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 1x31_1_D DATA FIRST_RESID 1 DATA SEQUENCE MMLIECPNCG PRNENEFKYG GEAHVAYPED PNALSDKEWS RYLFYRGNKK DATA SEQUENCE GIFAERWVHS GGCRKWFNAL RDTVSYEFKA VYRAGEARPQ L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 M N 3.247 122.891 119.600 0.074 0.000 2.248 2 M HA 0.305 4.785 4.480 0.000 0.000 0.337 2 M C -0.716 175.584 176.300 0.001 0.000 1.121 2 M CA -0.163 55.184 55.300 0.080 0.000 1.155 2 M CB 0.461 33.135 32.600 0.123 0.000 1.514 2 M HN 0.666 nan 8.290 nan 0.000 0.452 3 L N 4.325 125.527 121.223 -0.036 0.000 2.287 3 L HA 0.539 4.879 4.340 0.000 0.000 0.287 3 L C -0.912 175.738 176.870 -0.367 0.000 1.022 3 L CA 0.052 54.815 54.840 -0.129 0.000 0.814 3 L CB 0.859 42.868 42.059 -0.083 0.000 1.217 3 L HN 0.511 nan 8.230 nan 0.000 0.420 4 I N 3.897 124.146 120.570 -0.535 0.000 2.378 4 I HA 0.301 4.471 4.170 0.000 0.000 0.291 4 I C 0.038 175.721 176.117 -0.724 0.000 0.992 4 I CA -0.609 60.071 61.300 -1.033 0.000 1.154 4 I CB 1.781 38.820 38.000 -1.602 0.000 1.315 4 I HN 0.580 nan 8.210 nan 0.000 0.448 5 E N 6.035 125.809 120.200 -0.709 0.000 1.941 5 E HA 0.119 4.469 4.350 0.000 0.000 0.275 5 E C -0.679 175.585 176.600 -0.561 0.000 1.113 5 E CA -0.514 55.606 56.400 -0.467 0.000 0.878 5 E CB 0.822 30.307 29.700 -0.358 0.000 1.070 5 E HN 0.689 nan 8.360 nan 0.000 0.399 6 C N 6.805 125.830 119.300 -0.458 0.000 2.632 6 C HA 0.211 4.671 4.460 0.000 0.000 0.415 6 C C -1.219 173.476 174.990 -0.492 0.000 1.332 6 C CA -1.715 56.934 59.018 -0.616 0.000 1.874 6 C CB 0.182 27.772 27.740 -0.250 0.000 2.596 6 C HN 0.712 nan 8.230 nan 0.000 0.590 7 P HA -0.088 nan 4.420 nan 0.000 0.219 7 P C 0.853 178.058 177.300 -0.158 0.000 1.146 7 P CA 1.598 64.517 63.100 -0.303 0.000 0.808 7 P CB 0.057 31.605 31.700 -0.254 0.000 0.779 8 N N -1.791 116.833 118.700 -0.126 0.000 2.428 8 N HA -0.009 4.732 4.740 0.000 0.000 0.181 8 N C 1.225 176.722 175.510 -0.022 0.000 1.028 8 N CA 0.900 53.927 53.050 -0.038 0.000 0.877 8 N CB -0.624 37.873 38.487 0.016 0.000 1.064 8 N HN 0.192 nan 8.380 nan 0.000 0.434 9 C N 0.490 119.786 119.300 -0.006 0.000 2.799 9 C HA 0.540 5.000 4.460 0.000 0.000 0.267 9 C C 1.408 176.384 174.990 -0.024 0.000 1.257 9 C CA -0.211 58.820 59.018 0.022 0.000 1.702 9 C CB -0.883 26.944 27.740 0.145 0.000 1.934 9 C HN 0.602 nan 8.230 nan 0.000 0.594 10 G N 1.438 110.189 108.800 -0.082 0.000 2.660 10 G HA2 -0.109 3.851 3.960 0.000 0.000 0.215 10 G HA3 -0.109 3.851 3.960 0.000 0.000 0.215 10 G C -3.179 171.653 174.900 -0.112 0.000 1.345 10 G CA -1.052 43.990 45.100 -0.096 0.000 0.877 10 G HN 0.144 nan 8.290 nan 0.000 0.549 11 P HA 0.423 nan 4.420 nan 0.000 0.271 11 P C -0.157 177.115 177.300 -0.047 0.000 1.226 11 P CA 0.259 63.293 63.100 -0.110 0.000 0.765 11 P CB 0.669 32.311 31.700 -0.098 0.000 0.835 12 R N 2.321 122.819 120.500 -0.003 0.000 2.740 12 R HA 0.390 4.730 4.340 0.000 0.000 0.273 12 R C -0.177 176.207 176.300 0.140 0.000 0.998 12 R CA -1.039 55.106 56.100 0.075 0.000 0.900 12 R CB 1.071 31.400 30.300 0.049 0.000 1.223 12 R HN 0.332 nan 8.270 nan 0.000 0.466 13 N N 1.929 120.694 118.700 0.108 0.000 2.441 13 N HA -0.059 4.681 4.740 0.000 0.000 0.251 13 N C 1.234 176.869 175.510 0.209 0.000 1.242 13 N CA 0.212 53.323 53.050 0.101 0.000 0.898 13 N CB 0.653 39.181 38.487 0.069 0.000 1.100 13 N HN 0.589 nan 8.380 nan 0.000 0.443 14 E N 0.935 121.212 120.200 0.129 0.000 2.171 14 E HA -0.290 4.060 4.350 0.000 0.000 0.197 14 E C 0.499 177.272 176.600 0.290 0.000 0.997 14 E CA 1.411 57.904 56.400 0.156 0.000 0.810 14 E CB -0.302 29.430 29.700 0.055 0.000 0.738 14 E HN 0.584 nan 8.360 nan 0.000 0.467 15 N N 1.000 119.812 118.700 0.186 0.000 2.575 15 N HA -0.110 4.630 4.740 0.000 0.000 0.192 15 N C 0.753 176.331 175.510 0.113 0.000 1.200 15 N CA 0.637 53.776 53.050 0.150 0.000 0.897 15 N CB 0.032 38.573 38.487 0.090 0.000 0.990 15 N HN 0.397 nan 8.380 nan 0.000 0.449 16 E N -0.993 119.269 120.200 0.102 0.000 2.474 16 E HA 0.156 4.506 4.350 0.000 0.000 0.195 16 E C -0.693 175.755 176.600 -0.254 0.000 1.039 16 E CA 0.007 56.345 56.400 -0.104 0.000 0.881 16 E CB 0.182 29.770 29.700 -0.187 0.000 0.970 16 E HN 0.286 nan 8.360 nan 0.000 0.486 17 F N 0.244 120.287 119.950 0.155 0.000 2.579 17 F HA 0.436 4.963 4.527 0.000 0.000 0.324 17 F C 0.222 176.152 175.800 0.217 0.000 1.058 17 F CA -1.037 57.081 58.000 0.197 0.000 0.944 17 F CB 1.512 40.634 39.000 0.203 0.000 1.245 17 F HN -0.455 nan 8.300 nan 0.000 0.477 18 K N 0.696 121.298 120.400 0.337 0.000 2.259 18 K HA 0.338 4.658 4.320 0.000 0.000 0.252 18 K C -1.663 174.996 176.600 0.098 0.000 0.936 18 K CA -1.002 55.386 56.287 0.168 0.000 0.810 18 K CB 2.233 34.733 32.500 0.000 0.000 1.143 18 K HN 0.524 nan 8.250 nan 0.000 0.427 19 Y N 0.072 120.255 120.300 -0.195 0.000 2.319 19 Y HA 0.274 4.824 4.550 0.000 0.000 0.328 19 Y C 0.951 176.631 175.900 -0.367 0.000 1.133 19 Y CA 0.248 57.998 58.100 -0.583 0.000 1.265 19 Y CB 1.372 39.469 38.460 -0.606 0.000 1.218 19 Y HN 0.790 nan 8.280 nan 0.000 0.508 20 G N 2.623 110.896 108.800 -0.878 0.000 3.519 20 G HA2 0.433 4.393 3.960 0.000 0.000 0.269 20 G HA3 0.433 4.393 3.960 0.000 0.000 0.269 20 G C 0.553 175.118 174.900 -0.558 0.000 1.028 20 G CA 0.205 45.085 45.100 -0.367 0.000 0.809 20 G HN 1.291 nan 8.290 nan 0.000 0.521 21 G N 0.582 108.648 108.800 -1.223 0.000 2.598 21 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 21 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 21 G C 0.029 174.659 174.900 -0.450 0.000 1.302 21 G CA -0.017 44.694 45.100 -0.648 0.000 0.903 21 G HN 0.691 nan 8.290 nan 0.000 0.575 22 E N 0.536 120.651 120.200 -0.142 0.000 2.452 22 E HA 0.434 4.784 4.350 0.000 0.000 0.261 22 E C 0.867 177.271 176.600 -0.327 0.000 0.987 22 E CA 0.179 56.417 56.400 -0.270 0.000 0.926 22 E CB 0.258 29.963 29.700 0.008 0.000 0.934 22 E HN 1.215 nan 8.360 nan 0.000 0.452 23 A N 3.986 126.541 122.820 -0.440 0.000 2.271 23 A HA 0.292 4.612 4.320 0.000 0.000 0.288 23 A C -0.346 177.035 177.584 -0.338 0.000 1.094 23 A CA -0.197 51.547 52.037 -0.489 0.000 0.828 23 A CB 0.375 18.939 19.000 -0.726 0.000 1.091 23 A HN 1.006 nan 8.150 nan 0.000 0.493 24 H N -1.717 117.331 119.070 -0.037 0.000 2.839 24 H HA -0.127 4.429 4.556 0.000 0.000 0.298 24 H C -0.711 174.625 175.328 0.014 0.000 1.224 24 H CA 0.761 56.812 56.048 0.006 0.000 1.144 24 H CB -2.401 27.378 29.762 0.029 0.000 1.372 24 H HN 0.391 nan 8.280 nan 0.000 0.408 25 V N 0.255 120.212 119.914 0.071 0.000 2.250 25 V HA 0.608 4.728 4.120 0.000 0.000 0.268 25 V C 0.941 177.125 176.094 0.150 0.000 1.043 25 V CA -0.113 62.248 62.300 0.101 0.000 0.814 25 V CB 1.297 33.153 31.823 0.055 0.000 1.072 25 V HN 0.596 nan 8.190 nan 0.000 0.451 26 A N 3.538 126.443 122.820 0.142 0.000 2.332 26 A HA 0.565 4.885 4.320 0.000 0.000 0.258 26 A C -0.479 177.189 177.584 0.140 0.000 1.087 26 A CA -0.251 51.867 52.037 0.135 0.000 0.802 26 A CB 0.251 19.300 19.000 0.082 0.000 1.042 26 A HN 0.707 nan 8.150 nan 0.000 0.489 27 Y N 1.803 122.073 120.300 -0.051 0.000 2.497 27 Y HA 0.336 4.886 4.550 0.000 0.000 0.334 27 Y C -1.968 173.761 175.900 -0.284 0.000 1.199 27 Y CA -1.428 56.484 58.100 -0.313 0.000 1.425 27 Y CB 0.082 38.456 38.460 -0.144 0.000 1.291 27 Y HN 0.458 nan 8.280 nan 0.000 0.562 28 P HA -0.023 nan 4.420 nan 0.000 0.264 28 P C 0.281 177.361 177.300 -0.366 0.000 1.193 28 P CA 0.254 63.049 63.100 -0.508 0.000 0.763 28 P CB 0.793 32.201 31.700 -0.486 0.000 0.810 29 E N 2.445 122.542 120.200 -0.172 0.000 2.147 29 E HA -0.222 4.128 4.350 0.000 0.000 0.199 29 E C 0.175 176.712 176.600 -0.105 0.000 1.005 29 E CA 1.668 58.014 56.400 -0.089 0.000 0.810 29 E CB -0.219 29.447 29.700 -0.058 0.000 0.736 29 E HN 0.425 nan 8.360 nan 0.000 0.460 30 D N -1.859 118.446 120.400 -0.157 0.000 2.411 30 D HA 0.125 4.765 4.640 0.000 0.000 0.239 30 D C -2.128 174.038 176.300 -0.222 0.000 1.307 30 D CA -1.412 52.494 54.000 -0.156 0.000 0.930 30 D CB 1.222 41.959 40.800 -0.104 0.000 1.395 30 D HN -0.135 nan 8.370 nan 0.000 0.536 31 P HA -0.161 nan 4.420 nan 0.000 0.218 31 P C 0.795 177.846 177.300 -0.414 0.000 1.146 31 P CA 0.768 63.587 63.100 -0.468 0.000 0.813 31 P CB 0.414 31.642 31.700 -0.787 0.000 0.778 32 N N 0.416 118.932 118.700 -0.306 0.000 2.309 32 N HA -0.066 4.674 4.740 0.000 0.000 0.182 32 N C 1.751 177.162 175.510 -0.166 0.000 1.018 32 N CA 1.239 54.148 53.050 -0.236 0.000 0.876 32 N CB -0.588 37.797 38.487 -0.170 0.000 0.972 32 N HN 0.181 nan 8.380 nan 0.000 0.434 33 A N 0.531 123.265 122.820 -0.144 0.000 2.206 33 A HA 0.132 4.452 4.320 0.000 0.000 0.211 33 A C 0.987 178.524 177.584 -0.080 0.000 1.158 33 A CA 0.127 52.106 52.037 -0.097 0.000 0.761 33 A CB -0.092 18.859 19.000 -0.083 0.000 0.801 33 A HN 0.122 nan 8.150 nan 0.000 0.473 34 L N 1.026 122.192 121.223 -0.096 0.000 2.357 34 L HA 0.301 4.641 4.340 0.000 0.000 0.273 34 L C 0.899 177.758 176.870 -0.019 0.000 1.080 34 L CA -0.638 54.181 54.840 -0.036 0.000 0.803 34 L CB 1.669 43.741 42.059 0.021 0.000 1.174 34 L HN 0.362 nan 8.230 nan 0.000 0.443 35 S N -0.144 115.568 115.700 0.019 0.000 2.614 35 S HA 0.077 4.547 4.470 0.000 0.000 0.265 35 S C 0.574 175.226 174.600 0.087 0.000 1.303 35 S CA -0.742 57.475 58.200 0.030 0.000 1.000 35 S CB 1.017 64.233 63.200 0.027 0.000 0.935 35 S HN 0.590 nan 8.310 nan 0.000 0.551 36 D N 0.494 120.949 120.400 0.091 0.000 2.218 36 D HA -0.094 4.546 4.640 0.000 0.000 0.204 36 D C 1.665 178.077 176.300 0.187 0.000 0.976 36 D CA 1.113 55.213 54.000 0.166 0.000 0.853 36 D CB -0.134 40.744 40.800 0.131 0.000 0.939 36 D HN 0.702 nan 8.370 nan 0.000 0.481 37 K N 1.020 121.487 120.400 0.112 0.000 2.025 37 K HA -0.122 4.199 4.320 0.000 0.000 0.207 37 K C 1.795 178.432 176.600 0.061 0.000 1.049 37 K CA 0.987 57.317 56.287 0.072 0.000 0.933 37 K CB 0.164 32.678 32.500 0.024 0.000 0.714 37 K HN 0.047 nan 8.250 nan 0.000 0.438 38 E N -0.264 119.984 120.200 0.079 0.000 2.150 38 E HA -0.211 4.139 4.350 0.000 0.000 0.193 38 E C 1.721 178.424 176.600 0.172 0.000 0.985 38 E CA 0.941 57.389 56.400 0.079 0.000 0.814 38 E CB -0.199 29.542 29.700 0.069 0.000 0.752 38 E HN 0.530 nan 8.360 nan 0.000 0.466 39 W N 1.720 123.025 121.300 0.009 0.000 2.418 39 W HA -0.168 4.492 4.660 0.000 0.000 0.292 39 W C 2.313 178.879 176.519 0.078 0.000 1.213 39 W CA 1.556 58.921 57.345 0.033 0.000 1.283 39 W CB 0.122 29.592 29.460 0.017 0.000 1.119 39 W HN 0.114 nan 8.180 nan 0.000 0.542 40 S N 0.751 116.514 115.700 0.105 0.000 2.423 40 S HA -0.177 4.293 4.470 0.000 0.000 0.231 40 S C 1.682 176.353 174.600 0.119 0.000 1.014 40 S CA 0.915 59.180 58.200 0.109 0.000 0.965 40 S CB -0.399 62.972 63.200 0.285 0.000 0.785 40 S HN 0.101 nan 8.310 nan 0.000 0.495 41 R N 0.431 120.945 120.500 0.023 0.000 2.075 41 R HA 0.122 4.462 4.340 0.000 0.000 0.232 41 R C 2.054 178.366 176.300 0.020 0.000 1.126 41 R CA 1.480 57.584 56.100 0.006 0.000 0.963 41 R CB -1.402 28.823 30.300 -0.124 0.000 0.858 41 R HN 0.664 nan 8.270 nan 0.000 0.435 42 Y N 0.493 120.672 120.300 -0.201 0.000 2.242 42 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 42 Y C 1.582 177.216 175.900 -0.443 0.000 1.137 42 Y CA 1.458 59.383 58.100 -0.292 0.000 1.181 42 Y CB -0.119 38.114 38.460 -0.377 0.000 0.989 42 Y HN -0.032 nan 8.280 nan 0.000 0.527 43 L N -1.750 118.977 121.223 -0.826 0.000 2.095 43 L HA -0.107 4.233 4.340 0.000 0.000 0.204 43 L C 1.038 177.254 176.870 -1.091 0.000 1.080 43 L CA 1.180 55.301 54.840 -1.198 0.000 0.759 43 L CB -0.302 40.767 42.059 -1.650 0.000 0.914 43 L HN 0.161 nan 8.230 nan 0.000 0.439 44 F N -3.053 116.812 119.950 -0.142 0.000 2.798 44 F HA 0.248 4.775 4.527 0.000 0.000 0.328 44 F C -0.133 175.545 175.800 -0.203 0.000 1.098 44 F CA -0.947 56.960 58.000 -0.155 0.000 1.172 44 F CB 0.011 38.912 39.000 -0.165 0.000 1.072 44 F HN -0.209 nan 8.300 nan 0.000 0.555 45 Y N 1.462 121.754 120.300 -0.012 0.000 2.335 45 Y HA 0.721 5.271 4.550 0.000 0.000 0.338 45 Y C 0.360 176.245 175.900 -0.026 0.000 0.977 45 Y CA -0.983 57.119 58.100 0.004 0.000 1.114 45 Y CB 1.157 39.629 38.460 0.019 0.000 1.182 45 Y HN -0.255 nan 8.280 nan 0.000 0.463 46 R N 1.034 121.604 120.500 0.116 0.000 2.739 46 R HA 0.439 4.779 4.340 0.000 0.000 0.271 46 R C -0.337 176.046 176.300 0.138 0.000 1.010 46 R CA -1.198 54.965 56.100 0.104 0.000 0.897 46 R CB 1.549 31.884 30.300 0.059 0.000 1.236 46 R HN 0.841 nan 8.270 nan 0.000 0.466 47 G N 0.448 109.372 108.800 0.207 0.000 2.554 47 G HA2 0.053 4.013 3.960 0.000 0.000 0.238 47 G HA3 0.053 4.013 3.960 0.000 0.000 0.238 47 G C 0.244 175.211 174.900 0.111 0.000 1.259 47 G CA 0.055 45.296 45.100 0.236 0.000 0.843 47 G HN 0.487 nan 8.290 nan 0.000 0.582 48 N N -0.482 118.174 118.700 -0.072 0.000 2.588 48 N HA 0.031 4.771 4.740 0.000 0.000 0.298 48 N C 0.016 175.324 175.510 -0.337 0.000 1.718 48 N CA -0.459 52.415 53.050 -0.293 0.000 0.888 48 N CB 0.229 38.628 38.487 -0.146 0.000 1.389 48 N HN 0.547 nan 8.380 nan 0.000 0.491 49 K N 0.984 121.151 120.400 -0.388 0.000 2.489 49 K HA -0.050 4.270 4.320 0.000 0.000 0.278 49 K C -0.160 176.319 176.600 -0.202 0.000 1.000 49 K CA 0.183 56.360 56.287 -0.183 0.000 1.012 49 K CB 0.502 33.037 32.500 0.058 0.000 0.903 49 K HN 0.100 nan 8.250 nan 0.000 0.485 50 K N 3.388 123.739 120.400 -0.082 0.000 2.300 50 K HA 0.298 4.618 4.320 0.000 0.000 0.264 50 K C -0.432 176.166 176.600 -0.002 0.000 1.083 50 K CA 0.016 56.272 56.287 -0.051 0.000 0.958 50 K CB 0.436 32.914 32.500 -0.037 0.000 1.318 50 K HN 0.883 nan 8.250 nan 0.000 0.448 51 G N 3.061 111.875 108.800 0.023 0.000 2.288 51 G HA2 -0.016 3.944 3.960 0.000 0.000 0.227 51 G HA3 -0.016 3.944 3.960 0.000 0.000 0.227 51 G C -1.054 173.912 174.900 0.109 0.000 1.339 51 G CA -1.032 44.102 45.100 0.058 0.000 1.057 51 G HN 0.413 nan 8.290 nan 0.000 0.470 52 I N 1.492 122.135 120.570 0.122 0.000 2.494 52 I HA 0.360 4.530 4.170 0.000 0.000 0.289 52 I C -0.353 175.916 176.117 0.253 0.000 1.106 52 I CA 0.189 61.584 61.300 0.159 0.000 1.369 52 I CB 0.151 38.223 38.000 0.120 0.000 1.410 52 I HN 0.360 nan 8.210 nan 0.000 0.523 53 F N 6.690 126.685 119.950 0.075 0.000 2.495 53 F HA 0.681 5.208 4.527 0.000 0.000 0.327 53 F C 0.010 175.883 175.800 0.122 0.000 1.103 53 F CA -1.095 56.957 58.000 0.087 0.000 0.949 53 F CB 1.454 40.496 39.000 0.069 0.000 1.142 53 F HN 0.415 nan 8.300 nan 0.000 0.457 54 A N 5.975 128.565 122.820 -0.382 0.000 2.310 54 A HA 0.550 4.871 4.320 0.000 0.000 0.300 54 A C -0.590 176.565 177.584 -0.716 0.000 1.269 54 A CA -0.346 51.520 52.037 -0.284 0.000 0.909 54 A CB -0.254 18.728 19.000 -0.030 0.000 1.144 54 A HN 0.826 nan 8.150 nan 0.000 0.540 55 E N 2.495 122.450 120.200 -0.410 0.000 2.393 55 E HA 0.747 5.097 4.350 0.000 0.000 0.265 55 E C -0.905 175.465 176.600 -0.383 0.000 0.941 55 E CA -1.201 54.921 56.400 -0.463 0.000 0.801 55 E CB 1.446 31.023 29.700 -0.207 0.000 1.313 55 E HN 0.569 nan 8.360 nan 0.000 0.435 56 R N 0.030 120.189 120.500 -0.569 0.000 2.711 56 R HA 0.539 4.879 4.340 0.000 0.000 0.284 56 R C -1.347 174.526 176.300 -0.712 0.000 0.968 56 R CA -0.697 55.135 56.100 -0.448 0.000 0.924 56 R CB 1.457 31.646 30.300 -0.185 0.000 1.162 56 R HN 0.535 nan 8.270 nan 0.000 0.465 57 W N 0.642 121.522 121.300 -0.699 0.000 3.107 57 W HA 0.531 5.191 4.660 0.000 0.000 0.331 57 W C -1.127 174.792 176.519 -0.999 0.000 1.204 57 W CA -0.758 56.100 57.345 -0.811 0.000 1.184 57 W CB 1.966 30.863 29.460 -0.939 0.000 1.421 57 W HN 0.185 nan 8.180 nan 0.000 0.544 58 V N 2.083 121.707 119.914 -0.484 0.000 2.577 58 V HA 0.325 4.445 4.120 0.000 0.000 0.303 58 V C -0.659 175.457 176.094 0.037 0.000 1.042 58 V CA -0.680 61.272 62.300 -0.579 0.000 0.872 58 V CB 1.371 32.301 31.823 -1.487 0.000 0.998 58 V HN 0.719 nan 8.190 nan 0.000 0.423 59 H N 4.959 124.085 119.070 0.094 0.000 3.220 59 H HA 0.138 4.694 4.556 0.000 0.000 0.225 59 H C 1.497 176.697 175.328 -0.213 0.000 1.869 59 H CA 0.228 56.192 56.048 -0.141 0.000 1.428 59 H CB 0.555 30.280 29.762 -0.062 0.000 1.792 59 H HN 0.955 nan 8.280 nan 0.000 0.595 60 S N 0.890 116.525 115.700 -0.109 0.000 2.419 60 S HA -0.131 4.339 4.470 0.000 0.000 0.235 60 S C 2.052 176.530 174.600 -0.204 0.000 1.019 60 S CA 0.868 58.986 58.200 -0.136 0.000 0.982 60 S CB 0.052 63.205 63.200 -0.078 0.000 0.789 60 S HN 0.602 nan 8.310 nan 0.000 0.490 61 G N -0.003 108.624 108.800 -0.289 0.000 3.189 61 G HA2 0.564 4.524 3.960 0.000 0.000 0.225 61 G HA3 0.564 4.524 3.960 0.000 0.000 0.225 61 G C 0.519 175.104 174.900 -0.526 0.000 1.159 61 G CA 0.166 45.085 45.100 -0.302 0.000 0.763 61 G HN 0.694 nan 8.290 nan 0.000 0.549 62 G N -0.198 108.029 108.800 -0.955 0.000 3.088 62 G HA2 0.155 4.115 3.960 0.000 0.000 0.197 62 G HA3 0.155 4.115 3.960 0.000 0.000 0.197 62 G C 1.581 176.165 174.900 -0.526 0.000 1.611 62 G CA 0.698 45.173 45.100 -1.043 0.000 0.771 62 G HN 0.519 nan 8.290 nan 0.000 0.789 63 C N -0.265 118.806 119.300 -0.381 0.000 2.456 63 C HA 0.401 4.862 4.460 0.000 0.000 0.279 63 C C 1.641 176.601 174.990 -0.051 0.000 1.427 63 C CA 0.445 59.403 59.018 -0.101 0.000 1.778 63 C CB -1.212 26.548 27.740 0.033 0.000 1.842 63 C HN 0.670 nan 8.230 nan 0.000 0.531 64 R N -0.340 120.108 120.500 -0.087 0.000 3.770 64 R HA -0.120 4.220 4.340 0.000 0.000 0.305 64 R C -0.765 175.575 176.300 0.067 0.000 1.184 64 R CA 0.833 56.916 56.100 -0.028 0.000 0.823 64 R CB -1.413 28.872 30.300 -0.025 0.000 1.285 64 R HN 0.583 nan 8.270 nan 0.000 0.499 65 K N 0.139 120.623 120.400 0.140 0.000 2.123 65 K HA 0.252 4.572 4.320 0.000 0.000 0.259 65 K C 0.019 176.786 176.600 0.278 0.000 0.960 65 K CA -0.379 56.051 56.287 0.237 0.000 0.872 65 K CB 0.696 33.336 32.500 0.233 0.000 1.079 65 K HN -0.023 nan 8.250 nan 0.000 0.440 66 W N 3.111 124.522 121.300 0.186 0.000 2.313 66 W HA 0.338 4.999 4.660 0.000 0.000 0.328 66 W C 0.344 176.995 176.519 0.220 0.000 1.197 66 W CA -0.037 57.380 57.345 0.121 0.000 1.235 66 W CB 0.362 29.831 29.460 0.014 0.000 1.158 66 W HN 0.506 nan 8.180 nan 0.000 0.578 67 F N 0.224 120.308 119.950 0.223 0.000 2.745 67 F HA 0.575 5.103 4.527 0.000 0.000 0.316 67 F C -0.795 174.989 175.800 -0.027 0.000 1.155 67 F CA -1.514 56.530 58.000 0.074 0.000 0.937 67 F CB 0.896 39.921 39.000 0.042 0.000 1.361 67 F HN 0.166 nan 8.300 nan 0.000 0.472 68 N N 0.638 119.303 118.700 -0.059 0.000 2.432 68 N HA 0.828 5.568 4.740 0.000 0.000 0.292 68 N C -1.395 173.982 175.510 -0.221 0.000 1.193 68 N CA -0.583 52.202 53.050 -0.443 0.000 0.878 68 N CB 2.032 39.808 38.487 -1.184 0.000 1.252 68 N HN 1.047 nan 8.380 nan 0.000 0.520 69 A N 0.446 123.250 122.820 -0.026 0.000 2.604 69 A HA 0.594 4.915 4.320 0.000 0.000 0.295 69 A C -1.634 176.171 177.584 0.368 0.000 1.067 69 A CA -0.626 51.621 52.037 0.350 0.000 0.683 69 A CB 1.030 20.403 19.000 0.621 0.000 1.281 69 A HN 0.486 nan 8.150 nan 0.000 0.407 70 L N 1.582 123.053 121.223 0.412 0.000 2.298 70 L HA 0.707 5.047 4.340 0.000 0.000 0.284 70 L C 0.187 177.179 176.870 0.204 0.000 1.013 70 L CA -0.384 54.626 54.840 0.283 0.000 0.824 70 L CB 1.528 43.739 42.059 0.254 0.000 1.221 70 L HN 0.830 nan 8.230 nan 0.000 0.418 71 R N 1.942 122.515 120.500 0.121 0.000 2.686 71 R HA 0.249 4.589 4.340 0.000 0.000 0.283 71 R C -1.183 175.152 176.300 0.059 0.000 0.978 71 R CA -0.728 55.337 56.100 -0.058 0.000 0.897 71 R CB 2.090 32.175 30.300 -0.358 0.000 1.192 71 R HN 0.510 nan 8.270 nan 0.000 0.457 72 D N 2.633 123.053 120.400 0.034 0.000 2.338 72 D HA -0.010 4.630 4.640 0.000 0.000 0.255 72 D C 0.732 177.094 176.300 0.104 0.000 1.237 72 D CA 0.154 54.199 54.000 0.075 0.000 0.883 72 D CB 1.540 42.373 40.800 0.056 0.000 1.087 72 D HN 0.690 nan 8.370 nan 0.000 0.485 73 T N 0.488 115.106 114.554 0.108 0.000 3.163 73 T HA -0.026 4.324 4.350 0.000 0.000 0.260 73 T C 1.586 176.402 174.700 0.193 0.000 1.156 73 T CA 0.289 62.462 62.100 0.123 0.000 1.072 73 T CB 0.163 69.027 68.868 -0.007 0.000 0.937 73 T HN 0.202 nan 8.240 nan 0.000 0.528 74 V N 1.597 121.572 119.914 0.101 0.000 2.581 74 V HA 0.039 4.159 4.120 0.000 0.000 0.240 74 V C 2.884 178.882 176.094 -0.161 0.000 1.054 74 V CA 1.308 63.608 62.300 -0.001 0.000 1.076 74 V CB -0.072 31.737 31.823 -0.024 0.000 0.748 74 V HN 0.689 nan 8.190 nan 0.000 0.474 75 S N -1.986 113.658 115.700 -0.092 0.000 2.503 75 S HA -0.035 4.435 4.470 0.000 0.000 0.217 75 S C 1.049 175.590 174.600 -0.099 0.000 0.999 75 S CA 0.225 58.325 58.200 -0.167 0.000 0.914 75 S CB -0.106 63.059 63.200 -0.059 0.000 0.782 75 S HN 0.485 nan 8.310 nan 0.000 0.520 76 Y N 0.355 120.625 120.300 -0.051 0.000 4.841 76 Y HA -0.171 4.379 4.550 0.000 0.000 0.242 76 Y C 0.237 176.062 175.900 -0.125 0.000 1.002 76 Y CA 0.335 58.382 58.100 -0.089 0.000 2.011 76 Y CB -2.406 36.029 38.460 -0.041 0.000 1.554 76 Y HN 0.673 nan 8.280 nan 0.000 0.618 77 E N 0.624 120.866 120.200 0.070 0.000 2.290 77 E HA 0.339 4.689 4.350 0.000 0.000 0.277 77 E C -0.334 176.274 176.600 0.015 0.000 1.035 77 E CA -0.374 56.067 56.400 0.069 0.000 0.873 77 E CB 0.351 30.093 29.700 0.070 0.000 1.029 77 E HN 0.070 nan 8.360 nan 0.000 0.419 78 F N 3.963 123.958 119.950 0.075 0.000 2.443 78 F HA 0.119 4.646 4.527 0.000 0.000 0.353 78 F C 1.407 177.251 175.800 0.073 0.000 1.101 78 F CA -0.058 57.986 58.000 0.074 0.000 1.226 78 F CB 0.990 40.001 39.000 0.017 0.000 1.140 78 F HN 0.446 nan 8.300 nan 0.000 0.557 79 K N 2.040 122.591 120.400 0.252 0.000 2.365 79 K HA 0.508 4.828 4.320 0.000 0.000 0.195 79 K C -0.051 176.660 176.600 0.185 0.000 1.079 79 K CA 0.360 56.753 56.287 0.177 0.000 0.979 79 K CB 0.631 33.213 32.500 0.136 0.000 0.929 79 K HN 0.590 nan 8.250 nan 0.000 0.523 80 A N 0.161 123.136 122.820 0.259 0.000 2.583 80 A HA 0.564 4.884 4.320 0.000 0.000 0.292 80 A C -1.586 176.208 177.584 0.351 0.000 1.045 80 A CA -0.614 51.570 52.037 0.245 0.000 0.672 80 A CB 1.237 20.355 19.000 0.196 0.000 1.283 80 A HN -0.151 nan 8.150 nan 0.000 0.419 81 V N 1.517 121.606 119.914 0.292 0.000 2.709 81 V HA 0.801 4.922 4.120 0.000 0.000 0.308 81 V C -1.153 175.158 176.094 0.362 0.000 1.062 81 V CA -0.402 62.069 62.300 0.287 0.000 0.901 81 V CB 1.621 33.459 31.823 0.025 0.000 1.003 81 V HN 1.270 nan 8.190 nan 0.000 0.425 82 Y N 1.442 121.847 120.300 0.175 0.000 2.571 82 Y HA 0.771 5.321 4.550 0.000 0.000 0.341 82 Y C -0.249 175.767 175.900 0.194 0.000 1.076 82 Y CA -1.504 56.681 58.100 0.141 0.000 1.029 82 Y CB 1.234 39.775 38.460 0.136 0.000 1.308 82 Y HN 0.448 nan 8.280 nan 0.000 0.461 83 R N 1.477 122.118 120.500 0.235 0.000 2.694 83 R HA 0.534 4.874 4.340 0.000 0.000 0.268 83 R C -0.039 176.369 176.300 0.179 0.000 1.061 83 R CA 0.044 56.252 56.100 0.182 0.000 1.133 83 R CB 0.572 30.962 30.300 0.150 0.000 1.020 83 R HN 0.869 nan 8.270 nan 0.000 0.475 84 A N 1.059 123.981 122.820 0.170 0.000 2.511 84 A HA 0.388 4.708 4.320 0.000 0.000 0.242 84 A C 1.316 178.988 177.584 0.147 0.000 1.069 84 A CA 0.714 52.836 52.037 0.142 0.000 0.763 84 A CB -0.209 18.881 19.000 0.151 0.000 1.001 84 A HN 0.895 nan 8.150 nan 0.000 0.498 85 G N 1.374 110.268 108.800 0.157 0.000 2.284 85 G HA2 -0.203 3.757 3.960 0.000 0.000 0.230 85 G HA3 -0.203 3.757 3.960 0.000 0.000 0.230 85 G C 0.141 175.144 174.900 0.173 0.000 1.021 85 G CA 0.366 45.552 45.100 0.143 0.000 0.619 85 G HN 0.871 nan 8.290 nan 0.000 0.510 86 E N 1.203 121.543 120.200 0.233 0.000 2.366 86 E HA 0.561 4.911 4.350 0.000 0.000 0.266 86 E C 0.686 177.459 176.600 0.289 0.000 1.051 86 E CA -0.033 56.511 56.400 0.239 0.000 0.884 86 E CB 1.183 31.052 29.700 0.281 0.000 1.006 86 E HN 0.700 nan 8.360 nan 0.000 0.417 87 A N 2.726 125.615 122.820 0.115 0.000 2.386 87 A HA 0.118 4.438 4.320 0.000 0.000 0.248 87 A C 0.354 177.866 177.584 -0.120 0.000 1.082 87 A CA -0.289 51.742 52.037 -0.009 0.000 0.789 87 A CB 0.330 19.291 19.000 -0.064 0.000 1.025 87 A HN 0.702 nan 8.150 nan 0.000 0.490 88 R N 2.415 122.791 120.500 -0.207 0.000 2.502 88 R HA 0.131 4.471 4.340 0.000 0.000 0.292 88 R C -2.124 173.961 176.300 -0.358 0.000 0.998 88 R CA -0.769 55.143 56.100 -0.313 0.000 1.056 88 R CB 0.152 30.412 30.300 -0.067 0.000 0.939 88 R HN 0.573 nan 8.270 nan 0.000 0.411 89 P HA 0.085 nan 4.420 nan 0.000 0.277 89 P C -1.479 175.735 177.300 -0.143 0.000 1.240 89 P CA -0.395 62.540 63.100 -0.274 0.000 0.798 89 P CB 0.998 32.529 31.700 -0.282 0.000 0.979 90 Q N 1.202 120.951 119.800 -0.085 0.000 2.368 90 Q HA 0.383 4.723 4.340 0.000 0.000 0.256 90 Q C 0.185 176.172 176.000 -0.022 0.000 0.980 90 Q CA -0.268 55.510 55.803 -0.042 0.000 0.887 90 Q CB 0.642 29.361 28.738 -0.032 0.000 1.221 90 Q HN 0.359 nan 8.270 nan 0.000 0.458 91 L N 0.000 121.221 121.223 -0.003 0.000 2.949 91 L HA 0.000 4.340 4.340 0.000 0.000 0.249 91 L CA 0.000 54.847 54.840 0.012 0.000 0.813 91 L CB 0.000 42.078 42.059 0.031 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502