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 1urn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVPETRPNHT IYINNLNEKI KKDELKKSLH AIFSRFGQIL DILVSRSLKM DATA SEQUENCE RGQAFVIFKE VSSATNALRS MQGFPFYDKP MRIQYAKTDS DIIAKM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 V N -0.311 119.610 119.914 0.011 0.000 2.498 3 V HA 0.545 4.665 4.120 -0.000 0.000 0.283 3 V C -2.052 174.057 176.094 0.025 0.000 1.015 3 V CA -1.460 60.850 62.300 0.017 0.000 0.867 3 V CB 1.355 33.191 31.823 0.022 0.000 1.025 3 V HN 0.273 nan 8.190 nan 0.000 0.441 4 P HA -0.062 nan 4.420 nan 0.000 0.220 4 P C 1.118 178.455 177.300 0.062 0.000 1.148 4 P CA 1.145 64.262 63.100 0.028 0.000 0.803 4 P CB 0.510 32.221 31.700 0.018 0.000 0.782 5 E N -0.404 119.834 120.200 0.063 0.000 2.268 5 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 5 E C 1.773 178.486 176.600 0.187 0.000 0.995 5 E CA 1.767 58.224 56.400 0.095 0.000 0.836 5 E CB -0.966 28.757 29.700 0.037 0.000 0.763 5 E HN 0.413 nan 8.360 nan 0.000 0.491 6 T N -2.064 112.584 114.554 0.157 0.000 3.081 6 T HA 0.158 4.508 4.350 -0.000 0.000 0.250 6 T C 0.782 175.600 174.700 0.196 0.000 1.100 6 T CA -0.314 61.909 62.100 0.205 0.000 1.038 6 T CB 0.125 69.056 68.868 0.105 0.000 0.962 6 T HN -0.138 nan 8.240 nan 0.000 0.516 7 R N 2.490 123.034 120.500 0.073 0.000 2.265 7 R HA 0.392 4.732 4.340 -0.000 0.000 0.314 7 R C -2.815 173.185 176.300 -0.499 0.000 1.053 7 R CA -2.202 53.822 56.100 -0.126 0.000 0.931 7 R CB 0.363 30.614 30.300 -0.082 0.000 1.024 7 R HN 0.170 nan 8.270 nan 0.000 0.457 8 P HA -0.155 nan 4.420 nan 0.000 0.261 8 P C -0.862 176.041 177.300 -0.663 0.000 1.173 8 P CA 0.538 62.859 63.100 -1.299 0.000 0.760 8 P CB 0.447 31.753 31.700 -0.656 0.000 0.783 9 N N 1.523 119.905 118.700 -0.531 0.000 2.525 9 N HA 0.138 4.878 4.740 -0.000 0.000 0.270 9 N C 0.596 176.148 175.510 0.070 0.000 1.321 9 N CA -0.486 52.528 53.050 -0.060 0.000 0.797 9 N CB 0.922 39.470 38.487 0.102 0.000 1.529 9 N HN 0.301 nan 8.380 nan 0.000 0.491 10 H N -0.224 118.900 119.070 0.089 0.000 2.457 10 H HA 0.068 4.624 4.556 0.000 0.000 0.294 10 H C 0.047 175.522 175.328 0.245 0.000 1.064 10 H CA 1.427 57.566 56.048 0.150 0.000 1.330 10 H CB 0.330 30.160 29.762 0.115 0.000 1.395 10 H HN 0.291 nan 8.280 nan 0.000 0.541 11 T N 2.248 117.010 114.554 0.346 0.000 2.794 11 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 11 T C 0.206 175.087 174.700 0.302 0.000 0.987 11 T CA -0.720 61.560 62.100 0.299 0.000 0.993 11 T CB 1.187 70.221 68.868 0.277 0.000 0.939 11 T HN 0.194 nan 8.240 nan 0.000 0.449 12 I N 0.742 121.428 120.570 0.193 0.000 2.437 12 I HA 0.634 4.804 4.170 -0.000 0.000 0.298 12 I C -0.949 175.159 176.117 -0.015 0.000 0.984 12 I CA -1.284 60.045 61.300 0.049 0.000 1.214 12 I CB 1.100 39.029 38.000 -0.118 0.000 1.365 12 I HN 0.548 nan 8.210 nan 0.000 0.469 13 Y N 6.678 126.865 120.300 -0.189 0.000 2.342 13 Y HA 0.702 5.252 4.550 -0.000 0.000 0.338 13 Y C -1.029 174.680 175.900 -0.318 0.000 0.965 13 Y CA -0.792 57.083 58.100 -0.376 0.000 1.159 13 Y CB 1.046 39.326 38.460 -0.299 0.000 1.157 13 Y HN 0.529 nan 8.280 nan 0.000 0.486 14 I N 7.752 127.806 120.570 -0.859 0.000 2.404 14 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 14 I C -0.628 175.027 176.117 -0.770 0.000 0.992 14 I CA -0.725 60.215 61.300 -0.599 0.000 1.149 14 I CB 1.501 39.301 38.000 -0.333 0.000 1.315 14 I HN 0.736 nan 8.210 nan 0.000 0.446 15 N N 4.077 122.496 118.700 -0.468 0.000 3.038 15 N HA 0.347 5.087 4.740 -0.000 0.000 0.307 15 N C -0.131 175.324 175.510 -0.093 0.000 1.441 15 N CA -0.839 52.027 53.050 -0.306 0.000 0.772 15 N CB 0.804 39.157 38.487 -0.224 0.000 1.651 15 N HN 0.566 nan 8.380 nan 0.000 0.593 16 N N -1.724 116.960 118.700 -0.027 0.000 2.776 16 N HA -0.140 4.599 4.740 -0.000 0.000 0.249 16 N C -1.455 174.087 175.510 0.054 0.000 1.111 16 N CA 0.541 53.603 53.050 0.021 0.000 0.711 16 N CB -1.591 36.916 38.487 0.033 0.000 1.065 16 N HN 0.553 nan 8.380 nan 0.000 0.556 17 L N 0.179 121.429 121.223 0.046 0.000 2.357 17 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 17 L C 1.073 177.969 176.870 0.043 0.000 1.080 17 L CA -0.842 54.057 54.840 0.100 0.000 0.803 17 L CB 0.747 42.867 42.059 0.101 0.000 1.174 17 L HN 0.206 nan 8.230 nan 0.000 0.443 18 N N 2.095 120.813 118.700 0.030 0.000 2.429 18 N HA -0.067 4.673 4.740 -0.000 0.000 0.271 18 N C 0.592 176.048 175.510 -0.090 0.000 1.272 18 N CA 0.376 53.402 53.050 -0.041 0.000 0.921 18 N CB 0.675 39.118 38.487 -0.072 0.000 1.128 18 N HN 0.581 nan 8.380 nan 0.000 0.481 19 E N 1.685 121.852 120.200 -0.055 0.000 2.478 19 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 19 E C 0.951 177.504 176.600 -0.078 0.000 1.046 19 E CA 0.476 56.843 56.400 -0.055 0.000 0.870 19 E CB 0.280 29.965 29.700 -0.026 0.000 0.818 19 E HN 0.474 nan 8.360 nan 0.000 0.527 20 K N 0.241 120.579 120.400 -0.103 0.000 2.296 20 K HA 0.037 4.357 4.320 -0.000 0.000 0.200 20 K C 0.921 177.424 176.600 -0.160 0.000 1.048 20 K CA 0.348 56.571 56.287 -0.107 0.000 0.966 20 K CB -0.120 32.323 32.500 -0.095 0.000 0.754 20 K HN 0.136 nan 8.250 nan 0.000 0.466 21 I N 2.789 123.200 120.570 -0.265 0.000 2.587 21 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 21 I C 0.688 176.694 176.117 -0.186 0.000 1.134 21 I CA -0.228 60.866 61.300 -0.344 0.000 1.410 21 I CB -0.308 37.267 38.000 -0.709 0.000 1.392 21 I HN 0.167 nan 8.210 nan 0.000 0.545 22 K N 5.711 126.034 120.400 -0.128 0.000 2.219 22 K HA 0.124 4.444 4.320 -0.000 0.000 0.258 22 K C 1.188 177.762 176.600 -0.043 0.000 1.008 22 K CA -0.601 55.647 56.287 -0.066 0.000 0.928 22 K CB 1.175 33.648 32.500 -0.045 0.000 0.983 22 K HN 0.397 nan 8.250 nan 0.000 0.484 23 K N 1.194 121.585 120.400 -0.016 0.000 2.020 23 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 23 K C 1.343 177.956 176.600 0.022 0.000 1.050 23 K CA 1.899 58.190 56.287 0.008 0.000 0.929 23 K CB -0.070 32.438 32.500 0.014 0.000 0.714 23 K HN 0.506 nan 8.250 nan 0.000 0.443 24 D N 0.399 120.809 120.400 0.016 0.000 2.104 24 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 24 D C 1.859 178.184 176.300 0.042 0.000 0.994 24 D CA 1.138 55.153 54.000 0.025 0.000 0.830 24 D CB -0.160 40.649 40.800 0.015 0.000 0.959 24 D HN 0.347 nan 8.370 nan 0.000 0.452 25 E N -0.067 120.152 120.200 0.031 0.000 2.072 25 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 25 E C 2.142 178.806 176.600 0.106 0.000 0.985 25 E CA 0.375 56.810 56.400 0.058 0.000 0.801 25 E CB -0.056 29.655 29.700 0.019 0.000 0.750 25 E HN 0.064 nan 8.360 nan 0.000 0.452 26 L N 1.531 122.787 121.223 0.056 0.000 2.017 26 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 26 L C 2.045 179.045 176.870 0.217 0.000 1.073 26 L CA 1.933 56.850 54.840 0.128 0.000 0.745 26 L CB -0.305 41.782 42.059 0.046 0.000 0.894 26 L HN -0.029 nan 8.230 nan 0.000 0.432 27 K N -0.558 119.930 120.400 0.147 0.000 2.097 27 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 27 K C 2.223 178.935 176.600 0.187 0.000 1.049 27 K CA 1.656 58.035 56.287 0.155 0.000 0.933 27 K CB -0.223 32.337 32.500 0.099 0.000 0.717 27 K HN 0.292 nan 8.250 nan 0.000 0.442 28 K N 0.683 121.176 120.400 0.155 0.000 2.057 28 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 28 K C 2.092 178.819 176.600 0.212 0.000 1.049 28 K CA 1.582 57.957 56.287 0.147 0.000 0.931 28 K CB 0.063 32.623 32.500 0.099 0.000 0.714 28 K HN -0.027 nan 8.250 nan 0.000 0.440 29 S N 1.208 117.074 115.700 0.277 0.000 2.383 29 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 29 S C 1.859 176.664 174.600 0.342 0.000 1.026 29 S CA 0.875 59.288 58.200 0.354 0.000 0.981 29 S CB -0.130 63.404 63.200 0.556 0.000 0.818 29 S HN 0.247 nan 8.310 nan 0.000 0.472 30 L N 0.575 122.019 121.223 0.367 0.000 2.056 30 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 30 L C 2.627 179.660 176.870 0.272 0.000 1.078 30 L CA 1.317 56.329 54.840 0.287 0.000 0.749 30 L CB -0.572 41.654 42.059 0.279 0.000 0.901 30 L HN 0.427 nan 8.230 nan 0.000 0.433 31 H N 0.110 119.273 119.070 0.156 0.000 2.321 31 H HA -0.138 4.418 4.556 0.000 0.000 0.300 31 H C 2.155 177.535 175.328 0.086 0.000 1.087 31 H CA 1.591 57.707 56.048 0.113 0.000 1.319 31 H CB 0.287 30.092 29.762 0.072 0.000 1.379 31 H HN 0.331 nan 8.280 nan 0.000 0.501 32 A N 1.094 124.032 122.820 0.197 0.000 1.892 32 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 32 A C 2.743 180.306 177.584 -0.035 0.000 1.188 32 A CA 1.761 53.851 52.037 0.088 0.000 0.631 32 A CB -0.841 18.204 19.000 0.076 0.000 0.822 32 A HN 0.433 nan 8.150 nan 0.000 0.447 33 I N -2.472 118.032 120.570 -0.112 0.000 2.286 33 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 33 I C 1.915 177.815 176.117 -0.363 0.000 1.104 33 I CA 1.115 62.210 61.300 -0.341 0.000 1.397 33 I CB -0.170 37.496 38.000 -0.557 0.000 1.072 33 I HN 0.295 nan 8.210 nan 0.000 0.417 34 F N 0.520 120.489 119.950 0.030 0.000 2.664 34 F HA -0.054 4.473 4.527 -0.000 0.000 0.296 34 F C 2.747 178.683 175.800 0.226 0.000 1.125 34 F CA 0.735 58.893 58.000 0.262 0.000 1.444 34 F CB -0.486 38.625 39.000 0.185 0.000 1.114 34 F HN 0.050 nan 8.300 nan 0.000 0.576 35 S N 1.097 116.852 115.700 0.092 0.000 2.419 35 S HA -0.249 4.221 4.470 -0.000 0.000 0.233 35 S C 2.077 176.672 174.600 -0.007 0.000 1.016 35 S CA 1.020 59.228 58.200 0.014 0.000 0.974 35 S CB -0.765 62.409 63.200 -0.043 0.000 0.786 35 S HN 0.591 nan 8.310 nan 0.000 0.492 36 R N 0.195 120.576 120.500 -0.197 0.000 2.189 36 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 36 R C 1.231 177.273 176.300 -0.429 0.000 1.092 36 R CA 1.286 57.162 56.100 -0.373 0.000 0.989 36 R CB -0.766 29.215 30.300 -0.532 0.000 0.876 36 R HN 0.464 nan 8.270 nan 0.000 0.457 37 F N 0.739 120.729 119.950 0.067 0.000 2.615 37 F HA 0.352 4.879 4.527 -0.000 0.000 0.297 37 F C 1.342 177.136 175.800 -0.010 0.000 1.124 37 F CA 0.871 58.870 58.000 -0.002 0.000 1.451 37 F CB 0.384 39.344 39.000 -0.067 0.000 1.103 37 F HN 0.373 nan 8.300 nan 0.000 0.569 38 G N -0.595 108.354 108.800 0.248 0.000 2.356 38 G HA2 0.054 4.014 3.960 -0.000 0.000 0.300 38 G HA3 0.054 4.014 3.960 -0.000 0.000 0.300 38 G C -1.624 173.459 174.900 0.306 0.000 1.331 38 G CA -1.151 44.080 45.100 0.218 0.000 0.905 38 G HN -0.083 nan 8.290 nan 0.000 0.587 39 Q N -0.284 119.654 119.800 0.231 0.000 2.274 39 Q HA 0.363 4.703 4.340 -0.000 0.000 0.280 39 Q C -0.102 176.027 176.000 0.214 0.000 1.047 39 Q CA 0.168 56.084 55.803 0.188 0.000 0.907 39 Q CB 0.274 29.097 28.738 0.142 0.000 1.171 39 Q HN 0.390 nan 8.270 nan 0.000 0.381 40 I N 5.499 126.108 120.570 0.064 0.000 2.331 40 I HA 0.002 4.172 4.170 -0.000 0.000 0.292 40 I C 0.972 177.091 176.117 0.003 0.000 0.998 40 I CA -0.299 60.926 61.300 -0.125 0.000 1.267 40 I CB 1.134 38.905 38.000 -0.383 0.000 1.386 40 I HN 0.726 nan 8.210 nan 0.000 0.476 41 L N 3.904 125.120 121.223 -0.011 0.000 2.068 41 L HA 0.084 4.424 4.340 -0.000 0.000 0.204 41 L C 0.440 177.323 176.870 0.020 0.000 1.076 41 L CA 1.266 56.121 54.840 0.026 0.000 0.753 41 L CB -0.096 41.980 42.059 0.027 0.000 0.910 41 L HN 0.662 nan 8.230 nan 0.000 0.439 42 D N -2.099 118.292 120.400 -0.014 0.000 2.671 42 D HA 0.437 5.077 4.640 -0.000 0.000 0.273 42 D C -1.427 174.867 176.300 -0.010 0.000 1.264 42 D CA -0.433 53.574 54.000 0.011 0.000 0.788 42 D CB 2.118 42.924 40.800 0.010 0.000 1.324 42 D HN -0.162 nan 8.370 nan 0.000 0.424 43 I N 1.963 122.552 120.570 0.032 0.000 2.468 43 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 43 I C -0.568 175.588 176.117 0.066 0.000 1.038 43 I CA -0.618 60.703 61.300 0.035 0.000 1.083 43 I CB 1.616 39.652 38.000 0.060 0.000 1.223 43 I HN 0.130 nan 8.210 nan 0.000 0.443 44 L N 6.973 128.258 121.223 0.103 0.000 2.272 44 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 44 L C -0.590 176.384 176.870 0.174 0.000 1.032 44 L CA -0.733 54.180 54.840 0.121 0.000 0.810 44 L CB 1.625 43.744 42.059 0.099 0.000 1.205 44 L HN 0.284 nan 8.230 nan 0.000 0.422 45 V N 2.406 122.391 119.914 0.118 0.000 2.638 45 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 45 V C -0.334 175.810 176.094 0.084 0.000 1.052 45 V CA -0.350 62.012 62.300 0.104 0.000 0.885 45 V CB 2.346 34.214 31.823 0.074 0.000 0.999 45 V HN 0.829 nan 8.190 nan 0.000 0.424 46 S N 4.427 120.178 115.700 0.086 0.000 2.541 46 S HA 0.588 5.058 4.470 -0.000 0.000 0.280 46 S C 0.004 174.634 174.600 0.051 0.000 1.112 46 S CA -0.742 57.497 58.200 0.065 0.000 0.925 46 S CB 1.871 65.116 63.200 0.075 0.000 1.067 46 S HN 0.697 nan 8.310 nan 0.000 0.479 47 R N 1.754 122.273 120.500 0.033 0.000 2.507 47 R HA 0.203 4.543 4.340 -0.000 0.000 0.298 47 R C 0.762 177.076 176.300 0.023 0.000 0.999 47 R CA -0.009 56.104 56.100 0.022 0.000 1.082 47 R CB 0.414 30.719 30.300 0.007 0.000 1.246 47 R HN 0.774 nan 8.270 nan 0.000 0.553 48 S N 0.113 115.832 115.700 0.031 0.000 2.598 48 S HA -0.045 4.425 4.470 -0.000 0.000 0.256 48 S C 1.290 175.909 174.600 0.031 0.000 1.350 48 S CA -0.562 57.655 58.200 0.029 0.000 0.984 48 S CB 0.767 63.987 63.200 0.033 0.000 0.930 48 S HN 0.178 nan 8.310 nan 0.000 0.577 49 L N 0.629 121.868 121.223 0.028 0.000 2.046 49 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 49 L C 2.286 179.178 176.870 0.038 0.000 1.077 49 L CA 1.892 56.748 54.840 0.028 0.000 0.747 49 L CB -0.812 41.261 42.059 0.022 0.000 0.896 49 L HN 0.621 nan 8.230 nan 0.000 0.432 50 K N -1.052 119.375 120.400 0.045 0.000 2.062 50 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 50 K C 1.772 178.423 176.600 0.085 0.000 1.051 50 K CA 1.136 57.459 56.287 0.060 0.000 0.941 50 K CB -0.294 32.241 32.500 0.059 0.000 0.719 50 K HN 0.303 nan 8.250 nan 0.000 0.440 51 M N 1.123 120.777 119.600 0.090 0.000 2.428 51 M HA 0.051 4.531 4.480 -0.000 0.000 0.239 51 M C 0.405 176.758 176.300 0.088 0.000 1.121 51 M CA 0.062 55.435 55.300 0.121 0.000 1.019 51 M CB -0.450 32.234 32.600 0.139 0.000 1.485 51 M HN 0.036 nan 8.290 nan 0.000 0.484 52 R N -0.168 120.366 120.500 0.056 0.000 2.679 52 R HA 0.446 4.786 4.340 -0.000 0.000 0.269 52 R C 0.943 177.256 176.300 0.021 0.000 1.076 52 R CA 0.741 56.860 56.100 0.032 0.000 1.160 52 R CB -0.072 30.239 30.300 0.020 0.000 1.054 52 R HN 0.287 nan 8.270 nan 0.000 0.507 53 G N 0.331 109.131 108.800 0.001 0.000 2.162 53 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 53 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 53 G C -0.329 174.539 174.900 -0.053 0.000 0.976 53 G CA 0.600 45.693 45.100 -0.011 0.000 0.655 53 G HN 0.664 nan 8.290 nan 0.000 0.533 54 Q N -0.861 118.893 119.800 -0.077 0.000 2.451 54 Q HA 0.824 5.164 4.340 -0.000 0.000 0.281 54 Q C -0.280 175.603 176.000 -0.195 0.000 1.099 54 Q CA -0.233 55.433 55.803 -0.228 0.000 0.806 54 Q CB 2.455 31.088 28.738 -0.175 0.000 1.419 54 Q HN 1.119 nan 8.270 nan 0.000 0.427 55 A N 0.978 123.555 122.820 -0.404 0.000 2.594 55 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 55 A C -1.934 175.376 177.584 -0.456 0.000 1.071 55 A CA -0.572 51.330 52.037 -0.226 0.000 0.685 55 A CB 1.044 19.983 19.000 -0.101 0.000 1.285 55 A HN 0.552 nan 8.150 nan 0.000 0.405 56 F N 1.205 121.118 119.950 -0.061 0.000 2.403 56 F HA 0.502 5.029 4.527 -0.000 0.000 0.355 56 F C 0.023 175.759 175.800 -0.107 0.000 1.119 56 F CA -0.585 57.394 58.000 -0.035 0.000 1.007 56 F CB 2.182 41.204 39.000 0.036 0.000 1.194 56 F HN 0.253 nan 8.300 nan 0.000 0.443 57 V N 5.662 125.525 119.914 -0.085 0.000 2.333 57 V HA 0.334 4.454 4.120 -0.000 0.000 0.274 57 V C 0.181 176.128 176.094 -0.244 0.000 1.028 57 V CA -0.601 61.531 62.300 -0.280 0.000 0.851 57 V CB 0.971 32.444 31.823 -0.582 0.000 1.000 57 V HN 0.506 nan 8.190 nan 0.000 0.456 58 I N 5.754 126.208 120.570 -0.192 0.000 2.297 58 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 58 I C -0.408 175.631 176.117 -0.130 0.000 1.033 58 I CA -0.044 61.223 61.300 -0.055 0.000 1.253 58 I CB 0.518 38.525 38.000 0.010 0.000 1.396 58 I HN 0.355 nan 8.210 nan 0.000 0.476 59 F N 5.092 125.107 119.950 0.109 0.000 2.397 59 F HA 0.287 4.814 4.527 0.000 0.000 0.331 59 F C 1.536 177.463 175.800 0.211 0.000 1.090 59 F CA -0.471 57.597 58.000 0.114 0.000 1.065 59 F CB 1.308 40.352 39.000 0.074 0.000 1.184 59 F HN 0.428 nan 8.300 nan 0.000 0.499 60 K N 0.461 121.079 120.400 0.364 0.000 2.147 60 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 60 K C -0.242 176.580 176.600 0.370 0.000 1.049 60 K CA 1.291 57.758 56.287 0.299 0.000 0.936 60 K CB 0.200 32.817 32.500 0.196 0.000 0.722 60 K HN 0.493 nan 8.250 nan 0.000 0.446 61 E N 0.394 120.738 120.200 0.239 0.000 2.222 61 E HA 0.070 4.420 4.350 -0.000 0.000 0.267 61 E C 0.821 177.317 176.600 -0.172 0.000 0.884 61 E CA -0.341 56.075 56.400 0.025 0.000 0.764 61 E CB 2.089 31.799 29.700 0.016 0.000 1.169 61 E HN -0.181 nan 8.360 nan 0.000 0.413 62 V N 1.833 121.486 119.914 -0.434 0.000 2.407 62 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 62 V C 2.290 178.254 176.094 -0.217 0.000 1.055 62 V CA 2.510 64.584 62.300 -0.377 0.000 1.049 62 V CB -0.821 30.767 31.823 -0.391 0.000 0.662 62 V HN 0.729 nan 8.190 nan 0.000 0.455 63 S N -0.207 115.393 115.700 -0.166 0.000 2.383 63 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 63 S C 2.065 176.565 174.600 -0.167 0.000 1.030 63 S CA 1.796 59.921 58.200 -0.124 0.000 1.002 63 S CB -0.651 62.503 63.200 -0.075 0.000 0.829 63 S HN 0.516 nan 8.310 nan 0.000 0.467 64 S N 2.342 117.906 115.700 -0.225 0.000 2.368 64 S HA 0.088 4.558 4.470 -0.000 0.000 0.225 64 S C 2.393 176.484 174.600 -0.849 0.000 1.030 64 S CA 1.009 58.959 58.200 -0.417 0.000 0.999 64 S CB -0.881 62.089 63.200 -0.383 0.000 0.844 64 S HN 0.775 nan 8.310 nan 0.000 0.459 65 A N 1.266 123.636 122.820 -0.749 0.000 1.883 65 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 65 A C 2.345 179.792 177.584 -0.229 0.000 1.186 65 A CA 2.211 53.948 52.037 -0.499 0.000 0.624 65 A CB -1.432 17.582 19.000 0.023 0.000 0.822 65 A HN 0.478 nan 8.150 nan 0.000 0.444 66 T N 0.633 115.130 114.554 -0.095 0.000 2.708 66 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 66 T C 1.856 176.476 174.700 -0.132 0.000 1.037 66 T CA 1.511 63.619 62.100 0.014 0.000 1.146 66 T CB -0.409 68.466 68.868 0.012 0.000 0.865 66 T HN 0.509 nan 8.240 nan 0.000 0.435 67 N N 1.393 119.970 118.700 -0.205 0.000 2.142 67 N HA 0.021 4.761 4.740 -0.000 0.000 0.186 67 N C 2.142 177.301 175.510 -0.584 0.000 1.023 67 N CA 1.242 54.163 53.050 -0.216 0.000 0.852 67 N CB -0.593 37.872 38.487 -0.037 0.000 0.998 67 N HN 0.410 nan 8.380 nan 0.000 0.424 68 A N 1.636 123.937 122.820 -0.864 0.000 1.877 68 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 68 A C 2.343 179.604 177.584 -0.539 0.000 1.186 68 A CA 1.041 52.348 52.037 -1.216 0.000 0.620 68 A CB -0.904 17.762 19.000 -0.557 0.000 0.822 68 A HN 0.293 nan 8.150 nan 0.000 0.443 69 L N -0.643 120.372 121.223 -0.347 0.000 1.989 69 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 69 L C 2.760 179.512 176.870 -0.196 0.000 1.071 69 L CA 1.909 56.592 54.840 -0.263 0.000 0.749 69 L CB -0.307 41.514 42.059 -0.396 0.000 0.890 69 L HN 0.354 nan 8.230 nan 0.000 0.431 70 R N -0.845 119.549 120.500 -0.178 0.000 2.096 70 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 70 R C 2.296 178.551 176.300 -0.075 0.000 1.127 70 R CA 1.631 57.671 56.100 -0.100 0.000 0.968 70 R CB -0.350 29.911 30.300 -0.065 0.000 0.861 70 R HN 0.393 nan 8.270 nan 0.000 0.440 71 S N 0.054 115.674 115.700 -0.134 0.000 2.377 71 S HA 0.038 4.508 4.470 -0.000 0.000 0.223 71 S C 1.632 176.246 174.600 0.023 0.000 1.030 71 S CA 0.857 59.037 58.200 -0.034 0.000 0.970 71 S CB 0.171 63.381 63.200 0.017 0.000 0.830 71 S HN 0.164 nan 8.310 nan 0.000 0.473 72 M N 1.005 120.573 119.600 -0.053 0.000 2.428 72 M HA 0.273 4.753 4.480 -0.000 0.000 0.239 72 M C 0.494 176.858 176.300 0.107 0.000 1.121 72 M CA 0.085 55.404 55.300 0.032 0.000 1.019 72 M CB -1.245 31.321 32.600 -0.057 0.000 1.485 72 M HN 0.178 nan 8.290 nan 0.000 0.484 73 Q N 1.503 121.330 119.800 0.044 0.000 2.269 73 Q HA 0.262 4.602 4.340 -0.000 0.000 0.300 73 Q C 1.176 177.219 176.000 0.072 0.000 1.070 73 Q CA 1.762 57.585 55.803 0.033 0.000 0.957 73 Q CB -0.057 28.677 28.738 -0.006 0.000 1.131 73 Q HN 0.679 nan 8.270 nan 0.000 0.377 74 G N 3.494 112.338 108.800 0.072 0.000 2.184 74 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 74 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 74 G C -0.085 174.862 174.900 0.078 0.000 0.975 74 G CA 0.053 45.190 45.100 0.061 0.000 0.642 74 G HN 0.640 nan 8.290 nan 0.000 0.536 75 F N 2.621 122.575 119.950 0.007 0.000 2.578 75 F HA 0.446 4.973 4.527 -0.000 0.000 0.381 75 F C -1.459 174.377 175.800 0.060 0.000 1.069 75 F CA -1.548 56.458 58.000 0.011 0.000 1.231 75 F CB 0.751 39.731 39.000 -0.035 0.000 1.086 75 F HN -0.063 nan 8.300 nan 0.000 0.564 76 P HA -0.008 nan 4.420 nan 0.000 0.264 76 P C -1.193 176.288 177.300 0.301 0.000 1.229 76 P CA 0.536 63.642 63.100 0.010 0.000 0.780 76 P CB -0.068 31.532 31.700 -0.166 0.000 0.808 77 F N 5.152 125.181 119.950 0.131 0.000 2.562 77 F HA 0.336 4.863 4.527 0.000 0.000 0.319 77 F C -0.469 175.424 175.800 0.154 0.000 1.154 77 F CA -1.080 56.993 58.000 0.122 0.000 0.931 77 F CB 0.750 39.859 39.000 0.182 0.000 1.198 77 F HN 0.245 nan 8.300 nan 0.000 0.444 78 Y N 5.526 125.682 120.300 -0.240 0.000 3.108 78 Y HA -0.289 4.261 4.550 0.000 0.000 0.208 78 Y C 0.846 176.688 175.900 -0.096 0.000 1.245 78 Y CA 1.252 59.200 58.100 -0.253 0.000 1.171 78 Y CB -1.603 36.603 38.460 -0.423 0.000 1.331 78 Y HN 0.757 nan 8.280 nan 0.000 0.534 79 D N -2.081 118.357 120.400 0.063 0.000 3.059 79 D HA -0.223 4.417 4.640 -0.000 0.000 0.220 79 D C 0.038 176.375 176.300 0.062 0.000 1.169 79 D CA 1.533 55.563 54.000 0.050 0.000 0.902 79 D CB -0.706 40.117 40.800 0.037 0.000 1.116 79 D HN 0.587 nan 8.370 nan 0.000 0.417 80 K N 0.274 120.736 120.400 0.103 0.000 2.468 80 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 80 K C -2.704 173.978 176.600 0.137 0.000 0.932 80 K CA -1.633 54.715 56.287 0.101 0.000 0.794 80 K CB 2.958 35.520 32.500 0.104 0.000 1.241 80 K HN -0.224 nan 8.250 nan 0.000 0.428 81 P HA 0.043 nan 4.420 nan 0.000 0.271 81 P C -0.463 176.906 177.300 0.116 0.000 1.233 81 P CA 0.092 63.246 63.100 0.090 0.000 0.764 81 P CB 0.474 32.196 31.700 0.037 0.000 0.825 82 M N 3.845 123.541 119.600 0.158 0.000 2.249 82 M HA 0.096 4.576 4.480 -0.000 0.000 0.340 82 M C 1.028 177.363 176.300 0.058 0.000 1.166 82 M CA 0.754 56.128 55.300 0.124 0.000 1.115 82 M CB 0.159 32.831 32.600 0.120 0.000 1.606 82 M HN 0.109 nan 8.290 nan 0.000 0.448 83 R N 4.078 124.587 120.500 0.014 0.000 2.310 83 R HA 0.616 4.956 4.340 -0.000 0.000 0.324 83 R C -0.992 175.278 176.300 -0.049 0.000 0.955 83 R CA -0.320 55.778 56.100 -0.004 0.000 0.830 83 R CB 0.722 31.027 30.300 0.008 0.000 1.154 83 R HN 0.707 nan 8.270 nan 0.000 0.458 84 I N 2.600 123.140 120.570 -0.051 0.000 2.465 84 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 84 I C 0.143 176.188 176.117 -0.121 0.000 1.014 84 I CA -0.725 60.512 61.300 -0.105 0.000 1.093 84 I CB 1.972 39.896 38.000 -0.126 0.000 1.267 84 I HN 0.292 nan 8.210 nan 0.000 0.431 85 Q N 3.274 123.016 119.800 -0.096 0.000 2.668 85 Q HA 0.523 4.863 4.340 -0.000 0.000 0.298 85 Q C -1.670 174.219 176.000 -0.185 0.000 1.071 85 Q CA -0.931 54.800 55.803 -0.120 0.000 0.789 85 Q CB 2.707 31.475 28.738 0.049 0.000 1.497 85 Q HN 0.378 nan 8.270 nan 0.000 0.460 86 Y N 0.330 120.662 120.300 0.053 0.000 2.320 86 Y HA 0.466 5.016 4.550 -0.000 0.000 0.324 86 Y C 0.325 176.279 175.900 0.090 0.000 1.190 86 Y CA -0.611 57.526 58.100 0.061 0.000 1.215 86 Y CB 1.062 39.542 38.460 0.034 0.000 1.221 86 Y HN 0.641 nan 8.280 nan 0.000 0.486 87 A N 3.324 126.332 122.820 0.312 0.000 2.531 87 A HA 0.068 4.388 4.320 -0.000 0.000 0.236 87 A C 1.188 178.881 177.584 0.181 0.000 1.062 87 A CA -0.245 51.961 52.037 0.282 0.000 0.760 87 A CB 0.225 19.443 19.000 0.364 0.000 0.995 87 A HN 0.977 nan 8.150 nan 0.000 0.501 88 K N 0.087 120.550 120.400 0.104 0.000 2.211 88 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 88 K C 0.603 177.235 176.600 0.054 0.000 1.050 88 K CA 1.595 57.915 56.287 0.056 0.000 0.945 88 K CB -0.165 32.338 32.500 0.004 0.000 0.732 88 K HN 0.938 nan 8.250 nan 0.000 0.451 89 T N -1.633 112.959 114.554 0.064 0.000 2.896 89 T HA 0.253 4.603 4.350 -0.000 0.000 0.297 89 T C -0.778 173.953 174.700 0.050 0.000 1.108 89 T CA -1.204 60.920 62.100 0.039 0.000 1.004 89 T CB 2.067 70.940 68.868 0.009 0.000 1.159 89 T HN -0.225 nan 8.240 nan 0.000 0.499 90 D N 1.743 122.163 120.400 0.034 0.000 2.423 90 D HA 0.321 4.961 4.640 -0.000 0.000 0.238 90 D C 0.358 176.657 176.300 -0.001 0.000 1.142 90 D CA 0.256 54.276 54.000 0.033 0.000 0.884 90 D CB 0.820 41.625 40.800 0.009 0.000 1.199 90 D HN 0.551 nan 8.370 nan 0.000 0.438 91 S N 1.147 116.848 115.700 0.001 0.000 2.585 91 S HA 0.004 4.474 4.470 -0.000 0.000 0.273 91 S C 0.903 175.469 174.600 -0.056 0.000 1.339 91 S CA -0.745 57.427 58.200 -0.046 0.000 1.028 91 S CB 0.816 63.999 63.200 -0.028 0.000 0.906 91 S HN 0.334 nan 8.310 nan 0.000 0.528 92 D N 1.528 121.887 120.400 -0.069 0.000 2.133 92 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 92 D C 1.675 177.943 176.300 -0.054 0.000 0.997 92 D CA 0.965 54.930 54.000 -0.058 0.000 0.840 92 D CB -0.267 40.498 40.800 -0.058 0.000 0.947 92 D HN 0.562 nan 8.370 nan 0.000 0.452 93 I N 0.162 120.699 120.570 -0.054 0.000 2.264 93 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 93 I C 1.749 177.820 176.117 -0.077 0.000 1.111 93 I CA 1.058 62.326 61.300 -0.052 0.000 1.382 93 I CB 0.164 38.139 38.000 -0.042 0.000 1.060 93 I HN -0.089 nan 8.210 nan 0.000 0.418 94 I N 1.188 121.697 120.570 -0.103 0.000 2.277 94 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 94 I C 2.828 178.868 176.117 -0.128 0.000 1.094 94 I CA 1.513 62.704 61.300 -0.182 0.000 1.393 94 I CB -1.838 36.016 38.000 -0.244 0.000 1.078 94 I HN 0.262 nan 8.210 nan 0.000 0.417 95 A N 0.965 123.737 122.820 -0.080 0.000 1.978 95 A HA -0.215 4.104 4.320 -0.000 0.000 0.220 95 A C 2.235 179.792 177.584 -0.045 0.000 1.170 95 A CA 2.217 54.223 52.037 -0.052 0.000 0.636 95 A CB -0.906 18.071 19.000 -0.038 0.000 0.810 95 A HN 0.445 nan 8.150 nan 0.000 0.448 96 K N -0.363 120.009 120.400 -0.047 0.000 2.504 96 K HA 0.501 4.821 4.320 -0.000 0.000 0.199 96 K C 0.451 177.030 176.600 -0.035 0.000 1.028 96 K CA 0.801 57.066 56.287 -0.036 0.000 1.164 96 K CB -1.080 31.400 32.500 -0.032 0.000 0.877 96 K HN 0.834 nan 8.250 nan 0.000 0.508 97 M N 0.000 119.574 119.600 -0.043 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 97 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411