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 1oco_1_V DATA FIRST_RESID 1 DATA SEQUENCE STALAKPQMR GLLARRLRFH IVGAFMVSLG FATFYKFAVA EKRKKAYADF DATA SEQUENCE YRNYDSMKDF EEMRKAGIFQ SAK 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.600 174.600 -0.000 0.000 0.000 1 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 2 T N 2.266 116.820 114.554 -0.000 0.000 2.879 2 T HA 0.762 5.112 4.350 0.000 0.000 0.290 2 T C 0.216 174.916 174.700 -0.000 0.000 0.993 2 T CA -0.061 62.039 62.100 -0.000 0.000 0.975 2 T CB 1.550 70.418 68.868 -0.001 0.000 0.981 2 T HN 1.090 nan 8.240 nan 0.000 0.439 3 A N 4.367 127.187 122.820 -0.000 0.000 2.445 3 A HA 0.573 4.893 4.320 0.000 0.000 0.242 3 A C 0.304 177.888 177.584 -0.000 0.000 1.075 3 A CA -0.425 51.612 52.037 -0.000 0.000 0.777 3 A CB 0.091 19.091 19.000 -0.000 0.000 1.013 3 A HN 0.694 nan 8.150 nan 0.000 0.493 4 L N 0.961 122.184 121.223 -0.000 0.000 2.452 4 L HA 0.383 4.723 4.340 0.000 0.000 0.267 4 L C 0.999 177.868 176.870 -0.001 0.000 1.188 4 L CA 0.447 55.286 54.840 -0.000 0.000 0.821 4 L CB 0.349 42.408 42.059 -0.000 0.000 1.102 4 L HN 0.830 nan 8.230 nan 0.000 0.470 5 A N 2.845 125.664 122.820 -0.001 0.000 2.310 5 A HA 0.308 4.628 4.320 0.000 0.000 0.299 5 A C 0.203 177.786 177.584 -0.001 0.000 1.147 5 A CA -0.670 51.366 52.037 -0.001 0.000 0.818 5 A CB 0.332 19.331 19.000 -0.002 0.000 1.096 5 A HN 0.719 nan 8.150 nan 0.000 0.495 6 K N 3.248 123.647 120.400 -0.001 0.000 2.453 6 K HA 0.182 4.502 4.320 0.000 0.000 0.280 6 K C -1.873 174.726 176.600 -0.001 0.000 1.045 6 K CA -0.715 55.572 56.287 -0.000 0.000 1.059 6 K CB 0.227 32.727 32.500 -0.000 0.000 0.901 6 K HN 0.615 nan 8.250 nan 0.000 0.475 7 P HA 0.096 nan 4.420 nan 0.000 0.284 7 P C -1.053 176.247 177.300 0.000 0.000 1.292 7 P CA -0.668 62.431 63.100 -0.001 0.000 0.800 7 P CB 0.705 32.405 31.700 0.000 0.000 1.188 8 Q N 0.467 120.267 119.800 -0.000 0.000 2.293 8 Q HA 0.185 4.525 4.340 0.000 0.000 0.263 8 Q C 0.352 176.355 176.000 0.005 0.000 1.002 8 Q CA 0.508 56.312 55.803 0.002 0.000 0.910 8 Q CB 1.007 29.745 28.738 0.001 0.000 1.185 8 Q HN 0.448 nan 8.270 nan 0.000 0.401 9 M N 2.353 121.956 119.600 0.005 0.000 2.304 9 M HA 0.202 4.682 4.480 0.000 0.000 0.281 9 M C 0.052 176.358 176.300 0.008 0.000 1.014 9 M CA 0.273 55.577 55.300 0.007 0.000 1.054 9 M CB 0.870 33.473 32.600 0.005 0.000 1.551 9 M HN 0.184 nan 8.290 nan 0.000 0.548 10 R N 0.320 120.825 120.500 0.009 0.000 2.664 10 R HA 0.597 4.937 4.340 0.000 0.000 0.286 10 R C 0.638 176.947 176.300 0.015 0.000 0.967 10 R CA -0.251 55.856 56.100 0.011 0.000 0.933 10 R CB 1.196 31.502 30.300 0.009 0.000 1.146 10 R HN 0.266 nan 8.270 nan 0.000 0.468 11 G N 1.715 110.525 108.800 0.017 0.000 2.249 11 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 11 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 11 G C 0.545 175.461 174.900 0.028 0.000 1.036 11 G CA 0.182 45.295 45.100 0.022 0.000 0.824 11 G HN 0.583 nan 8.290 nan 0.000 0.504 12 L N -1.327 119.911 121.223 0.025 0.000 2.093 12 L HA -0.002 4.338 4.340 0.000 0.000 0.208 12 L C 2.804 179.698 176.870 0.040 0.000 1.085 12 L CA 1.448 56.306 54.840 0.030 0.000 0.755 12 L CB -0.359 41.714 42.059 0.023 0.000 0.904 12 L HN 0.403 nan 8.230 nan 0.000 0.435 13 L N -0.072 121.171 121.223 0.033 0.000 2.072 13 L HA -0.055 4.285 4.340 0.000 0.000 0.205 13 L C 2.590 179.489 176.870 0.049 0.000 1.079 13 L CA 1.884 56.745 54.840 0.034 0.000 0.752 13 L CB -0.667 41.405 42.059 0.021 0.000 0.906 13 L HN 0.122 nan 8.230 nan 0.000 0.436 14 A N -0.603 122.246 122.820 0.047 0.000 1.898 14 A HA -0.207 4.113 4.320 0.000 0.000 0.216 14 A C 2.354 179.987 177.584 0.082 0.000 1.181 14 A CA 1.574 53.645 52.037 0.057 0.000 0.620 14 A CB -0.496 18.532 19.000 0.045 0.000 0.819 14 A HN 0.389 nan 8.150 nan 0.000 0.442 15 R N -0.509 120.038 120.500 0.078 0.000 2.103 15 R HA -0.105 4.235 4.340 0.000 0.000 0.242 15 R C 2.396 178.800 176.300 0.173 0.000 1.142 15 R CA 1.765 57.924 56.100 0.099 0.000 0.960 15 R CB -0.473 29.867 30.300 0.067 0.000 0.858 15 R HN 0.606 nan 8.270 nan 0.000 0.439 16 R N 0.098 120.699 120.500 0.169 0.000 2.073 16 R HA -0.138 4.202 4.340 0.000 0.000 0.234 16 R C 2.058 178.522 176.300 0.273 0.000 1.134 16 R CA 1.609 57.859 56.100 0.250 0.000 0.952 16 R CB -0.412 29.961 30.300 0.122 0.000 0.850 16 R HN 0.208 nan 8.270 nan 0.000 0.433 17 L N 1.292 122.608 121.223 0.155 0.000 1.994 17 L HA -0.155 4.185 4.340 0.000 0.000 0.208 17 L C 2.386 179.358 176.870 0.170 0.000 1.071 17 L CA 1.733 56.651 54.840 0.129 0.000 0.745 17 L CB -0.329 41.780 42.059 0.082 0.000 0.892 17 L HN 0.081 nan 8.230 nan 0.000 0.431 18 R N -1.327 119.274 120.500 0.168 0.000 2.103 18 R HA -0.234 4.106 4.340 0.000 0.000 0.242 18 R C 2.229 178.664 176.300 0.224 0.000 1.142 18 R CA 1.878 58.077 56.100 0.165 0.000 0.960 18 R CB -0.881 29.500 30.300 0.134 0.000 0.858 18 R HN 0.407 nan 8.270 nan 0.000 0.439 19 F N 1.294 121.303 119.950 0.099 0.000 2.060 19 F HA -0.174 4.353 4.527 0.000 0.000 0.295 19 F C 2.189 177.994 175.800 0.008 0.000 1.120 19 F CA 1.526 59.556 58.000 0.049 0.000 1.205 19 F CB -0.711 38.327 39.000 0.062 0.000 0.986 19 F HN 0.040 nan 8.300 nan 0.000 0.470 20 H N -0.642 118.248 119.070 -0.300 0.000 2.457 20 H HA -0.092 4.464 4.556 0.000 0.000 0.294 20 H C 2.314 177.553 175.328 -0.148 0.000 1.064 20 H CA 1.348 57.157 56.048 -0.399 0.000 1.330 20 H CB -0.164 29.433 29.762 -0.275 0.000 1.395 20 H HN 0.285 nan 8.280 nan 0.000 0.541 21 I N 0.537 121.166 120.570 0.098 0.000 2.208 21 I HA -0.234 3.936 4.170 0.000 0.000 0.245 21 I C 2.402 178.705 176.117 0.310 0.000 1.097 21 I CA 0.798 62.210 61.300 0.186 0.000 1.363 21 I CB -0.354 37.802 38.000 0.259 0.000 1.051 21 I HN -0.049 nan 8.210 nan 0.000 0.413 22 V N 0.445 120.474 119.914 0.191 0.000 2.332 22 V HA -0.245 3.875 4.120 0.000 0.000 0.248 22 V C 2.441 178.614 176.094 0.131 0.000 1.055 22 V CA 2.039 64.446 62.300 0.178 0.000 1.038 22 V CB -1.475 30.400 31.823 0.087 0.000 0.651 22 V HN 0.590 nan 8.190 nan 0.000 0.450 23 G N -1.088 107.694 108.800 -0.030 0.000 2.484 23 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 23 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 23 G C 1.665 176.556 174.900 -0.015 0.000 1.130 23 G CA 0.855 45.910 45.100 -0.076 0.000 0.784 23 G HN 0.594 nan 8.290 nan 0.000 0.543 24 A N 0.573 123.383 122.820 -0.016 0.000 1.897 24 A HA 0.243 4.563 4.320 0.000 0.000 0.215 24 A C 2.053 179.566 177.584 -0.119 0.000 1.181 24 A CA 0.900 52.873 52.037 -0.106 0.000 0.620 24 A CB -0.440 18.422 19.000 -0.230 0.000 0.821 24 A HN 0.254 nan 8.150 nan 0.000 0.443 25 F N -1.073 118.887 119.950 0.016 0.000 2.186 25 F HA -0.127 4.400 4.527 0.000 0.000 0.299 25 F C 2.380 178.205 175.800 0.042 0.000 1.090 25 F CA 1.724 59.742 58.000 0.030 0.000 1.307 25 F CB -0.461 38.552 39.000 0.022 0.000 1.019 25 F HN 0.123 nan 8.300 nan 0.000 0.489 26 M N -0.203 119.518 119.600 0.201 0.000 2.065 26 M HA -0.189 4.291 4.480 0.000 0.000 0.259 26 M C 2.232 178.594 176.300 0.102 0.000 1.069 26 M CA 1.451 56.824 55.300 0.122 0.000 1.110 26 M CB -0.649 31.991 32.600 0.068 0.000 1.328 26 M HN -0.036 nan 8.290 nan 0.000 0.405 27 V N -0.331 119.641 119.914 0.096 0.000 2.261 27 V HA -0.286 3.834 4.120 0.000 0.000 0.246 27 V C 2.371 178.642 176.094 0.295 0.000 1.047 27 V CA 2.144 64.530 62.300 0.143 0.000 1.015 27 V CB -1.035 30.893 31.823 0.175 0.000 0.642 27 V HN 0.720 nan 8.190 nan 0.000 0.446 28 S N -0.429 115.410 115.700 0.232 0.000 2.419 28 S HA -0.112 4.358 4.470 0.000 0.000 0.233 28 S C 1.915 176.661 174.600 0.243 0.000 1.016 28 S CA 1.367 59.709 58.200 0.238 0.000 0.974 28 S CB -0.534 62.688 63.200 0.036 0.000 0.786 28 S HN 0.513 nan 8.310 nan 0.000 0.492 29 L N 1.174 122.517 121.223 0.201 0.000 2.131 29 L HA 0.100 4.440 4.340 0.000 0.000 0.206 29 L C 2.925 179.905 176.870 0.184 0.000 1.087 29 L CA 0.870 55.820 54.840 0.183 0.000 0.767 29 L CB -1.240 40.916 42.059 0.162 0.000 0.917 29 L HN 0.508 nan 8.230 nan 0.000 0.441 30 G N 0.376 109.260 108.800 0.140 0.000 2.587 30 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 30 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 30 G C 1.312 176.271 174.900 0.099 0.000 1.240 30 G CA 0.828 45.959 45.100 0.052 0.000 0.794 30 G HN 0.174 nan 8.290 nan 0.000 0.580 31 F N 1.958 121.977 119.950 0.115 0.000 2.085 31 F HA -0.163 4.364 4.527 0.000 0.000 0.299 31 F C 3.164 179.102 175.800 0.230 0.000 1.096 31 F CA 1.403 59.494 58.000 0.151 0.000 1.227 31 F CB -0.637 38.403 39.000 0.067 0.000 0.983 31 F HN 0.256 nan 8.300 nan 0.000 0.482 32 A N -0.117 122.922 122.820 0.364 0.000 1.883 32 A HA -0.247 4.073 4.320 0.000 0.000 0.217 32 A C 2.279 180.025 177.584 0.269 0.000 1.186 32 A CA 2.615 54.807 52.037 0.259 0.000 0.624 32 A CB -1.465 17.643 19.000 0.179 0.000 0.822 32 A HN 0.461 nan 8.150 nan 0.000 0.444 33 T N -3.745 110.971 114.554 0.270 0.000 2.985 33 T HA -0.056 4.294 4.350 0.000 0.000 0.266 33 T C 1.662 176.583 174.700 0.368 0.000 1.076 33 T CA 1.233 63.507 62.100 0.290 0.000 1.135 33 T CB -0.447 68.628 68.868 0.345 0.000 0.890 33 T HN 0.375 nan 8.240 nan 0.000 0.480 34 F N 0.934 121.012 119.950 0.214 0.000 2.134 34 F HA -0.008 4.519 4.527 0.000 0.000 0.299 34 F C 2.099 178.017 175.800 0.197 0.000 1.097 34 F CA 0.899 59.010 58.000 0.184 0.000 1.264 34 F CB -0.584 38.468 39.000 0.086 0.000 1.001 34 F HN 0.196 nan 8.300 nan 0.000 0.479 35 Y N 1.432 121.818 120.300 0.142 0.000 2.181 35 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 35 Y C 2.657 178.481 175.900 -0.127 0.000 1.146 35 Y CA 2.145 60.240 58.100 -0.008 0.000 1.164 35 Y CB -0.563 37.969 38.460 0.120 0.000 0.982 35 Y HN -0.046 nan 8.280 nan 0.000 0.515 36 K N 0.051 120.459 120.400 0.015 0.000 2.059 36 K HA -0.220 4.100 4.320 0.000 0.000 0.212 36 K C 1.762 178.030 176.600 -0.553 0.000 1.050 36 K CA 2.248 58.365 56.287 -0.284 0.000 0.927 36 K CB -0.691 31.589 32.500 -0.367 0.000 0.714 36 K HN 0.407 nan 8.250 nan 0.000 0.447 37 F N -0.038 119.814 119.950 -0.163 0.000 2.243 37 F HA 0.155 4.682 4.527 0.000 0.000 0.287 37 F C 2.451 178.068 175.800 -0.304 0.000 1.067 37 F CA 0.686 58.574 58.000 -0.186 0.000 1.304 37 F CB -0.889 38.039 39.000 -0.120 0.000 1.087 37 F HN 0.002 nan 8.300 nan 0.000 0.513 38 A N -0.449 122.167 122.820 -0.340 0.000 2.076 38 A HA -0.059 4.261 4.320 0.000 0.000 0.220 38 A C 1.969 179.301 177.584 -0.419 0.000 1.160 38 A CA 2.279 54.002 52.037 -0.523 0.000 0.653 38 A CB -0.724 17.507 19.000 -1.281 0.000 0.801 38 A HN 0.261 nan 8.150 nan 0.000 0.455 39 V N -2.816 116.796 119.914 -0.504 0.000 3.141 39 V HA 0.179 4.299 4.120 0.000 0.000 0.225 39 V C 2.568 178.394 176.094 -0.447 0.000 1.352 39 V CA 0.715 62.699 62.300 -0.528 0.000 1.316 39 V CB -0.524 30.762 31.823 -0.895 0.000 1.126 39 V HN 0.470 nan 8.190 nan 0.000 0.493 40 A N 0.275 122.788 122.820 -0.512 0.000 1.835 40 A HA -0.200 4.120 4.320 0.000 0.000 0.215 40 A C 1.964 179.430 177.584 -0.196 0.000 1.199 40 A CA 2.199 54.053 52.037 -0.305 0.000 0.615 40 A CB -0.621 18.227 19.000 -0.254 0.000 0.838 40 A HN 0.462 nan 8.150 nan 0.000 0.444 41 E N 0.034 120.107 120.200 -0.212 0.000 2.086 41 E HA -0.231 4.119 4.350 0.000 0.000 0.200 41 E C 2.028 178.599 176.600 -0.049 0.000 1.012 41 E CA 1.668 58.001 56.400 -0.111 0.000 0.812 41 E CB -0.264 29.397 29.700 -0.065 0.000 0.743 41 E HN 0.598 nan 8.360 nan 0.000 0.453 42 K N 0.661 121.020 120.400 -0.069 0.000 2.044 42 K HA -0.254 4.066 4.320 0.000 0.000 0.210 42 K C 2.255 178.850 176.600 -0.009 0.000 1.049 42 K CA 1.925 58.187 56.287 -0.041 0.000 0.927 42 K CB -0.268 32.187 32.500 -0.076 0.000 0.713 42 K HN 0.091 nan 8.250 nan 0.000 0.443 43 R N 0.434 120.925 120.500 -0.016 0.000 2.115 43 R HA -0.111 4.229 4.340 0.000 0.000 0.230 43 R C 2.010 178.395 176.300 0.143 0.000 1.111 43 R CA 1.350 57.499 56.100 0.080 0.000 0.976 43 R CB -0.022 30.313 30.300 0.059 0.000 0.870 43 R HN -0.005 nan 8.270 nan 0.000 0.445 44 K N 1.092 121.521 120.400 0.049 0.000 2.097 44 K HA -0.133 4.187 4.320 0.000 0.000 0.206 44 K C 1.914 178.574 176.600 0.101 0.000 1.049 44 K CA 1.583 57.900 56.287 0.051 0.000 0.933 44 K CB -0.064 32.436 32.500 -0.000 0.000 0.717 44 K HN 0.144 nan 8.250 nan 0.000 0.442 45 K N -0.524 119.925 120.400 0.081 0.000 2.076 45 K HA 0.014 4.334 4.320 0.000 0.000 0.204 45 K C 1.977 178.635 176.600 0.096 0.000 1.051 45 K CA 0.966 57.301 56.287 0.080 0.000 0.949 45 K CB -0.121 32.409 32.500 0.050 0.000 0.726 45 K HN 0.084 nan 8.250 nan 0.000 0.443 46 A N 0.819 123.686 122.820 0.079 0.000 1.884 46 A HA -0.219 4.101 4.320 0.000 0.000 0.219 46 A C 1.995 179.579 177.584 0.000 0.000 1.197 46 A CA 1.698 53.743 52.037 0.013 0.000 0.637 46 A CB -1.138 17.832 19.000 -0.051 0.000 0.827 46 A HN 0.461 nan 8.150 nan 0.000 0.450 47 Y N -0.219 120.107 120.300 0.043 0.000 2.224 47 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 47 Y C 2.925 178.967 175.900 0.238 0.000 1.146 47 Y CA 0.913 59.081 58.100 0.114 0.000 1.182 47 Y CB -0.586 37.938 38.460 0.107 0.000 0.983 47 Y HN 0.350 nan 8.280 nan 0.000 0.524 48 A N 0.197 123.194 122.820 0.296 0.000 1.858 48 A HA -0.217 4.103 4.320 0.000 0.000 0.216 48 A C 1.965 179.673 177.584 0.206 0.000 1.190 48 A CA 2.129 54.304 52.037 0.231 0.000 0.617 48 A CB -0.861 18.228 19.000 0.148 0.000 0.827 48 A HN 0.341 nan 8.150 nan 0.000 0.443 49 D N -1.140 119.349 120.400 0.150 0.000 2.104 49 D HA -0.152 4.488 4.640 0.000 0.000 0.194 49 D C 1.625 177.993 176.300 0.113 0.000 0.994 49 D CA 1.407 55.470 54.000 0.105 0.000 0.830 49 D CB -0.494 40.347 40.800 0.069 0.000 0.959 49 D HN 0.444 nan 8.370 nan 0.000 0.452 50 F N 0.683 120.585 119.950 -0.080 0.000 2.011 50 F HA -0.298 4.229 4.527 0.000 0.000 0.296 50 F C 1.916 177.622 175.800 -0.156 0.000 1.144 50 F CA 1.568 59.440 58.000 -0.214 0.000 1.185 50 F CB -0.692 38.016 39.000 -0.486 0.000 0.961 50 F HN -0.027 nan 8.300 nan 0.000 0.485 51 Y N 0.564 121.072 120.300 0.347 0.000 2.680 51 Y HA -0.029 4.521 4.550 0.000 0.000 0.303 51 Y C 2.374 178.358 175.900 0.139 0.000 1.166 51 Y CA 0.781 59.012 58.100 0.218 0.000 1.344 51 Y CB -0.845 37.761 38.460 0.244 0.000 1.002 51 Y HN 0.140 nan 8.280 nan 0.000 0.537 52 R N 1.105 121.723 120.500 0.196 0.000 2.070 52 R HA -0.152 4.188 4.340 0.000 0.000 0.233 52 R C 0.007 176.365 176.300 0.097 0.000 1.137 52 R CA 1.980 58.160 56.100 0.132 0.000 0.945 52 R CB -0.124 30.227 30.300 0.085 0.000 0.845 52 R HN 0.335 nan 8.270 nan 0.000 0.430 53 N N -0.543 118.186 118.700 0.049 0.000 2.598 53 N HA 0.053 4.793 4.740 0.000 0.000 0.309 53 N C -1.531 173.975 175.510 -0.006 0.000 1.645 53 N CA -0.318 52.742 53.050 0.018 0.000 0.936 53 N CB 0.807 39.286 38.487 -0.014 0.000 1.323 53 N HN 0.177 nan 8.380 nan 0.000 0.497 54 Y N 1.418 121.661 120.300 -0.095 0.000 2.319 54 Y HA 0.328 4.878 4.550 0.000 0.000 0.328 54 Y C -0.469 175.410 175.900 -0.036 0.000 1.133 54 Y CA -0.498 57.507 58.100 -0.157 0.000 1.265 54 Y CB 0.803 39.151 38.460 -0.185 0.000 1.218 54 Y HN 0.078 nan 8.280 nan 0.000 0.508 55 D N 3.520 123.468 120.400 -0.753 0.000 2.440 55 D HA 0.137 4.777 4.640 0.000 0.000 0.252 55 D C 0.462 176.263 176.300 -0.831 0.000 1.180 55 D CA -0.069 53.599 54.000 -0.554 0.000 0.894 55 D CB 1.148 41.781 40.800 -0.278 0.000 1.111 55 D HN 0.652 nan 8.370 nan 0.000 0.544 56 S N 3.219 118.487 115.700 -0.719 0.000 2.399 56 S HA -0.224 4.246 4.470 0.000 0.000 0.231 56 S C 1.822 176.395 174.600 -0.045 0.000 1.022 56 S CA 0.520 58.522 58.200 -0.329 0.000 0.983 56 S CB -0.164 63.094 63.200 0.097 0.000 0.803 56 S HN 0.463 nan 8.310 nan 0.000 0.480 57 M N 2.295 121.871 119.600 -0.039 0.000 2.132 57 M HA 0.093 4.573 4.480 0.000 0.000 0.263 57 M C 2.126 178.494 176.300 0.113 0.000 1.065 57 M CA 1.645 57.002 55.300 0.094 0.000 1.122 57 M CB -0.583 32.048 32.600 0.052 0.000 1.365 57 M HN 0.407 nan 8.290 nan 0.000 0.411 58 K N -0.471 119.917 120.400 -0.019 0.000 2.009 58 K HA -0.254 4.066 4.320 0.000 0.000 0.210 58 K C 1.842 178.438 176.600 -0.006 0.000 1.049 58 K CA 2.173 58.442 56.287 -0.031 0.000 0.929 58 K CB -0.526 31.919 32.500 -0.091 0.000 0.714 58 K HN 0.308 nan 8.250 nan 0.000 0.440 59 D N -0.071 120.317 120.400 -0.021 0.000 2.133 59 D HA -0.231 4.409 4.640 0.000 0.000 0.192 59 D C 1.744 178.145 176.300 0.167 0.000 1.001 59 D CA 1.304 55.350 54.000 0.077 0.000 0.844 59 D CB -0.271 40.617 40.800 0.147 0.000 0.944 59 D HN 0.321 nan 8.370 nan 0.000 0.447 60 F N 1.522 121.536 119.950 0.107 0.000 2.075 60 F HA -0.135 4.392 4.527 0.000 0.000 0.297 60 F C 2.161 178.078 175.800 0.194 0.000 1.113 60 F CA 1.473 59.595 58.000 0.203 0.000 1.218 60 F CB -0.454 38.627 39.000 0.136 0.000 0.984 60 F HN -0.125 nan 8.300 nan 0.000 0.472 61 E N 0.919 120.968 120.200 -0.252 0.000 2.049 61 E HA -0.254 4.096 4.350 0.000 0.000 0.198 61 E C 2.149 178.595 176.600 -0.257 0.000 1.007 61 E CA 1.936 58.133 56.400 -0.338 0.000 0.809 61 E CB -0.678 28.964 29.700 -0.097 0.000 0.749 61 E HN 0.635 nan 8.360 nan 0.000 0.450 62 E N 0.214 120.331 120.200 -0.138 0.000 2.070 62 E HA -0.201 4.149 4.350 0.000 0.000 0.197 62 E C 2.241 178.750 176.600 -0.151 0.000 1.004 62 E CA 1.369 57.704 56.400 -0.108 0.000 0.805 62 E CB -0.238 29.428 29.700 -0.056 0.000 0.744 62 E HN 0.264 nan 8.360 nan 0.000 0.451 63 M N 0.106 119.605 119.600 -0.167 0.000 2.117 63 M HA -0.164 4.316 4.480 0.000 0.000 0.262 63 M C 2.543 178.611 176.300 -0.386 0.000 1.065 63 M CA 1.288 56.422 55.300 -0.276 0.000 1.114 63 M CB -0.261 32.187 32.600 -0.252 0.000 1.361 63 M HN 0.025 nan 8.290 nan 0.000 0.408 64 R N 0.923 121.205 120.500 -0.363 0.000 2.080 64 R HA -0.172 4.168 4.340 0.000 0.000 0.236 64 R C 2.023 178.218 176.300 -0.175 0.000 1.137 64 R CA 1.743 57.689 56.100 -0.256 0.000 0.943 64 R CB -0.098 29.894 30.300 -0.514 0.000 0.846 64 R HN 0.289 nan 8.270 nan 0.000 0.431 65 K N -0.354 119.939 120.400 -0.178 0.000 2.147 65 K HA -0.084 4.236 4.320 0.000 0.000 0.205 65 K C 1.862 178.398 176.600 -0.105 0.000 1.049 65 K CA 1.197 57.416 56.287 -0.114 0.000 0.936 65 K CB -0.047 32.394 32.500 -0.099 0.000 0.722 65 K HN 0.248 nan 8.250 nan 0.000 0.446 66 A N 0.380 123.118 122.820 -0.137 0.000 2.168 66 A HA 0.058 4.378 4.320 0.000 0.000 0.215 66 A C 1.470 178.981 177.584 -0.122 0.000 1.152 66 A CA 1.121 53.084 52.037 -0.124 0.000 0.716 66 A CB -0.484 18.431 19.000 -0.142 0.000 0.794 66 A HN 0.444 nan 8.150 nan 0.000 0.465 67 G N -0.168 108.553 108.800 -0.132 0.000 2.143 67 G HA2 -0.352 3.608 3.960 0.000 0.000 0.248 67 G HA3 -0.352 3.608 3.960 0.000 0.000 0.248 67 G C 0.887 175.715 174.900 -0.121 0.000 0.991 67 G CA 0.713 45.756 45.100 -0.095 0.000 0.689 67 G HN 1.241 nan 8.290 nan 0.000 0.522 68 I N -3.197 117.224 120.570 -0.249 0.000 2.252 68 I HA 0.271 4.441 4.170 0.000 0.000 0.245 68 I C 1.419 177.422 176.117 -0.189 0.000 1.102 68 I CA 0.328 61.464 61.300 -0.274 0.000 1.385 68 I CB -0.332 37.425 38.000 -0.406 0.000 1.064 68 I HN -0.038 nan 8.210 nan 0.000 0.414 69 F N 2.692 122.667 119.950 0.042 0.000 2.496 69 F HA 0.139 4.666 4.527 0.000 0.000 0.344 69 F C 1.616 177.449 175.800 0.054 0.000 1.155 69 F CA -0.506 57.536 58.000 0.070 0.000 1.302 69 F CB 0.373 39.448 39.000 0.124 0.000 1.159 69 F HN 0.213 nan 8.300 nan 0.000 0.595 70 Q N -0.900 119.080 119.800 0.300 0.000 2.171 70 Q HA 0.154 4.494 4.340 0.000 0.000 0.218 70 Q C 0.383 176.462 176.000 0.132 0.000 0.822 70 Q CA 0.449 56.351 55.803 0.166 0.000 0.987 70 Q CB 0.287 29.094 28.738 0.115 0.000 1.144 70 Q HN 0.585 nan 8.270 nan 0.000 0.494 71 S N -0.545 115.244 115.700 0.148 0.000 2.730 71 S HA 0.679 5.149 4.470 0.000 0.000 0.244 71 S C 0.217 174.872 174.600 0.091 0.000 1.022 71 S CA -0.028 58.218 58.200 0.076 0.000 1.014 71 S CB 1.278 64.487 63.200 0.013 0.000 0.963 71 S HN 0.418 nan 8.310 nan 0.000 0.540 72 A N 1.343 124.268 122.820 0.174 0.000 2.599 72 A HA 0.469 4.789 4.320 0.000 0.000 0.300 72 A C -0.403 177.314 177.584 0.222 0.000 1.151 72 A CA -0.803 51.360 52.037 0.209 0.000 0.883 72 A CB 0.592 19.774 19.000 0.303 0.000 1.480 72 A HN 0.262 nan 8.150 nan 0.000 0.401 73 K N 0.000 120.481 120.400 0.136 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.342 56.287 0.091 0.000 0.838 73 K CB 0.000 32.538 32.500 0.063 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543