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 1o8q_1_B DATA FIRST_RESID 5 DATA SEQUENCE EYKVAILTVS DTVSAGAGPD RSGPRAVSVV DSSSEKLGGA KVVATAVVPD DATA SEQUENCE EVERIKDILQ KWSDVDEMDL ILTLGGTGFT PRDVTPEATK KVIERETPGL DATA SEQUENCE LFVMMQEALK ITPFAMLSRS AAGIRGSTLI INMPGNPNAV AECMEALLPA DATA SEQUENCE LKHALKQIKG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.427 176.600 -0.288 0.000 1.382 5 E CA 0.000 56.262 56.400 -0.229 0.000 0.976 5 E CB 0.000 29.509 29.700 -0.318 0.000 0.812 6 Y N 2.338 122.625 120.300 -0.022 0.000 2.328 6 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 6 Y C -0.173 175.703 175.900 -0.040 0.000 1.008 6 Y CA -0.978 57.106 58.100 -0.027 0.000 1.129 6 Y CB 1.548 39.996 38.460 -0.020 0.000 1.185 6 Y HN -0.183 nan 8.280 nan 0.000 0.476 7 K N 3.928 124.404 120.400 0.126 0.000 2.267 7 K HA 0.386 4.706 4.320 0.000 0.000 0.282 7 K C -0.990 175.600 176.600 -0.017 0.000 1.078 7 K CA -0.447 55.849 56.287 0.015 0.000 0.903 7 K CB 1.075 33.559 32.500 -0.027 0.000 1.111 7 K HN 0.354 nan 8.250 nan 0.000 0.475 8 V N 2.125 122.014 119.914 -0.042 0.000 2.472 8 V HA 0.584 4.704 4.120 0.000 0.000 0.290 8 V C -0.017 175.975 176.094 -0.170 0.000 1.037 8 V CA -0.854 61.404 62.300 -0.070 0.000 0.908 8 V CB 1.438 33.243 31.823 -0.031 0.000 0.985 8 V HN 0.853 nan 8.190 nan 0.000 0.454 9 A N 5.335 128.019 122.820 -0.227 0.000 2.386 9 A HA 0.906 5.226 4.320 0.000 0.000 0.311 9 A C -0.952 176.547 177.584 -0.141 0.000 1.068 9 A CA -0.585 51.188 52.037 -0.441 0.000 0.743 9 A CB 1.256 19.556 19.000 -1.166 0.000 1.258 9 A HN 0.740 nan 8.150 nan 0.000 0.429 10 I N 2.518 123.070 120.570 -0.030 0.000 2.410 10 I HA 0.285 4.455 4.170 0.000 0.000 0.286 10 I C -1.116 175.212 176.117 0.351 0.000 1.009 10 I CA -0.657 60.743 61.300 0.166 0.000 1.111 10 I CB 1.693 39.740 38.000 0.080 0.000 1.262 10 I HN 0.548 nan 8.210 nan 0.000 0.443 11 L N 6.594 128.038 121.223 0.368 0.000 2.272 11 L HA 0.471 4.811 4.340 0.000 0.000 0.289 11 L C -0.070 176.867 176.870 0.113 0.000 1.032 11 L CA 0.393 55.377 54.840 0.239 0.000 0.810 11 L CB 1.471 43.575 42.059 0.075 0.000 1.205 11 L HN 0.470 nan 8.230 nan 0.000 0.422 12 T N 4.866 119.471 114.554 0.085 0.000 2.767 12 T HA 0.500 4.850 4.350 0.000 0.000 0.288 12 T C -0.489 174.223 174.700 0.020 0.000 0.963 12 T CA -0.279 61.851 62.100 0.050 0.000 1.019 12 T CB 0.902 69.800 68.868 0.050 0.000 0.923 12 T HN 0.363 nan 8.240 nan 0.000 0.468 13 V N 3.602 123.523 119.914 0.013 0.000 2.357 13 V HA 0.750 4.870 4.120 0.000 0.000 0.284 13 V C 0.030 176.125 176.094 0.003 0.000 1.018 13 V CA -0.537 61.762 62.300 -0.002 0.000 0.841 13 V CB 1.267 33.086 31.823 -0.007 0.000 0.991 13 V HN 0.911 nan 8.190 nan 0.000 0.437 14 S N 2.770 118.470 115.700 -0.001 0.000 2.561 14 S HA 0.207 4.677 4.470 0.000 0.000 0.292 14 S C 0.244 174.843 174.600 -0.002 0.000 1.107 14 S CA -0.607 57.594 58.200 0.001 0.000 0.969 14 S CB 1.331 64.535 63.200 0.006 0.000 1.150 14 S HN 0.721 nan 8.310 nan 0.000 0.451 15 D N 3.068 123.466 120.400 -0.003 0.000 2.116 15 D HA -0.100 4.540 4.640 0.000 0.000 0.193 15 D C 1.806 178.105 176.300 -0.002 0.000 0.998 15 D CA 2.129 56.127 54.000 -0.004 0.000 0.836 15 D CB -0.293 40.505 40.800 -0.004 0.000 0.951 15 D HN 0.678 nan 8.370 nan 0.000 0.449 16 T N 0.578 115.132 114.554 -0.000 0.000 2.635 16 T HA -0.126 4.224 4.350 0.000 0.000 0.267 16 T C 2.237 176.938 174.700 0.002 0.000 1.040 16 T CA 1.344 63.444 62.100 0.001 0.000 1.156 16 T CB -0.416 68.452 68.868 0.001 0.000 0.863 16 T HN -0.025 nan 8.240 nan 0.000 0.430 17 V N 1.144 121.060 119.914 0.004 0.000 2.358 17 V HA -0.141 3.979 4.120 0.000 0.000 0.246 17 V C 2.699 178.797 176.094 0.006 0.000 1.047 17 V CA 1.921 64.225 62.300 0.007 0.000 1.035 17 V CB -0.881 30.948 31.823 0.011 0.000 0.658 17 V HN 0.524 nan 8.190 nan 0.000 0.452 18 S N 0.419 116.120 115.700 0.003 0.000 2.382 18 S HA -0.154 4.316 4.470 0.000 0.000 0.228 18 S C 1.953 176.553 174.600 0.000 0.000 1.027 18 S CA 1.529 59.729 58.200 0.000 0.000 0.991 18 S CB -0.308 62.889 63.200 -0.006 0.000 0.823 18 S HN 0.610 nan 8.310 nan 0.000 0.469 19 A N -0.293 122.527 122.820 -0.000 0.000 2.206 19 A HA 0.451 4.771 4.320 0.000 0.000 0.211 19 A C 1.795 179.380 177.584 0.001 0.000 1.158 19 A CA 1.056 53.093 52.037 -0.000 0.000 0.761 19 A CB -1.124 17.875 19.000 -0.001 0.000 0.801 19 A HN 1.447 nan 8.150 nan 0.000 0.473 20 G N -2.142 106.660 108.800 0.003 0.000 2.157 20 G HA2 -0.091 3.869 3.960 0.000 0.000 0.248 20 G HA3 -0.091 3.869 3.960 0.000 0.000 0.248 20 G C 1.054 175.956 174.900 0.003 0.000 0.979 20 G CA 0.770 45.873 45.100 0.004 0.000 0.650 20 G HN 1.435 nan 8.290 nan 0.000 0.529 21 A N -0.397 122.424 122.820 0.002 0.000 2.167 21 A HA 0.611 4.931 4.320 0.000 0.000 0.214 21 A C 1.503 179.088 177.584 0.002 0.000 1.151 21 A CA 1.777 53.815 52.037 0.002 0.000 0.735 21 A CB -0.001 19.000 19.000 0.001 0.000 0.802 21 A HN 2.109 nan 8.150 nan 0.000 0.467 22 G N -1.099 107.703 108.800 0.003 0.000 2.646 22 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 22 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 22 G C -3.403 171.501 174.900 0.006 0.000 1.445 22 G CA -0.772 44.330 45.100 0.004 0.000 0.814 22 G HN -0.005 nan 8.290 nan 0.000 0.495 23 P HA 0.327 nan 4.420 nan 0.000 0.278 23 P C -1.308 175.998 177.300 0.011 0.000 1.258 23 P CA -0.341 62.764 63.100 0.009 0.000 0.811 23 P CB 1.823 33.527 31.700 0.007 0.000 1.063 24 D N 0.938 121.346 120.400 0.014 0.000 2.347 24 D HA 0.123 4.763 4.640 0.000 0.000 0.235 24 D C 0.803 177.113 176.300 0.016 0.000 1.149 24 D CA -0.183 53.828 54.000 0.017 0.000 0.850 24 D CB 0.456 41.270 40.800 0.024 0.000 1.061 24 D HN 0.192 nan 8.370 nan 0.000 0.487 25 R N 1.790 122.298 120.500 0.014 0.000 2.290 25 R HA 0.115 4.455 4.340 0.000 0.000 0.197 25 R C 1.392 177.700 176.300 0.014 0.000 0.913 25 R CA 0.123 56.230 56.100 0.012 0.000 1.040 25 R CB 0.514 30.819 30.300 0.008 0.000 0.992 25 R HN 0.271 nan 8.270 nan 0.000 0.500 26 S N -0.301 115.409 115.700 0.018 0.000 2.460 26 S HA 0.052 4.522 4.470 0.000 0.000 0.226 26 S C 1.907 176.523 174.600 0.026 0.000 1.057 26 S CA 0.604 58.816 58.200 0.021 0.000 0.948 26 S CB 0.111 63.324 63.200 0.022 0.000 0.822 26 S HN 0.485 nan 8.310 nan 0.000 0.512 27 G N 3.825 112.644 108.800 0.031 0.000 2.631 27 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 27 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 27 G C -0.550 174.368 174.900 0.029 0.000 1.214 27 G CA 1.467 46.589 45.100 0.037 0.000 0.785 27 G HN 0.451 nan 8.290 nan 0.000 0.596 28 P HA -0.095 nan 4.420 nan 0.000 0.216 28 P C 1.698 179.007 177.300 0.016 0.000 1.150 28 P CA 1.164 64.275 63.100 0.018 0.000 0.837 28 P CB -0.060 31.650 31.700 0.015 0.000 0.786 29 R N 0.365 120.875 120.500 0.017 0.000 2.073 29 R HA -0.024 4.316 4.340 0.000 0.000 0.234 29 R C 2.530 178.841 176.300 0.017 0.000 1.134 29 R CA 1.912 58.021 56.100 0.015 0.000 0.952 29 R CB -1.845 28.465 30.300 0.015 0.000 0.850 29 R HN 0.133 nan 8.270 nan 0.000 0.433 30 A N -0.145 122.688 122.820 0.021 0.000 1.883 30 A HA -0.151 4.170 4.320 0.000 0.000 0.217 30 A C 2.364 179.959 177.584 0.018 0.000 1.186 30 A CA 1.928 53.978 52.037 0.023 0.000 0.624 30 A CB -0.907 18.112 19.000 0.031 0.000 0.822 30 A HN 0.128 nan 8.150 nan 0.000 0.444 31 V N 0.248 120.172 119.914 0.017 0.000 2.282 31 V HA -0.262 3.858 4.120 0.000 0.000 0.249 31 V C 2.969 179.068 176.094 0.009 0.000 1.057 31 V CA 2.553 64.859 62.300 0.010 0.000 1.032 31 V CB -0.866 30.961 31.823 0.008 0.000 0.645 31 V HN 0.787 nan 8.190 nan 0.000 0.447 32 S N -0.647 115.059 115.700 0.010 0.000 2.387 32 S HA -0.135 4.335 4.470 0.000 0.000 0.226 32 S C 1.972 176.578 174.600 0.011 0.000 1.026 32 S CA 1.673 59.878 58.200 0.010 0.000 0.972 32 S CB -0.162 63.044 63.200 0.009 0.000 0.814 32 S HN 0.301 nan 8.310 nan 0.000 0.477 33 V N 1.639 121.561 119.914 0.013 0.000 2.295 33 V HA -0.132 3.988 4.120 0.000 0.000 0.246 33 V C 2.645 178.748 176.094 0.015 0.000 1.049 33 V CA 1.869 64.178 62.300 0.014 0.000 1.024 33 V CB -0.785 31.048 31.823 0.016 0.000 0.648 33 V HN 0.472 nan 8.190 nan 0.000 0.447 34 V N 0.163 120.086 119.914 0.014 0.000 2.295 34 V HA -0.313 3.807 4.120 0.000 0.000 0.246 34 V C 2.299 178.403 176.094 0.017 0.000 1.049 34 V CA 2.493 64.802 62.300 0.015 0.000 1.024 34 V CB -0.725 31.105 31.823 0.011 0.000 0.648 34 V HN 0.592 nan 8.190 nan 0.000 0.447 35 D N 0.392 120.799 120.400 0.012 0.000 2.123 35 D HA -0.162 4.478 4.640 0.000 0.000 0.196 35 D C 2.174 178.482 176.300 0.013 0.000 0.992 35 D CA 1.707 55.713 54.000 0.010 0.000 0.833 35 D CB -0.110 40.694 40.800 0.006 0.000 0.954 35 D HN 0.550 nan 8.370 nan 0.000 0.455 36 S N -1.743 113.964 115.700 0.013 0.000 2.631 36 S HA 0.127 4.597 4.470 0.000 0.000 0.217 36 S C 1.408 176.018 174.600 0.016 0.000 0.958 36 S CA 0.038 58.245 58.200 0.013 0.000 0.920 36 S CB 0.340 63.546 63.200 0.011 0.000 0.776 36 S HN -0.005 nan 8.310 nan 0.000 0.517 37 S N 0.808 116.520 115.700 0.020 0.000 2.539 37 S HA 0.226 4.696 4.470 0.000 0.000 0.221 37 S C 1.618 176.238 174.600 0.033 0.000 0.987 37 S CA 0.298 58.512 58.200 0.024 0.000 0.929 37 S CB -0.015 63.199 63.200 0.024 0.000 0.832 37 S HN 0.612 nan 8.310 nan 0.000 0.492 38 S N 2.396 118.115 115.700 0.032 0.000 2.368 38 S HA -0.242 4.228 4.470 0.000 0.000 0.226 38 S C 1.881 176.509 174.600 0.046 0.000 1.044 38 S CA 1.563 59.787 58.200 0.041 0.000 1.062 38 S CB -0.269 62.947 63.200 0.027 0.000 0.931 38 S HN 0.581 nan 8.310 nan 0.000 0.440 39 E N 0.271 120.491 120.200 0.033 0.000 2.038 39 E HA -0.155 4.195 4.350 0.000 0.000 0.195 39 E C 2.227 178.853 176.600 0.043 0.000 1.000 39 E CA 1.039 57.458 56.400 0.031 0.000 0.803 39 E CB -0.157 29.556 29.700 0.021 0.000 0.750 39 E HN 0.386 nan 8.360 nan 0.000 0.448 40 K N 0.268 120.693 120.400 0.040 0.000 2.209 40 K HA -0.096 4.224 4.320 0.000 0.000 0.204 40 K C 1.975 178.610 176.600 0.059 0.000 1.048 40 K CA 0.578 56.890 56.287 0.042 0.000 0.940 40 K CB -0.060 32.459 32.500 0.032 0.000 0.729 40 K HN 0.231 nan 8.250 nan 0.000 0.451 41 L N -0.126 121.141 121.223 0.073 0.000 2.611 41 L HA 0.081 4.421 4.340 0.000 0.000 0.229 41 L C 0.831 177.822 176.870 0.202 0.000 1.137 41 L CA 0.209 55.110 54.840 0.102 0.000 0.901 41 L CB 0.054 42.166 42.059 0.090 0.000 1.098 41 L HN 0.294 nan 8.230 nan 0.000 0.456 42 G N 0.216 109.111 108.800 0.159 0.000 2.176 42 G HA2 -0.137 3.823 3.960 0.000 0.000 0.252 42 G HA3 -0.137 3.823 3.960 0.000 0.000 0.252 42 G C 0.606 175.557 174.900 0.085 0.000 1.024 42 G CA 0.088 45.284 45.100 0.160 0.000 0.755 42 G HN 0.773 nan 8.290 nan 0.000 0.507 43 G N -1.858 106.987 108.800 0.075 0.000 2.929 43 G HA2 0.515 4.475 3.960 0.000 0.000 0.335 43 G HA3 0.515 4.475 3.960 0.000 0.000 0.335 43 G C 0.058 174.989 174.900 0.052 0.000 1.054 43 G CA 0.797 45.905 45.100 0.013 0.000 1.067 43 G HN 2.424 nan 8.290 nan 0.000 0.472 44 A N 2.449 125.322 122.820 0.088 0.000 2.475 44 A HA 0.959 5.279 4.320 0.000 0.000 0.301 44 A C -0.244 177.370 177.584 0.050 0.000 1.059 44 A CA -0.412 51.696 52.037 0.119 0.000 0.710 44 A CB 2.176 21.276 19.000 0.168 0.000 1.288 44 A HN 1.052 nan 8.150 nan 0.000 0.408 45 K N 1.834 122.253 120.400 0.033 0.000 2.513 45 K HA 0.528 4.848 4.320 0.000 0.000 0.251 45 K C -1.488 175.101 176.600 -0.018 0.000 0.939 45 K CA -0.500 55.788 56.287 0.002 0.000 0.793 45 K CB 2.089 34.582 32.500 -0.011 0.000 1.241 45 K HN 0.511 nan 8.250 nan 0.000 0.431 46 V N 4.364 124.262 119.914 -0.026 0.000 2.479 46 V HA 0.052 4.172 4.120 0.000 0.000 0.281 46 V C 0.866 176.918 176.094 -0.070 0.000 1.031 46 V CA -0.065 62.203 62.300 -0.053 0.000 1.038 46 V CB 1.134 32.933 31.823 -0.040 0.000 0.981 46 V HN 0.671 nan 8.190 nan 0.000 0.478 47 V N 3.848 123.694 119.914 -0.114 0.000 3.612 47 V HA 0.587 4.707 4.120 0.000 0.000 0.268 47 V C 0.598 176.600 176.094 -0.154 0.000 1.365 47 V CA 1.020 63.249 62.300 -0.118 0.000 1.044 47 V CB 0.783 32.532 31.823 -0.123 0.000 0.820 47 V HN 0.965 nan 8.190 nan 0.000 0.444 48 A N -0.310 122.378 122.820 -0.220 0.000 2.577 48 A HA 0.706 5.026 4.320 0.000 0.000 0.297 48 A C -0.341 177.125 177.584 -0.196 0.000 1.060 48 A CA 0.220 52.117 52.037 -0.234 0.000 0.697 48 A CB 1.522 20.271 19.000 -0.418 0.000 1.281 48 A HN 0.218 nan 8.150 nan 0.000 0.402 49 T N -1.124 113.430 114.554 0.001 0.000 2.916 49 T HA 0.994 5.344 4.350 0.000 0.000 0.292 49 T C -0.288 174.609 174.700 0.328 0.000 1.064 49 T CA -0.207 61.985 62.100 0.154 0.000 1.011 49 T CB 1.845 70.775 68.868 0.103 0.000 1.152 49 T HN 2.440 nan 8.240 nan 0.000 0.510 50 A N 0.652 123.704 122.820 0.387 0.000 2.604 50 A HA 0.712 5.032 4.320 0.000 0.000 0.295 50 A C -1.350 176.306 177.584 0.120 0.000 1.067 50 A CA -0.799 51.385 52.037 0.246 0.000 0.683 50 A CB 1.639 20.775 19.000 0.227 0.000 1.281 50 A HN 0.985 nan 8.150 nan 0.000 0.407 51 V N 1.518 121.466 119.914 0.056 0.000 2.495 51 V HA 0.705 4.825 4.120 0.000 0.000 0.298 51 V C 0.024 176.108 176.094 -0.016 0.000 1.031 51 V CA -0.369 61.944 62.300 0.022 0.000 0.871 51 V CB 1.347 33.186 31.823 0.025 0.000 0.988 51 V HN 1.372 nan 8.190 nan 0.000 0.432 52 V N 3.091 122.985 119.914 -0.033 0.000 3.001 52 V HA 0.802 4.922 4.120 0.000 0.000 0.314 52 V C -2.676 173.399 176.094 -0.031 0.000 1.099 52 V CA -2.521 59.751 62.300 -0.047 0.000 0.989 52 V CB 2.176 33.948 31.823 -0.084 0.000 1.040 52 V HN 0.654 nan 8.190 nan 0.000 0.434 53 P HA 0.200 nan 4.420 nan 0.000 0.275 53 P C -0.626 176.660 177.300 -0.023 0.000 1.266 53 P CA -0.133 62.954 63.100 -0.021 0.000 0.793 53 P CB 0.479 32.167 31.700 -0.020 0.000 1.074 54 D N 0.935 121.325 120.400 -0.016 0.000 2.671 54 D HA 0.108 4.748 4.640 0.000 0.000 0.228 54 D C -0.134 176.154 176.300 -0.020 0.000 1.102 54 D CA 0.757 54.747 54.000 -0.016 0.000 1.044 54 D CB -0.155 40.639 40.800 -0.009 0.000 1.113 54 D HN 0.343 nan 8.370 nan 0.000 0.480 55 E N -0.162 120.022 120.200 -0.027 0.000 2.256 55 E HA 0.107 4.457 4.350 0.000 0.000 0.268 55 E C 1.428 178.007 176.600 -0.035 0.000 0.877 55 E CA -0.596 55.787 56.400 -0.028 0.000 0.757 55 E CB 2.410 32.093 29.700 -0.028 0.000 1.183 55 E HN -0.047 nan 8.360 nan 0.000 0.418 56 V N 0.551 120.445 119.914 -0.032 0.000 2.343 56 V HA -0.231 3.889 4.120 0.000 0.000 0.247 56 V C 1.598 177.667 176.094 -0.043 0.000 1.051 56 V CA 1.343 63.622 62.300 -0.036 0.000 1.036 56 V CB -0.336 31.469 31.823 -0.030 0.000 0.654 56 V HN 0.565 nan 8.190 nan 0.000 0.451 57 E N 0.610 120.787 120.200 -0.039 0.000 2.077 57 E HA -0.159 4.191 4.350 0.000 0.000 0.193 57 E C 2.441 179.006 176.600 -0.057 0.000 0.989 57 E CA 1.265 57.639 56.400 -0.043 0.000 0.800 57 E CB -0.449 29.230 29.700 -0.035 0.000 0.746 57 E HN 0.536 nan 8.360 nan 0.000 0.452 58 R N 0.401 120.866 120.500 -0.059 0.000 2.096 58 R HA -0.040 4.300 4.340 0.000 0.000 0.235 58 R C 2.527 178.762 176.300 -0.108 0.000 1.127 58 R CA 0.712 56.766 56.100 -0.077 0.000 0.968 58 R CB -0.758 29.503 30.300 -0.065 0.000 0.861 58 R HN 0.288 nan 8.270 nan 0.000 0.440 59 I N 0.792 121.306 120.570 -0.094 0.000 2.163 59 I HA -0.240 3.930 4.170 0.000 0.000 0.240 59 I C 2.375 178.419 176.117 -0.122 0.000 1.081 59 I CA 1.268 62.501 61.300 -0.112 0.000 1.353 59 I CB -0.292 37.662 38.000 -0.076 0.000 1.054 59 I HN 0.063 nan 8.210 nan 0.000 0.407 60 K N 0.686 121.033 120.400 -0.087 0.000 2.044 60 K HA -0.228 4.092 4.320 0.000 0.000 0.210 60 K C 1.774 178.317 176.600 -0.095 0.000 1.049 60 K CA 1.912 58.154 56.287 -0.076 0.000 0.927 60 K CB -0.293 32.176 32.500 -0.052 0.000 0.713 60 K HN 0.276 nan 8.250 nan 0.000 0.443 61 D N 0.751 121.088 120.400 -0.105 0.000 2.123 61 D HA -0.149 4.491 4.640 0.000 0.000 0.196 61 D C 1.882 178.079 176.300 -0.172 0.000 0.992 61 D CA 0.915 54.849 54.000 -0.109 0.000 0.833 61 D CB -0.100 40.642 40.800 -0.097 0.000 0.954 61 D HN 0.089 nan 8.370 nan 0.000 0.455 62 I N 0.629 121.033 120.570 -0.276 0.000 2.202 62 I HA -0.176 3.994 4.170 0.000 0.000 0.242 62 I C 2.484 178.307 176.117 -0.491 0.000 1.091 62 I CA 0.691 61.672 61.300 -0.531 0.000 1.368 62 I CB -0.799 36.755 38.000 -0.743 0.000 1.058 62 I HN 0.066 nan 8.210 nan 0.000 0.410 63 L N -0.041 121.014 121.223 -0.280 0.000 2.046 63 L HA -0.253 4.087 4.340 0.000 0.000 0.208 63 L C 2.638 179.498 176.870 -0.017 0.000 1.077 63 L CA 1.394 56.174 54.840 -0.100 0.000 0.747 63 L CB -0.638 41.389 42.059 -0.054 0.000 0.896 63 L HN 0.305 nan 8.230 nan 0.000 0.432 64 Q N -0.051 119.722 119.800 -0.045 0.000 2.050 64 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 64 Q C 2.289 178.304 176.000 0.026 0.000 0.980 64 Q CA 1.664 57.463 55.803 -0.006 0.000 0.840 64 Q CB -0.063 28.663 28.738 -0.021 0.000 0.898 64 Q HN 0.329 nan 8.270 nan 0.000 0.424 65 K N -0.237 120.161 120.400 -0.004 0.000 2.032 65 K HA -0.189 4.131 4.320 0.000 0.000 0.209 65 K C 1.696 178.424 176.600 0.214 0.000 1.048 65 K CA 1.444 57.768 56.287 0.062 0.000 0.927 65 K CB -0.048 32.458 32.500 0.010 0.000 0.712 65 K HN 0.232 nan 8.250 nan 0.000 0.441 66 W N 0.899 122.202 121.300 0.005 0.000 2.402 66 W HA -0.002 4.658 4.660 0.000 0.000 0.286 66 W C 2.326 178.849 176.519 0.007 0.000 1.221 66 W CA 0.606 57.955 57.345 0.007 0.000 1.257 66 W CB -0.755 28.709 29.460 0.007 0.000 1.120 66 W HN 0.115 nan 8.180 nan 0.000 0.551 67 S N -0.145 115.690 115.700 0.224 0.000 2.371 67 S HA -0.109 4.361 4.470 0.000 0.000 0.221 67 S C 1.279 175.933 174.600 0.090 0.000 1.036 67 S CA 1.428 59.705 58.200 0.128 0.000 0.965 67 S CB -0.250 63.005 63.200 0.091 0.000 0.845 67 S HN 0.106 nan 8.310 nan 0.000 0.475 68 D N 0.745 121.194 120.400 0.081 0.000 2.183 68 D HA 0.076 4.716 4.640 0.000 0.000 0.205 68 D C 1.931 178.265 176.300 0.057 0.000 0.962 68 D CA 0.626 54.659 54.000 0.055 0.000 0.849 68 D CB -0.211 40.613 40.800 0.040 0.000 0.978 68 D HN 0.222 nan 8.370 nan 0.000 0.488 69 V N 1.153 121.112 119.914 0.075 0.000 2.521 69 V HA -0.045 4.075 4.120 0.000 0.000 0.239 69 V C 1.532 177.668 176.094 0.071 0.000 1.053 69 V CA 1.115 63.456 62.300 0.069 0.000 1.073 69 V CB -0.111 31.756 31.823 0.074 0.000 0.746 69 V HN -0.003 nan 8.190 nan 0.000 0.476 70 D N -0.183 120.278 120.400 0.100 0.000 2.323 70 D HA -0.020 4.620 4.640 0.000 0.000 0.209 70 D C 0.523 176.842 176.300 0.030 0.000 0.973 70 D CA 0.274 54.311 54.000 0.061 0.000 0.874 70 D CB -0.042 40.794 40.800 0.059 0.000 0.930 70 D HN 0.550 nan 8.370 nan 0.000 0.521 71 E N 0.643 120.874 120.200 0.052 0.000 2.230 71 E HA -0.182 4.168 4.350 0.000 0.000 0.206 71 E C -0.092 176.519 176.600 0.019 0.000 1.309 71 E CA 0.036 56.459 56.400 0.038 0.000 0.697 71 E CB -0.682 29.035 29.700 0.029 0.000 1.146 71 E HN 0.248 nan 8.360 nan 0.000 0.363 72 M N 0.411 120.019 119.600 0.012 0.000 2.245 72 M HA 0.025 4.505 4.480 0.000 0.000 0.330 72 M C 1.336 177.644 176.300 0.013 0.000 1.098 72 M CA 0.656 55.943 55.300 -0.023 0.000 1.172 72 M CB 0.220 32.778 32.600 -0.070 0.000 1.467 72 M HN 0.054 nan 8.290 nan 0.000 0.454 73 D N 0.814 121.223 120.400 0.015 0.000 2.216 73 D HA 0.106 4.746 4.640 0.000 0.000 0.208 73 D C 0.065 176.350 176.300 -0.024 0.000 0.960 73 D CA 0.858 54.868 54.000 0.016 0.000 0.861 73 D CB 0.475 41.323 40.800 0.080 0.000 0.985 73 D HN 0.292 nan 8.370 nan 0.000 0.493 74 L N 0.927 122.136 121.223 -0.023 0.000 2.438 74 L HA 0.414 4.754 4.340 0.000 0.000 0.270 74 L C -1.560 175.314 176.870 0.007 0.000 0.972 74 L CA -0.494 54.333 54.840 -0.022 0.000 0.831 74 L CB 2.089 44.119 42.059 -0.049 0.000 1.273 74 L HN -0.214 nan 8.230 nan 0.000 0.405 75 I N 5.932 126.537 120.570 0.057 0.000 2.406 75 I HA 0.412 4.582 4.170 0.000 0.000 0.290 75 I C -0.845 175.337 176.117 0.110 0.000 0.999 75 I CA -0.591 60.787 61.300 0.130 0.000 1.124 75 I CB 1.673 39.821 38.000 0.246 0.000 1.289 75 I HN 0.440 nan 8.210 nan 0.000 0.441 76 L N 5.935 127.226 121.223 0.113 0.000 2.296 76 L HA 0.481 4.821 4.340 0.000 0.000 0.286 76 L C 0.338 177.279 176.870 0.118 0.000 1.023 76 L CA -0.546 54.347 54.840 0.090 0.000 0.812 76 L CB 1.878 43.974 42.059 0.062 0.000 1.223 76 L HN 0.626 nan 8.230 nan 0.000 0.421 77 T N 1.396 116.003 114.554 0.089 0.000 2.928 77 T HA 0.744 5.094 4.350 0.000 0.000 0.284 77 T C -0.433 174.301 174.700 0.057 0.000 1.008 77 T CA -0.774 61.372 62.100 0.076 0.000 1.057 77 T CB 1.440 70.337 68.868 0.048 0.000 1.018 77 T HN 0.369 nan 8.240 nan 0.000 0.493 78 L N 1.884 123.137 121.223 0.051 0.000 2.376 78 L HA 0.731 5.071 4.340 0.000 0.000 0.275 78 L C 0.651 177.540 176.870 0.031 0.000 0.987 78 L CA -0.725 54.139 54.840 0.041 0.000 0.828 78 L CB 1.196 43.280 42.059 0.042 0.000 1.249 78 L HN 1.313 nan 8.230 nan 0.000 0.409 79 G N 1.067 109.884 108.800 0.028 0.000 2.663 79 G HA2 0.301 4.261 3.960 0.000 0.000 0.686 79 G HA3 0.301 4.261 3.960 0.000 0.000 0.686 79 G C 0.367 175.280 174.900 0.022 0.000 1.288 79 G CA -0.208 44.907 45.100 0.024 0.000 0.836 79 G HN 1.388 nan 8.290 nan 0.000 0.584 80 G N -1.702 107.111 108.800 0.022 0.000 2.160 80 G HA2 0.088 4.048 3.960 0.000 0.000 0.251 80 G HA3 0.088 4.048 3.960 0.000 0.000 0.251 80 G C 1.125 176.040 174.900 0.026 0.000 1.008 80 G CA 1.751 46.862 45.100 0.019 0.000 0.724 80 G HN 2.585 nan 8.290 nan 0.000 0.514 81 T N -2.675 111.904 114.554 0.042 0.000 3.054 81 T HA 0.560 4.910 4.350 0.000 0.000 0.255 81 T C 1.491 176.252 174.700 0.101 0.000 1.035 81 T CA 1.051 63.184 62.100 0.054 0.000 0.941 81 T CB 1.100 70.000 68.868 0.054 0.000 1.026 81 T HN 1.183 nan 8.240 nan 0.000 0.533 82 G N 0.501 109.377 108.800 0.126 0.000 2.531 82 G HA2 0.492 4.452 3.960 0.000 0.000 0.253 82 G HA3 0.492 4.452 3.960 0.000 0.000 0.253 82 G C -0.184 174.904 174.900 0.314 0.000 1.439 82 G CA -0.713 44.536 45.100 0.249 0.000 1.056 82 G HN 0.150 nan 8.290 nan 0.000 0.555 83 F N -0.040 119.916 119.950 0.010 0.000 2.746 83 F HA 0.252 4.779 4.527 0.000 0.000 0.297 83 F C 1.996 177.798 175.800 0.004 0.000 1.113 83 F CA -0.347 57.658 58.000 0.009 0.000 1.367 83 F CB -0.410 38.599 39.000 0.015 0.000 1.111 83 F HN 0.064 nan 8.300 nan 0.000 0.590 84 T N 4.012 118.670 114.554 0.173 0.000 2.923 84 T HA -0.055 4.295 4.350 0.000 0.000 0.304 84 T C -1.225 173.502 174.700 0.045 0.000 1.044 84 T CA -0.519 61.632 62.100 0.085 0.000 1.141 84 T CB 0.665 69.569 68.868 0.061 0.000 1.023 84 T HN -0.010 nan 8.240 nan 0.000 0.533 85 P HA -0.040 nan 4.420 nan 0.000 0.222 85 P C 1.364 178.664 177.300 -0.000 0.000 1.147 85 P CA 0.755 63.859 63.100 0.006 0.000 0.790 85 P CB 0.251 31.955 31.700 0.006 0.000 0.780 86 R N -0.297 120.207 120.500 0.006 0.000 2.200 86 R HA 0.041 4.381 4.340 0.000 0.000 0.208 86 R C 0.117 176.417 176.300 0.000 0.000 1.033 86 R CA 0.471 56.572 56.100 0.001 0.000 1.000 86 R CB -0.806 29.495 30.300 0.002 0.000 0.906 86 R HN 0.263 nan 8.270 nan 0.000 0.462 87 D N 1.766 122.171 120.400 0.008 0.000 2.359 87 D HA -0.018 4.622 4.640 0.000 0.000 0.273 87 D C 1.075 177.370 176.300 -0.008 0.000 1.362 87 D CA 0.330 54.335 54.000 0.009 0.000 1.010 87 D CB 0.810 41.629 40.800 0.032 0.000 1.090 87 D HN 0.004 nan 8.370 nan 0.000 0.521 88 V N -0.003 119.904 119.914 -0.012 0.000 3.346 88 V HA 0.051 4.171 4.120 0.000 0.000 0.309 88 V C 1.663 177.745 176.094 -0.019 0.000 1.457 88 V CA -0.249 62.039 62.300 -0.020 0.000 1.069 88 V CB 0.400 32.210 31.823 -0.023 0.000 0.944 88 V HN 0.189 nan 8.190 nan 0.000 0.449 89 T N 2.311 116.858 114.554 -0.012 0.000 2.684 89 T HA -0.070 4.280 4.350 0.000 0.000 0.267 89 T C -0.204 174.490 174.700 -0.010 0.000 1.036 89 T CA 2.753 64.846 62.100 -0.011 0.000 1.148 89 T CB -1.067 67.801 68.868 -0.001 0.000 0.863 89 T HN 0.518 nan 8.240 nan 0.000 0.436 90 P HA -0.016 nan 4.420 nan 0.000 0.216 90 P C 1.294 178.585 177.300 -0.015 0.000 1.153 90 P CA 1.041 64.136 63.100 -0.008 0.000 0.848 90 P CB -0.022 31.672 31.700 -0.010 0.000 0.787 91 E N -0.098 120.088 120.200 -0.023 0.000 2.077 91 E HA -0.145 4.205 4.350 0.000 0.000 0.193 91 E C 2.153 178.740 176.600 -0.022 0.000 0.989 91 E CA 1.611 57.996 56.400 -0.024 0.000 0.800 91 E CB -1.368 28.314 29.700 -0.030 0.000 0.746 91 E HN 0.136 nan 8.360 nan 0.000 0.452 92 A N 0.248 123.054 122.820 -0.023 0.000 1.902 92 A HA -0.199 4.121 4.320 0.000 0.000 0.217 92 A C 2.377 179.948 177.584 -0.022 0.000 1.181 92 A CA 2.110 54.131 52.037 -0.027 0.000 0.623 92 A CB -1.040 17.939 19.000 -0.034 0.000 0.818 92 A HN 0.288 nan 8.150 nan 0.000 0.443 93 T N -0.085 114.459 114.554 -0.016 0.000 2.746 93 T HA -0.132 4.218 4.350 0.000 0.000 0.267 93 T C 1.926 176.623 174.700 -0.005 0.000 1.039 93 T CA 1.801 63.897 62.100 -0.008 0.000 1.142 93 T CB -0.201 68.667 68.868 0.001 0.000 0.866 93 T HN 0.537 nan 8.240 nan 0.000 0.444 94 K N 0.764 121.160 120.400 -0.007 0.000 2.147 94 K HA -0.026 4.294 4.320 0.000 0.000 0.205 94 K C 2.381 178.977 176.600 -0.007 0.000 1.049 94 K CA 0.850 57.134 56.287 -0.005 0.000 0.936 94 K CB 0.049 32.544 32.500 -0.008 0.000 0.722 94 K HN 0.089 nan 8.250 nan 0.000 0.446 95 K N 0.343 120.737 120.400 -0.011 0.000 2.211 95 K HA -0.083 4.237 4.320 0.000 0.000 0.203 95 K C 2.035 178.630 176.600 -0.009 0.000 1.050 95 K CA 1.368 57.648 56.287 -0.011 0.000 0.945 95 K CB 0.037 32.528 32.500 -0.015 0.000 0.732 95 K HN 0.230 nan 8.250 nan 0.000 0.451 96 V N -0.656 119.253 119.914 -0.008 0.000 3.565 96 V HA 0.146 4.266 4.120 0.000 0.000 0.260 96 V C 0.969 177.064 176.094 0.003 0.000 1.231 96 V CA -0.360 61.938 62.300 -0.004 0.000 1.100 96 V CB -0.571 31.247 31.823 -0.008 0.000 0.807 96 V HN 0.125 nan 8.190 nan 0.000 0.454 97 I N -0.664 119.909 120.570 0.004 0.000 2.720 97 I HA 0.443 4.613 4.170 0.000 0.000 0.287 97 I C 1.066 177.187 176.117 0.006 0.000 1.090 97 I CA 0.280 61.584 61.300 0.008 0.000 1.384 97 I CB 0.758 38.764 38.000 0.010 0.000 1.420 97 I HN 0.062 nan 8.210 nan 0.000 0.575 98 E N 2.748 122.952 120.200 0.006 0.000 2.290 98 E HA 0.243 4.593 4.350 0.000 0.000 0.199 98 E C -0.176 176.427 176.600 0.004 0.000 0.912 98 E CA 0.158 56.561 56.400 0.005 0.000 0.924 98 E CB 0.395 30.098 29.700 0.005 0.000 0.901 98 E HN 0.552 nan 8.360 nan 0.000 0.487 99 R N 1.659 122.161 120.500 0.004 0.000 2.473 99 R HA 0.283 4.623 4.340 0.000 0.000 0.303 99 R C -0.948 175.355 176.300 0.005 0.000 1.002 99 R CA -0.280 55.822 56.100 0.003 0.000 0.884 99 R CB 1.841 32.141 30.300 0.000 0.000 1.173 99 R HN 0.042 nan 8.270 nan 0.000 0.464 100 E N 1.251 121.455 120.200 0.007 0.000 2.398 100 E HA 0.036 4.386 4.350 0.000 0.000 0.263 100 E C 0.084 176.691 176.600 0.012 0.000 1.046 100 E CA 0.274 56.680 56.400 0.011 0.000 0.908 100 E CB 0.788 30.496 29.700 0.014 0.000 0.963 100 E HN 0.481 nan 8.360 nan 0.000 0.431 101 T N -0.597 113.966 114.554 0.016 0.000 3.427 101 T HA 0.224 4.574 4.350 0.000 0.000 0.306 101 T C -2.050 172.669 174.700 0.033 0.000 1.733 101 T CA -1.613 60.498 62.100 0.017 0.000 1.599 101 T CB 0.666 69.541 68.868 0.012 0.000 0.964 101 T HN 0.215 nan 8.240 nan 0.000 0.701 102 P HA -0.013 nan 4.420 nan 0.000 0.222 102 P C 1.860 179.219 177.300 0.098 0.000 1.147 102 P CA 0.827 63.967 63.100 0.066 0.000 0.790 102 P CB -0.276 31.461 31.700 0.061 0.000 0.780 103 G N 0.782 109.617 108.800 0.058 0.000 2.422 103 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 103 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 103 G C 1.647 176.610 174.900 0.105 0.000 1.146 103 G CA 0.432 45.565 45.100 0.055 0.000 0.769 103 G HN 0.234 nan 8.290 nan 0.000 0.547 104 L N -0.132 121.136 121.223 0.075 0.000 2.083 104 L HA -0.020 4.320 4.340 0.000 0.000 0.209 104 L C 2.877 179.803 176.870 0.093 0.000 1.083 104 L CA 0.605 55.488 54.840 0.072 0.000 0.752 104 L CB -0.453 41.632 42.059 0.044 0.000 0.899 104 L HN 0.193 nan 8.230 nan 0.000 0.433 105 L N -1.377 119.907 121.223 0.101 0.000 2.109 105 L HA -0.201 4.139 4.340 0.000 0.000 0.207 105 L C 2.558 179.499 176.870 0.118 0.000 1.086 105 L CA 1.178 56.072 54.840 0.090 0.000 0.760 105 L CB -0.489 41.616 42.059 0.077 0.000 0.910 105 L HN 0.157 nan 8.230 nan 0.000 0.437 106 F N 0.434 120.392 119.950 0.013 0.000 2.102 106 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 106 F C 2.330 178.137 175.800 0.012 0.000 1.105 106 F CA 1.555 59.563 58.000 0.013 0.000 1.239 106 F CB -0.043 38.963 39.000 0.010 0.000 0.991 106 F HN -0.271 nan 8.300 nan 0.000 0.474 107 V N 0.884 121.012 119.914 0.358 0.000 2.287 107 V HA -0.379 3.741 4.120 0.000 0.000 0.248 107 V C 2.386 178.535 176.094 0.092 0.000 1.053 107 V CA 2.329 64.764 62.300 0.226 0.000 1.027 107 V CB -0.672 31.247 31.823 0.160 0.000 0.646 107 V HN 0.406 nan 8.190 nan 0.000 0.447 108 M N -1.377 118.263 119.600 0.067 0.000 2.108 108 M HA -0.250 4.230 4.480 0.000 0.000 0.261 108 M C 2.296 178.595 176.300 -0.002 0.000 1.066 108 M CA 2.157 57.476 55.300 0.032 0.000 1.107 108 M CB -0.465 32.155 32.600 0.034 0.000 1.356 108 M HN 0.386 nan 8.290 nan 0.000 0.406 109 M N 0.457 120.035 119.600 -0.038 0.000 2.099 109 M HA -0.207 4.273 4.480 0.000 0.000 0.262 109 M C 2.126 178.353 176.300 -0.122 0.000 1.067 109 M CA 1.909 57.155 55.300 -0.089 0.000 1.124 109 M CB -0.572 31.940 32.600 -0.146 0.000 1.353 109 M HN 0.213 nan 8.290 nan 0.000 0.410 110 Q N -0.402 119.295 119.800 -0.171 0.000 2.061 110 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 110 Q C 1.797 177.769 176.000 -0.046 0.000 0.984 110 Q CA 1.927 57.646 55.803 -0.140 0.000 0.846 110 Q CB -0.074 28.617 28.738 -0.079 0.000 0.902 110 Q HN 0.509 nan 8.270 nan 0.000 0.421 111 E N 0.088 120.282 120.200 -0.009 0.000 2.047 111 E HA -0.141 4.209 4.350 0.000 0.000 0.191 111 E C 1.897 178.495 176.600 -0.003 0.000 0.987 111 E CA 1.081 57.484 56.400 0.005 0.000 0.799 111 E CB -0.406 29.307 29.700 0.022 0.000 0.752 111 E HN 0.467 nan 8.360 nan 0.000 0.449 112 A N 1.291 124.107 122.820 -0.007 0.000 1.940 112 A HA -0.134 4.186 4.320 0.000 0.000 0.219 112 A C 2.340 179.918 177.584 -0.011 0.000 1.176 112 A CA 1.061 53.097 52.037 -0.001 0.000 0.631 112 A CB -0.720 18.283 19.000 0.005 0.000 0.814 112 A HN 0.188 nan 8.150 nan 0.000 0.446 113 L N -1.009 120.193 121.223 -0.034 0.000 2.362 113 L HA -0.124 4.216 4.340 0.000 0.000 0.219 113 L C 2.282 179.128 176.870 -0.040 0.000 1.134 113 L CA 1.042 55.853 54.840 -0.049 0.000 0.807 113 L CB -0.236 41.778 42.059 -0.075 0.000 0.927 113 L HN 0.360 nan 8.230 nan 0.000 0.447 114 K N -0.083 120.303 120.400 -0.025 0.000 2.288 114 K HA -0.035 4.285 4.320 0.000 0.000 0.201 114 K C 1.898 178.493 176.600 -0.009 0.000 1.048 114 K CA 0.958 57.236 56.287 -0.016 0.000 0.956 114 K CB 0.117 32.614 32.500 -0.005 0.000 0.746 114 K HN 0.306 nan 8.250 nan 0.000 0.461 115 I N -0.476 120.093 120.570 -0.002 0.000 2.429 115 I HA -0.074 4.096 4.170 0.000 0.000 0.247 115 I C 1.060 177.187 176.117 0.016 0.000 1.099 115 I CA 0.575 61.881 61.300 0.010 0.000 1.422 115 I CB 0.553 38.564 38.000 0.019 0.000 1.112 115 I HN -0.016 nan 8.210 nan 0.000 0.430 116 T N -0.093 114.469 114.554 0.014 0.000 2.982 116 T HA 0.279 4.629 4.350 0.000 0.000 0.321 116 T C -2.326 172.339 174.700 -0.058 0.000 1.229 116 T CA -1.480 60.631 62.100 0.018 0.000 1.044 116 T CB 1.890 70.845 68.868 0.144 0.000 1.184 116 T HN -0.199 nan 8.240 nan 0.000 0.477 117 P HA 0.068 nan 4.420 nan 0.000 0.228 117 P C 1.209 178.312 177.300 -0.328 0.000 1.151 117 P CA 0.713 63.639 63.100 -0.289 0.000 0.770 117 P CB -0.179 31.280 31.700 -0.401 0.000 0.786 118 F N 0.743 120.656 119.950 -0.061 0.000 2.546 118 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 118 F C 2.514 178.268 175.800 -0.075 0.000 1.120 118 F CA 0.600 58.551 58.000 -0.081 0.000 1.456 118 F CB -1.002 37.954 39.000 -0.074 0.000 1.088 118 F HN -0.042 nan 8.300 nan 0.000 0.572 119 A N 1.081 123.938 122.820 0.062 0.000 1.986 119 A HA -0.261 4.059 4.320 0.000 0.000 0.220 119 A C 2.264 179.854 177.584 0.010 0.000 1.171 119 A CA 1.816 53.871 52.037 0.030 0.000 0.640 119 A CB -0.900 18.100 19.000 0.001 0.000 0.811 119 A HN 0.578 nan 8.150 nan 0.000 0.451 120 M N -1.067 118.517 119.600 -0.026 0.000 2.549 120 M HA 0.058 4.538 4.480 0.000 0.000 0.260 120 M C 0.919 177.232 176.300 0.021 0.000 1.076 120 M CA 1.505 56.794 55.300 -0.019 0.000 1.090 120 M CB -0.494 32.072 32.600 -0.057 0.000 1.418 120 M HN 0.257 nan 8.290 nan 0.000 0.486 121 L N 0.766 121.974 121.223 -0.026 0.000 2.599 121 L HA 0.169 4.509 4.340 0.000 0.000 0.230 121 L C 1.282 178.280 176.870 0.213 0.000 1.141 121 L CA -0.408 54.390 54.840 -0.070 0.000 0.877 121 L CB -0.429 41.431 42.059 -0.332 0.000 1.009 121 L HN 0.371 nan 8.230 nan 0.000 0.447 122 S N 0.970 116.758 115.700 0.146 0.000 2.528 122 S HA 0.208 4.678 4.470 0.000 0.000 0.277 122 S C 0.860 175.552 174.600 0.153 0.000 1.297 122 S CA -0.457 57.826 58.200 0.138 0.000 1.052 122 S CB 0.590 63.835 63.200 0.076 0.000 0.917 122 S HN 0.350 nan 8.310 nan 0.000 0.492 123 R N 2.907 123.483 120.500 0.127 0.000 2.633 123 R HA 0.216 4.556 4.340 0.000 0.000 0.348 123 R C -0.028 176.295 176.300 0.038 0.000 1.100 123 R CA -0.290 55.851 56.100 0.068 0.000 1.068 123 R CB 0.427 30.733 30.300 0.011 0.000 1.351 123 R HN 0.497 nan 8.270 nan 0.000 0.575 124 S N 1.520 117.247 115.700 0.044 0.000 2.558 124 S HA 0.197 4.667 4.470 0.000 0.000 0.291 124 S C 0.413 175.029 174.600 0.027 0.000 1.306 124 S CA -0.124 58.097 58.200 0.034 0.000 1.056 124 S CB 0.922 64.144 63.200 0.037 0.000 0.836 124 S HN 0.446 nan 8.310 nan 0.000 0.504 125 A N 1.745 124.578 122.820 0.022 0.000 2.309 125 A HA 0.962 5.282 4.320 0.000 0.000 0.317 125 A C -0.229 177.370 177.584 0.025 0.000 1.134 125 A CA -0.387 51.662 52.037 0.021 0.000 0.866 125 A CB 1.257 20.265 19.000 0.012 0.000 1.329 125 A HN 1.276 nan 8.150 nan 0.000 0.477 126 A N -1.236 121.599 122.820 0.024 0.000 2.605 126 A HA 0.868 5.188 4.320 0.000 0.000 0.294 126 A C -0.296 177.300 177.584 0.020 0.000 1.062 126 A CA 0.124 52.176 52.037 0.024 0.000 0.682 126 A CB 1.050 20.067 19.000 0.028 0.000 1.278 126 A HN 2.612 nan 8.150 nan 0.000 0.410 127 G N -0.504 108.306 108.800 0.017 0.000 2.349 127 G HA2 0.544 4.504 3.960 0.000 0.000 0.294 127 G HA3 0.544 4.504 3.960 0.000 0.000 0.294 127 G C -1.696 173.210 174.900 0.011 0.000 1.380 127 G CA -0.569 44.539 45.100 0.012 0.000 0.811 127 G HN 0.887 nan 8.290 nan 0.000 0.519 128 I N 0.534 121.108 120.570 0.006 0.000 2.359 128 I HA 0.564 4.734 4.170 0.000 0.000 0.294 128 I C 0.419 176.542 176.117 0.010 0.000 0.987 128 I CA -0.681 60.622 61.300 0.005 0.000 1.225 128 I CB 1.868 39.866 38.000 -0.003 0.000 1.366 128 I HN 0.435 nan 8.210 nan 0.000 0.466 129 R N 4.624 125.134 120.500 0.016 0.000 2.437 129 R HA 0.583 4.923 4.340 0.000 0.000 0.310 129 R C 0.595 176.908 176.300 0.021 0.000 0.955 129 R CA 0.317 56.428 56.100 0.019 0.000 0.851 129 R CB 1.408 31.723 30.300 0.025 0.000 1.161 129 R HN 0.875 nan 8.270 nan 0.000 0.446 130 G N 2.547 111.357 108.800 0.016 0.000 2.634 130 G HA2 -0.420 3.540 3.960 0.000 0.000 0.318 130 G HA3 -0.420 3.540 3.960 0.000 0.000 0.318 130 G C 0.230 175.138 174.900 0.013 0.000 1.207 130 G CA 0.718 45.828 45.100 0.016 0.000 0.987 130 G HN 0.937 nan 8.290 nan 0.000 0.547 131 S N -0.590 115.120 115.700 0.017 0.000 2.624 131 S HA 0.575 5.045 4.470 0.000 0.000 0.246 131 S C 0.112 174.720 174.600 0.012 0.000 1.072 131 S CA 0.803 59.010 58.200 0.011 0.000 1.045 131 S CB 0.736 63.945 63.200 0.015 0.000 0.851 131 S HN 0.860 nan 8.310 nan 0.000 0.480 132 T N 2.929 117.495 114.554 0.019 0.000 2.779 132 T HA 0.496 4.846 4.350 0.000 0.000 0.280 132 T C -0.733 173.975 174.700 0.013 0.000 0.987 132 T CA -0.468 61.646 62.100 0.023 0.000 0.966 132 T CB 1.337 70.237 68.868 0.053 0.000 0.933 132 T HN 0.343 nan 8.240 nan 0.000 0.442 133 L N 5.469 126.689 121.223 -0.004 0.000 2.281 133 L HA 0.520 4.860 4.340 0.000 0.000 0.285 133 L C -0.811 176.070 176.870 0.018 0.000 1.074 133 L CA -0.093 54.743 54.840 -0.006 0.000 0.817 133 L CB -0.064 41.973 42.059 -0.037 0.000 1.168 133 L HN 0.586 nan 8.230 nan 0.000 0.434 134 I N 6.862 127.449 120.570 0.028 0.000 2.339 134 I HA 0.376 4.546 4.170 0.000 0.000 0.290 134 I C -0.532 175.606 176.117 0.035 0.000 0.994 134 I CA -0.360 60.967 61.300 0.045 0.000 1.191 134 I CB 1.147 39.176 38.000 0.049 0.000 1.343 134 I HN 0.477 nan 8.210 nan 0.000 0.458 135 I N 5.835 126.429 120.570 0.040 0.000 2.410 135 I HA 0.291 4.461 4.170 0.000 0.000 0.286 135 I C -0.523 175.618 176.117 0.040 0.000 1.009 135 I CA -0.785 60.536 61.300 0.035 0.000 1.111 135 I CB 1.358 39.376 38.000 0.029 0.000 1.262 135 I HN 0.487 nan 8.210 nan 0.000 0.443 136 N N 7.753 126.474 118.700 0.036 0.000 2.497 136 N HA 0.464 5.204 4.740 0.000 0.000 0.268 136 N C -0.655 174.877 175.510 0.036 0.000 1.171 136 N CA 0.250 53.321 53.050 0.035 0.000 0.948 136 N CB 1.214 39.719 38.487 0.029 0.000 1.069 136 N HN 0.533 nan 8.380 nan 0.000 0.460 137 M N 1.681 121.304 119.600 0.038 0.000 2.572 137 M HA 0.426 4.906 4.480 0.000 0.000 0.299 137 M C -2.471 173.850 176.300 0.036 0.000 1.205 137 M CA -1.961 53.360 55.300 0.036 0.000 0.876 137 M CB 2.748 35.370 32.600 0.036 0.000 1.728 137 M HN 0.155 nan 8.290 nan 0.000 0.458 138 P HA 0.094 nan 4.420 nan 0.000 0.269 138 P C 0.483 177.800 177.300 0.029 0.000 1.215 138 P CA 0.016 63.137 63.100 0.034 0.000 0.780 138 P CB 0.439 32.159 31.700 0.033 0.000 0.898 139 G N 1.470 110.286 108.800 0.026 0.000 2.598 139 G HA2 -0.098 3.862 3.960 0.000 0.000 0.215 139 G HA3 -0.098 3.862 3.960 0.000 0.000 0.215 139 G C 0.362 175.271 174.900 0.016 0.000 1.131 139 G CA -0.076 45.036 45.100 0.021 0.000 0.785 139 G HN 0.655 nan 8.290 nan 0.000 0.539 140 N N 0.659 119.367 118.700 0.013 0.000 2.518 140 N HA 0.194 4.934 4.740 0.000 0.000 0.283 140 N C -2.304 173.213 175.510 0.012 0.000 1.119 140 N CA -1.563 51.492 53.050 0.008 0.000 0.983 140 N CB 2.078 40.566 38.487 0.001 0.000 1.139 140 N HN -0.224 nan 8.380 nan 0.000 0.465 141 P HA -0.151 nan 4.420 nan 0.000 0.217 141 P C 0.741 178.049 177.300 0.013 0.000 1.151 141 P CA 1.381 64.489 63.100 0.012 0.000 0.849 141 P CB 0.216 31.921 31.700 0.009 0.000 0.787 142 N N -1.250 117.456 118.700 0.011 0.000 2.457 142 N HA 0.001 4.741 4.740 0.000 0.000 0.180 142 N C 1.588 177.108 175.510 0.016 0.000 1.050 142 N CA 0.956 54.014 53.050 0.013 0.000 0.906 142 N CB -0.568 37.926 38.487 0.011 0.000 0.968 142 N HN 0.072 nan 8.380 nan 0.000 0.445 143 A N 0.529 123.360 122.820 0.018 0.000 1.902 143 A HA -0.081 4.239 4.320 0.000 0.000 0.217 143 A C 2.354 179.952 177.584 0.022 0.000 1.181 143 A CA 1.211 53.260 52.037 0.021 0.000 0.623 143 A CB -0.695 18.319 19.000 0.023 0.000 0.818 143 A HN 0.087 nan 8.150 nan 0.000 0.443 144 V N -0.122 119.806 119.914 0.023 0.000 2.407 144 V HA -0.243 3.877 4.120 0.000 0.000 0.248 144 V C 2.988 179.094 176.094 0.021 0.000 1.055 144 V CA 1.875 64.189 62.300 0.024 0.000 1.049 144 V CB -1.226 30.612 31.823 0.025 0.000 0.662 144 V HN 0.617 nan 8.190 nan 0.000 0.455 145 A N -0.204 122.627 122.820 0.019 0.000 1.898 145 A HA -0.203 4.117 4.320 0.000 0.000 0.216 145 A C 2.183 179.778 177.584 0.018 0.000 1.181 145 A CA 1.723 53.771 52.037 0.018 0.000 0.620 145 A CB -0.386 18.623 19.000 0.016 0.000 0.819 145 A HN 0.599 nan 8.150 nan 0.000 0.442 146 E N -0.756 119.456 120.200 0.019 0.000 2.047 146 E HA -0.163 4.187 4.350 0.000 0.000 0.191 146 E C 2.082 178.695 176.600 0.022 0.000 0.987 146 E CA 1.391 57.803 56.400 0.020 0.000 0.799 146 E CB -0.364 29.348 29.700 0.019 0.000 0.752 146 E HN 0.661 nan 8.360 nan 0.000 0.449 147 C N 0.402 119.716 119.300 0.023 0.000 2.429 147 C HA -0.104 4.356 4.460 0.000 0.000 0.277 147 C C 2.685 177.690 174.990 0.025 0.000 1.262 147 C CA 0.541 59.575 59.018 0.026 0.000 1.733 147 C CB -0.561 27.195 27.740 0.027 0.000 2.010 147 C HN 0.452 nan 8.230 nan 0.000 0.483 148 M N 1.027 120.641 119.600 0.023 0.000 2.175 148 M HA -0.109 4.371 4.480 0.000 0.000 0.264 148 M C 2.077 178.390 176.300 0.021 0.000 1.063 148 M CA 1.549 56.861 55.300 0.021 0.000 1.119 148 M CB -0.679 31.932 32.600 0.019 0.000 1.377 148 M HN 0.439 nan 8.290 nan 0.000 0.415 149 E N -0.721 119.492 120.200 0.021 0.000 2.110 149 E HA -0.175 4.175 4.350 0.000 0.000 0.193 149 E C 1.819 178.433 176.600 0.024 0.000 0.988 149 E CA 1.183 57.596 56.400 0.021 0.000 0.804 149 E CB -0.092 29.620 29.700 0.019 0.000 0.745 149 E HN 0.600 nan 8.360 nan 0.000 0.458 150 A N 0.708 123.544 122.820 0.027 0.000 1.898 150 A HA -0.109 4.211 4.320 0.000 0.000 0.216 150 A C 2.100 179.706 177.584 0.036 0.000 1.181 150 A CA 0.954 53.011 52.037 0.034 0.000 0.620 150 A CB -0.403 18.619 19.000 0.037 0.000 0.819 150 A HN 0.275 nan 8.150 nan 0.000 0.442 151 L N -1.113 120.130 121.223 0.032 0.000 2.270 151 L HA -0.007 4.333 4.340 0.000 0.000 0.210 151 L C 2.303 179.188 176.870 0.025 0.000 1.104 151 L CA 0.018 54.876 54.840 0.030 0.000 0.804 151 L CB -0.360 41.714 42.059 0.025 0.000 0.937 151 L HN 0.286 nan 8.230 nan 0.000 0.450 152 L N 1.286 122.522 121.223 0.023 0.000 2.043 152 L HA -0.131 4.209 4.340 0.000 0.000 0.212 152 L C -0.242 176.642 176.870 0.024 0.000 1.075 152 L CA 2.190 57.043 54.840 0.022 0.000 0.752 152 L CB -1.743 40.329 42.059 0.022 0.000 0.891 152 L HN 0.111 nan 8.230 nan 0.000 0.432 153 P HA -0.124 nan 4.420 nan 0.000 0.218 153 P C 0.850 178.165 177.300 0.026 0.000 1.146 153 P CA 1.834 64.947 63.100 0.022 0.000 0.813 153 P CB 0.011 31.722 31.700 0.019 0.000 0.778 154 A N -2.578 120.262 122.820 0.032 0.000 2.390 154 A HA 0.169 4.489 4.320 0.000 0.000 0.225 154 A C 1.623 179.238 177.584 0.051 0.000 1.232 154 A CA -0.094 51.972 52.037 0.048 0.000 0.964 154 A CB -0.805 18.220 19.000 0.043 0.000 1.064 154 A HN 0.045 nan 8.150 nan 0.000 0.525 155 L N 0.686 121.923 121.223 0.024 0.000 2.141 155 L HA -0.050 4.290 4.340 0.000 0.000 0.209 155 L C 2.157 179.005 176.870 -0.036 0.000 1.094 155 L CA 2.276 57.110 54.840 -0.010 0.000 0.763 155 L CB -0.482 41.568 42.059 -0.016 0.000 0.908 155 L HN 0.473 nan 8.230 nan 0.000 0.437 156 K N -1.456 118.950 120.400 0.010 0.000 2.009 156 K HA -0.308 4.012 4.320 0.000 0.000 0.210 156 K C 2.275 178.906 176.600 0.053 0.000 1.049 156 K CA 1.994 58.303 56.287 0.035 0.000 0.929 156 K CB -0.308 32.247 32.500 0.092 0.000 0.714 156 K HN 0.411 nan 8.250 nan 0.000 0.440 157 H N -0.011 119.051 119.070 -0.013 0.000 2.387 157 H HA 0.007 4.563 4.556 0.000 0.000 0.299 157 H C 1.678 176.987 175.328 -0.032 0.000 1.090 157 H CA 1.663 57.706 56.048 -0.008 0.000 1.332 157 H CB -0.244 29.517 29.762 -0.001 0.000 1.386 157 H HN 0.396 nan 8.280 nan 0.000 0.516 158 A N 0.429 123.216 122.820 -0.055 0.000 1.892 158 A HA -0.177 4.143 4.320 0.000 0.000 0.218 158 A C 2.514 179.989 177.584 -0.181 0.000 1.188 158 A CA 1.852 53.820 52.037 -0.115 0.000 0.631 158 A CB -0.983 17.975 19.000 -0.070 0.000 0.822 158 A HN 0.464 nan 8.150 nan 0.000 0.447 159 L N -1.099 119.974 121.223 -0.250 0.000 2.093 159 L HA -0.150 4.190 4.340 0.000 0.000 0.208 159 L C 2.615 179.332 176.870 -0.254 0.000 1.085 159 L CA 1.733 56.326 54.840 -0.412 0.000 0.755 159 L CB -0.395 41.093 42.059 -0.952 0.000 0.904 159 L HN 0.443 nan 8.230 nan 0.000 0.435 160 K N 0.071 120.394 120.400 -0.129 0.000 2.026 160 K HA -0.222 4.098 4.320 0.000 0.000 0.208 160 K C 2.193 178.735 176.600 -0.096 0.000 1.048 160 K CA 1.469 57.757 56.287 0.001 0.000 0.929 160 K CB -0.009 32.509 32.500 0.030 0.000 0.713 160 K HN 0.293 nan 8.250 nan 0.000 0.439 161 Q N 0.173 119.832 119.800 -0.235 0.000 2.135 161 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 161 Q C 2.017 177.955 176.000 -0.104 0.000 0.981 161 Q CA 1.560 57.240 55.803 -0.206 0.000 0.856 161 Q CB -0.084 28.488 28.738 -0.276 0.000 0.902 161 Q HN 0.397 nan 8.270 nan 0.000 0.425 162 I N -0.063 120.451 120.570 -0.093 0.000 2.916 162 I HA -0.236 3.934 4.170 0.000 0.000 0.267 162 I C 0.893 176.999 176.117 -0.019 0.000 1.263 162 I CA 0.644 61.911 61.300 -0.054 0.000 1.471 162 I CB 0.001 37.964 38.000 -0.062 0.000 1.089 162 I HN 0.177 nan 8.210 nan 0.000 0.468 163 K N -0.430 119.967 120.400 -0.004 0.000 8.616 163 K HA -0.143 4.177 4.320 0.000 0.000 0.323 163 K C 0.219 176.863 176.600 0.073 0.000 1.244 163 K CA 1.280 57.584 56.287 0.028 0.000 1.244 163 K CB -1.709 30.800 32.500 0.015 0.000 0.594 163 K HN 0.479 nan 8.250 nan 0.000 0.795 164 G N 0.000 108.836 108.800 0.060 0.000 5.446 164 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 164 G CA 0.000 nan 45.100 nan 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925