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 2wu5_1_D DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI MAWIGMWQVL TDYVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.532 175.510 0.037 0.000 1.280 11 N CA 0.000 53.053 53.050 0.005 0.000 0.885 11 N CB 0.000 38.487 38.487 0.001 0.000 1.341 12 G N -0.300 108.521 108.800 0.034 0.000 2.440 12 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 12 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 12 G C 0.995 175.947 174.900 0.087 0.000 1.154 12 G CA 1.533 46.665 45.100 0.055 0.000 0.767 12 G HN 0.392 nan 8.290 nan 0.000 0.552 13 V N 0.215 120.172 119.914 0.072 0.000 2.427 13 V HA -0.162 3.959 4.120 0.001 0.000 0.248 13 V C 2.394 178.596 176.094 0.180 0.000 1.051 13 V CA 2.145 64.502 62.300 0.094 0.000 1.048 13 V CB -0.602 31.250 31.823 0.048 0.000 0.666 13 V HN 0.510 nan 8.190 nan 0.000 0.456 14 H N 0.698 119.792 119.070 0.040 0.000 2.321 14 H HA -0.134 4.422 4.556 0.000 0.000 0.300 14 H C 2.108 177.455 175.328 0.032 0.000 1.087 14 H CA 1.985 58.050 56.048 0.028 0.000 1.319 14 H CB -0.237 29.519 29.762 -0.010 0.000 1.379 14 H HN 0.371 nan 8.280 nan 0.000 0.501 15 D N -0.318 120.095 120.400 0.022 0.000 2.092 15 D HA -0.190 4.450 4.640 0.001 0.000 0.193 15 D C 2.126 178.429 176.300 0.005 0.000 0.994 15 D CA 1.143 55.110 54.000 -0.055 0.000 0.828 15 D CB -0.825 39.946 40.800 -0.049 0.000 0.963 15 D HN 0.349 nan 8.370 nan 0.000 0.450 16 F N 1.261 121.187 119.950 -0.041 0.000 2.115 16 F HA -0.219 4.309 4.527 0.001 0.000 0.300 16 F C 2.202 177.984 175.800 -0.029 0.000 1.092 16 F CA 1.354 59.342 58.000 -0.021 0.000 1.245 16 F CB -0.151 38.848 39.000 -0.001 0.000 0.995 16 F HN -0.075 nan 8.300 nan 0.000 0.481 17 I N -0.412 120.229 120.570 0.118 0.000 2.233 17 I HA -0.297 3.874 4.170 0.001 0.000 0.243 17 I C 2.343 178.405 176.117 -0.091 0.000 1.093 17 I CA 1.048 62.363 61.300 0.024 0.000 1.380 17 I CB -0.559 37.487 38.000 0.077 0.000 1.067 17 I HN 0.154 nan 8.210 nan 0.000 0.413 18 L N 0.098 121.236 121.223 -0.142 0.000 2.042 18 L HA -0.211 4.129 4.340 0.001 0.000 0.210 18 L C 2.620 179.426 176.870 -0.107 0.000 1.076 18 L CA 1.085 55.836 54.840 -0.147 0.000 0.749 18 L CB -0.646 41.284 42.059 -0.215 0.000 0.893 18 L HN 0.105 nan 8.230 nan 0.000 0.432 19 V N -0.181 119.655 119.914 -0.130 0.000 2.343 19 V HA -0.285 3.836 4.120 0.001 0.000 0.247 19 V C 2.585 178.598 176.094 -0.134 0.000 1.051 19 V CA 1.803 64.031 62.300 -0.121 0.000 1.036 19 V CB -0.532 31.203 31.823 -0.147 0.000 0.654 19 V HN 0.393 nan 8.190 nan 0.000 0.451 20 R N -0.376 120.005 120.500 -0.198 0.000 2.119 20 R HA 0.071 4.412 4.340 0.001 0.000 0.222 20 R C 2.371 178.624 176.300 -0.078 0.000 1.088 20 R CA 1.176 57.176 56.100 -0.167 0.000 0.984 20 R CB -0.530 29.623 30.300 -0.246 0.000 0.884 20 R HN 0.526 nan 8.270 nan 0.000 0.447 21 A N 0.502 123.283 122.820 -0.064 0.000 1.858 21 A HA -0.198 4.123 4.320 0.001 0.000 0.216 21 A C 2.200 179.781 177.584 -0.006 0.000 1.190 21 A CA 2.176 54.197 52.037 -0.027 0.000 0.617 21 A CB -1.148 17.835 19.000 -0.029 0.000 0.827 21 A HN 0.482 nan 8.150 nan 0.000 0.443 22 T N -2.198 112.352 114.554 -0.007 0.000 2.915 22 T HA 0.134 4.484 4.350 0.001 0.000 0.269 22 T C 1.881 176.601 174.700 0.033 0.000 1.071 22 T CA 1.500 63.614 62.100 0.023 0.000 1.132 22 T CB -0.496 68.390 68.868 0.029 0.000 0.878 22 T HN 0.568 nan 8.240 nan 0.000 0.479 23 A N 1.624 124.449 122.820 0.009 0.000 1.933 23 A HA 0.131 4.452 4.320 0.001 0.000 0.218 23 A C 2.365 179.973 177.584 0.040 0.000 1.175 23 A CA 1.269 53.316 52.037 0.017 0.000 0.628 23 A CB -0.770 18.219 19.000 -0.017 0.000 0.814 23 A HN 0.607 nan 8.150 nan 0.000 0.444 24 I N -0.609 119.982 120.570 0.035 0.000 2.252 24 I HA -0.176 3.994 4.170 0.001 0.000 0.245 24 I C 2.305 178.481 176.117 0.097 0.000 1.102 24 I CA 0.914 62.248 61.300 0.056 0.000 1.385 24 I CB -0.345 37.679 38.000 0.040 0.000 1.064 24 I HN 0.140 nan 8.210 nan 0.000 0.414 25 V N 1.231 121.205 119.914 0.100 0.000 2.295 25 V HA -0.261 3.859 4.120 0.001 0.000 0.246 25 V C 2.367 178.591 176.094 0.217 0.000 1.049 25 V CA 1.707 64.102 62.300 0.159 0.000 1.024 25 V CB -0.489 31.406 31.823 0.120 0.000 0.648 25 V HN 0.371 nan 8.190 nan 0.000 0.447 26 L N -0.432 120.882 121.223 0.152 0.000 2.201 26 L HA -0.127 4.214 4.340 0.001 0.000 0.212 26 L C 2.542 179.517 176.870 0.176 0.000 1.105 26 L CA 1.461 56.399 54.840 0.163 0.000 0.775 26 L CB -0.842 41.284 42.059 0.112 0.000 0.913 26 L HN 0.360 nan 8.230 nan 0.000 0.440 27 T N 0.198 114.836 114.554 0.142 0.000 2.821 27 T HA -0.094 4.256 4.350 0.001 0.000 0.267 27 T C 1.965 176.756 174.700 0.150 0.000 1.046 27 T CA 1.055 63.228 62.100 0.122 0.000 1.139 27 T CB -0.090 68.834 68.868 0.094 0.000 0.871 27 T HN 0.206 nan 8.240 nan 0.000 0.454 28 L N -0.457 120.891 121.223 0.209 0.000 2.109 28 L HA -0.027 4.313 4.340 0.001 0.000 0.207 28 L C 2.358 179.386 176.870 0.264 0.000 1.086 28 L CA 1.304 56.316 54.840 0.287 0.000 0.760 28 L CB -0.537 41.753 42.059 0.386 0.000 0.910 28 L HN 0.260 nan 8.230 nan 0.000 0.437 29 Y N 0.788 121.073 120.300 -0.025 0.000 2.242 29 Y HA -0.197 4.353 4.550 0.000 0.000 0.291 29 Y C 2.355 178.169 175.900 -0.144 0.000 1.137 29 Y CA 1.338 59.126 58.100 -0.522 0.000 1.181 29 Y CB -0.082 38.074 38.460 -0.507 0.000 0.989 29 Y HN 0.010 nan 8.280 nan 0.000 0.527 30 I N -0.383 120.185 120.570 -0.003 0.000 2.252 30 I HA -0.304 3.866 4.170 0.001 0.000 0.245 30 I C 2.213 178.322 176.117 -0.013 0.000 1.102 30 I CA 1.311 62.598 61.300 -0.021 0.000 1.385 30 I CB -0.341 37.698 38.000 0.065 0.000 1.064 30 I HN 0.225 nan 8.210 nan 0.000 0.414 31 I N -0.177 120.422 120.570 0.049 0.000 2.286 31 I HA -0.340 3.831 4.170 0.001 0.000 0.248 31 I C 2.623 178.793 176.117 0.088 0.000 1.115 31 I CA 1.579 62.925 61.300 0.077 0.000 1.392 31 I CB -0.432 37.639 38.000 0.120 0.000 1.065 31 I HN 0.247 nan 8.210 nan 0.000 0.418 32 Y N 1.241 121.514 120.300 -0.046 0.000 2.163 32 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 32 Y C 2.595 178.463 175.900 -0.052 0.000 1.136 32 Y CA 1.648 59.736 58.100 -0.020 0.000 1.147 32 Y CB -0.047 38.373 38.460 -0.067 0.000 0.987 32 Y HN -0.018 nan 8.280 nan 0.000 0.509 33 M N -0.924 118.549 119.600 -0.211 0.000 2.175 33 M HA -0.148 4.332 4.480 0.001 0.000 0.264 33 M C 2.157 178.514 176.300 0.094 0.000 1.063 33 M CA 1.041 56.259 55.300 -0.137 0.000 1.119 33 M CB -1.209 31.288 32.600 -0.173 0.000 1.377 33 M HN 0.236 nan 8.290 nan 0.000 0.415 34 V N 0.347 120.288 119.914 0.046 0.000 2.358 34 V HA -0.156 3.964 4.120 0.001 0.000 0.246 34 V C 2.655 178.771 176.094 0.037 0.000 1.047 34 V CA 1.976 64.322 62.300 0.077 0.000 1.035 34 V CB -1.570 30.269 31.823 0.026 0.000 0.658 34 V HN 0.545 nan 8.190 nan 0.000 0.452 35 G N -0.367 108.420 108.800 -0.023 0.000 2.491 35 G HA2 -0.367 3.594 3.960 0.001 0.000 0.218 35 G HA3 -0.367 3.594 3.960 0.001 0.000 0.218 35 G C 1.542 176.373 174.900 -0.116 0.000 1.180 35 G CA 1.319 46.385 45.100 -0.057 0.000 0.774 35 G HN 0.504 nan 8.290 nan 0.000 0.562 36 F N 0.833 120.554 119.950 -0.382 0.000 2.046 36 F HA 0.009 4.536 4.527 0.000 0.000 0.297 36 F C 2.368 177.923 175.800 -0.407 0.000 1.123 36 F CA 1.461 59.111 58.000 -0.583 0.000 1.199 36 F CB -0.534 37.725 39.000 -1.234 0.000 0.972 36 F HN 0.100 nan 8.300 nan 0.000 0.474 37 F N 0.832 120.516 119.950 -0.443 0.000 2.154 37 F HA -0.171 4.357 4.527 0.001 0.000 0.301 37 F C 2.505 178.101 175.800 -0.340 0.000 1.087 37 F CA 1.587 59.343 58.000 -0.406 0.000 1.274 37 F CB -1.138 37.803 39.000 -0.098 0.000 1.009 37 F HN 0.115 nan 8.300 nan 0.000 0.485 38 A N -1.078 121.703 122.820 -0.065 0.000 2.238 38 A HA 0.127 4.447 4.320 0.001 0.000 0.208 38 A C 0.765 178.273 177.584 -0.128 0.000 1.177 38 A CA 1.104 53.099 52.037 -0.071 0.000 0.804 38 A CB -0.923 18.055 19.000 -0.036 0.000 0.823 38 A HN 0.259 nan 8.150 nan 0.000 0.482 39 T N -3.362 111.056 114.554 -0.227 0.000 3.631 39 T HA 0.451 4.802 4.350 0.001 0.000 0.256 39 T C 0.022 174.539 174.700 -0.306 0.000 1.187 39 T CA 0.338 62.313 62.100 -0.208 0.000 1.667 39 T CB -0.137 68.643 68.868 -0.147 0.000 0.804 39 T HN 0.590 nan 8.240 nan 0.000 0.639 40 S N -0.599 114.907 115.700 -0.323 0.000 2.583 40 S HA 0.563 5.034 4.470 0.001 0.000 0.264 40 S C 1.452 175.929 174.600 -0.205 0.000 1.008 40 S CA 0.347 58.336 58.200 -0.352 0.000 1.435 40 S CB -0.269 62.483 63.200 -0.746 0.000 1.236 40 S HN 1.765 nan 8.310 nan 0.000 0.669 41 G N 2.704 111.411 108.800 -0.156 0.000 2.581 41 G HA2 -0.271 3.690 3.960 0.001 0.000 0.291 41 G HA3 -0.271 3.690 3.960 0.001 0.000 0.291 41 G C -0.448 174.407 174.900 -0.075 0.000 1.277 41 G CA 0.222 45.267 45.100 -0.092 0.000 0.959 41 G HN 0.562 nan 8.290 nan 0.000 0.554 42 E N 0.046 120.222 120.200 -0.041 0.000 2.868 42 E HA 0.002 4.353 4.350 0.001 0.000 0.246 42 E C 0.392 176.987 176.600 -0.009 0.000 0.962 42 E CA 0.333 56.722 56.400 -0.018 0.000 0.955 42 E CB 0.359 30.058 29.700 -0.003 0.000 0.903 42 E HN 0.374 nan 8.360 nan 0.000 0.524 43 L N 4.345 125.568 121.223 0.001 0.000 2.423 43 L HA 0.020 4.361 4.340 0.001 0.000 0.249 43 L C 0.905 177.820 176.870 0.075 0.000 1.276 43 L CA 0.291 55.154 54.840 0.039 0.000 1.199 43 L CB 0.189 42.260 42.059 0.020 0.000 1.407 43 L HN 0.335 nan 8.230 nan 0.000 0.410 44 T N -0.628 113.986 114.554 0.101 0.000 2.898 44 T HA -0.075 4.276 4.350 0.001 0.000 0.301 44 T C 1.242 176.071 174.700 0.214 0.000 1.049 44 T CA 0.103 62.284 62.100 0.135 0.000 1.095 44 T CB 0.481 69.419 68.868 0.117 0.000 0.976 44 T HN 0.471 nan 8.240 nan 0.000 0.539 45 Y N 2.362 122.729 120.300 0.112 0.000 2.298 45 Y HA -0.108 4.442 4.550 0.001 0.000 0.287 45 Y C 2.268 178.303 175.900 0.224 0.000 1.164 45 Y CA 2.408 60.606 58.100 0.163 0.000 1.229 45 Y CB -0.082 38.439 38.460 0.102 0.000 0.977 45 Y HN 0.920 nan 8.280 nan 0.000 0.538 46 E N -0.251 120.008 120.200 0.099 0.000 2.028 46 E HA -0.159 4.191 4.350 0.001 0.000 0.190 46 E C 2.229 178.848 176.600 0.033 0.000 0.984 46 E CA 1.783 58.188 56.400 0.009 0.000 0.800 46 E CB -0.214 29.541 29.700 0.091 0.000 0.758 46 E HN 0.412 nan 8.360 nan 0.000 0.448 47 V N -0.551 119.434 119.914 0.120 0.000 2.626 47 V HA -0.168 3.952 4.120 0.001 0.000 0.252 47 V C 2.145 178.392 176.094 0.254 0.000 1.067 47 V CA 1.592 63.990 62.300 0.165 0.000 1.081 47 V CB -1.193 30.733 31.823 0.171 0.000 0.686 47 V HN 0.481 nan 8.190 nan 0.000 0.468 48 W N 0.589 121.939 121.300 0.083 0.000 2.379 48 W HA -0.092 4.568 4.660 0.000 0.000 0.307 48 W C 2.327 178.923 176.519 0.129 0.000 1.200 48 W CA 1.848 59.285 57.345 0.152 0.000 1.297 48 W CB 0.005 29.533 29.460 0.113 0.000 1.140 48 W HN 0.319 nan 8.180 nan 0.000 0.507 49 I N 1.025 121.580 120.570 -0.025 0.000 2.676 49 I HA -0.111 4.059 4.170 0.001 0.000 0.259 49 I C 2.417 178.473 176.117 -0.102 0.000 1.194 49 I CA 1.496 62.704 61.300 -0.152 0.000 1.473 49 I CB -0.713 37.092 38.000 -0.324 0.000 1.096 49 I HN -0.021 nan 8.210 nan 0.000 0.443 50 G N 0.312 109.077 108.800 -0.057 0.000 2.403 50 G HA2 -0.309 3.651 3.960 0.001 0.000 0.216 50 G HA3 -0.309 3.651 3.960 0.001 0.000 0.216 50 G C 1.480 176.335 174.900 -0.075 0.000 1.154 50 G CA 0.365 45.441 45.100 -0.040 0.000 0.784 50 G HN 0.417 nan 8.290 nan 0.000 0.538 51 F N 0.758 120.524 119.950 -0.306 0.000 2.146 51 F HA 0.163 4.690 4.527 0.000 0.000 0.298 51 F C 1.774 177.208 175.800 -0.610 0.000 1.096 51 F CA 0.710 58.368 58.000 -0.570 0.000 1.275 51 F CB -0.108 38.214 39.000 -1.131 0.000 1.008 51 F HN 0.097 nan 8.300 nan 0.000 0.480 52 F N -0.212 119.380 119.950 -0.597 0.000 2.797 52 F HA 0.260 4.787 4.527 0.000 0.000 0.302 52 F C 2.115 177.700 175.800 -0.360 0.000 1.130 52 F CA 0.555 58.209 58.000 -0.578 0.000 1.387 52 F CB -0.558 38.116 39.000 -0.544 0.000 1.107 52 F HN 0.069 nan 8.300 nan 0.000 0.577 53 A N -1.229 121.498 122.820 -0.155 0.000 2.147 53 A HA 0.053 4.373 4.320 0.001 0.000 0.211 53 A C 1.423 178.937 177.584 -0.117 0.000 1.160 53 A CA 0.187 52.163 52.037 -0.101 0.000 0.781 53 A CB -0.392 18.566 19.000 -0.070 0.000 0.842 53 A HN 0.127 nan 8.150 nan 0.000 0.475 54 S N -0.111 115.479 115.700 -0.182 0.000 2.549 54 S HA 0.365 4.835 4.470 0.001 0.000 0.286 54 S C 1.423 175.961 174.600 -0.104 0.000 1.314 54 S CA 0.117 58.237 58.200 -0.133 0.000 1.062 54 S CB 0.959 64.064 63.200 -0.159 0.000 0.865 54 S HN 0.745 nan 8.310 nan 0.000 0.498 55 A N 5.113 127.908 122.820 -0.042 0.000 1.972 55 A HA -0.022 4.298 4.320 0.001 0.000 0.219 55 A C 1.743 179.308 177.584 -0.031 0.000 1.169 55 A CA 1.411 53.427 52.037 -0.035 0.000 0.635 55 A CB -0.831 18.163 19.000 -0.010 0.000 0.810 55 A HN 0.942 nan 8.150 nan 0.000 0.446 56 F N 1.111 120.979 119.950 -0.138 0.000 2.146 56 F HA -0.124 4.404 4.527 0.000 0.000 0.298 56 F C 2.511 178.207 175.800 -0.174 0.000 1.096 56 F CA 2.181 60.090 58.000 -0.151 0.000 1.275 56 F CB -0.386 38.542 39.000 -0.119 0.000 1.008 56 F HN 0.206 nan 8.300 nan 0.000 0.480 57 T N 0.285 114.771 114.554 -0.114 0.000 2.777 57 T HA -0.153 4.197 4.350 0.001 0.000 0.266 57 T C 1.943 176.516 174.700 -0.212 0.000 1.040 57 T CA 1.438 63.360 62.100 -0.297 0.000 1.141 57 T CB -0.183 68.186 68.868 -0.833 0.000 0.868 57 T HN 0.186 nan 8.240 nan 0.000 0.444 58 K N 0.584 120.874 120.400 -0.185 0.000 2.009 58 K HA -0.081 4.239 4.320 0.001 0.000 0.210 58 K C 2.353 178.862 176.600 -0.152 0.000 1.049 58 K CA 1.223 57.428 56.287 -0.137 0.000 0.929 58 K CB -0.580 31.847 32.500 -0.123 0.000 0.714 58 K HN 0.127 nan 8.250 nan 0.000 0.440 59 V N 1.113 120.922 119.914 -0.176 0.000 2.295 59 V HA -0.250 3.871 4.120 0.001 0.000 0.246 59 V C 1.989 177.990 176.094 -0.155 0.000 1.049 59 V CA 1.742 63.928 62.300 -0.190 0.000 1.024 59 V CB -0.517 31.163 31.823 -0.238 0.000 0.648 59 V HN 0.296 nan 8.190 nan 0.000 0.447 60 F N 0.642 120.347 119.950 -0.409 0.000 2.161 60 F HA -0.252 4.276 4.527 0.000 0.000 0.300 60 F C 2.515 178.168 175.800 -0.246 0.000 1.089 60 F CA 1.630 59.412 58.000 -0.364 0.000 1.282 60 F CB 0.049 38.726 39.000 -0.538 0.000 1.010 60 F HN 0.186 nan 8.300 nan 0.000 0.485 61 T N 1.048 115.627 114.554 0.041 0.000 2.777 61 T HA -0.146 4.204 4.350 0.001 0.000 0.266 61 T C 1.939 176.513 174.700 -0.209 0.000 1.040 61 T CA 1.199 63.230 62.100 -0.114 0.000 1.141 61 T CB -0.381 68.542 68.868 0.092 0.000 0.868 61 T HN 0.204 nan 8.240 nan 0.000 0.444 62 L N 0.504 121.630 121.223 -0.161 0.000 2.093 62 L HA -0.019 4.321 4.340 0.001 0.000 0.208 62 L C 2.414 179.311 176.870 0.046 0.000 1.085 62 L CA 0.614 55.358 54.840 -0.160 0.000 0.755 62 L CB -0.501 41.357 42.059 -0.335 0.000 0.904 62 L HN 0.219 nan 8.230 nan 0.000 0.435 63 L N 0.292 121.526 121.223 0.020 0.000 2.046 63 L HA -0.159 4.181 4.340 0.001 0.000 0.208 63 L C 2.602 179.499 176.870 0.046 0.000 1.077 63 L CA 2.028 56.911 54.840 0.073 0.000 0.747 63 L CB -0.692 41.370 42.059 0.005 0.000 0.896 63 L HN 0.143 nan 8.230 nan 0.000 0.432 64 A N -0.646 122.080 122.820 -0.157 0.000 1.933 64 A HA -0.144 4.176 4.320 0.001 0.000 0.218 64 A C 2.269 179.768 177.584 -0.142 0.000 1.175 64 A CA 1.854 53.705 52.037 -0.309 0.000 0.628 64 A CB -0.844 17.514 19.000 -1.069 0.000 0.814 64 A HN 0.503 nan 8.150 nan 0.000 0.444 65 L N -2.175 118.977 121.223 -0.119 0.000 2.083 65 L HA -0.152 4.188 4.340 0.001 0.000 0.209 65 L C 2.423 179.273 176.870 -0.032 0.000 1.083 65 L CA 1.137 55.938 54.840 -0.066 0.000 0.752 65 L CB -0.466 41.531 42.059 -0.103 0.000 0.899 65 L HN 0.379 nan 8.230 nan 0.000 0.433 66 F N -0.220 119.738 119.950 0.013 0.000 2.146 66 F HA -0.196 4.332 4.527 0.000 0.000 0.298 66 F C 2.731 178.551 175.800 0.033 0.000 1.096 66 F CA 1.495 59.519 58.000 0.040 0.000 1.275 66 F CB -0.423 38.599 39.000 0.036 0.000 1.008 66 F HN -0.040 nan 8.300 nan 0.000 0.480 67 S N 0.288 116.104 115.700 0.192 0.000 2.382 67 S HA -0.144 4.327 4.470 0.001 0.000 0.228 67 S C 2.153 176.813 174.600 0.100 0.000 1.027 67 S CA 1.151 59.421 58.200 0.117 0.000 0.991 67 S CB -0.458 62.787 63.200 0.075 0.000 0.823 67 S HN 0.281 nan 8.310 nan 0.000 0.469 68 I N 1.156 121.778 120.570 0.086 0.000 2.226 68 I HA -0.176 3.994 4.170 0.001 0.000 0.245 68 I C 2.332 178.526 176.117 0.129 0.000 1.100 68 I CA 0.712 62.074 61.300 0.102 0.000 1.374 68 I CB -0.381 37.682 38.000 0.104 0.000 1.057 68 I HN 0.246 nan 8.210 nan 0.000 0.413 69 L N 1.316 122.607 121.223 0.115 0.000 1.990 69 L HA -0.239 4.101 4.340 0.001 0.000 0.213 69 L C 2.337 179.313 176.870 0.177 0.000 1.072 69 L CA 2.068 56.974 54.840 0.111 0.000 0.755 69 L CB -0.491 41.601 42.059 0.055 0.000 0.889 69 L HN 0.120 nan 8.230 nan 0.000 0.432 70 I N -1.262 119.409 120.570 0.168 0.000 2.163 70 I HA -0.295 3.875 4.170 0.001 0.000 0.240 70 I C 2.532 178.729 176.117 0.134 0.000 1.081 70 I CA 1.673 63.073 61.300 0.166 0.000 1.353 70 I CB -0.408 37.658 38.000 0.110 0.000 1.054 70 I HN 0.445 nan 8.210 nan 0.000 0.407 71 M N 1.671 121.332 119.600 0.102 0.000 2.065 71 M HA -0.196 4.285 4.480 0.001 0.000 0.259 71 M C 2.305 178.667 176.300 0.103 0.000 1.071 71 M CA 2.502 57.846 55.300 0.074 0.000 1.109 71 M CB -0.545 32.095 32.600 0.067 0.000 1.313 71 M HN 0.176 nan 8.290 nan 0.000 0.408 72 A N -0.376 122.533 122.820 0.147 0.000 1.902 72 A HA -0.206 4.114 4.320 0.001 0.000 0.217 72 A C 2.288 180.023 177.584 0.252 0.000 1.181 72 A CA 1.645 53.787 52.037 0.175 0.000 0.623 72 A CB -1.768 17.342 19.000 0.183 0.000 0.818 72 A HN 0.916 nan 8.150 nan 0.000 0.443 73 W N 0.622 121.953 121.300 0.052 0.000 2.354 73 W HA -0.194 4.466 4.660 0.001 0.000 0.315 73 W C 1.723 178.304 176.519 0.102 0.000 1.206 73 W CA 1.550 58.932 57.345 0.061 0.000 1.290 73 W CB -0.166 29.309 29.460 0.026 0.000 1.152 73 W HN 0.312 nan 8.180 nan 0.000 0.489 74 I N 1.200 121.676 120.570 -0.156 0.000 2.226 74 I HA -0.236 3.934 4.170 0.001 0.000 0.245 74 I C 2.748 178.815 176.117 -0.083 0.000 1.100 74 I CA 1.664 62.799 61.300 -0.275 0.000 1.374 74 I CB -1.340 36.568 38.000 -0.153 0.000 1.057 74 I HN 0.083 nan 8.210 nan 0.000 0.413 75 G N 0.924 109.723 108.800 -0.000 0.000 2.421 75 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 75 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 75 G C 1.634 176.558 174.900 0.041 0.000 1.171 75 G CA 0.472 45.593 45.100 0.034 0.000 0.775 75 G HN 0.111 nan 8.290 nan 0.000 0.543 76 M N -0.810 118.835 119.600 0.076 0.000 2.229 76 M HA 0.042 4.523 4.480 0.001 0.000 0.264 76 M C 2.146 178.462 176.300 0.027 0.000 1.063 76 M CA 0.338 55.696 55.300 0.096 0.000 1.114 76 M CB -1.101 31.625 32.600 0.210 0.000 1.387 76 M HN 0.570 nan 8.290 nan 0.000 0.420 77 W N 1.935 123.043 121.300 -0.321 0.000 2.363 77 W HA -0.198 4.462 4.660 0.000 0.000 0.296 77 W C 2.187 178.551 176.519 -0.258 0.000 1.212 77 W CA 1.544 58.622 57.345 -0.446 0.000 1.260 77 W CB -0.175 28.745 29.460 -0.900 0.000 1.131 77 W HN 0.316 nan 8.180 nan 0.000 0.530 78 Q N -0.497 119.252 119.800 -0.084 0.000 2.123 78 Q HA -0.171 4.169 4.340 0.001 0.000 0.199 78 Q C 2.115 177.925 176.000 -0.317 0.000 0.966 78 Q CA 1.881 57.556 55.803 -0.215 0.000 0.845 78 Q CB -0.481 28.248 28.738 -0.015 0.000 0.907 78 Q HN 0.212 nan 8.270 nan 0.000 0.439 79 V N 1.132 120.924 119.914 -0.203 0.000 2.358 79 V HA -0.242 3.879 4.120 0.001 0.000 0.246 79 V C 2.163 178.098 176.094 -0.265 0.000 1.047 79 V CA 1.479 63.660 62.300 -0.199 0.000 1.035 79 V CB -0.492 31.339 31.823 0.014 0.000 0.658 79 V HN 0.334 nan 8.190 nan 0.000 0.452 80 L N 0.676 121.772 121.223 -0.211 0.000 2.056 80 L HA -0.145 4.195 4.340 0.001 0.000 0.207 80 L C 2.692 179.379 176.870 -0.305 0.000 1.078 80 L CA 2.030 56.762 54.840 -0.180 0.000 0.749 80 L CB -1.135 40.850 42.059 -0.124 0.000 0.901 80 L HN 0.556 nan 8.230 nan 0.000 0.433 81 T N -4.750 109.490 114.554 -0.522 0.000 3.098 81 T HA -0.104 4.247 4.350 0.001 0.000 0.266 81 T C 1.231 175.680 174.700 -0.419 0.000 1.145 81 T CA 0.900 62.673 62.100 -0.545 0.000 1.092 81 T CB -0.150 68.174 68.868 -0.906 0.000 0.908 81 T HN 0.186 nan 8.240 nan 0.000 0.526 82 D N 0.063 120.171 120.400 -0.487 0.000 2.338 82 D HA 0.138 4.778 4.640 0.001 0.000 0.224 82 D C 1.034 177.077 176.300 -0.429 0.000 0.967 82 D CA 0.728 54.388 54.000 -0.568 0.000 0.896 82 D CB 0.073 40.302 40.800 -0.951 0.000 1.028 82 D HN 0.487 nan 8.370 nan 0.000 0.493 83 Y N -0.339 119.907 120.300 -0.090 0.000 2.498 83 Y HA 0.281 4.831 4.550 0.000 0.000 0.259 83 Y C 0.625 176.492 175.900 -0.055 0.000 1.086 83 Y CA -0.260 57.804 58.100 -0.060 0.000 1.287 83 Y CB 0.492 38.925 38.460 -0.045 0.000 1.146 83 Y HN -0.302 nan 8.280 nan 0.000 0.523 84 V N 2.467 122.406 119.914 0.042 0.000 2.277 84 V HA 0.228 4.348 4.120 0.001 0.000 0.269 84 V C 0.658 176.737 176.094 -0.025 0.000 1.036 84 V CA -0.743 61.566 62.300 0.015 0.000 0.821 84 V CB 1.122 32.951 31.823 0.011 0.000 1.052 84 V HN 0.086 nan 8.190 nan 0.000 0.462 85 K N 3.490 123.884 120.400 -0.010 0.000 2.067 85 K HA 0.143 4.463 4.320 0.001 0.000 0.203 85 K C -1.241 175.352 176.600 -0.012 0.000 1.048 85 K CA 0.352 56.626 56.287 -0.021 0.000 0.954 85 K CB -1.075 31.418 32.500 -0.011 0.000 0.737 85 K HN 0.462 nan 8.250 nan 0.000 0.444 86 P HA -0.069 nan 4.420 nan 0.000 0.258 86 P C 0.790 178.094 177.300 0.007 0.000 1.172 86 P CA 0.102 63.205 63.100 0.005 0.000 0.762 86 P CB 0.345 32.050 31.700 0.009 0.000 0.764 87 L N 5.407 126.636 121.223 0.010 0.000 1.970 87 L HA -0.223 4.117 4.340 0.001 0.000 0.212 87 L C 2.189 179.075 176.870 0.026 0.000 1.071 87 L CA 2.531 57.382 54.840 0.018 0.000 0.751 87 L CB -1.400 40.672 42.059 0.022 0.000 0.889 87 L HN 0.437 nan 8.230 nan 0.000 0.432 88 A N -0.677 122.157 122.820 0.023 0.000 1.892 88 A HA -0.264 4.056 4.320 0.001 0.000 0.218 88 A C 2.274 179.874 177.584 0.027 0.000 1.188 88 A CA 2.248 54.299 52.037 0.025 0.000 0.631 88 A CB -1.224 17.787 19.000 0.019 0.000 0.822 88 A HN 0.531 nan 8.150 nan 0.000 0.447 89 L N -0.419 120.818 121.223 0.023 0.000 2.083 89 L HA -0.102 4.238 4.340 0.001 0.000 0.209 89 L C 2.397 179.287 176.870 0.032 0.000 1.083 89 L CA 2.386 57.240 54.840 0.024 0.000 0.752 89 L CB -0.619 41.452 42.059 0.019 0.000 0.899 89 L HN 0.459 nan 8.230 nan 0.000 0.433 90 R N -0.927 119.592 120.500 0.031 0.000 2.073 90 R HA -0.063 4.278 4.340 0.001 0.000 0.229 90 R C 2.291 178.636 176.300 0.075 0.000 1.120 90 R CA 1.408 57.531 56.100 0.038 0.000 0.967 90 R CB -0.235 30.070 30.300 0.008 0.000 0.862 90 R HN 0.423 nan 8.270 nan 0.000 0.436 91 L N 0.182 121.450 121.223 0.075 0.000 2.083 91 L HA -0.194 4.147 4.340 0.001 0.000 0.209 91 L C 2.475 179.390 176.870 0.076 0.000 1.083 91 L CA 0.891 55.789 54.840 0.096 0.000 0.752 91 L CB -0.316 41.790 42.059 0.078 0.000 0.899 91 L HN 0.282 nan 8.230 nan 0.000 0.433 92 M N -0.534 119.098 119.600 0.052 0.000 2.132 92 M HA -0.158 4.322 4.480 0.001 0.000 0.263 92 M C 2.333 178.657 176.300 0.041 0.000 1.065 92 M CA 1.668 56.990 55.300 0.036 0.000 1.122 92 M CB -0.907 31.708 32.600 0.026 0.000 1.365 92 M HN 0.249 nan 8.290 nan 0.000 0.411 93 L N -0.454 120.803 121.223 0.057 0.000 2.141 93 L HA -0.215 4.126 4.340 0.001 0.000 0.209 93 L C 2.502 179.434 176.870 0.104 0.000 1.094 93 L CA 1.049 55.929 54.840 0.068 0.000 0.763 93 L CB -0.492 41.608 42.059 0.070 0.000 0.908 93 L HN 0.405 nan 8.230 nan 0.000 0.437 94 Q N -0.602 119.288 119.800 0.151 0.000 2.172 94 Q HA -0.202 4.138 4.340 0.001 0.000 0.200 94 Q C 2.168 178.189 176.000 0.034 0.000 0.964 94 Q CA 0.991 56.940 55.803 0.242 0.000 0.855 94 Q CB -0.061 28.931 28.738 0.423 0.000 0.918 94 Q HN 0.328 nan 8.270 nan 0.000 0.444 95 L N 0.093 121.322 121.223 0.010 0.000 2.005 95 L HA -0.147 4.193 4.340 0.001 0.000 0.207 95 L C 2.099 178.921 176.870 -0.080 0.000 1.072 95 L CA 1.482 56.288 54.840 -0.057 0.000 0.744 95 L CB -0.574 41.470 42.059 -0.026 0.000 0.895 95 L HN -0.031 nan 8.230 nan 0.000 0.433 96 V N -0.017 119.874 119.914 -0.039 0.000 2.287 96 V HA -0.336 3.784 4.120 0.001 0.000 0.248 96 V C 2.529 178.578 176.094 -0.076 0.000 1.053 96 V CA 2.309 64.580 62.300 -0.047 0.000 1.027 96 V CB -0.526 31.288 31.823 -0.016 0.000 0.646 96 V HN 0.432 nan 8.190 nan 0.000 0.447 97 I N -0.532 120.014 120.570 -0.040 0.000 2.179 97 I HA -0.209 3.961 4.170 0.001 0.000 0.242 97 I C 2.402 178.424 176.117 -0.158 0.000 1.088 97 I CA 1.309 62.588 61.300 -0.036 0.000 1.357 97 I CB -0.439 37.637 38.000 0.126 0.000 1.051 97 I HN 0.146 nan 8.210 nan 0.000 0.409 98 V N 0.478 120.221 119.914 -0.285 0.000 2.295 98 V HA -0.248 3.872 4.120 0.001 0.000 0.246 98 V C 2.468 178.373 176.094 -0.314 0.000 1.049 98 V CA 1.614 63.637 62.300 -0.463 0.000 1.024 98 V CB -0.437 30.971 31.823 -0.692 0.000 0.648 98 V HN 0.231 nan 8.190 nan 0.000 0.447 99 V N 0.315 120.086 119.914 -0.238 0.000 2.287 99 V HA -0.309 3.812 4.120 0.001 0.000 0.248 99 V C 2.715 178.681 176.094 -0.213 0.000 1.053 99 V CA 2.196 64.384 62.300 -0.186 0.000 1.027 99 V CB -1.189 30.555 31.823 -0.131 0.000 0.646 99 V HN 0.578 nan 8.190 nan 0.000 0.447 100 A N -0.467 122.199 122.820 -0.258 0.000 1.902 100 A HA -0.175 4.145 4.320 0.001 0.000 0.217 100 A C 2.228 179.390 177.584 -0.703 0.000 1.181 100 A CA 1.896 53.690 52.037 -0.406 0.000 0.623 100 A CB -0.546 18.226 19.000 -0.380 0.000 0.818 100 A HN 0.504 nan 8.150 nan 0.000 0.443 101 L N -0.546 120.351 121.223 -0.543 0.000 2.046 101 L HA -0.162 4.178 4.340 0.001 0.000 0.208 101 L C 2.528 179.254 176.870 -0.239 0.000 1.077 101 L CA 1.128 55.706 54.840 -0.437 0.000 0.747 101 L CB -0.500 41.437 42.059 -0.203 0.000 0.896 101 L HN 0.262 nan 8.230 nan 0.000 0.432 102 V N -0.961 118.827 119.914 -0.210 0.000 2.407 102 V HA -0.229 3.892 4.120 0.001 0.000 0.248 102 V C 2.407 178.455 176.094 -0.076 0.000 1.055 102 V CA 1.287 63.503 62.300 -0.139 0.000 1.049 102 V CB -0.204 31.538 31.823 -0.136 0.000 0.662 102 V HN 0.195 nan 8.190 nan 0.000 0.455 103 V N -0.909 118.953 119.914 -0.086 0.000 2.343 103 V HA -0.262 3.858 4.120 0.001 0.000 0.247 103 V C 2.325 178.533 176.094 0.190 0.000 1.051 103 V CA 1.922 64.234 62.300 0.020 0.000 1.036 103 V CB -0.758 31.053 31.823 -0.020 0.000 0.654 103 V HN 0.469 nan 8.190 nan 0.000 0.451 104 Y N 0.199 120.504 120.300 0.009 0.000 2.081 104 Y HA -0.219 4.332 4.550 0.000 0.000 0.280 104 Y C 2.591 178.522 175.900 0.050 0.000 1.163 104 Y CA 1.284 59.409 58.100 0.043 0.000 1.135 104 Y CB -1.394 37.071 38.460 0.008 0.000 0.970 104 Y HN 0.099 nan 8.280 nan 0.000 0.498 105 V N 0.302 120.294 119.914 0.131 0.000 2.295 105 V HA -0.304 3.816 4.120 0.001 0.000 0.246 105 V C 2.434 178.618 176.094 0.151 0.000 1.049 105 V CA 1.860 64.152 62.300 -0.013 0.000 1.024 105 V CB -0.825 30.808 31.823 -0.316 0.000 0.648 105 V HN 0.311 nan 8.190 nan 0.000 0.447 106 I N -1.017 119.633 120.570 0.134 0.000 2.179 106 I HA -0.289 3.881 4.170 0.001 0.000 0.242 106 I C 2.480 178.733 176.117 0.227 0.000 1.088 106 I CA 2.116 63.514 61.300 0.163 0.000 1.357 106 I CB -0.510 37.536 38.000 0.076 0.000 1.051 106 I HN 0.348 nan 8.210 nan 0.000 0.409 107 Y N 1.957 122.319 120.300 0.103 0.000 2.274 107 Y HA -0.177 4.374 4.550 0.001 0.000 0.290 107 Y C 2.361 178.306 175.900 0.075 0.000 1.145 107 Y CA 1.409 59.560 58.100 0.086 0.000 1.203 107 Y CB -0.725 37.784 38.460 0.082 0.000 0.984 107 Y HN 0.084 nan 8.280 nan 0.000 0.533 108 G N -0.875 107.968 108.800 0.072 0.000 2.422 108 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 108 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 108 G C 1.564 176.390 174.900 -0.123 0.000 1.146 108 G CA 0.845 45.902 45.100 -0.071 0.000 0.769 108 G HN 0.446 nan 8.290 nan 0.000 0.547 109 F N 0.377 120.284 119.950 -0.071 0.000 2.134 109 F HA -0.053 4.474 4.527 0.000 0.000 0.299 109 F C 2.868 178.619 175.800 -0.081 0.000 1.097 109 F CA 0.908 58.877 58.000 -0.051 0.000 1.264 109 F CB -0.259 38.730 39.000 -0.017 0.000 1.001 109 F HN -0.022 nan 8.300 nan 0.000 0.479 110 V N -0.927 119.030 119.914 0.072 0.000 2.407 110 V HA -0.246 3.874 4.120 0.001 0.000 0.248 110 V C 2.184 178.200 176.094 -0.130 0.000 1.055 110 V CA 1.378 63.662 62.300 -0.026 0.000 1.049 110 V CB -0.462 31.335 31.823 -0.043 0.000 0.662 110 V HN 0.142 nan 8.190 nan 0.000 0.455 111 V N 0.400 120.149 119.914 -0.275 0.000 2.358 111 V HA -0.173 3.948 4.120 0.001 0.000 0.246 111 V C 2.457 178.454 176.094 -0.161 0.000 1.047 111 V CA 2.147 64.274 62.300 -0.288 0.000 1.035 111 V CB -0.062 31.502 31.823 -0.432 0.000 0.658 111 V HN 0.573 nan 8.190 nan 0.000 0.452 112 V N -2.919 116.911 119.914 -0.139 0.000 2.535 112 V HA -0.061 4.059 4.120 0.001 0.000 0.246 112 V C 2.504 178.561 176.094 -0.062 0.000 1.045 112 V CA 1.832 64.071 62.300 -0.101 0.000 1.058 112 V CB -1.555 30.192 31.823 -0.127 0.000 0.689 112 V HN 0.581 nan 8.190 nan 0.000 0.461 113 W N 1.007 122.287 121.300 -0.034 0.000 2.468 113 W HA 0.369 5.030 4.660 0.001 0.000 0.262 113 W C 1.823 178.342 176.519 0.001 0.000 1.241 113 W CA 0.445 57.795 57.345 0.008 0.000 1.232 113 W CB -0.814 28.685 29.460 0.065 0.000 1.124 113 W HN 0.640 nan 8.180 nan 0.000 0.597 114 G N 0.215 109.007 108.800 -0.014 0.000 4.644 114 G HA2 0.435 4.395 3.960 0.001 0.000 0.307 114 G HA3 0.435 4.395 3.960 0.001 0.000 0.307 114 G C -0.587 174.309 174.900 -0.006 0.000 1.331 114 G CA 0.259 45.355 45.100 -0.006 0.000 1.059 114 G HN 0.263 nan 8.290 nan 0.000 0.590 115 V N 0.000 119.907 119.914 -0.012 0.000 2.409 115 V HA 0.000 4.120 4.120 0.001 0.000 0.244 115 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 115 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556