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 2h64_1_B DATA FIRST_RESID 32 DATA SEQUENCE TLPFLKcYcS GHcPDDAINN TcITNGHcFA IIEEDDQGET TLASGcMKYE DATA SEQUENCE GSDFQcKDSP KAQLRRTIEc cRTNLcNQYL QPTLPPVVIG PF 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.740 174.700 0.067 0.000 1.109 32 T CA 0.000 62.106 62.100 0.009 0.000 1.349 32 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 33 L N 0.650 121.949 121.223 0.126 0.000 2.319 33 L HA 1.023 5.363 4.340 0.000 0.000 0.267 33 L C -2.812 174.167 176.870 0.181 0.000 1.011 33 L CA -2.621 52.293 54.840 0.124 0.000 0.818 33 L CB 0.705 42.821 42.059 0.095 0.000 1.316 33 L HN -0.015 nan 8.230 nan 0.000 0.432 34 P HA 0.263 nan 4.420 nan 0.000 0.263 34 P C -0.257 177.072 177.300 0.049 0.000 1.247 34 P CA 0.503 63.602 63.100 -0.002 0.000 0.876 34 P CB -0.411 31.288 31.700 -0.002 0.000 0.928 35 F N 2.452 122.396 119.950 -0.011 0.000 2.778 35 F HA 0.365 4.892 4.527 0.000 0.000 0.314 35 F C -0.028 175.766 175.800 -0.009 0.000 1.073 35 F CA -0.492 57.499 58.000 -0.014 0.000 1.218 35 F CB -0.226 38.757 39.000 -0.027 0.000 1.037 35 F HN -0.015 nan 8.300 nan 0.000 0.594 36 L N 2.907 123.676 121.223 -0.757 0.000 2.326 36 L HA 0.449 4.789 4.340 0.000 0.000 0.278 36 L C -0.192 176.566 176.870 -0.187 0.000 1.092 36 L CA -0.503 54.085 54.840 -0.420 0.000 0.810 36 L CB 1.048 42.738 42.059 -0.616 0.000 1.153 36 L HN 0.214 nan 8.230 nan 0.000 0.439 37 K N 4.154 124.512 120.400 -0.070 0.000 2.221 37 K HA 0.675 4.995 4.320 0.000 0.000 0.258 37 K C -1.598 174.995 176.600 -0.011 0.000 0.944 37 K CA -0.560 55.709 56.287 -0.030 0.000 0.823 37 K CB 1.069 33.573 32.500 0.006 0.000 1.113 37 K HN 0.782 nan 8.250 nan 0.000 0.431 38 c N 2.048 120.643 118.600 -0.010 0.000 3.080 38 c HA 0.385 4.955 4.570 0.000 0.000 0.307 38 c C -1.107 173.005 174.090 0.035 0.000 1.311 38 c CA -1.181 55.153 56.329 0.010 0.000 1.533 38 c CB 0.901 43.389 42.510 -0.037 0.000 1.970 38 c HN 0.909 nan 8.230 nan 0.000 0.467 39 Y N 1.294 121.546 120.300 -0.080 0.000 2.320 39 Y HA 0.609 5.159 4.550 -0.000 0.000 0.324 39 Y C 0.242 176.065 175.900 -0.129 0.000 1.190 39 Y CA -0.367 57.681 58.100 -0.085 0.000 1.215 39 Y CB 0.743 39.155 38.460 -0.079 0.000 1.221 39 Y HN 0.987 nan 8.280 nan 0.000 0.486 40 c N 2.845 120.965 118.600 -0.800 0.000 2.712 40 c HA 0.874 5.444 4.570 0.000 0.000 0.308 40 c C -0.629 172.985 174.090 -0.793 0.000 1.201 40 c CA -0.902 55.044 56.329 -0.639 0.000 1.554 40 c CB 0.997 43.316 42.510 -0.317 0.000 2.117 40 c HN 0.899 nan 8.230 nan 0.000 0.480 41 S N 0.652 116.076 115.700 -0.459 0.000 2.653 41 S HA 0.578 5.048 4.470 0.000 0.000 0.268 41 S C 0.483 174.994 174.600 -0.149 0.000 1.153 41 S CA 0.989 59.012 58.200 -0.296 0.000 1.036 41 S CB 0.383 63.450 63.200 -0.222 0.000 1.103 41 S HN 2.954 nan 8.310 nan 0.000 0.466 42 G N 3.925 112.629 108.800 -0.161 0.000 2.234 42 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 42 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 42 G C 0.337 174.994 174.900 -0.404 0.000 0.987 42 G CA 0.589 45.547 45.100 -0.237 0.000 0.625 42 G HN 0.785 nan 8.290 nan 0.000 0.532 43 H N -0.817 118.231 119.070 -0.038 0.000 2.885 43 H HA 0.273 4.829 4.556 0.000 0.000 0.254 43 H C 0.821 176.133 175.328 -0.027 0.000 1.185 43 H CA -0.041 56.019 56.048 0.021 0.000 1.029 43 H CB -0.053 29.801 29.762 0.152 0.000 1.743 43 H HN 0.391 nan 8.280 nan 0.000 0.632 44 c N 4.931 123.524 118.600 -0.012 0.000 2.653 44 c HA 0.128 4.698 4.570 0.000 0.000 0.421 44 c C -0.863 173.221 174.090 -0.009 0.000 1.334 44 c CA -0.700 55.603 56.329 -0.044 0.000 1.885 44 c CB 0.802 43.256 42.510 -0.092 0.000 2.645 44 c HN 0.406 nan 8.230 nan 0.000 0.601 45 P HA 0.152 nan 4.420 nan 0.000 0.286 45 P C 0.310 177.605 177.300 -0.008 0.000 1.293 45 P CA 0.000 63.103 63.100 0.006 0.000 0.770 45 P CB 0.709 32.413 31.700 0.006 0.000 1.206 46 D N -0.418 119.980 120.400 -0.003 0.000 2.162 46 D HA -0.107 4.533 4.640 0.000 0.000 0.203 46 D C 0.809 177.104 176.300 -0.009 0.000 0.967 46 D CA 1.237 55.233 54.000 -0.007 0.000 0.840 46 D CB -0.255 40.543 40.800 -0.003 0.000 0.972 46 D HN 0.508 nan 8.370 nan 0.000 0.482 47 D N 0.602 120.998 120.400 -0.007 0.000 2.400 47 D HA 0.120 4.760 4.640 0.000 0.000 0.243 47 D C 0.158 176.452 176.300 -0.011 0.000 1.184 47 D CA -0.201 53.795 54.000 -0.007 0.000 0.853 47 D CB -0.600 40.199 40.800 -0.003 0.000 0.944 47 D HN -0.081 nan 8.370 nan 0.000 0.501 48 A N 0.728 123.537 122.820 -0.019 0.000 2.488 48 A HA 0.394 4.714 4.320 0.000 0.000 0.249 48 A C 0.297 177.867 177.584 -0.022 0.000 1.083 48 A CA -0.379 51.640 52.037 -0.029 0.000 0.768 48 A CB -0.000 18.971 19.000 -0.048 0.000 1.017 48 A HN 0.382 nan 8.150 nan 0.000 0.496 49 I N 2.696 123.256 120.570 -0.016 0.000 2.307 49 I HA 0.174 4.344 4.170 0.000 0.000 0.289 49 I C 0.510 176.626 176.117 -0.002 0.000 1.021 49 I CA -0.393 60.903 61.300 -0.007 0.000 1.224 49 I CB 0.689 38.690 38.000 0.000 0.000 1.376 49 I HN 0.885 nan 8.210 nan 0.000 0.470 50 N N 5.734 124.434 118.700 0.000 0.000 2.714 50 N HA -0.261 4.479 4.740 0.000 0.000 0.253 50 N C -0.247 175.275 175.510 0.020 0.000 1.024 50 N CA 0.559 53.618 53.050 0.014 0.000 0.726 50 N CB -0.841 37.661 38.487 0.026 0.000 0.908 50 N HN 0.788 nan 8.380 nan 0.000 0.542 51 N N -1.183 117.502 118.700 -0.025 0.000 2.725 51 N HA -0.188 4.552 4.740 0.000 0.000 0.251 51 N C -1.155 174.292 175.510 -0.104 0.000 1.031 51 N CA 1.707 54.696 53.050 -0.102 0.000 0.720 51 N CB -1.224 37.213 38.487 -0.083 0.000 0.930 51 N HN 0.537 nan 8.380 nan 0.000 0.543 52 T N 0.073 114.590 114.554 -0.060 0.000 2.916 52 T HA 0.581 4.931 4.350 0.000 0.000 0.298 52 T C 0.225 174.897 174.700 -0.047 0.000 1.031 52 T CA -0.553 61.527 62.100 -0.033 0.000 0.993 52 T CB 2.167 71.045 68.868 0.017 0.000 1.045 52 T HN 0.406 nan 8.240 nan 0.000 0.454 53 c N 2.001 120.570 118.600 -0.053 0.000 2.779 53 c HA 0.904 5.474 4.570 0.000 0.000 0.314 53 c C -0.535 173.532 174.090 -0.038 0.000 1.231 53 c CA -1.172 55.131 56.329 -0.044 0.000 1.652 53 c CB -0.093 42.387 42.510 -0.051 0.000 2.198 53 c HN 0.896 nan 8.230 nan 0.000 0.483 54 I N 1.348 121.897 120.570 -0.035 0.000 2.562 54 I HA 0.748 4.918 4.170 0.000 0.000 0.301 54 I C 0.359 176.437 176.117 -0.066 0.000 1.003 54 I CA 0.127 61.395 61.300 -0.053 0.000 1.127 54 I CB 2.112 40.090 38.000 -0.037 0.000 1.304 54 I HN 0.965 nan 8.210 nan 0.000 0.446 55 T N 1.773 116.250 114.554 -0.129 0.000 2.739 55 T HA 0.209 4.559 4.350 0.000 0.000 0.303 55 T C -0.279 174.250 174.700 -0.285 0.000 1.389 55 T CA -0.637 61.385 62.100 -0.131 0.000 1.001 55 T CB 1.360 70.188 68.868 -0.067 0.000 1.436 55 T HN 0.772 nan 8.240 nan 0.000 0.500 56 N N 0.154 118.742 118.700 -0.187 0.000 2.205 56 N HA 0.253 4.993 4.740 0.000 0.000 0.201 56 N C 1.033 176.462 175.510 -0.135 0.000 1.128 56 N CA 0.622 53.533 53.050 -0.231 0.000 0.867 56 N CB 0.280 38.767 38.487 -0.001 0.000 0.996 56 N HN 0.589 nan 8.380 nan 0.000 0.503 57 G N -0.325 108.454 108.800 -0.036 0.000 2.766 57 G HA2 0.257 4.217 3.960 0.000 0.000 0.206 57 G HA3 0.257 4.217 3.960 0.000 0.000 0.206 57 G C -0.255 174.632 174.900 -0.022 0.000 2.072 57 G CA -0.164 45.036 45.100 0.165 0.000 0.798 57 G HN 0.342 nan 8.290 nan 0.000 0.703 58 H N -1.952 117.158 119.070 0.066 0.000 2.985 58 H HA 0.395 4.951 4.556 -0.000 0.000 0.360 58 H C -1.056 174.328 175.328 0.093 0.000 1.221 58 H CA -0.911 55.183 56.048 0.077 0.000 1.121 58 H CB 1.766 31.586 29.762 0.098 0.000 1.854 58 H HN 0.381 nan 8.280 nan 0.000 0.551 59 c N 1.864 120.590 118.600 0.210 0.000 2.351 59 c HA 0.591 5.161 4.570 0.000 0.000 0.359 59 c C -0.178 174.040 174.090 0.214 0.000 1.193 59 c CA -0.534 55.867 56.329 0.121 0.000 2.270 59 c CB -0.547 41.997 42.510 0.057 0.000 2.369 59 c HN 0.647 nan 8.230 nan 0.000 0.553 60 F N -0.346 119.634 119.950 0.050 0.000 2.662 60 F HA 0.850 5.377 4.527 -0.000 0.000 0.312 60 F C -0.621 175.205 175.800 0.043 0.000 1.113 60 F CA -1.104 56.914 58.000 0.030 0.000 0.951 60 F CB 0.938 39.925 39.000 -0.021 0.000 1.344 60 F HN 0.745 nan 8.300 nan 0.000 0.462 61 A N 2.546 125.519 122.820 0.255 0.000 2.486 61 A HA 0.839 5.159 4.320 0.000 0.000 0.300 61 A C -1.938 175.809 177.584 0.273 0.000 1.048 61 A CA -0.736 51.403 52.037 0.169 0.000 0.696 61 A CB 1.575 20.638 19.000 0.105 0.000 1.278 61 A HN 1.279 nan 8.150 nan 0.000 0.405 62 I N 2.204 122.926 120.570 0.253 0.000 2.656 62 I HA 0.650 4.820 4.170 0.000 0.000 0.292 62 I C -1.740 174.462 176.117 0.142 0.000 1.144 62 I CA -0.964 60.452 61.300 0.195 0.000 1.038 62 I CB 1.508 39.634 38.000 0.209 0.000 1.244 62 I HN 0.758 nan 8.210 nan 0.000 0.420 63 I N 7.035 127.663 120.570 0.097 0.000 2.404 63 I HA 0.522 4.692 4.170 0.000 0.000 0.293 63 I C -1.096 175.058 176.117 0.062 0.000 0.992 63 I CA -0.058 61.286 61.300 0.075 0.000 1.149 63 I CB 1.315 39.349 38.000 0.057 0.000 1.315 63 I HN 0.738 nan 8.210 nan 0.000 0.446 64 E N 6.171 126.405 120.200 0.058 0.000 2.366 64 E HA 0.266 4.617 4.350 0.000 0.000 0.278 64 E C -1.713 174.908 176.600 0.034 0.000 0.923 64 E CA -0.729 55.698 56.400 0.045 0.000 0.761 64 E CB 1.891 31.624 29.700 0.055 0.000 1.231 64 E HN 0.654 nan 8.360 nan 0.000 0.443 65 E N 3.288 123.503 120.200 0.026 0.000 2.113 65 E HA 0.161 4.511 4.350 0.000 0.000 0.273 65 E C -0.916 175.694 176.600 0.016 0.000 0.924 65 E CA -0.718 55.693 56.400 0.019 0.000 0.764 65 E CB 0.747 30.456 29.700 0.016 0.000 1.104 65 E HN 0.509 nan 8.360 nan 0.000 0.406 66 D N 2.886 123.295 120.400 0.014 0.000 2.414 66 D HA -0.036 4.604 4.640 0.000 0.000 0.251 66 D C 0.549 176.853 176.300 0.008 0.000 1.252 66 D CA -0.215 53.791 54.000 0.011 0.000 0.999 66 D CB 0.571 41.377 40.800 0.010 0.000 1.093 66 D HN 0.307 nan 8.370 nan 0.000 0.515 67 D N -0.834 119.570 120.400 0.005 0.000 2.271 67 D HA -0.178 4.462 4.640 0.000 0.000 0.207 67 D C 0.747 177.049 176.300 0.003 0.000 0.983 67 D CA 1.159 55.161 54.000 0.003 0.000 0.878 67 D CB -0.026 40.775 40.800 0.002 0.000 0.920 67 D HN 0.538 nan 8.370 nan 0.000 0.479 68 Q N -0.596 119.206 119.800 0.004 0.000 2.225 68 Q HA 0.342 4.682 4.340 0.000 0.000 0.259 68 Q C 0.718 176.720 176.000 0.004 0.000 0.872 68 Q CA -0.088 55.717 55.803 0.003 0.000 1.042 68 Q CB 1.066 29.805 28.738 0.002 0.000 1.142 68 Q HN 0.222 nan 8.270 nan 0.000 0.463 69 G N 0.978 109.781 108.800 0.005 0.000 2.166 69 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 69 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 69 G C -0.047 174.858 174.900 0.008 0.000 0.986 69 G CA 0.133 45.237 45.100 0.006 0.000 0.683 69 G HN 0.270 nan 8.290 nan 0.000 0.527 70 E N 0.730 120.935 120.200 0.008 0.000 2.249 70 E HA 0.529 4.879 4.350 0.000 0.000 0.280 70 E C 0.100 176.708 176.600 0.013 0.000 1.016 70 E CA -0.050 56.355 56.400 0.009 0.000 0.830 70 E CB 1.299 31.003 29.700 0.007 0.000 1.081 70 E HN 0.156 nan 8.360 nan 0.000 0.395 71 T N 2.232 116.795 114.554 0.015 0.000 2.824 71 T HA 0.546 4.896 4.350 0.000 0.000 0.280 71 T C -0.077 174.636 174.700 0.023 0.000 0.995 71 T CA -0.653 61.459 62.100 0.020 0.000 1.009 71 T CB 1.083 69.963 68.868 0.020 0.000 0.955 71 T HN 0.518 nan 8.240 nan 0.000 0.452 72 T N 0.639 115.211 114.554 0.031 0.000 2.903 72 T HA 0.731 5.081 4.350 0.000 0.000 0.299 72 T C -1.175 173.556 174.700 0.052 0.000 1.093 72 T CA -0.962 61.159 62.100 0.034 0.000 1.002 72 T CB 1.558 70.443 68.868 0.028 0.000 1.127 72 T HN 0.360 nan 8.240 nan 0.000 0.488 73 L N 1.676 122.931 121.223 0.054 0.000 2.333 73 L HA 0.910 5.250 4.340 0.000 0.000 0.280 73 L C -0.472 176.451 176.870 0.087 0.000 1.004 73 L CA -0.429 54.456 54.840 0.074 0.000 0.820 73 L CB 0.904 43.000 42.059 0.060 0.000 1.247 73 L HN 1.221 nan 8.230 nan 0.000 0.416 74 A N 3.021 125.924 122.820 0.137 0.000 2.532 74 A HA 0.995 5.315 4.320 0.000 0.000 0.290 74 A C -1.033 176.642 177.584 0.152 0.000 1.143 74 A CA 0.088 52.224 52.037 0.164 0.000 0.728 74 A CB 1.762 20.927 19.000 0.274 0.000 1.317 74 A HN 1.039 nan 8.150 nan 0.000 0.414 75 S N -1.416 114.294 115.700 0.016 0.000 2.611 75 S HA 0.937 5.407 4.470 0.000 0.000 0.268 75 S C -0.203 173.974 174.600 -0.704 0.000 1.156 75 S CA 0.009 57.958 58.200 -0.417 0.000 0.817 75 S CB 1.017 64.102 63.200 -0.192 0.000 1.122 75 S HN 2.649 nan 8.310 nan 0.000 0.466 76 G N -0.705 107.310 108.800 -1.307 0.000 2.356 76 G HA2 0.457 4.417 3.960 0.000 0.000 0.281 76 G HA3 0.457 4.417 3.960 0.000 0.000 0.281 76 G C -1.499 173.061 174.900 -0.566 0.000 1.246 76 G CA -0.029 44.620 45.100 -0.750 0.000 0.889 76 G HN 1.144 nan 8.290 nan 0.000 0.486 77 c N 0.364 118.920 118.600 -0.075 0.000 2.391 77 c HA 0.885 5.455 4.570 0.000 0.000 0.339 77 c C 0.278 174.555 174.090 0.312 0.000 1.205 77 c CA -0.258 56.134 56.329 0.104 0.000 1.937 77 c CB 0.759 43.290 42.510 0.035 0.000 2.341 77 c HN 0.779 nan 8.230 nan 0.000 0.516 78 M N 2.954 122.715 119.600 0.268 0.000 2.263 78 M HA 0.366 4.846 4.480 0.000 0.000 0.295 78 M C -0.499 175.883 176.300 0.136 0.000 1.028 78 M CA -0.348 55.059 55.300 0.179 0.000 0.921 78 M CB 1.100 33.786 32.600 0.143 0.000 1.601 78 M HN 0.768 nan 8.290 nan 0.000 0.440 79 K N 2.166 122.620 120.400 0.091 0.000 2.380 79 K HA -0.034 4.286 4.320 0.000 0.000 0.267 79 K C 0.298 176.984 176.600 0.144 0.000 0.990 79 K CA 0.189 56.539 56.287 0.104 0.000 0.946 79 K CB 0.627 33.171 32.500 0.074 0.000 0.937 79 K HN 0.690 nan 8.250 nan 0.000 0.491 80 Y N 2.074 122.419 120.300 0.074 0.000 2.128 80 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 80 Y C 0.490 176.428 175.900 0.062 0.000 1.154 80 Y CA 1.681 59.843 58.100 0.104 0.000 1.149 80 Y CB -0.115 38.395 38.460 0.083 0.000 0.976 80 Y HN 0.700 nan 8.280 nan 0.000 0.505 81 E N -0.079 120.125 120.200 0.008 0.000 2.415 81 E HA 0.230 4.580 4.350 0.000 0.000 0.260 81 E C 0.970 177.507 176.600 -0.105 0.000 1.016 81 E CA 0.860 57.213 56.400 -0.078 0.000 0.924 81 E CB -0.286 29.439 29.700 0.043 0.000 0.961 81 E HN 0.656 nan 8.360 nan 0.000 0.459 82 G N 3.131 111.824 108.800 -0.178 0.000 2.176 82 G HA2 -0.384 3.576 3.960 0.000 0.000 0.253 82 G HA3 -0.384 3.576 3.960 0.000 0.000 0.253 82 G C 0.981 175.774 174.900 -0.179 0.000 0.979 82 G CA 0.773 45.832 45.100 -0.068 0.000 0.641 82 G HN 0.770 nan 8.290 nan 0.000 0.530 83 S N 1.102 116.619 115.700 -0.304 0.000 2.399 83 S HA -0.114 4.356 4.470 0.000 0.000 0.231 83 S C 1.931 176.294 174.600 -0.396 0.000 1.022 83 S CA 1.933 59.934 58.200 -0.331 0.000 0.983 83 S CB -0.363 62.630 63.200 -0.344 0.000 0.803 83 S HN 0.689 nan 8.310 nan 0.000 0.480 84 D N 1.488 121.605 120.400 -0.473 0.000 2.144 84 D HA -0.117 4.523 4.640 0.000 0.000 0.199 84 D C 1.448 177.561 176.300 -0.311 0.000 0.984 84 D CA 0.877 54.624 54.000 -0.421 0.000 0.834 84 D CB -0.899 39.612 40.800 -0.481 0.000 0.955 84 D HN 0.464 nan 8.370 nan 0.000 0.465 85 F N 1.159 121.020 119.950 -0.149 0.000 2.113 85 F HA -0.026 4.501 4.527 0.000 0.000 0.297 85 F C 2.692 178.412 175.800 -0.133 0.000 1.103 85 F CA 0.949 58.877 58.000 -0.119 0.000 1.248 85 F CB -0.870 38.067 39.000 -0.105 0.000 0.999 85 F HN -0.019 nan 8.300 nan 0.000 0.475 86 Q N -0.924 118.885 119.800 0.014 0.000 2.079 86 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 86 Q C 2.414 178.338 176.000 -0.127 0.000 0.974 86 Q CA 1.786 57.537 55.803 -0.087 0.000 0.840 86 Q CB -0.764 27.875 28.738 -0.166 0.000 0.898 86 Q HN 0.407 nan 8.270 nan 0.000 0.430 87 c N 1.017 119.521 118.600 -0.161 0.000 2.435 87 c HA -0.032 4.538 4.570 0.000 0.000 0.279 87 c C 2.446 176.487 174.090 -0.082 0.000 1.321 87 c CA 0.280 56.524 56.329 -0.142 0.000 1.752 87 c CB -0.507 41.879 42.510 -0.207 0.000 1.959 87 c HN 0.368 nan 8.230 nan 0.000 0.500 88 K N 0.296 120.658 120.400 -0.064 0.000 2.062 88 K HA 0.007 4.327 4.320 0.000 0.000 0.205 88 K C 0.657 177.248 176.600 -0.015 0.000 1.051 88 K CA 1.038 57.309 56.287 -0.026 0.000 0.941 88 K CB -0.397 32.103 32.500 -0.000 0.000 0.719 88 K HN 0.544 nan 8.250 nan 0.000 0.440 89 D N -0.603 119.788 120.400 -0.016 0.000 4.556 89 D HA -0.195 4.445 4.640 0.000 0.000 0.303 89 D C -0.824 175.471 176.300 -0.009 0.000 2.368 89 D CA 1.012 54.999 54.000 -0.021 0.000 1.145 89 D CB -0.528 40.254 40.800 -0.030 0.000 1.097 89 D HN 0.113 nan 8.370 nan 0.000 1.280 90 S N -0.672 115.019 115.700 -0.015 0.000 2.557 90 S HA 0.699 5.169 4.470 0.000 0.000 0.291 90 S C -2.061 172.533 174.600 -0.010 0.000 1.116 90 S CA -0.651 57.541 58.200 -0.012 0.000 0.992 90 S CB 1.919 65.107 63.200 -0.020 0.000 1.028 90 S HN 0.297 nan 8.310 nan 0.000 0.484 91 P HA 0.044 nan 4.420 nan 0.000 0.220 91 P C 0.525 177.822 177.300 -0.006 0.000 1.148 91 P CA 0.902 64.000 63.100 -0.004 0.000 0.803 91 P CB 0.153 31.851 31.700 -0.002 0.000 0.782 92 K N -0.383 120.011 120.400 -0.009 0.000 2.525 92 K HA 0.212 4.532 4.320 0.000 0.000 0.192 92 K C 0.716 177.309 176.600 -0.012 0.000 1.029 92 K CA -0.226 56.055 56.287 -0.010 0.000 1.029 92 K CB -0.193 32.299 32.500 -0.013 0.000 0.814 92 K HN 0.092 nan 8.250 nan 0.000 0.503 93 A N 1.496 124.308 122.820 -0.013 0.000 2.565 93 A HA -0.105 4.215 4.320 0.000 0.000 0.237 93 A C 0.978 178.557 177.584 -0.010 0.000 1.053 93 A CA 0.198 52.227 52.037 -0.014 0.000 0.755 93 A CB 0.263 19.255 19.000 -0.014 0.000 0.980 93 A HN 0.348 nan 8.150 nan 0.000 0.506 94 Q N 0.246 120.040 119.800 -0.010 0.000 2.224 94 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 94 Q C -0.378 175.620 176.000 -0.003 0.000 0.970 94 Q CA 0.653 56.452 55.803 -0.007 0.000 0.865 94 Q CB -0.138 28.596 28.738 -0.008 0.000 0.922 94 Q HN 0.636 nan 8.270 nan 0.000 0.445 95 L N 0.400 121.622 121.223 -0.002 0.000 2.334 95 L HA 0.251 4.591 4.340 0.000 0.000 0.275 95 L C 0.020 176.893 176.870 0.004 0.000 1.036 95 L CA -0.145 54.697 54.840 0.002 0.000 0.807 95 L CB 1.375 43.437 42.059 0.005 0.000 1.231 95 L HN -0.084 nan 8.230 nan 0.000 0.438 96 R N 3.249 123.754 120.500 0.007 0.000 2.316 96 R HA 0.498 4.838 4.340 0.000 0.000 0.314 96 R C -0.464 175.845 176.300 0.014 0.000 1.069 96 R CA -0.209 55.897 56.100 0.009 0.000 0.959 96 R CB 0.463 30.770 30.300 0.010 0.000 0.987 96 R HN 0.681 nan 8.270 nan 0.000 0.446 97 R N -0.120 120.388 120.500 0.014 0.000 2.712 97 R HA 0.419 4.759 4.340 0.000 0.000 0.272 97 R C -1.610 174.701 176.300 0.018 0.000 1.032 97 R CA -0.929 55.182 56.100 0.020 0.000 0.874 97 R CB 1.465 31.776 30.300 0.018 0.000 1.256 97 R HN 0.309 nan 8.270 nan 0.000 0.468 98 T N 2.020 116.591 114.554 0.028 0.000 3.011 98 T HA 0.463 4.813 4.350 0.000 0.000 0.303 98 T C -1.110 173.615 174.700 0.042 0.000 0.997 98 T CA -0.617 61.500 62.100 0.028 0.000 1.007 98 T CB 1.029 69.916 68.868 0.032 0.000 1.017 98 T HN 0.557 nan 8.240 nan 0.000 0.443 99 I N 2.469 123.057 120.570 0.029 0.000 2.530 99 I HA 0.619 4.789 4.170 0.000 0.000 0.297 99 I C -0.931 175.216 176.117 0.050 0.000 1.011 99 I CA -0.573 60.754 61.300 0.045 0.000 1.107 99 I CB 1.428 39.413 38.000 -0.025 0.000 1.285 99 I HN 0.594 nan 8.210 nan 0.000 0.436 100 E N 5.975 126.232 120.200 0.094 0.000 2.314 100 E HA 0.441 4.791 4.350 0.000 0.000 0.272 100 E C -1.620 175.054 176.600 0.124 0.000 0.884 100 E CA -0.764 55.687 56.400 0.084 0.000 0.753 100 E CB 2.259 32.006 29.700 0.079 0.000 1.213 100 E HN 0.521 nan 8.360 nan 0.000 0.432 101 c N 1.312 119.972 118.600 0.100 0.000 2.595 101 c HA 0.813 5.383 4.570 0.000 0.000 0.338 101 c C -0.163 174.023 174.090 0.159 0.000 1.219 101 c CA -0.588 55.827 56.329 0.143 0.000 1.811 101 c CB 0.329 42.877 42.510 0.064 0.000 2.313 101 c HN 0.962 nan 8.230 nan 0.000 0.499 102 c N 0.613 119.336 118.600 0.204 0.000 3.239 102 c HA 0.735 5.305 4.570 0.000 0.000 0.329 102 c C -0.332 173.859 174.090 0.168 0.000 1.252 102 c CA -0.766 55.665 56.329 0.169 0.000 1.323 102 c CB 1.266 43.846 42.510 0.116 0.000 1.663 102 c HN 1.039 nan 8.230 nan 0.000 0.487 103 R N 0.922 121.491 120.500 0.115 0.000 2.748 103 R HA 0.414 4.754 4.340 0.000 0.000 0.395 103 R C 0.062 176.401 176.300 0.065 0.000 1.128 103 R CA 0.375 56.502 56.100 0.045 0.000 1.042 103 R CB 0.327 30.607 30.300 -0.032 0.000 1.392 103 R HN 1.012 nan 8.270 nan 0.000 0.582 104 T N -3.112 111.483 114.554 0.068 0.000 2.893 104 T HA 0.330 4.680 4.350 0.000 0.000 0.291 104 T C -0.174 174.562 174.700 0.061 0.000 1.028 104 T CA -0.869 61.274 62.100 0.072 0.000 0.995 104 T CB 1.556 70.460 68.868 0.060 0.000 1.051 104 T HN 0.153 nan 8.240 nan 0.000 0.470 105 N N 1.920 120.658 118.700 0.064 0.000 2.217 105 N HA 0.053 4.793 4.740 0.000 0.000 0.268 105 N C 0.535 176.077 175.510 0.053 0.000 1.290 105 N CA -0.006 53.075 53.050 0.052 0.000 0.831 105 N CB -0.231 38.289 38.487 0.055 0.000 1.057 105 N HN 0.680 nan 8.380 nan 0.000 0.481 106 L N 0.829 122.085 121.223 0.055 0.000 4.111 106 L HA -0.370 3.970 4.340 0.000 0.000 0.428 106 L C 1.733 178.651 176.870 0.080 0.000 1.149 106 L CA 0.039 54.922 54.840 0.072 0.000 0.981 106 L CB -2.410 39.692 42.059 0.072 0.000 1.914 106 L HN 0.828 nan 8.230 nan 0.000 1.016 107 c N -1.361 117.282 118.600 0.073 0.000 2.422 107 c HA -0.030 4.540 4.570 0.000 0.000 0.286 107 c C 2.160 176.305 174.090 0.091 0.000 1.412 107 c CA 0.714 57.090 56.329 0.079 0.000 1.786 107 c CB -1.078 41.475 42.510 0.073 0.000 1.835 107 c HN 0.853 nan 8.230 nan 0.000 0.533 108 N N 0.723 119.475 118.700 0.085 0.000 2.280 108 N HA -0.022 4.718 4.740 0.000 0.000 0.192 108 N C 1.370 176.913 175.510 0.055 0.000 1.109 108 N CA 0.271 53.370 53.050 0.081 0.000 0.855 108 N CB -0.803 37.718 38.487 0.057 0.000 0.974 108 N HN 0.696 nan 8.380 nan 0.000 0.482 109 Q N -0.512 119.293 119.800 0.007 0.000 2.181 109 Q HA -0.087 4.253 4.340 0.000 0.000 0.205 109 Q C 0.373 176.149 176.000 -0.373 0.000 0.980 109 Q CA 1.424 57.055 55.803 -0.287 0.000 0.862 109 Q CB -0.167 28.434 28.738 -0.228 0.000 0.905 109 Q HN 0.521 nan 8.270 nan 0.000 0.429 110 Y N -1.052 119.189 120.300 -0.099 0.000 2.531 110 Y HA 0.192 4.742 4.550 0.000 0.000 0.249 110 Y C -0.105 175.780 175.900 -0.026 0.000 1.168 110 Y CA -0.688 57.371 58.100 -0.068 0.000 1.226 110 Y CB 0.708 39.136 38.460 -0.054 0.000 1.177 110 Y HN 0.032 nan 8.280 nan 0.000 0.527 111 L N 2.196 123.481 121.223 0.103 0.000 2.456 111 L HA 0.186 4.526 4.340 0.000 0.000 0.277 111 L C -0.404 176.506 176.870 0.066 0.000 1.124 111 L CA 0.561 55.453 54.840 0.087 0.000 0.880 111 L CB 0.244 42.355 42.059 0.086 0.000 1.192 111 L HN 0.184 nan 8.230 nan 0.000 0.463 112 Q N 6.445 126.284 119.800 0.065 0.000 2.616 112 Q HA 0.394 4.734 4.340 0.000 0.000 0.250 112 Q C -2.230 173.803 176.000 0.054 0.000 0.991 112 Q CA -1.699 54.136 55.803 0.054 0.000 0.707 112 Q CB 1.153 29.916 28.738 0.041 0.000 1.247 112 Q HN 0.532 nan 8.270 nan 0.000 0.491 113 P HA 0.047 nan 4.420 nan 0.000 0.272 113 P C -0.400 176.927 177.300 0.045 0.000 1.240 113 P CA -0.115 63.018 63.100 0.054 0.000 0.791 113 P CB 0.691 32.428 31.700 0.063 0.000 0.978 114 T N -1.299 113.278 114.554 0.037 0.000 2.888 114 T HA 0.570 4.920 4.350 0.000 0.000 0.284 114 T C 0.124 174.841 174.700 0.029 0.000 1.017 114 T CA -0.973 61.146 62.100 0.031 0.000 1.022 114 T CB 0.457 69.340 68.868 0.026 0.000 1.013 114 T HN 0.115 nan 8.240 nan 0.000 0.465 115 L N 2.983 124.221 121.223 0.026 0.000 2.473 115 L HA 0.338 4.678 4.340 0.000 0.000 0.268 115 L C -1.542 175.339 176.870 0.018 0.000 1.215 115 L CA -1.815 53.039 54.840 0.023 0.000 0.823 115 L CB 0.138 42.209 42.059 0.021 0.000 1.099 115 L HN 0.566 nan 8.230 nan 0.000 0.483 116 P HA 0.224 nan 4.420 nan 0.000 0.275 116 P C -2.593 174.714 177.300 0.011 0.000 1.227 116 P CA -1.356 61.752 63.100 0.013 0.000 0.781 116 P CB 0.097 31.803 31.700 0.010 0.000 0.906 117 P HA 0.070 nan 4.420 nan 0.000 0.269 117 P C -0.480 176.824 177.300 0.007 0.000 1.209 117 P CA -0.015 63.091 63.100 0.009 0.000 0.776 117 P CB 0.306 32.011 31.700 0.008 0.000 0.876 118 V N 3.924 123.842 119.914 0.007 0.000 2.432 118 V HA 0.076 4.196 4.120 0.000 0.000 0.271 118 V C 0.371 176.467 176.094 0.005 0.000 1.046 118 V CA -0.447 61.856 62.300 0.006 0.000 0.945 118 V CB 1.257 33.083 31.823 0.005 0.000 0.992 118 V HN 0.245 nan 8.190 nan 0.000 0.471 119 V N 6.861 126.778 119.914 0.004 0.000 2.455 119 V HA 0.272 4.392 4.120 0.000 0.000 0.273 119 V C 0.227 176.323 176.094 0.003 0.000 1.045 119 V CA -0.213 62.089 62.300 0.003 0.000 0.976 119 V CB 0.885 32.709 31.823 0.003 0.000 0.993 119 V HN 0.535 nan 8.190 nan 0.000 0.475 120 I N 4.150 124.721 120.570 0.003 0.000 2.437 120 I HA 0.809 4.979 4.170 0.000 0.000 0.298 120 I C 0.708 176.826 176.117 0.002 0.000 0.984 120 I CA 0.131 61.432 61.300 0.002 0.000 1.214 120 I CB 0.645 38.647 38.000 0.003 0.000 1.365 120 I HN 0.860 nan 8.210 nan 0.000 0.469 121 G N 6.671 115.472 108.800 0.002 0.000 2.712 121 G HA2 -0.063 3.897 3.960 0.000 0.000 0.683 121 G HA3 -0.063 3.897 3.960 0.000 0.000 0.683 121 G C -2.713 172.188 174.900 0.001 0.000 1.320 121 G CA -1.222 43.879 45.100 0.001 0.000 0.847 121 G HN 0.520 nan 8.290 nan 0.000 0.553 122 P HA 0.518 nan 4.420 nan 0.000 0.263 122 P C 0.527 177.828 177.300 0.001 0.000 1.195 122 P CA 1.101 64.201 63.100 0.001 0.000 0.762 122 P CB -0.251 31.450 31.700 0.001 0.000 0.799 123 F N 0.000 119.951 119.950 0.001 0.000 2.286 123 F HA 0.000 4.527 4.527 0.000 0.000 0.279 123 F CA 0.000 58.001 58.000 0.001 0.000 1.383 123 F CB 0.000 39.001 39.000 0.001 0.000 1.145 123 F HN 0.000 nan 8.300 nan 0.000 0.574