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 1gqm_1_E DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.670 174.700 -0.049 0.000 1.109 1 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 2 K N -0.259 120.107 120.400 -0.056 0.000 2.032 2 K HA -0.030 4.309 4.320 0.033 0.000 0.209 2 K C 2.070 178.595 176.600 -0.126 0.000 1.048 2 K CA 1.573 57.779 56.287 -0.135 0.000 0.927 2 K CB -0.407 32.037 32.500 -0.093 0.000 0.712 2 K HN 0.432 nan 8.250 nan 0.000 0.441 3 L N 2.101 123.331 121.223 0.012 0.000 2.013 3 L HA -0.231 4.128 4.340 0.033 0.000 0.212 3 L C 1.837 178.743 176.870 0.060 0.000 1.073 3 L CA 1.862 56.756 54.840 0.090 0.000 0.753 3 L CB -0.361 41.748 42.059 0.084 0.000 0.890 3 L HN 0.168 nan 8.230 nan 0.000 0.432 4 E N -0.597 119.615 120.200 0.020 0.000 2.085 4 E HA -0.258 4.112 4.350 0.033 0.000 0.194 4 E C 2.059 178.661 176.600 0.003 0.000 0.994 4 E CA 1.663 58.075 56.400 0.020 0.000 0.801 4 E CB -0.140 29.567 29.700 0.011 0.000 0.743 4 E HN 0.621 nan 8.360 nan 0.000 0.453 5 E N -0.279 119.881 120.200 -0.066 0.000 2.110 5 E HA -0.195 4.174 4.350 0.033 0.000 0.193 5 E C 2.037 178.599 176.600 -0.064 0.000 0.988 5 E CA 0.883 57.224 56.400 -0.100 0.000 0.804 5 E CB -0.050 29.541 29.700 -0.182 0.000 0.745 5 E HN 0.378 nan 8.360 nan 0.000 0.458 6 H N 0.472 119.572 119.070 0.049 0.000 2.363 6 H HA -0.029 4.547 4.556 0.032 0.000 0.301 6 H C 2.336 177.708 175.328 0.074 0.000 1.074 6 H CA 0.828 56.912 56.048 0.060 0.000 1.354 6 H CB -0.245 29.550 29.762 0.056 0.000 1.397 6 H HN 0.147 nan 8.280 nan 0.000 0.516 7 L N 0.525 121.864 121.223 0.194 0.000 1.989 7 L HA -0.193 4.167 4.340 0.033 0.000 0.211 7 L C 2.596 179.549 176.870 0.138 0.000 1.071 7 L CA 1.528 56.461 54.840 0.154 0.000 0.749 7 L CB -0.497 41.633 42.059 0.118 0.000 0.890 7 L HN 0.288 nan 8.230 nan 0.000 0.431 8 E N 0.181 120.440 120.200 0.097 0.000 2.130 8 E HA -0.218 4.151 4.350 0.033 0.000 0.196 8 E C 2.087 178.748 176.600 0.100 0.000 0.998 8 E CA 1.205 57.650 56.400 0.076 0.000 0.806 8 E CB -0.128 29.601 29.700 0.047 0.000 0.738 8 E HN 0.537 nan 8.360 nan 0.000 0.459 9 G N 1.401 110.276 108.800 0.124 0.000 2.459 9 G HA2 -0.270 3.710 3.960 0.033 0.000 0.217 9 G HA3 -0.270 3.710 3.960 0.033 0.000 0.217 9 G C 1.597 176.600 174.900 0.170 0.000 1.183 9 G CA 0.989 46.177 45.100 0.147 0.000 0.776 9 G HN 0.250 nan 8.290 nan 0.000 0.552 10 I N 0.299 120.988 120.570 0.198 0.000 2.208 10 I HA -0.175 4.015 4.170 0.033 0.000 0.245 10 I C 2.763 179.036 176.117 0.259 0.000 1.097 10 I CA 0.547 61.998 61.300 0.253 0.000 1.363 10 I CB -0.176 37.981 38.000 0.263 0.000 1.051 10 I HN 0.044 nan 8.210 nan 0.000 0.413 11 V N 1.029 121.051 119.914 0.180 0.000 2.427 11 V HA -0.236 3.904 4.120 0.033 0.000 0.248 11 V C 2.114 178.209 176.094 0.002 0.000 1.051 11 V CA 1.742 64.063 62.300 0.035 0.000 1.048 11 V CB -0.787 30.971 31.823 -0.109 0.000 0.666 11 V HN 0.447 nan 8.190 nan 0.000 0.456 12 N N 0.146 118.902 118.700 0.092 0.000 2.120 12 N HA -0.111 4.649 4.740 0.033 0.000 0.188 12 N C 1.637 177.230 175.510 0.138 0.000 1.024 12 N CA 1.353 54.477 53.050 0.124 0.000 0.852 12 N CB -0.372 38.178 38.487 0.104 0.000 1.003 12 N HN 0.348 nan 8.380 nan 0.000 0.424 13 I N 0.464 121.138 120.570 0.172 0.000 2.226 13 I HA -0.210 3.980 4.170 0.033 0.000 0.245 13 I C 2.028 178.298 176.117 0.254 0.000 1.100 13 I CA 0.687 62.131 61.300 0.239 0.000 1.374 13 I CB -0.440 37.722 38.000 0.271 0.000 1.057 13 I HN 0.019 nan 8.210 nan 0.000 0.413 14 F N 1.044 120.959 119.950 -0.059 0.000 2.069 14 F HA -0.318 4.227 4.527 0.029 0.000 0.298 14 F C 2.650 178.409 175.800 -0.068 0.000 1.113 14 F CA 2.136 59.967 58.000 -0.281 0.000 1.214 14 F CB -0.658 37.985 39.000 -0.595 0.000 0.978 14 F HN 0.185 nan 8.300 nan 0.000 0.474 15 H N -1.084 118.020 119.070 0.056 0.000 2.421 15 H HA -0.173 4.401 4.556 0.031 0.000 0.298 15 H C 2.238 177.483 175.328 -0.138 0.000 1.087 15 H CA 1.108 57.114 56.048 -0.069 0.000 1.330 15 H CB -0.218 29.557 29.762 0.021 0.000 1.388 15 H HN 0.419 nan 8.280 nan 0.000 0.526 16 Q N -0.050 119.760 119.800 0.016 0.000 2.197 16 Q HA -0.213 4.147 4.340 0.033 0.000 0.207 16 Q C 0.967 176.766 176.000 -0.335 0.000 0.984 16 Q CA 1.658 57.362 55.803 -0.165 0.000 0.869 16 Q CB 0.113 28.756 28.738 -0.159 0.000 0.906 16 Q HN 0.609 nan 8.270 nan 0.000 0.426 17 Y N -1.560 118.652 120.300 -0.146 0.000 2.479 17 Y HA 0.017 4.585 4.550 0.031 0.000 0.283 17 Y C 2.658 178.438 175.900 -0.199 0.000 1.109 17 Y CA 0.674 58.680 58.100 -0.157 0.000 1.239 17 Y CB 0.171 38.541 38.460 -0.148 0.000 1.108 17 Y HN 0.208 nan 8.280 nan 0.000 0.548 18 S N -0.089 115.510 115.700 -0.169 0.000 2.406 18 S HA -0.133 4.357 4.470 0.033 0.000 0.228 18 S C 1.838 176.420 174.600 -0.031 0.000 1.020 18 S CA 1.175 59.274 58.200 -0.169 0.000 0.965 18 S CB -1.213 61.780 63.200 -0.346 0.000 0.798 18 S HN 0.248 nan 8.310 nan 0.000 0.488 19 V N 0.019 119.869 119.914 -0.108 0.000 3.078 19 V HA 0.049 4.189 4.120 0.033 0.000 0.265 19 V C 2.465 178.465 176.094 -0.157 0.000 1.122 19 V CA 1.181 63.334 62.300 -0.244 0.000 1.141 19 V CB -1.251 30.259 31.823 -0.521 0.000 0.735 19 V HN 0.324 nan 8.190 nan 0.000 0.498 20 R N 0.645 121.091 120.500 -0.090 0.000 2.073 20 R HA 0.045 4.404 4.340 0.033 0.000 0.234 20 R C 0.721 177.032 176.300 0.018 0.000 1.134 20 R CA 1.176 57.240 56.100 -0.058 0.000 0.952 20 R CB -0.028 30.244 30.300 -0.047 0.000 0.850 20 R HN 0.451 nan 8.270 nan 0.000 0.433 21 K N -0.986 119.445 120.400 0.052 0.000 2.482 21 K HA 0.317 4.656 4.320 0.033 0.000 0.257 21 K C 0.076 176.711 176.600 0.058 0.000 0.969 21 K CA 0.054 56.372 56.287 0.051 0.000 0.842 21 K CB 2.220 34.727 32.500 0.013 0.000 1.359 21 K HN 0.248 nan 8.250 nan 0.000 0.441 22 G N 1.408 110.201 108.800 -0.011 0.000 2.582 22 G HA2 -0.277 3.702 3.960 0.033 0.000 0.300 22 G HA3 -0.277 3.702 3.960 0.033 0.000 0.300 22 G C -0.267 174.583 174.900 -0.083 0.000 1.300 22 G CA 0.014 45.026 45.100 -0.146 0.000 0.959 22 G HN 0.702 nan 8.290 nan 0.000 0.548 23 H N 0.327 119.430 119.070 0.055 0.000 2.897 23 H HA 0.182 4.749 4.556 0.018 0.000 0.347 23 H C 1.342 176.780 175.328 0.183 0.000 1.068 23 H CA 0.039 56.107 56.048 0.033 0.000 1.426 23 H CB 0.241 30.022 29.762 0.032 0.000 1.410 23 H HN 0.313 nan 8.280 nan 0.000 0.597 24 F N 0.567 120.590 119.950 0.121 0.000 2.365 24 F HA -0.102 4.447 4.527 0.036 0.000 0.300 24 F C 1.877 177.719 175.800 0.071 0.000 1.090 24 F CA 0.673 58.700 58.000 0.045 0.000 1.408 24 F CB -0.080 38.917 39.000 -0.004 0.000 1.060 24 F HN 0.497 nan 8.300 nan 0.000 0.534 25 D N -0.383 120.207 120.400 0.318 0.000 2.369 25 D HA 0.047 4.707 4.640 0.033 0.000 0.211 25 D C 0.337 176.864 176.300 0.379 0.000 1.077 25 D CA 0.488 54.685 54.000 0.329 0.000 0.842 25 D CB 0.616 41.574 40.800 0.264 0.000 0.947 25 D HN 0.262 nan 8.370 nan 0.000 0.509 26 T N -2.308 112.414 114.554 0.280 0.000 2.903 26 T HA 0.561 4.931 4.350 0.033 0.000 0.299 26 T C -0.309 174.475 174.700 0.141 0.000 1.093 26 T CA -0.831 61.436 62.100 0.278 0.000 1.002 26 T CB 1.889 70.929 68.868 0.287 0.000 1.127 26 T HN -0.144 nan 8.240 nan 0.000 0.488 27 L N 3.116 124.421 121.223 0.136 0.000 2.276 27 L HA 0.521 4.881 4.340 0.033 0.000 0.286 27 L C 1.083 178.064 176.870 0.185 0.000 1.061 27 L CA -0.736 54.158 54.840 0.091 0.000 0.807 27 L CB 1.449 43.581 42.059 0.121 0.000 1.177 27 L HN 1.014 nan 8.230 nan 0.000 0.429 28 S N 2.205 117.968 115.700 0.105 0.000 2.681 28 S HA 0.219 4.709 4.470 0.033 0.000 0.270 28 S C 0.946 175.508 174.600 -0.065 0.000 1.209 28 S CA -0.658 57.579 58.200 0.062 0.000 0.988 28 S CB 1.577 64.778 63.200 0.003 0.000 1.006 28 S HN 0.681 nan 8.310 nan 0.000 0.558 29 K N 0.643 120.821 120.400 -0.370 0.000 2.044 29 K HA -0.097 4.243 4.320 0.033 0.000 0.210 29 K C 2.105 178.539 176.600 -0.276 0.000 1.049 29 K CA 1.739 57.605 56.287 -0.702 0.000 0.927 29 K CB -1.232 30.741 32.500 -0.878 0.000 0.713 29 K HN 0.808 nan 8.250 nan 0.000 0.443 30 G N 0.769 109.468 108.800 -0.168 0.000 2.421 30 G HA2 -0.263 3.716 3.960 0.033 0.000 0.216 30 G HA3 -0.263 3.716 3.960 0.033 0.000 0.216 30 G C 1.105 175.991 174.900 -0.025 0.000 1.171 30 G CA 0.978 46.029 45.100 -0.080 0.000 0.775 30 G HN 0.448 nan 8.290 nan 0.000 0.543 31 E N -0.116 120.083 120.200 -0.003 0.000 2.085 31 E HA -0.131 4.238 4.350 0.033 0.000 0.194 31 E C 2.419 179.046 176.600 0.045 0.000 0.994 31 E CA 0.876 57.310 56.400 0.056 0.000 0.801 31 E CB -0.215 29.516 29.700 0.051 0.000 0.743 31 E HN 0.348 nan 8.360 nan 0.000 0.453 32 L N 1.807 123.048 121.223 0.030 0.000 2.093 32 L HA -0.170 4.189 4.340 0.033 0.000 0.208 32 L C 2.354 179.228 176.870 0.007 0.000 1.085 32 L CA 1.748 56.622 54.840 0.057 0.000 0.755 32 L CB -0.322 41.851 42.059 0.190 0.000 0.904 32 L HN -0.045 nan 8.230 nan 0.000 0.435 33 K N -1.074 119.317 120.400 -0.014 0.000 2.001 33 K HA -0.264 4.076 4.320 0.033 0.000 0.214 33 K C 2.067 178.660 176.600 -0.011 0.000 1.050 33 K CA 1.987 58.265 56.287 -0.015 0.000 0.934 33 K CB -0.280 32.203 32.500 -0.029 0.000 0.718 33 K HN 0.383 nan 8.250 nan 0.000 0.443 34 Q N 0.844 120.656 119.800 0.020 0.000 2.029 34 Q HA -0.237 4.123 4.340 0.033 0.000 0.209 34 Q C 2.346 178.306 176.000 -0.067 0.000 0.999 34 Q CA 1.967 57.814 55.803 0.073 0.000 0.857 34 Q CB -0.584 28.292 28.738 0.229 0.000 0.926 34 Q HN 0.506 nan 8.270 nan 0.000 0.415 35 L N 0.522 121.503 121.223 -0.404 0.000 1.990 35 L HA -0.257 4.103 4.340 0.033 0.000 0.213 35 L C 2.426 179.106 176.870 -0.317 0.000 1.072 35 L CA 1.319 55.623 54.840 -0.894 0.000 0.755 35 L CB -0.375 41.192 42.059 -0.819 0.000 0.889 35 L HN 0.213 nan 8.230 nan 0.000 0.432 36 L N -0.467 120.673 121.223 -0.137 0.000 1.970 36 L HA -0.255 4.104 4.340 0.033 0.000 0.212 36 L C 2.720 179.569 176.870 -0.034 0.000 1.071 36 L CA 2.244 57.055 54.840 -0.049 0.000 0.751 36 L CB -1.226 40.830 42.059 -0.004 0.000 0.889 36 L HN 0.514 nan 8.230 nan 0.000 0.432 37 T N -3.351 111.190 114.554 -0.021 0.000 3.035 37 T HA -0.158 4.212 4.350 0.033 0.000 0.268 37 T C 1.755 176.465 174.700 0.016 0.000 1.109 37 T CA 0.964 63.065 62.100 0.003 0.000 1.119 37 T CB 0.016 68.891 68.868 0.012 0.000 0.900 37 T HN 0.232 nan 8.240 nan 0.000 0.503 38 K N -0.077 120.333 120.400 0.018 0.000 2.335 38 K HA 0.156 4.495 4.320 0.033 0.000 0.195 38 K C 1.872 178.507 176.600 0.058 0.000 1.058 38 K CA 0.216 56.541 56.287 0.062 0.000 0.988 38 K CB 0.497 33.080 32.500 0.139 0.000 0.880 38 K HN 0.205 nan 8.250 nan 0.000 0.513 39 E N 0.058 120.268 120.200 0.016 0.000 2.431 39 E HA 0.078 4.448 4.350 0.033 0.000 0.200 39 E C 0.720 177.336 176.600 0.026 0.000 0.995 39 E CA 0.339 56.761 56.400 0.036 0.000 0.915 39 E CB 0.865 30.586 29.700 0.035 0.000 0.930 39 E HN 0.236 nan 8.360 nan 0.000 0.496 40 L N 0.382 121.611 121.223 0.010 0.000 3.202 40 L HA 0.371 4.731 4.340 0.033 0.000 0.278 40 L C 1.637 178.516 176.870 0.016 0.000 1.268 40 L CA -0.159 54.691 54.840 0.016 0.000 1.034 40 L CB 0.478 42.544 42.059 0.011 0.000 1.407 40 L HN -0.061 nan 8.230 nan 0.000 0.581 41 A N 0.471 123.299 122.820 0.013 0.000 1.972 41 A HA -0.115 4.225 4.320 0.033 0.000 0.219 41 A C 1.591 179.178 177.584 0.004 0.000 1.169 41 A CA 1.401 53.444 52.037 0.010 0.000 0.635 41 A CB -0.212 18.794 19.000 0.010 0.000 0.810 41 A HN 0.508 nan 8.150 nan 0.000 0.446 42 N N -0.972 117.722 118.700 -0.009 0.000 2.251 42 N HA 0.069 4.829 4.740 0.033 0.000 0.217 42 N C 0.333 175.812 175.510 -0.052 0.000 1.124 42 N CA 0.689 53.711 53.050 -0.047 0.000 0.843 42 N CB 0.734 39.175 38.487 -0.076 0.000 1.024 42 N HN 0.420 nan 8.380 nan 0.000 0.501 43 T N -0.090 114.485 114.554 0.035 0.000 3.138 43 T HA 0.341 4.711 4.350 0.033 0.000 0.245 43 T C 0.785 175.588 174.700 0.171 0.000 0.982 43 T CA 0.216 62.397 62.100 0.134 0.000 1.134 43 T CB 1.015 69.937 68.868 0.091 0.000 1.032 43 T HN -0.025 nan 8.240 nan 0.000 0.442 44 I N 2.530 123.148 120.570 0.081 0.000 2.359 44 I HA 0.295 4.485 4.170 0.033 0.000 0.294 44 I C 0.093 176.237 176.117 0.045 0.000 0.987 44 I CA -0.903 60.427 61.300 0.051 0.000 1.225 44 I CB 1.515 39.526 38.000 0.017 0.000 1.366 44 I HN 0.041 nan 8.210 nan 0.000 0.466 45 K N 6.302 126.725 120.400 0.039 0.000 2.491 45 K HA -0.067 4.273 4.320 0.033 0.000 0.279 45 K C 0.213 176.825 176.600 0.020 0.000 1.026 45 K CA 0.419 56.725 56.287 0.033 0.000 1.070 45 K CB -0.039 32.472 32.500 0.018 0.000 0.887 45 K HN 0.774 nan 8.250 nan 0.000 0.481 46 N N 2.462 121.175 118.700 0.022 0.000 2.753 46 N HA -0.247 4.512 4.740 0.033 0.000 0.251 46 N C 0.437 175.955 175.510 0.014 0.000 1.097 46 N CA 0.796 53.855 53.050 0.016 0.000 0.786 46 N CB -1.406 37.089 38.487 0.012 0.000 1.137 46 N HN 0.655 nan 8.380 nan 0.000 0.566 47 I N 0.458 121.037 120.570 0.016 0.000 2.707 47 I HA -0.253 3.936 4.170 0.033 0.000 0.266 47 I C 1.667 177.792 176.117 0.013 0.000 1.215 47 I CA 1.658 62.967 61.300 0.014 0.000 1.442 47 I CB -0.071 37.938 38.000 0.015 0.000 1.108 47 I HN 0.243 nan 8.210 nan 0.000 0.464 48 K N 0.024 120.432 120.400 0.012 0.000 2.361 48 K HA 0.005 4.345 4.320 0.033 0.000 0.196 48 K C 0.067 176.673 176.600 0.010 0.000 1.039 48 K CA 0.105 56.399 56.287 0.011 0.000 1.001 48 K CB 0.055 32.562 32.500 0.011 0.000 0.795 48 K HN 0.327 nan 8.250 nan 0.000 0.495 49 D N 1.688 122.094 120.400 0.010 0.000 2.383 49 D HA -0.029 4.630 4.640 0.033 0.000 0.252 49 D C 0.797 177.103 176.300 0.010 0.000 1.166 49 D CA 0.209 54.215 54.000 0.009 0.000 0.879 49 D CB 1.547 42.353 40.800 0.009 0.000 1.164 49 D HN -0.088 nan 8.370 nan 0.000 0.462 50 K N 2.228 122.632 120.400 0.008 0.000 2.103 50 K HA -0.207 4.132 4.320 0.033 0.000 0.207 50 K C 1.631 178.239 176.600 0.013 0.000 1.048 50 K CA 1.034 57.325 56.287 0.007 0.000 0.930 50 K CB 0.048 32.550 32.500 0.002 0.000 0.716 50 K HN 0.455 nan 8.250 nan 0.000 0.444 51 A N 0.525 123.353 122.820 0.014 0.000 1.933 51 A HA -0.113 4.226 4.320 0.033 0.000 0.218 51 A C 2.191 179.788 177.584 0.023 0.000 1.175 51 A CA 1.554 53.602 52.037 0.018 0.000 0.628 51 A CB -0.387 18.621 19.000 0.013 0.000 0.814 51 A HN 0.172 nan 8.150 nan 0.000 0.444 52 V N -0.151 119.775 119.914 0.020 0.000 2.591 52 V HA -0.148 3.991 4.120 0.033 0.000 0.249 52 V C 2.323 178.438 176.094 0.034 0.000 1.053 52 V CA 1.446 63.758 62.300 0.021 0.000 1.068 52 V CB -0.487 31.344 31.823 0.013 0.000 0.689 52 V HN 0.553 nan 8.190 nan 0.000 0.462 53 I N -0.104 120.487 120.570 0.035 0.000 2.252 53 I HA -0.204 3.985 4.170 0.033 0.000 0.245 53 I C 2.318 178.488 176.117 0.088 0.000 1.102 53 I CA 1.502 62.832 61.300 0.051 0.000 1.385 53 I CB -0.376 37.641 38.000 0.028 0.000 1.064 53 I HN 0.350 nan 8.210 nan 0.000 0.414 54 D N 0.545 120.989 120.400 0.073 0.000 2.097 54 D HA -0.242 4.417 4.640 0.033 0.000 0.195 54 D C 1.989 178.370 176.300 0.134 0.000 0.989 54 D CA 1.374 55.442 54.000 0.113 0.000 0.827 54 D CB -0.146 40.697 40.800 0.071 0.000 0.966 54 D HN 0.432 nan 8.370 nan 0.000 0.456 55 E N 0.621 120.867 120.200 0.077 0.000 2.110 55 E HA -0.161 4.209 4.350 0.033 0.000 0.193 55 E C 2.335 178.968 176.600 0.054 0.000 0.988 55 E CA 0.606 57.039 56.400 0.055 0.000 0.804 55 E CB -0.042 29.673 29.700 0.026 0.000 0.745 55 E HN 0.265 nan 8.360 nan 0.000 0.458 56 I N 0.283 120.893 120.570 0.067 0.000 2.252 56 I HA -0.206 3.984 4.170 0.033 0.000 0.245 56 I C 2.238 178.402 176.117 0.079 0.000 1.102 56 I CA 0.668 61.998 61.300 0.050 0.000 1.385 56 I CB -0.291 37.735 38.000 0.044 0.000 1.064 56 I HN 0.175 nan 8.210 nan 0.000 0.414 57 F N 1.934 121.892 119.950 0.013 0.000 2.069 57 F HA -0.298 4.243 4.527 0.024 0.000 0.298 57 F C 2.661 178.475 175.800 0.024 0.000 1.113 57 F CA 1.747 59.764 58.000 0.027 0.000 1.214 57 F CB -0.371 38.647 39.000 0.030 0.000 0.978 57 F HN 0.059 nan 8.300 nan 0.000 0.474 58 Q N 0.204 119.995 119.800 -0.015 0.000 2.181 58 Q HA -0.120 4.239 4.340 0.033 0.000 0.205 58 Q C 2.508 178.422 176.000 -0.144 0.000 0.980 58 Q CA 1.442 57.186 55.803 -0.099 0.000 0.862 58 Q CB -1.333 27.420 28.738 0.025 0.000 0.905 58 Q HN 0.593 nan 8.270 nan 0.000 0.429 59 G N 0.322 109.060 108.800 -0.104 0.000 2.408 59 G HA2 -0.099 3.881 3.960 0.033 0.000 0.215 59 G HA3 -0.099 3.881 3.960 0.033 0.000 0.215 59 G C 1.520 176.344 174.900 -0.127 0.000 1.156 59 G CA 0.089 45.133 45.100 -0.094 0.000 0.793 59 G HN 0.256 nan 8.290 nan 0.000 0.535 60 L N 0.407 121.536 121.223 -0.158 0.000 2.217 60 L HA 0.074 4.433 4.340 0.033 0.000 0.211 60 L C 1.098 177.855 176.870 -0.189 0.000 1.107 60 L CA 0.418 55.170 54.840 -0.147 0.000 0.783 60 L CB -0.077 41.920 42.059 -0.103 0.000 0.919 60 L HN 0.072 nan 8.230 nan 0.000 0.442 61 D N 0.585 120.792 120.400 -0.322 0.000 2.688 61 D HA 0.172 4.832 4.640 0.033 0.000 0.228 61 D C 1.298 177.504 176.300 -0.157 0.000 1.116 61 D CA 0.275 54.097 54.000 -0.297 0.000 1.023 61 D CB 0.811 41.302 40.800 -0.515 0.000 1.100 61 D HN 0.147 nan 8.370 nan 0.000 0.487 62 A N 3.146 125.905 122.820 -0.102 0.000 1.917 62 A HA -0.272 4.067 4.320 0.033 0.000 0.219 62 A C 1.852 179.411 177.584 -0.042 0.000 1.182 62 A CA 1.723 53.721 52.037 -0.064 0.000 0.633 62 A CB -0.435 18.536 19.000 -0.049 0.000 0.819 62 A HN 0.609 nan 8.150 nan 0.000 0.448 63 N N -1.692 116.991 118.700 -0.029 0.000 2.336 63 N HA -0.011 4.749 4.740 0.033 0.000 0.189 63 N C -0.008 175.500 175.510 -0.003 0.000 1.113 63 N CA 0.777 53.822 53.050 -0.009 0.000 0.858 63 N CB -0.065 38.426 38.487 0.007 0.000 0.970 63 N HN 0.404 nan 8.380 nan 0.000 0.471 64 Q N 0.084 119.874 119.800 -0.017 0.000 2.494 64 Q HA -0.152 4.207 4.340 0.033 0.000 0.272 64 Q C -0.536 175.486 176.000 0.037 0.000 1.145 64 Q CA 1.376 57.180 55.803 0.002 0.000 0.943 64 Q CB -2.229 26.514 28.738 0.007 0.000 1.338 64 Q HN 0.844 nan 8.270 nan 0.000 0.492 65 D N -0.335 120.094 120.400 0.048 0.000 2.340 65 D HA 0.049 4.708 4.640 0.033 0.000 0.217 65 D C 0.279 176.655 176.300 0.127 0.000 1.081 65 D CA 0.154 54.202 54.000 0.080 0.000 0.842 65 D CB 0.380 41.226 40.800 0.078 0.000 0.934 65 D HN 0.153 nan 8.370 nan 0.000 0.511 66 E N -0.514 119.782 120.200 0.161 0.000 2.971 66 E HA -0.173 4.197 4.350 0.033 0.000 0.278 66 E C -0.544 176.282 176.600 0.376 0.000 1.009 66 E CA 0.743 57.328 56.400 0.309 0.000 0.862 66 E CB -1.513 28.315 29.700 0.213 0.000 1.436 66 E HN 0.598 nan 8.360 nan 0.000 0.434 67 Q N -0.683 119.288 119.800 0.285 0.000 2.389 67 Q HA 0.572 4.931 4.340 0.033 0.000 0.277 67 Q C -0.264 175.876 176.000 0.233 0.000 1.082 67 Q CA -0.739 55.241 55.803 0.295 0.000 0.810 67 Q CB 2.719 31.599 28.738 0.236 0.000 1.374 67 Q HN -0.035 nan 8.270 nan 0.000 0.422 68 V N 3.036 123.126 119.914 0.294 0.000 2.328 68 V HA 0.148 4.288 4.120 0.033 0.000 0.278 68 V C -0.285 176.013 176.094 0.340 0.000 1.021 68 V CA -0.542 61.905 62.300 0.245 0.000 0.838 68 V CB 1.271 33.268 31.823 0.289 0.000 0.999 68 V HN 0.760 nan 8.190 nan 0.000 0.447 69 D N 3.027 123.590 120.400 0.271 0.000 2.432 69 D HA 0.154 4.813 4.640 0.033 0.000 0.258 69 D C 1.040 177.488 176.300 0.247 0.000 1.146 69 D CA -0.654 53.546 54.000 0.332 0.000 1.015 69 D CB 0.668 41.605 40.800 0.229 0.000 1.107 69 D HN 0.221 nan 8.370 nan 0.000 0.529 70 F N 0.185 120.116 119.950 -0.031 0.000 2.065 70 F HA -0.245 4.299 4.527 0.030 0.000 0.298 70 F C 2.246 177.968 175.800 -0.130 0.000 1.112 70 F CA 1.826 59.574 58.000 -0.419 0.000 1.212 70 F CB -0.288 38.449 39.000 -0.439 0.000 0.975 70 F HN 0.182 nan 8.300 nan 0.000 0.476 71 Q N 0.569 120.346 119.800 -0.038 0.000 2.077 71 Q HA -0.243 4.117 4.340 0.033 0.000 0.206 71 Q C 2.185 178.105 176.000 -0.132 0.000 0.989 71 Q CA 2.216 57.962 55.803 -0.095 0.000 0.853 71 Q CB -0.750 27.987 28.738 -0.002 0.000 0.907 71 Q HN 0.597 nan 8.270 nan 0.000 0.418 72 E N -0.579 119.591 120.200 -0.050 0.000 2.150 72 E HA -0.130 4.240 4.350 0.033 0.000 0.193 72 E C 1.703 178.269 176.600 -0.056 0.000 0.985 72 E CA 0.471 56.847 56.400 -0.041 0.000 0.814 72 E CB -0.241 29.462 29.700 0.006 0.000 0.752 72 E HN 0.278 nan 8.360 nan 0.000 0.466 73 F N 1.500 121.299 119.950 -0.252 0.000 2.171 73 F HA -0.176 4.369 4.527 0.031 0.000 0.300 73 F C 1.932 177.518 175.800 -0.358 0.000 1.090 73 F CA 1.139 58.971 58.000 -0.280 0.000 1.293 73 F CB 0.018 38.790 39.000 -0.381 0.000 1.013 73 F HN -0.082 nan 8.300 nan 0.000 0.486 74 I N -0.360 119.944 120.570 -0.443 0.000 2.236 74 I HA -0.392 3.798 4.170 0.033 0.000 0.249 74 I C 2.377 178.290 176.117 -0.341 0.000 1.102 74 I CA 1.521 62.564 61.300 -0.428 0.000 1.365 74 I CB -0.825 36.959 38.000 -0.360 0.000 1.051 74 I HN 0.108 nan 8.210 nan 0.000 0.420 75 S N 0.792 116.331 115.700 -0.268 0.000 2.400 75 S HA -0.198 4.291 4.470 0.033 0.000 0.232 75 S C 1.892 176.333 174.600 -0.265 0.000 1.025 75 S CA 1.352 59.421 58.200 -0.218 0.000 0.993 75 S CB -0.376 62.727 63.200 -0.162 0.000 0.808 75 S HN 0.359 nan 8.310 nan 0.000 0.478 76 L N 1.430 122.417 121.223 -0.394 0.000 2.156 76 L HA 0.067 4.426 4.340 0.033 0.000 0.208 76 L C 2.043 178.649 176.870 -0.440 0.000 1.095 76 L CA 1.251 55.841 54.840 -0.417 0.000 0.770 76 L CB -0.410 41.339 42.059 -0.517 0.000 0.914 76 L HN 0.101 nan 8.230 nan 0.000 0.439 77 V N -0.070 119.521 119.914 -0.538 0.000 2.427 77 V HA -0.218 3.921 4.120 0.033 0.000 0.248 77 V C 2.743 178.713 176.094 -0.207 0.000 1.051 77 V CA 1.453 63.536 62.300 -0.360 0.000 1.048 77 V CB -1.065 30.578 31.823 -0.301 0.000 0.666 77 V HN 0.586 nan 8.190 nan 0.000 0.456 78 A N -0.099 122.602 122.820 -0.198 0.000 1.898 78 A HA -0.140 4.199 4.320 0.033 0.000 0.216 78 A C 2.150 179.664 177.584 -0.116 0.000 1.181 78 A CA 1.689 53.645 52.037 -0.134 0.000 0.620 78 A CB -0.480 18.445 19.000 -0.124 0.000 0.819 78 A HN 0.486 nan 8.150 nan 0.000 0.442 79 I N -0.180 120.311 120.570 -0.132 0.000 2.226 79 I HA -0.269 3.920 4.170 0.033 0.000 0.245 79 I C 2.957 179.024 176.117 -0.083 0.000 1.100 79 I CA 1.078 62.314 61.300 -0.106 0.000 1.374 79 I CB -0.262 37.672 38.000 -0.110 0.000 1.057 79 I HN 0.347 nan 8.210 nan 0.000 0.413 80 A N 0.692 123.456 122.820 -0.092 0.000 1.858 80 A HA -0.189 4.150 4.320 0.033 0.000 0.216 80 A C 2.342 179.920 177.584 -0.010 0.000 1.190 80 A CA 1.423 53.432 52.037 -0.047 0.000 0.617 80 A CB -0.998 17.965 19.000 -0.061 0.000 0.827 80 A HN 0.361 nan 8.150 nan 0.000 0.443 81 L N -0.502 120.705 121.223 -0.027 0.000 2.021 81 L HA -0.314 4.045 4.340 0.033 0.000 0.215 81 L C 2.722 179.610 176.870 0.029 0.000 1.074 81 L CA 2.347 57.189 54.840 0.003 0.000 0.760 81 L CB -0.404 41.641 42.059 -0.024 0.000 0.889 81 L HN 0.601 nan 8.230 nan 0.000 0.433 82 K N 0.182 120.575 120.400 -0.012 0.000 2.044 82 K HA -0.216 4.124 4.320 0.033 0.000 0.210 82 K C 1.883 178.511 176.600 0.047 0.000 1.049 82 K CA 1.864 58.145 56.287 -0.009 0.000 0.927 82 K CB -0.315 32.150 32.500 -0.058 0.000 0.713 82 K HN 0.292 nan 8.250 nan 0.000 0.443 83 A N 0.708 123.538 122.820 0.016 0.000 1.873 83 A HA 0.056 4.395 4.320 0.033 0.000 0.215 83 A C 2.462 180.123 177.584 0.129 0.000 1.186 83 A CA 1.761 53.805 52.037 0.011 0.000 0.616 83 A CB -1.206 17.798 19.000 0.007 0.000 0.823 83 A HN 0.498 nan 8.150 nan 0.000 0.442 84 A N -1.086 121.841 122.820 0.178 0.000 1.978 84 A HA -0.263 4.077 4.320 0.033 0.000 0.220 84 A C 2.100 179.801 177.584 0.195 0.000 1.170 84 A CA 1.893 54.071 52.037 0.234 0.000 0.636 84 A CB -0.908 18.174 19.000 0.137 0.000 0.810 84 A HN 0.791 nan 8.150 nan 0.000 0.448 85 H N -2.238 116.878 119.070 0.077 0.000 2.436 85 H HA -0.131 4.444 4.556 0.033 0.000 0.294 85 H C 1.838 177.195 175.328 0.049 0.000 1.048 85 H CA 1.673 57.751 56.048 0.051 0.000 1.353 85 H CB -0.283 29.499 29.762 0.034 0.000 1.414 85 H HN 0.631 nan 8.280 nan 0.000 0.536 86 Y N 1.687 121.993 120.300 0.010 0.000 2.293 86 Y HA -0.081 4.489 4.550 0.033 0.000 0.291 86 Y C 1.157 176.960 175.900 -0.163 0.000 1.137 86 Y CA 0.765 58.813 58.100 -0.086 0.000 1.202 86 Y CB -0.355 38.020 38.460 -0.143 0.000 0.990 86 Y HN 0.189 nan 8.280 nan 0.000 0.537 87 H N 0.000 118.996 119.070 -0.123 0.000 2.539 87 H HA 0.000 4.575 4.556 0.032 0.000 0.296 87 H CA 0.000 55.932 56.048 -0.194 0.000 1.023 87 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496