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 1vrq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MMLIECPNCG PRNENEFKYG GEAHVAYPED PNALSDKEWS RYLFYRGNKK DATA SEQUENCE GIFAERWVHS GGCRKWFNAL RDTVSYEFKA VYRAGEARPQ L 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 M N 3.124 122.769 119.600 0.074 0.000 2.252 2 M HA 0.238 4.718 4.480 0.000 0.000 0.333 2 M C -0.675 175.631 176.300 0.010 0.000 1.111 2 M CA -0.067 55.285 55.300 0.086 0.000 1.140 2 M CB 0.433 33.109 32.600 0.127 0.000 1.538 2 M HN 0.675 nan 8.290 nan 0.000 0.448 3 L N 4.978 126.190 121.223 -0.018 0.000 2.276 3 L HA 0.503 4.843 4.340 0.000 0.000 0.286 3 L C -0.804 175.864 176.870 -0.338 0.000 1.024 3 L CA 0.087 54.859 54.840 -0.113 0.000 0.826 3 L CB 0.626 42.643 42.059 -0.071 0.000 1.211 3 L HN 0.491 nan 8.230 nan 0.000 0.422 4 I N 3.909 124.177 120.570 -0.503 0.000 2.359 4 I HA 0.291 4.461 4.170 0.000 0.000 0.294 4 I C 0.167 175.846 176.117 -0.731 0.000 0.987 4 I CA -0.565 60.132 61.300 -1.005 0.000 1.225 4 I CB 1.639 38.698 38.000 -1.568 0.000 1.366 4 I HN 0.578 nan 8.210 nan 0.000 0.466 5 E N 6.020 125.774 120.200 -0.743 0.000 2.001 5 E HA 0.140 4.490 4.350 0.000 0.000 0.279 5 E C -0.863 175.387 176.600 -0.583 0.000 1.045 5 E CA -0.539 55.567 56.400 -0.489 0.000 0.833 5 E CB 0.937 30.413 29.700 -0.375 0.000 1.077 5 E HN 0.682 nan 8.360 nan 0.000 0.397 6 C N 6.803 125.826 119.300 -0.461 0.000 2.632 6 C HA 0.234 4.694 4.460 0.000 0.000 0.415 6 C C -1.234 173.475 174.990 -0.469 0.000 1.332 6 C CA -1.810 56.849 59.018 -0.599 0.000 1.874 6 C CB 0.186 27.798 27.740 -0.212 0.000 2.596 6 C HN 0.717 nan 8.230 nan 0.000 0.590 7 P HA -0.095 nan 4.420 nan 0.000 0.218 7 P C 0.886 178.099 177.300 -0.145 0.000 1.146 7 P CA 1.605 64.532 63.100 -0.289 0.000 0.813 7 P CB 0.057 31.610 31.700 -0.245 0.000 0.778 8 N N -1.704 116.931 118.700 -0.109 0.000 2.349 8 N HA -0.013 4.728 4.740 0.000 0.000 0.180 8 N C 1.266 176.771 175.510 -0.007 0.000 1.024 8 N CA 0.990 54.027 53.050 -0.023 0.000 0.869 8 N CB -0.599 37.909 38.487 0.034 0.000 1.022 8 N HN 0.199 nan 8.380 nan 0.000 0.433 9 C N 0.350 119.660 119.300 0.015 0.000 2.799 9 C HA 0.528 4.988 4.460 0.000 0.000 0.267 9 C C 1.405 176.390 174.990 -0.009 0.000 1.257 9 C CA -0.184 58.858 59.018 0.040 0.000 1.702 9 C CB -0.741 27.101 27.740 0.171 0.000 1.934 9 C HN 0.611 nan 8.230 nan 0.000 0.594 10 G N 1.354 110.112 108.800 -0.070 0.000 2.660 10 G HA2 -0.103 3.857 3.960 0.000 0.000 0.215 10 G HA3 -0.103 3.857 3.960 0.000 0.000 0.215 10 G C -3.179 171.658 174.900 -0.104 0.000 1.345 10 G CA -1.070 43.976 45.100 -0.089 0.000 0.877 10 G HN 0.129 nan 8.290 nan 0.000 0.549 11 P HA 0.410 nan 4.420 nan 0.000 0.267 11 P C -0.156 177.120 177.300 -0.041 0.000 1.209 11 P CA 0.325 63.362 63.100 -0.104 0.000 0.763 11 P CB 0.610 32.255 31.700 -0.092 0.000 0.816 12 R N 2.296 122.794 120.500 -0.002 0.000 2.740 12 R HA 0.383 4.723 4.340 0.000 0.000 0.273 12 R C -0.246 176.136 176.300 0.136 0.000 0.998 12 R CA -1.040 55.108 56.100 0.081 0.000 0.900 12 R CB 0.992 31.329 30.300 0.062 0.000 1.223 12 R HN 0.321 nan 8.270 nan 0.000 0.466 13 N N 1.950 120.713 118.700 0.104 0.000 2.441 13 N HA -0.053 4.687 4.740 0.000 0.000 0.251 13 N C 1.248 176.873 175.510 0.191 0.000 1.242 13 N CA 0.201 53.308 53.050 0.094 0.000 0.898 13 N CB 0.672 39.198 38.487 0.064 0.000 1.100 13 N HN 0.593 nan 8.380 nan 0.000 0.443 14 E N 1.117 121.383 120.200 0.111 0.000 2.130 14 E HA -0.305 4.045 4.350 0.000 0.000 0.196 14 E C 0.559 177.318 176.600 0.265 0.000 0.998 14 E CA 1.424 57.899 56.400 0.124 0.000 0.806 14 E CB -0.309 29.416 29.700 0.041 0.000 0.738 14 E HN 0.594 nan 8.360 nan 0.000 0.459 15 N N 1.021 119.825 118.700 0.173 0.000 2.575 15 N HA -0.119 4.621 4.740 0.000 0.000 0.192 15 N C 0.718 176.295 175.510 0.111 0.000 1.200 15 N CA 0.637 53.773 53.050 0.143 0.000 0.897 15 N CB 0.077 38.616 38.487 0.087 0.000 0.990 15 N HN 0.416 nan 8.380 nan 0.000 0.449 16 E N -0.999 119.266 120.200 0.110 0.000 2.474 16 E HA 0.174 4.524 4.350 0.000 0.000 0.195 16 E C -0.692 175.764 176.600 -0.240 0.000 1.039 16 E CA -0.015 56.332 56.400 -0.089 0.000 0.881 16 E CB 0.243 29.835 29.700 -0.181 0.000 0.970 16 E HN 0.267 nan 8.360 nan 0.000 0.486 17 F N 0.110 120.146 119.950 0.144 0.000 2.611 17 F HA 0.448 4.975 4.527 0.000 0.000 0.324 17 F C 0.143 176.073 175.800 0.216 0.000 1.061 17 F CA -1.036 57.078 58.000 0.189 0.000 0.954 17 F CB 1.508 40.626 39.000 0.197 0.000 1.301 17 F HN -0.460 nan 8.300 nan 0.000 0.482 18 K N 0.460 121.065 120.400 0.341 0.000 2.316 18 K HA 0.339 4.660 4.320 0.000 0.000 0.251 18 K C -1.698 174.947 176.600 0.074 0.000 0.934 18 K CA -0.998 55.390 56.287 0.168 0.000 0.802 18 K CB 2.201 34.703 32.500 0.003 0.000 1.171 18 K HN 0.500 nan 8.250 nan 0.000 0.426 19 Y N 0.219 120.376 120.300 -0.237 0.000 2.359 19 Y HA 0.251 4.802 4.550 0.000 0.000 0.330 19 Y C 0.964 176.606 175.900 -0.431 0.000 1.143 19 Y CA 0.255 57.962 58.100 -0.656 0.000 1.318 19 Y CB 1.295 39.385 38.460 -0.616 0.000 1.234 19 Y HN 0.794 nan 8.280 nan 0.000 0.522 20 G N 2.826 111.066 108.800 -0.933 0.000 3.519 20 G HA2 0.432 4.392 3.960 0.000 0.000 0.269 20 G HA3 0.432 4.392 3.960 0.000 0.000 0.269 20 G C 0.574 175.125 174.900 -0.582 0.000 1.028 20 G CA 0.195 45.037 45.100 -0.430 0.000 0.809 20 G HN 1.273 nan 8.290 nan 0.000 0.521 21 G N 0.604 108.648 108.800 -1.260 0.000 2.645 21 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 21 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 21 G C 0.070 174.698 174.900 -0.454 0.000 1.322 21 G CA 0.000 44.674 45.100 -0.710 0.000 0.898 21 G HN 0.716 nan 8.290 nan 0.000 0.573 22 E N 0.459 120.585 120.200 -0.124 0.000 2.481 22 E HA 0.423 4.773 4.350 0.000 0.000 0.263 22 E C 0.823 177.242 176.600 -0.302 0.000 0.992 22 E CA 0.212 56.476 56.400 -0.226 0.000 0.938 22 E CB 0.230 29.971 29.700 0.069 0.000 0.933 22 E HN 1.237 nan 8.360 nan 0.000 0.453 23 A N 3.786 126.356 122.820 -0.417 0.000 2.256 23 A HA 0.347 4.667 4.320 0.000 0.000 0.318 23 A C -0.377 177.019 177.584 -0.314 0.000 1.103 23 A CA -0.202 51.560 52.037 -0.457 0.000 0.860 23 A CB 0.461 19.038 19.000 -0.706 0.000 1.182 23 A HN 1.006 nan 8.150 nan 0.000 0.501 24 H N -1.884 117.169 119.070 -0.029 0.000 2.903 24 H HA -0.127 4.429 4.556 0.000 0.000 0.285 24 H C -0.634 174.705 175.328 0.019 0.000 1.231 24 H CA 0.758 56.813 56.048 0.012 0.000 1.135 24 H CB -2.347 27.434 29.762 0.032 0.000 1.328 24 H HN 0.367 nan 8.280 nan 0.000 0.388 25 V N 0.446 120.405 119.914 0.075 0.000 2.239 25 V HA 0.591 4.711 4.120 0.000 0.000 0.267 25 V C 0.964 177.143 176.094 0.141 0.000 1.056 25 V CA -0.043 62.318 62.300 0.102 0.000 0.830 25 V CB 1.183 33.042 31.823 0.059 0.000 1.090 25 V HN 0.572 nan 8.190 nan 0.000 0.459 26 A N 3.620 126.519 122.820 0.132 0.000 2.351 26 A HA 0.541 4.861 4.320 0.000 0.000 0.257 26 A C -0.447 177.210 177.584 0.121 0.000 1.087 26 A CA -0.272 51.839 52.037 0.123 0.000 0.798 26 A CB 0.210 19.256 19.000 0.077 0.000 1.033 26 A HN 0.703 nan 8.150 nan 0.000 0.488 27 Y N 2.325 122.592 120.300 -0.054 0.000 2.610 27 Y HA 0.307 4.857 4.550 0.000 0.000 0.332 27 Y C -1.939 173.790 175.900 -0.285 0.000 1.201 27 Y CA -1.306 56.614 58.100 -0.299 0.000 1.465 27 Y CB 0.017 38.392 38.460 -0.140 0.000 1.283 27 Y HN 0.482 nan 8.280 nan 0.000 0.563 28 P HA -0.045 nan 4.420 nan 0.000 0.262 28 P C 0.277 177.343 177.300 -0.390 0.000 1.182 28 P CA 0.307 63.088 63.100 -0.531 0.000 0.761 28 P CB 0.759 32.153 31.700 -0.510 0.000 0.795 29 E N 2.400 122.490 120.200 -0.184 0.000 2.130 29 E HA -0.209 4.141 4.350 0.000 0.000 0.196 29 E C 0.138 176.670 176.600 -0.113 0.000 0.998 29 E CA 1.606 57.947 56.400 -0.097 0.000 0.806 29 E CB -0.189 29.474 29.700 -0.061 0.000 0.738 29 E HN 0.411 nan 8.360 nan 0.000 0.459 30 D N -2.232 118.069 120.400 -0.164 0.000 2.337 30 D HA 0.198 4.838 4.640 0.000 0.000 0.238 30 D C -2.296 173.870 176.300 -0.224 0.000 1.331 30 D CA -1.663 52.241 54.000 -0.160 0.000 0.967 30 D CB 1.241 41.977 40.800 -0.106 0.000 1.382 30 D HN -0.200 nan 8.370 nan 0.000 0.549 31 P HA -0.137 nan 4.420 nan 0.000 0.216 31 P C 0.976 178.027 177.300 -0.415 0.000 1.150 31 P CA 0.890 63.705 63.100 -0.476 0.000 0.843 31 P CB 0.246 31.512 31.700 -0.723 0.000 0.787 32 N N -0.595 117.919 118.700 -0.309 0.000 2.364 32 N HA -0.084 4.656 4.740 0.000 0.000 0.183 32 N C 1.478 176.889 175.510 -0.165 0.000 1.022 32 N CA 1.247 54.156 53.050 -0.234 0.000 0.883 32 N CB -0.546 37.839 38.487 -0.170 0.000 0.965 32 N HN 0.140 nan 8.380 nan 0.000 0.438 33 A N 0.531 123.264 122.820 -0.145 0.000 2.208 33 A HA 0.167 4.487 4.320 0.000 0.000 0.209 33 A C 0.976 178.512 177.584 -0.079 0.000 1.161 33 A CA 0.056 52.035 52.037 -0.097 0.000 0.782 33 A CB -0.014 18.935 19.000 -0.084 0.000 0.816 33 A HN 0.110 nan 8.150 nan 0.000 0.477 34 L N 1.046 122.213 121.223 -0.093 0.000 2.343 34 L HA 0.321 4.661 4.340 0.000 0.000 0.275 34 L C 0.910 177.771 176.870 -0.016 0.000 1.056 34 L CA -0.656 54.166 54.840 -0.031 0.000 0.804 34 L CB 1.683 43.762 42.059 0.032 0.000 1.203 34 L HN 0.355 nan 8.230 nan 0.000 0.440 35 S N -0.171 115.542 115.700 0.021 0.000 2.608 35 S HA 0.069 4.539 4.470 0.000 0.000 0.261 35 S C 0.510 175.164 174.600 0.090 0.000 1.314 35 S CA -0.620 57.598 58.200 0.031 0.000 0.992 35 S CB 1.006 64.222 63.200 0.028 0.000 0.935 35 S HN 0.596 nan 8.310 nan 0.000 0.564 36 D N 0.362 120.817 120.400 0.091 0.000 2.178 36 D HA -0.062 4.578 4.640 0.000 0.000 0.201 36 D C 1.749 178.164 176.300 0.190 0.000 0.980 36 D CA 1.198 55.296 54.000 0.164 0.000 0.842 36 D CB -0.182 40.693 40.800 0.124 0.000 0.948 36 D HN 0.695 nan 8.370 nan 0.000 0.472 37 K N 0.766 121.235 120.400 0.114 0.000 2.025 37 K HA -0.122 4.198 4.320 0.000 0.000 0.207 37 K C 1.781 178.418 176.600 0.062 0.000 1.049 37 K CA 1.066 57.397 56.287 0.073 0.000 0.933 37 K CB 0.114 32.629 32.500 0.025 0.000 0.714 37 K HN 0.065 nan 8.250 nan 0.000 0.438 38 E N -0.181 120.065 120.200 0.078 0.000 2.110 38 E HA -0.223 4.127 4.350 0.000 0.000 0.193 38 E C 1.734 178.434 176.600 0.166 0.000 0.988 38 E CA 1.131 57.578 56.400 0.077 0.000 0.804 38 E CB -0.243 29.499 29.700 0.070 0.000 0.745 38 E HN 0.525 nan 8.360 nan 0.000 0.458 39 W N 1.682 122.987 121.300 0.008 0.000 2.402 39 W HA -0.182 4.478 4.660 0.000 0.000 0.286 39 W C 2.363 178.926 176.519 0.073 0.000 1.221 39 W CA 1.575 58.940 57.345 0.034 0.000 1.257 39 W CB 0.075 29.546 29.460 0.019 0.000 1.120 39 W HN 0.133 nan 8.180 nan 0.000 0.551 40 S N 0.824 116.590 115.700 0.111 0.000 2.402 40 S HA -0.193 4.278 4.470 0.000 0.000 0.229 40 S C 1.713 176.383 174.600 0.116 0.000 1.021 40 S CA 0.998 59.266 58.200 0.114 0.000 0.974 40 S CB -0.403 62.965 63.200 0.280 0.000 0.800 40 S HN 0.107 nan 8.310 nan 0.000 0.484 41 R N 0.437 120.949 120.500 0.019 0.000 2.075 41 R HA 0.092 4.433 4.340 0.000 0.000 0.232 41 R C 2.087 178.401 176.300 0.022 0.000 1.126 41 R CA 1.593 57.700 56.100 0.013 0.000 0.963 41 R CB -1.481 28.746 30.300 -0.122 0.000 0.858 41 R HN 0.676 nan 8.270 nan 0.000 0.435 42 Y N 0.543 120.717 120.300 -0.211 0.000 2.224 42 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 42 Y C 1.636 177.258 175.900 -0.464 0.000 1.146 42 Y CA 1.433 59.350 58.100 -0.306 0.000 1.182 42 Y CB -0.156 38.067 38.460 -0.394 0.000 0.983 42 Y HN -0.028 nan 8.280 nan 0.000 0.524 43 L N -1.650 119.050 121.223 -0.873 0.000 2.044 43 L HA -0.137 4.203 4.340 0.000 0.000 0.205 43 L C 1.196 177.397 176.870 -1.114 0.000 1.075 43 L CA 1.363 55.453 54.840 -1.250 0.000 0.747 43 L CB -0.349 40.678 42.059 -1.721 0.000 0.903 43 L HN 0.179 nan 8.230 nan 0.000 0.435 44 F N -3.182 116.678 119.950 -0.151 0.000 2.746 44 F HA 0.232 4.759 4.527 0.000 0.000 0.320 44 F C -0.074 175.590 175.800 -0.226 0.000 1.097 44 F CA -0.942 56.955 58.000 -0.171 0.000 1.195 44 F CB -0.058 38.832 39.000 -0.182 0.000 1.056 44 F HN -0.199 nan 8.300 nan 0.000 0.562 45 Y N 1.592 121.882 120.300 -0.018 0.000 2.331 45 Y HA 0.708 5.258 4.550 0.000 0.000 0.338 45 Y C 0.400 176.285 175.900 -0.024 0.000 0.992 45 Y CA -0.910 57.191 58.100 0.002 0.000 1.121 45 Y CB 1.026 39.496 38.460 0.017 0.000 1.184 45 Y HN -0.252 nan 8.280 nan 0.000 0.469 46 R N 1.035 121.604 120.500 0.115 0.000 2.739 46 R HA 0.437 4.777 4.340 0.000 0.000 0.271 46 R C -0.339 176.042 176.300 0.135 0.000 1.010 46 R CA -1.208 54.955 56.100 0.106 0.000 0.897 46 R CB 1.477 31.812 30.300 0.059 0.000 1.236 46 R HN 0.836 nan 8.270 nan 0.000 0.466 47 G N 0.396 109.317 108.800 0.202 0.000 2.544 47 G HA2 0.082 4.042 3.960 0.000 0.000 0.242 47 G HA3 0.082 4.042 3.960 0.000 0.000 0.242 47 G C 0.212 175.153 174.900 0.070 0.000 1.247 47 G CA 0.036 45.263 45.100 0.212 0.000 0.840 47 G HN 0.476 nan 8.290 nan 0.000 0.578 48 N N -0.650 117.994 118.700 -0.094 0.000 2.588 48 N HA 0.076 4.816 4.740 0.000 0.000 0.298 48 N C -0.049 175.263 175.510 -0.330 0.000 1.718 48 N CA -0.579 52.292 53.050 -0.299 0.000 0.888 48 N CB 0.330 38.727 38.487 -0.150 0.000 1.389 48 N HN 0.427 nan 8.380 nan 0.000 0.491 49 K N 1.073 121.242 120.400 -0.384 0.000 2.524 49 K HA -0.056 4.264 4.320 0.000 0.000 0.279 49 K C -0.031 176.453 176.600 -0.193 0.000 0.993 49 K CA 0.397 56.578 56.287 -0.177 0.000 1.030 49 K CB 0.395 32.935 32.500 0.067 0.000 0.891 49 K HN 0.131 nan 8.250 nan 0.000 0.488 50 K N 3.405 123.760 120.400 -0.074 0.000 2.290 50 K HA 0.390 4.710 4.320 0.000 0.000 0.250 50 K C -0.420 176.182 176.600 0.004 0.000 1.092 50 K CA 0.173 56.433 56.287 -0.045 0.000 1.006 50 K CB -0.124 32.357 32.500 -0.032 0.000 1.549 50 K HN 0.868 nan 8.250 nan 0.000 0.436 51 G N 2.685 111.503 108.800 0.030 0.000 2.334 51 G HA2 -0.004 3.956 3.960 0.000 0.000 0.249 51 G HA3 -0.004 3.956 3.960 0.000 0.000 0.249 51 G C -1.011 173.960 174.900 0.119 0.000 1.327 51 G CA -1.074 44.065 45.100 0.064 0.000 0.979 51 G HN 0.368 nan 8.290 nan 0.000 0.471 52 I N 1.427 122.073 120.570 0.126 0.000 2.671 52 I HA 0.274 4.444 4.170 0.000 0.000 0.285 52 I C -0.307 175.966 176.117 0.260 0.000 1.148 52 I CA 0.441 61.838 61.300 0.161 0.000 1.386 52 I CB -0.079 37.994 38.000 0.122 0.000 1.406 52 I HN 0.354 nan 8.210 nan 0.000 0.540 53 F N 6.785 126.783 119.950 0.080 0.000 2.495 53 F HA 0.659 5.186 4.527 0.000 0.000 0.327 53 F C 0.051 175.930 175.800 0.132 0.000 1.103 53 F CA -1.199 56.857 58.000 0.093 0.000 0.949 53 F CB 1.459 40.505 39.000 0.076 0.000 1.142 53 F HN 0.417 nan 8.300 nan 0.000 0.457 54 A N 6.155 128.737 122.820 -0.397 0.000 2.343 54 A HA 0.515 4.836 4.320 0.000 0.000 0.305 54 A C -0.448 176.700 177.584 -0.728 0.000 1.308 54 A CA -0.339 51.522 52.037 -0.294 0.000 0.949 54 A CB -0.434 18.546 19.000 -0.032 0.000 1.148 54 A HN 0.822 nan 8.150 nan 0.000 0.545 55 E N 2.521 122.471 120.200 -0.417 0.000 2.370 55 E HA 0.770 5.120 4.350 0.000 0.000 0.259 55 E C -0.817 175.559 176.600 -0.373 0.000 0.947 55 E CA -1.203 54.927 56.400 -0.450 0.000 0.809 55 E CB 1.394 30.995 29.700 -0.166 0.000 1.300 55 E HN 0.564 nan 8.360 nan 0.000 0.419 56 R N -0.122 120.041 120.500 -0.562 0.000 2.740 56 R HA 0.541 4.881 4.340 0.000 0.000 0.282 56 R C -1.379 174.475 176.300 -0.743 0.000 0.969 56 R CA -0.713 55.109 56.100 -0.463 0.000 0.918 56 R CB 1.521 31.700 30.300 -0.202 0.000 1.175 56 R HN 0.539 nan 8.270 nan 0.000 0.464 57 W N 0.586 121.432 121.300 -0.755 0.000 3.107 57 W HA 0.542 5.202 4.660 0.000 0.000 0.331 57 W C -1.138 174.747 176.519 -1.056 0.000 1.204 57 W CA -0.761 56.068 57.345 -0.860 0.000 1.184 57 W CB 2.014 30.903 29.460 -0.952 0.000 1.421 57 W HN 0.190 nan 8.180 nan 0.000 0.544 58 V N 2.078 121.699 119.914 -0.489 0.000 2.577 58 V HA 0.322 4.442 4.120 0.000 0.000 0.303 58 V C -0.629 175.507 176.094 0.071 0.000 1.042 58 V CA -0.669 61.301 62.300 -0.550 0.000 0.872 58 V CB 1.400 32.414 31.823 -1.348 0.000 0.998 58 V HN 0.724 nan 8.190 nan 0.000 0.423 59 H N 4.843 123.979 119.070 0.111 0.000 3.268 59 H HA 0.140 4.696 4.556 0.000 0.000 0.213 59 H C 1.508 176.711 175.328 -0.208 0.000 1.858 59 H CA 0.218 56.175 56.048 -0.152 0.000 1.386 59 H CB 0.494 30.215 29.762 -0.068 0.000 1.734 59 H HN 0.950 nan 8.280 nan 0.000 0.612 60 S N 0.573 116.227 115.700 -0.077 0.000 2.419 60 S HA -0.144 4.327 4.470 0.000 0.000 0.235 60 S C 2.087 176.585 174.600 -0.169 0.000 1.019 60 S CA 0.891 59.028 58.200 -0.106 0.000 0.982 60 S CB -0.033 63.132 63.200 -0.058 0.000 0.789 60 S HN 0.597 nan 8.310 nan 0.000 0.490 61 G N 0.106 108.767 108.800 -0.231 0.000 3.141 61 G HA2 0.552 4.512 3.960 0.000 0.000 0.218 61 G HA3 0.552 4.512 3.960 0.000 0.000 0.218 61 G C 0.512 175.130 174.900 -0.470 0.000 1.170 61 G CA 0.177 45.124 45.100 -0.254 0.000 0.769 61 G HN 0.703 nan 8.290 nan 0.000 0.546 62 G N -0.316 107.986 108.800 -0.830 0.000 3.190 62 G HA2 0.141 4.101 3.960 0.000 0.000 0.191 62 G HA3 0.141 4.101 3.960 0.000 0.000 0.191 62 G C 1.531 176.115 174.900 -0.527 0.000 1.523 62 G CA 0.687 45.186 45.100 -1.001 0.000 0.842 62 G HN 0.545 nan 8.290 nan 0.000 0.782 63 C N 0.058 119.102 119.300 -0.427 0.000 2.500 63 C HA 0.426 4.886 4.460 0.000 0.000 0.273 63 C C 1.608 176.572 174.990 -0.043 0.000 1.428 63 C CA 0.363 59.312 59.018 -0.114 0.000 1.766 63 C CB -1.285 26.469 27.740 0.022 0.000 1.817 63 C HN 0.662 nan 8.230 nan 0.000 0.543 64 R N -0.240 120.216 120.500 -0.073 0.000 3.758 64 R HA -0.127 4.213 4.340 0.000 0.000 0.299 64 R C -0.696 175.662 176.300 0.097 0.000 1.182 64 R CA 0.846 56.944 56.100 -0.003 0.000 0.809 64 R CB -1.452 28.845 30.300 -0.006 0.000 1.249 64 R HN 0.587 nan 8.270 nan 0.000 0.497 65 K N 0.104 120.603 120.400 0.165 0.000 2.110 65 K HA 0.263 4.583 4.320 0.000 0.000 0.263 65 K C 0.003 176.780 176.600 0.295 0.000 0.975 65 K CA -0.378 56.064 56.287 0.259 0.000 0.895 65 K CB 0.690 33.340 32.500 0.250 0.000 1.060 65 K HN -0.017 nan 8.250 nan 0.000 0.448 66 W N 3.003 124.408 121.300 0.174 0.000 2.376 66 W HA 0.362 5.022 4.660 0.000 0.000 0.322 66 W C 0.203 176.831 176.519 0.182 0.000 1.160 66 W CA -0.110 57.291 57.345 0.094 0.000 1.218 66 W CB 0.446 29.905 29.460 -0.002 0.000 1.205 66 W HN 0.492 nan 8.180 nan 0.000 0.559 67 F N 0.505 120.579 119.950 0.206 0.000 2.711 67 F HA 0.583 5.110 4.527 0.000 0.000 0.313 67 F C -0.750 175.027 175.800 -0.039 0.000 1.141 67 F CA -1.509 56.529 58.000 0.063 0.000 0.941 67 F CB 0.872 39.893 39.000 0.035 0.000 1.349 67 F HN 0.150 nan 8.300 nan 0.000 0.464 68 N N 0.634 119.285 118.700 -0.082 0.000 2.459 68 N HA 0.832 5.572 4.740 0.000 0.000 0.288 68 N C -1.352 174.023 175.510 -0.226 0.000 1.186 68 N CA -0.542 52.233 53.050 -0.459 0.000 0.917 68 N CB 1.982 39.741 38.487 -1.213 0.000 1.219 68 N HN 1.049 nan 8.380 nan 0.000 0.525 69 A N 0.382 123.186 122.820 -0.027 0.000 2.604 69 A HA 0.582 4.902 4.320 0.000 0.000 0.295 69 A C -1.608 176.213 177.584 0.395 0.000 1.067 69 A CA -0.622 51.631 52.037 0.360 0.000 0.683 69 A CB 0.989 20.354 19.000 0.609 0.000 1.281 69 A HN 0.484 nan 8.150 nan 0.000 0.407 70 L N 1.602 123.088 121.223 0.439 0.000 2.287 70 L HA 0.725 5.065 4.340 0.000 0.000 0.287 70 L C 0.217 177.226 176.870 0.231 0.000 1.022 70 L CA -0.383 54.638 54.840 0.302 0.000 0.814 70 L CB 1.489 43.704 42.059 0.259 0.000 1.217 70 L HN 0.832 nan 8.230 nan 0.000 0.420 71 R N 1.998 122.582 120.500 0.141 0.000 2.651 71 R HA 0.239 4.579 4.340 0.000 0.000 0.278 71 R C -1.297 175.038 176.300 0.058 0.000 1.010 71 R CA -0.735 55.338 56.100 -0.045 0.000 0.896 71 R CB 2.114 32.191 30.300 -0.372 0.000 1.211 71 R HN 0.510 nan 8.270 nan 0.000 0.456 72 D N 2.524 122.941 120.400 0.030 0.000 2.339 72 D HA -0.007 4.633 4.640 0.000 0.000 0.256 72 D C 0.745 177.107 176.300 0.104 0.000 1.214 72 D CA 0.193 54.237 54.000 0.075 0.000 0.877 72 D CB 1.602 42.434 40.800 0.054 0.000 1.111 72 D HN 0.680 nan 8.370 nan 0.000 0.478 73 T N 0.495 115.116 114.554 0.112 0.000 3.163 73 T HA -0.012 4.338 4.350 0.000 0.000 0.260 73 T C 1.567 176.388 174.700 0.202 0.000 1.156 73 T CA 0.252 62.426 62.100 0.124 0.000 1.072 73 T CB 0.171 69.038 68.868 -0.002 0.000 0.937 73 T HN 0.204 nan 8.240 nan 0.000 0.528 74 V N 1.538 121.521 119.914 0.115 0.000 2.690 74 V HA 0.053 4.173 4.120 0.000 0.000 0.240 74 V C 2.828 178.831 176.094 -0.152 0.000 1.078 74 V CA 1.238 63.544 62.300 0.011 0.000 1.102 74 V CB -0.027 31.786 31.823 -0.017 0.000 0.800 74 V HN 0.677 nan 8.190 nan 0.000 0.479 75 S N -1.972 113.675 115.700 -0.087 0.000 2.524 75 S HA -0.016 4.454 4.470 0.000 0.000 0.216 75 S C 1.038 175.578 174.600 -0.099 0.000 0.987 75 S CA 0.143 58.241 58.200 -0.170 0.000 0.909 75 S CB -0.103 63.059 63.200 -0.064 0.000 0.781 75 S HN 0.477 nan 8.310 nan 0.000 0.521 76 Y N 0.428 120.689 120.300 -0.065 0.000 4.907 76 Y HA -0.181 4.369 4.550 0.000 0.000 0.246 76 Y C 0.297 176.098 175.900 -0.166 0.000 0.968 76 Y CA 0.312 58.343 58.100 -0.115 0.000 1.961 76 Y CB -2.437 35.986 38.460 -0.061 0.000 1.487 76 Y HN 0.633 nan 8.280 nan 0.000 0.575 77 E N 0.625 120.852 120.200 0.045 0.000 2.290 77 E HA 0.297 4.647 4.350 0.000 0.000 0.277 77 E C -0.365 176.223 176.600 -0.019 0.000 1.035 77 E CA -0.353 56.075 56.400 0.045 0.000 0.873 77 E CB 0.338 30.073 29.700 0.059 0.000 1.029 77 E HN 0.069 nan 8.360 nan 0.000 0.419 78 F N 3.805 123.800 119.950 0.074 0.000 2.443 78 F HA 0.121 4.648 4.527 0.000 0.000 0.353 78 F C 1.441 177.285 175.800 0.072 0.000 1.101 78 F CA -0.132 57.912 58.000 0.074 0.000 1.226 78 F CB 0.961 39.973 39.000 0.020 0.000 1.140 78 F HN 0.410 nan 8.300 nan 0.000 0.557 79 K N 1.950 122.500 120.400 0.249 0.000 2.370 79 K HA 0.512 4.832 4.320 0.000 0.000 0.194 79 K C -0.040 176.668 176.600 0.180 0.000 1.070 79 K CA 0.343 56.734 56.287 0.173 0.000 0.998 79 K CB 0.603 33.182 32.500 0.132 0.000 0.911 79 K HN 0.600 nan 8.250 nan 0.000 0.533 80 A N 0.039 123.011 122.820 0.252 0.000 2.583 80 A HA 0.577 4.897 4.320 0.000 0.000 0.292 80 A C -1.611 176.174 177.584 0.336 0.000 1.045 80 A CA -0.624 51.554 52.037 0.234 0.000 0.672 80 A CB 1.224 20.334 19.000 0.183 0.000 1.283 80 A HN -0.159 nan 8.150 nan 0.000 0.419 81 V N 1.411 121.494 119.914 0.282 0.000 2.760 81 V HA 0.762 4.882 4.120 0.000 0.000 0.309 81 V C -1.146 175.162 176.094 0.358 0.000 1.077 81 V CA -0.417 62.051 62.300 0.280 0.000 0.910 81 V CB 1.500 33.327 31.823 0.005 0.000 1.008 81 V HN 1.244 nan 8.190 nan 0.000 0.424 82 Y N 1.548 121.946 120.300 0.164 0.000 2.571 82 Y HA 0.797 5.347 4.550 0.000 0.000 0.341 82 Y C -0.183 175.833 175.900 0.193 0.000 1.076 82 Y CA -1.502 56.680 58.100 0.136 0.000 1.029 82 Y CB 1.326 39.866 38.460 0.133 0.000 1.308 82 Y HN 0.439 nan 8.280 nan 0.000 0.461 83 R N 1.347 121.986 120.500 0.233 0.000 2.707 83 R HA 0.594 4.934 4.340 0.000 0.000 0.270 83 R C -0.125 176.279 176.300 0.173 0.000 1.083 83 R CA -0.147 56.062 56.100 0.181 0.000 1.182 83 R CB 0.609 30.999 30.300 0.151 0.000 1.084 83 R HN 0.867 nan 8.270 nan 0.000 0.528 84 A N 0.660 123.577 122.820 0.163 0.000 2.462 84 A HA 0.409 4.730 4.320 0.000 0.000 0.243 84 A C 1.263 178.931 177.584 0.141 0.000 1.076 84 A CA 0.652 52.769 52.037 0.133 0.000 0.773 84 A CB -0.166 18.913 19.000 0.133 0.000 1.010 84 A HN 0.877 nan 8.150 nan 0.000 0.493 85 G N 1.136 110.025 108.800 0.149 0.000 2.299 85 G HA2 -0.209 3.751 3.960 0.000 0.000 0.237 85 G HA3 -0.209 3.751 3.960 0.000 0.000 0.237 85 G C 0.128 175.128 174.900 0.167 0.000 1.027 85 G CA 0.410 45.592 45.100 0.136 0.000 0.619 85 G HN 0.885 nan 8.290 nan 0.000 0.513 86 E N 1.201 121.536 120.200 0.226 0.000 2.366 86 E HA 0.562 4.912 4.350 0.000 0.000 0.266 86 E C 0.674 177.444 176.600 0.283 0.000 1.051 86 E CA -0.053 56.487 56.400 0.235 0.000 0.884 86 E CB 1.184 31.049 29.700 0.275 0.000 1.006 86 E HN 0.707 nan 8.360 nan 0.000 0.417 87 A N 2.901 125.793 122.820 0.121 0.000 2.407 87 A HA 0.081 4.401 4.320 0.000 0.000 0.248 87 A C 0.387 177.910 177.584 -0.100 0.000 1.082 87 A CA -0.245 51.799 52.037 0.012 0.000 0.785 87 A CB 0.263 19.236 19.000 -0.045 0.000 1.020 87 A HN 0.708 nan 8.150 nan 0.000 0.489 88 R N 3.052 123.441 120.500 -0.185 0.000 2.480 88 R HA 0.113 4.453 4.340 0.000 0.000 0.303 88 R C -2.039 174.047 176.300 -0.355 0.000 0.985 88 R CA -0.814 55.087 56.100 -0.332 0.000 1.051 88 R CB 0.100 30.337 30.300 -0.105 0.000 0.935 88 R HN 0.578 nan 8.270 nan 0.000 0.410 89 P HA 0.027 nan 4.420 nan 0.000 0.272 89 P C -1.444 175.769 177.300 -0.147 0.000 1.230 89 P CA -0.196 62.741 63.100 -0.271 0.000 0.788 89 P CB 0.814 32.347 31.700 -0.278 0.000 0.949 90 Q N 1.171 120.920 119.800 -0.086 0.000 2.400 90 Q HA 0.411 4.752 4.340 0.000 0.000 0.255 90 Q C 0.112 176.098 176.000 -0.023 0.000 1.008 90 Q CA -0.329 55.447 55.803 -0.044 0.000 0.841 90 Q CB 0.807 29.524 28.738 -0.034 0.000 1.220 90 Q HN 0.343 nan 8.270 nan 0.000 0.474 91 L N 0.000 121.219 121.223 -0.006 0.000 2.949 91 L HA 0.000 4.340 4.340 0.000 0.000 0.249 91 L CA 0.000 54.846 54.840 0.009 0.000 0.813 91 L CB 0.000 42.075 42.059 0.027 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502