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 1akr_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWA DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.203 177.300 -0.161 0.000 1.155 2 P CA 0.000 62.892 63.100 -0.347 0.000 0.800 2 P CB 0.000 31.347 31.700 -0.588 0.000 0.726 3 K N 0.834 121.263 120.400 0.048 0.000 2.244 3 K HA 0.868 5.193 4.320 0.008 0.000 0.260 3 K C -0.817 176.044 176.600 0.435 0.000 0.951 3 K CA -0.664 55.762 56.287 0.230 0.000 0.826 3 K CB 2.568 35.173 32.500 0.174 0.000 1.108 3 K HN 0.606 nan 8.250 nan 0.000 0.433 4 A N 2.785 125.869 122.820 0.440 0.000 2.350 4 A HA 0.631 4.956 4.320 0.008 0.000 0.324 4 A C -1.546 176.051 177.584 0.022 0.000 1.118 4 A CA -0.730 51.465 52.037 0.263 0.000 0.783 4 A CB 0.934 20.030 19.000 0.160 0.000 1.236 4 A HN 0.598 nan 8.150 nan 0.000 0.457 5 L N 2.765 123.776 121.223 -0.353 0.000 2.313 5 L HA 0.736 5.080 4.340 0.008 0.000 0.283 5 L C -1.100 175.621 176.870 -0.248 0.000 1.013 5 L CA -0.249 54.195 54.840 -0.660 0.000 0.816 5 L CB 0.993 42.248 42.059 -1.339 0.000 1.236 5 L HN 0.578 nan 8.230 nan 0.000 0.419 6 I N 5.793 126.313 120.570 -0.082 0.000 2.389 6 I HA 0.488 4.662 4.170 0.008 0.000 0.288 6 I C -0.971 175.244 176.117 0.164 0.000 0.999 6 I CA -0.810 60.555 61.300 0.108 0.000 1.129 6 I CB 1.920 40.028 38.000 0.179 0.000 1.288 6 I HN 0.259 nan 8.210 nan 0.000 0.444 7 V N 7.096 127.133 119.914 0.205 0.000 2.487 7 V HA 0.474 4.599 4.120 0.008 0.000 0.298 7 V C -0.970 175.293 176.094 0.280 0.000 1.028 7 V CA -0.701 61.683 62.300 0.141 0.000 0.860 7 V CB 1.515 33.388 31.823 0.084 0.000 0.991 7 V HN 0.620 nan 8.190 nan 0.000 0.427 8 Y N 1.634 122.064 120.300 0.217 0.000 2.545 8 Y HA 0.935 5.489 4.550 0.006 0.000 0.348 8 Y C 0.113 176.153 175.900 0.233 0.000 1.002 8 Y CA -1.379 56.834 58.100 0.189 0.000 1.039 8 Y CB 2.078 40.652 38.460 0.190 0.000 1.271 8 Y HN 0.657 nan 8.280 nan 0.000 0.467 9 G N 0.970 109.974 108.800 0.340 0.000 2.502 9 G HA2 0.493 4.458 3.960 0.008 0.000 0.311 9 G HA3 0.493 4.458 3.960 0.008 0.000 0.311 9 G C -1.498 173.562 174.900 0.268 0.000 1.270 9 G CA -0.764 44.507 45.100 0.286 0.000 0.948 9 G HN 0.715 nan 8.290 nan 0.000 0.487 10 S N 1.178 117.052 115.700 0.290 0.000 2.575 10 S HA 0.610 5.085 4.470 0.008 0.000 0.278 10 S C 0.728 175.444 174.600 0.194 0.000 1.139 10 S CA -0.497 57.862 58.200 0.264 0.000 0.954 10 S CB 1.872 65.246 63.200 0.291 0.000 1.054 10 S HN 0.389 nan 8.310 nan 0.000 0.483 11 T N 1.921 116.593 114.554 0.197 0.000 3.046 11 T HA 0.056 4.411 4.350 0.008 0.000 0.242 11 T C 1.752 176.518 174.700 0.111 0.000 1.018 11 T CA 1.135 63.283 62.100 0.081 0.000 1.131 11 T CB -0.104 68.697 68.868 -0.113 0.000 0.904 11 T HN 0.778 nan 8.240 nan 0.000 0.459 12 T N -1.224 113.444 114.554 0.191 0.000 3.069 12 T HA 0.470 4.824 4.350 0.008 0.000 0.252 12 T C 1.646 176.413 174.700 0.113 0.000 1.053 12 T CA 0.804 62.991 62.100 0.144 0.000 0.964 12 T CB 0.248 69.222 68.868 0.175 0.000 1.005 12 T HN 0.480 nan 8.240 nan 0.000 0.532 13 G N 1.631 110.507 108.800 0.126 0.000 2.176 13 G HA2 -0.294 3.671 3.960 0.008 0.000 0.232 13 G HA3 -0.294 3.671 3.960 0.008 0.000 0.232 13 G C 0.930 175.891 174.900 0.101 0.000 0.986 13 G CA 0.216 45.379 45.100 0.104 0.000 0.643 13 G HN 0.465 nan 8.290 nan 0.000 0.522 14 N N 0.622 119.382 118.700 0.101 0.000 2.135 14 N HA -0.038 4.706 4.740 0.008 0.000 0.186 14 N C 2.236 177.820 175.510 0.123 0.000 1.027 14 N CA 1.942 55.048 53.050 0.093 0.000 0.849 14 N CB -0.625 37.895 38.487 0.053 0.000 1.002 14 N HN 0.445 nan 8.380 nan 0.000 0.425 15 T N 0.941 115.561 114.554 0.110 0.000 2.867 15 T HA -0.099 4.255 4.350 0.008 0.000 0.268 15 T C 1.711 176.439 174.700 0.048 0.000 1.057 15 T CA 0.860 63.038 62.100 0.129 0.000 1.136 15 T CB 0.035 68.969 68.868 0.109 0.000 0.874 15 T HN 0.402 nan 8.240 nan 0.000 0.466 16 E N 0.164 120.326 120.200 -0.064 0.000 2.072 16 E HA -0.185 4.170 4.350 0.008 0.000 0.191 16 E C 1.987 178.434 176.600 -0.256 0.000 0.985 16 E CA 0.902 57.041 56.400 -0.435 0.000 0.801 16 E CB -0.239 29.337 29.700 -0.205 0.000 0.750 16 E HN 0.643 nan 8.360 nan 0.000 0.452 17 Y N 1.465 121.676 120.300 -0.147 0.000 2.181 17 Y HA -0.207 4.347 4.550 0.007 0.000 0.288 17 Y C 2.305 178.133 175.900 -0.119 0.000 1.146 17 Y CA 2.318 60.354 58.100 -0.107 0.000 1.164 17 Y CB -0.587 37.839 38.460 -0.058 0.000 0.982 17 Y HN 0.004 nan 8.280 nan 0.000 0.515 18 T N 0.912 115.434 114.554 -0.053 0.000 2.684 18 T HA -0.225 4.130 4.350 0.008 0.000 0.267 18 T C 2.134 176.617 174.700 -0.362 0.000 1.036 18 T CA 1.595 63.589 62.100 -0.178 0.000 1.148 18 T CB -0.867 68.005 68.868 0.007 0.000 0.863 18 T HN 0.518 nan 8.240 nan 0.000 0.436 19 A N 1.692 124.355 122.820 -0.262 0.000 1.883 19 A HA -0.177 4.148 4.320 0.008 0.000 0.217 19 A C 2.208 179.628 177.584 -0.274 0.000 1.186 19 A CA 1.808 53.689 52.037 -0.260 0.000 0.624 19 A CB -0.632 18.279 19.000 -0.148 0.000 0.822 19 A HN 0.591 nan 8.150 nan 0.000 0.444 20 E N -0.973 119.042 120.200 -0.309 0.000 2.110 20 E HA -0.124 4.231 4.350 0.008 0.000 0.193 20 E C 2.040 178.467 176.600 -0.288 0.000 0.988 20 E CA 1.523 57.773 56.400 -0.252 0.000 0.804 20 E CB -0.283 29.277 29.700 -0.234 0.000 0.745 20 E HN 0.619 nan 8.360 nan 0.000 0.458 21 T N 1.138 115.435 114.554 -0.429 0.000 2.777 21 T HA -0.087 4.268 4.350 0.008 0.000 0.266 21 T C 1.959 176.514 174.700 -0.242 0.000 1.040 21 T CA 0.782 62.656 62.100 -0.377 0.000 1.141 21 T CB -0.107 68.453 68.868 -0.513 0.000 0.868 21 T HN 0.103 nan 8.240 nan 0.000 0.444 22 I N 1.344 121.755 120.570 -0.265 0.000 2.252 22 I HA -0.145 4.030 4.170 0.008 0.000 0.245 22 I C 2.928 178.949 176.117 -0.159 0.000 1.102 22 I CA 0.974 62.153 61.300 -0.201 0.000 1.385 22 I CB -0.484 37.343 38.000 -0.288 0.000 1.064 22 I HN 0.178 nan 8.210 nan 0.000 0.414 23 A N 0.755 123.486 122.820 -0.148 0.000 1.917 23 A HA -0.238 4.087 4.320 0.008 0.000 0.219 23 A C 2.446 179.986 177.584 -0.074 0.000 1.182 23 A CA 1.575 53.559 52.037 -0.089 0.000 0.633 23 A CB -0.601 18.368 19.000 -0.051 0.000 0.819 23 A HN 0.282 nan 8.150 nan 0.000 0.448 24 R N -0.649 119.800 120.500 -0.086 0.000 2.073 24 R HA -0.123 4.222 4.340 0.008 0.000 0.234 24 R C 2.096 178.366 176.300 -0.050 0.000 1.134 24 R CA 1.478 57.543 56.100 -0.059 0.000 0.952 24 R CB -0.368 29.890 30.300 -0.069 0.000 0.850 24 R HN 0.578 nan 8.270 nan 0.000 0.433 25 E N 0.783 120.942 120.200 -0.069 0.000 2.085 25 E HA -0.181 4.173 4.350 0.008 0.000 0.194 25 E C 2.175 178.733 176.600 -0.072 0.000 0.994 25 E CA 0.986 57.354 56.400 -0.054 0.000 0.801 25 E CB -0.228 29.439 29.700 -0.056 0.000 0.743 25 E HN 0.361 nan 8.360 nan 0.000 0.453 26 L N 0.300 121.443 121.223 -0.133 0.000 2.056 26 L HA -0.124 4.221 4.340 0.008 0.000 0.207 26 L C 2.590 179.452 176.870 -0.013 0.000 1.078 26 L CA 1.077 55.785 54.840 -0.222 0.000 0.749 26 L CB -0.602 41.236 42.059 -0.369 0.000 0.901 26 L HN 0.063 nan 8.230 nan 0.000 0.433 27 A N -0.072 122.758 122.820 0.016 0.000 1.933 27 A HA -0.216 4.108 4.320 0.008 0.000 0.218 27 A C 1.779 179.401 177.584 0.065 0.000 1.175 27 A CA 1.905 53.982 52.037 0.067 0.000 0.628 27 A CB -0.469 18.556 19.000 0.041 0.000 0.814 27 A HN 0.354 nan 8.150 nan 0.000 0.444 28 D N -0.281 120.142 120.400 0.039 0.000 2.348 28 D HA 0.128 4.772 4.640 0.008 0.000 0.216 28 D C 1.572 177.905 176.300 0.056 0.000 0.970 28 D CA 1.071 55.094 54.000 0.038 0.000 0.889 28 D CB -0.054 40.759 40.800 0.021 0.000 0.912 28 D HN 0.457 nan 8.370 nan 0.000 0.524 29 A N -0.665 122.204 122.820 0.082 0.000 2.348 29 A HA 0.516 4.840 4.320 0.008 0.000 0.224 29 A C 1.709 179.391 177.584 0.163 0.000 1.227 29 A CA 0.702 52.809 52.037 0.117 0.000 0.885 29 A CB 0.207 19.279 19.000 0.120 0.000 0.933 29 A HN 0.181 nan 8.150 nan 0.000 0.506 30 G N -2.156 106.733 108.800 0.150 0.000 2.176 30 G HA2 -0.250 3.715 3.960 0.008 0.000 0.232 30 G HA3 -0.250 3.715 3.960 0.008 0.000 0.232 30 G C -0.071 174.901 174.900 0.120 0.000 0.986 30 G CA 0.113 45.277 45.100 0.106 0.000 0.643 30 G HN 0.331 nan 8.290 nan 0.000 0.522 31 Y N 1.760 122.063 120.300 0.005 0.000 2.301 31 Y HA 0.478 5.032 4.550 0.007 0.000 0.328 31 Y C 1.086 177.004 175.900 0.030 0.000 1.242 31 Y CA -0.469 57.640 58.100 0.016 0.000 1.323 31 Y CB 0.639 39.108 38.460 0.015 0.000 1.266 31 Y HN 0.408 nan 8.280 nan 0.000 0.527 32 E N 0.989 121.297 120.200 0.181 0.000 2.174 32 E HA 0.562 4.917 4.350 0.008 0.000 0.282 32 E C -1.432 175.298 176.600 0.216 0.000 0.992 32 E CA -0.726 55.765 56.400 0.150 0.000 0.803 32 E CB 1.319 31.078 29.700 0.098 0.000 1.090 32 E HN 0.190 nan 8.360 nan 0.000 0.396 33 V N 2.446 122.464 119.914 0.174 0.000 2.555 33 V HA 0.269 4.393 4.120 0.008 0.000 0.302 33 V C -0.602 175.576 176.094 0.140 0.000 1.038 33 V CA -0.839 61.552 62.300 0.153 0.000 0.887 33 V CB 1.808 33.684 31.823 0.088 0.000 0.991 33 V HN 0.744 nan 8.190 nan 0.000 0.434 34 D N 2.669 123.151 120.400 0.136 0.000 2.440 34 D HA 0.325 4.970 4.640 0.008 0.000 0.239 34 D C -0.674 175.661 176.300 0.060 0.000 1.084 34 D CA 0.045 54.117 54.000 0.121 0.000 0.843 34 D CB 1.943 42.876 40.800 0.221 0.000 1.097 34 D HN 0.500 nan 8.370 nan 0.000 0.531 35 S N 4.240 119.996 115.700 0.094 0.000 2.438 35 S HA 0.596 5.070 4.470 0.008 0.000 0.316 35 S C -0.495 174.203 174.600 0.163 0.000 1.084 35 S CA -0.687 57.601 58.200 0.147 0.000 1.107 35 S CB 0.440 63.735 63.200 0.158 0.000 0.981 35 S HN 0.386 nan 8.310 nan 0.000 0.466 36 R N 2.791 123.355 120.500 0.107 0.000 2.686 36 R HA 0.339 4.683 4.340 0.008 0.000 0.283 36 R C -1.385 174.681 176.300 -0.390 0.000 0.978 36 R CA -0.980 55.098 56.100 -0.037 0.000 0.897 36 R CB 1.297 31.572 30.300 -0.043 0.000 1.192 36 R HN 0.577 nan 8.270 nan 0.000 0.457 37 D N 1.499 121.613 120.400 -0.476 0.000 2.390 37 D HA 0.097 4.742 4.640 0.008 0.000 0.249 37 D C 0.889 176.963 176.300 -0.376 0.000 1.144 37 D CA 0.122 53.677 54.000 -0.742 0.000 0.880 37 D CB 1.730 42.347 40.800 -0.304 0.000 1.182 37 D HN 0.631 nan 8.370 nan 0.000 0.451 38 A N 4.047 126.674 122.820 -0.322 0.000 2.024 38 A HA -0.110 4.215 4.320 0.008 0.000 0.220 38 A C 2.072 179.571 177.584 -0.142 0.000 1.164 38 A CA 1.888 53.810 52.037 -0.191 0.000 0.643 38 A CB -0.527 18.399 19.000 -0.124 0.000 0.806 38 A HN 0.674 nan 8.150 nan 0.000 0.451 39 A N 0.033 122.789 122.820 -0.107 0.000 2.070 39 A HA -0.031 4.293 4.320 0.008 0.000 0.220 39 A C 2.220 179.764 177.584 -0.065 0.000 1.159 39 A CA 2.007 54.003 52.037 -0.069 0.000 0.656 39 A CB -0.582 18.393 19.000 -0.043 0.000 0.800 39 A HN 1.086 nan 8.150 nan 0.000 0.453 40 S N -1.163 114.492 115.700 -0.075 0.000 2.554 40 S HA 0.356 4.831 4.470 0.008 0.000 0.226 40 S C 0.384 174.953 174.600 -0.052 0.000 0.980 40 S CA 0.200 58.369 58.200 -0.053 0.000 0.939 40 S CB -0.802 62.373 63.200 -0.041 0.000 0.832 40 S HN 0.888 nan 8.310 nan 0.000 0.486 41 V N -1.462 118.409 119.914 -0.072 0.000 2.975 41 V HA 0.712 4.837 4.120 0.008 0.000 0.318 41 V C -0.609 175.444 176.094 -0.068 0.000 1.077 41 V CA -0.867 61.397 62.300 -0.060 0.000 1.000 41 V CB 1.662 33.445 31.823 -0.067 0.000 1.066 41 V HN 0.138 nan 8.190 nan 0.000 0.452 42 E N 1.285 121.452 120.200 -0.055 0.000 2.171 42 E HA 0.601 4.956 4.350 0.008 0.000 0.271 42 E C 0.741 177.289 176.600 -0.087 0.000 0.916 42 E CA -0.090 56.272 56.400 -0.064 0.000 0.774 42 E CB 2.051 31.724 29.700 -0.044 0.000 1.128 42 E HN 0.915 nan 8.360 nan 0.000 0.403 43 A N 3.205 125.954 122.820 -0.119 0.000 1.930 43 A HA -0.006 4.318 4.320 0.008 0.000 0.217 43 A C 1.338 178.815 177.584 -0.177 0.000 1.175 43 A CA 1.144 53.077 52.037 -0.173 0.000 0.627 43 A CB -0.548 18.341 19.000 -0.185 0.000 0.815 43 A HN 0.569 nan 8.150 nan 0.000 0.443 44 G N -0.836 107.891 108.800 -0.121 0.000 2.195 44 G HA2 0.427 4.392 3.960 0.008 0.000 0.264 44 G HA3 0.427 4.392 3.960 0.008 0.000 0.264 44 G C 1.163 176.011 174.900 -0.087 0.000 1.148 44 G CA 0.274 45.313 45.100 -0.102 0.000 1.023 44 G HN 1.605 nan 8.290 nan 0.000 0.429 45 G N 1.848 110.587 108.800 -0.102 0.000 2.203 45 G HA2 -0.283 3.681 3.960 0.008 0.000 0.263 45 G HA3 -0.283 3.681 3.960 0.008 0.000 0.263 45 G C 1.157 176.054 174.900 -0.005 0.000 1.012 45 G CA 0.671 45.741 45.100 -0.050 0.000 0.749 45 G HN 1.120 nan 8.290 nan 0.000 0.512 46 L N -0.759 120.416 121.223 -0.080 0.000 2.079 46 L HA 0.122 4.467 4.340 0.008 0.000 0.210 46 L C 2.304 179.384 176.870 0.349 0.000 1.081 46 L CA 2.308 57.177 54.840 0.049 0.000 0.752 46 L CB -0.471 41.538 42.059 -0.083 0.000 0.896 46 L HN 0.243 nan 8.230 nan 0.000 0.433 47 F N -0.574 119.462 119.950 0.143 0.000 2.797 47 F HA 0.192 4.723 4.527 0.007 0.000 0.302 47 F C 1.172 177.148 175.800 0.292 0.000 1.130 47 F CA -0.937 57.208 58.000 0.242 0.000 1.387 47 F CB -1.133 37.950 39.000 0.138 0.000 1.107 47 F HN -0.006 nan 8.300 nan 0.000 0.577 48 E N 0.685 121.077 120.200 0.320 0.000 2.465 48 E HA 0.186 4.540 4.350 0.008 0.000 0.260 48 E C 1.509 178.135 176.600 0.043 0.000 0.980 48 E CA 1.015 57.510 56.400 0.158 0.000 0.927 48 E CB 0.268 30.011 29.700 0.070 0.000 0.934 48 E HN 0.464 nan 8.360 nan 0.000 0.459 49 G N 3.029 111.813 108.800 -0.027 0.000 2.179 49 G HA2 -0.291 3.673 3.960 0.008 0.000 0.260 49 G HA3 -0.291 3.673 3.960 0.008 0.000 0.260 49 G C -0.044 174.667 174.900 -0.316 0.000 0.977 49 G CA -0.105 44.877 45.100 -0.197 0.000 0.641 49 G HN 0.373 nan 8.290 nan 0.000 0.533 50 F N 1.307 121.297 119.950 0.067 0.000 2.404 50 F HA 0.486 5.016 4.527 0.006 0.000 0.339 50 F C 1.235 177.057 175.800 0.036 0.000 1.105 50 F CA -0.795 57.236 58.000 0.052 0.000 1.087 50 F CB 1.244 40.273 39.000 0.049 0.000 1.143 50 F HN -0.083 nan 8.300 nan 0.000 0.491 51 D N 1.569 122.106 120.400 0.227 0.000 2.249 51 D HA 0.019 4.663 4.640 0.008 0.000 0.205 51 D C 0.024 176.405 176.300 0.135 0.000 0.962 51 D CA 1.103 55.184 54.000 0.135 0.000 0.860 51 D CB 0.520 41.369 40.800 0.082 0.000 0.955 51 D HN 0.164 nan 8.370 nan 0.000 0.505 52 L N 0.523 121.848 121.223 0.169 0.000 2.455 52 L HA 0.363 4.708 4.340 0.008 0.000 0.264 52 L C -1.536 175.324 176.870 -0.017 0.000 0.968 52 L CA -0.778 54.109 54.840 0.079 0.000 0.827 52 L CB 2.508 44.639 42.059 0.120 0.000 1.317 52 L HN -0.351 nan 8.230 nan 0.000 0.407 53 V N 5.691 125.529 119.914 -0.128 0.000 2.531 53 V HA 0.551 4.676 4.120 0.008 0.000 0.301 53 V C -0.528 175.486 176.094 -0.133 0.000 1.034 53 V CA -0.536 61.593 62.300 -0.285 0.000 0.865 53 V CB 1.792 33.184 31.823 -0.720 0.000 0.995 53 V HN 0.607 nan 8.190 nan 0.000 0.424 54 L N 5.884 127.095 121.223 -0.020 0.000 2.325 54 L HA 0.634 4.979 4.340 0.008 0.000 0.281 54 L C -0.903 176.127 176.870 0.267 0.000 1.004 54 L CA -0.427 54.541 54.840 0.213 0.000 0.823 54 L CB 1.812 44.057 42.059 0.310 0.000 1.236 54 L HN 0.404 nan 8.230 nan 0.000 0.415 55 L N 2.721 124.067 121.223 0.204 0.000 2.341 55 L HA 0.811 5.155 4.340 0.008 0.000 0.278 55 L C 0.171 176.780 176.870 -0.436 0.000 1.005 55 L CA -0.494 54.400 54.840 0.090 0.000 0.818 55 L CB 2.096 44.289 42.059 0.224 0.000 1.259 55 L HN 0.672 nan 8.230 nan 0.000 0.418 56 G N 1.010 109.364 108.800 -0.744 0.000 2.620 56 G HA2 0.641 4.606 3.960 0.008 0.000 0.301 56 G HA3 0.641 4.606 3.960 0.008 0.000 0.301 56 G C -1.899 172.512 174.900 -0.816 0.000 1.347 56 G CA -0.449 43.757 45.100 -1.491 0.000 0.971 56 G HN 0.713 nan 8.290 nan 0.000 0.488 57 C N 1.031 119.896 119.300 -0.725 0.000 3.283 57 C HA 0.772 5.236 4.460 0.008 0.000 0.359 57 C C 0.237 175.035 174.990 -0.321 0.000 1.160 57 C CA -0.195 58.521 59.018 -0.503 0.000 1.232 57 C CB 0.845 28.001 27.740 -0.974 0.000 1.571 57 C HN 1.265 nan 8.230 nan 0.000 0.522 58 S N 3.000 118.627 115.700 -0.122 0.000 2.669 58 S HA 0.756 5.230 4.470 0.008 0.000 0.270 58 S C -0.267 174.190 174.600 -0.238 0.000 1.225 58 S CA -0.321 57.786 58.200 -0.154 0.000 0.991 58 S CB 1.214 64.408 63.200 -0.010 0.000 0.987 58 S HN 0.925 nan 8.310 nan 0.000 0.552 59 T N 1.465 115.716 114.554 -0.505 0.000 2.823 59 T HA 0.458 4.813 4.350 0.008 0.000 0.279 59 T C -1.427 172.755 174.700 -0.863 0.000 0.998 59 T CA -0.251 61.563 62.100 -0.476 0.000 0.994 59 T CB 0.270 68.910 68.868 -0.380 0.000 0.960 59 T HN 0.690 nan 8.240 nan 0.000 0.448 60 W N 1.887 123.077 121.300 -0.185 0.000 2.463 60 W HA 0.614 5.278 4.660 0.008 0.000 0.316 60 W C 0.145 176.579 176.519 -0.141 0.000 1.004 60 W CA -1.081 56.157 57.345 -0.179 0.000 1.309 60 W CB 0.700 30.090 29.460 -0.117 0.000 1.288 60 W HN 0.834 nan 8.180 nan 0.000 0.423 61 A N 2.935 125.717 122.820 -0.063 0.000 2.591 61 A HA 0.222 4.547 4.320 0.008 0.000 0.244 61 A C -0.222 177.422 177.584 0.099 0.000 1.031 61 A CA 1.185 53.243 52.037 0.036 0.000 0.767 61 A CB -0.012 19.030 19.000 0.069 0.000 0.942 61 A HN 0.686 nan 8.150 nan 0.000 0.514 62 D N 0.062 120.518 120.400 0.093 0.000 2.648 62 D HA 0.306 4.951 4.640 0.008 0.000 0.244 62 D C -0.118 176.221 176.300 0.066 0.000 1.244 62 D CA -0.533 53.512 54.000 0.075 0.000 0.772 62 D CB 1.066 41.903 40.800 0.061 0.000 1.379 62 D HN 0.303 nan 8.370 nan 0.000 0.428 63 D N -0.170 120.262 120.400 0.054 0.000 2.277 63 D HA 0.024 4.669 4.640 0.008 0.000 0.208 63 D C 0.835 177.152 176.300 0.028 0.000 0.962 63 D CA 0.845 54.873 54.000 0.047 0.000 0.865 63 D CB 0.445 41.270 40.800 0.041 0.000 0.939 63 D HN 0.193 nan 8.370 nan 0.000 0.510 64 S N -0.457 115.255 115.700 0.019 0.000 2.877 64 S HA 0.231 4.705 4.470 0.008 0.000 0.230 64 S C 0.736 175.331 174.600 -0.008 0.000 0.999 64 S CA -0.316 57.890 58.200 0.009 0.000 0.866 64 S CB 1.699 64.908 63.200 0.015 0.000 0.819 64 S HN 0.050 nan 8.310 nan 0.000 0.607 65 I N 3.169 123.733 120.570 -0.010 0.000 2.512 65 I HA 0.240 4.415 4.170 0.008 0.000 0.287 65 I C -0.438 175.661 176.117 -0.030 0.000 1.069 65 I CA -0.356 60.918 61.300 -0.042 0.000 1.056 65 I CB 1.934 39.910 38.000 -0.039 0.000 1.229 65 I HN 0.279 nan 8.210 nan 0.000 0.429 66 E N 7.085 127.251 120.200 -0.056 0.000 2.476 66 E HA 0.037 4.392 4.350 0.008 0.000 0.191 66 E C -0.266 176.321 176.600 -0.021 0.000 1.064 66 E CA -0.216 56.171 56.400 -0.022 0.000 0.866 66 E CB 0.127 29.792 29.700 -0.058 0.000 0.952 66 E HN 0.352 nan 8.360 nan 0.000 0.492 67 L N 2.196 123.374 121.223 -0.075 0.000 2.436 67 L HA 0.122 4.467 4.340 0.008 0.000 0.265 67 L C 0.725 177.650 176.870 0.093 0.000 1.168 67 L CA -0.076 54.722 54.840 -0.071 0.000 0.815 67 L CB 0.799 42.757 42.059 -0.169 0.000 1.109 67 L HN 0.060 nan 8.230 nan 0.000 0.462 68 Q N 1.487 121.384 119.800 0.162 0.000 2.330 68 Q HA -0.079 4.266 4.340 0.008 0.000 0.279 68 Q C 0.229 176.264 176.000 0.059 0.000 1.024 68 Q CA -0.030 55.869 55.803 0.160 0.000 0.900 68 Q CB 0.911 29.784 28.738 0.225 0.000 1.221 68 Q HN 0.579 nan 8.270 nan 0.000 0.396 69 D N 3.033 123.399 120.400 -0.056 0.000 2.149 69 D HA -0.199 4.445 4.640 0.008 0.000 0.194 69 D C 0.817 177.124 176.300 0.011 0.000 1.001 69 D CA 1.507 55.484 54.000 -0.038 0.000 0.849 69 D CB 0.225 40.966 40.800 -0.098 0.000 0.939 69 D HN 0.591 nan 8.370 nan 0.000 0.449 70 D N -0.780 119.636 120.400 0.026 0.000 2.219 70 D HA -0.118 4.527 4.640 0.008 0.000 0.205 70 D C 1.743 178.081 176.300 0.064 0.000 0.970 70 D CA 0.295 54.313 54.000 0.029 0.000 0.851 70 D CB -0.274 40.542 40.800 0.026 0.000 0.943 70 D HN 0.246 nan 8.370 nan 0.000 0.488 71 F N 0.900 120.839 119.950 -0.018 0.000 2.512 71 F HA 0.113 4.645 4.527 0.008 0.000 0.296 71 F C 2.079 177.903 175.800 0.040 0.000 1.110 71 F CA 0.090 58.092 58.000 0.003 0.000 1.446 71 F CB 0.087 39.083 39.000 -0.007 0.000 1.092 71 F HN -0.188 nan 8.300 nan 0.000 0.554 72 I N 1.232 121.908 120.570 0.178 0.000 2.118 72 I HA -0.289 3.886 4.170 0.008 0.000 0.241 72 I C -0.576 175.608 176.117 0.111 0.000 1.070 72 I CA 1.531 62.922 61.300 0.151 0.000 1.327 72 I CB -1.770 36.280 38.000 0.084 0.000 1.034 72 I HN 0.072 nan 8.210 nan 0.000 0.405 73 P HA -0.190 nan 4.420 nan 0.000 0.216 73 P C 1.800 179.060 177.300 -0.067 0.000 1.150 73 P CA 1.255 64.342 63.100 -0.021 0.000 0.837 73 P CB -0.027 31.645 31.700 -0.046 0.000 0.786 74 L N -1.401 119.726 121.223 -0.160 0.000 2.027 74 L HA -0.072 4.272 4.340 0.008 0.000 0.206 74 L C 2.295 179.077 176.870 -0.147 0.000 1.074 74 L CA 1.674 56.360 54.840 -0.256 0.000 0.745 74 L CB -1.566 40.162 42.059 -0.552 0.000 0.898 74 L HN -0.162 nan 8.230 nan 0.000 0.433 75 F N 0.677 120.517 119.950 -0.182 0.000 2.126 75 F HA -0.249 4.282 4.527 0.007 0.000 0.299 75 F C 2.068 177.864 175.800 -0.007 0.000 1.096 75 F CA 2.054 60.063 58.000 0.015 0.000 1.255 75 F CB -0.392 38.713 39.000 0.175 0.000 0.997 75 F HN 0.211 nan 8.300 nan 0.000 0.479 76 D N -0.674 119.774 120.400 0.080 0.000 2.264 76 D HA -0.078 4.567 4.640 0.008 0.000 0.208 76 D C 1.646 177.874 176.300 -0.120 0.000 0.966 76 D CA 1.139 55.124 54.000 -0.025 0.000 0.864 76 D CB -0.073 40.754 40.800 0.046 0.000 0.933 76 D HN 0.181 nan 8.370 nan 0.000 0.499 77 S N -0.087 115.533 115.700 -0.133 0.000 2.664 77 S HA 0.127 4.602 4.470 0.008 0.000 0.245 77 S C 1.312 175.798 174.600 -0.190 0.000 1.019 77 S CA -0.381 57.731 58.200 -0.146 0.000 0.996 77 S CB 0.537 63.660 63.200 -0.129 0.000 0.878 77 S HN 0.039 nan 8.310 nan 0.000 0.493 78 L N 3.082 124.170 121.223 -0.224 0.000 2.187 78 L HA -0.079 4.266 4.340 0.008 0.000 0.213 78 L C 2.598 179.350 176.870 -0.197 0.000 1.100 78 L CA 1.594 56.304 54.840 -0.218 0.000 0.765 78 L CB -0.363 41.565 42.059 -0.218 0.000 0.904 78 L HN 0.404 nan 8.230 nan 0.000 0.437 79 E N -0.527 119.571 120.200 -0.170 0.000 2.409 79 E HA -0.224 4.131 4.350 0.008 0.000 0.198 79 E C 1.132 177.654 176.600 -0.130 0.000 1.024 79 E CA 1.130 57.453 56.400 -0.127 0.000 0.861 79 E CB -0.312 29.326 29.700 -0.104 0.000 0.788 79 E HN 0.637 nan 8.360 nan 0.000 0.521 80 E N 0.534 120.637 120.200 -0.162 0.000 2.481 80 E HA 0.025 4.380 4.350 0.008 0.000 0.198 80 E C 1.217 177.686 176.600 -0.219 0.000 1.027 80 E CA 0.625 56.933 56.400 -0.154 0.000 0.900 80 E CB 0.446 30.064 29.700 -0.138 0.000 0.993 80 E HN 0.445 nan 8.360 nan 0.000 0.482 81 T N -2.738 111.606 114.554 -0.349 0.000 3.067 81 T HA 0.127 4.482 4.350 0.008 0.000 0.261 81 T C 1.514 175.941 174.700 -0.454 0.000 1.110 81 T CA 0.518 62.246 62.100 -0.621 0.000 1.113 81 T CB 0.373 68.438 68.868 -1.339 0.000 0.917 81 T HN 0.175 nan 8.240 nan 0.000 0.499 82 G N 0.663 109.347 108.800 -0.193 0.000 2.215 82 G HA2 0.023 3.987 3.960 0.008 0.000 0.198 82 G HA3 0.023 3.987 3.960 0.008 0.000 0.198 82 G C 0.732 175.738 174.900 0.176 0.000 1.047 82 G CA -0.080 45.027 45.100 0.011 0.000 0.747 82 G HN 0.932 nan 8.290 nan 0.000 0.495 83 A N -0.381 122.533 122.820 0.156 0.000 2.119 83 A HA 0.346 4.671 4.320 0.008 0.000 0.216 83 A C 1.536 179.217 177.584 0.162 0.000 1.152 83 A CA 1.561 53.772 52.037 0.291 0.000 0.708 83 A CB -0.136 19.027 19.000 0.271 0.000 0.805 83 A HN 1.340 nan 8.150 nan 0.000 0.460 84 Q N -0.303 119.555 119.800 0.096 0.000 2.274 84 Q HA 0.357 4.702 4.340 0.008 0.000 0.280 84 Q C 0.756 176.799 176.000 0.072 0.000 1.047 84 Q CA 0.387 56.230 55.803 0.067 0.000 0.907 84 Q CB -0.021 28.741 28.738 0.040 0.000 1.171 84 Q HN 0.954 nan 8.270 nan 0.000 0.381 85 G N 2.695 111.532 108.800 0.061 0.000 2.166 85 G HA2 -0.362 3.603 3.960 0.008 0.000 0.260 85 G HA3 -0.362 3.603 3.960 0.008 0.000 0.260 85 G C 0.072 175.010 174.900 0.063 0.000 0.986 85 G CA 0.504 45.636 45.100 0.053 0.000 0.683 85 G HN 0.749 nan 8.290 nan 0.000 0.527 86 R N 0.512 121.063 120.500 0.086 0.000 2.410 86 R HA 0.596 4.941 4.340 0.008 0.000 0.288 86 R C 0.374 176.703 176.300 0.048 0.000 1.051 86 R CA -0.476 55.675 56.100 0.084 0.000 1.021 86 R CB 0.423 30.805 30.300 0.138 0.000 1.032 86 R HN 0.187 nan 8.270 nan 0.000 0.481 87 K N 3.282 123.700 120.400 0.031 0.000 2.316 87 K HA 0.259 4.584 4.320 0.008 0.000 0.289 87 K C -0.728 175.865 176.600 -0.012 0.000 1.070 87 K CA -0.343 55.952 56.287 0.013 0.000 0.928 87 K CB 0.786 33.295 32.500 0.015 0.000 1.039 87 K HN 0.489 nan 8.250 nan 0.000 0.480 88 V N -0.729 119.182 119.914 -0.005 0.000 3.130 88 V HA 0.965 5.090 4.120 0.008 0.000 0.310 88 V C -1.182 174.937 176.094 0.042 0.000 1.158 88 V CA -1.013 61.281 62.300 -0.011 0.000 1.029 88 V CB 1.952 33.767 31.823 -0.013 0.000 1.057 88 V HN 0.732 nan 8.190 nan 0.000 0.436 89 A N 0.816 123.699 122.820 0.105 0.000 2.594 89 A HA 0.891 5.216 4.320 0.008 0.000 0.295 89 A C -0.820 176.977 177.584 0.355 0.000 1.071 89 A CA -0.356 51.821 52.037 0.233 0.000 0.685 89 A CB 1.559 20.684 19.000 0.208 0.000 1.285 89 A HN 1.422 nan 8.150 nan 0.000 0.405 90 C N 0.450 119.974 119.300 0.373 0.000 2.667 90 C HA 0.993 5.457 4.460 0.008 0.000 0.323 90 C C -0.698 174.381 174.990 0.148 0.000 1.214 90 C CA -0.635 58.502 59.018 0.198 0.000 1.721 90 C CB 0.667 28.426 27.740 0.033 0.000 2.275 90 C HN 0.947 nan 8.230 nan 0.000 0.491 91 F N -0.574 119.265 119.950 -0.185 0.000 2.685 91 F HA 0.956 5.487 4.527 0.007 0.000 0.315 91 F C -0.192 175.431 175.800 -0.295 0.000 1.126 91 F CA -0.648 57.112 58.000 -0.399 0.000 0.950 91 F CB 1.306 39.953 39.000 -0.587 0.000 1.360 91 F HN 0.951 nan 8.300 nan 0.000 0.469 92 G N -0.449 108.236 108.800 -0.192 0.000 2.519 92 G HA2 0.485 4.450 3.960 0.008 0.000 0.292 92 G HA3 0.485 4.450 3.960 0.008 0.000 0.292 92 G C -2.329 172.462 174.900 -0.182 0.000 1.507 92 G CA -0.843 44.101 45.100 -0.260 0.000 0.806 92 G HN 0.954 nan 8.290 nan 0.000 0.523 93 C N -0.094 119.112 119.300 -0.156 0.000 2.391 93 C HA 1.073 5.537 4.460 0.008 0.000 0.339 93 C C 1.053 175.916 174.990 -0.212 0.000 1.205 93 C CA 0.718 59.660 59.018 -0.127 0.000 1.937 93 C CB 0.890 28.599 27.740 -0.051 0.000 2.341 93 C HN 1.392 nan 8.230 nan 0.000 0.516 94 G N 0.840 109.555 108.800 -0.141 0.000 2.664 94 G HA2 0.596 4.561 3.960 0.008 0.000 0.303 94 G HA3 0.596 4.561 3.960 0.008 0.000 0.303 94 G C -2.381 172.585 174.900 0.110 0.000 1.243 94 G CA -0.001 45.014 45.100 -0.142 0.000 0.826 94 G HN 0.571 nan 8.290 nan 0.000 0.498 95 D N -0.933 119.626 120.400 0.266 0.000 2.890 95 D HA 0.362 5.007 4.640 0.008 0.000 0.233 95 D C 1.161 177.644 176.300 0.305 0.000 1.306 95 D CA 0.125 54.287 54.000 0.270 0.000 0.929 95 D CB 1.877 42.829 40.800 0.254 0.000 1.512 95 D HN 0.393 nan 8.370 nan 0.000 0.568 96 S N 1.432 117.071 115.700 -0.101 0.000 2.595 96 S HA -0.127 4.348 4.470 0.008 0.000 0.235 96 S C 1.585 176.079 174.600 -0.177 0.000 0.974 96 S CA 0.915 58.868 58.200 -0.410 0.000 0.942 96 S CB -0.333 62.421 63.200 -0.744 0.000 0.766 96 S HN 0.387 nan 8.310 nan 0.000 0.536 97 S N -0.490 115.142 115.700 -0.112 0.000 2.522 97 S HA 0.150 4.624 4.470 0.008 0.000 0.227 97 S C 0.125 174.525 174.600 -0.333 0.000 0.986 97 S CA -0.496 57.569 58.200 -0.225 0.000 0.929 97 S CB -0.622 62.422 63.200 -0.260 0.000 0.769 97 S HN 0.554 nan 8.310 nan 0.000 0.529 98 Y N 1.825 122.093 120.300 -0.053 0.000 2.335 98 Y HA 0.419 4.974 4.550 0.008 0.000 0.323 98 Y C 1.630 177.483 175.900 -0.078 0.000 1.224 98 Y CA -0.776 57.294 58.100 -0.050 0.000 1.241 98 Y CB 0.842 39.292 38.460 -0.018 0.000 1.235 98 Y HN 0.124 nan 8.280 nan 0.000 0.492 99 E N 1.338 121.522 120.200 -0.028 0.000 2.031 99 E HA -0.198 4.156 4.350 0.008 0.000 0.193 99 E C -0.440 176.001 176.600 -0.264 0.000 0.994 99 E CA 1.197 57.436 56.400 -0.268 0.000 0.800 99 E CB -0.061 29.303 29.700 -0.560 0.000 0.752 99 E HN 0.624 nan 8.360 nan 0.000 0.447 100 Y N 0.700 121.075 120.300 0.124 0.000 2.714 100 Y HA 0.173 4.728 4.550 0.008 0.000 0.333 100 Y C -0.536 175.417 175.900 0.089 0.000 1.220 100 Y CA -1.024 57.121 58.100 0.075 0.000 1.513 100 Y CB -0.443 38.024 38.460 0.012 0.000 1.435 100 Y HN 0.034 nan 8.280 nan 0.000 0.489 101 F N 1.804 121.806 119.950 0.086 0.000 2.519 101 F HA 0.192 4.723 4.527 0.008 0.000 0.375 101 F C 0.741 176.534 175.800 -0.011 0.000 1.084 101 F CA -0.641 57.375 58.000 0.026 0.000 1.147 101 F CB -0.110 38.898 39.000 0.013 0.000 1.088 101 F HN 0.605 nan 8.300 nan 0.000 0.555 102 C N 4.719 123.688 119.300 -0.551 0.000 4.365 102 C HA -0.207 4.258 4.460 0.008 0.000 0.299 102 C C 2.115 176.901 174.990 -0.340 0.000 1.409 102 C CA 0.674 59.340 59.018 -0.587 0.000 2.007 102 C CB -2.466 24.733 27.740 -0.902 0.000 1.264 102 C HN 1.172 nan 8.230 nan 0.000 0.777 103 G N -0.060 108.625 108.800 -0.193 0.000 2.462 103 G HA2 0.047 4.011 3.960 0.008 0.000 0.220 103 G HA3 0.047 4.011 3.960 0.008 0.000 0.220 103 G C 1.588 176.370 174.900 -0.197 0.000 1.121 103 G CA 1.000 46.020 45.100 -0.133 0.000 0.758 103 G HN 1.093 nan 8.290 nan 0.000 0.559 104 A N 0.206 122.879 122.820 -0.246 0.000 1.972 104 A HA 0.069 4.393 4.320 0.008 0.000 0.219 104 A C 2.582 180.002 177.584 -0.273 0.000 1.169 104 A CA 1.739 53.603 52.037 -0.289 0.000 0.635 104 A CB -0.467 18.337 19.000 -0.327 0.000 0.810 104 A HN 0.262 nan 8.150 nan 0.000 0.446 105 V N 0.655 120.411 119.914 -0.264 0.000 2.343 105 V HA -0.249 3.876 4.120 0.008 0.000 0.247 105 V C 2.152 178.174 176.094 -0.121 0.000 1.051 105 V CA 2.225 64.396 62.300 -0.215 0.000 1.036 105 V CB -0.793 30.893 31.823 -0.229 0.000 0.654 105 V HN 0.510 nan 8.190 nan 0.000 0.451 106 D N 0.548 120.881 120.400 -0.111 0.000 2.117 106 D HA -0.139 4.505 4.640 0.008 0.000 0.197 106 D C 2.258 178.546 176.300 -0.022 0.000 0.987 106 D CA 1.711 55.680 54.000 -0.053 0.000 0.829 106 D CB -0.295 40.470 40.800 -0.058 0.000 0.961 106 D HN 0.449 nan 8.370 nan 0.000 0.460 107 A N 0.886 123.672 122.820 -0.056 0.000 1.877 107 A HA -0.152 4.173 4.320 0.008 0.000 0.216 107 A C 2.398 180.096 177.584 0.190 0.000 1.186 107 A CA 1.028 53.069 52.037 0.005 0.000 0.620 107 A CB -0.720 18.178 19.000 -0.169 0.000 0.822 107 A HN 0.189 nan 8.150 nan 0.000 0.443 108 I N -0.718 119.929 120.570 0.129 0.000 2.252 108 I HA -0.225 3.950 4.170 0.008 0.000 0.245 108 I C 2.527 178.754 176.117 0.184 0.000 1.102 108 I CA 1.440 62.901 61.300 0.268 0.000 1.385 108 I CB -0.453 37.620 38.000 0.121 0.000 1.064 108 I HN 0.403 nan 8.210 nan 0.000 0.414 109 E N 0.531 120.789 120.200 0.098 0.000 2.051 109 E HA -0.269 4.086 4.350 0.008 0.000 0.192 109 E C 2.147 178.800 176.600 0.088 0.000 0.991 109 E CA 1.192 57.644 56.400 0.087 0.000 0.799 109 E CB -0.093 29.642 29.700 0.059 0.000 0.748 109 E HN 0.423 nan 8.360 nan 0.000 0.449 110 E N 0.982 121.234 120.200 0.086 0.000 2.051 110 E HA -0.232 4.122 4.350 0.008 0.000 0.192 110 E C 2.079 178.726 176.600 0.079 0.000 0.991 110 E CA 1.062 57.507 56.400 0.075 0.000 0.799 110 E CB 0.045 29.785 29.700 0.068 0.000 0.748 110 E HN 0.035 nan 8.360 nan 0.000 0.449 111 K N 0.076 120.542 120.400 0.111 0.000 2.097 111 K HA -0.144 4.181 4.320 0.008 0.000 0.205 111 K C 2.205 178.822 176.600 0.029 0.000 1.050 111 K CA 0.600 56.910 56.287 0.039 0.000 0.938 111 K CB -0.005 32.460 32.500 -0.057 0.000 0.718 111 K HN 0.043 nan 8.250 nan 0.000 0.442 112 L N 1.858 123.127 121.223 0.077 0.000 2.046 112 L HA -0.140 4.205 4.340 0.008 0.000 0.208 112 L C 1.938 178.848 176.870 0.067 0.000 1.077 112 L CA 1.749 56.642 54.840 0.088 0.000 0.747 112 L CB -0.583 41.549 42.059 0.122 0.000 0.896 112 L HN 0.141 nan 8.230 nan 0.000 0.432 113 K N -0.731 119.706 120.400 0.060 0.000 2.057 113 K HA -0.154 4.171 4.320 0.008 0.000 0.207 113 K C 1.776 178.397 176.600 0.035 0.000 1.049 113 K CA 1.364 57.680 56.287 0.048 0.000 0.931 113 K CB -0.181 32.346 32.500 0.045 0.000 0.714 113 K HN 0.303 nan 8.250 nan 0.000 0.440 114 N N 0.916 119.632 118.700 0.027 0.000 2.289 114 N HA -0.108 4.637 4.740 0.008 0.000 0.184 114 N C 1.394 176.908 175.510 0.006 0.000 1.016 114 N CA 0.953 54.011 53.050 0.013 0.000 0.872 114 N CB -0.010 38.480 38.487 0.004 0.000 0.973 114 N HN 0.186 nan 8.380 nan 0.000 0.433 115 L N -0.755 120.473 121.223 0.009 0.000 2.592 115 L HA 0.205 4.549 4.340 0.008 0.000 0.227 115 L C 1.034 177.919 176.870 0.025 0.000 1.127 115 L CA 0.126 54.971 54.840 0.007 0.000 0.884 115 L CB -0.195 41.867 42.059 0.004 0.000 1.065 115 L HN 0.168 nan 8.230 nan 0.000 0.457 116 G N 0.341 109.160 108.800 0.031 0.000 2.132 116 G HA2 -0.244 3.720 3.960 0.008 0.000 0.234 116 G HA3 -0.244 3.720 3.960 0.008 0.000 0.234 116 G C 0.378 175.308 174.900 0.050 0.000 0.989 116 G CA 0.056 45.178 45.100 0.036 0.000 0.676 116 G HN 0.481 nan 8.290 nan 0.000 0.522 117 A N -0.394 122.464 122.820 0.064 0.000 2.313 117 A HA 0.661 4.985 4.320 0.008 0.000 0.261 117 A C 0.506 178.123 177.584 0.056 0.000 1.090 117 A CA 0.348 52.430 52.037 0.075 0.000 0.807 117 A CB 0.504 19.562 19.000 0.097 0.000 1.055 117 A HN 0.552 nan 8.150 nan 0.000 0.492 118 E N 1.367 121.596 120.200 0.049 0.000 2.073 118 E HA 0.323 4.677 4.350 0.008 0.000 0.269 118 E C -0.911 175.710 176.600 0.035 0.000 0.917 118 E CA -0.575 55.847 56.400 0.037 0.000 0.757 118 E CB 0.383 30.101 29.700 0.029 0.000 1.111 118 E HN 0.481 nan 8.360 nan 0.000 0.410 119 I N 5.915 126.509 120.570 0.040 0.000 2.406 119 I HA -0.028 4.147 4.170 0.008 0.000 0.293 119 I C 1.340 177.474 176.117 0.028 0.000 1.101 119 I CA 0.149 61.477 61.300 0.047 0.000 1.334 119 I CB 0.838 38.875 38.000 0.061 0.000 1.421 119 I HN 0.497 nan 8.210 nan 0.000 0.513 120 V N 5.582 125.502 119.914 0.009 0.000 2.809 120 V HA -0.108 4.016 4.120 0.008 0.000 0.256 120 V C 0.756 176.822 176.094 -0.047 0.000 1.080 120 V CA 1.306 63.589 62.300 -0.028 0.000 1.102 120 V CB -0.280 31.508 31.823 -0.058 0.000 0.705 120 V HN 0.861 nan 8.190 nan 0.000 0.475 121 Q N -1.191 118.600 119.800 -0.015 0.000 2.527 121 Q HA 0.288 4.633 4.340 0.008 0.000 0.280 121 Q C -1.571 174.509 176.000 0.132 0.000 0.977 121 Q CA -0.625 55.176 55.803 -0.003 0.000 0.837 121 Q CB 1.542 30.168 28.738 -0.186 0.000 1.454 121 Q HN 0.154 nan 8.270 nan 0.000 0.387 122 D N 0.747 121.248 120.400 0.168 0.000 2.423 122 D HA 0.360 5.004 4.640 0.008 0.000 0.238 122 D C 0.128 176.646 176.300 0.363 0.000 1.142 122 D CA 0.854 54.977 54.000 0.205 0.000 0.884 122 D CB 0.702 41.597 40.800 0.158 0.000 1.199 122 D HN 0.643 nan 8.370 nan 0.000 0.438 123 G N 0.834 109.776 108.800 0.236 0.000 2.491 123 G HA2 0.243 4.207 3.960 0.008 0.000 0.238 123 G HA3 0.243 4.207 3.960 0.008 0.000 0.238 123 G C -0.286 174.600 174.900 -0.024 0.000 1.277 123 G CA -0.407 44.795 45.100 0.170 0.000 0.851 123 G HN 0.381 nan 8.290 nan 0.000 0.573 124 L N 1.722 122.680 121.223 -0.442 0.000 2.278 124 L HA 0.471 4.816 4.340 0.008 0.000 0.287 124 L C 0.443 177.092 176.870 -0.368 0.000 1.072 124 L CA -0.327 54.088 54.840 -0.707 0.000 0.819 124 L CB 0.473 41.634 42.059 -1.496 0.000 1.176 124 L HN 0.497 nan 8.230 nan 0.000 0.435 125 R N 6.354 126.712 120.500 -0.237 0.000 2.337 125 R HA 0.534 4.879 4.340 0.008 0.000 0.319 125 R C -0.979 175.266 176.300 -0.091 0.000 0.954 125 R CA -0.501 55.451 56.100 -0.247 0.000 0.840 125 R CB 1.176 31.285 30.300 -0.319 0.000 1.164 125 R HN 0.620 nan 8.270 nan 0.000 0.472 126 I N 1.902 122.418 120.570 -0.089 0.000 2.336 126 I HA 0.135 4.309 4.170 0.008 0.000 0.292 126 I C -0.173 176.038 176.117 0.157 0.000 0.991 126 I CA -0.556 60.765 61.300 0.035 0.000 1.227 126 I CB 1.492 39.489 38.000 -0.005 0.000 1.366 126 I HN 0.401 nan 8.210 nan 0.000 0.466 127 D N 5.198 125.736 120.400 0.230 0.000 2.280 127 D HA 0.549 5.194 4.640 0.008 0.000 0.236 127 D C 0.405 176.753 176.300 0.079 0.000 1.082 127 D CA 0.739 54.872 54.000 0.221 0.000 0.834 127 D CB 1.223 42.065 40.800 0.070 0.000 1.100 127 D HN 0.795 nan 8.370 nan 0.000 0.486 128 G N 4.017 112.853 108.800 0.060 0.000 2.542 128 G HA2 -0.224 3.741 3.960 0.008 0.000 0.235 128 G HA3 -0.224 3.741 3.960 0.008 0.000 0.235 128 G C -0.321 174.580 174.900 0.002 0.000 1.286 128 G CA -0.216 44.894 45.100 0.017 0.000 0.904 128 G HN 0.644 nan 8.290 nan 0.000 0.577 129 D N 1.987 122.376 120.400 -0.019 0.000 2.382 129 D HA 0.369 5.013 4.640 0.008 0.000 0.259 129 D C -0.025 176.246 176.300 -0.048 0.000 1.224 129 D CA -1.247 52.724 54.000 -0.048 0.000 0.894 129 D CB 1.174 41.934 40.800 -0.067 0.000 1.127 129 D HN 0.112 nan 8.370 nan 0.000 0.487 130 P HA -0.108 nan 4.420 nan 0.000 0.220 130 P C 1.095 178.397 177.300 0.004 0.000 1.148 130 P CA 0.748 63.867 63.100 0.032 0.000 0.803 130 P CB 0.351 32.150 31.700 0.165 0.000 0.782 131 R N 0.216 120.557 120.500 -0.264 0.000 2.120 131 R HA -0.022 4.323 4.340 0.008 0.000 0.234 131 R C 2.298 178.556 176.300 -0.071 0.000 1.123 131 R CA 1.470 57.390 56.100 -0.301 0.000 0.975 131 R CB -0.823 29.220 30.300 -0.429 0.000 0.866 131 R HN 0.157 nan 8.270 nan 0.000 0.446 132 A N 0.257 123.045 122.820 -0.054 0.000 2.208 132 A HA 0.202 4.527 4.320 0.008 0.000 0.209 132 A C 1.609 179.197 177.584 0.007 0.000 1.161 132 A CA 0.945 52.970 52.037 -0.020 0.000 0.782 132 A CB 0.162 19.146 19.000 -0.027 0.000 0.816 132 A HN 0.302 nan 8.150 nan 0.000 0.477 133 A N -0.886 121.951 122.820 0.028 0.000 2.574 133 A HA 0.368 4.693 4.320 0.008 0.000 0.283 133 A C 1.536 179.157 177.584 0.060 0.000 1.270 133 A CA 0.151 52.211 52.037 0.038 0.000 0.945 133 A CB -0.403 18.617 19.000 0.033 0.000 1.127 133 A HN 0.433 nan 8.150 nan 0.000 0.522 134 R N 0.457 121.007 120.500 0.083 0.000 2.103 134 R HA -0.196 4.148 4.340 0.008 0.000 0.242 134 R C 1.000 177.331 176.300 0.052 0.000 1.142 134 R CA 2.194 58.352 56.100 0.098 0.000 0.960 134 R CB -0.103 30.268 30.300 0.118 0.000 0.858 134 R HN 0.449 nan 8.270 nan 0.000 0.439 135 D N 0.285 120.708 120.400 0.039 0.000 2.144 135 D HA -0.142 4.503 4.640 0.008 0.000 0.199 135 D C 1.376 177.700 176.300 0.040 0.000 0.984 135 D CA 1.233 55.250 54.000 0.029 0.000 0.834 135 D CB -0.301 40.511 40.800 0.020 0.000 0.955 135 D HN 0.287 nan 8.370 nan 0.000 0.465 136 D N 0.275 120.702 120.400 0.045 0.000 2.117 136 D HA -0.072 4.573 4.640 0.008 0.000 0.198 136 D C 2.318 178.666 176.300 0.080 0.000 0.982 136 D CA 0.385 54.420 54.000 0.060 0.000 0.828 136 D CB -0.253 40.571 40.800 0.040 0.000 0.967 136 D HN 0.288 nan 8.370 nan 0.000 0.464 137 I N 0.404 120.999 120.570 0.042 0.000 2.142 137 I HA -0.228 3.947 4.170 0.008 0.000 0.240 137 I C 2.467 178.641 176.117 0.095 0.000 1.078 137 I CA 0.645 61.960 61.300 0.026 0.000 1.343 137 I CB -0.326 37.646 38.000 -0.046 0.000 1.046 137 I HN -0.122 nan 8.210 nan 0.000 0.405 138 V N 1.232 121.177 119.914 0.052 0.000 2.287 138 V HA -0.261 3.863 4.120 0.008 0.000 0.248 138 V C 2.589 178.741 176.094 0.096 0.000 1.053 138 V CA 2.337 64.666 62.300 0.048 0.000 1.027 138 V CB -1.471 30.362 31.823 0.016 0.000 0.646 138 V HN 0.608 nan 8.190 nan 0.000 0.447 139 G N -1.732 107.130 108.800 0.103 0.000 2.418 139 G HA2 -0.327 3.637 3.960 0.008 0.000 0.217 139 G HA3 -0.327 3.637 3.960 0.008 0.000 0.217 139 G C 1.387 176.403 174.900 0.193 0.000 1.158 139 G CA 0.778 45.950 45.100 0.119 0.000 0.771 139 G HN 0.643 nan 8.290 nan 0.000 0.545 140 W N 1.759 123.063 121.300 0.007 0.000 2.358 140 W HA 0.100 4.764 4.660 0.007 0.000 0.303 140 W C 2.718 179.219 176.519 -0.028 0.000 1.208 140 W CA 2.036 59.378 57.345 -0.005 0.000 1.274 140 W CB -0.067 29.381 29.460 -0.021 0.000 1.138 140 W HN 0.251 nan 8.180 nan 0.000 0.515 141 A N -0.521 122.404 122.820 0.174 0.000 1.908 141 A HA -0.312 4.013 4.320 0.008 0.000 0.218 141 A C 2.108 179.598 177.584 -0.157 0.000 1.181 141 A CA 1.954 53.957 52.037 -0.056 0.000 0.627 141 A CB -1.595 17.412 19.000 0.011 0.000 0.818 141 A HN 0.619 nan 8.150 nan 0.000 0.445 142 H N -0.049 118.951 119.070 -0.117 0.000 2.319 142 H HA -0.146 4.415 4.556 0.007 0.000 0.299 142 H C 1.247 176.487 175.328 -0.147 0.000 1.092 142 H CA 1.941 57.925 56.048 -0.107 0.000 1.302 142 H CB -0.047 29.684 29.762 -0.051 0.000 1.373 142 H HN 0.419 nan 8.280 nan 0.000 0.497 143 D N 0.365 120.675 120.400 -0.150 0.000 2.144 143 D HA -0.128 4.517 4.640 0.008 0.000 0.200 143 D C 2.364 178.451 176.300 -0.354 0.000 0.978 143 D CA 1.245 55.113 54.000 -0.220 0.000 0.833 143 D CB -0.308 40.394 40.800 -0.164 0.000 0.961 143 D HN 0.430 nan 8.370 nan 0.000 0.470 144 V N 0.119 119.716 119.914 -0.528 0.000 2.427 144 V HA -0.150 3.975 4.120 0.008 0.000 0.248 144 V C 2.109 178.003 176.094 -0.333 0.000 1.051 144 V CA 1.181 63.169 62.300 -0.520 0.000 1.048 144 V CB -0.425 30.955 31.823 -0.739 0.000 0.666 144 V HN -0.009 nan 8.190 nan 0.000 0.456 145 R N 0.992 121.298 120.500 -0.324 0.000 2.120 145 R HA -0.025 4.320 4.340 0.008 0.000 0.234 145 R C 2.450 178.662 176.300 -0.147 0.000 1.123 145 R CA 1.445 57.422 56.100 -0.205 0.000 0.975 145 R CB -0.937 29.233 30.300 -0.216 0.000 0.866 145 R HN 0.651 nan 8.270 nan 0.000 0.446 146 G N 0.275 108.939 108.800 -0.227 0.000 2.534 146 G HA2 -0.134 3.830 3.960 0.008 0.000 0.217 146 G HA3 -0.134 3.830 3.960 0.008 0.000 0.217 146 G C 1.290 176.123 174.900 -0.112 0.000 1.128 146 G CA 0.613 45.610 45.100 -0.171 0.000 0.784 146 G HN 0.386 nan 8.290 nan 0.000 0.542 147 A N -0.631 122.116 122.820 -0.122 0.000 2.195 147 A HA 0.540 4.865 4.320 0.008 0.000 0.210 147 A C 0.898 178.447 177.584 -0.057 0.000 1.165 147 A CA 0.007 51.991 52.037 -0.089 0.000 0.806 147 A CB 0.125 19.055 19.000 -0.116 0.000 0.847 147 A HN 0.239 nan 8.150 nan 0.000 0.482 148 I N 0.000 120.544 120.570 -0.044 0.000 2.984 148 I HA 0.000 4.175 4.170 0.008 0.000 0.288 148 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 148 I CB 0.000 38.035 38.000 0.058 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494