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 1vox_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -2.331 112.223 114.554 -0.001 0.000 2.430 6 T HA 0.297 4.647 4.350 -0.000 0.000 0.149 6 T C 0.985 175.685 174.700 -0.001 0.000 0.772 6 T CA -0.267 61.833 62.100 -0.001 0.000 0.802 6 T CB 0.198 69.066 68.868 -0.001 0.000 2.639 6 T HN -0.063 nan 8.240 nan 0.000 0.360 7 I N 1.694 122.263 120.570 -0.000 0.000 2.703 7 I HA 0.316 4.486 4.170 -0.000 0.000 0.259 7 I C 0.064 176.180 176.117 -0.000 0.000 1.151 7 I CA 0.889 62.189 61.300 -0.000 0.000 1.470 7 I CB -1.327 36.673 38.000 -0.000 0.000 1.112 7 I HN 0.485 nan 8.210 nan 0.000 0.437 8 N N 0.782 119.482 118.700 -0.000 0.000 2.673 8 N HA 0.208 4.948 4.740 -0.000 0.000 0.265 8 N C -0.106 175.404 175.510 -0.000 0.000 1.709 8 N CA -0.058 52.992 53.050 -0.000 0.000 0.792 8 N CB 0.521 39.008 38.487 -0.000 0.000 1.286 8 N HN 0.293 nan 8.380 nan 0.000 0.506 9 Q N -1.176 118.623 119.800 -0.000 0.000 1.720 9 Q HA 0.162 4.502 4.340 -0.000 0.000 0.164 9 Q C 0.013 176.013 176.000 -0.000 0.000 0.781 9 Q CA -0.082 55.720 55.803 -0.000 0.000 0.818 9 Q CB -0.611 28.127 28.738 -0.000 0.000 1.228 9 Q HN 0.165 nan 8.270 nan 0.000 0.376 10 L N 0.474 121.697 121.223 -0.000 0.000 2.450 10 L HA -0.070 4.270 4.340 -0.000 0.000 0.224 10 L C 1.748 178.618 176.870 -0.000 0.000 1.149 10 L CA 0.819 55.659 54.840 -0.000 0.000 0.816 10 L CB -0.270 41.788 42.059 -0.000 0.000 0.932 10 L HN 0.171 nan 8.230 nan 0.000 0.449 11 V N -0.995 118.919 119.914 -0.000 0.000 2.575 11 V HA -0.083 4.037 4.120 -0.000 0.000 0.242 11 V C 2.443 178.537 176.094 0.000 0.000 1.045 11 V CA 0.787 63.087 62.300 -0.000 0.000 1.065 11 V CB -0.428 31.395 31.823 0.000 0.000 0.717 11 V HN 0.361 nan 8.190 nan 0.000 0.467 12 R N 1.030 121.530 120.500 0.000 0.000 2.133 12 R HA -0.263 4.077 4.340 -0.000 0.000 0.245 12 R C 1.814 178.114 176.300 0.000 0.000 1.137 12 R CA 1.903 58.003 56.100 0.000 0.000 0.947 12 R CB -0.334 29.966 30.300 0.000 0.000 0.865 12 R HN 0.329 nan 8.270 nan 0.000 0.437 13 K N -1.254 119.146 120.400 -0.000 0.000 2.402 13 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 13 K C 0.529 177.129 176.600 -0.000 0.000 1.056 13 K CA 0.571 56.858 56.287 -0.000 0.000 1.069 13 K CB 1.447 33.947 32.500 -0.000 0.000 0.888 13 K HN 0.409 nan 8.250 nan 0.000 0.546 14 G N 1.658 110.458 108.800 -0.000 0.000 2.583 14 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.292 14 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.292 14 G C -0.621 174.279 174.900 -0.001 0.000 1.203 14 G CA -0.098 45.002 45.100 -0.000 0.000 0.987 14 G HN 0.150 nan 8.290 nan 0.000 0.554 15 R N 0.981 121.481 120.500 -0.001 0.000 2.629 15 R HA 0.355 4.695 4.340 -0.000 0.000 0.275 15 R C 0.698 176.997 176.300 -0.001 0.000 1.719 15 R CA 0.047 56.147 56.100 -0.001 0.000 1.472 15 R CB 0.600 30.899 30.300 -0.001 0.000 1.237 15 R HN 0.864 nan 8.270 nan 0.000 0.589 16 E N 2.521 122.720 120.200 -0.001 0.000 4.421 16 E HA -0.057 4.293 4.350 -0.000 0.000 0.565 16 E C -0.747 175.852 176.600 -0.002 0.000 1.516 16 E CA 0.703 57.103 56.400 -0.001 0.000 3.748 16 E CB 0.498 30.198 29.700 -0.001 0.000 1.150 16 E HN 0.288 nan 8.360 nan 0.000 0.387 17 K N -0.627 119.771 120.400 -0.003 0.000 2.795 17 K HA 0.080 4.400 4.320 -0.000 0.000 0.303 17 K C -1.415 175.182 176.600 -0.005 0.000 1.196 17 K CA -0.327 55.958 56.287 -0.004 0.000 1.033 17 K CB 0.648 33.146 32.500 -0.004 0.000 1.375 17 K HN 0.304 nan 8.250 nan 0.000 0.420 18 V N 2.715 122.626 119.914 -0.005 0.000 2.902 18 V HA -0.172 3.948 4.120 -0.000 0.000 0.297 18 V C 0.562 176.651 176.094 -0.007 0.000 1.230 18 V CA 0.663 62.959 62.300 -0.006 0.000 1.344 18 V CB -0.344 31.474 31.823 -0.008 0.000 0.889 18 V HN 0.585 nan 8.190 nan 0.000 0.515 19 R N 4.098 124.593 120.500 -0.008 0.000 2.229 19 R HA 0.354 4.694 4.340 -0.000 0.000 0.332 19 R C -0.202 176.091 176.300 -0.012 0.000 0.989 19 R CA -0.793 55.302 56.100 -0.009 0.000 0.842 19 R CB 0.866 31.162 30.300 -0.007 0.000 1.119 19 R HN 0.585 nan 8.270 nan 0.000 0.456 20 K N 3.198 123.592 120.400 -0.011 0.000 2.511 20 K HA -0.124 4.196 4.320 -0.000 0.000 0.277 20 K C 0.239 176.829 176.600 -0.016 0.000 1.025 20 K CA 0.966 57.244 56.287 -0.015 0.000 1.112 20 K CB 0.463 32.953 32.500 -0.016 0.000 0.859 20 K HN 0.428 nan 8.250 nan 0.000 0.485 21 K N 0.650 121.038 120.400 -0.019 0.000 2.727 21 K HA 0.136 4.456 4.320 -0.000 0.000 0.299 21 K C 1.243 177.826 176.600 -0.028 0.000 0.996 21 K CA -0.571 55.703 56.287 -0.020 0.000 1.212 21 K CB 0.518 33.007 32.500 -0.019 0.000 1.529 21 K HN 0.422 nan 8.250 nan 0.000 0.646 22 S N -0.770 114.912 115.700 -0.031 0.000 3.142 22 S HA 0.070 4.540 4.470 -0.000 0.000 0.223 22 S C 0.646 175.215 174.600 -0.053 0.000 0.939 22 S CA 0.551 58.726 58.200 -0.042 0.000 0.826 22 S CB -0.029 63.150 63.200 -0.035 0.000 0.823 22 S HN 0.616 nan 8.310 nan 0.000 0.612 23 K N -0.710 119.677 120.400 -0.022 0.000 10.341 23 K HA -0.207 4.113 4.320 -0.000 0.000 0.518 23 K C -0.302 176.268 176.600 -0.051 0.000 0.380 23 K CA 1.952 58.221 56.287 -0.031 0.000 1.946 23 K CB -1.544 30.936 32.500 -0.032 0.000 0.755 23 K HN 0.399 nan 8.250 nan 0.000 1.155 24 V N 2.743 122.618 119.914 -0.065 0.000 2.311 24 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 24 V C -2.423 173.605 176.094 -0.109 0.000 1.022 24 V CA -1.326 60.910 62.300 -0.107 0.000 0.830 24 V CB 1.251 33.008 31.823 -0.110 0.000 1.012 24 V HN 0.082 nan 8.190 nan 0.000 0.452 25 P HA 0.196 nan 4.420 nan 0.000 0.268 25 P C 0.391 177.659 177.300 -0.052 0.000 1.282 25 P CA 0.143 63.207 63.100 -0.060 0.000 0.880 25 P CB 0.929 32.637 31.700 0.013 0.000 0.971 26 A N 4.091 126.893 122.820 -0.031 0.000 2.345 26 A HA 0.179 4.499 4.320 -0.000 0.000 0.225 26 A C 0.799 178.372 177.584 -0.018 0.000 1.243 26 A CA -0.159 51.866 52.037 -0.021 0.000 0.875 26 A CB -0.692 18.261 19.000 -0.077 0.000 0.929 26 A HN 0.506 nan 8.150 nan 0.000 0.502 27 L N -0.577 120.631 121.223 -0.025 0.000 3.533 27 L HA -0.198 4.142 4.340 -0.000 0.000 0.477 27 L C -0.146 176.650 176.870 -0.124 0.000 1.306 27 L CA 1.047 55.796 54.840 -0.153 0.000 0.850 27 L CB -2.226 39.691 42.059 -0.237 0.000 1.654 27 L HN 0.645 nan 8.230 nan 0.000 0.863 28 K N 0.354 120.715 120.400 -0.064 0.000 5.728 28 K HA 0.019 4.339 4.320 -0.000 0.000 0.427 28 K C 1.197 177.768 176.600 -0.048 0.000 1.056 28 K CA 0.946 57.210 56.287 -0.038 0.000 1.274 28 K CB -1.690 30.801 32.500 -0.016 0.000 1.831 28 K HN 1.614 nan 8.250 nan 0.000 0.384 29 G N 2.055 110.824 108.800 -0.053 0.000 2.574 29 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.282 29 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.282 29 G C 0.369 175.213 174.900 -0.094 0.000 1.257 29 G CA 0.667 45.730 45.100 -0.062 0.000 0.956 29 G HN 2.123 nan 8.290 nan 0.000 0.560 30 A N -1.101 121.674 122.820 -0.076 0.000 1.949 30 A HA 0.052 4.372 4.320 -0.000 0.000 0.255 30 A C -0.602 176.856 177.584 -0.210 0.000 1.286 30 A CA 1.726 53.716 52.037 -0.078 0.000 0.755 30 A CB -0.950 18.041 19.000 -0.015 0.000 1.161 30 A HN 0.926 nan 8.150 nan 0.000 0.308 31 P HA 0.202 nan 4.420 nan 0.000 0.259 31 P C -0.447 176.349 177.300 -0.839 0.000 1.307 31 P CA 0.934 63.632 63.100 -0.670 0.000 0.768 31 P CB -0.117 31.077 31.700 -0.842 0.000 1.199 32 F N -0.146 119.804 119.950 -0.001 0.000 2.557 32 F HA 0.586 5.113 4.527 -0.000 0.000 0.316 32 F C 0.395 176.180 175.800 -0.025 0.000 1.141 32 F CA -1.117 56.878 58.000 -0.008 0.000 0.922 32 F CB 2.054 41.056 39.000 0.003 0.000 1.194 32 F HN -0.387 nan 8.300 nan 0.000 0.443 33 R N 2.713 123.287 120.500 0.123 0.000 2.868 33 R HA 0.297 4.637 4.340 -0.000 0.000 0.262 33 R C -1.261 175.038 176.300 -0.002 0.000 1.163 33 R CA -0.824 55.300 56.100 0.039 0.000 1.105 33 R CB 1.486 31.770 30.300 -0.027 0.000 1.270 33 R HN 0.920 nan 8.270 nan 0.000 0.437 34 R N 2.298 122.801 120.500 0.005 0.000 2.491 34 R HA 0.489 4.829 4.340 -0.000 0.000 0.283 34 R C -0.029 176.249 176.300 -0.037 0.000 1.072 34 R CA -0.076 56.010 56.100 -0.024 0.000 1.048 34 R CB 1.046 31.352 30.300 0.009 0.000 0.983 34 R HN 0.572 nan 8.270 nan 0.000 0.450 35 G N 1.114 109.880 108.800 -0.056 0.000 3.209 35 G HA2 0.581 4.541 3.960 -0.000 0.000 0.236 35 G HA3 0.581 4.541 3.960 -0.000 0.000 0.236 35 G C -1.203 173.686 174.900 -0.017 0.000 1.329 35 G CA -0.866 44.205 45.100 -0.048 0.000 1.015 35 G HN 0.429 nan 8.290 nan 0.000 0.571 36 V N -0.964 118.955 119.914 0.007 0.000 2.962 36 V HA 0.425 4.545 4.120 -0.000 0.000 0.313 36 V C 0.243 176.405 176.094 0.113 0.000 1.099 36 V CA -0.960 61.380 62.300 0.065 0.000 0.971 36 V CB 1.302 33.157 31.823 0.054 0.000 1.028 36 V HN 1.007 nan 8.190 nan 0.000 0.430 37 C N 2.108 121.499 119.300 0.152 0.000 2.769 37 C HA 0.547 5.007 4.460 -0.000 0.000 0.296 37 C C 1.681 176.721 174.990 0.083 0.000 1.538 37 C CA 1.010 60.077 59.018 0.080 0.000 2.178 37 C CB 1.020 28.771 27.740 0.017 0.000 2.077 37 C HN 1.102 nan 8.230 nan 0.000 0.648 38 T N -0.889 113.623 114.554 -0.070 0.000 3.606 38 T HA 0.201 4.551 4.350 -0.000 0.000 0.215 38 T C -1.042 173.558 174.700 -0.166 0.000 0.899 38 T CA 0.083 62.109 62.100 -0.122 0.000 1.057 38 T CB 0.084 68.956 68.868 0.007 0.000 1.109 38 T HN 0.512 nan 8.240 nan 0.000 0.341 39 V N 2.881 122.748 119.914 -0.079 0.000 2.532 39 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 39 V C -0.145 175.928 176.094 -0.035 0.000 1.036 39 V CA -0.766 61.495 62.300 -0.065 0.000 0.876 39 V CB 1.957 33.757 31.823 -0.039 0.000 1.012 39 V HN 0.343 nan 8.190 nan 0.000 0.432 40 V N 5.006 124.896 119.914 -0.041 0.000 2.743 40 V HA 0.157 4.277 4.120 -0.000 0.000 0.356 40 V C 1.261 177.345 176.094 -0.016 0.000 1.594 40 V CA 0.389 62.681 62.300 -0.014 0.000 1.652 40 V CB -1.124 30.667 31.823 -0.053 0.000 1.389 40 V HN 0.788 nan 8.190 nan 0.000 0.514 41 R N 0.792 121.288 120.500 -0.007 0.000 2.615 41 R HA 0.467 4.807 4.340 -0.000 0.000 0.178 41 R C -0.197 176.113 176.300 0.016 0.000 0.958 41 R CA 0.090 56.189 56.100 -0.002 0.000 1.275 41 R CB 0.732 31.031 30.300 -0.002 0.000 1.207 41 R HN 0.435 nan 8.270 nan 0.000 0.535 42 T N 0.096 114.661 114.554 0.019 0.000 2.942 42 T HA 0.412 4.762 4.350 -0.000 0.000 0.327 42 T C -1.388 173.328 174.700 0.028 0.000 1.360 42 T CA -0.663 61.456 62.100 0.032 0.000 1.055 42 T CB 2.037 70.922 68.868 0.030 0.000 1.261 42 T HN 0.274 nan 8.240 nan 0.000 0.485 43 V N 1.594 121.529 119.914 0.035 0.000 2.914 43 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 43 V C 0.310 176.418 176.094 0.024 0.000 1.084 43 V CA -1.216 61.099 62.300 0.026 0.000 0.963 43 V CB 2.209 34.048 31.823 0.027 0.000 1.025 43 V HN 1.095 nan 8.190 nan 0.000 0.432 44 T N 1.496 116.060 114.554 0.016 0.000 2.727 44 T HA 0.394 4.744 4.350 -0.000 0.000 0.295 44 T C -2.040 172.665 174.700 0.008 0.000 0.915 44 T CA -1.131 60.976 62.100 0.012 0.000 1.066 44 T CB 0.989 69.863 68.868 0.009 0.000 0.891 44 T HN 0.428 nan 8.240 nan 0.000 0.516 45 P HA 0.084 nan 4.420 nan 0.000 0.286 45 P C 0.879 178.176 177.300 -0.005 0.000 1.394 45 P CA -0.256 62.842 63.100 -0.004 0.000 0.763 45 P CB 0.360 32.055 31.700 -0.009 0.000 1.632 46 K N -0.230 120.164 120.400 -0.009 0.000 2.952 46 K HA 0.037 4.357 4.320 -0.000 0.000 0.323 46 K C 1.814 178.411 176.600 -0.004 0.000 1.003 46 K CA 0.139 56.422 56.287 -0.007 0.000 1.156 46 K CB -0.092 32.401 32.500 -0.011 0.000 1.339 46 K HN 0.109 nan 8.250 nan 0.000 0.516 47 K N 0.113 120.510 120.400 -0.004 0.000 2.025 47 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 47 K C -0.746 175.852 176.600 -0.002 0.000 1.049 47 K CA 0.949 57.235 56.287 -0.003 0.000 0.933 47 K CB -0.866 31.632 32.500 -0.003 0.000 0.714 47 K HN 0.410 nan 8.250 nan 0.000 0.438 48 P HA -0.005 nan 4.420 nan 0.000 0.232 48 P C -0.506 176.794 177.300 -0.001 0.000 1.170 48 P CA 0.438 63.537 63.100 -0.002 0.000 0.824 48 P CB 0.006 31.705 31.700 -0.003 0.000 0.896 49 N N 1.280 119.978 118.700 -0.003 0.000 2.670 49 N HA 0.029 4.769 4.740 -0.000 0.000 0.296 49 N C 0.774 176.285 175.510 0.002 0.000 1.216 49 N CA -0.178 52.870 53.050 -0.002 0.000 1.123 49 N CB -0.092 38.390 38.487 -0.009 0.000 1.459 49 N HN 0.039 nan 8.380 nan 0.000 0.509 50 S N 0.843 116.546 115.700 0.004 0.000 2.650 50 S HA 0.158 4.628 4.470 -0.000 0.000 0.219 50 S C 0.870 175.476 174.600 0.011 0.000 0.960 50 S CA -0.477 57.727 58.200 0.007 0.000 0.925 50 S CB 0.019 63.222 63.200 0.006 0.000 0.775 50 S HN 0.564 nan 8.310 nan 0.000 0.525 51 A N 0.866 123.694 122.820 0.013 0.000 2.310 51 A HA 0.568 4.888 4.320 -0.000 0.000 0.260 51 A C -0.163 177.437 177.584 0.027 0.000 1.112 51 A CA -0.258 51.791 52.037 0.020 0.000 0.804 51 A CB 0.188 19.201 19.000 0.022 0.000 1.081 51 A HN 0.534 nan 8.150 nan 0.000 0.499 52 L N 0.111 121.356 121.223 0.036 0.000 2.307 52 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 52 L C -0.166 176.748 176.870 0.074 0.000 1.023 52 L CA -0.470 54.397 54.840 0.045 0.000 0.810 52 L CB 1.402 43.484 42.059 0.037 0.000 1.231 52 L HN 0.634 nan 8.230 nan 0.000 0.423 53 R N 2.184 122.738 120.500 0.090 0.000 2.468 53 R HA 0.288 4.628 4.340 -0.000 0.000 0.302 53 R C -1.141 175.239 176.300 0.134 0.000 1.041 53 R CA -0.883 55.314 56.100 0.162 0.000 0.899 53 R CB 1.041 31.457 30.300 0.194 0.000 1.167 53 R HN 0.285 nan 8.270 nan 0.000 0.483 54 K N 1.768 122.227 120.400 0.098 0.000 2.402 54 K HA 0.317 4.637 4.320 -0.000 0.000 0.285 54 K C -0.384 176.227 176.600 0.017 0.000 1.054 54 K CA -0.080 56.245 56.287 0.062 0.000 1.001 54 K CB 0.639 33.203 32.500 0.108 0.000 0.946 54 K HN 0.162 nan 8.250 nan 0.000 0.473 55 V N 0.806 120.743 119.914 0.038 0.000 3.078 55 V HA 0.868 4.988 4.120 -0.000 0.000 0.311 55 V C -0.843 175.264 176.094 0.021 0.000 1.138 55 V CA -1.208 61.108 62.300 0.027 0.000 1.007 55 V CB 2.180 34.052 31.823 0.081 0.000 1.045 55 V HN 0.785 nan 8.190 nan 0.000 0.432 56 A N 1.700 124.529 122.820 0.014 0.000 2.486 56 A HA 0.785 5.105 4.320 -0.000 0.000 0.300 56 A C -0.734 176.863 177.584 0.023 0.000 1.048 56 A CA -0.788 51.256 52.037 0.013 0.000 0.696 56 A CB 1.731 20.733 19.000 0.003 0.000 1.278 56 A HN 0.599 nan 8.150 nan 0.000 0.405 57 K N 0.182 120.598 120.400 0.027 0.000 2.187 57 K HA 0.510 4.830 4.320 -0.000 0.000 0.247 57 K C -0.227 176.394 176.600 0.035 0.000 1.019 57 K CA 0.031 56.341 56.287 0.039 0.000 0.893 57 K CB 0.930 33.457 32.500 0.044 0.000 1.025 57 K HN 0.508 nan 8.250 nan 0.000 0.500 58 V N 0.973 120.903 119.914 0.027 0.000 2.962 58 V HA 0.483 4.603 4.120 -0.000 0.000 0.313 58 V C -0.664 175.440 176.094 0.018 0.000 1.099 58 V CA -1.050 61.254 62.300 0.006 0.000 0.971 58 V CB 2.091 33.873 31.823 -0.069 0.000 1.028 58 V HN 0.650 nan 8.190 nan 0.000 0.430 59 R N 2.403 122.913 120.500 0.017 0.000 2.473 59 R HA 0.641 4.981 4.340 -0.000 0.000 0.303 59 R C -1.252 175.047 176.300 -0.002 0.000 1.002 59 R CA -0.313 55.797 56.100 0.017 0.000 0.884 59 R CB 0.729 31.037 30.300 0.013 0.000 1.173 59 R HN 0.597 nan 8.270 nan 0.000 0.464 60 L N 1.811 123.039 121.223 0.008 0.000 2.569 60 L HA 0.385 4.725 4.340 -0.000 0.000 0.247 60 L C 1.947 178.828 176.870 0.018 0.000 1.135 60 L CA 0.080 54.918 54.840 -0.004 0.000 0.812 60 L CB 0.782 42.825 42.059 -0.027 0.000 1.431 60 L HN 0.916 nan 8.230 nan 0.000 0.499 61 T N -2.769 111.794 114.554 0.015 0.000 2.720 61 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 61 T C 1.823 176.550 174.700 0.046 0.000 1.037 61 T CA 1.731 63.845 62.100 0.023 0.000 1.144 61 T CB -0.420 68.460 68.868 0.021 0.000 0.864 61 T HN 0.635 nan 8.240 nan 0.000 0.444 62 S N 1.489 117.240 115.700 0.084 0.000 2.335 62 S HA 0.372 4.842 4.470 -0.000 0.000 0.217 62 S C 1.805 176.481 174.600 0.126 0.000 1.032 62 S CA 0.522 58.807 58.200 0.141 0.000 0.985 62 S CB -1.087 62.289 63.200 0.292 0.000 0.896 62 S HN 1.715 nan 8.310 nan 0.000 0.445 63 G N 0.283 109.191 108.800 0.180 0.000 2.756 63 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.151 63 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.151 63 G C -0.648 174.317 174.900 0.110 0.000 1.071 63 G CA -0.701 44.461 45.100 0.104 0.000 0.881 63 G HN 0.364 nan 8.290 nan 0.000 0.517 64 Y N 0.691 120.980 120.300 -0.018 0.000 2.310 64 Y HA 0.411 4.961 4.550 -0.000 0.000 0.326 64 Y C 1.273 177.174 175.900 0.001 0.000 1.151 64 Y CA -0.694 57.403 58.100 -0.004 0.000 1.195 64 Y CB 0.933 39.392 38.460 -0.002 0.000 1.210 64 Y HN 0.313 nan 8.280 nan 0.000 0.483 65 E N 3.340 123.612 120.200 0.120 0.000 1.833 65 E HA 0.213 4.563 4.350 -0.000 0.000 0.258 65 E C -0.641 176.041 176.600 0.136 0.000 1.257 65 E CA -0.108 56.346 56.400 0.090 0.000 1.003 65 E CB -0.156 29.577 29.700 0.054 0.000 1.068 65 E HN 0.426 nan 8.360 nan 0.000 0.422 66 V N -0.174 119.807 119.914 0.112 0.000 3.158 66 V HA 0.719 4.839 4.120 -0.000 0.000 0.311 66 V C -0.040 176.108 176.094 0.089 0.000 1.181 66 V CA -0.834 61.538 62.300 0.120 0.000 1.054 66 V CB 2.334 34.164 31.823 0.012 0.000 1.085 66 V HN 0.368 nan 8.190 nan 0.000 0.446 67 T N -0.635 114.002 114.554 0.138 0.000 2.816 67 T HA 0.941 5.291 4.350 -0.000 0.000 0.299 67 T C -0.602 174.195 174.700 0.161 0.000 1.230 67 T CA -0.236 61.932 62.100 0.112 0.000 1.007 67 T CB 1.706 70.636 68.868 0.104 0.000 1.289 67 T HN 1.895 nan 8.240 nan 0.000 0.508 68 A N 0.912 123.794 122.820 0.105 0.000 2.532 68 A HA 0.604 4.924 4.320 -0.000 0.000 0.296 68 A C -1.494 176.127 177.584 0.062 0.000 1.058 68 A CA -0.821 51.287 52.037 0.119 0.000 0.729 68 A CB 0.701 19.756 19.000 0.091 0.000 1.285 68 A HN 0.820 nan 8.150 nan 0.000 0.396 69 Y N 2.285 122.505 120.300 -0.132 0.000 2.683 69 Y HA 0.429 4.979 4.550 -0.000 0.000 0.340 69 Y C -0.095 175.760 175.900 -0.075 0.000 1.245 69 Y CA 0.166 58.166 58.100 -0.167 0.000 1.485 69 Y CB 0.285 38.519 38.460 -0.377 0.000 1.328 69 Y HN 0.501 nan 8.280 nan 0.000 0.603 70 I N 8.692 128.727 120.570 -0.892 0.000 2.420 70 I HA 0.277 4.447 4.170 -0.000 0.000 0.282 70 I C -2.152 173.329 176.117 -1.060 0.000 1.019 70 I CA -2.129 58.730 61.300 -0.736 0.000 1.130 70 I CB 1.430 39.168 38.000 -0.436 0.000 1.262 70 I HN 0.505 nan 8.210 nan 0.000 0.454 71 P HA 0.298 nan 4.420 nan 0.000 0.275 71 P C 0.130 177.236 177.300 -0.324 0.000 1.270 71 P CA 0.324 63.185 63.100 -0.397 0.000 0.791 71 P CB 0.827 32.470 31.700 -0.095 0.000 1.089 72 G N 0.249 108.956 108.800 -0.155 0.000 2.697 72 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 72 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 72 G C -0.018 174.854 174.900 -0.047 0.000 1.179 72 G CA -0.424 44.601 45.100 -0.124 0.000 0.765 72 G HN 0.534 nan 8.290 nan 0.000 0.649 73 E N 0.394 120.581 120.200 -0.022 0.000 2.496 73 E HA 0.437 4.787 4.350 -0.000 0.000 0.200 73 E C 1.027 177.645 176.600 0.031 0.000 1.016 73 E CA 0.258 56.662 56.400 0.007 0.000 0.962 73 E CB 0.824 30.517 29.700 -0.012 0.000 1.071 73 E HN 2.186 nan 8.360 nan 0.000 0.457 74 G N 2.581 111.425 108.800 0.074 0.000 2.927 74 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.233 74 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.233 74 G C -0.699 174.259 174.900 0.097 0.000 3.757 74 G CA -0.867 44.273 45.100 0.067 0.000 0.546 74 G HN 0.308 nan 8.290 nan 0.000 0.384 75 H N 0.295 119.343 119.070 -0.037 0.000 2.616 75 H HA 0.653 5.209 4.556 -0.000 0.000 0.353 75 H C -0.615 174.696 175.328 -0.029 0.000 1.170 75 H CA -1.181 54.847 56.048 -0.034 0.000 1.212 75 H CB 1.728 31.464 29.762 -0.042 0.000 1.653 75 H HN 0.277 nan 8.280 nan 0.000 0.537 76 N N 3.353 121.992 118.700 -0.100 0.000 2.678 76 N HA 0.253 4.993 4.740 -0.000 0.000 0.231 76 N C -0.898 174.548 175.510 -0.107 0.000 1.038 76 N CA -0.399 52.565 53.050 -0.144 0.000 0.932 76 N CB 1.235 39.689 38.487 -0.055 0.000 1.176 76 N HN 0.477 nan 8.380 nan 0.000 0.511 77 L N 1.272 122.371 121.223 -0.206 0.000 2.381 77 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 77 L C 0.511 177.332 176.870 -0.081 0.000 0.997 77 L CA -0.809 53.990 54.840 -0.068 0.000 0.818 77 L CB 2.457 44.549 42.059 0.056 0.000 1.310 77 L HN 0.531 nan 8.230 nan 0.000 0.416 78 Q N 1.068 120.843 119.800 -0.042 0.000 2.173 78 Q HA 0.211 4.551 4.340 -0.000 0.000 0.186 78 Q C 0.482 176.426 176.000 -0.093 0.000 1.018 78 Q CA -0.549 55.220 55.803 -0.057 0.000 1.064 78 Q CB 0.880 29.601 28.738 -0.028 0.000 1.130 78 Q HN 0.637 nan 8.270 nan 0.000 0.553 79 E N -0.564 119.546 120.200 -0.150 0.000 2.160 79 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 79 E C -0.370 175.873 176.600 -0.594 0.000 0.991 79 E CA 0.896 57.082 56.400 -0.356 0.000 0.810 79 E CB 0.298 29.763 29.700 -0.392 0.000 0.742 79 E HN 0.413 nan 8.360 nan 0.000 0.466 80 H N -1.097 117.977 119.070 0.006 0.000 2.966 80 H HA 0.312 4.868 4.556 -0.000 0.000 0.347 80 H C -0.696 174.640 175.328 0.014 0.000 1.048 80 H CA -0.160 55.893 56.048 0.008 0.000 1.295 80 H CB 1.686 31.453 29.762 0.007 0.000 1.744 80 H HN 0.124 nan 8.280 nan 0.000 0.513 81 S N 1.267 117.051 115.700 0.139 0.000 2.755 81 S HA 0.707 5.177 4.470 -0.000 0.000 0.286 81 S C -1.266 173.374 174.600 0.067 0.000 1.207 81 S CA -0.714 57.541 58.200 0.091 0.000 0.892 81 S CB 1.756 65.000 63.200 0.072 0.000 1.240 81 S HN 0.219 nan 8.310 nan 0.000 0.525 82 V N 0.093 120.046 119.914 0.065 0.000 3.007 82 V HA 1.015 5.135 4.120 -0.000 0.000 0.311 82 V C -0.748 175.342 176.094 -0.007 0.000 1.120 82 V CA -0.429 61.892 62.300 0.035 0.000 0.980 82 V CB 1.479 33.368 31.823 0.109 0.000 1.033 82 V HN 1.167 nan 8.190 nan 0.000 0.429 83 V N 2.989 122.738 119.914 -0.276 0.000 3.307 83 V HA 0.454 4.574 4.120 -0.000 0.000 0.283 83 V C -1.603 173.920 176.094 -0.951 0.000 1.618 83 V CA -0.741 61.255 62.300 -0.507 0.000 1.052 83 V CB 2.261 33.988 31.823 -0.161 0.000 1.200 83 V HN 0.878 nan 8.190 nan 0.000 0.468 84 L N 4.617 125.310 121.223 -0.883 0.000 2.704 84 L HA 0.328 4.668 4.340 -0.000 0.000 0.279 84 L C 0.040 176.782 176.870 -0.213 0.000 1.147 84 L CA 1.118 55.667 54.840 -0.485 0.000 0.994 84 L CB -0.778 41.267 42.059 -0.024 0.000 1.332 84 L HN 0.433 nan 8.230 nan 0.000 0.471 85 I N 5.134 125.596 120.570 -0.180 0.000 2.886 85 I HA 0.303 4.473 4.170 -0.000 0.000 0.299 85 I C 1.201 177.354 176.117 0.061 0.000 1.044 85 I CA -0.208 61.065 61.300 -0.045 0.000 1.310 85 I CB 0.697 38.671 38.000 -0.044 0.000 1.441 85 I HN 0.708 nan 8.210 nan 0.000 0.578 86 R N 1.862 122.429 120.500 0.111 0.000 2.676 86 R HA 0.392 4.732 4.340 -0.000 0.000 0.241 86 R C 0.776 177.165 176.300 0.148 0.000 0.964 86 R CA 0.307 56.493 56.100 0.143 0.000 1.054 86 R CB 0.122 30.497 30.300 0.125 0.000 1.603 86 R HN 0.857 nan 8.270 nan 0.000 0.577 87 G N 0.752 109.685 108.800 0.222 0.000 2.552 87 G HA2 0.132 4.092 3.960 -0.000 0.000 0.265 87 G HA3 0.132 4.092 3.960 -0.000 0.000 0.265 87 G C 0.458 175.446 174.900 0.146 0.000 1.234 87 G CA 0.064 45.342 45.100 0.296 0.000 0.944 87 G HN 1.343 nan 8.290 nan 0.000 0.568 88 G N -1.692 107.105 108.800 -0.005 0.000 2.781 88 G HA2 0.350 4.310 3.960 -0.000 0.000 0.683 88 G HA3 0.350 4.310 3.960 -0.000 0.000 0.683 88 G C -0.431 174.399 174.900 -0.117 0.000 1.390 88 G CA 0.776 45.782 45.100 -0.157 0.000 0.850 88 G HN 1.386 nan 8.290 nan 0.000 0.557 89 R N -1.116 119.297 120.500 -0.146 0.000 2.795 89 R HA 0.792 5.132 4.340 -0.000 0.000 0.275 89 R C -1.083 175.270 176.300 0.088 0.000 0.981 89 R CA -0.725 55.403 56.100 0.047 0.000 0.917 89 R CB 2.145 32.408 30.300 -0.062 0.000 1.202 89 R HN 0.855 nan 8.270 nan 0.000 0.469 90 V N 2.766 122.812 119.914 0.220 0.000 2.841 90 V HA 0.182 4.302 4.120 -0.000 0.000 0.310 90 V C 0.569 176.677 176.094 0.023 0.000 1.090 90 V CA -0.632 61.734 62.300 0.110 0.000 0.930 90 V CB 2.255 34.198 31.823 0.201 0.000 1.014 90 V HN 0.669 nan 8.190 nan 0.000 0.425 91 K N 2.228 122.624 120.400 -0.006 0.000 2.504 91 K HA -0.080 4.240 4.320 -0.000 0.000 0.195 91 K C 1.598 178.183 176.600 -0.025 0.000 1.036 91 K CA 1.176 57.453 56.287 -0.017 0.000 0.984 91 K CB -0.221 32.268 32.500 -0.018 0.000 0.788 91 K HN 0.755 nan 8.250 nan 0.000 0.488 92 D N 0.087 120.462 120.400 -0.041 0.000 2.157 92 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 92 D C -0.188 176.092 176.300 -0.032 0.000 1.004 92 D CA 1.178 55.148 54.000 -0.050 0.000 0.854 92 D CB 0.263 41.008 40.800 -0.091 0.000 0.936 92 D HN 0.195 nan 8.370 nan 0.000 0.446 93 L N -0.352 120.854 121.223 -0.029 0.000 2.513 93 L HA 0.327 4.667 4.340 -0.000 0.000 0.261 93 L C -2.397 174.468 176.870 -0.008 0.000 0.945 93 L CA -1.807 53.025 54.840 -0.014 0.000 0.848 93 L CB 2.609 44.664 42.059 -0.007 0.000 1.334 93 L HN -0.220 nan 8.230 nan 0.000 0.407 94 P HA 0.270 nan 4.420 nan 0.000 0.272 94 P C 0.680 177.986 177.300 0.011 0.000 1.254 94 P CA 0.723 63.824 63.100 0.002 0.000 0.795 94 P CB 0.745 32.447 31.700 0.003 0.000 1.022 95 G N -1.444 107.366 108.800 0.017 0.000 4.655 95 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 95 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 95 G C 0.073 175.002 174.900 0.050 0.000 1.403 95 G CA 0.290 45.410 45.100 0.034 0.000 0.931 95 G HN 0.606 nan 8.290 nan 0.000 0.654 96 V N 1.472 121.414 119.914 0.047 0.000 2.763 96 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 96 V C 1.335 177.448 176.094 0.032 0.000 1.059 96 V CA 1.611 63.952 62.300 0.070 0.000 1.138 96 V CB 1.290 33.141 31.823 0.046 0.000 0.940 96 V HN 0.602 nan 8.190 nan 0.000 0.489 97 R N 1.706 122.232 120.500 0.043 0.000 2.527 97 R HA 0.341 4.681 4.340 -0.000 0.000 0.402 97 R C -1.194 174.849 176.300 -0.429 0.000 0.933 97 R CA -0.128 55.844 56.100 -0.214 0.000 1.171 97 R CB 0.629 30.694 30.300 -0.392 0.000 1.612 97 R HN 0.727 nan 8.270 nan 0.000 0.546 98 Y N -1.476 118.889 120.300 0.108 0.000 2.638 98 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 98 Y C 0.065 176.099 175.900 0.223 0.000 1.084 98 Y CA -1.252 56.965 58.100 0.195 0.000 1.068 98 Y CB 1.319 39.833 38.460 0.090 0.000 1.294 98 Y HN -0.089 nan 8.280 nan 0.000 0.480 99 H N -0.129 119.087 119.070 0.242 0.000 2.907 99 H HA 0.819 5.375 4.556 -0.000 0.000 0.361 99 H C -1.012 174.402 175.328 0.144 0.000 1.194 99 H CA -0.979 55.203 56.048 0.223 0.000 1.152 99 H CB 1.726 31.614 29.762 0.210 0.000 1.867 99 H HN 0.505 nan 8.280 nan 0.000 0.561 100 I N -0.336 120.362 120.570 0.213 0.000 3.264 100 I HA 0.518 4.688 4.170 -0.000 0.000 0.315 100 I C -1.002 175.149 176.117 0.057 0.000 1.154 100 I CA -1.236 60.109 61.300 0.076 0.000 0.962 100 I CB 2.632 40.615 38.000 -0.028 0.000 1.265 100 I HN 0.128 nan 8.210 nan 0.000 0.463 101 V N 2.458 122.382 119.914 0.017 0.000 2.462 101 V HA 0.385 4.505 4.120 -0.000 0.000 0.288 101 V C -0.022 176.076 176.094 0.007 0.000 1.020 101 V CA -0.745 61.576 62.300 0.036 0.000 0.857 101 V CB 1.435 33.301 31.823 0.072 0.000 1.013 101 V HN 0.643 nan 8.190 nan 0.000 0.431 102 R N 2.156 122.648 120.500 -0.013 0.000 2.873 102 R HA 0.499 4.839 4.340 -0.000 0.000 0.267 102 R C 1.043 177.382 176.300 0.064 0.000 1.009 102 R CA 0.938 57.034 56.100 -0.007 0.000 1.152 102 R CB 0.270 30.544 30.300 -0.042 0.000 1.047 102 R HN 1.005 nan 8.270 nan 0.000 0.470 103 G N -0.610 108.247 108.800 0.094 0.000 2.520 103 G HA2 0.050 4.010 3.960 -0.000 0.000 0.067 103 G HA3 0.050 4.010 3.960 -0.000 0.000 0.067 103 G C -0.336 174.660 174.900 0.160 0.000 0.977 103 G CA -0.257 44.923 45.100 0.133 0.000 1.152 103 G HN 0.382 nan 8.290 nan 0.000 0.479 104 V N 0.007 120.056 119.914 0.225 0.000 5.419 104 V HA 0.570 4.690 4.120 -0.000 0.000 0.270 104 V C 1.173 177.437 176.094 0.283 0.000 1.335 104 V CA 0.871 63.246 62.300 0.125 0.000 0.646 104 V CB -1.142 30.606 31.823 -0.125 0.000 1.265 104 V HN 1.180 nan 8.190 nan 0.000 0.359 105 Y N -1.087 119.219 120.300 0.010 0.000 2.658 105 Y HA -0.267 4.283 4.550 -0.000 0.000 0.455 105 Y C 0.861 176.771 175.900 0.016 0.000 1.562 105 Y CA 0.810 58.917 58.100 0.012 0.000 1.748 105 Y CB -1.268 37.200 38.460 0.014 0.000 1.846 105 Y HN 0.634 nan 8.280 nan 0.000 0.407 106 D N 1.262 121.791 120.400 0.215 0.000 2.538 106 D HA 0.522 5.162 4.640 -0.000 0.000 0.234 106 D C -0.421 175.943 176.300 0.105 0.000 1.191 106 D CA 0.988 55.061 54.000 0.121 0.000 0.828 106 D CB -0.690 40.168 40.800 0.097 0.000 0.981 106 D HN 0.763 nan 8.370 nan 0.000 0.490 107 A N -0.425 122.467 122.820 0.120 0.000 2.469 107 A HA 0.779 5.099 4.320 -0.000 0.000 0.299 107 A C -0.425 177.217 177.584 0.098 0.000 1.098 107 A CA -0.559 51.536 52.037 0.096 0.000 0.737 107 A CB 1.287 20.329 19.000 0.071 0.000 1.312 107 A HN 0.172 nan 8.150 nan 0.000 0.414 108 A N 0.417 123.305 122.820 0.113 0.000 2.524 108 A HA 0.515 4.835 4.320 -0.000 0.000 0.250 108 A C 0.768 178.396 177.584 0.073 0.000 1.078 108 A CA 0.633 52.735 52.037 0.107 0.000 0.761 108 A CB -0.495 18.607 19.000 0.170 0.000 1.012 108 A HN 1.808 nan 8.150 nan 0.000 0.500 109 G N 0.790 109.627 108.800 0.061 0.000 2.462 109 G HA2 0.493 4.453 3.960 -0.000 0.000 0.319 109 G HA3 0.493 4.453 3.960 -0.000 0.000 0.319 109 G C -0.148 174.767 174.900 0.026 0.000 1.171 109 G CA -0.644 44.485 45.100 0.048 0.000 0.920 109 G HN 0.824 nan 8.290 nan 0.000 0.499 110 V N 0.717 120.640 119.914 0.015 0.000 2.694 110 V HA 0.119 4.239 4.120 -0.000 0.000 0.306 110 V C 0.459 176.547 176.094 -0.010 0.000 1.054 110 V CA 0.555 62.844 62.300 -0.019 0.000 1.161 110 V CB 0.317 32.124 31.823 -0.026 0.000 0.916 110 V HN 0.672 nan 8.190 nan 0.000 0.490 111 K N 2.146 122.527 120.400 -0.032 0.000 2.443 111 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 111 K C -1.044 175.533 176.600 -0.039 0.000 0.972 111 K CA -1.057 55.219 56.287 -0.019 0.000 0.833 111 K CB 1.552 34.050 32.500 -0.003 0.000 1.317 111 K HN 0.612 nan 8.250 nan 0.000 0.441 112 D N 1.976 122.362 120.400 -0.023 0.000 3.908 112 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 112 D C -1.004 175.267 176.300 -0.048 0.000 1.091 112 D CA 1.063 55.048 54.000 -0.025 0.000 1.147 112 D CB -0.119 40.666 40.800 -0.023 0.000 0.857 112 D HN 0.331 nan 8.370 nan 0.000 0.410 113 R N 0.943 121.427 120.500 -0.027 0.000 2.739 113 R HA 0.478 4.818 4.340 -0.000 0.000 0.271 113 R C 0.049 176.369 176.300 0.033 0.000 1.010 113 R CA -0.710 55.375 56.100 -0.025 0.000 0.897 113 R CB 1.383 31.646 30.300 -0.062 0.000 1.236 113 R HN 0.001 nan 8.270 nan 0.000 0.466 114 K N 0.743 121.176 120.400 0.056 0.000 3.054 114 K HA 0.361 4.681 4.320 -0.000 0.000 0.203 114 K C -0.045 176.601 176.600 0.077 0.000 1.126 114 K CA -0.089 56.233 56.287 0.059 0.000 1.023 114 K CB 1.217 33.739 32.500 0.036 0.000 0.722 114 K HN 0.368 nan 8.250 nan 0.000 0.441 115 K N -0.741 119.733 120.400 0.123 0.000 2.974 115 K HA 0.322 4.642 4.320 -0.000 0.000 0.295 115 K C -0.304 176.358 176.600 0.102 0.000 1.620 115 K CA -0.608 55.745 56.287 0.109 0.000 1.124 115 K CB 0.267 32.837 32.500 0.117 0.000 3.020 115 K HN -0.083 nan 8.250 nan 0.000 0.895 116 S N 1.666 117.424 115.700 0.097 0.000 2.566 116 S HA 0.067 4.537 4.470 -0.000 0.000 0.280 116 S C 0.435 174.981 174.600 -0.090 0.000 1.343 116 S CA 0.476 58.616 58.200 -0.100 0.000 1.036 116 S CB 0.320 63.288 63.200 -0.386 0.000 0.866 116 S HN 0.298 nan 8.310 nan 0.000 0.526 117 R N 0.190 120.613 120.500 -0.129 0.000 2.518 117 R HA 0.156 4.496 4.340 -0.000 0.000 0.419 117 R C 1.313 177.569 176.300 -0.072 0.000 0.902 117 R CA 0.023 56.094 56.100 -0.047 0.000 1.146 117 R CB 0.115 30.422 30.300 0.012 0.000 1.652 117 R HN 0.575 nan 8.270 nan 0.000 0.555 118 S N 0.657 116.271 115.700 -0.144 0.000 2.387 118 S HA 0.101 4.571 4.470 -0.000 0.000 0.221 118 S C 0.934 175.486 174.600 -0.080 0.000 1.041 118 S CA 0.910 59.054 58.200 -0.094 0.000 0.959 118 S CB 0.436 63.576 63.200 -0.101 0.000 0.843 118 S HN 0.158 nan 8.310 nan 0.000 0.488 119 K N -1.090 119.214 120.400 -0.161 0.000 2.385 119 K HA 0.428 4.748 4.320 -0.000 0.000 0.274 119 K C 0.298 176.920 176.600 0.036 0.000 0.981 119 K CA -0.278 55.969 56.287 -0.066 0.000 1.400 119 K CB -0.284 32.162 32.500 -0.091 0.000 2.019 119 K HN 0.293 nan 8.250 nan 0.000 0.855 120 Y N -0.635 119.682 120.300 0.029 0.000 2.819 120 Y HA -0.411 4.139 4.550 -0.000 0.000 0.471 120 Y C 0.973 176.887 175.900 0.025 0.000 1.148 120 Y CA 0.757 58.870 58.100 0.023 0.000 2.713 120 Y CB -1.275 37.199 38.460 0.022 0.000 1.168 120 Y HN 0.758 nan 8.280 nan 0.000 0.618 121 G N 0.401 109.346 108.800 0.241 0.000 3.669 121 G HA2 0.345 4.305 3.960 -0.000 0.000 0.230 121 G HA3 0.345 4.305 3.960 -0.000 0.000 0.230 121 G C -0.661 174.300 174.900 0.102 0.000 2.671 121 G CA 0.138 45.318 45.100 0.134 0.000 0.975 121 G HN 0.837 nan 8.290 nan 0.000 0.448 122 T N -2.747 111.869 114.554 0.104 0.000 2.724 122 T HA 0.811 5.161 4.350 -0.000 0.000 0.274 122 T C 0.630 175.360 174.700 0.051 0.000 0.984 122 T CA -0.319 61.826 62.100 0.074 0.000 1.024 122 T CB 2.743 71.662 68.868 0.086 0.000 1.320 122 T HN 0.091 nan 8.240 nan 0.000 0.555 123 K N -0.680 119.743 120.400 0.038 0.000 2.868 123 K HA 0.398 4.718 4.320 -0.000 0.000 0.217 123 K C -0.503 176.110 176.600 0.022 0.000 1.712 123 K CA -0.342 55.960 56.287 0.025 0.000 1.134 123 K CB 0.379 32.889 32.500 0.017 0.000 2.040 123 K HN 0.368 nan 8.250 nan 0.000 0.487 124 K N 2.117 122.529 120.400 0.021 0.000 2.464 124 K HA 0.323 4.643 4.320 -0.000 0.000 0.253 124 K C -2.760 173.851 176.600 0.020 0.000 0.933 124 K CA -2.126 54.172 56.287 0.018 0.000 0.801 124 K CB 1.401 33.908 32.500 0.012 0.000 1.271 124 K HN -0.030 nan 8.250 nan 0.000 0.430 125 P HA 0.183 nan 4.420 nan 0.000 0.274 125 P C -1.250 176.059 177.300 0.014 0.000 1.231 125 P CA -0.381 62.731 63.100 0.019 0.000 0.790 125 P CB 0.497 32.209 31.700 0.020 0.000 0.951 126 K N 0.804 121.211 120.400 0.013 0.000 2.187 126 K HA 0.168 4.488 4.320 -0.000 0.000 0.242 126 K C 0.190 176.795 176.600 0.009 0.000 1.179 126 K CA -0.390 55.903 56.287 0.010 0.000 1.097 126 K CB -0.189 32.317 32.500 0.009 0.000 1.634 126 K HN 0.470 nan 8.250 nan 0.000 0.335 127 E N 1.419 121.624 120.200 0.008 0.000 2.723 127 E HA 0.264 4.614 4.350 -0.000 0.000 0.219 127 E C -0.409 176.194 176.600 0.006 0.000 1.060 127 E CA -0.731 55.673 56.400 0.007 0.000 1.291 127 E CB 0.721 30.426 29.700 0.008 0.000 1.265 127 E HN 0.500 nan 8.360 nan 0.000 0.438 128 A N 0.000 122.823 122.820 0.005 0.000 2.254 128 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.004 0.000 0.836 128 A CB 0.000 19.002 19.000 0.004 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486