.221 32.500 -0.349 0.000 0.713 146 K HN 0.133 nan 8.250 nan 0.000 0.442 147 Y N 0.176 120.476 120.300 0.001 0.000 2.458 147 Y HA 0.218 4.770 4.550 0.004 0.000 0.256 147 Y C 1.061 176.960 175.900 -0.001 0.000 1.159 147 Y CA -0.555 57.545 58.100 0.000 0.000 1.261 147 Y CB 0.764 39.225 38.460 0.001 0.000 1.119 147 Y HN -0.008 nan 8.280 nan 0.000 0.524 148 S N 0.000 115.750 115.700 0.084 0.000 2.498 148 S HA 0.000 4.472 4.470 0.004 0.000 0.327 148 S CA 0.000 58.232 58.200 0.053 0.000 1.107 148 S CB 0.000 63.217 63.200 0.028 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517