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 1tbq_1_R DATA FIRST_RESID 1 DATA SEQUENCE EGGEPcAcPH ALHRVcGSDG ETYSNPcTLN cAKFNGKPEL VKVHDGPcEP DATA SEQUENCE DEDEDVcQEc DGDEYKPVcG SDDITYDNNc RLEcASISSS PGVELKHEGP DATA SEQUENCE cRT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.627 176.600 0.044 0.000 1.382 1 E CA 0.000 56.434 56.400 0.057 0.000 0.976 1 E CB 0.000 29.729 29.700 0.048 0.000 0.812 2 G N -0.132 108.693 108.800 0.042 0.000 3.181 2 G HA2 0.346 4.306 3.960 0.000 0.000 0.230 2 G HA3 0.346 4.306 3.960 0.000 0.000 0.230 2 G C 0.408 175.323 174.900 0.026 0.000 2.154 2 G CA 0.307 45.425 45.100 0.030 0.000 1.020 2 G HN 1.078 nan 8.290 nan 0.000 0.494 3 G N -0.392 108.423 108.800 0.026 0.000 2.395 3 G HA2 -0.214 3.747 3.960 0.000 0.000 0.292 3 G HA3 -0.214 3.747 3.960 0.000 0.000 0.292 3 G C 0.549 175.453 174.900 0.006 0.000 0.953 3 G CA 1.294 46.404 45.100 0.017 0.000 1.207 3 G HN 0.715 nan 8.290 nan 0.000 0.503 4 E N -1.338 118.866 120.200 0.007 0.000 2.717 4 E HA 0.018 4.368 4.350 0.000 0.000 0.204 4 E C -0.805 175.763 176.600 -0.054 0.000 0.911 4 E CA 0.067 56.457 56.400 -0.016 0.000 1.370 4 E CB 0.279 29.976 29.700 -0.005 0.000 1.315 4 E HN 0.386 nan 8.360 nan 0.000 0.643 5 P HA 0.053 nan 4.420 nan 0.000 0.245 5 P C 0.394 177.614 177.300 -0.133 0.000 1.212 5 P CA 0.763 63.748 63.100 -0.192 0.000 0.774 5 P CB 0.159 31.663 31.700 -0.327 0.000 0.999 6 c N -2.071 116.497 118.600 -0.054 0.000 3.392 6 c HA 0.526 5.096 4.570 0.000 0.000 0.301 6 c C 1.270 175.348 174.090 -0.020 0.000 1.354 6 c CA -0.624 55.692 56.329 -0.022 0.000 1.732 6 c CB -0.899 41.620 42.510 0.015 0.000 2.269 6 c HN 0.178 nan 8.230 nan 0.000 0.673 7 A N 0.459 123.258 122.820 -0.036 0.000 2.488 7 A HA 0.495 4.815 4.320 0.000 0.000 0.249 7 A C -0.094 177.452 177.584 -0.064 0.000 1.083 7 A CA 0.574 52.583 52.037 -0.046 0.000 0.768 7 A CB -0.199 18.771 19.000 -0.050 0.000 1.017 7 A HN 0.660 nan 8.150 nan 0.000 0.496 8 c N 1.782 120.334 118.600 -0.080 0.000 3.288 8 c HA 0.634 5.204 4.570 0.000 0.000 0.318 8 c C -2.554 171.448 174.090 -0.147 0.000 1.356 8 c CA -0.776 55.505 56.329 -0.081 0.000 1.359 8 c CB 1.227 43.723 42.510 -0.024 0.000 1.688 8 c HN 0.828 nan 8.230 nan 0.000 0.467 9 P HA 0.337 nan 4.420 nan 0.000 0.277 9 P C -0.355 176.927 177.300 -0.030 0.000 1.240 9 P CA -0.170 62.858 63.100 -0.119 0.000 0.798 9 P CB 0.301 31.967 31.700 -0.056 0.000 0.979 10 H N -0.044 119.027 119.070 0.001 0.000 2.704 10 H HA 0.452 5.008 4.556 -0.000 0.000 0.315 10 H C 0.280 175.617 175.328 0.014 0.000 1.117 10 H CA -0.384 55.669 56.048 0.008 0.000 1.129 10 H CB -0.767 28.999 29.762 0.005 0.000 1.439 10 H HN 0.319 nan 8.280 nan 0.000 0.528 11 A N 0.629 123.525 122.820 0.126 0.000 2.295 11 A HA 0.524 4.844 4.320 0.000 0.000 0.318 11 A C -0.040 177.604 177.584 0.100 0.000 1.134 11 A CA -0.622 51.471 52.037 0.093 0.000 0.827 11 A CB 0.806 19.846 19.000 0.068 0.000 1.136 11 A HN 0.387 nan 8.150 nan 0.000 0.493 12 L N 1.370 122.648 121.223 0.092 0.000 2.275 12 L HA 0.419 4.759 4.340 0.000 0.000 0.288 12 L C -0.171 176.784 176.870 0.141 0.000 1.046 12 L CA -0.014 54.882 54.840 0.092 0.000 0.805 12 L CB 0.999 43.088 42.059 0.050 0.000 1.193 12 L HN 0.981 nan 8.230 nan 0.000 0.426 13 H N 3.317 122.404 119.070 0.028 0.000 2.803 13 H HA 0.254 4.810 4.556 0.000 0.000 0.219 13 H C -0.648 174.697 175.328 0.029 0.000 1.379 13 H CA -0.640 55.423 56.048 0.024 0.000 1.415 13 H CB 0.243 30.016 29.762 0.019 0.000 1.943 13 H HN 0.465 nan 8.280 nan 0.000 0.569 14 R N 1.251 121.763 120.500 0.020 0.000 2.538 14 R HA 0.269 4.609 4.340 0.000 0.000 0.282 14 R C -0.183 176.130 176.300 0.021 0.000 1.009 14 R CA 0.544 56.666 56.100 0.036 0.000 1.063 14 R CB 0.627 30.935 30.300 0.013 0.000 0.945 14 R HN 0.234 nan 8.270 nan 0.000 0.414 15 V N -0.586 119.363 119.914 0.058 0.000 3.040 15 V HA 0.426 4.546 4.120 0.000 0.000 0.312 15 V C -0.583 175.485 176.094 -0.043 0.000 1.115 15 V CA -1.302 60.996 62.300 -0.003 0.000 0.998 15 V CB 2.028 33.869 31.823 0.030 0.000 1.042 15 V HN 0.920 nan 8.190 nan 0.000 0.433 16 c N 3.490 121.923 118.600 -0.278 0.000 2.223 16 c HA 0.787 5.357 4.570 0.000 0.000 0.324 16 c C 1.151 175.163 174.090 -0.130 0.000 1.196 16 c CA 0.305 56.466 56.329 -0.280 0.000 1.628 16 c CB -0.990 41.063 42.510 -0.762 0.000 2.229 16 c HN 1.471 nan 8.230 nan 0.000 0.486 17 G N 4.703 113.572 108.800 0.114 0.000 2.432 17 G HA2 0.272 4.232 3.960 0.000 0.000 0.239 17 G HA3 0.272 4.232 3.960 0.000 0.000 0.239 17 G C 1.038 175.978 174.900 0.066 0.000 1.291 17 G CA 0.451 45.607 45.100 0.093 0.000 0.863 17 G HN 1.295 nan 8.290 nan 0.000 0.560 18 S N 0.811 116.522 115.700 0.018 0.000 2.440 18 S HA -0.191 4.279 4.470 0.000 0.000 0.238 18 S C 1.483 176.118 174.600 0.059 0.000 1.010 18 S CA 1.462 59.683 58.200 0.034 0.000 0.972 18 S CB -0.113 63.096 63.200 0.015 0.000 0.774 18 S HN 0.737 nan 8.310 nan 0.000 0.501 19 D N 1.012 121.465 120.400 0.088 0.000 2.344 19 D HA 0.182 4.822 4.640 0.000 0.000 0.242 19 D C 1.266 177.617 176.300 0.085 0.000 1.159 19 D CA 0.508 54.561 54.000 0.089 0.000 0.859 19 D CB -0.921 39.945 40.800 0.110 0.000 0.925 19 D HN 0.588 nan 8.370 nan 0.000 0.510 20 G N 0.079 108.930 108.800 0.084 0.000 2.155 20 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 20 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 20 G C -0.083 174.855 174.900 0.063 0.000 0.983 20 G CA 0.245 45.388 45.100 0.072 0.000 0.676 20 G HN 0.501 nan 8.290 nan 0.000 0.528 21 E N -0.101 120.152 120.200 0.088 0.000 2.227 21 E HA 0.505 4.855 4.350 0.000 0.000 0.268 21 E C -0.312 176.306 176.600 0.031 0.000 0.907 21 E CA -0.607 55.801 56.400 0.014 0.000 0.786 21 E CB 1.393 31.044 29.700 -0.081 0.000 1.191 21 E HN 0.090 nan 8.360 nan 0.000 0.411 22 T N 1.846 116.356 114.554 -0.073 0.000 2.897 22 T HA 0.273 4.623 4.350 0.000 0.000 0.294 22 T C -0.984 173.608 174.700 -0.180 0.000 1.004 22 T CA 0.047 62.128 62.100 -0.032 0.000 1.106 22 T CB 0.089 68.939 68.868 -0.030 0.000 0.949 22 T HN 0.209 nan 8.240 nan 0.000 0.520 23 Y N 0.878 121.168 120.300 -0.017 0.000 2.376 23 Y HA 0.280 4.830 4.550 0.000 0.000 0.340 23 Y C 1.676 177.581 175.900 0.010 0.000 0.965 23 Y CA -0.754 57.344 58.100 -0.003 0.000 1.078 23 Y CB 1.719 40.175 38.460 -0.005 0.000 1.193 23 Y HN 0.654 nan 8.280 nan 0.000 0.452 24 S N 2.081 117.855 115.700 0.122 0.000 2.389 24 S HA -0.240 4.230 4.470 0.000 0.000 0.231 24 S C 0.144 174.819 174.600 0.125 0.000 1.052 24 S CA 2.128 60.383 58.200 0.092 0.000 1.053 24 S CB -0.524 62.719 63.200 0.071 0.000 0.886 24 S HN 0.879 nan 8.310 nan 0.000 0.456 25 N N -2.488 116.302 118.700 0.149 0.000 3.127 25 N HA 0.288 5.028 4.740 0.000 0.000 0.239 25 N C -3.294 172.269 175.510 0.089 0.000 1.407 25 N CA -1.544 51.591 53.050 0.141 0.000 0.891 25 N CB 0.491 39.044 38.487 0.110 0.000 1.447 25 N HN -0.333 nan 8.380 nan 0.000 0.507 26 P HA -0.099 nan 4.420 nan 0.000 0.222 26 P C 0.729 177.991 177.300 -0.064 0.000 1.142 26 P CA 0.762 63.842 63.100 -0.034 0.000 0.788 26 P CB 0.107 31.768 31.700 -0.065 0.000 0.767 27 c N -0.837 117.737 118.600 -0.042 0.000 2.518 27 c HA -0.105 4.465 4.570 0.000 0.000 0.279 27 c C 2.883 176.952 174.090 -0.034 0.000 1.279 27 c CA 1.939 58.233 56.329 -0.057 0.000 1.703 27 c CB -1.524 40.959 42.510 -0.045 0.000 2.072 27 c HN 0.329 nan 8.230 nan 0.000 0.487 28 T N -0.006 114.570 114.554 0.036 0.000 2.788 28 T HA -0.234 4.116 4.350 0.000 0.000 0.268 28 T C 1.778 176.538 174.700 0.101 0.000 1.044 28 T CA 1.735 63.896 62.100 0.103 0.000 1.139 28 T CB -0.841 68.132 68.868 0.176 0.000 0.867 28 T HN 0.537 nan 8.240 nan 0.000 0.454 29 L N 1.674 122.881 121.223 -0.027 0.000 2.187 29 L HA -0.060 4.280 4.340 0.000 0.000 0.213 29 L C 2.261 178.953 176.870 -0.298 0.000 1.100 29 L CA 1.993 56.542 54.840 -0.484 0.000 0.765 29 L CB -0.582 41.166 42.059 -0.519 0.000 0.904 29 L HN 0.356 nan 8.230 nan 0.000 0.437 30 N N -1.667 116.935 118.700 -0.162 0.000 2.220 30 N HA -0.204 4.536 4.740 0.000 0.000 0.182 30 N C 2.088 177.537 175.510 -0.102 0.000 1.023 30 N CA 1.332 54.292 53.050 -0.150 0.000 0.856 30 N CB -0.558 37.803 38.487 -0.211 0.000 0.997 30 N HN 0.496 nan 8.380 nan 0.000 0.429 31 c N 0.482 119.034 118.600 -0.079 0.000 2.403 31 c HA -0.010 4.560 4.570 0.000 0.000 0.277 31 c C 2.715 176.865 174.090 0.099 0.000 1.248 31 c CA 1.515 57.841 56.329 -0.005 0.000 1.762 31 c CB -1.688 40.831 42.510 0.015 0.000 2.014 31 c HN 0.547 nan 8.230 nan 0.000 0.486 32 A N 0.592 123.476 122.820 0.107 0.000 1.933 32 A HA -0.203 4.117 4.320 0.000 0.000 0.218 32 A C 2.347 180.012 177.584 0.135 0.000 1.175 32 A CA 2.012 54.139 52.037 0.151 0.000 0.628 32 A CB -0.825 18.330 19.000 0.259 0.000 0.814 32 A HN 0.818 nan 8.150 nan 0.000 0.444 33 K N -1.491 118.983 120.400 0.125 0.000 2.097 33 K HA -0.140 4.180 4.320 0.000 0.000 0.206 33 K C 0.651 177.416 176.600 0.276 0.000 1.049 33 K CA 1.426 57.817 56.287 0.174 0.000 0.933 33 K CB -0.295 32.321 32.500 0.192 0.000 0.717 33 K HN 0.322 nan 8.250 nan 0.000 0.442 34 F N 1.648 121.595 119.950 -0.004 0.000 2.695 34 F HA 0.158 4.685 4.527 0.000 0.000 0.301 34 F C 0.242 176.047 175.800 0.008 0.000 1.182 34 F CA 0.183 58.183 58.000 -0.000 0.000 1.412 34 F CB -0.021 38.977 39.000 -0.002 0.000 1.056 34 F HN 0.094 nan 8.300 nan 0.000 0.522 35 N N -0.640 118.148 118.700 0.145 0.000 2.622 35 N HA 0.247 4.987 4.740 0.000 0.000 0.293 35 N C 1.033 176.577 175.510 0.057 0.000 1.788 35 N CA 0.633 53.736 53.050 0.087 0.000 0.860 35 N CB 1.257 39.802 38.487 0.097 0.000 1.388 35 N HN 0.295 nan 8.380 nan 0.000 0.496 36 G N 1.207 110.027 108.800 0.033 0.000 2.391 36 G HA2 -0.215 3.745 3.960 0.000 0.000 0.204 36 G HA3 -0.215 3.745 3.960 0.000 0.000 0.204 36 G C 0.095 175.010 174.900 0.025 0.000 1.012 36 G CA -0.450 44.664 45.100 0.023 0.000 0.651 36 G HN 0.203 nan 8.290 nan 0.000 0.494 37 K N 1.618 122.045 120.400 0.045 0.000 2.598 37 K HA 0.371 4.691 4.320 0.000 0.000 0.226 37 K C -2.000 174.620 176.600 0.034 0.000 1.156 37 K CA -1.580 54.732 56.287 0.042 0.000 1.122 37 K CB 1.776 34.315 32.500 0.064 0.000 1.739 37 K HN 0.129 nan 8.250 nan 0.000 0.472 38 P HA -0.198 nan 4.420 nan 0.000 0.220 38 P C 0.959 178.265 177.300 0.010 0.000 1.148 38 P CA 0.954 64.053 63.100 -0.001 0.000 0.803 38 P CB 0.295 31.974 31.700 -0.035 0.000 0.782 39 E N -0.669 119.537 120.200 0.009 0.000 2.418 39 E HA -0.091 4.259 4.350 0.000 0.000 0.197 39 E C 0.417 177.022 176.600 0.007 0.000 1.026 39 E CA -0.195 56.210 56.400 0.008 0.000 0.862 39 E CB -0.340 29.366 29.700 0.010 0.000 0.799 39 E HN 0.041 nan 8.360 nan 0.000 0.518 40 L N 1.720 122.947 121.223 0.007 0.000 2.559 40 L HA 0.018 4.358 4.340 0.000 0.000 0.274 40 L C -0.402 176.443 176.870 -0.041 0.000 1.205 40 L CA 0.310 55.139 54.840 -0.019 0.000 0.907 40 L CB 0.890 42.927 42.059 -0.037 0.000 1.153 40 L HN -0.025 nan 8.230 nan 0.000 0.490 41 V N 1.962 121.843 119.914 -0.054 0.000 3.159 41 V HA 0.604 4.724 4.120 0.000 0.000 0.308 41 V C -0.366 175.681 176.094 -0.080 0.000 1.190 41 V CA -1.270 60.997 62.300 -0.056 0.000 1.037 41 V CB 1.548 33.357 31.823 -0.022 0.000 1.060 41 V HN 0.787 nan 8.190 nan 0.000 0.437 42 K N 0.247 120.600 120.400 -0.079 0.000 2.127 42 K HA 0.726 5.046 4.320 0.000 0.000 0.240 42 K C -0.213 176.362 176.600 -0.042 0.000 1.024 42 K CA -0.037 56.200 56.287 -0.085 0.000 0.918 42 K CB 1.763 34.218 32.500 -0.076 0.000 1.108 42 K HN 0.607 nan 8.250 nan 0.000 0.485 43 V N -0.271 119.611 119.914 -0.054 0.000 3.229 43 V HA 0.123 4.243 4.120 0.000 0.000 0.239 43 V C -0.958 175.202 176.094 0.110 0.000 1.390 43 V CA 0.196 62.514 62.300 0.029 0.000 1.231 43 V CB 0.044 31.917 31.823 0.083 0.000 1.025 43 V HN 1.017 nan 8.190 nan 0.000 0.461 44 H N -1.996 117.089 119.070 0.026 0.000 3.081 44 H HA 0.588 5.144 4.556 0.000 0.000 0.322 44 H C -1.816 173.530 175.328 0.029 0.000 1.266 44 H CA -1.029 55.033 56.048 0.024 0.000 1.279 44 H CB 0.270 30.044 29.762 0.019 0.000 1.954 44 H HN 0.019 nan 8.280 nan 0.000 0.530 45 D N 0.569 121.044 120.400 0.124 0.000 2.360 45 D HA 0.488 5.128 4.640 0.000 0.000 0.242 45 D C 0.763 177.155 176.300 0.153 0.000 1.184 45 D CA 1.715 55.751 54.000 0.059 0.000 0.930 45 D CB 0.698 41.520 40.800 0.036 0.000 1.161 45 D HN 1.046 nan 8.370 nan 0.000 0.447 46 G N 0.510 109.342 108.800 0.052 0.000 2.719 46 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 46 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 46 G C -2.851 172.119 174.900 0.117 0.000 1.201 46 G CA -1.151 44.006 45.100 0.095 0.000 0.768 46 G HN 0.396 nan 8.290 nan 0.000 0.629 47 P HA 0.175 nan 4.420 nan 0.000 0.269 47 P C 1.425 178.828 177.300 0.171 0.000 1.215 47 P CA 0.107 63.255 63.100 0.081 0.000 0.780 47 P CB 0.830 32.559 31.700 0.048 0.000 0.898 48 c N 1.907 120.586 118.600 0.131 0.000 2.413 48 c HA -0.130 4.440 4.570 0.000 0.000 0.276 48 c C 1.175 175.348 174.090 0.139 0.000 1.236 48 c CA 1.143 57.587 56.329 0.193 0.000 1.735 48 c CB -1.249 41.330 42.510 0.114 0.000 2.031 48 c HN 0.598 nan 8.230 nan 0.000 0.474 49 E N 0.848 121.095 120.200 0.079 0.000 2.183 49 E HA 0.257 4.607 4.350 0.000 0.000 0.271 49 E C -2.850 173.773 176.600 0.039 0.000 0.919 49 E CA -1.992 54.436 56.400 0.047 0.000 0.781 49 E CB 0.530 30.247 29.700 0.029 0.000 1.140 49 E HN -0.254 nan 8.360 nan 0.000 0.402 50 P HA -0.046 nan 4.420 nan 0.000 0.269 50 P C -0.537 176.771 177.300 0.013 0.000 1.215 50 P CA -0.239 62.873 63.100 0.019 0.000 0.780 50 P CB 0.467 32.173 31.700 0.009 0.000 0.898 51 D N 0.939 121.345 120.400 0.010 0.000 2.363 51 D HA 0.030 4.670 4.640 0.000 0.000 0.240 51 D C 0.102 176.404 176.300 0.003 0.000 1.236 51 D CA 0.090 54.093 54.000 0.005 0.000 0.927 51 D CB 0.118 40.920 40.800 0.003 0.000 1.150 51 D HN 0.294 nan 8.370 nan 0.000 0.458 52 E N 0.924 121.125 120.200 0.001 0.000 1.858 52 E HA 0.047 4.398 4.350 0.000 0.000 0.278 52 E C -0.447 176.154 176.600 0.000 0.000 1.172 52 E CA -0.148 56.252 56.400 0.000 0.000 1.127 52 E CB -0.750 28.949 29.700 -0.001 0.000 1.084 52 E HN 0.210 nan 8.360 nan 0.000 0.455 53 D N 3.223 123.624 120.400 0.001 0.000 2.426 53 D HA -0.117 4.524 4.640 0.000 0.000 0.271 53 D C 0.227 176.528 176.300 0.002 0.000 1.376 53 D CA 0.135 54.136 54.000 0.002 0.000 1.149 53 D CB 0.307 41.109 40.800 0.003 0.000 1.118 53 D HN 0.565 nan 8.370 nan 0.000 0.529 54 E N 1.713 121.914 120.200 0.001 0.000 4.367 54 E HA 0.113 4.463 4.350 0.000 0.000 0.345 54 E C -0.497 176.105 176.600 0.002 0.000 1.312 54 E CA -0.728 55.672 56.400 0.001 0.000 2.005 54 E CB 0.323 30.023 29.700 -0.001 0.000 1.642 54 E HN 0.083 nan 8.360 nan 0.000 0.783 55 D N -0.074 120.327 120.400 0.001 0.000 2.505 55 D HA 0.171 4.811 4.640 0.000 0.000 0.242 55 D C 0.543 176.843 176.300 -0.000 0.000 1.136 55 D CA -0.370 53.632 54.000 0.002 0.000 0.954 55 D CB 0.863 41.665 40.800 0.003 0.000 1.002 55 D HN 0.254 nan 8.370 nan 0.000 0.512 56 V N 1.198 121.111 119.914 -0.002 0.000 2.358 56 V HA -0.233 3.887 4.120 0.000 0.000 0.246 56 V C 2.098 178.187 176.094 -0.008 0.000 1.047 56 V CA 1.310 63.607 62.300 -0.006 0.000 1.035 56 V CB -0.240 31.578 31.823 -0.008 0.000 0.658 56 V HN 0.673 nan 8.190 nan 0.000 0.452 57 c N 0.378 118.975 118.600 -0.006 0.000 2.546 57 c HA -0.019 4.551 4.570 0.000 0.000 0.275 57 c C 2.525 176.614 174.090 -0.001 0.000 1.393 57 c CA 0.132 56.456 56.329 -0.007 0.000 1.703 57 c CB -1.853 40.654 42.510 -0.004 0.000 1.710 57 c HN 0.674 nan 8.230 nan 0.000 0.581 58 Q N 1.839 121.639 119.800 0.000 0.000 2.366 58 Q HA -0.278 4.062 4.340 0.000 0.000 0.214 58 Q C 1.537 177.538 176.000 0.002 0.000 0.994 58 Q CA 1.762 57.566 55.803 0.002 0.000 0.909 58 Q CB -0.100 28.639 28.738 0.001 0.000 0.918 58 Q HN 0.721 nan 8.270 nan 0.000 0.436 59 E N -1.280 118.919 120.200 -0.001 0.000 2.474 59 E HA -0.013 4.337 4.350 0.000 0.000 0.194 59 E C 1.338 177.938 176.600 -0.000 0.000 1.041 59 E CA 0.084 56.483 56.400 -0.002 0.000 0.874 59 E CB 0.309 30.006 29.700 -0.005 0.000 0.914 59 E HN 0.397 nan 8.360 nan 0.000 0.498 60 c N 1.755 120.355 118.600 0.001 0.000 2.618 60 c HA 0.066 4.636 4.570 0.000 0.000 0.264 60 c C 0.531 174.630 174.090 0.015 0.000 1.334 60 c CA -0.687 55.645 56.329 0.005 0.000 1.731 60 c CB -0.874 41.638 42.510 0.004 0.000 1.852 60 c HN 0.276 nan 8.230 nan 0.000 0.566 61 D N 0.747 121.155 120.400 0.014 0.000 2.525 61 D HA 0.334 4.974 4.640 0.000 0.000 0.235 61 D C 1.326 177.637 176.300 0.019 0.000 1.137 61 D CA 1.883 55.894 54.000 0.018 0.000 0.868 61 D CB 0.243 41.051 40.800 0.014 0.000 1.180 61 D HN 0.474 nan 8.370 nan 0.000 0.465 62 G N 2.099 110.914 108.800 0.025 0.000 2.205 62 G HA2 -0.289 3.671 3.960 0.000 0.000 0.261 62 G HA3 -0.289 3.671 3.960 0.000 0.000 0.261 62 G C 0.253 175.171 174.900 0.031 0.000 0.980 62 G CA 0.127 45.242 45.100 0.025 0.000 0.632 62 G HN 0.572 nan 8.290 nan 0.000 0.533 63 D N 1.170 121.590 120.400 0.034 0.000 2.450 63 D HA 0.376 5.016 4.640 0.000 0.000 0.247 63 D C 0.823 177.158 176.300 0.058 0.000 1.162 63 D CA 0.121 54.143 54.000 0.036 0.000 0.879 63 D CB 0.530 41.348 40.800 0.030 0.000 1.163 63 D HN 0.500 nan 8.370 nan 0.000 0.472 64 E N 2.505 122.737 120.200 0.053 0.000 2.442 64 E HA -0.121 4.229 4.350 0.000 0.000 0.262 64 E C -0.649 176.019 176.600 0.115 0.000 1.004 64 E CA -0.312 56.135 56.400 0.078 0.000 0.928 64 E CB 0.370 30.103 29.700 0.055 0.000 0.937 64 E HN 0.403 nan 8.360 nan 0.000 0.446 65 Y N 4.233 124.541 120.300 0.013 0.000 2.569 65 Y HA 0.066 4.616 4.550 0.000 0.000 0.332 65 Y C -0.524 175.386 175.900 0.018 0.000 1.120 65 Y CA 0.609 58.719 58.100 0.017 0.000 1.416 65 Y CB 0.303 38.772 38.460 0.014 0.000 1.210 65 Y HN 0.373 nan 8.280 nan 0.000 0.528 66 K N 8.406 128.580 120.400 -0.377 0.000 2.987 66 K HA 0.186 4.506 4.320 0.000 0.000 0.224 66 K C -2.903 173.474 176.600 -0.371 0.000 1.209 66 K CA -1.595 54.508 56.287 -0.307 0.000 0.971 66 K CB 1.021 33.450 32.500 -0.118 0.000 1.252 66 K HN 0.415 nan 8.250 nan 0.000 0.580 67 P HA 0.020 nan 4.420 nan 0.000 0.269 67 P C -0.260 176.940 177.300 -0.167 0.000 1.209 67 P CA -0.204 62.673 63.100 -0.371 0.000 0.776 67 P CB 1.158 32.606 31.700 -0.419 0.000 0.876 68 V N 0.203 120.061 119.914 -0.093 0.000 2.971 68 V HA 0.468 4.588 4.120 0.000 0.000 0.309 68 V C -0.747 175.292 176.094 -0.092 0.000 1.130 68 V CA -1.034 61.219 62.300 -0.078 0.000 0.964 68 V CB 1.459 33.255 31.823 -0.044 0.000 1.029 68 V HN 0.769 nan 8.190 nan 0.000 0.427 69 c N 3.534 121.972 118.600 -0.270 0.000 2.307 69 c HA 0.879 5.449 4.570 0.000 0.000 0.340 69 c C 1.062 175.058 174.090 -0.157 0.000 1.275 69 c CA 0.660 56.807 56.329 -0.303 0.000 1.811 69 c CB -0.316 41.793 42.510 -0.667 0.000 2.372 69 c HN 1.483 nan 8.230 nan 0.000 0.531 70 G N 3.463 112.287 108.800 0.040 0.000 2.477 70 G HA2 0.385 4.345 3.960 0.000 0.000 0.304 70 G HA3 0.385 4.345 3.960 0.000 0.000 0.304 70 G C 0.892 175.819 174.900 0.045 0.000 1.175 70 G CA 0.293 45.461 45.100 0.113 0.000 0.907 70 G HN 1.258 nan 8.290 nan 0.000 0.509 71 S N -0.461 115.264 115.700 0.041 0.000 2.520 71 S HA -0.164 4.306 4.470 0.000 0.000 0.249 71 S C 1.187 175.810 174.600 0.038 0.000 0.983 71 S CA 1.573 59.793 58.200 0.033 0.000 0.958 71 S CB -0.172 63.045 63.200 0.027 0.000 0.750 71 S HN 0.665 nan 8.310 nan 0.000 0.527 72 D N 0.101 120.535 120.400 0.057 0.000 2.349 72 D HA 0.112 4.752 4.640 0.000 0.000 0.214 72 D C -0.084 176.224 176.300 0.013 0.000 1.063 72 D CA 0.126 54.153 54.000 0.046 0.000 0.847 72 D CB -0.549 40.298 40.800 0.077 0.000 0.933 72 D HN 0.213 nan 8.370 nan 0.000 0.513 73 D N -0.275 120.123 120.400 -0.002 0.000 3.068 73 D HA -0.173 4.467 4.640 0.000 0.000 0.218 73 D C -0.370 175.878 176.300 -0.086 0.000 1.145 73 D CA 0.450 54.433 54.000 -0.029 0.000 0.896 73 D CB -1.724 39.070 40.800 -0.009 0.000 1.105 73 D HN 0.448 nan 8.370 nan 0.000 0.423 74 I N 1.135 121.612 120.570 -0.155 0.000 2.339 74 I HA 0.122 4.292 4.170 0.000 0.000 0.290 74 I C 0.581 176.394 176.117 -0.508 0.000 0.994 74 I CA -0.352 60.737 61.300 -0.351 0.000 1.191 74 I CB 1.528 39.219 38.000 -0.514 0.000 1.343 74 I HN -0.287 nan 8.210 nan 0.000 0.458 75 T N 5.843 120.186 114.554 -0.352 0.000 2.738 75 T HA 0.238 4.588 4.350 0.000 0.000 0.293 75 T C -0.369 174.132 174.700 -0.332 0.000 0.913 75 T CA 0.034 61.982 62.100 -0.254 0.000 1.103 75 T CB -0.327 68.477 68.868 -0.107 0.000 0.880 75 T HN 0.144 nan 8.240 nan 0.000 0.526 76 Y N 1.688 121.956 120.300 -0.053 0.000 2.335 76 Y HA 0.200 4.750 4.550 0.000 0.000 0.323 76 Y C 1.487 177.349 175.900 -0.063 0.000 1.224 76 Y CA -0.939 57.137 58.100 -0.040 0.000 1.241 76 Y CB 0.641 39.072 38.460 -0.049 0.000 1.235 76 Y HN 0.622 nan 8.280 nan 0.000 0.492 77 D N 0.730 121.220 120.400 0.150 0.000 2.104 77 D HA -0.157 4.483 4.640 0.000 0.000 0.194 77 D C -0.350 175.906 176.300 -0.072 0.000 0.994 77 D CA 2.087 56.136 54.000 0.082 0.000 0.830 77 D CB 0.027 40.941 40.800 0.190 0.000 0.959 77 D HN 0.725 nan 8.370 nan 0.000 0.452 78 N N -2.776 115.927 118.700 0.005 0.000 3.046 78 N HA 0.165 4.905 4.740 0.000 0.000 0.243 78 N C -0.499 174.999 175.510 -0.021 0.000 1.452 78 N CA -0.706 52.322 53.050 -0.037 0.000 0.882 78 N CB 0.650 39.122 38.487 -0.024 0.000 1.425 78 N HN -0.307 nan 8.380 nan 0.000 0.517 79 N N -0.414 118.262 118.700 -0.040 0.000 2.036 79 N HA -0.298 4.442 4.740 0.000 0.000 0.199 79 N C 1.362 176.827 175.510 -0.074 0.000 1.036 79 N CA 2.504 55.521 53.050 -0.056 0.000 0.870 79 N CB -0.313 38.147 38.487 -0.045 0.000 1.055 79 N HN 0.613 nan 8.380 nan 0.000 0.436 80 c N 1.079 119.648 118.600 -0.050 0.000 2.376 80 c HA -0.143 4.427 4.570 0.000 0.000 0.275 80 c C 2.679 176.726 174.090 -0.072 0.000 1.200 80 c CA 0.932 57.231 56.329 -0.050 0.000 1.756 80 c CB -1.163 41.332 42.510 -0.025 0.000 2.050 80 c HN 0.406 nan 8.230 nan 0.000 0.460 81 R N 0.284 120.753 120.500 -0.051 0.000 2.096 81 R HA -0.150 4.190 4.340 0.000 0.000 0.240 81 R C 2.092 178.256 176.300 -0.228 0.000 1.139 81 R CA 1.926 57.995 56.100 -0.052 0.000 0.952 81 R CB -1.525 28.813 30.300 0.063 0.000 0.854 81 R HN 0.719 nan 8.270 nan 0.000 0.436 82 L N 1.705 122.717 121.223 -0.351 0.000 1.970 82 L HA -0.170 4.170 4.340 0.000 0.000 0.212 82 L C 2.133 178.746 176.870 -0.429 0.000 1.071 82 L CA 1.906 56.321 54.840 -0.709 0.000 0.751 82 L CB -0.506 41.275 42.059 -0.464 0.000 0.889 82 L HN 0.032 nan 8.230 nan 0.000 0.432 83 E N -0.315 119.745 120.200 -0.234 0.000 2.065 83 E HA -0.337 4.013 4.350 0.000 0.000 0.201 83 E C 2.370 178.885 176.600 -0.142 0.000 1.016 83 E CA 1.821 58.129 56.400 -0.153 0.000 0.818 83 E CB -1.367 28.274 29.700 -0.099 0.000 0.749 83 E HN 0.717 nan 8.360 nan 0.000 0.453 84 c N 0.792 119.312 118.600 -0.133 0.000 2.419 84 c HA 0.022 4.592 4.570 0.000 0.000 0.281 84 c C 2.848 176.875 174.090 -0.104 0.000 1.336 84 c CA 0.810 57.081 56.329 -0.096 0.000 1.770 84 c CB -1.120 41.350 42.510 -0.068 0.000 1.929 84 c HN 0.489 nan 8.230 nan 0.000 0.509 85 A N 0.618 123.331 122.820 -0.179 0.000 1.972 85 A HA -0.142 4.178 4.320 0.000 0.000 0.219 85 A C 2.324 179.851 177.584 -0.096 0.000 1.169 85 A CA 2.183 54.132 52.037 -0.147 0.000 0.635 85 A CB -0.966 17.844 19.000 -0.317 0.000 0.810 85 A HN 0.868 nan 8.150 nan 0.000 0.446 86 S N 0.273 115.902 115.700 -0.117 0.000 2.474 86 S HA -0.064 4.406 4.470 0.000 0.000 0.235 86 S C 1.391 175.965 174.600 -0.044 0.000 0.997 86 S CA 1.124 59.281 58.200 -0.072 0.000 0.949 86 S CB -0.700 62.454 63.200 -0.077 0.000 0.766 86 S HN 0.920 nan 8.310 nan 0.000 0.517 87 I N -1.190 119.355 120.570 -0.042 0.000 3.974 87 I HA 0.426 4.596 4.170 0.000 0.000 0.334 87 I C 0.855 176.961 176.117 -0.019 0.000 1.437 87 I CA 0.037 61.321 61.300 -0.027 0.000 1.113 87 I CB 0.240 38.224 38.000 -0.027 0.000 1.063 87 I HN 0.397 nan 8.210 nan 0.000 0.400 88 S N 0.172 115.862 115.700 -0.017 0.000 5.328 88 S HA 0.079 4.549 4.470 0.000 0.000 0.141 88 S C 1.464 176.068 174.600 0.007 0.000 1.049 88 S CA 0.556 58.753 58.200 -0.005 0.000 1.374 88 S CB -0.293 62.904 63.200 -0.005 0.000 2.027 88 S HN 0.365 nan 8.310 nan 0.000 0.659 89 S N 2.585 118.295 115.700 0.017 0.000 2.338 89 S HA 0.169 4.639 4.470 0.000 0.000 0.218 89 S C 0.832 175.462 174.600 0.049 0.000 1.032 89 S CA 1.006 59.232 58.200 0.044 0.000 0.999 89 S CB -0.649 62.602 63.200 0.085 0.000 0.905 89 S HN 0.515 nan 8.310 nan 0.000 0.439 90 S N 3.188 118.918 115.700 0.050 0.000 2.426 90 S HA 0.448 4.918 4.470 0.000 0.000 0.236 90 S C -2.892 171.717 174.600 0.014 0.000 1.368 90 S CA -1.143 57.088 58.200 0.052 0.000 1.154 90 S CB 1.071 64.337 63.200 0.111 0.000 1.037 90 S HN 0.193 nan 8.310 nan 0.000 0.481 91 P HA 0.075 nan 4.420 nan 0.000 0.258 91 P C 1.093 178.391 177.300 -0.004 0.000 1.172 91 P CA 1.263 64.361 63.100 -0.003 0.000 0.762 91 P CB 0.040 31.741 31.700 0.001 0.000 0.764 92 G N 1.832 110.623 108.800 -0.015 0.000 2.184 92 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 92 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 92 G C 0.391 175.281 174.900 -0.016 0.000 0.975 92 G CA 0.044 45.135 45.100 -0.015 0.000 0.642 92 G HN 0.672 nan 8.290 nan 0.000 0.536 93 V N 1.068 120.972 119.914 -0.018 0.000 3.178 93 V HA 0.538 4.658 4.120 0.000 0.000 0.306 93 V C 0.432 176.506 176.094 -0.035 0.000 1.107 93 V CA 1.174 63.468 62.300 -0.009 0.000 1.195 93 V CB 1.236 33.067 31.823 0.013 0.000 0.993 93 V HN 0.897 nan 8.190 nan 0.000 0.493 94 E N 4.092 124.282 120.200 -0.017 0.000 2.392 94 E HA 0.389 4.739 4.350 0.000 0.000 0.279 94 E C -1.269 175.322 176.600 -0.015 0.000 0.964 94 E CA -1.180 55.203 56.400 -0.028 0.000 0.777 94 E CB 1.348 31.035 29.700 -0.021 0.000 1.249 94 E HN 0.568 nan 8.360 nan 0.000 0.449 95 L N 2.374 123.581 121.223 -0.027 0.000 2.660 95 L HA 0.010 4.350 4.340 0.000 0.000 0.272 95 L C 1.010 177.874 176.870 -0.009 0.000 1.194 95 L CA 1.034 55.860 54.840 -0.023 0.000 0.945 95 L CB 0.122 42.166 42.059 -0.025 0.000 1.212 95 L HN 0.825 nan 8.230 nan 0.000 0.490 96 K N 3.285 123.668 120.400 -0.029 0.000 2.121 96 K HA 0.079 4.399 4.320 0.000 0.000 0.203 96 K C -0.504 176.145 176.600 0.082 0.000 1.041 96 K CA 0.942 57.237 56.287 0.013 0.000 0.969 96 K CB 0.204 32.698 32.500 -0.010 0.000 0.799 96 K HN 0.959 nan 8.250 nan 0.000 0.456 97 H N -2.033 117.046 119.070 0.015 0.000 3.060 97 H HA 0.365 4.921 4.556 0.000 0.000 0.330 97 H C -1.620 173.710 175.328 0.003 0.000 1.305 97 H CA -1.104 54.947 56.048 0.006 0.000 1.209 97 H CB 0.705 30.470 29.762 0.004 0.000 1.913 97 H HN -0.056 nan 8.280 nan 0.000 0.534 98 E N 1.746 122.034 120.200 0.147 0.000 2.408 98 E HA 0.035 4.385 4.350 0.000 0.000 0.259 98 E C 0.667 177.364 176.600 0.162 0.000 1.110 98 E CA 0.054 56.500 56.400 0.078 0.000 0.929 98 E CB 0.486 30.218 29.700 0.053 0.000 0.971 98 E HN 0.473 nan 8.360 nan 0.000 0.438 99 G N 2.466 111.297 108.800 0.051 0.000 2.758 99 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 99 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 99 G C -2.794 172.151 174.900 0.074 0.000 1.389 99 G CA -1.117 44.024 45.100 0.068 0.000 0.845 99 G HN -0.073 nan 8.290 nan 0.000 0.572 100 P HA -0.074 nan 4.420 nan 0.000 0.267 100 P C 0.535 177.917 177.300 0.137 0.000 1.201 100 P CA -0.665 62.471 63.100 0.060 0.000 0.775 100 P CB 0.671 32.410 31.700 0.065 0.000 0.854 101 c N 3.192 121.824 118.600 0.054 0.000 2.648 101 c HA 0.055 4.625 4.570 0.000 0.000 0.419 101 c C 1.233 175.395 174.090 0.120 0.000 1.352 101 c CA -0.493 55.894 56.329 0.097 0.000 1.816 101 c CB -0.989 41.524 42.510 0.005 0.000 2.598 101 c HN -0.127 nan 8.230 nan 0.000 0.598 102 R N 2.918 123.517 120.500 0.164 0.000 2.309 102 R HA 0.360 4.700 4.340 0.000 0.000 0.331 102 R C 0.459 176.786 176.300 0.046 0.000 1.116 102 R CA 0.309 56.451 56.100 0.071 0.000 0.970 102 R CB 0.169 30.478 30.300 0.016 0.000 1.024 102 R HN 0.920 nan 8.270 nan 0.000 0.472 103 T N 0.000 114.572 114.554 0.030 0.000 3.816 103 T HA 0.000 4.350 4.350 0.000 0.000 0.228 103 T CA 0.000 62.111 62.100 0.019 0.000 1.349 103 T CB 0.000 68.877 68.868 0.015 0.000 0.612 103 T HN 0.000 nan 8.240 nan 0.000 0.658