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 2gya_1_5 DATA FIRST_RESID 2 DATA SEQUENCE ITKDQIIEAV AAMSVMDVVE LISAMEEKFG VSAAAAVAVA AGPVEAAEEK DATA SEQUENCE TEFDVILKAA GANKVAVIKA VRGATGLGLK EAKDLVESAP AALKEGVSKD DATA SEQUENCE DAEALKKALE EAGAEVEVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.009 0.000 1.063 2 I CA 0.000 61.306 61.300 0.009 0.000 1.566 2 I CB 0.000 38.005 38.000 0.009 0.000 1.214 3 T N 3.527 118.085 114.554 0.007 0.000 2.946 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.311 3 T C 1.240 175.943 174.700 0.006 0.000 1.063 3 T CA 0.144 62.247 62.100 0.006 0.000 1.139 3 T CB 0.953 69.823 68.868 0.004 0.000 0.994 3 T HN 0.644 nan 8.240 nan 0.000 0.547 4 K N 2.225 122.629 120.400 0.006 0.000 2.063 4 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 4 K C 1.679 178.280 176.600 0.002 0.000 1.048 4 K CA 1.756 58.046 56.287 0.005 0.000 0.928 4 K CB -0.244 32.260 32.500 0.006 0.000 0.713 4 K HN 0.556 nan 8.250 nan 0.000 0.442 5 D N 0.036 120.437 120.400 0.001 0.000 2.144 5 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 5 D C 1.916 178.216 176.300 -0.001 0.000 0.984 5 D CA 0.892 54.891 54.000 -0.000 0.000 0.834 5 D CB 0.020 40.821 40.800 0.000 0.000 0.955 5 D HN 0.320 nan 8.370 nan 0.000 0.465 6 Q N 0.441 120.241 119.800 0.001 0.000 2.084 6 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 6 Q C 2.612 178.611 176.000 -0.001 0.000 0.978 6 Q CA 0.545 56.349 55.803 0.000 0.000 0.844 6 Q CB -0.176 28.563 28.738 0.002 0.000 0.898 6 Q HN 0.451 nan 8.270 nan 0.000 0.426 7 I N 0.411 120.981 120.570 -0.000 0.000 2.226 7 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 7 I C 2.292 178.405 176.117 -0.006 0.000 1.100 7 I CA 0.931 62.230 61.300 -0.003 0.000 1.374 7 I CB -0.373 37.626 38.000 -0.002 0.000 1.057 7 I HN 0.124 nan 8.210 nan 0.000 0.413 8 I N 0.671 121.237 120.570 -0.006 0.000 2.163 8 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 8 I C 2.652 178.765 176.117 -0.008 0.000 1.085 8 I CA 1.533 62.828 61.300 -0.008 0.000 1.347 8 I CB -0.399 37.597 38.000 -0.007 0.000 1.044 8 I HN 0.244 nan 8.210 nan 0.000 0.408 9 E N 1.484 121.681 120.200 -0.005 0.000 2.072 9 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 9 E C 2.099 178.696 176.600 -0.005 0.000 0.985 9 E CA 1.635 58.032 56.400 -0.005 0.000 0.801 9 E CB -0.198 29.500 29.700 -0.003 0.000 0.750 9 E HN 0.397 nan 8.360 nan 0.000 0.452 10 A N 0.191 123.008 122.820 -0.005 0.000 1.883 10 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 10 A C 2.520 180.100 177.584 -0.007 0.000 1.186 10 A CA 1.856 53.890 52.037 -0.005 0.000 0.624 10 A CB -0.922 18.076 19.000 -0.004 0.000 0.822 10 A HN 0.202 nan 8.150 nan 0.000 0.444 11 V N -0.196 119.712 119.914 -0.010 0.000 2.295 11 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 11 V C 2.505 178.592 176.094 -0.012 0.000 1.049 11 V CA 1.672 63.964 62.300 -0.013 0.000 1.024 11 V CB -1.125 30.688 31.823 -0.018 0.000 0.648 11 V HN 0.591 nan 8.190 nan 0.000 0.447 12 A N -1.001 121.813 122.820 -0.010 0.000 2.426 12 A HA 0.544 4.864 4.320 -0.000 0.000 0.247 12 A C 1.469 179.049 177.584 -0.007 0.000 1.389 12 A CA 0.992 53.024 52.037 -0.009 0.000 1.129 12 A CB -0.589 18.406 19.000 -0.008 0.000 0.928 12 A HN 0.582 nan 8.150 nan 0.000 0.557 13 A N -1.188 121.627 122.820 -0.007 0.000 2.010 13 A HA 0.404 4.724 4.320 -0.000 0.000 0.193 13 A C 0.967 178.548 177.584 -0.005 0.000 1.659 13 A CA -0.057 51.976 52.037 -0.005 0.000 1.175 13 A CB -0.151 18.847 19.000 -0.004 0.000 1.301 13 A HN 0.379 nan 8.150 nan 0.000 0.448 14 M N 1.220 120.816 119.600 -0.007 0.000 1.876 14 M HA 0.216 4.696 4.480 -0.000 0.000 0.216 14 M C 0.774 177.071 176.300 -0.006 0.000 1.334 14 M CA 0.537 55.833 55.300 -0.007 0.000 0.951 14 M CB -0.419 32.176 32.600 -0.009 0.000 1.271 14 M HN 0.510 nan 8.290 nan 0.000 0.414 15 S N -1.257 114.440 115.700 -0.006 0.000 2.568 15 S HA 0.479 4.949 4.470 -0.000 0.000 0.302 15 S C 0.944 175.541 174.600 -0.006 0.000 1.082 15 S CA -1.037 57.160 58.200 -0.005 0.000 1.009 15 S CB 1.540 64.737 63.200 -0.004 0.000 1.069 15 S HN 0.409 nan 8.310 nan 0.000 0.500 16 V N 2.337 122.247 119.914 -0.006 0.000 2.265 16 V HA -0.369 3.751 4.120 -0.000 0.000 0.259 16 V C 2.538 178.628 176.094 -0.007 0.000 1.084 16 V CA 3.013 65.309 62.300 -0.007 0.000 1.076 16 V CB -1.076 30.744 31.823 -0.005 0.000 0.680 16 V HN 0.998 nan 8.190 nan 0.000 0.452 17 M N -0.239 119.358 119.600 -0.005 0.000 2.080 17 M HA -0.261 4.219 4.480 -0.000 0.000 0.260 17 M C 1.860 178.156 176.300 -0.006 0.000 1.068 17 M CA 2.703 58.000 55.300 -0.005 0.000 1.109 17 M CB -0.445 32.153 32.600 -0.003 0.000 1.342 17 M HN 0.422 nan 8.290 nan 0.000 0.405 18 D N -0.344 120.052 120.400 -0.007 0.000 2.106 18 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 18 D C 1.861 178.154 176.300 -0.012 0.000 0.997 18 D CA 1.703 55.699 54.000 -0.008 0.000 0.834 18 D CB -0.520 40.276 40.800 -0.007 0.000 0.956 18 D HN 0.245 nan 8.370 nan 0.000 0.448 19 V N 0.200 120.105 119.914 -0.014 0.000 2.407 19 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 19 V C 2.158 178.239 176.094 -0.022 0.000 1.055 19 V CA 1.264 63.552 62.300 -0.020 0.000 1.049 19 V CB -0.154 31.657 31.823 -0.020 0.000 0.662 19 V HN 0.094 nan 8.190 nan 0.000 0.455 20 V N -0.106 119.798 119.914 -0.016 0.000 2.594 20 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 20 V C 2.300 178.385 176.094 -0.015 0.000 1.069 20 V CA 2.173 64.464 62.300 -0.016 0.000 1.082 20 V CB -0.717 31.100 31.823 -0.011 0.000 0.680 20 V HN 0.665 nan 8.190 nan 0.000 0.469 21 E N -0.253 119.939 120.200 -0.013 0.000 2.158 21 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 21 E C 2.060 178.652 176.600 -0.014 0.000 0.982 21 E CA 0.805 57.199 56.400 -0.009 0.000 0.823 21 E CB -0.091 29.606 29.700 -0.006 0.000 0.766 21 E HN 0.431 nan 8.360 nan 0.000 0.468 22 L N 1.432 122.642 121.223 -0.021 0.000 2.023 22 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 22 L C 2.174 179.013 176.870 -0.052 0.000 1.073 22 L CA 1.331 56.151 54.840 -0.032 0.000 0.745 22 L CB -0.385 41.652 42.059 -0.037 0.000 0.900 22 L HN 0.152 nan 8.230 nan 0.000 0.435 23 I N -1.568 118.969 120.570 -0.054 0.000 2.454 23 I HA -0.152 4.018 4.170 -0.000 0.000 0.254 23 I C 2.386 178.471 176.117 -0.052 0.000 1.156 23 I CA 1.704 62.963 61.300 -0.068 0.000 1.433 23 I CB -1.599 36.368 38.000 -0.054 0.000 1.082 23 I HN 0.342 nan 8.210 nan 0.000 0.432 24 S N 1.509 117.191 115.700 -0.030 0.000 2.377 24 S HA 0.122 4.592 4.470 -0.000 0.000 0.223 24 S C 2.225 176.823 174.600 -0.004 0.000 1.030 24 S CA 0.524 58.716 58.200 -0.014 0.000 0.970 24 S CB -1.072 62.124 63.200 -0.007 0.000 0.830 24 S HN 0.587 nan 8.310 nan 0.000 0.473 25 A N 2.460 125.278 122.820 -0.004 0.000 1.902 25 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 25 A C 2.360 179.965 177.584 0.035 0.000 1.181 25 A CA 1.714 53.761 52.037 0.018 0.000 0.623 25 A CB -0.694 18.316 19.000 0.016 0.000 0.818 25 A HN 0.486 nan 8.150 nan 0.000 0.443 26 M N -0.657 118.925 119.600 -0.029 0.000 2.117 26 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 26 M C 2.040 178.344 176.300 0.007 0.000 1.065 26 M CA 1.795 57.031 55.300 -0.108 0.000 1.114 26 M CB -1.364 31.026 32.600 -0.351 0.000 1.361 26 M HN 0.704 nan 8.290 nan 0.000 0.408 27 E N 0.416 120.613 120.200 -0.005 0.000 2.077 27 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 27 E C 1.881 178.525 176.600 0.073 0.000 0.989 27 E CA 1.542 57.961 56.400 0.031 0.000 0.800 27 E CB 0.113 29.817 29.700 0.007 0.000 0.746 27 E HN 0.369 nan 8.360 nan 0.000 0.452 28 E N 0.715 120.955 120.200 0.067 0.000 2.106 28 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 28 E C 1.786 178.443 176.600 0.095 0.000 0.984 28 E CA 1.343 57.783 56.400 0.066 0.000 0.806 28 E CB -0.022 29.707 29.700 0.048 0.000 0.750 28 E HN 0.027 nan 8.360 nan 0.000 0.458 29 K N -0.578 119.918 120.400 0.159 0.000 1.991 29 K HA 0.060 4.380 4.320 -0.000 0.000 0.208 29 K C 1.860 178.580 176.600 0.201 0.000 1.038 29 K CA 1.598 57.996 56.287 0.186 0.000 0.943 29 K CB -0.796 31.880 32.500 0.292 0.000 0.736 29 K HN 0.175 nan 8.250 nan 0.000 0.440 30 F N -0.165 119.785 119.950 0.000 0.000 2.009 30 F HA 0.151 4.678 4.527 -0.000 0.000 0.293 30 F C 1.326 177.126 175.800 0.000 0.000 1.156 30 F CA 0.993 58.993 58.000 0.000 0.000 1.168 30 F CB -0.253 38.747 39.000 0.000 0.000 0.981 30 F HN 0.354 nan 8.300 nan 0.000 0.475 31 G N -1.271 107.669 108.800 0.234 0.000 2.317 31 G HA2 0.082 4.042 3.960 -0.000 0.000 0.445 31 G HA3 0.082 4.042 3.960 -0.000 0.000 0.445 31 G C 0.072 175.022 174.900 0.083 0.000 1.486 31 G CA -0.516 44.654 45.100 0.117 0.000 0.991 31 G HN 0.469 nan 8.290 nan 0.000 0.660 32 V N -1.408 118.535 119.914 0.049 0.000 2.439 32 V HA -0.091 4.029 4.120 -0.000 0.000 0.253 32 V C 2.526 178.638 176.094 0.030 0.000 1.074 32 V CA 3.200 65.518 62.300 0.029 0.000 1.076 32 V CB -0.749 31.086 31.823 0.020 0.000 0.664 32 V HN 1.470 nan 8.190 nan 0.000 0.461 33 S N 0.259 115.985 115.700 0.043 0.000 2.356 33 S HA 0.144 4.614 4.470 -0.000 0.000 0.219 33 S C 2.091 176.727 174.600 0.060 0.000 1.036 33 S CA 1.241 59.466 58.200 0.042 0.000 0.965 33 S CB -0.277 62.947 63.200 0.039 0.000 0.864 33 S HN 0.938 nan 8.310 nan 0.000 0.471 34 A N 1.614 124.497 122.820 0.104 0.000 1.840 34 A HA 0.400 4.720 4.320 -0.000 0.000 0.214 34 A C 2.380 180.047 177.584 0.138 0.000 1.198 34 A CA 1.499 53.641 52.037 0.175 0.000 0.608 34 A CB -1.496 17.672 19.000 0.281 0.000 0.839 34 A HN 0.790 nan 8.150 nan 0.000 0.443 35 A N -0.172 122.713 122.820 0.108 0.000 2.234 35 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 35 A C 2.241 179.759 177.584 -0.111 0.000 1.167 35 A CA 1.736 53.689 52.037 -0.139 0.000 0.698 35 A CB -0.876 18.072 19.000 -0.088 0.000 0.779 35 A HN 1.023 nan 8.150 nan 0.000 0.475 36 A N 0.333 123.133 122.820 -0.033 0.000 1.865 36 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 36 A C 2.396 179.951 177.584 -0.048 0.000 1.191 36 A CA 1.961 53.980 52.037 -0.030 0.000 0.623 36 A CB -1.141 17.857 19.000 -0.004 0.000 0.826 36 A HN 1.290 nan 8.150 nan 0.000 0.444 37 A N -1.301 121.493 122.820 -0.043 0.000 2.285 37 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 37 A C 1.914 179.451 177.584 -0.079 0.000 1.188 37 A CA 1.776 53.786 52.037 -0.045 0.000 0.707 37 A CB -0.498 18.490 19.000 -0.020 0.000 0.771 37 A HN 0.966 nan 8.150 nan 0.000 0.488 38 V N -2.391 117.452 119.914 -0.119 0.000 3.371 38 V HA 0.357 4.477 4.120 -0.000 0.000 0.246 38 V C 2.012 178.047 176.094 -0.098 0.000 1.303 38 V CA 1.003 63.224 62.300 -0.131 0.000 1.156 38 V CB 0.099 31.788 31.823 -0.223 0.000 0.929 38 V HN 0.452 nan 8.190 nan 0.000 0.459 39 A N -0.102 122.664 122.820 -0.090 0.000 2.263 39 A HA 0.136 4.456 4.320 -0.000 0.000 0.205 39 A C 1.803 179.360 177.584 -0.045 0.000 1.226 39 A CA 1.581 53.581 52.037 -0.062 0.000 0.810 39 A CB -0.379 18.590 19.000 -0.052 0.000 0.784 39 A HN 0.632 nan 8.150 nan 0.000 0.486 40 V N -1.254 118.633 119.914 -0.046 0.000 2.785 40 V HA 0.268 4.388 4.120 -0.000 0.000 0.226 40 V C 2.386 178.462 176.094 -0.030 0.000 1.127 40 V CA 1.342 63.622 62.300 -0.033 0.000 1.193 40 V CB -0.513 31.293 31.823 -0.030 0.000 0.926 40 V HN 0.450 nan 8.190 nan 0.000 0.507 41 A N 0.333 123.133 122.820 -0.033 0.000 2.104 41 A HA -0.149 4.171 4.320 -0.000 0.000 0.223 41 A C 2.232 179.799 177.584 -0.027 0.000 1.164 41 A CA 2.752 54.773 52.037 -0.028 0.000 0.659 41 A CB -1.093 17.889 19.000 -0.030 0.000 0.808 41 A HN 1.098 nan 8.150 nan 0.000 0.465 42 A N -0.689 122.111 122.820 -0.032 0.000 1.824 42 A HA 0.267 4.587 4.320 -0.000 0.000 0.215 42 A C 2.583 180.154 177.584 -0.023 0.000 1.244 42 A CA 1.739 53.758 52.037 -0.029 0.000 0.604 42 A CB -1.711 17.267 19.000 -0.036 0.000 0.900 42 A HN 1.088 nan 8.150 nan 0.000 0.455 43 G N 0.656 109.443 108.800 -0.022 0.000 2.816 43 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.229 43 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.229 43 G C -0.655 174.236 174.900 -0.014 0.000 1.158 43 G CA 1.619 46.709 45.100 -0.017 0.000 0.761 43 G HN 0.511 nan 8.290 nan 0.000 0.636 44 P HA 0.072 nan 4.420 nan 0.000 0.278 44 P C 0.945 178.238 177.300 -0.012 0.000 1.366 44 P CA 0.410 63.503 63.100 -0.013 0.000 0.750 44 P CB -0.579 31.113 31.700 -0.014 0.000 1.271 45 V N -2.409 117.498 119.914 -0.012 0.000 2.670 45 V HA -0.019 4.101 4.120 -0.000 0.000 0.344 45 V C 0.689 176.777 176.094 -0.009 0.000 1.648 45 V CA -0.606 61.688 62.300 -0.011 0.000 1.673 45 V CB -2.119 29.697 31.823 -0.011 0.000 1.382 45 V HN 0.381 nan 8.190 nan 0.000 0.503 46 E N 0.237 120.431 120.200 -0.009 0.000 0.993 46 E HA -0.291 4.059 4.350 -0.000 0.000 0.180 46 E C 1.066 177.663 176.600 -0.006 0.000 0.713 46 E CA 0.732 57.127 56.400 -0.008 0.000 0.414 46 E CB -0.966 28.728 29.700 -0.009 0.000 1.047 46 E HN 0.861 nan 8.360 nan 0.000 0.238 47 A N 1.226 124.043 122.820 -0.005 0.000 2.063 47 A HA 0.425 4.745 4.320 -0.000 0.000 0.211 47 A C 2.126 179.709 177.584 -0.001 0.000 1.177 47 A CA 0.769 52.804 52.037 -0.003 0.000 0.759 47 A CB 0.305 19.303 19.000 -0.003 0.000 0.857 47 A HN 0.633 nan 8.150 nan 0.000 0.468 48 A N -0.303 122.515 122.820 -0.002 0.000 2.127 48 A HA 0.208 4.527 4.320 -0.000 0.000 0.204 48 A C 1.615 179.197 177.584 -0.004 0.000 1.243 48 A CA 0.718 52.755 52.037 -0.000 0.000 0.887 48 A CB -0.099 18.901 19.000 0.000 0.000 0.933 48 A HN 0.416 nan 8.150 nan 0.000 0.479 49 E N 0.721 120.917 120.200 -0.007 0.000 2.118 49 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 49 E C 1.347 177.939 176.600 -0.014 0.000 0.992 49 E CA 1.450 57.843 56.400 -0.012 0.000 0.804 49 E CB -0.150 29.543 29.700 -0.012 0.000 0.741 49 E HN 0.698 nan 8.360 nan 0.000 0.458 50 E N 0.474 120.668 120.200 -0.010 0.000 2.400 50 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 50 E C -0.213 176.384 176.600 -0.004 0.000 1.012 50 E CA -0.025 56.369 56.400 -0.009 0.000 0.875 50 E CB 0.232 29.928 29.700 -0.006 0.000 0.859 50 E HN -0.043 nan 8.360 nan 0.000 0.498 51 K N -0.533 119.867 120.400 -0.000 0.000 1.129 51 K HA -0.177 4.143 4.320 -0.000 0.000 0.768 51 K C -0.036 176.570 176.600 0.011 0.000 1.987 51 K CA 1.599 57.890 56.287 0.008 0.000 1.235 51 K CB -1.147 31.361 32.500 0.013 0.000 2.286 51 K HN 0.300 nan 8.250 nan 0.000 0.408 52 T N -1.659 112.948 114.554 0.089 0.000 4.481 52 T HA 0.550 4.900 4.350 -0.000 0.000 0.211 52 T C -1.243 173.508 174.700 0.086 0.000 0.923 52 T CA -0.135 62.012 62.100 0.078 0.000 1.441 52 T CB -0.311 68.582 68.868 0.042 0.000 0.771 52 T HN 0.528 nan 8.240 nan 0.000 0.586 53 E N 0.477 120.201 120.200 -0.793 0.000 2.980 53 E HA 0.114 4.464 4.350 -0.000 0.000 0.187 53 E C -1.749 174.508 176.600 -0.572 0.000 1.217 53 E CA -0.347 55.310 56.400 -1.238 0.000 0.606 53 E CB -0.895 28.504 29.700 -0.502 0.000 0.753 53 E HN 0.539 nan 8.360 nan 0.000 0.397 54 F N 0.494 120.443 119.950 -0.001 0.000 2.660 54 F HA 0.251 4.778 4.527 -0.000 0.000 0.320 54 F C -0.720 175.079 175.800 -0.001 0.000 1.099 54 F CA -1.121 56.878 58.000 -0.001 0.000 1.061 54 F CB 1.244 40.243 39.000 -0.001 0.000 1.300 54 F HN 0.054 nan 8.300 nan 0.000 0.479 55 D N 0.678 121.163 120.400 0.142 0.000 2.481 55 D HA 0.668 5.308 4.640 -0.000 0.000 0.244 55 D C -1.252 175.092 176.300 0.074 0.000 1.057 55 D CA -0.706 53.346 54.000 0.085 0.000 0.848 55 D CB 2.103 42.928 40.800 0.040 0.000 1.388 55 D HN 0.282 nan 8.370 nan 0.000 0.475 56 V N 2.432 122.380 119.914 0.056 0.000 2.649 56 V HA 0.388 4.508 4.120 -0.000 0.000 0.292 56 V C 0.288 176.399 176.094 0.029 0.000 1.055 56 V CA -0.309 62.015 62.300 0.040 0.000 1.023 56 V CB 0.761 32.602 31.823 0.030 0.000 0.992 56 V HN 0.603 nan 8.190 nan 0.000 0.480 57 I N 4.390 124.975 120.570 0.025 0.000 2.607 57 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 57 I C -1.157 174.968 176.117 0.014 0.000 1.129 57 I CA -0.740 60.571 61.300 0.018 0.000 1.042 57 I CB 2.229 40.240 38.000 0.017 0.000 1.242 57 I HN 0.419 nan 8.210 nan 0.000 0.421 58 L N 7.418 128.648 121.223 0.011 0.000 2.283 58 L HA 0.331 4.671 4.340 -0.000 0.000 0.287 58 L C 0.957 177.832 176.870 0.008 0.000 1.073 58 L CA 0.455 55.300 54.840 0.009 0.000 0.822 58 L CB 0.536 42.599 42.059 0.007 0.000 1.186 58 L HN 0.517 nan 8.230 nan 0.000 0.436 59 K N 3.767 124.171 120.400 0.007 0.000 2.031 59 K HA 0.302 4.622 4.320 -0.000 0.000 0.205 59 K C 0.173 176.776 176.600 0.005 0.000 1.049 59 K CA 1.088 57.379 56.287 0.006 0.000 0.939 59 K CB 0.089 32.593 32.500 0.007 0.000 0.717 59 K HN 0.720 nan 8.250 nan 0.000 0.438 60 A N -1.058 121.765 122.820 0.005 0.000 2.605 60 A HA 0.619 4.939 4.320 -0.000 0.000 0.294 60 A C -0.552 177.034 177.584 0.003 0.000 1.062 60 A CA -0.234 51.805 52.037 0.004 0.000 0.682 60 A CB 1.411 20.413 19.000 0.003 0.000 1.278 60 A HN 0.069 nan 8.150 nan 0.000 0.410 61 A N 0.358 123.179 122.820 0.003 0.000 2.169 61 A HA 0.560 4.880 4.320 -0.000 0.000 0.210 61 A C 1.686 179.271 177.584 0.002 0.000 1.168 61 A CA 1.488 53.526 52.037 0.002 0.000 0.813 61 A CB -0.772 18.229 19.000 0.002 0.000 0.861 61 A HN 2.961 nan 8.150 nan 0.000 0.481 62 G N -0.946 107.855 108.800 0.002 0.000 2.525 62 G HA2 0.055 4.015 3.960 -0.000 0.000 0.248 62 G HA3 0.055 4.015 3.960 -0.000 0.000 0.248 62 G C 1.099 175.999 174.900 0.001 0.000 1.238 62 G CA 0.493 45.594 45.100 0.001 0.000 0.926 62 G HN 1.398 nan 8.290 nan 0.000 0.574 63 A N -0.544 122.277 122.820 0.001 0.000 2.132 63 A HA 0.282 4.602 4.320 -0.000 0.000 0.213 63 A C 1.303 178.888 177.584 0.001 0.000 1.154 63 A CA 1.287 53.324 52.037 0.001 0.000 0.753 63 A CB -0.092 18.909 19.000 0.001 0.000 0.826 63 A HN 0.598 nan 8.150 nan 0.000 0.469 64 N N 0.682 119.382 118.700 0.001 0.000 3.331 64 N HA 0.070 4.810 4.740 -0.000 0.000 0.303 64 N C 0.739 176.250 175.510 0.001 0.000 1.326 64 N CA 0.009 53.060 53.050 0.001 0.000 1.207 64 N CB 0.855 39.343 38.487 0.000 0.000 1.477 64 N HN 0.552 nan 8.380 nan 0.000 0.541 65 K N 0.393 120.794 120.400 0.001 0.000 2.002 65 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 65 K C 1.707 178.307 176.600 0.001 0.000 1.048 65 K CA 1.092 57.380 56.287 0.001 0.000 0.930 65 K CB -0.076 32.425 32.500 0.001 0.000 0.714 65 K HN 0.107 nan 8.250 nan 0.000 0.438 66 V N 1.154 121.068 119.914 0.001 0.000 2.324 66 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 66 V C 2.228 178.323 176.094 0.001 0.000 1.060 66 V CA 2.351 64.651 62.300 0.001 0.000 1.042 66 V CB -0.590 31.234 31.823 0.001 0.000 0.650 66 V HN 0.502 nan 8.190 nan 0.000 0.450 67 A N -0.559 122.262 122.820 0.001 0.000 1.877 67 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 67 A C 2.352 179.937 177.584 0.001 0.000 1.186 67 A CA 2.365 54.402 52.037 0.000 0.000 0.620 67 A CB -0.944 18.056 19.000 0.000 0.000 0.822 67 A HN 0.497 nan 8.150 nan 0.000 0.443 68 V N 0.444 120.358 119.914 0.001 0.000 2.332 68 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 68 V C 2.431 178.526 176.094 0.002 0.000 1.055 68 V CA 2.060 64.361 62.300 0.002 0.000 1.038 68 V CB -0.817 31.007 31.823 0.002 0.000 0.651 68 V HN 0.574 nan 8.190 nan 0.000 0.450 69 I N -0.257 120.314 120.570 0.002 0.000 2.163 69 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 69 I C 2.579 178.697 176.117 0.002 0.000 1.085 69 I CA 1.774 63.075 61.300 0.002 0.000 1.347 69 I CB -0.539 37.462 38.000 0.002 0.000 1.044 69 I HN 0.309 nan 8.210 nan 0.000 0.408 70 K N 1.069 121.470 120.400 0.001 0.000 2.020 70 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 70 K C 2.301 178.902 176.600 0.001 0.000 1.050 70 K CA 1.832 58.120 56.287 0.001 0.000 0.929 70 K CB -0.439 32.061 32.500 0.001 0.000 0.714 70 K HN 0.349 nan 8.250 nan 0.000 0.443 71 A N 1.145 123.965 122.820 0.001 0.000 1.908 71 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 71 A C 2.453 180.038 177.584 0.002 0.000 1.181 71 A CA 1.695 53.733 52.037 0.001 0.000 0.627 71 A CB -0.782 18.218 19.000 0.001 0.000 0.818 71 A HN 0.096 nan 8.150 nan 0.000 0.445 72 V N 0.162 120.077 119.914 0.003 0.000 2.295 72 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 72 V C 2.582 178.678 176.094 0.003 0.000 1.049 72 V CA 2.306 64.609 62.300 0.003 0.000 1.024 72 V CB -0.906 30.919 31.823 0.004 0.000 0.648 72 V HN 0.553 nan 8.190 nan 0.000 0.447 73 R N 0.343 120.844 120.500 0.002 0.000 2.152 73 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 73 R C 2.357 178.659 176.300 0.002 0.000 1.117 73 R CA 1.334 57.435 56.100 0.002 0.000 0.981 73 R CB -0.623 29.678 30.300 0.002 0.000 0.870 73 R HN 0.599 nan 8.270 nan 0.000 0.451 74 G N 0.273 109.074 108.800 0.002 0.000 2.453 74 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 74 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 74 G C 1.426 176.327 174.900 0.002 0.000 1.147 74 G CA 0.512 45.613 45.100 0.002 0.000 0.802 74 G HN 0.359 nan 8.290 nan 0.000 0.535 75 A N 0.863 123.685 122.820 0.003 0.000 1.861 75 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 75 A C 2.623 180.210 177.584 0.005 0.000 1.199 75 A CA 2.415 54.454 52.037 0.004 0.000 0.613 75 A CB -0.887 18.115 19.000 0.004 0.000 0.846 75 A HN 0.425 nan 8.150 nan 0.000 0.446 76 T N -4.349 110.208 114.554 0.005 0.000 2.937 76 T HA 0.351 4.701 4.350 -0.000 0.000 0.260 76 T C 1.596 176.299 174.700 0.004 0.000 1.051 76 T CA 1.452 63.555 62.100 0.005 0.000 1.141 76 T CB -0.281 68.591 68.868 0.006 0.000 0.879 76 T HN 1.749 nan 8.240 nan 0.000 0.459 77 G N 1.314 110.116 108.800 0.004 0.000 2.157 77 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.239 77 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.239 77 G C 0.006 174.907 174.900 0.003 0.000 0.982 77 G CA 0.092 45.194 45.100 0.003 0.000 0.650 77 G HN 0.662 nan 8.290 nan 0.000 0.527 78 L N 0.802 122.027 121.223 0.003 0.000 2.473 78 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 78 L C 1.771 178.642 176.870 0.002 0.000 1.215 78 L CA 0.078 54.920 54.840 0.003 0.000 0.823 78 L CB 0.087 42.148 42.059 0.003 0.000 1.099 78 L HN 0.246 nan 8.230 nan 0.000 0.483 79 G N 0.403 109.204 108.800 0.002 0.000 2.683 79 G HA2 0.164 4.124 3.960 -0.000 0.000 0.260 79 G HA3 0.164 4.124 3.960 -0.000 0.000 0.260 79 G C 0.631 175.532 174.900 0.002 0.000 1.238 79 G CA -0.512 44.589 45.100 0.002 0.000 0.934 79 G HN 0.602 nan 8.290 nan 0.000 0.534 80 L N 0.211 121.435 121.223 0.001 0.000 1.994 80 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 80 L C 2.955 179.826 176.870 0.001 0.000 1.071 80 L CA 2.509 57.350 54.840 0.001 0.000 0.745 80 L CB -0.498 41.562 42.059 0.001 0.000 0.892 80 L HN 0.646 nan 8.230 nan 0.000 0.431 81 K N -0.527 119.874 120.400 0.001 0.000 2.057 81 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 81 K C 1.823 178.424 176.600 0.002 0.000 1.049 81 K CA 1.791 58.078 56.287 0.001 0.000 0.931 81 K CB -0.824 31.677 32.500 0.001 0.000 0.714 81 K HN 0.336 nan 8.250 nan 0.000 0.440 82 E N 1.530 121.732 120.200 0.002 0.000 2.047 82 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 82 E C 2.157 178.759 176.600 0.002 0.000 0.987 82 E CA 1.695 58.096 56.400 0.002 0.000 0.799 82 E CB -0.485 29.216 29.700 0.002 0.000 0.752 82 E HN 0.471 nan 8.360 nan 0.000 0.449 83 A N 1.224 124.045 122.820 0.002 0.000 1.851 83 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 83 A C 2.117 179.703 177.584 0.002 0.000 1.195 83 A CA 2.051 54.089 52.037 0.003 0.000 0.622 83 A CB -0.632 18.369 19.000 0.002 0.000 0.831 83 A HN 0.180 nan 8.150 nan 0.000 0.444 84 K N -0.589 119.812 120.400 0.002 0.000 2.160 84 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 84 K C 1.646 178.247 176.600 0.002 0.000 1.047 84 K CA 1.955 58.243 56.287 0.002 0.000 0.930 84 K CB -0.249 32.252 32.500 0.002 0.000 0.720 84 K HN 0.509 nan 8.250 nan 0.000 0.450 85 D N 0.052 120.453 120.400 0.002 0.000 2.219 85 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 85 D C 1.579 177.880 176.300 0.002 0.000 0.970 85 D CA 0.568 54.569 54.000 0.002 0.000 0.851 85 D CB 0.124 40.925 40.800 0.002 0.000 0.943 85 D HN 0.204 nan 8.370 nan 0.000 0.488 86 L N -0.537 120.688 121.223 0.003 0.000 2.558 86 L HA 0.202 4.542 4.340 -0.000 0.000 0.225 86 L C 1.315 178.187 176.870 0.004 0.000 1.128 86 L CA 0.582 55.424 54.840 0.003 0.000 0.868 86 L CB 0.485 42.547 42.059 0.004 0.000 1.006 86 L HN -0.023 nan 8.230 nan 0.000 0.454 87 V N -1.431 118.484 119.914 0.003 0.000 2.788 87 V HA 0.030 4.150 4.120 -0.000 0.000 0.241 87 V C 2.084 178.179 176.094 0.003 0.000 1.083 87 V CA 0.779 63.081 62.300 0.003 0.000 1.103 87 V CB -0.075 31.750 31.823 0.003 0.000 0.800 87 V HN 0.308 nan 8.190 nan 0.000 0.476 88 E N 1.110 121.312 120.200 0.002 0.000 1.997 88 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 88 E C 2.194 178.795 176.600 0.002 0.000 1.011 88 E CA 1.847 58.249 56.400 0.002 0.000 0.847 88 E CB -0.357 29.344 29.700 0.002 0.000 0.787 88 E HN 0.405 nan 8.360 nan 0.000 0.472 89 S N -0.089 115.613 115.700 0.002 0.000 2.537 89 S HA 0.013 4.483 4.470 -0.000 0.000 0.240 89 S C 0.766 175.368 174.600 0.003 0.000 0.981 89 S CA 0.472 58.673 58.200 0.002 0.000 0.948 89 S CB -0.164 63.037 63.200 0.002 0.000 0.759 89 S HN 0.491 nan 8.310 nan 0.000 0.531 90 A N 1.022 123.844 122.820 0.003 0.000 2.519 90 A HA -0.121 4.199 4.320 -0.000 0.000 0.297 90 A C -1.557 176.029 177.584 0.004 0.000 1.472 90 A CA 0.308 52.347 52.037 0.004 0.000 0.739 90 A CB -1.874 17.128 19.000 0.004 0.000 1.096 90 A HN 0.373 nan 8.150 nan 0.000 0.414 91 P HA 0.251 nan 4.420 nan 0.000 0.274 91 P C 1.298 178.601 177.300 0.005 0.000 1.370 91 P CA 1.410 64.512 63.100 0.004 0.000 0.760 91 P CB -0.314 31.388 31.700 0.003 0.000 1.308 92 A N 0.332 123.155 122.820 0.006 0.000 5.195 92 A HA -0.247 4.073 4.320 -0.000 0.000 0.310 92 A C 1.049 178.639 177.584 0.009 0.000 1.951 92 A CA 0.614 52.656 52.037 0.008 0.000 0.714 92 A CB -2.272 16.732 19.000 0.007 0.000 1.301 92 A HN 0.536 nan 8.150 nan 0.000 0.369 93 A N -0.897 121.929 122.820 0.010 0.000 2.116 93 A HA 0.145 4.465 4.320 -0.000 0.000 0.327 93 A C 1.121 178.712 177.584 0.012 0.000 0.883 93 A CA 1.201 53.245 52.037 0.011 0.000 1.423 93 A CB -0.553 18.452 19.000 0.009 0.000 0.662 93 A HN 2.113 nan 8.150 nan 0.000 0.285 94 L N 1.570 122.801 121.223 0.014 0.000 2.249 94 L HA 0.329 4.669 4.340 -0.000 0.000 0.207 94 L C 0.803 177.682 176.870 0.014 0.000 1.090 94 L CA 2.126 56.974 54.840 0.013 0.000 0.802 94 L CB -0.391 41.676 42.059 0.013 0.000 0.947 94 L HN 0.857 nan 8.230 nan 0.000 0.453 95 K N 0.375 120.786 120.400 0.019 0.000 2.663 95 K HA 0.145 4.465 4.320 -0.000 0.000 0.267 95 K C -1.304 175.314 176.600 0.029 0.000 1.004 95 K CA -0.350 55.949 56.287 0.021 0.000 0.947 95 K CB 0.981 33.492 32.500 0.020 0.000 1.372 95 K HN 0.270 nan 8.250 nan 0.000 0.411 96 E N 1.772 121.989 120.200 0.027 0.000 2.370 96 E HA 0.693 5.043 4.350 -0.000 0.000 0.259 96 E C 0.451 177.072 176.600 0.035 0.000 0.947 96 E CA -0.698 55.722 56.400 0.033 0.000 0.809 96 E CB 1.728 31.439 29.700 0.019 0.000 1.300 96 E HN 0.732 nan 8.360 nan 0.000 0.419 97 G N -0.588 108.235 108.800 0.039 0.000 2.179 97 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 97 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 97 G C 0.323 175.262 174.900 0.065 0.000 0.977 97 G CA 0.293 45.416 45.100 0.038 0.000 0.641 97 G HN 1.024 nan 8.290 nan 0.000 0.533 98 V N -0.268 119.701 119.914 0.091 0.000 2.904 98 V HA 0.868 4.988 4.120 -0.000 0.000 0.305 98 V C 1.055 177.262 176.094 0.188 0.000 1.067 98 V CA 0.066 62.427 62.300 0.101 0.000 1.044 98 V CB 1.337 33.202 31.823 0.070 0.000 1.050 98 V HN 1.355 nan 8.190 nan 0.000 0.475 99 S N 1.856 117.637 115.700 0.134 0.000 2.633 99 S HA 0.229 4.699 4.470 -0.000 0.000 0.257 99 S C 1.018 175.561 174.600 -0.096 0.000 1.265 99 S CA 0.450 58.741 58.200 0.151 0.000 0.980 99 S CB 0.468 63.696 63.200 0.047 0.000 1.017 99 S HN 0.936 nan 8.310 nan 0.000 0.577 100 K N 0.720 120.790 120.400 -0.550 0.000 1.985 100 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 100 K C 1.894 178.209 176.600 -0.475 0.000 1.047 100 K CA 2.061 57.666 56.287 -1.137 0.000 0.932 100 K CB -0.950 30.933 32.500 -1.028 0.000 0.716 100 K HN 0.739 nan 8.250 nan 0.000 0.439 101 D N 0.328 120.565 120.400 -0.272 0.000 2.104 101 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 101 D C 1.199 177.432 176.300 -0.112 0.000 0.994 101 D CA 1.370 55.276 54.000 -0.156 0.000 0.830 101 D CB -0.097 40.644 40.800 -0.099 0.000 0.959 101 D HN 0.260 nan 8.370 nan 0.000 0.452 102 D N 0.428 120.776 120.400 -0.087 0.000 2.077 102 D HA -0.136 4.504 4.640 -0.000 0.000 0.193 102 D C 2.033 178.309 176.300 -0.040 0.000 0.989 102 D CA 1.530 55.504 54.000 -0.043 0.000 0.831 102 D CB -0.486 40.306 40.800 -0.012 0.000 0.979 102 D HN 0.264 nan 8.370 nan 0.000 0.449 103 A N 0.775 123.572 122.820 -0.038 0.000 2.032 103 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 103 A C 2.065 179.626 177.584 -0.039 0.000 1.165 103 A CA 1.894 53.927 52.037 -0.006 0.000 0.645 103 A CB -0.424 18.614 19.000 0.063 0.000 0.807 103 A HN 0.146 nan 8.150 nan 0.000 0.453 104 E N 0.006 120.150 120.200 -0.094 0.000 2.008 104 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 104 E C 2.189 178.759 176.600 -0.050 0.000 0.986 104 E CA 1.519 57.868 56.400 -0.085 0.000 0.807 104 E CB -0.556 29.070 29.700 -0.123 0.000 0.766 104 E HN 0.418 nan 8.360 nan 0.000 0.450 105 A N 0.712 123.503 122.820 -0.050 0.000 1.978 105 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 105 A C 2.330 179.902 177.584 -0.020 0.000 1.170 105 A CA 1.512 53.530 52.037 -0.032 0.000 0.636 105 A CB -0.891 18.090 19.000 -0.031 0.000 0.810 105 A HN 0.349 nan 8.150 nan 0.000 0.448 106 L N -0.743 120.470 121.223 -0.017 0.000 2.013 106 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 106 L C 2.660 179.527 176.870 -0.004 0.000 1.073 106 L CA 2.174 57.010 54.840 -0.006 0.000 0.753 106 L CB -0.440 41.620 42.059 0.002 0.000 0.890 106 L HN 0.471 nan 8.230 nan 0.000 0.432 107 K N 0.624 121.020 120.400 -0.005 0.000 2.211 107 K HA -0.203 4.117 4.320 -0.000 0.000 0.203 107 K C 1.789 178.385 176.600 -0.006 0.000 1.050 107 K CA 0.906 57.192 56.287 -0.003 0.000 0.945 107 K CB 0.116 32.615 32.500 -0.002 0.000 0.732 107 K HN -0.108 nan 8.250 nan 0.000 0.451 108 K N 0.179 120.573 120.400 -0.010 0.000 2.632 108 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 108 K C 0.322 176.918 176.600 -0.008 0.000 1.023 108 K CA 0.518 56.798 56.287 -0.011 0.000 1.098 108 K CB 0.086 32.577 32.500 -0.015 0.000 0.862 108 K HN 0.249 nan 8.250 nan 0.000 0.504 109 A N -0.932 121.885 122.820 -0.006 0.000 2.606 109 A HA 0.286 4.606 4.320 -0.000 0.000 0.230 109 A C 1.118 178.701 177.584 -0.002 0.000 1.279 109 A CA -0.301 51.734 52.037 -0.004 0.000 1.010 109 A CB 0.189 19.187 19.000 -0.004 0.000 1.271 109 A HN 0.242 nan 8.150 nan 0.000 0.584 110 L N -0.925 120.297 121.223 -0.001 0.000 2.347 110 L HA 0.135 4.475 4.340 -0.000 0.000 0.196 110 L C 2.133 179.003 176.870 0.000 0.000 1.072 110 L CA 0.673 55.513 54.840 0.001 0.000 0.817 110 L CB -0.410 41.650 42.059 0.002 0.000 1.029 110 L HN 0.312 nan 8.230 nan 0.000 0.478 111 E N 0.636 120.836 120.200 -0.000 0.000 2.204 111 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 111 E C 1.808 178.407 176.600 -0.001 0.000 0.990 111 E CA 0.927 57.326 56.400 -0.000 0.000 0.821 111 E CB -0.006 29.693 29.700 -0.001 0.000 0.750 111 E HN 0.463 nan 8.360 nan 0.000 0.477 112 E N 0.559 120.758 120.200 -0.002 0.000 2.153 112 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 112 E C 1.899 178.498 176.600 -0.001 0.000 0.988 112 E CA 0.838 57.237 56.400 -0.002 0.000 0.811 112 E CB -0.034 29.664 29.700 -0.003 0.000 0.746 112 E HN 0.225 nan 8.360 nan 0.000 0.466 113 A N 0.075 122.895 122.820 -0.001 0.000 2.206 113 A HA 0.165 4.485 4.320 -0.000 0.000 0.211 113 A C 1.498 179.082 177.584 0.000 0.000 1.158 113 A CA 0.926 52.963 52.037 -0.000 0.000 0.761 113 A CB -0.154 18.846 19.000 0.000 0.000 0.801 113 A HN 0.319 nan 8.150 nan 0.000 0.473 114 G N -2.223 106.577 108.800 0.000 0.000 2.215 114 G HA2 0.288 4.248 3.960 -0.000 0.000 0.198 114 G HA3 0.288 4.248 3.960 -0.000 0.000 0.198 114 G C -0.032 174.868 174.900 0.001 0.000 1.047 114 G CA 0.069 45.169 45.100 0.000 0.000 0.747 114 G HN 1.584 nan 8.290 nan 0.000 0.495 115 A N -0.338 122.483 122.820 0.001 0.000 2.386 115 A HA 0.829 5.149 4.320 -0.000 0.000 0.311 115 A C -0.085 177.501 177.584 0.003 0.000 1.068 115 A CA -0.260 51.779 52.037 0.002 0.000 0.743 115 A CB 1.386 20.387 19.000 0.003 0.000 1.258 115 A HN 0.565 nan 8.150 nan 0.000 0.429 116 E N 1.983 122.185 120.200 0.003 0.000 2.089 116 E HA 0.488 4.838 4.350 -0.000 0.000 0.284 116 E C -0.927 175.677 176.600 0.006 0.000 1.023 116 E CA -0.246 56.157 56.400 0.004 0.000 0.819 116 E CB 0.708 30.410 29.700 0.004 0.000 1.076 116 E HN 0.431 nan 8.360 nan 0.000 0.396 117 V N 3.796 123.714 119.914 0.006 0.000 2.975 117 V HA 0.455 4.575 4.120 -0.000 0.000 0.318 117 V C -0.220 175.881 176.094 0.012 0.000 1.077 117 V CA -0.653 61.652 62.300 0.009 0.000 1.000 117 V CB 1.780 33.608 31.823 0.009 0.000 1.066 117 V HN 0.786 nan 8.190 nan 0.000 0.452 118 E N 1.143 121.353 120.200 0.016 0.000 2.304 118 E HA 0.618 4.968 4.350 -0.000 0.000 0.277 118 E C -2.229 174.389 176.600 0.030 0.000 0.898 118 E CA -0.510 55.902 56.400 0.021 0.000 0.764 118 E CB 2.379 32.090 29.700 0.017 0.000 1.216 118 E HN 0.377 nan 8.360 nan 0.000 0.419 119 V N 4.118 124.057 119.914 0.042 0.000 2.513 119 V HA 0.442 4.562 4.120 -0.000 0.000 0.299 119 V C 0.044 176.177 176.094 0.065 0.000 1.035 119 V CA -0.702 61.637 62.300 0.064 0.000 0.889 119 V CB 1.610 33.489 31.823 0.093 0.000 0.988 119 V HN 0.680 nan 8.190 nan 0.000 0.440 120 K N 0.000 120.432 120.400 0.053 0.000 2.780 120 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 120 K CA 0.000 56.303 56.287 0.027 0.000 0.838 120 K CB 0.000 32.505 32.500 0.008 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543