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 3bgu_1_A DATA FIRST_RESID -8 DATA SEQUENCE HHENLYFQGX GIRHIALFRW NDTVTPDQVE QVITALSKLP AAIPELKNYA DATA SEQUENCE FGADLGLAAG NYDFAVVADL DGEDGFRAYQ DHPDHRAALA IIAPXLADRV DATA SEQUENCE AVQFAL 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 -8 H HA 0.000 nan 4.556 nan 0.000 0.296 -8 H C 0.000 175.300 175.328 -0.047 0.000 0.993 -8 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 -8 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 -7 H N 1.986 120.840 119.070 -0.360 0.000 2.457 -7 H HA 0.759 5.314 4.556 -0.001 0.000 0.335 -7 H C -0.795 174.347 175.328 -0.310 0.000 1.115 -7 H CA 0.484 56.400 56.048 -0.220 0.000 1.219 -7 H CB 1.441 31.095 29.762 -0.180 0.000 1.471 -7 H HN 0.961 nan 8.280 nan 0.000 0.491 -6 E N 2.290 122.438 120.200 -0.087 0.000 2.281 -6 E HA 0.322 4.671 4.350 -0.001 0.000 0.262 -6 E C -0.287 176.267 176.600 -0.077 0.000 0.933 -6 E CA -0.763 55.588 56.400 -0.082 0.000 0.809 -6 E CB 1.118 nan 29.700 nan 0.000 1.242 -6 E HN 0.841 nan 8.360 nan 0.000 0.418 -5 N N 0.649 119.280 118.700 -0.115 0.000 2.739 -5 N HA 0.233 4.972 4.740 -0.001 0.000 0.266 -5 N C 0.939 176.276 175.510 -0.288 0.000 1.168 -5 N CA 0.479 53.432 53.050 -0.161 0.000 1.055 -5 N CB -0.581 37.806 38.487 -0.165 0.000 1.393 -5 N HN 1.325 nan 8.380 nan 0.000 0.514 -4 L N 2.473 123.607 121.223 -0.149 0.000 6.566 -4 L HA -0.203 4.136 4.340 -0.001 0.000 0.603 -4 L C 0.058 176.917 176.870 -0.017 0.000 1.339 -4 L CA 1.721 56.522 54.840 -0.065 0.000 0.671 -4 L CB -2.607 39.443 42.059 -0.016 0.000 1.710 -4 L HN 0.776 nan 8.230 nan 0.000 0.584 -3 Y N -1.658 118.332 120.300 -0.517 0.000 2.266 -3 Y HA 0.526 5.075 4.550 -0.001 0.000 0.321 -3 Y C -0.755 174.884 175.900 -0.435 0.000 1.194 -3 Y CA -1.252 56.651 58.100 -0.328 0.000 1.430 -3 Y CB 0.729 39.077 38.460 -0.187 0.000 1.240 -3 Y HN 0.181 nan 8.280 nan 0.000 0.420 -2 F N 4.055 123.839 119.950 -0.277 0.000 2.469 -2 F HA 0.372 4.898 4.527 -0.001 0.000 0.332 -2 F C 1.074 176.637 175.800 -0.396 0.000 1.103 -2 F CA -0.590 57.245 58.000 -0.275 0.000 0.979 -2 F CB 1.899 40.817 39.000 -0.137 0.000 1.137 -2 F HN 0.426 nan 8.300 nan 0.000 0.463 -1 Q N 1.726 121.433 119.800 -0.155 0.000 2.172 -1 Q HA 0.138 4.477 4.340 -0.001 0.000 0.200 -1 Q C 0.929 176.899 176.000 -0.049 0.000 0.964 -1 Q CA 0.743 56.454 55.803 -0.152 0.000 0.855 -1 Q CB 0.116 28.782 28.738 -0.120 0.000 0.918 -1 Q HN 0.874 nan 8.270 nan 0.000 0.444 3 I N 1.632 121.852 120.570 -0.583 0.000 2.389 3 I HA 0.441 4.611 4.170 -0.001 0.000 0.288 3 I C 0.366 176.231 176.117 -0.420 0.000 0.999 3 I CA -0.856 60.175 61.300 -0.449 0.000 1.129 3 I CB 2.106 39.879 38.000 -0.378 0.000 1.288 3 I HN 0.448 nan 8.210 nan 0.000 0.444 4 R N 5.249 125.395 120.500 -0.589 0.000 2.196 4 R HA 0.263 4.602 4.340 -0.001 0.000 0.340 4 R C -0.607 175.471 176.300 -0.369 0.000 1.043 4 R CA -0.486 55.291 56.100 -0.538 0.000 0.883 4 R CB 0.417 30.205 30.300 -0.853 0.000 1.078 4 R HN 0.572 nan 8.270 nan 0.000 0.462 5 H N 4.508 123.443 119.070 -0.225 0.000 2.527 5 H HA 0.390 4.946 4.556 -0.001 0.000 0.321 5 H C -0.844 174.498 175.328 0.023 0.000 1.087 5 H CA -0.222 55.782 56.048 -0.073 0.000 1.337 5 H CB 0.605 30.411 29.762 0.072 0.000 1.440 5 H HN 0.549 nan 8.280 nan 0.000 0.490 6 I N 4.022 124.227 120.570 -0.610 0.000 2.533 6 I HA 0.549 4.718 4.170 -0.001 0.000 0.290 6 I C -0.842 174.945 176.117 -0.550 0.000 1.056 6 I CA -0.929 60.084 61.300 -0.477 0.000 1.057 6 I CB 2.032 39.940 38.000 -0.153 0.000 1.240 6 I HN 0.762 nan 8.210 nan 0.000 0.423 7 A N 7.360 129.942 122.820 -0.396 0.000 2.356 7 A HA 0.875 5.194 4.320 -0.001 0.000 0.310 7 A C -1.113 176.237 177.584 -0.391 0.000 1.075 7 A CA -0.484 51.426 52.037 -0.211 0.000 0.746 7 A CB 1.147 20.181 19.000 0.056 0.000 1.221 7 A HN 0.657 nan 8.150 nan 0.000 0.443 8 L N 2.233 123.305 121.223 -0.250 0.000 2.322 8 L HA 0.623 4.962 4.340 -0.001 0.000 0.281 8 L C -1.299 175.578 176.870 0.013 0.000 1.014 8 L CA -0.488 54.221 54.840 -0.217 0.000 0.815 8 L CB 1.395 43.407 42.059 -0.079 0.000 1.247 8 L HN 0.594 nan 8.230 nan 0.000 0.421 9 F N 1.620 121.604 119.950 0.057 0.000 2.469 9 F HA 0.582 5.108 4.527 -0.001 0.000 0.332 9 F C 0.270 175.750 175.800 -0.535 0.000 1.103 9 F CA -0.984 56.871 58.000 -0.241 0.000 0.979 9 F CB 1.463 40.099 39.000 -0.606 0.000 1.137 9 F HN 0.362 nan 8.300 nan 0.000 0.463 10 R N 2.344 122.525 120.500 -0.531 0.000 2.445 10 R HA 0.429 4.768 4.340 -0.001 0.000 0.308 10 R C -1.378 174.694 176.300 -0.381 0.000 0.961 10 R CA -0.586 55.056 56.100 -0.763 0.000 0.862 10 R CB 1.086 30.662 30.300 -1.206 0.000 1.144 10 R HN 0.756 nan 8.270 nan 0.000 0.447 11 W N 3.402 124.655 121.300 -0.079 0.000 2.184 11 W HA 0.133 4.792 4.660 -0.002 0.000 0.338 11 W C 0.834 177.310 176.519 -0.072 0.000 1.257 11 W CA -0.778 56.531 57.345 -0.060 0.000 1.243 11 W CB 0.430 29.874 29.460 -0.027 0.000 1.122 11 W HN 0.623 nan 8.180 nan 0.000 0.585 12 N N 0.039 118.870 118.700 0.219 0.000 2.418 12 N HA 0.084 4.823 4.740 -0.001 0.000 0.283 12 N C 0.294 175.852 175.510 0.080 0.000 1.267 12 N CA -0.306 52.802 53.050 0.097 0.000 0.975 12 N CB 0.259 38.777 38.487 0.053 0.000 1.167 12 N HN 0.326 nan 8.380 nan 0.000 0.581 13 D N -1.271 119.153 120.400 0.040 0.000 2.264 13 D HA -0.083 4.557 4.640 -0.001 0.000 0.208 13 D C 1.119 177.420 176.300 0.001 0.000 0.966 13 D CA 1.063 55.077 54.000 0.025 0.000 0.864 13 D CB -0.519 40.290 40.800 0.015 0.000 0.933 13 D HN 0.622 nan 8.370 nan 0.000 0.499 14 T N 0.358 114.906 114.554 -0.011 0.000 2.849 14 T HA -0.055 4.294 4.350 -0.001 0.000 0.270 14 T C 0.896 175.548 174.700 -0.079 0.000 1.066 14 T CA 0.360 62.435 62.100 -0.042 0.000 1.130 14 T CB 0.169 69.008 68.868 -0.047 0.000 0.864 14 T HN -0.090 nan 8.240 nan 0.000 0.481 15 V N 2.764 122.624 119.914 -0.091 0.000 2.498 15 V HA 0.364 4.483 4.120 -0.001 0.000 0.279 15 V C 0.654 176.651 176.094 -0.161 0.000 1.048 15 V CA -0.617 61.561 62.300 -0.203 0.000 0.967 15 V CB 1.209 32.811 31.823 -0.368 0.000 0.988 15 V HN 0.453 nan 8.190 nan 0.000 0.473 16 T N 2.905 117.349 114.554 -0.183 0.000 2.940 16 T HA 0.477 4.826 4.350 -0.001 0.000 0.288 16 T C -1.817 172.804 174.700 -0.132 0.000 1.033 16 T CA -2.108 59.921 62.100 -0.119 0.000 1.033 16 T CB 2.008 70.820 68.868 -0.093 0.000 1.079 16 T HN 0.386 nan 8.240 nan 0.000 0.496 17 P HA -0.091 nan 4.420 nan 0.000 0.216 17 P C 0.921 178.190 177.300 -0.052 0.000 1.153 17 P CA 1.171 64.250 63.100 -0.035 0.000 0.858 17 P CB -0.032 31.671 31.700 0.005 0.000 0.789 18 D N -0.546 119.820 120.400 -0.057 0.000 2.149 18 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 18 D C 2.149 178.389 176.300 -0.099 0.000 0.990 18 D CA 1.050 55.015 54.000 -0.057 0.000 0.839 18 D CB -0.553 40.218 40.800 -0.048 0.000 0.948 18 D HN 0.343 nan 8.370 nan 0.000 0.460 19 Q N 0.028 119.732 119.800 -0.160 0.000 2.119 19 Q HA -0.073 4.267 4.340 -0.001 0.000 0.201 19 Q C 2.354 178.170 176.000 -0.308 0.000 0.972 19 Q CA 0.708 56.367 55.803 -0.240 0.000 0.847 19 Q CB 0.111 28.663 28.738 -0.309 0.000 0.903 19 Q HN 0.168 nan 8.270 nan 0.000 0.433 20 V N 1.365 121.095 119.914 -0.307 0.000 2.343 20 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 20 V C 2.111 178.177 176.094 -0.046 0.000 1.051 20 V CA 1.628 63.791 62.300 -0.228 0.000 1.036 20 V CB -0.489 31.312 31.823 -0.036 0.000 0.654 20 V HN 0.310 nan 8.190 nan 0.000 0.451 21 E N 0.109 120.303 120.200 -0.011 0.000 2.085 21 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 21 E C 2.290 178.894 176.600 0.006 0.000 0.994 21 E CA 1.394 57.818 56.400 0.039 0.000 0.801 21 E CB -0.302 29.416 29.700 0.029 0.000 0.743 21 E HN 0.706 nan 8.360 nan 0.000 0.453 22 Q N 0.126 119.889 119.800 -0.062 0.000 2.084 22 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 22 Q C 2.368 178.308 176.000 -0.101 0.000 0.978 22 Q CA 1.383 57.138 55.803 -0.081 0.000 0.844 22 Q CB -0.072 28.596 28.738 -0.117 0.000 0.898 22 Q HN 0.103 nan 8.270 nan 0.000 0.426 23 V N 0.898 120.716 119.914 -0.160 0.000 2.343 23 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 23 V C 2.102 178.130 176.094 -0.110 0.000 1.051 23 V CA 1.582 63.761 62.300 -0.201 0.000 1.036 23 V CB -0.451 31.154 31.823 -0.364 0.000 0.654 23 V HN 0.353 nan 8.190 nan 0.000 0.451 24 I N -0.038 120.562 120.570 0.050 0.000 2.179 24 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 24 I C 2.553 178.759 176.117 0.148 0.000 1.088 24 I CA 1.948 63.394 61.300 0.242 0.000 1.357 24 I CB -0.669 37.566 38.000 0.390 0.000 1.051 24 I HN 0.316 nan 8.210 nan 0.000 0.409 25 T N 0.721 115.326 114.554 0.086 0.000 2.708 25 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 25 T C 2.053 176.763 174.700 0.016 0.000 1.037 25 T CA 1.503 63.644 62.100 0.068 0.000 1.146 25 T CB -0.358 68.532 68.868 0.037 0.000 0.865 25 T HN 0.482 nan 8.240 nan 0.000 0.435 26 A N 1.237 124.029 122.820 -0.047 0.000 1.902 26 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 26 A C 2.295 179.806 177.584 -0.123 0.000 1.181 26 A CA 1.201 53.189 52.037 -0.081 0.000 0.623 26 A CB -0.849 18.085 19.000 -0.111 0.000 0.818 26 A HN 0.482 nan 8.150 nan 0.000 0.443 27 L N -0.299 120.776 121.223 -0.246 0.000 2.141 27 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 27 L C 2.701 179.432 176.870 -0.233 0.000 1.094 27 L CA 1.304 55.869 54.840 -0.458 0.000 0.763 27 L CB -0.327 41.063 42.059 -1.115 0.000 0.908 27 L HN 0.316 nan 8.230 nan 0.000 0.437 28 S N -0.432 115.292 115.700 0.041 0.000 2.395 28 S HA -0.068 4.401 4.470 -0.001 0.000 0.225 28 S C 1.845 176.559 174.600 0.190 0.000 1.027 28 S CA 0.959 59.367 58.200 0.346 0.000 0.965 28 S CB 0.035 63.462 63.200 0.379 0.000 0.812 28 S HN 0.385 nan 8.310 nan 0.000 0.482 29 K N 0.380 120.834 120.400 0.090 0.000 2.334 29 K HA 0.274 4.593 4.320 -0.001 0.000 0.195 29 K C 0.167 176.784 176.600 0.028 0.000 1.045 29 K CA 0.312 56.638 56.287 0.064 0.000 1.004 29 K CB 0.225 32.756 32.500 0.052 0.000 0.837 29 K HN 0.254 nan 8.250 nan 0.000 0.510 30 L N 2.915 124.131 121.223 -0.012 0.000 3.047 30 L HA 0.184 4.523 4.340 -0.001 0.000 0.242 30 L C -1.803 175.018 176.870 -0.081 0.000 1.315 30 L CA -0.952 53.868 54.840 -0.033 0.000 1.042 30 L CB 0.729 42.759 42.059 -0.048 0.000 1.420 30 L HN -0.088 nan 8.230 nan 0.000 0.517 31 P HA -0.032 nan 4.420 nan 0.000 0.241 31 P C 0.746 177.951 177.300 -0.159 0.000 1.191 31 P CA 0.580 63.550 63.100 -0.217 0.000 0.771 31 P CB 0.455 31.952 31.700 -0.339 0.000 0.929 32 A N 0.054 122.741 122.820 -0.223 0.000 2.667 32 A HA -0.076 4.243 4.320 -0.001 0.000 0.298 32 A C 0.931 178.347 177.584 -0.280 0.000 1.483 32 A CA 0.474 52.198 52.037 -0.521 0.000 0.738 32 A CB -2.309 16.397 19.000 -0.490 0.000 1.067 32 A HN 0.443 nan 8.150 nan 0.000 0.451 33 A N 0.818 123.538 122.820 -0.166 0.000 3.029 33 A HA 0.488 4.807 4.320 -0.001 0.000 0.251 33 A C 0.811 178.403 177.584 0.014 0.000 1.749 33 A CA 0.305 52.348 52.037 0.010 0.000 1.386 33 A CB -1.213 17.841 19.000 0.091 0.000 1.043 33 A HN 1.793 nan 8.150 nan 0.000 0.638 34 I N -3.161 117.405 120.570 -0.007 0.000 2.938 34 I HA 0.209 4.378 4.170 -0.001 0.000 0.285 34 I C -1.635 174.523 176.117 0.068 0.000 1.182 34 I CA -1.721 59.613 61.300 0.056 0.000 1.388 34 I CB 0.160 38.214 38.000 0.090 0.000 1.390 34 I HN 0.042 nan 8.210 nan 0.000 0.600 35 P HA -0.173 nan 4.420 nan 0.000 0.217 35 P C 1.018 178.347 177.300 0.048 0.000 1.148 35 P CA 1.511 64.642 63.100 0.052 0.000 0.828 35 P CB 0.080 31.807 31.700 0.046 0.000 0.783 36 E N -1.126 119.110 120.200 0.060 0.000 2.274 36 E HA -0.050 4.299 4.350 -0.001 0.000 0.194 36 E C 0.624 177.267 176.600 0.072 0.000 0.996 36 E CA 0.199 56.639 56.400 0.067 0.000 0.840 36 E CB -0.602 29.142 29.700 0.073 0.000 0.772 36 E HN 0.142 nan 8.360 nan 0.000 0.491 37 L N 1.499 122.761 121.223 0.065 0.000 2.342 37 L HA 0.084 4.423 4.340 -0.001 0.000 0.285 37 L C 0.518 177.442 176.870 0.090 0.000 1.095 37 L CA 0.236 55.114 54.840 0.064 0.000 0.843 37 L CB 0.501 42.618 42.059 0.098 0.000 1.201 37 L HN -0.228 nan 8.230 nan 0.000 0.445 38 K N 2.769 123.211 120.400 0.071 0.000 2.242 38 K HA 0.282 4.601 4.320 -0.001 0.000 0.200 38 K C -0.064 176.534 176.600 -0.003 0.000 1.050 38 K CA 0.511 56.789 56.287 -0.015 0.000 0.981 38 K CB 0.050 32.444 32.500 -0.178 0.000 0.795 38 K HN 0.610 nan 8.250 nan 0.000 0.477 39 N N -0.400 118.343 118.700 0.072 0.000 2.708 39 N HA 0.297 5.036 4.740 -0.001 0.000 0.257 39 N C -1.195 174.432 175.510 0.195 0.000 1.373 39 N CA -0.569 52.500 53.050 0.032 0.000 0.843 39 N CB 2.113 40.616 38.487 0.027 0.000 1.503 39 N HN -0.062 nan 8.380 nan 0.000 0.504 40 Y N -2.457 117.899 120.300 0.093 0.000 2.641 40 Y HA 0.819 5.369 4.550 -0.001 0.000 0.333 40 Y C -1.777 174.197 175.900 0.124 0.000 1.174 40 Y CA -1.283 56.908 58.100 0.153 0.000 1.057 40 Y CB 0.958 39.569 38.460 0.253 0.000 1.322 40 Y HN 0.693 nan 8.280 nan 0.000 0.457 41 A N 2.117 125.131 122.820 0.323 0.000 2.566 41 A HA 0.872 5.192 4.320 -0.001 0.000 0.297 41 A C -1.871 175.826 177.584 0.189 0.000 1.059 41 A CA -0.635 51.450 52.037 0.081 0.000 0.691 41 A CB 1.173 20.191 19.000 0.029 0.000 1.282 41 A HN 1.394 nan 8.150 nan 0.000 0.401 42 F N -0.756 119.281 119.950 0.145 0.000 2.713 42 F HA 0.950 5.477 4.527 -0.001 0.000 0.311 42 F C 0.038 175.774 175.800 -0.107 0.000 1.141 42 F CA -0.499 57.536 58.000 0.058 0.000 0.939 42 F CB 1.167 40.337 39.000 0.282 0.000 1.325 42 F HN 1.545 nan 8.300 nan 0.000 0.453 43 G N -0.147 108.468 108.800 -0.308 0.000 2.338 43 G HA2 0.665 4.624 3.960 -0.001 0.000 0.295 43 G HA3 0.665 4.624 3.960 -0.001 0.000 0.295 43 G C -2.046 172.269 174.900 -0.974 0.000 1.461 43 G CA -0.369 44.437 45.100 -0.490 0.000 0.817 43 G HN 1.256 nan 8.290 nan 0.000 0.556 44 A N 0.005 122.584 122.820 -0.402 0.000 2.371 44 A HA 0.624 4.943 4.320 -0.001 0.000 0.257 44 A C 0.275 177.830 177.584 -0.048 0.000 1.089 44 A CA 0.200 52.199 52.037 -0.065 0.000 0.794 44 A CB 0.597 19.756 19.000 0.265 0.000 1.029 44 A HN 0.911 nan 8.150 nan 0.000 0.488 45 D N 0.534 120.950 120.400 0.027 0.000 2.443 45 D HA 0.155 4.794 4.640 -0.001 0.000 0.239 45 D C 0.661 176.983 176.300 0.037 0.000 1.136 45 D CA 0.255 54.265 54.000 0.017 0.000 0.879 45 D CB 0.326 41.155 40.800 0.048 0.000 1.195 45 D HN 0.357 nan 8.370 nan 0.000 0.443 46 L N 2.705 123.936 121.223 0.014 0.000 2.591 46 L HA 0.241 4.580 4.340 -0.001 0.000 0.228 46 L C 1.703 178.590 176.870 0.028 0.000 1.133 46 L CA 0.280 55.132 54.840 0.019 0.000 0.880 46 L CB -0.369 41.690 42.059 0.000 0.000 1.033 46 L HN 0.846 nan 8.230 nan 0.000 0.450 47 G N 0.406 109.227 108.800 0.034 0.000 2.160 47 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.251 47 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.251 47 G C 0.678 175.593 174.900 0.024 0.000 1.008 47 G CA 0.357 45.478 45.100 0.036 0.000 0.724 47 G HN 0.372 nan 8.290 nan 0.000 0.514 48 L N -0.625 120.607 121.223 0.015 0.000 2.558 48 L HA 0.529 4.869 4.340 -0.001 0.000 0.225 48 L C 1.371 178.245 176.870 0.007 0.000 1.128 48 L CA 0.931 55.775 54.840 0.007 0.000 0.868 48 L CB 0.121 42.179 42.059 -0.001 0.000 1.006 48 L HN 0.608 nan 8.230 nan 0.000 0.454 49 A N 0.443 123.269 122.820 0.011 0.000 2.476 49 A HA 0.707 5.026 4.320 -0.001 0.000 0.280 49 A C -0.074 177.522 177.584 0.020 0.000 1.081 49 A CA -0.499 51.544 52.037 0.010 0.000 0.753 49 A CB 0.690 19.690 19.000 0.001 0.000 1.248 49 A HN 0.052 nan 8.150 nan 0.000 0.424 50 A N 1.362 124.194 122.820 0.020 0.000 2.583 50 A HA 0.446 4.765 4.320 -0.001 0.000 0.249 50 A C 1.640 179.243 177.584 0.032 0.000 1.035 50 A CA 1.456 53.509 52.037 0.027 0.000 0.777 50 A CB -0.544 18.469 19.000 0.021 0.000 0.942 50 A HN 2.814 nan 8.150 nan 0.000 0.516 51 G N 2.315 111.144 108.800 0.048 0.000 2.176 51 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.232 51 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.232 51 G C 0.190 175.148 174.900 0.097 0.000 0.986 51 G CA 0.143 45.283 45.100 0.066 0.000 0.643 51 G HN 0.861 nan 8.290 nan 0.000 0.522 52 N N -0.106 118.645 118.700 0.085 0.000 2.415 52 N HA 0.451 5.190 4.740 -0.001 0.000 0.248 52 N C 0.445 176.094 175.510 0.232 0.000 1.271 52 N CA -0.123 52.991 53.050 0.106 0.000 0.913 52 N CB 0.154 38.678 38.487 0.061 0.000 1.129 52 N HN 0.139 nan 8.380 nan 0.000 0.444 53 Y N 0.220 120.496 120.300 -0.040 0.000 2.230 53 Y HA 0.069 4.618 4.550 -0.002 0.000 0.354 53 Y C 1.600 177.458 175.900 -0.070 0.000 1.343 53 Y CA -0.339 57.722 58.100 -0.064 0.000 1.693 53 Y CB 0.465 38.874 38.460 -0.084 0.000 1.553 53 Y HN 0.507 nan 8.280 nan 0.000 0.599 54 D N -0.887 119.481 120.400 -0.054 0.000 2.388 54 D HA 0.045 4.684 4.640 -0.001 0.000 0.208 54 D C -0.707 175.645 176.300 0.087 0.000 1.035 54 D CA 0.889 54.855 54.000 -0.056 0.000 0.875 54 D CB 0.680 41.277 40.800 -0.339 0.000 0.984 54 D HN 0.192 nan 8.370 nan 0.000 0.508 55 F N 0.246 120.099 119.950 -0.162 0.000 2.665 55 F HA 0.472 4.999 4.527 -0.001 0.000 0.308 55 F C -1.760 173.924 175.800 -0.195 0.000 1.112 55 F CA -0.953 57.013 58.000 -0.057 0.000 0.972 55 F CB 1.576 40.629 39.000 0.088 0.000 1.295 55 F HN -0.220 nan 8.300 nan 0.000 0.440 56 A N 3.617 126.264 122.820 -0.289 0.000 2.386 56 A HA 0.856 5.175 4.320 -0.001 0.000 0.311 56 A C -1.967 175.575 177.584 -0.070 0.000 1.068 56 A CA -0.683 51.221 52.037 -0.222 0.000 0.743 56 A CB 1.642 20.535 19.000 -0.179 0.000 1.258 56 A HN 0.603 nan 8.150 nan 0.000 0.429 57 V N 1.797 121.681 119.914 -0.049 0.000 2.604 57 V HA 0.669 4.788 4.120 -0.001 0.000 0.305 57 V C -0.538 175.614 176.094 0.096 0.000 1.043 57 V CA -0.539 61.870 62.300 0.183 0.000 0.888 57 V CB 1.692 33.685 31.823 0.284 0.000 0.995 57 V HN 0.721 nan 8.190 nan 0.000 0.429 58 V N 2.463 122.494 119.914 0.196 0.000 2.638 58 V HA 0.932 5.051 4.120 -0.001 0.000 0.306 58 V C -0.147 176.091 176.094 0.240 0.000 1.052 58 V CA -0.543 61.834 62.300 0.128 0.000 0.885 58 V CB 1.790 33.660 31.823 0.078 0.000 0.999 58 V HN 1.094 nan 8.190 nan 0.000 0.424 59 A N 2.664 125.600 122.820 0.193 0.000 2.408 59 A HA 0.798 5.117 4.320 -0.001 0.000 0.295 59 A C -1.462 176.148 177.584 0.044 0.000 1.040 59 A CA -0.623 51.510 52.037 0.159 0.000 0.707 59 A CB 1.276 20.312 19.000 0.059 0.000 1.235 59 A HN 0.719 nan 8.150 nan 0.000 0.418 60 D N 2.191 122.627 120.400 0.060 0.000 2.303 60 D HA 0.575 5.214 4.640 -0.001 0.000 0.236 60 D C -0.816 175.552 176.300 0.114 0.000 1.068 60 D CA 0.251 54.297 54.000 0.076 0.000 0.830 60 D CB 1.684 42.604 40.800 0.201 0.000 1.109 60 D HN 0.385 nan 8.370 nan 0.000 0.496 61 L N 1.533 122.786 121.223 0.050 0.000 2.365 61 L HA 0.261 4.600 4.340 -0.001 0.000 0.273 61 L C -0.023 176.894 176.870 0.079 0.000 1.000 61 L CA -0.890 53.977 54.840 0.046 0.000 0.819 61 L CB 2.176 44.217 42.059 -0.030 0.000 1.284 61 L HN 0.118 nan 8.230 nan 0.000 0.418 62 D N 2.783 123.287 120.400 0.172 0.000 2.422 62 D HA 0.481 5.120 4.640 -0.001 0.000 0.227 62 D C 0.370 176.699 176.300 0.049 0.000 1.190 62 D CA 0.847 54.955 54.000 0.181 0.000 0.905 62 D CB 0.535 41.469 40.800 0.224 0.000 1.034 62 D HN 0.726 nan 8.370 nan 0.000 0.507 63 G N 3.446 112.226 108.800 -0.034 0.000 2.733 63 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.686 63 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.686 63 G C 0.789 175.703 174.900 0.023 0.000 1.373 63 G CA -0.210 44.877 45.100 -0.022 0.000 0.838 63 G HN 0.470 nan 8.290 nan 0.000 0.588 64 E N 0.062 120.277 120.200 0.025 0.000 2.118 64 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 64 E C 1.783 178.459 176.600 0.126 0.000 0.992 64 E CA 1.462 57.920 56.400 0.098 0.000 0.804 64 E CB -0.034 29.706 29.700 0.067 0.000 0.741 64 E HN 0.573 nan 8.360 nan 0.000 0.458 65 D N 0.165 120.609 120.400 0.074 0.000 2.117 65 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 65 D C 2.026 178.370 176.300 0.074 0.000 0.987 65 D CA 1.315 55.352 54.000 0.062 0.000 0.829 65 D CB -0.648 40.177 40.800 0.041 0.000 0.961 65 D HN 0.283 nan 8.370 nan 0.000 0.460 66 G N 0.242 109.093 108.800 0.084 0.000 2.446 66 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 66 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 66 G C 1.487 176.466 174.900 0.131 0.000 1.168 66 G CA 0.440 45.596 45.100 0.094 0.000 0.771 66 G HN 0.231 nan 8.290 nan 0.000 0.551 67 F N 1.783 121.722 119.950 -0.018 0.000 2.134 67 F HA 0.023 4.550 4.527 -0.001 0.000 0.299 67 F C 2.696 178.511 175.800 0.025 0.000 1.097 67 F CA 1.209 59.194 58.000 -0.025 0.000 1.264 67 F CB -0.025 38.945 39.000 -0.049 0.000 1.001 67 F HN -0.071 nan 8.300 nan 0.000 0.479 68 R N 0.742 121.214 120.500 -0.046 0.000 2.075 68 R HA 0.003 4.342 4.340 -0.001 0.000 0.232 68 R C 2.433 178.667 176.300 -0.109 0.000 1.126 68 R CA 1.216 57.230 56.100 -0.143 0.000 0.963 68 R CB -1.806 28.479 30.300 -0.026 0.000 0.858 68 R HN 0.384 nan 8.270 nan 0.000 0.435 69 A N 0.149 122.959 122.820 -0.017 0.000 1.933 69 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 69 A C 2.115 179.718 177.584 0.032 0.000 1.175 69 A CA 1.330 53.380 52.037 0.022 0.000 0.628 69 A CB -0.731 18.309 19.000 0.066 0.000 0.814 69 A HN 0.393 nan 8.150 nan 0.000 0.444 70 Y N 0.544 120.747 120.300 -0.161 0.000 2.114 70 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 70 Y C 2.513 178.137 175.900 -0.459 0.000 1.143 70 Y CA 2.299 60.244 58.100 -0.257 0.000 1.135 70 Y CB -0.534 37.762 38.460 -0.273 0.000 0.980 70 Y HN 0.432 nan 8.280 nan 0.000 0.499 71 Q N -0.442 119.043 119.800 -0.524 0.000 2.197 71 Q HA -0.213 4.126 4.340 -0.001 0.000 0.207 71 Q C 1.169 177.043 176.000 -0.211 0.000 0.984 71 Q CA 1.656 57.114 55.803 -0.574 0.000 0.869 71 Q CB -0.103 28.341 28.738 -0.489 0.000 0.906 71 Q HN 0.528 nan 8.270 nan 0.000 0.426 72 D N -1.088 119.227 120.400 -0.142 0.000 2.350 72 D HA -0.028 4.611 4.640 -0.001 0.000 0.213 72 D C 0.223 176.512 176.300 -0.018 0.000 1.031 72 D CA 0.238 54.203 54.000 -0.058 0.000 0.861 72 D CB 0.017 40.784 40.800 -0.054 0.000 0.926 72 D HN 0.203 nan 8.370 nan 0.000 0.520 73 H N 1.479 120.483 119.070 -0.110 0.000 2.764 73 H HA 0.029 4.584 4.556 -0.001 0.000 0.341 73 H C -1.536 173.760 175.328 -0.054 0.000 1.072 73 H CA -1.167 54.836 56.048 -0.074 0.000 1.444 73 H CB 1.875 31.584 29.762 -0.089 0.000 1.458 73 H HN -0.186 nan 8.280 nan 0.000 0.572 74 P HA -0.150 nan 4.420 nan 0.000 0.216 74 P C 0.912 178.253 177.300 0.068 0.000 1.150 74 P CA 1.167 64.224 63.100 -0.071 0.000 0.843 74 P CB 0.415 32.018 31.700 -0.162 0.000 0.787 75 D N -1.843 118.736 120.400 0.300 0.000 2.104 75 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 75 D C 1.955 178.269 176.300 0.023 0.000 0.994 75 D CA 1.308 55.397 54.000 0.147 0.000 0.830 75 D CB -0.946 39.920 40.800 0.111 0.000 0.959 75 D HN 0.305 nan 8.370 nan 0.000 0.452 76 H N 0.561 119.572 119.070 -0.098 0.000 2.357 76 H HA 0.086 4.641 4.556 -0.002 0.000 0.301 76 H C 1.961 177.194 175.328 -0.157 0.000 1.082 76 H CA 1.484 57.391 56.048 -0.236 0.000 1.342 76 H CB 0.202 29.691 29.762 -0.454 0.000 1.389 76 H HN -0.041 nan 8.280 nan 0.000 0.511 77 R N -0.220 120.227 120.500 -0.089 0.000 2.096 77 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 77 R C 2.521 178.736 176.300 -0.142 0.000 1.127 77 R CA 0.945 56.969 56.100 -0.125 0.000 0.968 77 R CB -0.238 30.027 30.300 -0.059 0.000 0.861 77 R HN 0.374 nan 8.270 nan 0.000 0.440 78 A N 1.306 124.061 122.820 -0.107 0.000 1.902 78 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 78 A C 2.366 179.867 177.584 -0.137 0.000 1.181 78 A CA 1.606 53.582 52.037 -0.101 0.000 0.623 78 A CB -0.554 18.406 19.000 -0.067 0.000 0.818 78 A HN 0.384 nan 8.150 nan 0.000 0.443 79 A N -0.261 122.454 122.820 -0.176 0.000 1.898 79 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 79 A C 2.143 179.591 177.584 -0.227 0.000 1.181 79 A CA 1.367 53.287 52.037 -0.195 0.000 0.620 79 A CB -0.591 18.287 19.000 -0.203 0.000 0.819 79 A HN 0.460 nan 8.150 nan 0.000 0.442 80 L N -0.718 120.324 121.223 -0.301 0.000 2.079 80 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 80 L C 3.086 179.846 176.870 -0.184 0.000 1.081 80 L CA 1.073 55.758 54.840 -0.259 0.000 0.752 80 L CB -0.523 41.367 42.059 -0.280 0.000 0.896 80 L HN 0.461 nan 8.230 nan 0.000 0.433 81 A N 0.216 122.939 122.820 -0.161 0.000 1.902 81 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 81 A C 2.194 179.700 177.584 -0.129 0.000 1.181 81 A CA 1.483 53.446 52.037 -0.124 0.000 0.623 81 A CB -0.584 18.354 19.000 -0.104 0.000 0.818 81 A HN 0.358 nan 8.150 nan 0.000 0.443 82 I N -0.576 119.907 120.570 -0.144 0.000 2.252 82 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 82 I C 2.227 178.234 176.117 -0.183 0.000 1.102 82 I CA 1.311 62.519 61.300 -0.154 0.000 1.385 82 I CB -0.262 37.645 38.000 -0.155 0.000 1.064 82 I HN 0.282 nan 8.210 nan 0.000 0.414 83 I N 0.557 121.003 120.570 -0.207 0.000 2.353 83 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 83 I C 2.788 178.786 176.117 -0.197 0.000 1.119 83 I CA 0.959 62.112 61.300 -0.245 0.000 1.417 83 I CB -0.456 37.318 38.000 -0.377 0.000 1.078 83 I HN 0.137 nan 8.210 nan 0.000 0.421 84 A N 1.104 123.824 122.820 -0.167 0.000 1.903 84 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 84 A C -0.913 176.621 177.584 -0.084 0.000 1.191 84 A CA 1.335 53.301 52.037 -0.118 0.000 0.638 84 A CB -2.179 16.765 19.000 -0.093 0.000 0.823 84 A HN 0.271 nan 8.150 nan 0.000 0.451 88 A N 1.103 123.941 122.820 0.031 0.000 1.956 88 A HA 0.283 4.603 4.320 -0.001 0.000 0.212 88 A C 0.169 177.748 177.584 -0.010 0.000 1.188 88 A CA 1.202 53.238 52.037 -0.001 0.000 0.675 88 A CB 0.100 19.086 19.000 -0.024 0.000 0.845 88 A HN 0.734 nan 8.150 nan 0.000 0.455 89 D N -2.356 118.022 120.400 -0.037 0.000 2.623 89 D HA 0.482 5.122 4.640 -0.001 0.000 0.241 89 D C -1.030 175.357 176.300 0.145 0.000 1.241 89 D CA -0.465 53.567 54.000 0.054 0.000 0.788 89 D CB 1.176 42.037 40.800 0.102 0.000 1.413 89 D HN 0.164 nan 8.370 nan 0.000 0.429 90 R N 2.173 122.820 120.500 0.244 0.000 2.533 90 R HA 0.670 5.010 4.340 -0.001 0.000 0.288 90 R C -2.003 174.462 176.300 0.276 0.000 1.039 90 R CA -0.667 55.643 56.100 0.350 0.000 0.909 90 R CB 1.446 31.951 30.300 0.341 0.000 1.195 90 R HN 0.236 nan 8.270 nan 0.000 0.438 91 V N 2.734 122.787 119.914 0.232 0.000 2.735 91 V HA 0.866 4.985 4.120 -0.001 0.000 0.310 91 V C -0.602 175.544 176.094 0.086 0.000 1.061 91 V CA -0.608 61.762 62.300 0.117 0.000 0.913 91 V CB 1.738 33.566 31.823 0.008 0.000 1.005 91 V HN 0.954 nan 8.190 nan 0.000 0.428 92 A N 3.588 126.466 122.820 0.097 0.000 2.498 92 A HA 0.982 5.301 4.320 -0.001 0.000 0.298 92 A C -1.479 176.155 177.584 0.084 0.000 1.075 92 A CA -0.618 51.481 52.037 0.104 0.000 0.714 92 A CB 2.244 21.398 19.000 0.257 0.000 1.299 92 A HN 0.724 nan 8.150 nan 0.000 0.407 93 V N 0.885 120.839 119.914 0.066 0.000 2.888 93 V HA 0.508 4.627 4.120 -0.001 0.000 0.309 93 V C -1.175 174.980 176.094 0.102 0.000 1.114 93 V CA -0.514 61.837 62.300 0.086 0.000 0.940 93 V CB 2.186 34.056 31.823 0.078 0.000 1.021 93 V HN 0.984 nan 8.190 nan 0.000 0.426 94 Q N 3.634 123.474 119.800 0.067 0.000 2.331 94 Q HA 0.755 5.094 4.340 -0.001 0.000 0.267 94 Q C -0.923 175.083 176.000 0.010 0.000 1.006 94 Q CA -0.249 55.522 55.803 -0.055 0.000 0.818 94 Q CB 2.201 30.757 28.738 -0.304 0.000 1.276 94 Q HN 0.674 nan 8.270 nan 0.000 0.450 95 F N -0.389 119.483 119.950 -0.130 0.000 2.611 95 F HA 0.951 5.477 4.527 -0.001 0.000 0.324 95 F C -0.670 175.045 175.800 -0.142 0.000 1.061 95 F CA -1.854 56.075 58.000 -0.118 0.000 0.954 95 F CB 1.060 40.007 39.000 -0.089 0.000 1.301 95 F HN 0.478 nan 8.300 nan 0.000 0.482 96 A N 3.340 126.185 122.820 0.040 0.000 2.354 96 A HA 0.519 4.838 4.320 -0.001 0.000 0.281 96 A C -0.457 177.090 177.584 -0.061 0.000 1.174 96 A CA -0.375 51.601 52.037 -0.102 0.000 0.828 96 A CB -0.024 18.946 19.000 -0.050 0.000 1.099 96 A HN 0.836 nan 8.150 nan 0.000 0.516 97 L N 0.000 121.063 121.223 -0.267 0.000 2.949 97 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 97 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 97 L CB 0.000 41.886 42.059 -0.288 0.000 0.961 97 L HN 0.000 nan 8.230 nan 0.000 0.502