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 2q1e_1_B DATA FIRST_RESID -1 DATA SEQUENCE ATDIQMTQSP SSLSASVGDR VTITcQASQD INNYLIWYQQ KPGQAPKLLI DATA SEQUENCE YDASTLETGV PSRFSGSGSG TEFTFTISSL QPEDLATYHc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 -1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 -1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 0 T N -1.030 113.517 114.554 -0.012 0.000 3.361 0 T HA 0.174 4.523 4.350 -0.001 0.000 0.251 0 T C -0.060 174.634 174.700 -0.010 0.000 1.131 0 T CA 0.527 62.622 62.100 -0.009 0.000 1.001 0 T CB -0.734 68.129 68.868 -0.009 0.000 1.003 0 T HN 0.474 nan 8.240 nan 0.000 0.558 1 D N 1.648 122.039 120.400 -0.015 0.000 2.351 1 D HA 0.301 4.941 4.640 -0.001 0.000 0.251 1 D C 0.338 176.631 176.300 -0.011 0.000 1.137 1 D CA -0.593 53.397 54.000 -0.017 0.000 0.879 1 D CB 0.782 41.566 40.800 -0.027 0.000 1.181 1 D HN 0.368 nan 8.370 nan 0.000 0.448 2 I N 2.147 122.717 120.570 -0.001 0.000 2.587 2 I HA -0.058 4.112 4.170 -0.001 0.000 0.284 2 I C 1.077 177.188 176.117 -0.008 0.000 1.134 2 I CA 0.237 61.541 61.300 0.007 0.000 1.410 2 I CB 0.246 38.261 38.000 0.024 0.000 1.392 2 I HN 0.092 nan 8.210 nan 0.000 0.545 3 Q N 7.063 126.857 119.800 -0.009 0.000 2.279 3 Q HA 0.314 4.654 4.340 -0.001 0.000 0.256 3 Q C -0.966 175.026 176.000 -0.014 0.000 0.937 3 Q CA -0.688 55.101 55.803 -0.023 0.000 0.933 3 Q CB 0.967 29.695 28.738 -0.017 0.000 1.189 3 Q HN 0.480 nan 8.270 nan 0.000 0.417 4 M N 2.687 122.266 119.600 -0.036 0.000 2.180 4 M HA 0.325 4.805 4.480 -0.001 0.000 0.350 4 M C -0.375 175.912 176.300 -0.022 0.000 1.125 4 M CA -0.275 55.009 55.300 -0.027 0.000 1.031 4 M CB 1.244 33.816 32.600 -0.047 0.000 1.623 4 M HN 0.414 nan 8.290 nan 0.000 0.451 5 T N 3.765 118.323 114.554 0.007 0.000 2.861 5 T HA 0.573 4.922 4.350 -0.001 0.000 0.287 5 T C -0.689 174.039 174.700 0.046 0.000 1.003 5 T CA -0.484 61.629 62.100 0.021 0.000 0.977 5 T CB 1.737 70.621 68.868 0.028 0.000 0.996 5 T HN 0.597 nan 8.240 nan 0.000 0.448 6 Q N 1.451 121.282 119.800 0.051 0.000 2.377 6 Q HA 0.741 5.081 4.340 -0.001 0.000 0.271 6 Q C -1.143 174.908 176.000 0.084 0.000 1.077 6 Q CA -0.890 54.966 55.803 0.089 0.000 0.820 6 Q CB 2.473 31.259 28.738 0.080 0.000 1.347 6 Q HN 0.527 nan 8.270 nan 0.000 0.444 7 S N 1.559 117.324 115.700 0.109 0.000 2.546 7 S HA 0.571 5.040 4.470 -0.001 0.000 0.272 7 S C -2.675 171.976 174.600 0.085 0.000 1.140 7 S CA -1.342 56.906 58.200 0.080 0.000 0.920 7 S CB 1.386 64.627 63.200 0.067 0.000 1.083 7 S HN 0.321 nan 8.310 nan 0.000 0.476 8 P HA 0.190 nan 4.420 nan 0.000 0.272 8 P C 0.495 177.824 177.300 0.048 0.000 1.240 8 P CA -0.285 62.843 63.100 0.047 0.000 0.791 8 P CB 0.481 32.202 31.700 0.035 0.000 0.978 9 S N -1.390 114.332 115.700 0.037 0.000 2.496 9 S HA 0.111 4.581 4.470 -0.001 0.000 0.224 9 S C 0.843 175.460 174.600 0.028 0.000 0.996 9 S CA 0.283 58.502 58.200 0.030 0.000 0.927 9 S CB -0.184 63.032 63.200 0.027 0.000 0.774 9 S HN 0.505 nan 8.310 nan 0.000 0.524 10 S N -0.072 115.648 115.700 0.032 0.000 2.570 10 S HA 0.746 5.215 4.470 -0.001 0.000 0.270 10 S C -1.915 172.704 174.600 0.033 0.000 1.149 10 S CA -0.813 57.407 58.200 0.034 0.000 0.837 10 S CB 1.729 64.948 63.200 0.030 0.000 1.124 10 S HN 0.671 nan 8.310 nan 0.000 0.465 11 L N 1.764 123.008 121.223 0.035 0.000 2.735 11 L HA 0.552 4.892 4.340 -0.001 0.000 0.258 11 L C -1.799 175.090 176.870 0.031 0.000 0.920 11 L CA -0.267 54.590 54.840 0.029 0.000 0.958 11 L CB 1.597 43.672 42.059 0.027 0.000 1.499 11 L HN 0.659 nan 8.230 nan 0.000 0.441 12 S N 2.877 118.591 115.700 0.023 0.000 2.472 12 S HA 0.972 5.442 4.470 -0.001 0.000 0.303 12 S C -0.218 174.390 174.600 0.014 0.000 1.099 12 S CA 0.000 58.214 58.200 0.022 0.000 1.077 12 S CB 1.711 64.923 63.200 0.019 0.000 1.031 12 S HN 0.895 nan 8.310 nan 0.000 0.487 13 A N 2.167 124.995 122.820 0.013 0.000 2.564 13 A HA 0.901 5.220 4.320 -0.001 0.000 0.288 13 A C -0.613 176.974 177.584 0.004 0.000 1.164 13 A CA -0.736 51.303 52.037 0.003 0.000 0.712 13 A CB 1.255 20.250 19.000 -0.008 0.000 1.303 13 A HN 0.627 nan 8.150 nan 0.000 0.418 14 S N -0.880 114.817 115.700 -0.004 0.000 2.664 14 S HA 0.590 5.059 4.470 -0.001 0.000 0.304 14 S C -0.195 174.399 174.600 -0.010 0.000 1.099 14 S CA -0.581 57.617 58.200 -0.003 0.000 1.003 14 S CB 1.574 64.771 63.200 -0.005 0.000 1.092 14 S HN 0.750 nan 8.310 nan 0.000 0.525 15 V N 1.846 121.756 119.914 -0.007 0.000 2.599 15 V HA 0.398 4.518 4.120 -0.001 0.000 0.300 15 V C 1.468 177.547 176.094 -0.024 0.000 1.034 15 V CA 1.531 63.823 62.300 -0.013 0.000 1.115 15 V CB -0.067 31.752 31.823 -0.007 0.000 0.934 15 V HN 1.307 nan 8.190 nan 0.000 0.485 16 G N 3.723 112.500 108.800 -0.038 0.000 2.213 16 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.236 16 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.236 16 G C -0.076 174.791 174.900 -0.054 0.000 0.991 16 G CA -0.001 45.071 45.100 -0.047 0.000 0.629 16 G HN 0.681 nan 8.290 nan 0.000 0.517 17 D N 0.633 121.003 120.400 -0.050 0.000 2.414 17 D HA 0.402 5.042 4.640 -0.001 0.000 0.242 17 D C 0.876 177.130 176.300 -0.078 0.000 1.129 17 D CA -0.120 53.848 54.000 -0.054 0.000 0.885 17 D CB 0.634 41.409 40.800 -0.043 0.000 1.198 17 D HN 0.410 nan 8.370 nan 0.000 0.437 18 R N 1.648 122.098 120.500 -0.082 0.000 2.389 18 R HA 0.339 4.678 4.340 -0.001 0.000 0.295 18 R C -1.221 175.018 176.300 -0.102 0.000 1.075 18 R CA -0.316 55.720 56.100 -0.107 0.000 1.005 18 R CB 0.412 30.654 30.300 -0.098 0.000 0.987 18 R HN 0.167 nan 8.270 nan 0.000 0.452 19 V N 3.753 123.587 119.914 -0.133 0.000 2.487 19 V HA 0.342 4.461 4.120 -0.001 0.000 0.298 19 V C -0.470 175.527 176.094 -0.160 0.000 1.028 19 V CA -0.650 61.576 62.300 -0.123 0.000 0.860 19 V CB 2.190 33.941 31.823 -0.120 0.000 0.991 19 V HN 0.827 nan 8.190 nan 0.000 0.427 20 T N 6.334 120.820 114.554 -0.114 0.000 2.841 20 T HA 0.686 5.036 4.350 -0.001 0.000 0.285 20 T C -0.353 174.316 174.700 -0.053 0.000 0.991 20 T CA -0.236 61.796 62.100 -0.112 0.000 0.966 20 T CB 1.196 70.014 68.868 -0.082 0.000 0.962 20 T HN 0.680 nan 8.240 nan 0.000 0.438 21 I N 0.513 121.062 120.570 -0.036 0.000 2.957 21 I HA 0.928 5.098 4.170 -0.001 0.000 0.310 21 I C -0.205 175.990 176.117 0.130 0.000 1.063 21 I CA -0.933 60.394 61.300 0.045 0.000 1.033 21 I CB 2.566 40.601 38.000 0.059 0.000 1.230 21 I HN 0.641 nan 8.210 nan 0.000 0.447 22 T N 0.855 115.544 114.554 0.224 0.000 2.906 22 T HA 0.641 4.990 4.350 -0.001 0.000 0.295 22 T C -0.981 173.960 174.700 0.403 0.000 1.075 22 T CA -0.716 61.573 62.100 0.315 0.000 1.005 22 T CB 1.512 70.492 68.868 0.187 0.000 1.136 22 T HN 1.006 nan 8.240 nan 0.000 0.498 23 c N 2.221 121.076 118.600 0.425 0.000 2.686 23 c HA 0.793 5.363 4.570 -0.001 0.000 0.318 23 c C -1.326 172.918 174.090 0.257 0.000 1.160 23 c CA -0.242 56.247 56.329 0.267 0.000 1.396 23 c CB 0.973 43.501 42.510 0.030 0.000 1.924 23 c HN 1.225 nan 8.230 nan 0.000 0.471 24 Q N 3.844 123.742 119.800 0.163 0.000 2.292 24 Q HA 0.686 5.026 4.340 -0.001 0.000 0.270 24 Q C -0.845 175.229 176.000 0.123 0.000 1.024 24 Q CA -0.286 55.611 55.803 0.157 0.000 0.768 24 Q CB 1.918 30.716 28.738 0.101 0.000 1.250 24 Q HN 1.060 nan 8.270 nan 0.000 0.447 25 A N 2.205 125.127 122.820 0.170 0.000 2.309 25 A HA 0.366 4.686 4.320 -0.001 0.000 0.298 25 A C 0.921 178.553 177.584 0.081 0.000 1.165 25 A CA 0.044 52.150 52.037 0.116 0.000 0.821 25 A CB 0.831 19.929 19.000 0.164 0.000 1.102 25 A HN 0.983 nan 8.150 nan 0.000 0.500 26 S N 1.754 117.484 115.700 0.049 0.000 2.447 26 S HA -0.052 4.418 4.470 -0.001 0.000 0.233 26 S C 0.686 175.308 174.600 0.036 0.000 1.006 26 S CA 1.096 59.316 58.200 0.035 0.000 0.957 26 S CB -0.157 63.055 63.200 0.019 0.000 0.773 26 S HN 0.775 nan 8.310 nan 0.000 0.507 27 Q N 0.203 120.030 119.800 0.046 0.000 2.484 27 Q HA 0.334 4.673 4.340 -0.001 0.000 0.285 27 Q C -1.586 174.455 176.000 0.067 0.000 1.097 27 Q CA -0.880 54.950 55.803 0.045 0.000 0.802 27 Q CB 1.501 30.261 28.738 0.037 0.000 1.444 27 Q HN 0.205 nan 8.270 nan 0.000 0.429 28 D N 2.140 122.577 120.400 0.062 0.000 2.363 28 D HA 0.051 4.690 4.640 -0.001 0.000 0.263 28 D C 0.178 176.538 176.300 0.100 0.000 1.258 28 D CA 0.320 54.368 54.000 0.080 0.000 0.907 28 D CB 0.502 41.336 40.800 0.056 0.000 1.107 28 D HN 0.481 nan 8.370 nan 0.000 0.495 29 I N 1.016 121.673 120.570 0.146 0.000 3.856 29 I HA 0.134 4.304 4.170 -0.001 0.000 0.333 29 I C 1.012 177.230 176.117 0.168 0.000 1.525 29 I CA -0.819 60.559 61.300 0.130 0.000 1.173 29 I CB -0.136 37.905 38.000 0.067 0.000 1.175 29 I HN 0.229 nan 8.210 nan 0.000 0.424 30 N N 2.621 121.416 118.700 0.158 0.000 1.211 30 N HA -0.365 4.375 4.740 -0.001 0.000 0.135 30 N C 0.480 176.055 175.510 0.109 0.000 0.603 30 N CA 2.551 55.666 53.050 0.109 0.000 0.964 30 N CB -0.900 37.643 38.487 0.093 0.000 1.307 30 N HN 0.511 nan 8.380 nan 0.000 0.501 31 N N -0.285 118.337 118.700 -0.129 0.000 2.205 31 N HA 0.166 4.906 4.740 -0.001 0.000 0.201 31 N C -0.757 174.565 175.510 -0.314 0.000 1.128 31 N CA 0.104 53.048 53.050 -0.176 0.000 0.867 31 N CB 0.212 38.515 38.487 -0.307 0.000 0.996 31 N HN 0.335 nan 8.380 nan 0.000 0.503 32 Y N 0.916 121.062 120.300 -0.256 0.000 2.736 32 Y HA 0.384 4.934 4.550 -0.001 0.000 0.339 32 Y C -0.354 175.051 175.900 -0.825 0.000 1.301 32 Y CA -0.525 57.116 58.100 -0.765 0.000 1.676 32 Y CB -0.024 37.848 38.460 -0.980 0.000 1.725 32 Y HN -0.057 nan 8.280 nan 0.000 0.466 33 L N 2.375 123.476 121.223 -0.203 0.000 2.438 33 L HA 0.658 4.997 4.340 -0.001 0.000 0.270 33 L C -1.261 175.667 176.870 0.096 0.000 0.972 33 L CA -0.620 54.102 54.840 -0.196 0.000 0.831 33 L CB 1.304 42.898 42.059 -0.775 0.000 1.273 33 L HN 0.220 nan 8.230 nan 0.000 0.405 34 I N 3.424 124.046 120.570 0.086 0.000 2.498 34 I HA 0.411 4.580 4.170 -0.001 0.000 0.301 34 I C -1.178 174.857 176.117 -0.137 0.000 0.984 34 I CA 0.187 61.538 61.300 0.086 0.000 1.204 34 I CB 1.523 39.572 38.000 0.082 0.000 1.362 34 I HN 0.550 nan 8.210 nan 0.000 0.471 35 W N 6.487 127.821 121.300 0.056 0.000 2.532 35 W HA 0.518 5.178 4.660 -0.001 0.000 0.321 35 W C -0.794 175.705 176.519 -0.034 0.000 1.037 35 W CA -0.458 56.827 57.345 -0.101 0.000 1.220 35 W CB 1.145 30.440 29.460 -0.275 0.000 1.361 35 W HN 0.338 nan 8.180 nan 0.000 0.468 36 Y N -0.086 120.261 120.300 0.077 0.000 2.633 36 Y HA 0.672 5.221 4.550 -0.001 0.000 0.339 36 Y C -0.882 174.963 175.900 -0.093 0.000 1.045 36 Y CA -1.918 56.170 58.100 -0.020 0.000 1.098 36 Y CB 1.456 39.878 38.460 -0.064 0.000 1.296 36 Y HN 0.405 nan 8.280 nan 0.000 0.494 37 Q N 2.129 121.920 119.800 -0.016 0.000 2.325 37 Q HA 0.305 4.645 4.340 -0.001 0.000 0.270 37 Q C -1.602 174.363 176.000 -0.059 0.000 1.020 37 Q CA -0.771 54.822 55.803 -0.349 0.000 0.785 37 Q CB 1.772 30.267 28.738 -0.405 0.000 1.259 37 Q HN 0.853 nan 8.270 nan 0.000 0.452 38 Q N 3.668 123.443 119.800 -0.040 0.000 2.325 38 Q HA 0.333 4.672 4.340 -0.001 0.000 0.262 38 Q C -1.144 174.840 176.000 -0.028 0.000 0.968 38 Q CA -0.334 55.501 55.803 0.053 0.000 0.877 38 Q CB 1.449 30.283 28.738 0.161 0.000 1.253 38 Q HN 0.541 nan 8.270 nan 0.000 0.448 39 K N 3.393 123.778 120.400 -0.025 0.000 2.095 39 K HA 0.501 4.821 4.320 -0.001 0.000 0.252 39 K C -2.469 174.136 176.600 0.009 0.000 0.977 39 K CA -1.916 54.366 56.287 -0.008 0.000 0.900 39 K CB 0.542 33.040 32.500 -0.004 0.000 1.060 39 K HN 0.313 nan 8.250 nan 0.000 0.449 40 P HA -0.052 nan 4.420 nan 0.000 0.266 40 P C -0.294 177.011 177.300 0.008 0.000 1.195 40 P CA 0.488 63.599 63.100 0.018 0.000 0.768 40 P CB 0.333 32.046 31.700 0.022 0.000 0.838 41 G N 2.023 110.825 108.800 0.003 0.000 2.193 41 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.232 41 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.232 41 G C -0.420 174.474 174.900 -0.010 0.000 0.628 41 G CA 0.245 45.342 45.100 -0.006 0.000 1.056 41 G HN 0.684 nan 8.290 nan 0.000 0.328 42 Q N -0.653 119.135 119.800 -0.020 0.000 2.852 42 Q HA 0.497 4.837 4.340 -0.001 0.000 0.250 42 Q C -0.283 175.693 176.000 -0.040 0.000 0.988 42 Q CA -0.296 55.493 55.803 -0.024 0.000 0.905 42 Q CB 0.523 29.253 28.738 -0.013 0.000 1.896 42 Q HN 1.787 nan 8.270 nan 0.000 0.464 43 A N 3.654 126.445 122.820 -0.049 0.000 2.454 43 A HA 0.516 4.836 4.320 -0.001 0.000 0.260 43 A C -2.261 175.280 177.584 -0.070 0.000 1.106 43 A CA -0.775 51.217 52.037 -0.075 0.000 0.780 43 A CB -0.327 18.629 19.000 -0.073 0.000 1.044 43 A HN 0.365 nan 8.150 nan 0.000 0.498 44 P HA -0.030 nan 4.420 nan 0.000 0.261 44 P C -0.619 176.647 177.300 -0.056 0.000 1.165 44 P CA 0.744 63.797 63.100 -0.079 0.000 0.759 44 P CB 0.249 31.711 31.700 -0.396 0.000 0.772 45 K N 3.278 123.685 120.400 0.012 0.000 2.334 45 K HA 0.252 4.572 4.320 -0.001 0.000 0.265 45 K C -0.160 176.466 176.600 0.043 0.000 1.039 45 K CA -1.207 55.080 56.287 -0.000 0.000 0.920 45 K CB 0.847 33.343 32.500 -0.005 0.000 1.160 45 K HN 0.304 nan 8.250 nan 0.000 0.451 46 L N 4.464 125.700 121.223 0.022 0.000 2.737 46 L HA -0.149 4.190 4.340 -0.001 0.000 0.279 46 L C 0.200 177.135 176.870 0.109 0.000 1.200 46 L CA 0.963 55.845 54.840 0.070 0.000 0.952 46 L CB -0.074 41.989 42.059 0.007 0.000 1.240 46 L HN 0.741 nan 8.230 nan 0.000 0.486 47 L N 5.318 126.636 121.223 0.157 0.000 2.515 47 L HA 0.306 4.646 4.340 -0.001 0.000 0.202 47 L C 0.135 177.149 176.870 0.240 0.000 1.056 47 L CA -0.170 54.758 54.840 0.147 0.000 0.847 47 L CB 0.071 42.168 42.059 0.063 0.000 1.131 47 L HN 0.460 nan 8.230 nan 0.000 0.484 48 I N -0.052 120.709 120.570 0.319 0.000 2.509 48 I HA 0.320 4.490 4.170 -0.001 0.000 0.293 48 I C -0.856 175.469 176.117 0.347 0.000 1.020 48 I CA -0.698 60.797 61.300 0.324 0.000 1.088 48 I CB 1.583 39.864 38.000 0.469 0.000 1.267 48 I HN 0.027 nan 8.210 nan 0.000 0.430 49 Y N 1.519 121.929 120.300 0.184 0.000 2.634 49 Y HA 0.550 5.100 4.550 -0.001 0.000 0.340 49 Y C 0.042 176.060 175.900 0.197 0.000 1.058 49 Y CA -1.271 56.933 58.100 0.173 0.000 1.081 49 Y CB 0.874 39.380 38.460 0.078 0.000 1.295 49 Y HN 0.574 nan 8.280 nan 0.000 0.487 50 D N 0.741 121.364 120.400 0.372 0.000 2.882 50 D HA -0.290 4.349 4.640 -0.001 0.000 0.229 50 D C 1.125 177.452 176.300 0.044 0.000 1.167 50 D CA 1.909 55.991 54.000 0.137 0.000 0.759 50 D CB -1.218 39.615 40.800 0.055 0.000 1.088 50 D HN 1.500 nan 8.370 nan 0.000 0.425 51 A N -2.038 120.853 122.820 0.118 0.000 1.710 51 A HA -0.372 3.947 4.320 -0.001 0.000 0.225 51 A C 1.871 179.607 177.584 0.253 0.000 0.527 51 A CA 2.290 54.457 52.037 0.216 0.000 1.123 51 A CB -1.750 17.431 19.000 0.301 0.000 1.445 51 A HN 0.805 nan 8.150 nan 0.000 0.714 52 S N -0.904 114.866 115.700 0.115 0.000 2.526 52 S HA 0.317 4.787 4.470 -0.001 0.000 0.220 52 S C 0.607 175.195 174.600 -0.019 0.000 1.017 52 S CA 0.817 59.059 58.200 0.071 0.000 0.930 52 S CB 0.425 63.649 63.200 0.040 0.000 0.856 52 S HN 0.820 nan 8.310 nan 0.000 0.497 53 T N 4.735 119.190 114.554 -0.165 0.000 2.782 53 T HA 0.351 4.701 4.350 -0.001 0.000 0.298 53 T C -0.067 174.484 174.700 -0.248 0.000 0.944 53 T CA -0.434 61.465 62.100 -0.334 0.000 1.001 53 T CB 0.001 68.408 68.868 -0.769 0.000 0.932 53 T HN 0.025 nan 8.240 nan 0.000 0.524 54 L N 3.808 125.005 121.223 -0.043 0.000 2.640 54 L HA -0.025 4.315 4.340 -0.001 0.000 0.300 54 L C 1.045 177.983 176.870 0.113 0.000 1.259 54 L CA 0.846 55.728 54.840 0.069 0.000 0.879 54 L CB -0.054 42.055 42.059 0.083 0.000 1.125 54 L HN 0.545 nan 8.230 nan 0.000 0.507 55 E N 1.243 121.566 120.200 0.205 0.000 2.351 55 E HA 0.209 4.559 4.350 -0.001 0.000 0.255 55 E C -0.401 176.300 176.600 0.168 0.000 1.188 55 E CA -0.333 56.219 56.400 0.253 0.000 0.940 55 E CB 0.727 30.559 29.700 0.220 0.000 1.094 55 E HN 0.591 nan 8.360 nan 0.000 0.474 56 T N 0.285 114.924 114.554 0.142 0.000 2.930 56 T HA 0.316 4.665 4.350 -0.001 0.000 0.306 56 T C 0.552 175.305 174.700 0.088 0.000 1.045 56 T CA 0.569 62.729 62.100 0.100 0.000 1.134 56 T CB 0.307 69.221 68.868 0.076 0.000 0.961 56 T HN 0.621 nan 8.240 nan 0.000 0.545 57 G N 1.724 110.573 108.800 0.081 0.000 2.359 57 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.298 57 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.298 57 G C -0.237 174.727 174.900 0.106 0.000 1.030 57 G CA -0.208 44.940 45.100 0.079 0.000 1.149 57 G HN 0.815 nan 8.290 nan 0.000 0.512 58 V N 1.535 121.529 119.914 0.133 0.000 2.569 58 V HA 0.438 4.557 4.120 -0.001 0.000 0.301 58 V C -1.799 174.433 176.094 0.230 0.000 1.044 58 V CA -1.629 60.790 62.300 0.198 0.000 0.874 58 V CB 2.260 34.201 31.823 0.196 0.000 1.002 58 V HN 0.294 nan 8.190 nan 0.000 0.424 59 P HA 0.070 nan 4.420 nan 0.000 0.265 59 P C 0.940 178.298 177.300 0.097 0.000 1.187 59 P CA 0.114 63.299 63.100 0.142 0.000 0.766 59 P CB 0.538 32.264 31.700 0.044 0.000 0.820 60 S N 2.550 118.257 115.700 0.011 0.000 2.547 60 S HA -0.165 4.305 4.470 -0.001 0.000 0.235 60 S C 1.489 176.033 174.600 -0.093 0.000 0.980 60 S CA 0.460 58.652 58.200 -0.013 0.000 0.941 60 S CB -0.655 62.534 63.200 -0.019 0.000 0.763 60 S HN 0.605 nan 8.310 nan 0.000 0.532 61 R N 0.036 120.410 120.500 -0.210 0.000 2.235 61 R HA 0.155 4.495 4.340 -0.001 0.000 0.213 61 R C -0.446 175.580 176.300 -0.457 0.000 1.059 61 R CA 0.282 56.174 56.100 -0.347 0.000 0.997 61 R CB -0.403 29.629 30.300 -0.447 0.000 0.884 61 R HN 0.360 nan 8.270 nan 0.000 0.462 62 F N 1.570 121.429 119.950 -0.151 0.000 2.379 62 F HA 0.420 4.947 4.527 -0.001 0.000 0.332 62 F C 0.308 175.980 175.800 -0.214 0.000 1.096 62 F CA -0.546 57.297 58.000 -0.262 0.000 1.105 62 F CB 1.776 40.733 39.000 -0.071 0.000 1.189 62 F HN 0.117 nan 8.300 nan 0.000 0.515 63 S N 0.379 115.997 115.700 -0.138 0.000 2.548 63 S HA 0.761 5.230 4.470 -0.001 0.000 0.278 63 S C -0.891 173.648 174.600 -0.101 0.000 1.150 63 S CA -0.809 57.344 58.200 -0.080 0.000 0.907 63 S CB 1.115 64.254 63.200 -0.102 0.000 1.108 63 S HN 1.017 nan 8.310 nan 0.000 0.459 64 G N 0.734 109.573 108.800 0.064 0.000 2.511 64 G HA2 0.852 4.812 3.960 -0.001 0.000 0.318 64 G HA3 0.852 4.812 3.960 -0.001 0.000 0.318 64 G C -0.513 174.492 174.900 0.175 0.000 1.210 64 G CA -0.403 44.797 45.100 0.166 0.000 0.969 64 G HN 1.838 nan 8.290 nan 0.000 0.484 65 S N -1.560 114.291 115.700 0.252 0.000 2.643 65 S HA 0.912 5.382 4.470 -0.001 0.000 0.270 65 S C -0.165 174.591 174.600 0.260 0.000 1.166 65 S CA 0.153 58.472 58.200 0.199 0.000 0.815 65 S CB 1.459 64.709 63.200 0.083 0.000 1.139 65 S HN 2.694 nan 8.310 nan 0.000 0.472 66 G N -0.260 108.610 108.800 0.116 0.000 2.570 66 G HA2 0.425 4.384 3.960 -0.001 0.000 0.686 66 G HA3 0.425 4.384 3.960 -0.001 0.000 0.686 66 G C -0.563 174.265 174.900 -0.119 0.000 1.257 66 G CA -0.092 44.947 45.100 -0.102 0.000 0.846 66 G HN 2.071 nan 8.290 nan 0.000 0.627 67 S N 0.009 115.467 115.700 -0.404 0.000 2.562 67 S HA 0.877 5.346 4.470 -0.001 0.000 0.274 67 S C 0.799 175.239 174.600 -0.266 0.000 1.160 67 S CA 1.324 59.426 58.200 -0.164 0.000 0.933 67 S CB 1.018 64.200 63.200 -0.029 0.000 1.100 67 S HN 3.046 nan 8.310 nan 0.000 0.468 68 G N 3.332 112.101 108.800 -0.050 0.000 3.299 68 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.251 68 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.251 68 G C 0.859 175.773 174.900 0.022 0.000 1.741 68 G CA 0.968 46.058 45.100 -0.017 0.000 1.151 68 G HN 1.944 nan 8.290 nan 0.000 0.561 69 T N -1.542 112.939 114.554 -0.121 0.000 2.955 69 T HA 0.446 4.795 4.350 -0.001 0.000 0.251 69 T C 0.227 174.871 174.700 -0.093 0.000 1.002 69 T CA 1.179 63.283 62.100 0.006 0.000 0.970 69 T CB 0.697 69.579 68.868 0.023 0.000 1.091 69 T HN 0.450 nan 8.240 nan 0.000 0.495 70 E N 1.449 121.418 120.200 -0.385 0.000 2.113 70 E HA 0.601 4.951 4.350 -0.001 0.000 0.273 70 E C -1.346 174.928 176.600 -0.544 0.000 0.924 70 E CA -0.558 55.681 56.400 -0.268 0.000 0.764 70 E CB 1.097 30.708 29.700 -0.148 0.000 1.104 70 E HN 0.435 nan 8.360 nan 0.000 0.406 71 F N 0.257 120.301 119.950 0.156 0.000 2.618 71 F HA 0.616 5.143 4.527 -0.001 0.000 0.332 71 F C 0.580 176.603 175.800 0.371 0.000 1.061 71 F CA -0.710 57.448 58.000 0.264 0.000 0.974 71 F CB 2.147 41.324 39.000 0.294 0.000 1.310 71 F HN 0.001 nan 8.300 nan 0.000 0.491 72 T N 1.062 115.988 114.554 0.620 0.000 2.982 72 T HA 0.432 4.781 4.350 -0.001 0.000 0.321 72 T C -2.192 172.584 174.700 0.127 0.000 1.229 72 T CA -0.543 61.750 62.100 0.321 0.000 1.044 72 T CB 1.558 70.512 68.868 0.142 0.000 1.184 72 T HN 0.404 nan 8.240 nan 0.000 0.477 73 F N 2.415 122.091 119.950 -0.457 0.000 2.539 73 F HA 0.617 5.144 4.527 -0.001 0.000 0.328 73 F C -0.491 175.045 175.800 -0.440 0.000 1.148 73 F CA -0.295 57.208 58.000 -0.829 0.000 0.940 73 F CB 1.548 39.480 39.000 -1.779 0.000 1.194 73 F HN 0.431 nan 8.300 nan 0.000 0.438 74 T N 7.355 121.503 114.554 -0.677 0.000 2.823 74 T HA 0.560 4.909 4.350 -0.001 0.000 0.279 74 T C -0.209 174.058 174.700 -0.722 0.000 0.998 74 T CA -0.404 61.373 62.100 -0.537 0.000 0.994 74 T CB 1.241 69.926 68.868 -0.304 0.000 0.960 74 T HN 0.405 nan 8.240 nan 0.000 0.448 75 I N 3.037 123.275 120.570 -0.553 0.000 2.307 75 I HA 0.153 4.322 4.170 -0.001 0.000 0.289 75 I C 1.642 177.563 176.117 -0.326 0.000 1.021 75 I CA -0.361 60.671 61.300 -0.447 0.000 1.224 75 I CB 1.505 39.313 38.000 -0.320 0.000 1.376 75 I HN 0.787 nan 8.210 nan 0.000 0.470 76 S N 3.190 118.702 115.700 -0.313 0.000 2.423 76 S HA -0.060 4.410 4.470 -0.001 0.000 0.231 76 S C 0.838 175.330 174.600 -0.180 0.000 1.014 76 S CA 0.489 58.558 58.200 -0.218 0.000 0.965 76 S CB 0.083 63.169 63.200 -0.191 0.000 0.785 76 S HN 0.600 nan 8.310 nan 0.000 0.495 77 S N 0.074 115.653 115.700 -0.202 0.000 2.689 77 S HA 0.501 4.970 4.470 -0.001 0.000 0.274 77 S C -1.225 173.282 174.600 -0.154 0.000 1.176 77 S CA -0.859 57.252 58.200 -0.150 0.000 1.014 77 S CB 0.962 64.088 63.200 -0.124 0.000 1.071 77 S HN 0.400 nan 8.310 nan 0.000 0.478 78 L N 5.438 126.594 121.223 -0.112 0.000 2.360 78 L HA 0.465 4.805 4.340 -0.001 0.000 0.276 78 L C 0.050 176.892 176.870 -0.048 0.000 1.121 78 L CA 0.672 55.465 54.840 -0.079 0.000 0.845 78 L CB 0.724 42.755 42.059 -0.045 0.000 1.143 78 L HN 0.674 nan 8.230 nan 0.000 0.452 79 Q N 5.872 125.654 119.800 -0.031 0.000 2.241 79 Q HA 0.395 4.735 4.340 -0.001 0.000 0.262 79 Q C -1.961 174.062 176.000 0.039 0.000 1.014 79 Q CA -1.875 53.927 55.803 -0.002 0.000 0.885 79 Q CB 0.899 29.634 28.738 -0.005 0.000 1.311 79 Q HN 0.409 nan 8.270 nan 0.000 0.461 80 P HA -0.171 nan 4.420 nan 0.000 0.217 80 P C 0.955 178.303 177.300 0.081 0.000 1.151 80 P CA 1.193 64.326 63.100 0.055 0.000 0.828 80 P CB 0.126 31.849 31.700 0.040 0.000 0.788 81 E N 0.038 120.289 120.200 0.084 0.000 2.501 81 E HA -0.204 4.145 4.350 -0.001 0.000 0.203 81 E C 0.140 176.842 176.600 0.170 0.000 1.072 81 E CA 1.066 57.531 56.400 0.108 0.000 0.885 81 E CB -0.863 28.897 29.700 0.101 0.000 0.813 81 E HN 0.250 nan 8.360 nan 0.000 0.556 82 D N 0.862 121.381 120.400 0.198 0.000 2.350 82 D HA 0.077 4.717 4.640 -0.001 0.000 0.213 82 D C 0.591 177.077 176.300 0.310 0.000 1.031 82 D CA -0.048 54.144 54.000 0.320 0.000 0.861 82 D CB -0.009 40.964 40.800 0.288 0.000 0.926 82 D HN 0.205 nan 8.370 nan 0.000 0.520 83 L N 1.204 122.540 121.223 0.190 0.000 2.698 83 L HA 0.259 4.599 4.340 -0.001 0.000 0.272 83 L C -0.393 176.559 176.870 0.136 0.000 1.154 83 L CA 0.086 55.023 54.840 0.160 0.000 0.964 83 L CB -0.247 41.873 42.059 0.100 0.000 1.272 83 L HN -0.058 nan 8.230 nan 0.000 0.483 84 A N 2.945 125.870 122.820 0.175 0.000 2.605 84 A HA 0.532 4.851 4.320 -0.001 0.000 0.294 84 A C -0.487 177.102 177.584 0.007 0.000 1.062 84 A CA -0.634 51.388 52.037 -0.025 0.000 0.682 84 A CB 1.242 20.019 19.000 -0.373 0.000 1.278 84 A HN 0.457 nan 8.150 nan 0.000 0.410 85 T N 2.131 116.639 114.554 -0.077 0.000 2.761 85 T HA 0.464 4.813 4.350 -0.001 0.000 0.296 85 T C -0.888 173.655 174.700 -0.261 0.000 0.934 85 T CA 0.835 62.892 62.100 -0.071 0.000 1.091 85 T CB -0.369 68.471 68.868 -0.048 0.000 0.896 85 T HN 0.328 nan 8.240 nan 0.000 0.515 86 Y N 3.137 123.326 120.300 -0.186 0.000 2.335 86 Y HA 0.300 4.849 4.550 -0.001 0.000 0.339 86 Y C 1.151 176.835 175.900 -0.361 0.000 0.987 86 Y CA -0.806 57.151 58.100 -0.237 0.000 1.140 86 Y CB 0.733 39.066 38.460 -0.212 0.000 1.173 86 Y HN 0.582 nan 8.280 nan 0.000 0.486 87 H N 2.297 121.143 119.070 -0.373 0.000 2.529 87 H HA 0.426 4.982 4.556 -0.001 0.000 0.348 87 H C -0.398 174.648 175.328 -0.470 0.000 1.152 87 H CA -0.883 54.874 56.048 -0.485 0.000 1.202 87 H CB 1.702 30.837 29.762 -1.046 0.000 1.562 87 H HN 0.852 nan 8.280 nan 0.000 0.515 88 c N 2.164 120.595 118.600 -0.281 0.000 2.358 88 c HA 0.697 5.267 4.570 -0.001 0.000 0.354 88 c C -0.031 173.980 174.090 -0.131 0.000 1.183 88 c CA -0.725 55.284 56.329 -0.534 0.000 2.150 88 c CB 0.968 42.880 42.510 -0.997 0.000 2.361 88 c HN 0.819 nan 8.230 nan 0.000 0.535 89 Q N 1.506 121.237 119.800 -0.116 0.000 2.275 89 Q HA 0.497 4.836 4.340 -0.001 0.000 0.258 89 Q C -0.888 175.144 176.000 0.053 0.000 0.960 89 Q CA -0.005 55.858 55.803 0.099 0.000 0.801 89 Q CB 1.530 30.381 28.738 0.189 0.000 1.302 89 Q HN 0.911 nan 8.270 nan 0.000 0.433 90 Q N 2.208 122.045 119.800 0.062 0.000 2.230 90 Q HA 0.474 4.813 4.340 -0.001 0.000 0.248 90 Q C -0.966 175.117 176.000 0.138 0.000 0.915 90 Q CA -0.259 55.562 55.803 0.029 0.000 0.900 90 Q CB 0.851 29.568 28.738 -0.035 0.000 1.229 90 Q HN 0.742 nan 8.270 nan 0.000 0.439 91 Y N -1.195 119.037 120.300 -0.113 0.000 2.750 91 Y HA 0.434 4.984 4.550 -0.001 0.000 0.247 91 Y C -0.249 175.515 175.900 -0.226 0.000 1.098 91 Y CA -0.892 56.971 58.100 -0.396 0.000 1.120 91 Y CB -0.137 37.963 38.460 -0.600 0.000 1.210 91 Y HN 0.777 nan 8.280 nan 0.000 0.601 92 D N 1.215 121.492 120.400 -0.205 0.000 2.240 92 D HA 0.070 4.710 4.640 -0.001 0.000 0.206 92 D C -0.049 176.245 176.300 -0.009 0.000 0.963 92 D CA 0.889 54.767 54.000 -0.204 0.000 0.863 92 D CB 0.405 41.183 40.800 -0.037 0.000 0.973 92 D HN 0.446 nan 8.370 nan 0.000 0.501 93 N N -0.781 118.003 118.700 0.140 0.000 2.324 93 N HA 0.306 5.046 4.740 -0.001 0.000 0.285 93 N C -1.588 173.978 175.510 0.094 0.000 1.076 93 N CA -0.660 52.451 53.050 0.102 0.000 0.864 93 N CB 1.467 39.981 38.487 0.046 0.000 1.632 93 N HN -0.118 nan 8.380 nan 0.000 0.478 94 L N 3.124 124.295 121.223 -0.086 0.000 2.439 94 L HA 0.439 4.778 4.340 -0.001 0.000 0.269 94 L C -1.546 175.239 176.870 -0.142 0.000 1.179 94 L CA -1.275 53.381 54.840 -0.305 0.000 0.828 94 L CB 0.201 42.041 42.059 -0.364 0.000 1.106 94 L HN 0.449 nan 8.230 nan 0.000 0.467 95 P HA 0.051 nan 4.420 nan 0.000 0.276 95 P C -1.421 175.843 177.300 -0.061 0.000 1.252 95 P CA -0.364 62.614 63.100 -0.203 0.000 0.802 95 P CB 0.451 32.092 31.700 -0.098 0.000 1.035 96 Y N 0.388 120.716 120.300 0.048 0.000 2.627 96 Y HA 0.187 4.737 4.550 -0.001 0.000 0.347 96 Y C 1.428 177.405 175.900 0.129 0.000 1.099 96 Y CA -0.517 57.631 58.100 0.080 0.000 1.408 96 Y CB -0.962 37.551 38.460 0.089 0.000 1.247 96 Y HN 0.249 nan 8.280 nan 0.000 0.506 97 T N 0.708 115.400 114.554 0.230 0.000 2.899 97 T HA 0.733 5.083 4.350 -0.001 0.000 0.284 97 T C -0.497 174.314 174.700 0.185 0.000 1.004 97 T CA -0.585 61.587 62.100 0.120 0.000 1.043 97 T CB 1.123 69.986 68.868 -0.008 0.000 1.013 97 T HN 0.337 nan 8.240 nan 0.000 0.518 98 F N -1.712 118.269 119.950 0.052 0.000 2.643 98 F HA 0.815 5.341 4.527 -0.001 0.000 0.314 98 F C 0.085 175.913 175.800 0.046 0.000 1.096 98 F CA -1.561 56.468 58.000 0.048 0.000 0.953 98 F CB 0.808 39.871 39.000 0.105 0.000 1.345 98 F HN 0.888 nan 8.300 nan 0.000 0.468 99 G N 0.312 109.224 108.800 0.187 0.000 2.539 99 G HA2 0.311 4.270 3.960 -0.001 0.000 0.258 99 G HA3 0.311 4.270 3.960 -0.001 0.000 0.258 99 G C -0.214 174.848 174.900 0.271 0.000 1.202 99 G CA -0.676 44.486 45.100 0.103 0.000 0.851 99 G HN 0.873 nan 8.290 nan 0.000 0.556 100 Q N -0.232 119.647 119.800 0.132 0.000 2.515 100 Q HA 0.251 4.591 4.340 -0.001 0.000 0.212 100 Q C 1.221 177.285 176.000 0.106 0.000 0.970 100 Q CA 0.657 56.571 55.803 0.185 0.000 0.941 100 Q CB 0.092 28.879 28.738 0.082 0.000 0.998 100 Q HN 1.028 nan 8.270 nan 0.000 0.518 101 G N 0.004 108.746 108.800 -0.097 0.000 2.675 101 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 101 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 101 G C -0.648 174.148 174.900 -0.173 0.000 1.215 101 G CA -0.839 43.962 45.100 -0.498 0.000 0.777 101 G HN 0.013 nan 8.290 nan 0.000 0.638 102 T N 1.931 116.416 114.554 -0.115 0.000 2.770 102 T HA 0.467 4.816 4.350 -0.001 0.000 0.297 102 T C 0.478 175.202 174.700 0.040 0.000 0.997 102 T CA -0.404 61.703 62.100 0.011 0.000 0.949 102 T CB 1.191 70.109 68.868 0.083 0.000 0.941 102 T HN 0.662 nan 8.240 nan 0.000 0.457 103 K N 4.552 124.972 120.400 0.034 0.000 2.316 103 K HA 0.342 4.661 4.320 -0.001 0.000 0.289 103 K C -0.624 176.030 176.600 0.090 0.000 1.070 103 K CA -0.486 55.837 56.287 0.060 0.000 0.928 103 K CB 0.378 32.904 32.500 0.043 0.000 1.039 103 K HN 0.525 nan 8.250 nan 0.000 0.480 104 L N 6.704 128.013 121.223 0.144 0.000 2.283 104 L HA 0.249 4.589 4.340 -0.001 0.000 0.281 104 L C -0.119 176.821 176.870 0.118 0.000 1.033 104 L CA -0.259 54.665 54.840 0.140 0.000 0.848 104 L CB 0.409 42.602 42.059 0.224 0.000 1.226 104 L HN 0.801 nan 8.230 nan 0.000 0.429 105 E N 4.377 124.624 120.200 0.077 0.000 2.303 105 E HA 0.556 4.906 4.350 -0.001 0.000 0.254 105 E C -1.326 175.305 176.600 0.051 0.000 0.979 105 E CA -0.975 55.464 56.400 0.064 0.000 0.843 105 E CB 2.541 32.272 29.700 0.051 0.000 1.245 105 E HN 0.400 nan 8.360 nan 0.000 0.413 106 I N 0.491 121.087 120.570 0.043 0.000 2.689 106 I HA 0.375 4.545 4.170 -0.001 0.000 0.299 106 I C -0.303 175.829 176.117 0.025 0.000 1.059 106 I CA -0.165 61.156 61.300 0.034 0.000 1.055 106 I CB 1.838 39.860 38.000 0.037 0.000 1.243 106 I HN 0.813 nan 8.210 nan 0.000 0.425 107 K N 0.000 120.411 120.400 0.019 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 107 K CA 0.000 56.296 56.287 0.014 0.000 0.838 107 K CB 0.000 32.509 32.500 0.015 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543