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 3i1s_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 M N 1.782 121.376 119.600 -0.010 0.000 2.788 2 M HA 0.042 4.522 4.480 -0.000 0.000 0.224 2 M C 0.915 177.208 176.300 -0.012 0.000 1.078 2 M CA 0.949 56.242 55.300 -0.011 0.000 1.046 2 M CB -1.556 31.038 32.600 -0.009 0.000 1.690 2 M HN 0.715 nan 8.290 nan 0.000 0.532 3 Q N 1.432 121.226 119.800 -0.011 0.000 2.135 3 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 3 Q C 0.192 176.184 176.000 -0.014 0.000 0.981 3 Q CA 1.560 57.356 55.803 -0.011 0.000 0.856 3 Q CB -0.053 28.679 28.738 -0.010 0.000 0.902 3 Q HN 0.586 nan 8.270 nan 0.000 0.425 4 D N -0.776 119.613 120.400 -0.018 0.000 2.460 4 D HA 0.153 4.793 4.640 -0.000 0.000 0.268 4 D C -2.111 174.173 176.300 -0.026 0.000 1.153 4 D CA -2.359 51.627 54.000 -0.024 0.000 0.929 4 D CB 1.142 41.926 40.800 -0.028 0.000 1.015 4 D HN -0.147 nan 8.370 nan 0.000 0.502 5 P HA -0.110 nan 4.420 nan 0.000 0.218 5 P C 1.588 178.868 177.300 -0.033 0.000 1.148 5 P CA 0.459 63.543 63.100 -0.026 0.000 0.822 5 P CB 0.400 32.085 31.700 -0.024 0.000 0.784 6 I N 0.310 120.858 120.570 -0.037 0.000 2.090 6 I HA -0.186 3.984 4.170 -0.000 0.000 0.236 6 I C 2.322 178.411 176.117 -0.047 0.000 1.064 6 I CA 1.644 62.917 61.300 -0.045 0.000 1.324 6 I CB -2.098 35.873 38.000 -0.049 0.000 1.044 6 I HN -0.080 nan 8.210 nan 0.000 0.399 7 A N 0.621 123.413 122.820 -0.047 0.000 2.042 7 A HA -0.336 3.984 4.320 -0.000 0.000 0.222 7 A C 2.055 179.614 177.584 -0.042 0.000 1.167 7 A CA 2.453 54.461 52.037 -0.048 0.000 0.649 7 A CB -1.156 17.816 19.000 -0.047 0.000 0.809 7 A HN 0.598 nan 8.150 nan 0.000 0.457 8 D N -0.969 119.409 120.400 -0.036 0.000 2.077 8 D HA -0.234 4.405 4.640 -0.000 0.000 0.193 8 D C 2.003 178.285 176.300 -0.031 0.000 0.989 8 D CA 1.915 55.897 54.000 -0.030 0.000 0.831 8 D CB -0.246 40.539 40.800 -0.025 0.000 0.979 8 D HN 0.442 nan 8.370 nan 0.000 0.449 9 M N 0.026 119.605 119.600 -0.035 0.000 2.082 9 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 9 M C 1.881 178.156 176.300 -0.041 0.000 1.069 9 M CA 1.564 56.842 55.300 -0.038 0.000 1.102 9 M CB -0.195 32.376 32.600 -0.048 0.000 1.336 9 M HN 0.196 nan 8.290 nan 0.000 0.404 10 L N -0.280 120.913 121.223 -0.049 0.000 2.083 10 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 10 L C 2.697 179.537 176.870 -0.050 0.000 1.083 10 L CA 1.931 56.736 54.840 -0.057 0.000 0.752 10 L CB -1.674 40.346 42.059 -0.065 0.000 0.899 10 L HN 0.552 nan 8.230 nan 0.000 0.433 11 T N -2.816 111.713 114.554 -0.040 0.000 2.809 11 T HA -0.120 4.230 4.350 -0.000 0.000 0.260 11 T C 2.031 176.718 174.700 -0.022 0.000 1.039 11 T CA 0.434 62.515 62.100 -0.032 0.000 1.141 11 T CB -0.250 68.601 68.868 -0.029 0.000 0.869 11 T HN 0.177 nan 8.240 nan 0.000 0.437 12 R N 0.679 121.168 120.500 -0.019 0.000 2.113 12 R HA -0.030 4.310 4.340 -0.000 0.000 0.244 12 R C 2.494 178.791 176.300 -0.005 0.000 1.142 12 R CA 1.927 58.022 56.100 -0.008 0.000 0.953 12 R CB -0.754 29.542 30.300 -0.007 0.000 0.860 12 R HN 0.451 nan 8.270 nan 0.000 0.438 13 I N 0.049 120.610 120.570 -0.015 0.000 2.052 13 I HA -0.381 3.789 4.170 -0.000 0.000 0.235 13 I C 2.760 178.864 176.117 -0.021 0.000 1.046 13 I CA 1.507 62.796 61.300 -0.018 0.000 1.308 13 I CB -0.466 37.512 38.000 -0.036 0.000 1.031 13 I HN 0.242 nan 8.210 nan 0.000 0.395 14 R N 1.013 121.493 120.500 -0.033 0.000 2.136 14 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 14 R C 2.228 178.521 176.300 -0.011 0.000 1.131 14 R CA 2.403 58.484 56.100 -0.031 0.000 0.937 14 R CB -0.383 29.896 30.300 -0.035 0.000 0.863 14 R HN 0.459 nan 8.270 nan 0.000 0.435 15 N N -0.590 118.107 118.700 -0.005 0.000 2.036 15 N HA -0.175 4.565 4.740 -0.000 0.000 0.195 15 N C 1.782 177.306 175.510 0.024 0.000 1.037 15 N CA 1.675 54.729 53.050 0.008 0.000 0.855 15 N CB -0.659 37.832 38.487 0.005 0.000 1.033 15 N HN 0.438 nan 8.380 nan 0.000 0.423 16 G N 1.903 110.719 108.800 0.027 0.000 2.514 16 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 16 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 16 G C 1.486 176.434 174.900 0.081 0.000 1.198 16 G CA 0.688 45.820 45.100 0.054 0.000 0.780 16 G HN 0.274 nan 8.290 nan 0.000 0.565 17 Q N 0.486 120.307 119.800 0.035 0.000 2.096 17 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 17 Q C 3.047 179.089 176.000 0.070 0.000 0.993 17 Q CA 1.795 57.595 55.803 -0.004 0.000 0.862 17 Q CB -0.877 27.808 28.738 -0.088 0.000 0.915 17 Q HN 0.457 nan 8.270 nan 0.000 0.416 18 A N 1.006 123.854 122.820 0.046 0.000 1.892 18 A HA -0.151 4.168 4.320 -0.000 0.000 0.218 18 A C 2.236 179.867 177.584 0.079 0.000 1.188 18 A CA 2.191 54.260 52.037 0.054 0.000 0.631 18 A CB -0.738 18.280 19.000 0.030 0.000 0.822 18 A HN 0.406 nan 8.150 nan 0.000 0.447 19 A N -1.367 121.502 122.820 0.080 0.000 2.209 19 A HA 0.110 4.430 4.320 -0.000 0.000 0.212 19 A C 1.038 178.684 177.584 0.103 0.000 1.158 19 A CA 1.238 53.321 52.037 0.075 0.000 0.742 19 A CB -0.741 18.294 19.000 0.059 0.000 0.790 19 A HN 0.987 nan 8.150 nan 0.000 0.472 20 N N -1.358 117.458 118.700 0.193 0.000 2.747 20 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 20 N C -0.972 174.606 175.510 0.113 0.000 1.107 20 N CA 0.869 54.070 53.050 0.253 0.000 0.707 20 N CB -1.209 37.335 38.487 0.094 0.000 1.054 20 N HN 0.338 nan 8.380 nan 0.000 0.555 21 K N 0.465 120.989 120.400 0.207 0.000 2.276 21 K HA 0.440 4.760 4.320 -0.000 0.000 0.285 21 K C 1.447 178.151 176.600 0.174 0.000 1.062 21 K CA 0.444 56.803 56.287 0.120 0.000 0.918 21 K CB 0.751 33.311 32.500 0.099 0.000 1.055 21 K HN 0.282 nan 8.250 nan 0.000 0.477 22 A N 3.233 126.075 122.820 0.037 0.000 1.923 22 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 22 A C 0.961 178.659 177.584 0.190 0.000 1.258 22 A CA 2.600 54.671 52.037 0.057 0.000 0.670 22 A CB -0.219 18.785 19.000 0.006 0.000 0.834 22 A HN 0.818 nan 8.150 nan 0.000 0.470 23 A N -4.115 118.785 122.820 0.135 0.000 2.594 23 A HA 0.711 5.031 4.320 -0.000 0.000 0.307 23 A C -0.775 176.863 177.584 0.091 0.000 1.203 23 A CA 0.247 52.358 52.037 0.123 0.000 0.644 23 A CB 0.573 19.632 19.000 0.097 0.000 1.349 23 A HN 1.688 nan 8.150 nan 0.000 0.510 24 V N -1.275 118.684 119.914 0.074 0.000 3.234 24 V HA 0.695 4.815 4.120 -0.000 0.000 0.280 24 V C -0.944 175.180 176.094 0.049 0.000 1.580 24 V CA 0.563 62.896 62.300 0.056 0.000 1.032 24 V CB 1.965 33.819 31.823 0.051 0.000 1.203 24 V HN 1.810 nan 8.190 nan 0.000 0.459 25 T N 5.279 119.856 114.554 0.038 0.000 2.901 25 T HA 0.913 5.263 4.350 -0.000 0.000 0.293 25 T C -0.758 173.955 174.700 0.022 0.000 1.084 25 T CA 0.066 62.187 62.100 0.035 0.000 1.008 25 T CB 1.552 70.442 68.868 0.036 0.000 1.170 25 T HN 1.419 nan 8.240 nan 0.000 0.509 26 M N 1.397 121.008 119.600 0.018 0.000 2.949 26 M HA 0.679 5.159 4.480 -0.000 0.000 0.270 26 M C -3.114 173.189 176.300 0.006 0.000 1.221 26 M CA -1.867 53.438 55.300 0.008 0.000 0.818 26 M CB 1.977 34.576 32.600 -0.002 0.000 1.635 26 M HN 0.301 nan 8.290 nan 0.000 0.492 27 P HA 0.196 nan 4.420 nan 0.000 0.278 27 P C -0.893 176.403 177.300 -0.008 0.000 1.258 27 P CA -0.153 62.948 63.100 0.000 0.000 0.811 27 P CB 1.637 33.337 31.700 -0.001 0.000 1.063 28 S N 0.404 116.101 115.700 -0.005 0.000 2.616 28 S HA 0.464 4.934 4.470 -0.000 0.000 0.277 28 S C 0.068 174.658 174.600 -0.017 0.000 1.234 28 S CA -0.181 58.012 58.200 -0.013 0.000 1.028 28 S CB -0.346 62.854 63.200 0.000 0.000 0.988 28 S HN 0.525 nan 8.310 nan 0.000 0.522 29 S N 2.903 118.586 115.700 -0.028 0.000 2.645 29 S HA 0.301 4.771 4.470 -0.000 0.000 0.168 29 S C 0.256 174.837 174.600 -0.032 0.000 0.988 29 S CA -0.803 57.382 58.200 -0.025 0.000 1.132 29 S CB 0.123 63.308 63.200 -0.026 0.000 1.691 29 S HN 0.749 nan 8.310 nan 0.000 0.457 30 K N 0.653 121.036 120.400 -0.029 0.000 4.822 30 K HA -0.309 4.011 4.320 -0.000 0.000 0.252 30 K C 1.423 177.995 176.600 -0.046 0.000 0.687 30 K CA 1.947 58.217 56.287 -0.028 0.000 0.808 30 K CB -1.829 30.662 32.500 -0.015 0.000 0.777 30 K HN 0.674 nan 8.250 nan 0.000 0.840 31 L N 2.084 123.285 121.223 -0.037 0.000 2.058 31 L HA -0.262 4.078 4.340 -0.000 0.000 0.226 31 L C 2.634 179.463 176.870 -0.068 0.000 1.089 31 L CA 3.187 58.000 54.840 -0.044 0.000 0.799 31 L CB -0.551 41.488 42.059 -0.034 0.000 0.900 31 L HN 0.555 nan 8.230 nan 0.000 0.442 32 K N -1.370 118.987 120.400 -0.072 0.000 2.103 32 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 32 K C 1.734 178.242 176.600 -0.153 0.000 1.048 32 K CA 1.906 58.137 56.287 -0.093 0.000 0.930 32 K CB -0.067 32.387 32.500 -0.076 0.000 0.716 32 K HN 0.407 nan 8.250 nan 0.000 0.444 33 V N 0.748 120.560 119.914 -0.170 0.000 2.346 33 V HA -0.098 4.021 4.120 -0.000 0.000 0.244 33 V C 2.342 178.249 176.094 -0.312 0.000 1.037 33 V CA 1.672 63.792 62.300 -0.299 0.000 1.029 33 V CB -0.765 30.937 31.823 -0.201 0.000 0.663 33 V HN 0.412 nan 8.190 nan 0.000 0.454 34 A N -0.373 122.354 122.820 -0.154 0.000 2.225 34 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 34 A C 2.112 179.641 177.584 -0.091 0.000 1.164 34 A CA 1.422 53.404 52.037 -0.091 0.000 0.710 34 A CB -0.554 18.421 19.000 -0.042 0.000 0.780 34 A HN 0.560 nan 8.150 nan 0.000 0.473 35 I N -1.353 119.140 120.570 -0.129 0.000 2.512 35 I HA -0.068 4.102 4.170 -0.000 0.000 0.247 35 I C 2.903 178.952 176.117 -0.113 0.000 1.094 35 I CA 0.795 62.038 61.300 -0.095 0.000 1.427 35 I CB -0.626 37.322 38.000 -0.086 0.000 1.149 35 I HN 0.297 nan 8.210 nan 0.000 0.438 36 A N 1.280 123.965 122.820 -0.225 0.000 1.958 36 A HA -0.333 3.987 4.320 -0.000 0.000 0.221 36 A C 2.020 179.541 177.584 -0.105 0.000 1.178 36 A CA 2.657 54.550 52.037 -0.241 0.000 0.642 36 A CB -1.390 17.297 19.000 -0.521 0.000 0.816 36 A HN 0.580 nan 8.150 nan 0.000 0.453 37 N N -0.498 118.106 118.700 -0.159 0.000 2.069 37 N HA -0.144 4.595 4.740 -0.000 0.000 0.191 37 N C 1.466 177.061 175.510 0.141 0.000 1.031 37 N CA 1.622 54.801 53.050 0.214 0.000 0.852 37 N CB -0.140 38.472 38.487 0.208 0.000 1.018 37 N HN 0.241 nan 8.380 nan 0.000 0.423 38 V N 1.051 121.003 119.914 0.064 0.000 2.759 38 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 38 V C 1.971 178.131 176.094 0.109 0.000 1.080 38 V CA 1.113 63.455 62.300 0.069 0.000 1.101 38 V CB -0.426 31.421 31.823 0.039 0.000 0.698 38 V HN 0.373 nan 8.190 nan 0.000 0.477 39 L N -0.038 121.254 121.223 0.114 0.000 2.492 39 L HA 0.030 4.370 4.340 -0.000 0.000 0.223 39 L C 2.470 179.461 176.870 0.202 0.000 1.132 39 L CA 0.852 55.806 54.840 0.190 0.000 0.850 39 L CB -0.311 41.820 42.059 0.120 0.000 0.966 39 L HN 0.245 nan 8.230 nan 0.000 0.454 40 K N 0.075 120.577 120.400 0.170 0.000 2.284 40 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 40 K C 1.458 178.103 176.600 0.074 0.000 1.048 40 K CA 0.584 56.955 56.287 0.141 0.000 0.987 40 K CB 0.331 32.956 32.500 0.208 0.000 0.800 40 K HN 0.176 nan 8.250 nan 0.000 0.486 41 E N 1.489 121.737 120.200 0.080 0.000 1.997 41 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 41 E C 1.597 178.193 176.600 -0.006 0.000 1.011 41 E CA 1.073 57.497 56.400 0.039 0.000 0.847 41 E CB -0.310 29.419 29.700 0.048 0.000 0.787 41 E HN 0.321 nan 8.360 nan 0.000 0.472 42 E N 0.513 120.713 120.200 -0.000 0.000 2.515 42 E HA -0.058 4.292 4.350 -0.000 0.000 0.201 42 E C -0.053 176.384 176.600 -0.272 0.000 1.071 42 E CA 0.543 56.885 56.400 -0.096 0.000 0.880 42 E CB -0.310 29.374 29.700 -0.027 0.000 0.828 42 E HN 0.466 nan 8.360 nan 0.000 0.540 43 G N 0.823 109.527 108.800 -0.159 0.000 2.422 43 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.290 43 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.290 43 G C 0.047 174.749 174.900 -0.330 0.000 1.059 43 G CA 0.181 45.166 45.100 -0.192 0.000 1.242 43 G HN 0.282 nan 8.290 nan 0.000 0.520 44 F N -0.218 119.725 119.950 -0.012 0.000 2.712 44 F HA 0.366 4.893 4.527 -0.000 0.000 0.297 44 F C 1.705 177.494 175.800 -0.017 0.000 1.114 44 F CA 0.425 58.412 58.000 -0.022 0.000 1.305 44 F CB 0.394 39.383 39.000 -0.019 0.000 1.086 44 F HN 0.526 nan 8.300 nan 0.000 0.599 45 I N -3.136 117.537 120.570 0.171 0.000 2.646 45 I HA 0.524 4.694 4.170 -0.000 0.000 0.299 45 I C 1.028 177.198 176.117 0.088 0.000 1.036 45 I CA -0.813 60.559 61.300 0.121 0.000 1.074 45 I CB 1.946 40.032 38.000 0.143 0.000 1.258 45 I HN -0.252 nan 8.210 nan 0.000 0.430 46 E N 2.484 122.730 120.200 0.076 0.000 2.058 46 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 46 E C -0.089 176.537 176.600 0.042 0.000 0.997 46 E CA 2.479 58.911 56.400 0.053 0.000 0.801 46 E CB 0.167 29.905 29.700 0.063 0.000 0.746 46 E HN 1.020 nan 8.360 nan 0.000 0.450 47 D N -3.206 117.236 120.400 0.069 0.000 3.522 47 D HA 0.158 4.798 4.640 -0.000 0.000 0.363 47 D C -1.173 175.221 176.300 0.157 0.000 1.509 47 D CA -0.396 53.626 54.000 0.036 0.000 0.907 47 D CB -0.173 40.578 40.800 -0.081 0.000 1.485 47 D HN 0.049 nan 8.370 nan 0.000 0.560 48 F N -1.958 118.005 119.950 0.021 0.000 2.639 48 F HA 0.734 5.261 4.527 -0.000 0.000 0.320 48 F C -1.580 174.230 175.800 0.016 0.000 1.128 48 F CA -0.975 57.037 58.000 0.020 0.000 1.037 48 F CB 1.791 40.803 39.000 0.019 0.000 1.288 48 F HN 0.371 nan 8.300 nan 0.000 0.463 49 K N 3.766 124.272 120.400 0.177 0.000 2.450 49 K HA 0.613 4.933 4.320 -0.000 0.000 0.257 49 K C -1.990 174.710 176.600 0.167 0.000 0.953 49 K CA -0.894 55.455 56.287 0.103 0.000 0.844 49 K CB 1.767 34.285 32.500 0.031 0.000 1.103 49 K HN 0.866 nan 8.250 nan 0.000 0.429 50 V N 4.465 124.493 119.914 0.189 0.000 2.350 50 V HA 0.542 4.662 4.120 -0.000 0.000 0.276 50 V C -1.272 174.872 176.094 0.082 0.000 1.028 50 V CA -0.143 62.241 62.300 0.140 0.000 0.860 50 V CB 0.708 32.626 31.823 0.157 0.000 0.990 50 V HN 0.854 nan 8.190 nan 0.000 0.453 51 E N 5.329 125.564 120.200 0.059 0.000 2.199 51 E HA 0.866 5.216 4.350 -0.000 0.000 0.265 51 E C 0.008 176.627 176.600 0.032 0.000 0.882 51 E CA -0.466 55.959 56.400 0.041 0.000 0.759 51 E CB 2.069 31.789 29.700 0.034 0.000 1.148 51 E HN 1.092 nan 8.360 nan 0.000 0.412 52 G N 1.137 109.953 108.800 0.027 0.000 2.356 52 G HA2 0.249 4.209 3.960 -0.000 0.000 0.294 52 G HA3 0.249 4.209 3.960 -0.000 0.000 0.294 52 G C -0.915 173.996 174.900 0.018 0.000 1.423 52 G CA -0.305 44.808 45.100 0.021 0.000 0.806 52 G HN 0.495 nan 8.290 nan 0.000 0.527 53 D N -2.268 118.140 120.400 0.015 0.000 2.410 53 D HA 0.025 4.664 4.640 -0.000 0.000 0.218 53 D C 1.852 178.158 176.300 0.011 0.000 1.359 53 D CA 1.403 55.411 54.000 0.012 0.000 1.348 53 D CB 0.358 41.165 40.800 0.011 0.000 1.797 53 D HN 0.517 nan 8.370 nan 0.000 0.409 54 T N -0.425 114.135 114.554 0.010 0.000 2.815 54 T HA 0.150 4.500 4.350 -0.000 0.000 0.244 54 T C 0.131 174.836 174.700 0.008 0.000 1.040 54 T CA 0.885 62.990 62.100 0.008 0.000 1.176 54 T CB 0.081 68.954 68.868 0.007 0.000 0.880 54 T HN -0.180 nan 8.240 nan 0.000 0.414 55 K N 3.048 123.453 120.400 0.008 0.000 2.360 55 K HA 0.406 4.726 4.320 -0.000 0.000 0.235 55 K C -2.675 173.931 176.600 0.010 0.000 1.077 55 K CA -2.330 53.962 56.287 0.008 0.000 1.035 55 K CB 1.355 33.859 32.500 0.007 0.000 1.623 55 K HN 0.378 nan 8.250 nan 0.000 0.462 56 P HA -0.126 nan 4.420 nan 0.000 0.257 56 P C -0.033 177.277 177.300 0.017 0.000 1.162 56 P CA 0.238 63.348 63.100 0.016 0.000 0.762 56 P CB 0.869 32.578 31.700 0.016 0.000 0.753 57 E N 3.109 123.323 120.200 0.022 0.000 3.655 57 E HA 0.586 4.936 4.350 -0.000 0.000 0.280 57 E C -0.434 176.185 176.600 0.031 0.000 1.425 57 E CA -0.518 55.897 56.400 0.024 0.000 1.341 57 E CB 0.287 30.003 29.700 0.027 0.000 1.349 57 E HN 0.400 nan 8.360 nan 0.000 0.775 58 L N 1.018 122.263 121.223 0.038 0.000 3.007 58 L HA 0.146 4.486 4.340 -0.000 0.000 0.237 58 L C -1.146 175.760 176.870 0.061 0.000 0.965 58 L CA -0.137 54.733 54.840 0.050 0.000 1.116 58 L CB 0.669 42.735 42.059 0.011 0.000 1.491 58 L HN 0.553 nan 8.230 nan 0.000 0.565 59 E N 3.251 123.507 120.200 0.094 0.000 2.349 59 E HA 0.596 4.946 4.350 -0.000 0.000 0.262 59 E C -1.626 175.053 176.600 0.132 0.000 1.088 59 E CA -0.439 56.017 56.400 0.094 0.000 0.899 59 E CB 1.365 31.116 29.700 0.085 0.000 1.044 59 E HN 0.510 nan 8.360 nan 0.000 0.420 60 L N 1.843 123.132 121.223 0.110 0.000 2.505 60 L HA 0.238 4.578 4.340 -0.000 0.000 0.266 60 L C -0.763 176.171 176.870 0.108 0.000 0.954 60 L CA -0.431 54.487 54.840 0.131 0.000 0.852 60 L CB 2.336 44.454 42.059 0.099 0.000 1.282 60 L HN 0.412 nan 8.230 nan 0.000 0.403 61 T N 4.100 118.721 114.554 0.113 0.000 2.762 61 T HA 0.456 4.806 4.350 -0.000 0.000 0.303 61 T C 0.164 174.933 174.700 0.115 0.000 0.977 61 T CA -0.573 61.592 62.100 0.107 0.000 0.961 61 T CB 0.278 69.201 68.868 0.091 0.000 0.944 61 T HN 0.128 nan 8.240 nan 0.000 0.481 62 L N 3.136 124.434 121.223 0.126 0.000 2.483 62 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 62 L C 0.858 177.781 176.870 0.088 0.000 1.220 62 L CA 0.517 55.399 54.840 0.071 0.000 0.833 62 L CB -0.258 41.814 42.059 0.022 0.000 1.102 62 L HN 0.545 nan 8.230 nan 0.000 0.490 63 K N 2.039 122.421 120.400 -0.029 0.000 2.130 63 K HA 0.509 4.829 4.320 -0.000 0.000 0.268 63 K C -1.243 175.264 176.600 -0.156 0.000 0.983 63 K CA -0.400 55.901 56.287 0.024 0.000 0.893 63 K CB 1.364 33.879 32.500 0.025 0.000 1.066 63 K HN 0.241 nan 8.250 nan 0.000 0.450 64 Y N 0.620 120.986 120.300 0.110 0.000 2.633 64 Y HA 0.396 4.946 4.550 -0.000 0.000 0.339 64 Y C 0.004 176.042 175.900 0.230 0.000 1.045 64 Y CA -0.829 57.353 58.100 0.137 0.000 1.098 64 Y CB 1.057 39.573 38.460 0.093 0.000 1.296 64 Y HN 0.585 nan 8.280 nan 0.000 0.494 65 F N -0.062 119.992 119.950 0.174 0.000 1.952 65 F HA 0.181 4.708 4.527 -0.000 0.000 0.219 65 F C 0.999 176.847 175.800 0.080 0.000 1.272 65 F CA 0.090 58.148 58.000 0.096 0.000 1.255 65 F CB -0.034 38.998 39.000 0.054 0.000 1.971 65 F HN 0.338 nan 8.300 nan 0.000 0.130 66 Q N 1.460 120.886 119.800 -0.623 0.000 2.547 66 Q HA 0.219 4.559 4.340 -0.000 0.000 0.217 66 Q C 1.038 176.910 176.000 -0.212 0.000 0.978 66 Q CA 1.024 56.452 55.803 -0.625 0.000 0.962 66 Q CB -0.484 27.954 28.738 -0.499 0.000 0.990 66 Q HN 0.937 nan 8.270 nan 0.000 0.538 67 G N 0.551 109.314 108.800 -0.062 0.000 2.168 67 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.197 67 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.197 67 G C 0.006 174.964 174.900 0.095 0.000 0.997 67 G CA 0.112 45.221 45.100 0.015 0.000 0.658 67 G HN 0.224 nan 8.290 nan 0.000 0.513 68 K N 0.532 121.010 120.400 0.131 0.000 2.469 68 K HA 0.819 5.139 4.320 -0.000 0.000 0.254 68 K C 0.280 176.978 176.600 0.165 0.000 0.939 68 K CA 0.050 56.429 56.287 0.154 0.000 0.812 68 K CB 1.495 34.048 32.500 0.089 0.000 1.301 68 K HN 1.031 nan 8.250 nan 0.000 0.433 69 A N 2.892 125.754 122.820 0.070 0.000 2.548 69 A HA 0.053 4.373 4.320 -0.000 0.000 0.247 69 A C 1.277 178.851 177.584 -0.017 0.000 1.067 69 A CA 0.444 52.391 52.037 -0.151 0.000 0.757 69 A CB 0.077 18.949 19.000 -0.213 0.000 0.996 69 A HN 0.801 nan 8.150 nan 0.000 0.504 70 V N 3.717 123.625 119.914 -0.010 0.000 2.527 70 V HA -0.141 3.979 4.120 -0.000 0.000 0.255 70 V C 0.916 177.100 176.094 0.150 0.000 1.081 70 V CA 2.271 64.623 62.300 0.086 0.000 1.092 70 V CB -0.409 31.453 31.823 0.065 0.000 0.673 70 V HN 0.596 nan 8.190 nan 0.000 0.470 71 V N 1.794 121.754 119.914 0.075 0.000 2.339 71 V HA 0.290 4.410 4.120 -0.000 0.000 0.261 71 V C 1.283 177.388 176.094 0.017 0.000 1.058 71 V CA -0.308 62.022 62.300 0.049 0.000 0.897 71 V CB 0.807 32.603 31.823 -0.044 0.000 1.052 71 V HN 0.415 nan 8.190 nan 0.000 0.480 72 E N 2.190 122.417 120.200 0.045 0.000 2.028 72 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 72 E C 0.513 177.112 176.600 -0.000 0.000 0.988 72 E CA 0.972 57.390 56.400 0.030 0.000 0.799 72 E CB 0.378 30.108 29.700 0.050 0.000 0.755 72 E HN 0.681 nan 8.360 nan 0.000 0.447 73 S N -0.696 114.990 115.700 -0.022 0.000 2.588 73 S HA 0.638 5.108 4.470 -0.000 0.000 0.275 73 S C -0.567 173.975 174.600 -0.096 0.000 1.130 73 S CA -0.690 57.485 58.200 -0.042 0.000 0.855 73 S CB 2.584 65.776 63.200 -0.014 0.000 1.116 73 S HN 0.246 nan 8.310 nan 0.000 0.472 74 I N 1.883 122.401 120.570 -0.087 0.000 2.675 74 I HA 0.323 4.493 4.170 -0.000 0.000 0.284 74 I C -1.732 174.337 176.117 -0.080 0.000 1.285 74 I CA -0.199 61.033 61.300 -0.112 0.000 1.079 74 I CB 1.269 39.174 38.000 -0.159 0.000 1.318 74 I HN 0.475 nan 8.210 nan 0.000 0.439 75 Q N 5.135 124.896 119.800 -0.066 0.000 2.712 75 Q HA 0.632 4.972 4.340 -0.000 0.000 0.267 75 Q C -1.100 174.825 176.000 -0.124 0.000 1.062 75 Q CA -0.693 55.049 55.803 -0.102 0.000 0.888 75 Q CB 2.289 30.941 28.738 -0.142 0.000 1.374 75 Q HN 0.575 nan 8.270 nan 0.000 0.498 76 R N 0.068 120.470 120.500 -0.164 0.000 2.750 76 R HA 0.587 4.927 4.340 -0.000 0.000 0.281 76 R C -0.414 175.756 176.300 -0.216 0.000 0.972 76 R CA -0.224 55.785 56.100 -0.152 0.000 0.912 76 R CB 1.352 31.587 30.300 -0.108 0.000 1.187 76 R HN 0.493 nan 8.270 nan 0.000 0.464 77 V N 0.309 120.111 119.914 -0.187 0.000 4.233 77 V HA 0.230 4.350 4.120 -0.000 0.000 0.183 77 V C 0.568 176.582 176.094 -0.133 0.000 1.097 77 V CA -0.011 62.169 62.300 -0.201 0.000 1.385 77 V CB -0.535 31.172 31.823 -0.192 0.000 1.805 77 V HN 0.731 nan 8.190 nan 0.000 0.496 78 S N 3.413 119.039 115.700 -0.123 0.000 2.671 78 S HA 0.130 4.600 4.470 -0.000 0.000 0.331 78 S C 0.398 174.934 174.600 -0.106 0.000 1.182 78 S CA -0.325 57.793 58.200 -0.137 0.000 1.276 78 S CB -0.908 62.163 63.200 -0.215 0.000 1.360 78 S HN 0.500 nan 8.310 nan 0.000 0.563 79 R N 3.677 124.129 120.500 -0.080 0.000 2.596 79 R HA 0.524 4.864 4.340 -0.000 0.000 0.267 79 R C -2.378 173.899 176.300 -0.037 0.000 1.026 79 R CA -2.058 54.006 56.100 -0.059 0.000 1.087 79 R CB -0.344 29.923 30.300 -0.056 0.000 1.132 79 R HN 0.172 nan 8.270 nan 0.000 0.531 80 P HA -0.136 nan 4.420 nan 0.000 0.214 80 P C 1.328 178.627 177.300 -0.001 0.000 1.163 80 P CA 1.911 65.006 63.100 -0.009 0.000 0.883 80 P CB -0.268 31.427 31.700 -0.010 0.000 0.788 81 G N -1.182 107.613 108.800 -0.008 0.000 2.501 81 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.220 81 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.220 81 G C 0.499 175.399 174.900 -0.000 0.000 1.114 81 G CA 0.309 45.406 45.100 -0.004 0.000 0.757 81 G HN 0.300 nan 8.290 nan 0.000 0.559 82 L N 0.586 121.806 121.223 -0.005 0.000 2.628 82 L HA 0.320 4.660 4.340 -0.000 0.000 0.258 82 L C -0.869 175.994 176.870 -0.010 0.000 1.027 82 L CA -0.873 53.967 54.840 -0.000 0.000 0.910 82 L CB 1.088 43.139 42.059 -0.014 0.000 1.157 82 L HN -0.034 nan 8.230 nan 0.000 0.452 83 R N 3.788 124.301 120.500 0.022 0.000 2.490 83 R HA 0.553 4.893 4.340 -0.000 0.000 0.278 83 R C -0.501 175.779 176.300 -0.034 0.000 1.069 83 R CA -0.530 55.554 56.100 -0.027 0.000 1.080 83 R CB 1.543 31.895 30.300 0.086 0.000 1.030 83 R HN 0.383 nan 8.270 nan 0.000 0.491 84 I N 3.701 124.150 120.570 -0.202 0.000 2.448 84 I HA 0.253 4.423 4.170 -0.000 0.000 0.281 84 I C -0.751 175.211 176.117 -0.259 0.000 1.027 84 I CA -0.939 60.293 61.300 -0.113 0.000 1.111 84 I CB 0.595 38.555 38.000 -0.066 0.000 1.236 84 I HN 0.393 nan 8.210 nan 0.000 0.452 85 Y N 4.913 125.220 120.300 0.011 0.000 2.330 85 Y HA 0.548 5.098 4.550 -0.000 0.000 0.336 85 Y C 0.405 176.315 175.900 0.015 0.000 1.036 85 Y CA -0.594 57.514 58.100 0.012 0.000 1.125 85 Y CB 1.661 40.125 38.460 0.007 0.000 1.194 85 Y HN 0.320 nan 8.280 nan 0.000 0.469 86 K N 3.528 124.008 120.400 0.133 0.000 2.482 86 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 86 K C -0.569 176.073 176.600 0.071 0.000 0.936 86 K CA -1.010 55.329 56.287 0.087 0.000 0.791 86 K CB 2.724 35.258 32.500 0.058 0.000 1.213 86 K HN 0.664 nan 8.250 nan 0.000 0.428 87 R N 1.169 121.704 120.500 0.058 0.000 2.863 87 R HA -0.048 4.292 4.340 -0.000 0.000 0.273 87 R C 1.404 177.722 176.300 0.030 0.000 1.057 87 R CA 0.232 56.358 56.100 0.042 0.000 1.191 87 R CB 0.283 30.602 30.300 0.032 0.000 1.104 87 R HN 0.634 nan 8.270 nan 0.000 0.519 88 K N -0.049 120.365 120.400 0.023 0.000 2.362 88 K HA -0.185 4.135 4.320 -0.000 0.000 0.202 88 K C 0.038 176.644 176.600 0.010 0.000 1.045 88 K CA 2.158 58.454 56.287 0.016 0.000 0.936 88 K CB 0.042 32.550 32.500 0.013 0.000 0.747 88 K HN 0.492 nan 8.250 nan 0.000 0.467 89 D N 1.101 121.508 120.400 0.011 0.000 2.566 89 D HA -0.042 4.598 4.640 -0.000 0.000 0.253 89 D C 1.342 177.646 176.300 0.007 0.000 0.992 89 D CA 0.475 54.479 54.000 0.007 0.000 0.940 89 D CB -0.197 40.608 40.800 0.008 0.000 1.095 89 D HN 0.259 nan 8.370 nan 0.000 0.480 90 E N 0.750 120.958 120.200 0.014 0.000 2.273 90 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 90 E C 0.242 176.849 176.600 0.012 0.000 1.002 90 E CA 0.178 56.588 56.400 0.017 0.000 0.828 90 E CB -0.183 29.533 29.700 0.027 0.000 0.747 90 E HN 0.311 nan 8.360 nan 0.000 0.491 91 L N 3.424 124.650 121.223 0.006 0.000 2.747 91 L HA -0.055 4.285 4.340 -0.000 0.000 0.286 91 L C -1.841 175.011 176.870 -0.031 0.000 1.216 91 L CA -0.675 54.160 54.840 -0.008 0.000 0.930 91 L CB -0.551 41.500 42.059 -0.013 0.000 1.216 91 L HN -0.041 nan 8.230 nan 0.000 0.486 92 P HA 0.197 nan 4.420 nan 0.000 0.286 92 P C -1.440 175.749 177.300 -0.185 0.000 1.261 92 P CA -0.719 62.320 63.100 -0.102 0.000 0.821 92 P CB 1.278 32.921 31.700 -0.095 0.000 1.013 93 K N 2.333 122.640 120.400 -0.156 0.000 2.339 93 K HA 0.354 4.674 4.320 -0.000 0.000 0.264 93 K C -0.211 176.288 176.600 -0.168 0.000 0.986 93 K CA -1.049 55.149 56.287 -0.149 0.000 0.866 93 K CB 0.697 33.150 32.500 -0.079 0.000 1.103 93 K HN 0.140 nan 8.250 nan 0.000 0.441 94 V N 4.137 123.922 119.914 -0.215 0.000 2.872 94 V HA -0.031 4.089 4.120 -0.000 0.000 0.307 94 V C 1.505 177.563 176.094 -0.060 0.000 1.072 94 V CA -0.144 62.055 62.300 -0.168 0.000 1.148 94 V CB -0.146 31.580 31.823 -0.160 0.000 0.954 94 V HN 0.942 nan 8.190 nan 0.000 0.490 95 M N 2.373 121.960 119.600 -0.022 0.000 2.140 95 M HA -0.293 4.187 4.480 -0.000 0.000 0.196 95 M C 0.738 177.036 176.300 -0.003 0.000 0.275 95 M CA 0.812 56.114 55.300 0.003 0.000 0.375 95 M CB -1.273 31.340 32.600 0.023 0.000 1.075 95 M HN 1.284 nan 8.290 nan 0.000 0.944 96 A N -0.283 122.528 122.820 -0.015 0.000 1.938 96 A HA 0.091 4.411 4.320 -0.000 0.000 0.256 96 A C 1.433 179.010 177.584 -0.012 0.000 1.315 96 A CA 1.497 53.526 52.037 -0.015 0.000 0.744 96 A CB -1.829 17.167 19.000 -0.006 0.000 1.186 96 A HN 2.145 nan 8.150 nan 0.000 0.294 97 G N -0.264 108.524 108.800 -0.020 0.000 2.527 97 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.262 97 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.262 97 G C 0.878 175.778 174.900 -0.001 0.000 1.153 97 G CA 0.566 45.658 45.100 -0.013 0.000 0.954 97 G HN 1.918 nan 8.290 nan 0.000 0.552 98 L N -0.201 121.026 121.223 0.006 0.000 3.401 98 L HA -0.323 4.017 4.340 -0.000 0.000 0.128 98 L C 2.086 178.989 176.870 0.054 0.000 4.403 98 L CA 2.592 57.444 54.840 0.020 0.000 0.545 98 L CB -1.500 40.575 42.059 0.027 0.000 3.516 98 L HN 1.758 nan 8.230 nan 0.000 0.570 99 G N -1.057 107.786 108.800 0.072 0.000 2.451 99 G HA2 0.568 4.528 3.960 -0.000 0.000 0.303 99 G HA3 0.568 4.528 3.960 -0.000 0.000 0.303 99 G C -0.754 174.186 174.900 0.067 0.000 1.166 99 G CA 0.035 45.213 45.100 0.129 0.000 0.884 99 G HN 0.367 nan 8.290 nan 0.000 0.514 100 I N -1.523 119.109 120.570 0.103 0.000 3.133 100 I HA 0.920 5.089 4.170 -0.000 0.000 0.311 100 I C 0.068 176.157 176.117 -0.047 0.000 1.072 100 I CA -1.938 59.383 61.300 0.036 0.000 1.015 100 I CB 2.007 40.079 38.000 0.120 0.000 1.233 100 I HN 0.698 nan 8.210 nan 0.000 0.473 101 A N 1.676 124.453 122.820 -0.072 0.000 2.455 101 A HA 0.765 5.085 4.320 -0.000 0.000 0.300 101 A C -0.884 176.686 177.584 -0.024 0.000 1.040 101 A CA -0.461 51.529 52.037 -0.080 0.000 0.697 101 A CB 1.490 20.338 19.000 -0.253 0.000 1.265 101 A HN 1.656 nan 8.150 nan 0.000 0.407 102 V N 1.537 121.455 119.914 0.007 0.000 2.435 102 V HA 0.881 5.001 4.120 -0.000 0.000 0.290 102 V C -0.134 175.961 176.094 0.002 0.000 1.030 102 V CA -0.425 61.878 62.300 0.005 0.000 0.881 102 V CB 0.896 32.721 31.823 0.003 0.000 0.983 102 V HN 1.346 nan 8.190 nan 0.000 0.445 103 V N 2.174 122.086 119.914 -0.003 0.000 3.019 103 V HA 0.740 4.860 4.120 -0.000 0.000 0.317 103 V C 0.314 176.402 176.094 -0.009 0.000 1.094 103 V CA -0.318 61.977 62.300 -0.009 0.000 1.000 103 V CB 1.629 33.449 31.823 -0.004 0.000 1.060 103 V HN 1.053 nan 8.190 nan 0.000 0.443 104 S N 2.047 117.739 115.700 -0.015 0.000 2.665 104 S HA 0.423 4.893 4.470 -0.000 0.000 0.230 104 S C 0.323 174.930 174.600 0.011 0.000 1.326 104 S CA 0.004 58.200 58.200 -0.005 0.000 1.055 104 S CB -0.777 62.416 63.200 -0.013 0.000 1.178 104 S HN 1.333 nan 8.310 nan 0.000 0.489 105 T N 1.528 116.091 114.554 0.014 0.000 2.788 105 T HA 0.224 4.573 4.350 -0.000 0.000 0.287 105 T C 1.476 176.191 174.700 0.024 0.000 1.007 105 T CA -0.107 62.006 62.100 0.022 0.000 1.005 105 T CB 0.809 69.687 68.868 0.017 0.000 1.012 105 T HN 0.511 nan 8.240 nan 0.000 0.530 106 S N -0.291 115.425 115.700 0.027 0.000 2.595 106 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 106 S C 1.510 176.120 174.600 0.018 0.000 0.974 106 S CA 0.532 58.746 58.200 0.024 0.000 0.942 106 S CB -0.443 62.772 63.200 0.024 0.000 0.766 106 S HN 0.847 nan 8.310 nan 0.000 0.536 107 K N 1.775 122.185 120.400 0.016 0.000 2.107 107 K HA 0.377 4.697 4.320 -0.000 0.000 0.211 107 K C 0.910 177.517 176.600 0.013 0.000 1.024 107 K CA 0.936 57.231 56.287 0.013 0.000 0.953 107 K CB 0.032 32.539 32.500 0.012 0.000 0.831 107 K HN 0.389 nan 8.250 nan 0.000 0.454 108 G N -0.368 108.439 108.800 0.012 0.000 2.682 108 G HA2 0.384 4.344 3.960 -0.000 0.000 0.303 108 G HA3 0.384 4.344 3.960 -0.000 0.000 0.303 108 G C -1.772 173.133 174.900 0.009 0.000 1.341 108 G CA -0.669 44.437 45.100 0.011 0.000 0.784 108 G HN 0.039 nan 8.290 nan 0.000 0.497 109 V N 1.325 121.242 119.914 0.006 0.000 2.304 109 V HA 0.588 4.708 4.120 -0.000 0.000 0.269 109 V C -0.042 176.055 176.094 0.005 0.000 1.036 109 V CA -0.145 62.156 62.300 0.001 0.000 0.840 109 V CB -0.188 31.630 31.823 -0.008 0.000 1.036 109 V HN 0.822 nan 8.190 nan 0.000 0.466 110 M N 2.133 121.737 119.600 0.007 0.000 3.053 110 M HA 0.663 5.143 4.480 -0.000 0.000 0.281 110 M C -0.038 176.270 176.300 0.013 0.000 1.304 110 M CA -0.763 54.544 55.300 0.013 0.000 0.767 110 M CB 0.268 32.877 32.600 0.015 0.000 1.730 110 M HN 0.053 nan 8.290 nan 0.000 0.437 111 T N 1.249 115.813 114.554 0.018 0.000 2.939 111 T HA 0.025 4.375 4.350 -0.000 0.000 0.319 111 T C 0.578 175.280 174.700 0.003 0.000 1.082 111 T CA 0.688 62.799 62.100 0.018 0.000 1.133 111 T CB 0.153 69.034 68.868 0.022 0.000 1.019 111 T HN 0.827 nan 8.240 nan 0.000 0.548 112 D N 1.444 121.838 120.400 -0.009 0.000 2.092 112 D HA -0.152 4.487 4.640 -0.000 0.000 0.193 112 D C 2.175 178.464 176.300 -0.019 0.000 0.994 112 D CA 1.138 55.123 54.000 -0.025 0.000 0.828 112 D CB -0.047 40.718 40.800 -0.058 0.000 0.963 112 D HN 0.428 nan 8.370 nan 0.000 0.450 113 R N 0.556 121.046 120.500 -0.016 0.000 2.117 113 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 113 R C 1.947 178.243 176.300 -0.007 0.000 1.143 113 R CA 1.604 57.696 56.100 -0.013 0.000 0.968 113 R CB -0.718 29.575 30.300 -0.011 0.000 0.863 113 R HN 0.241 nan 8.270 nan 0.000 0.444 114 A N 0.579 123.398 122.820 -0.002 0.000 1.930 114 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 114 A C 2.421 180.006 177.584 0.001 0.000 1.175 114 A CA 1.557 53.594 52.037 0.001 0.000 0.627 114 A CB -0.594 18.409 19.000 0.005 0.000 0.815 114 A HN 0.518 nan 8.150 nan 0.000 0.443 115 A N -0.059 122.761 122.820 -0.000 0.000 1.858 115 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 115 A C 2.229 179.813 177.584 0.001 0.000 1.190 115 A CA 1.530 53.568 52.037 0.002 0.000 0.617 115 A CB -0.513 18.488 19.000 0.001 0.000 0.827 115 A HN 0.501 nan 8.150 nan 0.000 0.443 116 R N -0.794 119.704 120.500 -0.003 0.000 2.152 116 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 116 R C 2.466 178.764 176.300 -0.002 0.000 1.117 116 R CA 1.375 57.473 56.100 -0.004 0.000 0.981 116 R CB -0.261 30.034 30.300 -0.008 0.000 0.870 116 R HN 0.810 nan 8.270 nan 0.000 0.451 117 Q N 0.145 119.944 119.800 -0.002 0.000 2.061 117 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 117 Q C 1.278 177.278 176.000 0.001 0.000 0.984 117 Q CA 1.954 57.756 55.803 -0.001 0.000 0.846 117 Q CB 0.005 28.743 28.738 -0.001 0.000 0.902 117 Q HN 0.347 nan 8.270 nan 0.000 0.421 118 A N -0.640 122.181 122.820 0.002 0.000 2.423 118 A HA 0.400 4.720 4.320 -0.000 0.000 0.246 118 A C 0.892 178.479 177.584 0.005 0.000 1.278 118 A CA 0.438 52.477 52.037 0.004 0.000 0.903 118 A CB -0.041 18.962 19.000 0.005 0.000 0.997 118 A HN 0.531 nan 8.150 nan 0.000 0.510 119 G N 0.265 109.068 108.800 0.004 0.000 2.372 119 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.297 119 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.297 119 G C -0.188 174.717 174.900 0.009 0.000 1.005 119 G CA 0.767 45.870 45.100 0.005 0.000 1.173 119 G HN 0.574 nan 8.290 nan 0.000 0.511 120 L N -0.464 120.765 121.223 0.010 0.000 2.319 120 L HA 0.874 5.214 4.340 -0.000 0.000 0.267 120 L C 0.864 177.746 176.870 0.020 0.000 1.011 120 L CA -0.802 54.047 54.840 0.015 0.000 0.818 120 L CB 2.126 44.194 42.059 0.015 0.000 1.316 120 L HN 0.272 nan 8.230 nan 0.000 0.432 121 G N -0.330 108.487 108.800 0.028 0.000 2.417 121 G HA2 0.667 4.627 3.960 -0.000 0.000 0.320 121 G HA3 0.667 4.627 3.960 -0.000 0.000 0.320 121 G C -0.672 174.260 174.900 0.053 0.000 1.204 121 G CA -0.393 44.731 45.100 0.040 0.000 0.923 121 G HN 0.812 nan 8.290 nan 0.000 0.466 122 G N 0.481 109.310 108.800 0.049 0.000 2.680 122 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 122 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 122 G C -0.913 173.993 174.900 0.009 0.000 1.355 122 G CA -0.726 44.399 45.100 0.043 0.000 0.903 122 G HN 0.606 nan 8.290 nan 0.000 0.474 123 E N 1.210 121.376 120.200 -0.056 0.000 2.159 123 E HA 0.095 4.445 4.350 -0.000 0.000 0.272 123 E C 0.760 177.266 176.600 -0.156 0.000 1.138 123 E CA -0.555 55.688 56.400 -0.263 0.000 0.915 123 E CB 0.154 29.619 29.700 -0.391 0.000 1.028 123 E HN 0.220 nan 8.360 nan 0.000 0.423 124 I N 4.837 125.338 120.570 -0.115 0.000 3.205 124 I HA -0.171 3.999 4.170 -0.000 0.000 0.287 124 I C 1.274 177.361 176.117 -0.049 0.000 1.266 124 I CA 0.839 62.123 61.300 -0.027 0.000 1.378 124 I CB -0.063 37.966 38.000 0.048 0.000 1.347 124 I HN 0.733 nan 8.210 nan 0.000 0.603 125 I N 1.373 121.948 120.570 0.009 0.000 3.888 125 I HA 0.069 4.239 4.170 -0.000 0.000 0.268 125 I C -0.359 175.753 176.117 -0.009 0.000 1.118 125 I CA 0.413 61.698 61.300 -0.024 0.000 1.352 125 I CB 0.841 38.822 38.000 -0.031 0.000 1.742 125 I HN 0.693 nan 8.210 nan 0.000 0.415 126 C N -0.061 119.278 119.300 0.065 0.000 2.752 126 C HA 0.539 4.999 4.460 -0.000 0.000 0.360 126 C C -1.147 173.974 174.990 0.219 0.000 1.081 126 C CA -0.892 58.162 59.018 0.060 0.000 1.272 126 C CB -0.116 27.613 27.740 -0.018 0.000 1.754 126 C HN 0.225 nan 8.230 nan 0.000 0.483 127 Y N 2.380 122.628 120.300 -0.087 0.000 2.600 127 Y HA 0.466 5.016 4.550 -0.000 0.000 0.351 127 Y C 0.484 176.304 175.900 -0.132 0.000 1.042 127 Y CA -0.881 57.167 58.100 -0.085 0.000 1.333 127 Y CB 0.463 38.887 38.460 -0.061 0.000 1.172 127 Y HN 0.625 nan 8.280 nan 0.000 0.517 128 V N 3.392 123.267 119.914 -0.064 0.000 2.432 128 V HA 0.804 4.924 4.120 -0.000 0.000 0.275 128 V C 0.438 176.399 176.094 -0.221 0.000 1.043 128 V CA -0.754 61.369 62.300 -0.296 0.000 0.925 128 V CB 0.745 32.174 31.823 -0.657 0.000 0.985 128 V HN 0.788 nan 8.190 nan 0.000 0.466 129 A N 0.000 122.720 122.820 -0.166 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.047 52.037 0.017 0.000 0.836 129 A CB 0.000 19.017 19.000 0.028 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486