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 2vne_1_A DATA FIRST_RESID 19 DATA SEQUENCE SQKLILTGRX XXHHQGIINQ VSTVTKVIHH ELEVAASADD IWTVYSWPGL DATA SEQUENCE AKHLPDLLPG AFEKLEIIGD GGVGTILDXT FVPGEFPHEY KEKFILVDNE DATA SEQUENCE HRLKKVQXIE GGYLDLGVTY YXDTIHVVPT GKDSCVIKSS TEYHVKPEFV DATA SEQUENCE KIVEPLITTG PLAAXADAIS KLVLEH 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.597 174.600 -0.005 0.000 1.055 19 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 19 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 20 Q N 1.410 121.207 119.800 -0.004 0.000 2.348 20 Q HA 0.420 4.763 4.340 0.004 0.000 0.251 20 Q C -0.840 175.157 176.000 -0.004 0.000 1.113 20 Q CA 0.558 56.359 55.803 -0.004 0.000 0.902 20 Q CB 0.109 28.845 28.738 -0.004 0.000 1.333 20 Q HN 0.478 nan 8.270 nan 0.000 0.457 21 K N 3.168 123.565 120.400 -0.005 0.000 2.339 21 K HA 0.366 4.689 4.320 0.004 0.000 0.286 21 K C -0.893 175.704 176.600 -0.005 0.000 1.050 21 K CA -0.183 56.101 56.287 -0.005 0.000 0.956 21 K CB 0.728 33.224 32.500 -0.006 0.000 0.990 21 K HN 0.533 nan 8.250 nan 0.000 0.475 22 L N 6.117 127.338 121.223 -0.004 0.000 2.482 22 L HA 0.480 4.823 4.340 0.004 0.000 0.269 22 L C -1.453 175.415 176.870 -0.004 0.000 0.967 22 L CA -0.703 54.134 54.840 -0.004 0.000 0.851 22 L CB 1.309 43.366 42.059 -0.003 0.000 1.242 22 L HN 0.742 nan 8.230 nan 0.000 0.404 23 I N 5.476 126.043 120.570 -0.004 0.000 2.433 23 I HA 0.532 4.704 4.170 0.004 0.000 0.292 23 I C -1.755 174.361 176.117 -0.003 0.000 1.001 23 I CA -0.710 60.588 61.300 -0.003 0.000 1.119 23 I CB 1.852 39.849 38.000 -0.004 0.000 1.289 23 I HN 0.600 nan 8.210 nan 0.000 0.438 24 L N 6.724 127.946 121.223 -0.002 0.000 2.372 24 L HA 0.475 4.818 4.340 0.004 0.000 0.274 24 L C -0.377 176.493 176.870 -0.000 0.000 0.988 24 L CA -0.432 54.407 54.840 -0.001 0.000 0.833 24 L CB 2.034 44.093 42.059 -0.000 0.000 1.236 24 L HN 0.656 nan 8.230 nan 0.000 0.410 25 T N 0.067 114.621 114.554 -0.000 0.000 2.847 25 T HA 0.661 5.013 4.350 0.004 0.000 0.291 25 T C 0.480 175.181 174.700 0.002 0.000 0.998 25 T CA -0.266 61.835 62.100 0.001 0.000 0.967 25 T CB 1.496 70.364 68.868 -0.000 0.000 0.954 25 T HN 0.590 nan 8.240 nan 0.000 0.441 26 G N 3.110 111.912 108.800 0.003 0.000 2.803 26 G HA2 0.519 4.482 3.960 0.004 0.000 0.177 26 G HA3 0.519 4.482 3.960 0.004 0.000 0.177 26 G C -0.089 174.814 174.900 0.005 0.000 1.629 26 G CA -0.522 44.581 45.100 0.005 0.000 1.077 26 G HN 0.882 nan 8.290 nan 0.000 0.556 32 H N 0.246 119.372 119.070 0.094 0.000 2.595 32 H HA 0.426 4.984 4.556 0.004 0.000 0.346 32 H C -0.031 175.338 175.328 0.068 0.000 1.181 32 H CA -1.090 54.996 56.048 0.063 0.000 1.242 32 H CB 1.331 31.111 29.762 0.031 0.000 1.652 32 H HN 0.628 nan 8.280 nan 0.000 0.548 33 Q N 0.377 120.285 119.800 0.181 0.000 2.199 33 Q HA 0.491 4.833 4.340 0.004 0.000 0.232 33 Q C 0.250 176.309 176.000 0.098 0.000 0.969 33 Q CA -1.230 54.642 55.803 0.116 0.000 0.925 33 Q CB 0.809 29.600 28.738 0.088 0.000 1.198 33 Q HN 0.760 nan 8.270 nan 0.000 0.494 34 G N 0.530 109.374 108.800 0.074 0.000 2.432 34 G HA2 0.067 4.029 3.960 0.004 0.000 0.239 34 G HA3 0.067 4.029 3.960 0.004 0.000 0.239 34 G C 0.169 175.097 174.900 0.046 0.000 1.291 34 G CA -0.533 44.600 45.100 0.056 0.000 0.863 34 G HN 0.830 nan 8.290 nan 0.000 0.560 35 I N 1.578 122.168 120.570 0.033 0.000 2.493 35 I HA -0.092 4.081 4.170 0.004 0.000 0.254 35 I C 2.080 178.210 176.117 0.023 0.000 1.160 35 I CA 0.853 62.167 61.300 0.024 0.000 1.445 35 I CB 0.091 38.098 38.000 0.011 0.000 1.086 35 I HN 0.555 nan 8.210 nan 0.000 0.433 36 I N 0.039 120.623 120.570 0.023 0.000 2.703 36 I HA -0.147 4.026 4.170 0.004 0.000 0.259 36 I C 1.836 177.970 176.117 0.028 0.000 1.151 36 I CA 0.585 61.897 61.300 0.020 0.000 1.470 36 I CB -0.369 37.641 38.000 0.016 0.000 1.112 36 I HN 0.187 nan 8.210 nan 0.000 0.437 37 N N 1.313 120.035 118.700 0.037 0.000 2.104 37 N HA -0.257 4.485 4.740 0.004 0.000 0.190 37 N C 1.832 177.372 175.510 0.050 0.000 1.024 37 N CA 1.549 54.627 53.050 0.046 0.000 0.853 37 N CB -0.268 38.250 38.487 0.053 0.000 1.008 37 N HN 0.491 nan 8.380 nan 0.000 0.424 38 Q N 0.255 120.085 119.800 0.050 0.000 2.224 38 Q HA -0.044 4.299 4.340 0.004 0.000 0.203 38 Q C 1.353 177.386 176.000 0.055 0.000 0.970 38 Q CA 1.480 57.316 55.803 0.056 0.000 0.865 38 Q CB -0.170 28.603 28.738 0.059 0.000 0.922 38 Q HN 0.430 nan 8.270 nan 0.000 0.445 39 V N -2.085 117.852 119.914 0.038 0.000 3.633 39 V HA 0.199 4.322 4.120 0.004 0.000 0.283 39 V C 0.789 176.888 176.094 0.009 0.000 1.305 39 V CA -0.137 62.176 62.300 0.021 0.000 1.153 39 V CB 0.381 32.205 31.823 0.003 0.000 0.950 39 V HN 0.055 nan 8.190 nan 0.000 0.432 40 S N 2.731 118.446 115.700 0.026 0.000 4.120 40 S HA 0.352 4.825 4.470 0.004 0.000 0.196 40 S C 0.712 175.333 174.600 0.035 0.000 1.447 40 S CA 0.303 58.518 58.200 0.024 0.000 0.939 40 S CB -0.654 62.567 63.200 0.035 0.000 1.496 40 S HN 0.912 nan 8.310 nan 0.000 0.460 41 T N -1.840 112.721 114.554 0.012 0.000 2.926 41 T HA 0.732 5.084 4.350 0.004 0.000 0.289 41 T C -0.458 174.228 174.700 -0.024 0.000 1.054 41 T CA -0.861 61.256 62.100 0.028 0.000 1.015 41 T CB 1.637 70.548 68.868 0.070 0.000 1.167 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 V N 0.804 120.718 119.914 -0.001 0.000 2.604 42 V HA 0.558 4.681 4.120 0.004 0.000 0.305 42 V C -0.216 175.838 176.094 -0.067 0.000 1.043 42 V CA -0.469 61.802 62.300 -0.048 0.000 0.888 42 V CB 1.994 33.807 31.823 -0.017 0.000 0.995 42 V HN 1.180 nan 8.190 nan 0.000 0.429 43 T N 7.155 121.630 114.554 -0.131 0.000 2.851 43 T HA 0.334 4.686 4.350 0.004 0.000 0.298 43 T C -0.327 174.263 174.700 -0.184 0.000 0.977 43 T CA -0.055 61.989 62.100 -0.094 0.000 1.126 43 T CB 0.262 69.069 68.868 -0.102 0.000 0.916 43 T HN 0.586 nan 8.240 nan 0.000 0.529 44 K N 2.385 122.542 120.400 -0.406 0.000 2.345 44 K HA 0.613 4.935 4.320 0.004 0.000 0.255 44 K C -1.295 175.019 176.600 -0.476 0.000 0.934 44 K CA -0.768 55.214 56.287 -0.508 0.000 0.801 44 K CB 2.314 34.366 32.500 -0.746 0.000 1.137 44 K HN 0.298 nan 8.250 nan 0.000 0.424 45 V N 5.031 124.802 119.914 -0.238 0.000 2.487 45 V HA 0.492 4.615 4.120 0.004 0.000 0.298 45 V C -0.211 175.784 176.094 -0.164 0.000 1.028 45 V CA -0.927 61.250 62.300 -0.204 0.000 0.860 45 V CB 1.424 33.166 31.823 -0.136 0.000 0.991 45 V HN 0.665 nan 8.190 nan 0.000 0.427 46 I N 1.158 121.608 120.570 -0.200 0.000 2.509 46 I HA 0.683 4.855 4.170 0.004 0.000 0.293 46 I C -0.661 175.331 176.117 -0.209 0.000 1.020 46 I CA -0.525 60.715 61.300 -0.101 0.000 1.088 46 I CB 2.064 40.077 38.000 0.021 0.000 1.267 46 I HN 0.535 nan 8.210 nan 0.000 0.430 47 H N 3.344 122.449 119.070 0.059 0.000 2.616 47 H HA 0.541 5.099 4.556 0.004 0.000 0.353 47 H C -1.359 174.055 175.328 0.144 0.000 1.170 47 H CA -0.549 55.545 56.048 0.078 0.000 1.212 47 H CB 2.242 32.032 29.762 0.047 0.000 1.653 47 H HN 0.742 nan 8.280 nan 0.000 0.537 48 H N 0.250 119.412 119.070 0.153 0.000 2.947 48 H HA 0.255 4.813 4.556 0.004 0.000 0.354 48 H C -1.281 174.106 175.328 0.098 0.000 1.085 48 H CA -0.457 55.655 56.048 0.105 0.000 1.253 48 H CB 1.410 31.223 29.762 0.084 0.000 1.757 48 H HN 0.585 nan 8.280 nan 0.000 0.523 49 E N 5.172 125.089 120.200 -0.471 0.000 2.216 49 E HA 0.238 4.590 4.350 0.004 0.000 0.260 49 E C -1.001 175.329 176.600 -0.451 0.000 0.880 49 E CA -0.762 55.435 56.400 -0.339 0.000 0.765 49 E CB 2.318 31.936 29.700 -0.135 0.000 1.174 49 E HN 0.421 nan 8.360 nan 0.000 0.417 50 L N 3.325 124.352 121.223 -0.327 0.000 2.313 50 L HA 0.287 4.629 4.340 0.004 0.000 0.273 50 L C -0.243 176.596 176.870 -0.051 0.000 1.028 50 L CA -0.216 54.535 54.840 -0.148 0.000 0.871 50 L CB 0.986 43.043 42.059 -0.004 0.000 1.242 50 L HN 0.535 nan 8.230 nan 0.000 0.434 51 E N 3.831 124.005 120.200 -0.043 0.000 2.152 51 E HA 0.378 4.730 4.350 0.004 0.000 0.285 51 E C -0.974 175.629 176.600 0.005 0.000 1.043 51 E CA -0.377 56.012 56.400 -0.019 0.000 0.839 51 E CB 1.340 31.025 29.700 -0.024 0.000 1.069 51 E HN 0.440 nan 8.360 nan 0.000 0.399 52 V N 0.506 120.430 119.914 0.017 0.000 2.960 52 V HA 0.726 4.848 4.120 0.004 0.000 0.315 52 V C 0.019 176.129 176.094 0.026 0.000 1.087 52 V CA -0.914 61.404 62.300 0.030 0.000 0.982 52 V CB 1.650 33.502 31.823 0.049 0.000 1.039 52 V HN 0.620 nan 8.190 nan 0.000 0.437 53 A N 1.636 124.473 122.820 0.028 0.000 3.202 53 A HA 0.875 5.198 4.320 0.004 0.000 0.258 53 A C 0.449 178.051 177.584 0.030 0.000 1.572 53 A CA 0.314 52.366 52.037 0.025 0.000 1.241 53 A CB -1.223 17.791 19.000 0.024 0.000 1.127 53 A HN 1.980 nan 8.150 nan 0.000 0.648 54 A N 0.221 123.061 122.820 0.033 0.000 2.572 54 A HA 0.728 5.051 4.320 0.004 0.000 0.295 54 A C 0.208 177.815 177.584 0.038 0.000 1.072 54 A CA 0.000 52.060 52.037 0.038 0.000 0.691 54 A CB 0.579 19.606 19.000 0.046 0.000 1.291 54 A HN 1.302 nan 8.150 nan 0.000 0.404 55 S N 0.881 116.604 115.700 0.037 0.000 2.572 55 S HA 0.421 4.893 4.470 0.004 0.000 0.279 55 S C 1.301 175.933 174.600 0.054 0.000 1.341 55 S CA 0.138 58.359 58.200 0.035 0.000 1.043 55 S CB 1.172 64.390 63.200 0.031 0.000 0.887 55 S HN 2.016 nan 8.310 nan 0.000 0.516 56 A N 1.977 124.821 122.820 0.041 0.000 1.978 56 A HA -0.113 4.209 4.320 0.004 0.000 0.220 56 A C 1.854 179.513 177.584 0.125 0.000 1.170 56 A CA 1.651 53.723 52.037 0.058 0.000 0.636 56 A CB -0.903 18.092 19.000 -0.009 0.000 0.810 56 A HN 0.923 nan 8.150 nan 0.000 0.448 57 D N 0.209 120.670 120.400 0.102 0.000 2.117 57 D HA -0.135 4.507 4.640 0.004 0.000 0.197 57 D C 1.202 177.601 176.300 0.165 0.000 0.987 57 D CA 1.510 55.597 54.000 0.145 0.000 0.829 57 D CB -0.321 40.531 40.800 0.088 0.000 0.961 57 D HN 0.393 nan 8.370 nan 0.000 0.460 58 D N 0.359 120.826 120.400 0.111 0.000 2.117 58 D HA -0.076 4.566 4.640 0.004 0.000 0.198 58 D C 2.218 178.586 176.300 0.112 0.000 0.982 58 D CA 0.236 54.286 54.000 0.082 0.000 0.828 58 D CB -0.082 40.747 40.800 0.049 0.000 0.967 58 D HN 0.165 nan 8.370 nan 0.000 0.464 59 I N 0.215 120.884 120.570 0.165 0.000 2.252 59 I HA -0.209 3.963 4.170 0.004 0.000 0.245 59 I C 2.384 178.716 176.117 0.357 0.000 1.102 59 I CA 0.794 62.239 61.300 0.242 0.000 1.385 59 I CB -1.064 37.089 38.000 0.256 0.000 1.064 59 I HN 0.299 nan 8.210 nan 0.000 0.414 60 W N 1.869 123.259 121.300 0.149 0.000 2.358 60 W HA -0.273 4.389 4.660 0.003 0.000 0.303 60 W C 2.596 179.212 176.519 0.162 0.000 1.208 60 W CA 1.989 59.428 57.345 0.156 0.000 1.274 60 W CB -0.197 29.309 29.460 0.077 0.000 1.138 60 W HN 0.193 nan 8.180 nan 0.000 0.515 61 T N 0.212 114.800 114.554 0.056 0.000 2.833 61 T HA -0.184 4.168 4.350 0.004 0.000 0.269 61 T C 1.747 176.385 174.700 -0.104 0.000 1.054 61 T CA 2.002 64.059 62.100 -0.072 0.000 1.135 61 T CB -0.468 68.394 68.868 -0.009 0.000 0.869 61 T HN -0.037 nan 8.240 nan 0.000 0.466 62 V N -0.198 119.684 119.914 -0.053 0.000 2.323 62 V HA -0.025 4.098 4.120 0.004 0.000 0.244 62 V C 2.184 178.252 176.094 -0.043 0.000 1.041 62 V CA 1.655 63.944 62.300 -0.019 0.000 1.025 62 V CB -0.840 30.954 31.823 -0.049 0.000 0.656 62 V HN 0.528 nan 8.190 nan 0.000 0.451 63 Y N 1.425 121.618 120.300 -0.177 0.000 2.207 63 Y HA -0.234 4.318 4.550 0.003 0.000 0.287 63 Y C 2.717 178.299 175.900 -0.529 0.000 1.156 63 Y CA 1.864 59.784 58.100 -0.300 0.000 1.182 63 Y CB -0.160 38.131 38.460 -0.282 0.000 0.979 63 Y HN 0.428 nan 8.280 nan 0.000 0.521 64 S N -2.062 113.244 115.700 -0.655 0.000 2.575 64 S HA -0.064 4.408 4.470 0.004 0.000 0.215 64 S C 0.114 174.606 174.600 -0.180 0.000 0.966 64 S CA -0.514 57.307 58.200 -0.632 0.000 0.911 64 S CB -0.573 62.017 63.200 -1.017 0.000 0.780 64 S HN 0.370 nan 8.310 nan 0.000 0.514 65 W N 4.559 125.698 121.300 -0.268 0.000 2.529 65 W HA 0.404 5.066 4.660 0.005 0.000 0.319 65 W C -2.503 173.973 176.519 -0.073 0.000 1.362 65 W CA -2.603 54.658 57.345 -0.141 0.000 1.348 65 W CB 0.613 29.998 29.460 -0.124 0.000 1.403 65 W HN 0.094 nan 8.180 nan 0.000 0.519 66 P HA -0.078 nan 4.420 nan 0.000 0.225 66 P C 1.556 178.550 177.300 -0.511 0.000 1.148 66 P CA 1.812 64.780 63.100 -0.220 0.000 0.779 66 P CB 0.108 31.768 31.700 -0.066 0.000 0.780 67 G N -0.581 107.490 108.800 -1.215 0.000 2.848 67 G HA2 -0.133 3.829 3.960 0.004 0.000 0.208 67 G HA3 -0.133 3.829 3.960 0.004 0.000 0.208 67 G C 1.258 175.324 174.900 -1.389 0.000 1.152 67 G CA -0.053 44.246 45.100 -1.335 0.000 0.789 67 G HN 0.213 nan 8.290 nan 0.000 0.531 68 L N 1.208 121.708 121.223 -1.205 0.000 2.093 68 L HA 0.200 4.542 4.340 0.004 0.000 0.208 68 L C 2.938 179.665 176.870 -0.238 0.000 1.085 68 L CA 1.839 56.357 54.840 -0.535 0.000 0.755 68 L CB -0.555 41.401 42.059 -0.171 0.000 0.904 68 L HN 0.194 nan 8.230 nan 0.000 0.435 69 A N 0.666 123.362 122.820 -0.206 0.000 1.859 69 A HA -0.278 4.045 4.320 0.004 0.000 0.217 69 A C 2.195 179.643 177.584 -0.226 0.000 1.198 69 A CA 2.400 54.353 52.037 -0.140 0.000 0.629 69 A CB -0.782 18.142 19.000 -0.127 0.000 0.830 69 A HN 0.622 nan 8.150 nan 0.000 0.446 70 K N -0.880 119.344 120.400 -0.293 0.000 2.504 70 K HA -0.112 4.211 4.320 0.004 0.000 0.195 70 K C 0.463 176.791 176.600 -0.453 0.000 1.036 70 K CA 1.552 57.617 56.287 -0.370 0.000 0.984 70 K CB -0.367 31.896 32.500 -0.394 0.000 0.788 70 K HN 0.674 nan 8.250 nan 0.000 0.488 71 H N 0.376 119.338 119.070 -0.179 0.000 2.505 71 H HA 0.267 4.825 4.556 0.004 0.000 0.289 71 H C 1.343 176.655 175.328 -0.025 0.000 1.052 71 H CA -0.271 55.733 56.048 -0.073 0.000 1.156 71 H CB 0.316 30.076 29.762 -0.003 0.000 1.507 71 H HN 0.015 nan 8.280 nan 0.000 0.548 72 L N 0.687 121.913 121.223 0.005 0.000 2.109 72 L HA -0.031 4.312 4.340 0.004 0.000 0.207 72 L C -0.594 176.397 176.870 0.202 0.000 1.086 72 L CA 0.788 55.680 54.840 0.087 0.000 0.760 72 L CB -0.867 41.194 42.059 0.004 0.000 0.910 72 L HN 0.260 nan 8.230 nan 0.000 0.437 73 P HA -0.159 nan 4.420 nan 0.000 0.215 73 P C 0.849 178.230 177.300 0.135 0.000 1.153 73 P CA 1.344 64.546 63.100 0.171 0.000 0.853 73 P CB 0.000 31.722 31.700 0.036 0.000 0.788 74 D N -0.712 119.756 120.400 0.113 0.000 2.084 74 D HA -0.138 4.505 4.640 0.004 0.000 0.194 74 D C 1.975 178.343 176.300 0.112 0.000 0.990 74 D CA 0.999 55.070 54.000 0.119 0.000 0.826 74 D CB -1.035 39.867 40.800 0.170 0.000 0.971 74 D HN 0.047 nan 8.370 nan 0.000 0.453 75 L N -0.085 121.217 121.223 0.130 0.000 2.042 75 L HA -0.076 4.267 4.340 0.004 0.000 0.210 75 L C 0.880 177.807 176.870 0.096 0.000 1.076 75 L CA 1.474 56.378 54.840 0.106 0.000 0.749 75 L CB -0.038 42.087 42.059 0.110 0.000 0.893 75 L HN -0.031 nan 8.230 nan 0.000 0.432 76 L N 0.330 121.629 121.223 0.127 0.000 2.556 76 L HA 0.364 4.706 4.340 0.004 0.000 0.243 76 L C -2.272 174.632 176.870 0.057 0.000 1.331 76 L CA -1.783 53.106 54.840 0.082 0.000 0.927 76 L CB 0.470 42.575 42.059 0.077 0.000 1.219 76 L HN -0.059 nan 8.230 nan 0.000 0.490 77 P HA 0.102 nan 4.420 nan 0.000 0.266 77 P C 1.082 178.387 177.300 0.008 0.000 1.195 77 P CA 0.570 63.695 63.100 0.042 0.000 0.768 77 P CB 0.912 32.633 31.700 0.035 0.000 0.838 78 G N 2.134 110.941 108.800 0.012 0.000 2.166 78 G HA2 -0.318 3.645 3.960 0.004 0.000 0.260 78 G HA3 -0.318 3.645 3.960 0.004 0.000 0.260 78 G C 1.043 175.910 174.900 -0.055 0.000 0.986 78 G CA 0.486 45.581 45.100 -0.008 0.000 0.683 78 G HN 0.692 nan 8.290 nan 0.000 0.527 79 A N -0.854 121.871 122.820 -0.159 0.000 1.903 79 A HA 0.618 4.940 4.320 0.004 0.000 0.213 79 A C 0.780 178.113 177.584 -0.418 0.000 1.185 79 A CA 0.967 52.806 52.037 -0.329 0.000 0.628 79 A CB 0.022 18.641 19.000 -0.636 0.000 0.830 79 A HN 0.602 nan 8.150 nan 0.000 0.446 80 F N -0.294 119.596 119.950 -0.099 0.000 2.421 80 F HA 0.405 4.936 4.527 0.006 0.000 0.337 80 F C 1.240 176.927 175.800 -0.187 0.000 1.105 80 F CA -0.682 57.145 58.000 -0.289 0.000 1.049 80 F CB 1.282 40.080 39.000 -0.337 0.000 1.139 80 F HN 0.272 nan 8.300 nan 0.000 0.479 81 E N 1.614 121.789 120.200 -0.042 0.000 2.250 81 E HA 0.019 4.371 4.350 0.004 0.000 0.192 81 E C -0.111 176.452 176.600 -0.062 0.000 0.986 81 E CA 0.617 56.999 56.400 -0.030 0.000 0.849 81 E CB 0.459 30.148 29.700 -0.017 0.000 0.797 81 E HN 0.598 nan 8.360 nan 0.000 0.482 82 K N 0.338 120.665 120.400 -0.122 0.000 2.570 82 K HA 0.302 4.625 4.320 0.004 0.000 0.256 82 K C -2.045 174.383 176.600 -0.287 0.000 0.939 82 K CA -0.471 55.712 56.287 -0.173 0.000 0.833 82 K CB 1.518 33.921 32.500 -0.162 0.000 1.318 82 K HN -0.002 nan 8.250 nan 0.000 0.433 83 L N 3.835 124.857 121.223 -0.334 0.000 2.406 83 L HA 0.441 4.784 4.340 0.004 0.000 0.270 83 L C -1.182 175.474 176.870 -0.358 0.000 0.982 83 L CA -0.440 54.110 54.840 -0.484 0.000 0.843 83 L CB 1.666 43.298 42.059 -0.712 0.000 1.225 83 L HN 0.814 nan 8.230 nan 0.000 0.412 84 E N 5.407 125.412 120.200 -0.324 0.000 2.166 84 E HA 0.428 4.780 4.350 0.004 0.000 0.275 84 E C -1.265 175.172 176.600 -0.271 0.000 0.941 84 E CA -0.691 55.555 56.400 -0.257 0.000 0.784 84 E CB 2.116 31.692 29.700 -0.207 0.000 1.115 84 E HN 0.636 nan 8.360 nan 0.000 0.399 85 I N 4.160 124.581 120.570 -0.247 0.000 2.406 85 I HA 0.450 4.622 4.170 0.004 0.000 0.290 85 I C -1.513 174.483 176.117 -0.201 0.000 0.999 85 I CA -0.796 60.353 61.300 -0.250 0.000 1.124 85 I CB 1.048 38.887 38.000 -0.268 0.000 1.289 85 I HN 0.496 nan 8.210 nan 0.000 0.441 86 I N 7.954 128.406 120.570 -0.197 0.000 2.355 86 I HA 0.818 4.991 4.170 0.004 0.000 0.288 86 I C 0.578 176.609 176.117 -0.144 0.000 0.999 86 I CA -0.143 61.066 61.300 -0.150 0.000 1.163 86 I CB 1.073 38.995 38.000 -0.130 0.000 1.316 86 I HN 0.995 nan 8.210 nan 0.000 0.454 87 G N 4.754 113.487 108.800 -0.113 0.000 2.592 87 G HA2 -0.184 3.778 3.960 0.004 0.000 0.684 87 G HA3 -0.184 3.778 3.960 0.004 0.000 0.684 87 G C -0.002 174.846 174.900 -0.087 0.000 1.291 87 G CA -0.114 44.933 45.100 -0.089 0.000 0.891 87 G HN 0.745 nan 8.290 nan 0.000 0.544 88 D N -0.928 119.440 120.400 -0.053 0.000 2.269 88 D HA 0.344 4.986 4.640 0.004 0.000 0.208 88 D C 1.920 178.193 176.300 -0.045 0.000 0.963 88 D CA 1.959 55.933 54.000 -0.043 0.000 0.864 88 D CB -0.103 40.688 40.800 -0.015 0.000 0.936 88 D HN 2.218 nan 8.370 nan 0.000 0.505 89 G N -1.063 107.724 108.800 -0.022 0.000 2.253 89 G HA2 -0.123 3.840 3.960 0.004 0.000 0.209 89 G HA3 -0.123 3.840 3.960 0.004 0.000 0.209 89 G C 0.716 175.737 174.900 0.202 0.000 0.997 89 G CA 0.043 45.172 45.100 0.049 0.000 0.640 89 G HN 0.770 nan 8.290 nan 0.000 0.496 90 G N -0.004 108.876 108.800 0.134 0.000 2.516 90 G HA2 0.624 4.587 3.960 0.004 0.000 0.276 90 G HA3 0.624 4.587 3.960 0.004 0.000 0.276 90 G C 0.908 175.956 174.900 0.246 0.000 1.390 90 G CA 0.684 45.876 45.100 0.154 0.000 1.050 90 G HN 1.558 nan 8.290 nan 0.000 0.519 91 V N -1.792 118.232 119.914 0.184 0.000 2.928 91 V HA 0.424 4.546 4.120 0.004 0.000 0.307 91 V C 1.615 177.797 176.094 0.147 0.000 1.105 91 V CA 0.690 63.107 62.300 0.194 0.000 1.223 91 V CB 0.168 32.069 31.823 0.131 0.000 0.930 91 V HN 2.360 nan 8.190 nan 0.000 0.499 92 G N 2.231 111.112 108.800 0.135 0.000 2.299 92 G HA2 -0.250 3.712 3.960 0.004 0.000 0.237 92 G HA3 -0.250 3.712 3.960 0.004 0.000 0.237 92 G C 0.415 175.307 174.900 -0.013 0.000 1.027 92 G CA 0.153 45.287 45.100 0.056 0.000 0.619 92 G HN 1.233 nan 8.290 nan 0.000 0.513 93 T N 1.667 116.194 114.554 -0.045 0.000 2.946 93 T HA 0.433 4.786 4.350 0.004 0.000 0.311 93 T C 0.541 175.014 174.700 -0.379 0.000 1.063 93 T CA 0.704 62.657 62.100 -0.246 0.000 1.139 93 T CB 0.975 69.617 68.868 -0.376 0.000 0.994 93 T HN 0.395 nan 8.240 nan 0.000 0.547 94 I N 3.181 123.561 120.570 -0.318 0.000 2.474 94 I HA 0.356 4.528 4.170 0.004 0.000 0.294 94 I C -0.953 174.971 176.117 -0.321 0.000 1.005 94 I CA -0.944 60.189 61.300 -0.278 0.000 1.113 94 I CB 1.646 39.551 38.000 -0.158 0.000 1.289 94 I HN 0.265 nan 8.210 nan 0.000 0.436 95 L N 5.913 126.954 121.223 -0.303 0.000 2.325 95 L HA 0.469 4.812 4.340 0.004 0.000 0.281 95 L C -0.157 176.580 176.870 -0.221 0.000 1.004 95 L CA -0.116 54.553 54.840 -0.285 0.000 0.823 95 L CB 1.066 42.958 42.059 -0.279 0.000 1.236 95 L HN 0.485 nan 8.230 nan 0.000 0.415 99 F N 1.440 121.195 119.950 -0.326 0.000 2.497 99 F HA 0.684 5.213 4.527 0.004 0.000 0.331 99 F C 0.990 176.786 175.800 -0.007 0.000 1.060 99 F CA -1.142 56.770 58.000 -0.148 0.000 0.989 99 F CB 0.971 39.874 39.000 -0.162 0.000 1.245 99 F HN 0.515 nan 8.300 nan 0.000 0.486 100 V N 0.136 120.170 119.914 0.200 0.000 2.999 100 V HA 0.247 4.369 4.120 0.004 0.000 0.307 100 V C -2.497 173.707 176.094 0.184 0.000 1.084 100 V CA -1.710 60.679 62.300 0.148 0.000 1.155 100 V CB -0.289 31.586 31.823 0.086 0.000 0.975 100 V HN 0.506 nan 8.190 nan 0.000 0.490 101 P HA 0.297 nan 4.420 nan 0.000 0.266 101 P C 1.040 178.386 177.300 0.077 0.000 1.193 101 P CA 1.721 64.872 63.100 0.084 0.000 0.770 101 P CB 0.591 32.313 31.700 0.037 0.000 0.836 102 G N 1.314 110.155 108.800 0.067 0.000 2.420 102 G HA2 -0.263 3.700 3.960 0.004 0.000 0.221 102 G HA3 -0.263 3.700 3.960 0.004 0.000 0.221 102 G C 0.317 175.274 174.900 0.095 0.000 1.117 102 G CA 0.099 45.237 45.100 0.063 0.000 0.657 102 G HN 0.631 nan 8.290 nan 0.000 0.512 103 E N -0.130 120.137 120.200 0.113 0.000 2.383 103 E HA 0.574 4.927 4.350 0.004 0.000 0.264 103 E C -1.015 175.678 176.600 0.156 0.000 1.050 103 E CA -0.624 55.833 56.400 0.095 0.000 0.896 103 E CB 0.271 30.005 29.700 0.056 0.000 0.982 103 E HN 0.416 nan 8.360 nan 0.000 0.424 104 F N 5.391 125.304 119.950 -0.062 0.000 2.902 104 F HA 0.416 4.946 4.527 0.005 0.000 0.368 104 F C -2.538 173.163 175.800 -0.166 0.000 1.202 104 F CA -1.723 56.231 58.000 -0.077 0.000 1.109 104 F CB 1.354 40.339 39.000 -0.026 0.000 1.418 104 F HN 0.315 nan 8.300 nan 0.000 0.527 105 P HA 0.347 nan 4.420 nan 0.000 0.305 105 P C -0.300 176.596 177.300 -0.674 0.000 1.378 105 P CA -0.352 61.824 63.100 -1.541 0.000 0.926 105 P CB 1.599 32.667 31.700 -1.052 0.000 1.051 106 H N 1.755 120.526 119.070 -0.498 0.000 2.363 106 H HA 0.096 4.654 4.556 0.005 0.000 0.301 106 H C -0.003 175.360 175.328 0.059 0.000 1.074 106 H CA 1.438 57.455 56.048 -0.052 0.000 1.354 106 H CB 0.626 30.415 29.762 0.046 0.000 1.397 106 H HN 0.525 nan 8.280 nan 0.000 0.516 107 E N -0.860 119.216 120.200 -0.207 0.000 2.335 107 E HA 0.307 4.660 4.350 0.004 0.000 0.280 107 E C -1.772 174.752 176.600 -0.126 0.000 0.918 107 E CA -0.984 55.256 56.400 -0.267 0.000 0.765 107 E CB 1.309 30.833 29.700 -0.294 0.000 1.218 107 E HN 0.329 nan 8.360 nan 0.000 0.425 108 Y N 0.572 120.802 120.300 -0.117 0.000 2.609 108 Y HA 0.579 5.131 4.550 0.003 0.000 0.336 108 Y C -1.107 174.729 175.900 -0.106 0.000 1.129 108 Y CA -1.263 56.756 58.100 -0.136 0.000 1.040 108 Y CB 1.118 39.457 38.460 -0.203 0.000 1.310 108 Y HN 0.214 nan 8.280 nan 0.000 0.460 109 K N 1.297 121.773 120.400 0.127 0.000 2.095 109 K HA 0.485 4.807 4.320 0.004 0.000 0.252 109 K C -1.153 175.539 176.600 0.155 0.000 0.977 109 K CA -0.862 55.458 56.287 0.056 0.000 0.900 109 K CB 1.891 34.385 32.500 -0.011 0.000 1.060 109 K HN 0.807 nan 8.250 nan 0.000 0.449 110 E N 1.212 121.457 120.200 0.075 0.000 2.356 110 E HA 0.264 4.617 4.350 0.004 0.000 0.275 110 E C -1.776 174.819 176.600 -0.009 0.000 0.904 110 E CA -0.715 55.743 56.400 0.097 0.000 0.757 110 E CB 2.152 31.966 29.700 0.190 0.000 1.232 110 E HN 0.295 nan 8.360 nan 0.000 0.442 111 K N 3.458 123.884 120.400 0.043 0.000 2.427 111 K HA 0.343 4.665 4.320 0.004 0.000 0.252 111 K C -1.328 175.404 176.600 0.219 0.000 0.931 111 K CA -0.572 55.727 56.287 0.021 0.000 0.793 111 K CB 0.980 33.496 32.500 0.025 0.000 1.211 111 K HN 0.449 nan 8.250 nan 0.000 0.426 112 F N 5.484 125.451 119.950 0.028 0.000 2.468 112 F HA 0.085 4.613 4.527 0.002 0.000 0.356 112 F C 1.187 177.013 175.800 0.042 0.000 1.167 112 F CA -0.776 57.248 58.000 0.039 0.000 1.135 112 F CB 0.394 39.411 39.000 0.028 0.000 1.197 112 F HN 0.509 nan 8.300 nan 0.000 0.569 113 I N 3.070 123.775 120.570 0.226 0.000 2.480 113 I HA -0.000 4.172 4.170 0.004 0.000 0.251 113 I C 0.287 176.474 176.117 0.116 0.000 1.124 113 I CA 0.950 62.334 61.300 0.139 0.000 1.444 113 I CB 0.117 38.180 38.000 0.106 0.000 1.098 113 I HN 0.386 nan 8.210 nan 0.000 0.428 114 L N 0.448 121.736 121.223 0.108 0.000 2.505 114 L HA 0.441 4.784 4.340 0.004 0.000 0.266 114 L C -1.692 175.242 176.870 0.108 0.000 0.954 114 L CA -0.504 54.393 54.840 0.095 0.000 0.852 114 L CB 2.178 44.280 42.059 0.071 0.000 1.282 114 L HN -0.426 nan 8.230 nan 0.000 0.403 115 V N 2.807 122.804 119.914 0.137 0.000 2.380 115 V HA 0.240 4.363 4.120 0.004 0.000 0.272 115 V C -0.696 175.573 176.094 0.291 0.000 1.011 115 V CA -0.551 61.879 62.300 0.216 0.000 0.826 115 V CB 1.351 33.242 31.823 0.114 0.000 1.040 115 V HN 0.626 nan 8.190 nan 0.000 0.441 116 D N 3.522 124.113 120.400 0.318 0.000 2.485 116 D HA 0.229 4.872 4.640 0.004 0.000 0.221 116 D C 1.081 177.468 176.300 0.145 0.000 1.112 116 D CA -0.206 53.912 54.000 0.196 0.000 0.911 116 D CB 0.764 41.623 40.800 0.099 0.000 1.019 116 D HN 0.294 nan 8.370 nan 0.000 0.516 117 N N 2.678 121.535 118.700 0.262 0.000 2.061 117 N HA -0.210 4.533 4.740 0.004 0.000 0.193 117 N C 1.367 176.797 175.510 -0.133 0.000 1.030 117 N CA 0.817 53.989 53.050 0.203 0.000 0.856 117 N CB -0.034 38.636 38.487 0.304 0.000 1.023 117 N HN 0.646 nan 8.380 nan 0.000 0.424 118 E N 0.226 120.388 120.200 -0.063 0.000 2.085 118 E HA -0.190 4.162 4.350 0.004 0.000 0.194 118 E C 0.930 177.345 176.600 -0.309 0.000 0.994 118 E CA 1.096 57.397 56.400 -0.166 0.000 0.801 118 E CB -0.011 29.606 29.700 -0.139 0.000 0.743 118 E HN 0.548 nan 8.360 nan 0.000 0.453 119 H N -0.530 118.419 119.070 -0.201 0.000 2.551 119 H HA 0.205 4.763 4.556 0.003 0.000 0.271 119 H C 0.118 175.278 175.328 -0.279 0.000 0.984 119 H CA 0.101 56.050 56.048 -0.165 0.000 1.164 119 H CB 0.383 30.071 29.762 -0.122 0.000 1.437 119 H HN 0.100 nan 8.280 nan 0.000 0.550 120 R N 0.329 120.431 120.500 -0.662 0.000 3.251 120 R HA -0.186 4.156 4.340 0.004 0.000 0.249 120 R C -1.083 174.724 176.300 -0.821 0.000 0.949 120 R CA 0.055 55.270 56.100 -1.476 0.000 0.645 120 R CB -1.480 28.247 30.300 -0.954 0.000 1.065 120 R HN 0.043 nan 8.270 nan 0.000 0.452 121 L N 0.386 121.296 121.223 -0.523 0.000 2.385 121 L HA 0.505 4.847 4.340 0.004 0.000 0.273 121 L C -0.611 176.384 176.870 0.207 0.000 0.990 121 L CA -0.303 54.519 54.840 -0.030 0.000 0.821 121 L CB 1.718 43.721 42.059 -0.093 0.000 1.279 121 L HN 0.128 nan 8.230 nan 0.000 0.412 122 K N 4.161 124.704 120.400 0.238 0.000 2.482 122 K HA 0.566 4.888 4.320 0.004 0.000 0.251 122 K C -1.406 175.249 176.600 0.093 0.000 0.936 122 K CA -0.708 55.702 56.287 0.205 0.000 0.791 122 K CB 1.488 34.113 32.500 0.208 0.000 1.213 122 K HN 0.558 nan 8.250 nan 0.000 0.428 123 K N 2.862 123.305 120.400 0.070 0.000 2.345 123 K HA 0.381 4.704 4.320 0.004 0.000 0.255 123 K C -1.054 175.603 176.600 0.096 0.000 0.934 123 K CA -0.974 55.352 56.287 0.066 0.000 0.801 123 K CB 2.155 34.688 32.500 0.054 0.000 1.137 123 K HN 0.434 nan 8.250 nan 0.000 0.424 124 V N 0.211 120.195 119.914 0.118 0.000 2.588 124 V HA 0.487 4.610 4.120 0.004 0.000 0.304 124 V C -0.733 175.446 176.094 0.143 0.000 1.042 124 V CA -0.665 61.755 62.300 0.201 0.000 0.877 124 V CB 1.758 33.768 31.823 0.313 0.000 0.996 124 V HN 0.894 nan 8.190 nan 0.000 0.425 128 E N 1.495 121.693 120.200 -0.004 0.000 2.478 128 E HA 0.481 4.833 4.350 0.004 0.000 0.293 128 E C -0.060 176.544 176.600 0.007 0.000 1.011 128 E CA 0.088 56.488 56.400 0.001 0.000 0.834 128 E CB 1.925 31.626 29.700 0.002 0.000 1.226 128 E HN 0.663 nan 8.360 nan 0.000 0.419 129 G N 1.956 110.752 108.800 -0.006 0.000 2.642 129 G HA2 0.130 4.092 3.960 0.004 0.000 0.231 129 G HA3 0.130 4.092 3.960 0.004 0.000 0.231 129 G C 0.682 175.538 174.900 -0.074 0.000 1.338 129 G CA 0.196 45.290 45.100 -0.010 0.000 0.883 129 G HN 1.644 nan 8.290 nan 0.000 0.570 130 G N -1.411 107.313 108.800 -0.127 0.000 2.596 130 G HA2 -0.161 3.802 3.960 0.004 0.000 0.295 130 G HA3 -0.161 3.802 3.960 0.004 0.000 0.295 130 G C 0.895 175.563 174.900 -0.387 0.000 1.240 130 G CA 1.605 46.449 45.100 -0.427 0.000 0.985 130 G HN 1.928 nan 8.290 nan 0.000 0.555 131 Y N 0.792 120.933 120.300 -0.265 0.000 2.497 131 Y HA 0.174 4.726 4.550 0.004 0.000 0.292 131 Y C 2.840 178.680 175.900 -0.101 0.000 1.137 131 Y CA 1.068 59.084 58.100 -0.140 0.000 1.285 131 Y CB -0.393 37.930 38.460 -0.228 0.000 0.991 131 Y HN 0.310 nan 8.280 nan 0.000 0.556 132 L N -0.109 121.102 121.223 -0.020 0.000 2.450 132 L HA -0.188 4.154 4.340 0.004 0.000 0.224 132 L C 0.754 177.618 176.870 -0.009 0.000 1.149 132 L CA 1.109 55.946 54.840 -0.005 0.000 0.816 132 L CB -0.224 41.821 42.059 -0.022 0.000 0.932 132 L HN 0.214 nan 8.230 nan 0.000 0.449 133 D N -0.710 119.692 120.400 0.003 0.000 2.363 133 D HA 0.119 4.761 4.640 0.004 0.000 0.214 133 D C 0.643 176.939 176.300 -0.007 0.000 1.093 133 D CA 0.250 54.255 54.000 0.008 0.000 0.837 133 D CB 0.941 41.769 40.800 0.046 0.000 0.948 133 D HN 0.076 nan 8.370 nan 0.000 0.507 134 L N -0.578 120.629 121.223 -0.027 0.000 3.291 134 L HA 0.402 4.744 4.340 0.004 0.000 0.307 134 L C 1.179 177.824 176.870 -0.375 0.000 1.303 134 L CA 0.021 54.824 54.840 -0.062 0.000 0.949 134 L CB 0.363 42.533 42.059 0.186 0.000 1.375 134 L HN 0.128 nan 8.230 nan 0.000 0.596 135 G N -0.933 107.510 108.800 -0.595 0.000 2.213 135 G HA2 -0.219 3.743 3.960 0.004 0.000 0.236 135 G HA3 -0.219 3.743 3.960 0.004 0.000 0.236 135 G C 0.215 175.018 174.900 -0.162 0.000 0.991 135 G CA 0.064 44.743 45.100 -0.703 0.000 0.629 135 G HN 0.162 nan 8.290 nan 0.000 0.517 136 V N 2.118 122.017 119.914 -0.025 0.000 2.583 136 V HA 0.524 4.646 4.120 0.004 0.000 0.287 136 V C 1.608 177.773 176.094 0.119 0.000 1.051 136 V CA 1.063 63.437 62.300 0.124 0.000 1.010 136 V CB 1.381 33.306 31.823 0.170 0.000 0.988 136 V HN 0.731 nan 8.190 nan 0.000 0.478 137 T N 0.525 115.194 114.554 0.192 0.000 3.010 137 T HA 0.246 4.598 4.350 0.004 0.000 0.257 137 T C -0.239 174.619 174.700 0.263 0.000 1.020 137 T CA 0.024 62.237 62.100 0.188 0.000 0.938 137 T CB -0.020 68.960 68.868 0.188 0.000 1.049 137 T HN 0.619 nan 8.240 nan 0.000 0.522 138 Y N 0.061 120.413 120.300 0.087 0.000 2.409 138 Y HA 0.559 5.111 4.550 0.004 0.000 0.321 138 Y C -2.192 173.718 175.900 0.016 0.000 1.209 138 Y CA -1.998 56.096 58.100 -0.010 0.000 1.086 138 Y CB 0.923 39.278 38.460 -0.175 0.000 1.320 138 Y HN 0.183 nan 8.280 nan 0.000 0.440 142 T N 1.545 116.104 114.554 0.008 0.000 2.824 142 T HA 0.698 5.050 4.350 0.004 0.000 0.282 142 T C -0.022 174.706 174.700 0.047 0.000 0.993 142 T CA -0.434 61.681 62.100 0.025 0.000 0.967 142 T CB 1.030 69.900 68.868 0.004 0.000 0.960 142 T HN 0.153 nan 8.240 nan 0.000 0.441 143 I N 2.742 123.344 120.570 0.053 0.000 2.382 143 I HA 0.307 4.480 4.170 0.004 0.000 0.286 143 I C -0.016 176.147 176.117 0.076 0.000 1.002 143 I CA -0.511 60.802 61.300 0.021 0.000 1.135 143 I CB 1.249 39.187 38.000 -0.103 0.000 1.288 143 I HN 0.653 nan 8.210 nan 0.000 0.448 144 H N 6.060 125.097 119.070 -0.055 0.000 2.646 144 H HA 0.549 5.107 4.556 0.004 0.000 0.328 144 H C -1.397 173.886 175.328 -0.075 0.000 0.998 144 H CA -0.827 55.179 56.048 -0.069 0.000 1.225 144 H CB 1.565 31.300 29.762 -0.045 0.000 1.457 144 H HN 0.338 nan 8.280 nan 0.000 0.505 145 V N 7.068 126.861 119.914 -0.202 0.000 2.334 145 V HA 0.090 4.212 4.120 0.004 0.000 0.267 145 V C 0.117 175.999 176.094 -0.353 0.000 1.040 145 V CA -0.498 61.684 62.300 -0.196 0.000 0.866 145 V CB 0.881 32.712 31.823 0.013 0.000 1.019 145 V HN 0.458 nan 8.190 nan 0.000 0.468 146 V N 7.612 127.319 119.914 -0.345 0.000 2.459 146 V HA 0.669 4.792 4.120 0.004 0.000 0.295 146 V C -2.432 173.570 176.094 -0.154 0.000 1.029 146 V CA -2.462 59.648 62.300 -0.317 0.000 0.874 146 V CB 2.356 33.956 31.823 -0.372 0.000 0.985 146 V HN 0.681 nan 8.190 nan 0.000 0.438 147 P HA 0.239 nan 4.420 nan 0.000 0.268 147 P C 0.094 177.361 177.300 -0.054 0.000 1.208 147 P CA 0.351 63.411 63.100 -0.066 0.000 0.777 147 P CB 0.652 32.317 31.700 -0.058 0.000 0.875 148 T N -0.551 113.982 114.554 -0.036 0.000 3.041 148 T HA 0.454 4.807 4.350 0.004 0.000 0.276 148 T C 0.197 174.886 174.700 -0.019 0.000 0.948 148 T CA 0.337 62.420 62.100 -0.028 0.000 0.885 148 T CB 0.310 69.163 68.868 -0.025 0.000 1.175 148 T HN 0.682 nan 8.240 nan 0.000 0.529 149 G N 0.629 109.419 108.800 -0.016 0.000 2.320 149 G HA2 0.357 4.319 3.960 0.004 0.000 0.296 149 G HA3 0.357 4.319 3.960 0.004 0.000 0.296 149 G C -0.138 174.758 174.900 -0.008 0.000 1.306 149 G CA -0.370 44.723 45.100 -0.011 0.000 0.836 149 G HN -0.118 nan 8.290 nan 0.000 0.517 150 K N -0.597 119.800 120.400 -0.005 0.000 2.063 150 K HA 0.002 4.324 4.320 0.004 0.000 0.208 150 K C 0.651 177.253 176.600 0.003 0.000 1.048 150 K CA 2.205 58.491 56.287 -0.002 0.000 0.928 150 K CB 0.118 32.617 32.500 -0.001 0.000 0.713 150 K HN 0.326 nan 8.250 nan 0.000 0.442 151 D N -0.236 120.167 120.400 0.006 0.000 2.891 151 D HA 0.148 4.791 4.640 0.004 0.000 0.332 151 D C -1.031 175.277 176.300 0.014 0.000 1.369 151 D CA 0.025 54.032 54.000 0.012 0.000 0.827 151 D CB 0.633 41.441 40.800 0.014 0.000 1.141 151 D HN 0.199 nan 8.370 nan 0.000 0.464 152 S N -0.461 115.244 115.700 0.008 0.000 2.556 152 S HA 0.787 5.259 4.470 0.004 0.000 0.271 152 S C -0.385 174.215 174.600 -0.000 0.000 1.135 152 S CA -0.759 57.446 58.200 0.008 0.000 0.858 152 S CB 2.055 65.257 63.200 0.004 0.000 1.114 152 S HN 0.273 nan 8.310 nan 0.000 0.468 153 C N 0.245 119.546 119.300 0.001 0.000 3.288 153 C HA 0.888 5.350 4.460 0.004 0.000 0.318 153 C C -0.744 174.235 174.990 -0.019 0.000 1.356 153 C CA -0.763 58.245 59.018 -0.015 0.000 1.359 153 C CB 0.542 28.276 27.740 -0.008 0.000 1.688 153 C HN 1.090 nan 8.230 nan 0.000 0.467 154 V N 0.988 120.875 119.914 -0.044 0.000 2.439 154 V HA 0.525 4.648 4.120 0.004 0.000 0.282 154 V C -0.022 176.041 176.094 -0.051 0.000 1.039 154 V CA -0.398 61.873 62.300 -0.048 0.000 0.913 154 V CB 1.007 32.794 31.823 -0.060 0.000 0.983 154 V HN 0.763 nan 8.190 nan 0.000 0.460 155 I N 4.191 124.747 120.570 -0.023 0.000 2.281 155 I HA 0.300 4.472 4.170 0.004 0.000 0.293 155 I C 0.420 176.528 176.117 -0.014 0.000 1.085 155 I CA -0.058 61.236 61.300 -0.010 0.000 1.257 155 I CB 0.383 38.425 38.000 0.071 0.000 1.430 155 I HN 0.574 nan 8.210 nan 0.000 0.489 156 K N 4.909 125.306 120.400 -0.005 0.000 2.250 156 K HA 0.335 4.657 4.320 0.004 0.000 0.280 156 K C -0.457 176.199 176.600 0.094 0.000 1.098 156 K CA -0.177 56.140 56.287 0.050 0.000 0.916 156 K CB 0.725 33.274 32.500 0.081 0.000 1.209 156 K HN 0.475 nan 8.250 nan 0.000 0.461 157 S N 1.530 117.309 115.700 0.130 0.000 2.442 157 S HA 0.384 4.856 4.470 0.004 0.000 0.297 157 S C -0.481 174.190 174.600 0.118 0.000 1.131 157 S CA -0.883 57.403 58.200 0.142 0.000 1.092 157 S CB 1.277 64.608 63.200 0.218 0.000 0.998 157 S HN 0.618 nan 8.310 nan 0.000 0.478 158 S N 1.039 116.759 115.700 0.034 0.000 2.569 158 S HA 0.778 5.251 4.470 0.004 0.000 0.280 158 S C -0.649 173.876 174.600 -0.125 0.000 1.111 158 S CA -0.852 57.286 58.200 -0.103 0.000 0.887 158 S CB 1.826 64.867 63.200 -0.265 0.000 1.095 158 S HN 0.603 nan 8.310 nan 0.000 0.476 159 T N -0.133 114.308 114.554 -0.189 0.000 2.812 159 T HA 0.518 4.870 4.350 0.004 0.000 0.282 159 T C -1.062 173.491 174.700 -0.245 0.000 0.990 159 T CA -0.433 61.516 62.100 -0.251 0.000 0.960 159 T CB 1.223 69.888 68.868 -0.339 0.000 0.948 159 T HN 0.830 nan 8.240 nan 0.000 0.438 160 E N 4.628 124.688 120.200 -0.233 0.000 2.145 160 E HA 0.508 4.861 4.350 0.004 0.000 0.270 160 E C -1.325 175.202 176.600 -0.122 0.000 0.906 160 E CA -0.916 55.396 56.400 -0.147 0.000 0.761 160 E CB 0.732 30.423 29.700 -0.015 0.000 1.116 160 E HN 0.744 nan 8.360 nan 0.000 0.408 161 Y N 1.498 121.714 120.300 -0.141 0.000 2.524 161 Y HA 0.559 5.112 4.550 0.004 0.000 0.344 161 Y C -1.104 174.916 175.900 0.200 0.000 1.012 161 Y CA -1.289 56.779 58.100 -0.053 0.000 1.068 161 Y CB 1.075 39.499 38.460 -0.060 0.000 1.249 161 Y HN 0.365 nan 8.280 nan 0.000 0.468 162 H N 2.678 121.939 119.070 0.319 0.000 2.551 162 H HA 0.565 5.123 4.556 0.004 0.000 0.321 162 H C -0.708 174.761 175.328 0.235 0.000 1.028 162 H CA -1.353 54.798 56.048 0.173 0.000 1.215 162 H CB 1.236 31.075 29.762 0.128 0.000 1.414 162 H HN 0.732 nan 8.280 nan 0.000 0.480 163 V N 0.954 121.062 119.914 0.322 0.000 2.581 163 V HA 0.405 4.527 4.120 0.004 0.000 0.303 163 V C 0.474 176.683 176.094 0.192 0.000 1.041 163 V CA -1.357 61.112 62.300 0.281 0.000 0.907 163 V CB 1.810 33.840 31.823 0.346 0.000 0.994 163 V HN 0.489 nan 8.190 nan 0.000 0.442 164 K N 4.718 125.220 120.400 0.170 0.000 2.436 164 K HA 0.166 4.489 4.320 0.004 0.000 0.282 164 K C -1.457 175.284 176.600 0.234 0.000 1.044 164 K CA -0.948 55.447 56.287 0.181 0.000 1.028 164 K CB 0.924 33.537 32.500 0.188 0.000 0.919 164 K HN 0.557 nan 8.250 nan 0.000 0.474 165 P HA -0.205 nan 4.420 nan 0.000 0.220 165 P C 0.179 177.557 177.300 0.130 0.000 1.148 165 P CA 1.335 64.513 63.100 0.130 0.000 0.803 165 P CB 0.174 31.922 31.700 0.079 0.000 0.782 166 E N -1.257 119.027 120.200 0.140 0.000 2.401 166 E HA -0.112 4.240 4.350 0.004 0.000 0.199 166 E C 1.139 177.728 176.600 -0.018 0.000 1.023 166 E CA 0.861 57.295 56.400 0.057 0.000 0.859 166 E CB -0.913 28.813 29.700 0.044 0.000 0.780 166 E HN 0.270 nan 8.360 nan 0.000 0.523 167 F N 0.283 120.270 119.950 0.061 0.000 2.704 167 F HA 0.113 4.643 4.527 0.005 0.000 0.304 167 F C 1.946 177.792 175.800 0.077 0.000 1.094 167 F CA -0.098 57.942 58.000 0.067 0.000 1.275 167 F CB 0.623 39.673 39.000 0.082 0.000 1.073 167 F HN -0.005 nan 8.300 nan 0.000 0.586 168 V N -1.411 118.639 119.914 0.226 0.000 2.407 168 V HA -0.259 3.863 4.120 0.004 0.000 0.248 168 V C 2.247 178.416 176.094 0.125 0.000 1.055 168 V CA 1.761 64.174 62.300 0.188 0.000 1.049 168 V CB -0.663 31.253 31.823 0.153 0.000 0.662 168 V HN 0.088 nan 8.190 nan 0.000 0.455 169 K N 0.703 121.147 120.400 0.073 0.000 2.063 169 K HA -0.025 4.298 4.320 0.004 0.000 0.208 169 K C 1.978 178.602 176.600 0.040 0.000 1.048 169 K CA 2.062 58.372 56.287 0.037 0.000 0.928 169 K CB -0.498 32.001 32.500 -0.002 0.000 0.713 169 K HN 0.560 nan 8.250 nan 0.000 0.442 170 I N -0.637 119.964 120.570 0.052 0.000 2.406 170 I HA -0.103 4.069 4.170 0.004 0.000 0.249 170 I C 2.109 178.287 176.117 0.102 0.000 1.122 170 I CA 1.017 62.355 61.300 0.064 0.000 1.431 170 I CB -0.954 37.095 38.000 0.081 0.000 1.087 170 I HN -0.078 nan 8.210 nan 0.000 0.424 171 V N 0.795 120.790 119.914 0.136 0.000 3.307 171 V HA -0.027 4.096 4.120 0.004 0.000 0.253 171 V C 2.409 178.488 176.094 -0.025 0.000 1.149 171 V CA 0.861 63.214 62.300 0.089 0.000 1.112 171 V CB 0.057 31.945 31.823 0.108 0.000 0.777 171 V HN 0.426 nan 8.190 nan 0.000 0.464 172 E N 1.005 121.227 120.200 0.036 0.000 2.106 172 E HA -0.160 4.193 4.350 0.004 0.000 0.192 172 E C -0.481 176.129 176.600 0.016 0.000 0.984 172 E CA 1.391 57.817 56.400 0.043 0.000 0.806 172 E CB -0.658 29.110 29.700 0.112 0.000 0.750 172 E HN 0.532 nan 8.360 nan 0.000 0.458 173 P HA -0.086 nan 4.420 nan 0.000 0.221 173 P C 1.274 178.593 177.300 0.032 0.000 1.150 173 P CA 0.959 64.077 63.100 0.029 0.000 0.800 173 P CB -0.010 31.708 31.700 0.030 0.000 0.787 174 L N -1.185 120.062 121.223 0.039 0.000 2.084 174 L HA 0.035 4.378 4.340 0.004 0.000 0.202 174 L C 1.295 178.165 176.870 0.000 0.000 1.074 174 L CA 0.503 55.409 54.840 0.110 0.000 0.757 174 L CB -0.818 41.416 42.059 0.292 0.000 0.918 174 L HN -0.183 nan 8.230 nan 0.000 0.444 175 I N 1.897 122.296 120.570 -0.286 0.000 2.577 175 I HA -0.048 4.125 4.170 0.004 0.000 0.299 175 I C 0.779 176.810 176.117 -0.143 0.000 1.157 175 I CA -0.021 61.008 61.300 -0.451 0.000 1.418 175 I CB -0.534 36.981 38.000 -0.808 0.000 1.467 175 I HN 0.334 nan 8.210 nan 0.000 0.624 176 T N 0.055 114.582 114.554 -0.046 0.000 2.893 176 T HA 0.167 4.519 4.350 0.004 0.000 0.279 176 T C 0.843 175.542 174.700 -0.002 0.000 0.991 176 T CA -0.647 61.450 62.100 -0.006 0.000 0.950 176 T CB 1.740 70.613 68.868 0.008 0.000 1.223 176 T HN 0.297 nan 8.240 nan 0.000 0.585 177 T N -0.497 114.051 114.554 -0.010 0.000 3.169 177 T HA 0.267 4.619 4.350 0.004 0.000 0.250 177 T C 1.850 176.489 174.700 -0.101 0.000 1.111 177 T CA 0.681 62.758 62.100 -0.039 0.000 1.010 177 T CB -1.242 67.614 68.868 -0.020 0.000 0.984 177 T HN 0.760 nan 8.240 nan 0.000 0.537 178 G N 2.957 111.724 108.800 -0.055 0.000 2.545 178 G HA2 -0.163 3.800 3.960 0.004 0.000 0.217 178 G HA3 -0.163 3.800 3.960 0.004 0.000 0.217 178 G C -0.304 174.578 174.900 -0.030 0.000 1.218 178 G CA 0.835 45.902 45.100 -0.054 0.000 0.787 178 G HN 0.442 nan 8.290 nan 0.000 0.571 179 P HA -0.043 nan 4.420 nan 0.000 0.217 179 P C 1.927 179.286 177.300 0.099 0.000 1.150 179 P CA 1.292 64.432 63.100 0.067 0.000 0.832 179 P CB -0.221 31.547 31.700 0.113 0.000 0.787 180 L N -2.724 118.554 121.223 0.092 0.000 2.341 180 L HA 0.326 4.668 4.340 0.004 0.000 0.214 180 L C 2.425 179.352 176.870 0.095 0.000 1.115 180 L CA 1.419 56.337 54.840 0.131 0.000 0.820 180 L CB -2.164 39.986 42.059 0.152 0.000 0.944 180 L HN -0.177 nan 8.230 nan 0.000 0.452 181 A N 0.664 123.429 122.820 -0.092 0.000 1.929 181 A HA 0.392 4.714 4.320 0.004 0.000 0.216 181 A C 1.835 179.424 177.584 0.008 0.000 1.176 181 A CA 0.811 52.702 52.037 -0.243 0.000 0.628 181 A CB -0.916 17.678 19.000 -0.676 0.000 0.816 181 A HN 0.518 nan 8.150 nan 0.000 0.444 185 D N 0.986 121.479 120.400 0.156 0.000 2.097 185 D HA 0.060 4.702 4.640 0.004 0.000 0.197 185 D C 1.950 178.295 176.300 0.075 0.000 0.984 185 D CA 2.195 56.262 54.000 0.112 0.000 0.826 185 D CB -0.043 40.816 40.800 0.099 0.000 0.973 185 D HN 0.509 nan 8.370 nan 0.000 0.460 186 A N -0.062 122.796 122.820 0.063 0.000 1.933 186 A HA -0.092 4.231 4.320 0.004 0.000 0.218 186 A C 2.354 179.950 177.584 0.020 0.000 1.175 186 A CA 1.063 53.124 52.037 0.039 0.000 0.628 186 A CB -0.733 18.292 19.000 0.042 0.000 0.814 186 A HN 0.383 nan 8.150 nan 0.000 0.444 187 I N -0.528 120.044 120.570 0.003 0.000 2.202 187 I HA -0.203 3.970 4.170 0.004 0.000 0.242 187 I C 2.720 178.848 176.117 0.017 0.000 1.091 187 I CA 1.316 62.597 61.300 -0.032 0.000 1.368 187 I CB -0.283 37.621 38.000 -0.159 0.000 1.058 187 I HN 0.221 nan 8.210 nan 0.000 0.410 188 S N 0.664 116.400 115.700 0.061 0.000 2.372 188 S HA -0.264 4.208 4.470 0.004 0.000 0.227 188 S C 1.967 176.585 174.600 0.031 0.000 1.044 188 S CA 1.534 59.771 58.200 0.063 0.000 1.050 188 S CB -0.300 62.949 63.200 0.081 0.000 0.901 188 S HN 0.347 nan 8.310 nan 0.000 0.447 189 K N 0.718 121.132 120.400 0.023 0.000 2.032 189 K HA -0.056 4.266 4.320 0.004 0.000 0.209 189 K C 2.128 178.717 176.600 -0.019 0.000 1.048 189 K CA 1.063 57.352 56.287 0.003 0.000 0.927 189 K CB -0.434 32.071 32.500 0.007 0.000 0.712 189 K HN 0.286 nan 8.250 nan 0.000 0.441 190 L N 0.743 121.955 121.223 -0.017 0.000 1.990 190 L HA -0.260 4.082 4.340 0.004 0.000 0.213 190 L C 2.391 179.232 176.870 -0.047 0.000 1.072 190 L CA 1.458 56.276 54.840 -0.036 0.000 0.755 190 L CB -0.461 41.577 42.059 -0.035 0.000 0.889 190 L HN 0.064 nan 8.230 nan 0.000 0.432 191 V N 0.062 119.959 119.914 -0.028 0.000 2.261 191 V HA -0.295 3.828 4.120 0.004 0.000 0.246 191 V C 2.234 178.315 176.094 -0.021 0.000 1.047 191 V CA 1.539 63.826 62.300 -0.021 0.000 1.015 191 V CB -0.432 31.396 31.823 0.008 0.000 0.642 191 V HN 0.388 nan 8.190 nan 0.000 0.446 192 L N -0.310 120.904 121.223 -0.015 0.000 2.642 192 L HA -0.038 4.305 4.340 0.004 0.000 0.236 192 L C 0.539 177.358 176.870 -0.084 0.000 1.169 192 L CA 0.458 55.288 54.840 -0.016 0.000 0.851 192 L CB -0.443 41.616 42.059 -0.001 0.000 0.968 192 L HN 0.312 nan 8.230 nan 0.000 0.453 193 E N -0.696 119.423 120.200 -0.135 0.000 2.197 193 E HA 0.235 4.588 4.350 0.004 0.000 0.281 193 E C -0.290 176.168 176.600 -0.238 0.000 0.995 193 E CA -0.414 55.811 56.400 -0.292 0.000 0.808 193 E CB 0.736 30.313 29.700 -0.206 0.000 1.093 193 E HN 0.197 nan 8.360 nan 0.000 0.394 194 H N 0.000 119.062 119.070 -0.013 0.000 2.539 194 H HA 0.000 4.558 4.556 0.004 0.000 0.296 194 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 194 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496