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_F 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 0.000 176.433 176.600 -0.278 0.000 1.382 5 E CA 0.000 56.265 56.400 -0.225 0.000 0.976 5 E CB 0.000 29.510 29.700 -0.317 0.000 0.812 6 Y N 2.360 122.647 120.300 -0.023 0.000 2.326 6 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 6 Y C -0.139 175.736 175.900 -0.041 0.000 1.023 6 Y CA -0.978 57.106 58.100 -0.027 0.000 1.143 6 Y CB 1.512 39.959 38.460 -0.021 0.000 1.183 6 Y HN -0.184 nan 8.280 nan 0.000 0.485 7 K N 3.960 124.433 120.400 0.122 0.000 2.267 7 K HA 0.377 4.697 4.320 -0.000 0.000 0.282 7 K C -0.992 175.597 176.600 -0.019 0.000 1.078 7 K CA -0.424 55.871 56.287 0.013 0.000 0.903 7 K CB 1.038 33.523 32.500 -0.026 0.000 1.111 7 K HN 0.358 nan 8.250 nan 0.000 0.475 8 V N 2.142 122.030 119.914 -0.044 0.000 2.472 8 V HA 0.577 4.697 4.120 -0.000 0.000 0.290 8 V C -0.016 175.973 176.094 -0.174 0.000 1.037 8 V CA -0.867 61.388 62.300 -0.074 0.000 0.908 8 V CB 1.455 33.258 31.823 -0.033 0.000 0.985 8 V HN 0.845 nan 8.190 nan 0.000 0.454 9 A N 5.370 128.049 122.820 -0.236 0.000 2.386 9 A HA 0.909 5.229 4.320 -0.000 0.000 0.311 9 A C -0.934 176.557 177.584 -0.155 0.000 1.068 9 A CA -0.591 51.173 52.037 -0.456 0.000 0.743 9 A CB 1.239 19.521 19.000 -1.197 0.000 1.258 9 A HN 0.741 nan 8.150 nan 0.000 0.429 10 I N 2.550 123.095 120.570 -0.043 0.000 2.410 10 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 10 I C -1.151 175.171 176.117 0.341 0.000 1.009 10 I CA -0.655 60.739 61.300 0.157 0.000 1.111 10 I CB 1.692 39.736 38.000 0.074 0.000 1.262 10 I HN 0.544 nan 8.210 nan 0.000 0.443 11 L N 6.536 127.979 121.223 0.366 0.000 2.272 11 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 11 L C -0.099 176.841 176.870 0.117 0.000 1.032 11 L CA 0.377 55.367 54.840 0.249 0.000 0.810 11 L CB 1.536 43.651 42.059 0.095 0.000 1.205 11 L HN 0.466 nan 8.230 nan 0.000 0.422 12 T N 4.872 119.478 114.554 0.087 0.000 2.767 12 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 12 T C -0.519 174.194 174.700 0.022 0.000 0.963 12 T CA -0.280 61.851 62.100 0.052 0.000 1.019 12 T CB 0.910 69.808 68.868 0.051 0.000 0.923 12 T HN 0.365 nan 8.240 nan 0.000 0.468 13 V N 3.684 123.607 119.914 0.014 0.000 2.334 13 V HA 0.733 4.853 4.120 -0.000 0.000 0.281 13 V C 0.019 176.115 176.094 0.004 0.000 1.016 13 V CA -0.534 61.766 62.300 -0.001 0.000 0.832 13 V CB 1.198 33.017 31.823 -0.006 0.000 0.999 13 V HN 0.903 nan 8.190 nan 0.000 0.439 14 S N 2.774 118.473 115.700 -0.000 0.000 2.584 14 S HA 0.241 4.711 4.470 -0.000 0.000 0.282 14 S C 0.232 174.831 174.600 -0.001 0.000 1.138 14 S CA -0.603 57.598 58.200 0.002 0.000 0.987 14 S CB 1.482 64.686 63.200 0.007 0.000 1.137 14 S HN 0.698 nan 8.310 nan 0.000 0.457 15 D N 3.099 123.497 120.400 -0.002 0.000 2.106 15 D HA -0.092 4.548 4.640 -0.000 0.000 0.191 15 D C 1.820 178.119 176.300 -0.002 0.000 0.997 15 D CA 2.083 56.081 54.000 -0.004 0.000 0.834 15 D CB -0.344 40.454 40.800 -0.003 0.000 0.956 15 D HN 0.685 nan 8.370 nan 0.000 0.448 16 T N 0.598 115.152 114.554 0.000 0.000 2.597 16 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 16 T C 2.216 176.917 174.700 0.002 0.000 1.053 16 T CA 1.503 63.603 62.100 0.001 0.000 1.165 16 T CB -0.480 68.389 68.868 0.001 0.000 0.863 16 T HN -0.022 nan 8.240 nan 0.000 0.427 17 V N 1.103 121.020 119.914 0.004 0.000 2.358 17 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 17 V C 2.695 178.793 176.094 0.006 0.000 1.047 17 V CA 1.895 64.199 62.300 0.007 0.000 1.035 17 V CB -0.834 30.996 31.823 0.011 0.000 0.658 17 V HN 0.540 nan 8.190 nan 0.000 0.452 18 S N 0.522 116.223 115.700 0.003 0.000 2.382 18 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 18 S C 1.937 176.537 174.600 0.000 0.000 1.027 18 S CA 1.436 59.636 58.200 0.001 0.000 0.991 18 S CB -0.286 62.910 63.200 -0.006 0.000 0.823 18 S HN 0.600 nan 8.310 nan 0.000 0.469 19 A N -0.237 122.583 122.820 -0.000 0.000 2.206 19 A HA 0.460 4.780 4.320 -0.000 0.000 0.211 19 A C 1.786 179.371 177.584 0.001 0.000 1.158 19 A CA 0.997 53.034 52.037 -0.000 0.000 0.761 19 A CB -1.187 17.813 19.000 -0.001 0.000 0.801 19 A HN 1.445 nan 8.150 nan 0.000 0.473 20 G N -2.059 106.743 108.800 0.003 0.000 2.159 20 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.256 20 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.256 20 G C 1.053 175.955 174.900 0.004 0.000 0.977 20 G CA 0.767 45.869 45.100 0.004 0.000 0.652 20 G HN 1.457 nan 8.290 nan 0.000 0.531 21 A N -0.410 122.412 122.820 0.002 0.000 2.206 21 A HA 0.617 4.937 4.320 -0.000 0.000 0.211 21 A C 1.488 179.073 177.584 0.002 0.000 1.158 21 A CA 1.715 53.753 52.037 0.002 0.000 0.761 21 A CB -0.001 19.000 19.000 0.001 0.000 0.801 21 A HN 2.115 nan 8.150 nan 0.000 0.473 22 G N -1.092 107.710 108.800 0.003 0.000 2.576 22 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 22 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 22 G C -3.452 171.452 174.900 0.006 0.000 1.442 22 G CA -0.754 44.348 45.100 0.004 0.000 0.792 22 G HN -0.009 nan 8.290 nan 0.000 0.491 23 P HA 0.344 nan 4.420 nan 0.000 0.281 23 P C -1.317 175.989 177.300 0.011 0.000 1.264 23 P CA -0.390 62.715 63.100 0.009 0.000 0.824 23 P CB 1.851 33.556 31.700 0.008 0.000 1.092 24 D N 0.978 121.386 120.400 0.014 0.000 2.347 24 D HA 0.119 4.759 4.640 -0.000 0.000 0.235 24 D C 0.825 177.134 176.300 0.016 0.000 1.149 24 D CA -0.146 53.864 54.000 0.017 0.000 0.850 24 D CB 0.462 41.277 40.800 0.024 0.000 1.061 24 D HN 0.193 nan 8.370 nan 0.000 0.487 25 R N 1.755 122.263 120.500 0.014 0.000 2.265 25 R HA 0.102 4.442 4.340 -0.000 0.000 0.194 25 R C 1.433 177.741 176.300 0.014 0.000 0.931 25 R CA 0.150 56.257 56.100 0.012 0.000 1.032 25 R CB 0.495 30.799 30.300 0.008 0.000 0.980 25 R HN 0.274 nan 8.270 nan 0.000 0.497 26 S N -0.244 115.467 115.700 0.018 0.000 2.460 26 S HA 0.052 4.522 4.470 -0.000 0.000 0.226 26 S C 1.922 176.537 174.600 0.026 0.000 1.057 26 S CA 0.590 58.802 58.200 0.021 0.000 0.948 26 S CB 0.075 63.288 63.200 0.022 0.000 0.822 26 S HN 0.480 nan 8.310 nan 0.000 0.512 27 G N 3.850 112.669 108.800 0.031 0.000 2.681 27 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 27 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 27 G C -0.551 174.367 174.900 0.029 0.000 1.210 27 G CA 1.498 46.620 45.100 0.037 0.000 0.783 27 G HN 0.454 nan 8.290 nan 0.000 0.609 28 P HA -0.090 nan 4.420 nan 0.000 0.216 28 P C 1.706 179.015 177.300 0.016 0.000 1.150 28 P CA 1.171 64.282 63.100 0.017 0.000 0.837 28 P CB -0.061 31.648 31.700 0.015 0.000 0.786 29 R N 0.334 120.844 120.500 0.016 0.000 2.073 29 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 29 R C 2.519 178.829 176.300 0.017 0.000 1.134 29 R CA 1.880 57.989 56.100 0.015 0.000 0.952 29 R CB -1.833 28.476 30.300 0.015 0.000 0.850 29 R HN 0.131 nan 8.270 nan 0.000 0.433 30 A N -0.154 122.678 122.820 0.020 0.000 1.883 30 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 30 A C 2.355 179.949 177.584 0.017 0.000 1.186 30 A CA 1.920 53.971 52.037 0.022 0.000 0.624 30 A CB -0.902 18.116 19.000 0.030 0.000 0.822 30 A HN 0.126 nan 8.150 nan 0.000 0.444 31 V N 0.185 120.108 119.914 0.016 0.000 2.287 31 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 31 V C 2.952 179.051 176.094 0.008 0.000 1.053 31 V CA 2.535 64.840 62.300 0.009 0.000 1.027 31 V CB -0.876 30.951 31.823 0.007 0.000 0.646 31 V HN 0.774 nan 8.190 nan 0.000 0.447 32 S N -0.600 115.106 115.700 0.010 0.000 2.383 32 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 32 S C 1.970 176.577 174.600 0.011 0.000 1.026 32 S CA 1.740 59.945 58.200 0.009 0.000 0.981 32 S CB -0.181 63.024 63.200 0.009 0.000 0.818 32 S HN 0.308 nan 8.310 nan 0.000 0.472 33 V N 1.597 121.519 119.914 0.013 0.000 2.295 33 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 33 V C 2.626 178.729 176.094 0.015 0.000 1.049 33 V CA 1.812 64.120 62.300 0.014 0.000 1.024 33 V CB -0.763 31.069 31.823 0.016 0.000 0.648 33 V HN 0.465 nan 8.190 nan 0.000 0.447 34 V N 0.199 120.121 119.914 0.014 0.000 2.287 34 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 34 V C 2.304 178.408 176.094 0.016 0.000 1.053 34 V CA 2.508 64.817 62.300 0.015 0.000 1.027 34 V CB -0.733 31.096 31.823 0.011 0.000 0.646 34 V HN 0.589 nan 8.190 nan 0.000 0.447 35 D N 0.439 120.845 120.400 0.011 0.000 2.116 35 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 35 D C 2.174 178.481 176.300 0.012 0.000 0.998 35 D CA 1.765 55.771 54.000 0.010 0.000 0.836 35 D CB -0.126 40.678 40.800 0.006 0.000 0.951 35 D HN 0.550 nan 8.370 nan 0.000 0.449 36 S N -1.724 113.983 115.700 0.012 0.000 2.650 36 S HA 0.123 4.593 4.470 -0.000 0.000 0.219 36 S C 1.388 175.998 174.600 0.016 0.000 0.960 36 S CA 0.079 58.286 58.200 0.013 0.000 0.925 36 S CB 0.322 63.528 63.200 0.011 0.000 0.775 36 S HN 0.004 nan 8.310 nan 0.000 0.525 37 S N 0.751 116.463 115.700 0.020 0.000 2.539 37 S HA 0.231 4.701 4.470 -0.000 0.000 0.221 37 S C 1.601 176.221 174.600 0.033 0.000 0.987 37 S CA 0.280 58.495 58.200 0.024 0.000 0.929 37 S CB 0.010 63.224 63.200 0.024 0.000 0.832 37 S HN 0.609 nan 8.310 nan 0.000 0.492 38 S N 2.419 118.138 115.700 0.031 0.000 2.368 38 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 38 S C 1.883 176.511 174.600 0.045 0.000 1.044 38 S CA 1.574 59.798 58.200 0.040 0.000 1.062 38 S CB -0.267 62.949 63.200 0.025 0.000 0.931 38 S HN 0.585 nan 8.310 nan 0.000 0.440 39 E N 0.254 120.473 120.200 0.032 0.000 2.038 39 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 39 E C 2.233 178.859 176.600 0.043 0.000 1.000 39 E CA 1.015 57.433 56.400 0.030 0.000 0.803 39 E CB -0.148 29.564 29.700 0.021 0.000 0.750 39 E HN 0.387 nan 8.360 nan 0.000 0.448 40 K N 0.296 120.720 120.400 0.040 0.000 2.209 40 K HA -0.094 4.225 4.320 -0.000 0.000 0.204 40 K C 2.014 178.649 176.600 0.060 0.000 1.048 40 K CA 0.571 56.884 56.287 0.043 0.000 0.940 40 K CB -0.080 32.439 32.500 0.033 0.000 0.729 40 K HN 0.235 nan 8.250 nan 0.000 0.451 41 L N -0.048 121.219 121.223 0.073 0.000 2.591 41 L HA 0.059 4.399 4.340 -0.000 0.000 0.228 41 L C 0.848 177.841 176.870 0.205 0.000 1.133 41 L CA 0.265 55.168 54.840 0.105 0.000 0.880 41 L CB -0.052 42.064 42.059 0.095 0.000 1.033 41 L HN 0.312 nan 8.230 nan 0.000 0.450 42 G N 0.186 109.080 108.800 0.157 0.000 2.160 42 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.244 42 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.244 42 G C 0.599 175.541 174.900 0.071 0.000 1.022 42 G CA 0.079 45.270 45.100 0.151 0.000 0.741 42 G HN 0.775 nan 8.290 nan 0.000 0.508 43 G N -1.838 107.001 108.800 0.065 0.000 2.929 43 G HA2 0.514 4.474 3.960 -0.000 0.000 0.335 43 G HA3 0.514 4.474 3.960 -0.000 0.000 0.335 43 G C 0.058 174.984 174.900 0.044 0.000 1.054 43 G CA 0.799 45.902 45.100 0.005 0.000 1.067 43 G HN 2.433 nan 8.290 nan 0.000 0.472 44 A N 2.494 125.364 122.820 0.083 0.000 2.515 44 A HA 0.959 5.279 4.320 -0.000 0.000 0.298 44 A C -0.253 177.360 177.584 0.048 0.000 1.059 44 A CA -0.381 51.726 52.037 0.116 0.000 0.698 44 A CB 2.181 21.280 19.000 0.166 0.000 1.289 44 A HN 1.076 nan 8.150 nan 0.000 0.404 45 K N 1.825 122.244 120.400 0.031 0.000 2.501 45 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 45 K C -1.514 175.074 176.600 -0.019 0.000 0.934 45 K CA -0.496 55.791 56.287 0.000 0.000 0.797 45 K CB 2.117 34.609 32.500 -0.012 0.000 1.270 45 K HN 0.511 nan 8.250 nan 0.000 0.431 46 V N 4.250 124.147 119.914 -0.028 0.000 2.470 46 V HA 0.073 4.193 4.120 -0.000 0.000 0.276 46 V C 0.813 176.864 176.094 -0.071 0.000 1.040 46 V CA -0.116 62.150 62.300 -0.056 0.000 1.008 46 V CB 1.190 32.988 31.823 -0.042 0.000 0.990 46 V HN 0.675 nan 8.190 nan 0.000 0.477 47 V N 3.770 123.615 119.914 -0.116 0.000 3.604 47 V HA 0.606 4.726 4.120 -0.000 0.000 0.277 47 V C 0.537 176.537 176.094 -0.156 0.000 1.399 47 V CA 0.979 63.208 62.300 -0.119 0.000 1.034 47 V CB 0.762 32.511 31.823 -0.123 0.000 0.824 47 V HN 0.972 nan 8.190 nan 0.000 0.439 48 A N -0.256 122.433 122.820 -0.218 0.000 2.577 48 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 48 A C -0.362 177.102 177.584 -0.200 0.000 1.060 48 A CA 0.226 52.121 52.037 -0.236 0.000 0.697 48 A CB 1.486 20.225 19.000 -0.434 0.000 1.281 48 A HN 0.223 nan 8.150 nan 0.000 0.402 49 T N -1.064 113.490 114.554 -0.000 0.000 2.901 49 T HA 1.000 5.350 4.350 -0.000 0.000 0.293 49 T C -0.302 174.595 174.700 0.328 0.000 1.084 49 T CA -0.178 62.013 62.100 0.152 0.000 1.008 49 T CB 1.829 70.757 68.868 0.099 0.000 1.170 49 T HN 2.446 nan 8.240 nan 0.000 0.509 50 A N 0.729 123.786 122.820 0.395 0.000 2.612 50 A HA 0.744 5.064 4.320 -0.000 0.000 0.293 50 A C -1.423 176.236 177.584 0.125 0.000 1.075 50 A CA -0.809 51.377 52.037 0.249 0.000 0.680 50 A CB 1.684 20.818 19.000 0.223 0.000 1.279 50 A HN 1.023 nan 8.150 nan 0.000 0.411 51 V N 1.271 121.218 119.914 0.055 0.000 2.540 51 V HA 0.711 4.831 4.120 -0.000 0.000 0.302 51 V C -0.146 175.939 176.094 -0.014 0.000 1.035 51 V CA -0.408 61.906 62.300 0.023 0.000 0.873 51 V CB 1.414 33.253 31.823 0.027 0.000 0.992 51 V HN 1.383 nan 8.190 nan 0.000 0.428 52 V N 3.008 122.904 119.914 -0.031 0.000 3.001 52 V HA 0.806 4.926 4.120 -0.000 0.000 0.314 52 V C -2.692 173.385 176.094 -0.030 0.000 1.099 52 V CA -2.490 59.783 62.300 -0.046 0.000 0.989 52 V CB 2.218 33.992 31.823 -0.083 0.000 1.040 52 V HN 0.654 nan 8.190 nan 0.000 0.434 53 P HA 0.220 nan 4.420 nan 0.000 0.277 53 P C -0.660 176.627 177.300 -0.023 0.000 1.276 53 P CA -0.167 62.921 63.100 -0.020 0.000 0.788 53 P CB 0.528 32.216 31.700 -0.019 0.000 1.114 54 D N 0.924 121.314 120.400 -0.016 0.000 2.671 54 D HA 0.114 4.754 4.640 -0.000 0.000 0.228 54 D C -0.151 176.137 176.300 -0.019 0.000 1.102 54 D CA 0.739 54.729 54.000 -0.015 0.000 1.044 54 D CB -0.131 40.664 40.800 -0.008 0.000 1.113 54 D HN 0.343 nan 8.370 nan 0.000 0.480 55 E N -0.098 120.087 120.200 -0.026 0.000 2.263 55 E HA 0.105 4.455 4.350 -0.000 0.000 0.268 55 E C 1.425 178.004 176.600 -0.035 0.000 0.884 55 E CA -0.586 55.797 56.400 -0.028 0.000 0.766 55 E CB 2.400 32.083 29.700 -0.028 0.000 1.196 55 E HN -0.040 nan 8.360 nan 0.000 0.416 56 V N 0.569 120.464 119.914 -0.032 0.000 2.343 56 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 56 V C 1.614 177.682 176.094 -0.042 0.000 1.051 56 V CA 1.342 63.621 62.300 -0.035 0.000 1.036 56 V CB -0.336 31.469 31.823 -0.030 0.000 0.654 56 V HN 0.560 nan 8.190 nan 0.000 0.451 57 E N 0.672 120.849 120.200 -0.039 0.000 2.058 57 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 57 E C 2.448 179.014 176.600 -0.058 0.000 0.997 57 E CA 1.345 57.719 56.400 -0.043 0.000 0.801 57 E CB -0.462 29.217 29.700 -0.035 0.000 0.746 57 E HN 0.533 nan 8.360 nan 0.000 0.450 58 R N 0.394 120.858 120.500 -0.060 0.000 2.081 58 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 58 R C 2.543 178.778 176.300 -0.108 0.000 1.131 58 R CA 0.736 56.790 56.100 -0.078 0.000 0.960 58 R CB -0.806 29.455 30.300 -0.065 0.000 0.856 58 R HN 0.288 nan 8.270 nan 0.000 0.436 59 I N 0.891 121.405 120.570 -0.093 0.000 2.163 59 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 59 I C 2.380 178.425 176.117 -0.121 0.000 1.081 59 I CA 1.321 62.554 61.300 -0.111 0.000 1.353 59 I CB -0.313 37.642 38.000 -0.075 0.000 1.054 59 I HN 0.071 nan 8.210 nan 0.000 0.407 60 K N 0.700 121.048 120.400 -0.086 0.000 2.044 60 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 60 K C 1.793 178.335 176.600 -0.097 0.000 1.049 60 K CA 2.025 58.267 56.287 -0.076 0.000 0.927 60 K CB -0.364 32.104 32.500 -0.052 0.000 0.713 60 K HN 0.289 nan 8.250 nan 0.000 0.443 61 D N 0.756 121.093 120.400 -0.105 0.000 2.104 61 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 61 D C 1.896 178.091 176.300 -0.175 0.000 0.994 61 D CA 0.962 54.896 54.000 -0.111 0.000 0.830 61 D CB -0.136 40.605 40.800 -0.099 0.000 0.959 61 D HN 0.103 nan 8.370 nan 0.000 0.452 62 I N 0.616 121.018 120.570 -0.279 0.000 2.202 62 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 62 I C 2.521 178.344 176.117 -0.491 0.000 1.091 62 I CA 0.691 61.670 61.300 -0.535 0.000 1.368 62 I CB -0.831 36.716 38.000 -0.756 0.000 1.058 62 I HN 0.068 nan 8.210 nan 0.000 0.410 63 L N 0.023 121.076 121.223 -0.283 0.000 2.042 63 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 63 L C 2.663 179.523 176.870 -0.017 0.000 1.076 63 L CA 1.439 56.220 54.840 -0.099 0.000 0.749 63 L CB -0.661 41.365 42.059 -0.054 0.000 0.893 63 L HN 0.305 nan 8.230 nan 0.000 0.432 64 Q N -0.062 119.710 119.800 -0.046 0.000 2.020 64 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 64 Q C 2.292 178.306 176.000 0.024 0.000 0.982 64 Q CA 1.775 57.573 55.803 -0.007 0.000 0.838 64 Q CB -0.096 28.629 28.738 -0.021 0.000 0.899 64 Q HN 0.336 nan 8.270 nan 0.000 0.423 65 K N -0.240 120.157 120.400 -0.005 0.000 2.002 65 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 65 K C 1.722 178.447 176.600 0.209 0.000 1.048 65 K CA 1.428 57.749 56.287 0.058 0.000 0.930 65 K CB -0.057 32.444 32.500 0.002 0.000 0.714 65 K HN 0.237 nan 8.250 nan 0.000 0.438 66 W N 0.945 122.248 121.300 0.005 0.000 2.402 66 W HA -0.019 4.641 4.660 0.000 0.000 0.286 66 W C 2.320 178.843 176.519 0.007 0.000 1.221 66 W CA 0.637 57.986 57.345 0.006 0.000 1.257 66 W CB -0.770 28.694 29.460 0.006 0.000 1.120 66 W HN 0.123 nan 8.180 nan 0.000 0.551 67 S N -0.269 115.567 115.700 0.226 0.000 2.371 67 S HA -0.100 4.370 4.470 -0.000 0.000 0.221 67 S C 1.297 175.950 174.600 0.090 0.000 1.036 67 S CA 1.341 59.618 58.200 0.129 0.000 0.965 67 S CB -0.202 63.054 63.200 0.093 0.000 0.845 67 S HN 0.093 nan 8.310 nan 0.000 0.475 68 D N 0.915 121.363 120.400 0.081 0.000 2.149 68 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 68 D C 2.022 178.357 176.300 0.057 0.000 0.967 68 D CA 0.724 54.757 54.000 0.055 0.000 0.848 68 D CB -0.331 40.493 40.800 0.040 0.000 0.998 68 D HN 0.204 nan 8.370 nan 0.000 0.474 69 V N 1.302 121.261 119.914 0.075 0.000 2.436 69 V HA -0.063 4.057 4.120 -0.000 0.000 0.240 69 V C 1.527 177.664 176.094 0.072 0.000 1.040 69 V CA 1.275 63.617 62.300 0.069 0.000 1.052 69 V CB -0.192 31.676 31.823 0.074 0.000 0.707 69 V HN 0.016 nan 8.190 nan 0.000 0.469 70 D N -0.336 120.125 120.400 0.102 0.000 2.347 70 D HA -0.004 4.636 4.640 -0.000 0.000 0.213 70 D C 0.565 176.884 176.300 0.032 0.000 0.985 70 D CA 0.233 54.271 54.000 0.064 0.000 0.879 70 D CB -0.048 40.793 40.800 0.069 0.000 0.919 70 D HN 0.550 nan 8.370 nan 0.000 0.526 71 E N 0.633 120.864 120.200 0.052 0.000 2.230 71 E HA -0.183 4.167 4.350 -0.000 0.000 0.206 71 E C -0.109 176.503 176.600 0.018 0.000 1.309 71 E CA 0.050 56.472 56.400 0.038 0.000 0.697 71 E CB -0.677 29.040 29.700 0.029 0.000 1.146 71 E HN 0.238 nan 8.360 nan 0.000 0.363 72 M N 0.406 120.014 119.600 0.012 0.000 2.245 72 M HA 0.029 4.509 4.480 -0.000 0.000 0.330 72 M C 1.325 177.631 176.300 0.011 0.000 1.098 72 M CA 0.620 55.905 55.300 -0.025 0.000 1.172 72 M CB 0.234 32.792 32.600 -0.070 0.000 1.467 72 M HN 0.044 nan 8.290 nan 0.000 0.454 73 D N 0.814 121.221 120.400 0.011 0.000 2.240 73 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 73 D C 0.010 176.293 176.300 -0.029 0.000 0.963 73 D CA 0.786 54.793 54.000 0.011 0.000 0.863 73 D CB 0.533 41.374 40.800 0.069 0.000 0.973 73 D HN 0.284 nan 8.370 nan 0.000 0.501 74 L N 0.915 122.124 121.223 -0.025 0.000 2.516 74 L HA 0.393 4.733 4.340 -0.000 0.000 0.267 74 L C -1.696 175.176 176.870 0.004 0.000 0.957 74 L CA -0.439 54.386 54.840 -0.024 0.000 0.860 74 L CB 2.054 44.082 42.059 -0.051 0.000 1.265 74 L HN -0.223 nan 8.230 nan 0.000 0.403 75 I N 5.936 126.539 120.570 0.055 0.000 2.378 75 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 75 I C -0.798 175.384 176.117 0.108 0.000 0.992 75 I CA -0.599 60.777 61.300 0.127 0.000 1.154 75 I CB 1.636 39.783 38.000 0.245 0.000 1.315 75 I HN 0.443 nan 8.210 nan 0.000 0.448 76 L N 5.969 127.258 121.223 0.110 0.000 2.296 76 L HA 0.485 4.825 4.340 -0.000 0.000 0.286 76 L C 0.345 177.287 176.870 0.120 0.000 1.023 76 L CA -0.546 54.348 54.840 0.089 0.000 0.812 76 L CB 1.832 43.928 42.059 0.061 0.000 1.223 76 L HN 0.618 nan 8.230 nan 0.000 0.421 77 T N 1.374 115.982 114.554 0.090 0.000 2.902 77 T HA 0.736 5.086 4.350 -0.000 0.000 0.283 77 T C -0.455 174.279 174.700 0.058 0.000 1.009 77 T CA -0.780 61.367 62.100 0.078 0.000 1.051 77 T CB 1.417 70.315 68.868 0.050 0.000 0.999 77 T HN 0.366 nan 8.240 nan 0.000 0.474 78 L N 2.174 123.429 121.223 0.052 0.000 2.376 78 L HA 0.738 5.078 4.340 -0.000 0.000 0.275 78 L C 0.712 177.601 176.870 0.032 0.000 0.987 78 L CA -0.706 54.159 54.840 0.041 0.000 0.828 78 L CB 1.112 43.197 42.059 0.043 0.000 1.249 78 L HN 1.308 nan 8.230 nan 0.000 0.409 79 G N 1.131 109.949 108.800 0.029 0.000 2.663 79 G HA2 0.292 4.252 3.960 -0.000 0.000 0.686 79 G HA3 0.292 4.252 3.960 -0.000 0.000 0.686 79 G C 0.357 175.270 174.900 0.023 0.000 1.288 79 G CA -0.206 44.909 45.100 0.025 0.000 0.836 79 G HN 1.368 nan 8.290 nan 0.000 0.584 80 G N -1.809 107.005 108.800 0.023 0.000 2.147 80 G HA2 0.095 4.055 3.960 -0.000 0.000 0.244 80 G HA3 0.095 4.055 3.960 -0.000 0.000 0.244 80 G C 1.095 176.011 174.900 0.027 0.000 1.005 80 G CA 1.738 46.850 45.100 0.020 0.000 0.713 80 G HN 2.580 nan 8.290 nan 0.000 0.515 81 T N -2.682 111.898 114.554 0.044 0.000 3.044 81 T HA 0.564 4.914 4.350 -0.000 0.000 0.260 81 T C 1.489 176.252 174.700 0.105 0.000 1.019 81 T CA 1.038 63.172 62.100 0.057 0.000 0.921 81 T CB 1.127 70.028 68.868 0.055 0.000 1.053 81 T HN 1.180 nan 8.240 nan 0.000 0.533 82 G N 0.546 109.422 108.800 0.127 0.000 2.531 82 G HA2 0.491 4.451 3.960 -0.000 0.000 0.253 82 G HA3 0.491 4.451 3.960 -0.000 0.000 0.253 82 G C -0.180 174.916 174.900 0.326 0.000 1.439 82 G CA -0.694 44.553 45.100 0.246 0.000 1.056 82 G HN 0.152 nan 8.290 nan 0.000 0.555 83 F N -0.025 119.930 119.950 0.009 0.000 2.746 83 F HA 0.256 4.783 4.527 -0.000 0.000 0.297 83 F C 1.969 177.771 175.800 0.004 0.000 1.113 83 F CA -0.383 57.622 58.000 0.009 0.000 1.367 83 F CB -0.418 38.591 39.000 0.015 0.000 1.111 83 F HN 0.060 nan 8.300 nan 0.000 0.590 84 T N 4.040 118.698 114.554 0.174 0.000 2.939 84 T HA -0.051 4.299 4.350 -0.000 0.000 0.312 84 T C -1.201 173.527 174.700 0.047 0.000 1.064 84 T CA -0.535 61.617 62.100 0.086 0.000 1.136 84 T CB 0.655 69.560 68.868 0.061 0.000 1.035 84 T HN -0.009 nan 8.240 nan 0.000 0.538 85 P HA -0.053 nan 4.420 nan 0.000 0.222 85 P C 1.378 178.678 177.300 0.001 0.000 1.147 85 P CA 0.796 63.900 63.100 0.007 0.000 0.790 85 P CB 0.245 31.949 31.700 0.006 0.000 0.780 86 R N -0.251 120.253 120.500 0.007 0.000 2.193 86 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 86 R C 0.127 176.428 176.300 0.002 0.000 1.055 86 R CA 0.490 56.592 56.100 0.002 0.000 0.995 86 R CB -0.848 29.454 30.300 0.003 0.000 0.893 86 R HN 0.272 nan 8.270 nan 0.000 0.459 87 D N 1.765 122.171 120.400 0.010 0.000 2.359 87 D HA -0.019 4.621 4.640 -0.000 0.000 0.273 87 D C 1.096 177.392 176.300 -0.006 0.000 1.362 87 D CA 0.329 54.336 54.000 0.011 0.000 1.010 87 D CB 0.789 41.610 40.800 0.035 0.000 1.090 87 D HN 0.009 nan 8.370 nan 0.000 0.521 88 V N -0.089 119.819 119.914 -0.010 0.000 3.346 88 V HA 0.043 4.163 4.120 -0.000 0.000 0.309 88 V C 1.672 177.755 176.094 -0.018 0.000 1.457 88 V CA -0.239 62.050 62.300 -0.019 0.000 1.069 88 V CB 0.384 32.194 31.823 -0.022 0.000 0.944 88 V HN 0.191 nan 8.190 nan 0.000 0.449 89 T N 2.316 116.863 114.554 -0.011 0.000 2.684 89 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 89 T C -0.210 174.485 174.700 -0.009 0.000 1.036 89 T CA 2.734 64.828 62.100 -0.010 0.000 1.148 89 T CB -1.084 67.784 68.868 0.000 0.000 0.863 89 T HN 0.525 nan 8.240 nan 0.000 0.436 90 P HA -0.005 nan 4.420 nan 0.000 0.217 90 P C 1.273 178.564 177.300 -0.015 0.000 1.150 90 P CA 1.010 64.106 63.100 -0.007 0.000 0.832 90 P CB -0.009 31.686 31.700 -0.009 0.000 0.787 91 E N -0.075 120.112 120.200 -0.022 0.000 2.077 91 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 91 E C 2.167 178.754 176.600 -0.021 0.000 0.989 91 E CA 1.523 57.908 56.400 -0.024 0.000 0.800 91 E CB -1.381 28.302 29.700 -0.030 0.000 0.746 91 E HN 0.119 nan 8.360 nan 0.000 0.452 92 A N 0.276 123.083 122.820 -0.023 0.000 1.883 92 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 92 A C 2.386 179.957 177.584 -0.022 0.000 1.186 92 A CA 2.204 54.225 52.037 -0.026 0.000 0.624 92 A CB -1.084 17.896 19.000 -0.033 0.000 0.822 92 A HN 0.291 nan 8.150 nan 0.000 0.444 93 T N -0.251 114.294 114.554 -0.015 0.000 2.777 93 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 93 T C 1.929 176.626 174.700 -0.004 0.000 1.040 93 T CA 1.736 63.832 62.100 -0.007 0.000 1.141 93 T CB -0.182 68.687 68.868 0.001 0.000 0.868 93 T HN 0.537 nan 8.240 nan 0.000 0.444 94 K N 0.791 121.187 120.400 -0.006 0.000 2.097 94 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 94 K C 2.391 178.987 176.600 -0.007 0.000 1.049 94 K CA 0.863 57.147 56.287 -0.005 0.000 0.933 94 K CB 0.043 32.538 32.500 -0.008 0.000 0.717 94 K HN 0.078 nan 8.250 nan 0.000 0.442 95 K N 0.377 120.770 120.400 -0.011 0.000 2.147 95 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 95 K C 2.058 178.653 176.600 -0.009 0.000 1.049 95 K CA 1.445 57.725 56.287 -0.011 0.000 0.936 95 K CB -0.059 32.432 32.500 -0.016 0.000 0.722 95 K HN 0.239 nan 8.250 nan 0.000 0.446 96 V N -0.684 119.226 119.914 -0.008 0.000 3.431 96 V HA 0.145 4.265 4.120 -0.000 0.000 0.253 96 V C 1.007 177.103 176.094 0.003 0.000 1.184 96 V CA -0.356 61.942 62.300 -0.004 0.000 1.104 96 V CB -0.593 31.225 31.823 -0.008 0.000 0.799 96 V HN 0.136 nan 8.190 nan 0.000 0.462 97 I N -0.659 119.914 120.570 0.004 0.000 2.720 97 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 97 I C 1.073 177.193 176.117 0.005 0.000 1.090 97 I CA 0.307 61.612 61.300 0.008 0.000 1.384 97 I CB 0.731 38.737 38.000 0.009 0.000 1.420 97 I HN 0.064 nan 8.210 nan 0.000 0.575 98 E N 2.846 123.050 120.200 0.006 0.000 2.290 98 E HA 0.241 4.591 4.350 -0.000 0.000 0.199 98 E C -0.187 176.416 176.600 0.004 0.000 0.912 98 E CA 0.150 56.553 56.400 0.005 0.000 0.924 98 E CB 0.412 30.114 29.700 0.005 0.000 0.901 98 E HN 0.560 nan 8.360 nan 0.000 0.487 99 R N 1.710 122.212 120.500 0.004 0.000 2.473 99 R HA 0.269 4.609 4.340 -0.000 0.000 0.303 99 R C -0.982 175.321 176.300 0.005 0.000 1.002 99 R CA -0.278 55.824 56.100 0.003 0.000 0.884 99 R CB 1.807 32.108 30.300 0.000 0.000 1.173 99 R HN 0.047 nan 8.270 nan 0.000 0.464 100 E N 1.276 121.480 120.200 0.007 0.000 2.404 100 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 100 E C 0.105 176.713 176.600 0.012 0.000 1.074 100 E CA 0.304 56.711 56.400 0.011 0.000 0.917 100 E CB 0.703 30.412 29.700 0.014 0.000 0.965 100 E HN 0.485 nan 8.360 nan 0.000 0.433 101 T N -0.777 113.788 114.554 0.017 0.000 3.466 101 T HA 0.224 4.574 4.350 -0.000 0.000 0.297 101 T C -2.071 172.649 174.700 0.034 0.000 1.640 101 T CA -1.606 60.504 62.100 0.018 0.000 1.631 101 T CB 0.691 69.566 68.868 0.012 0.000 0.928 101 T HN 0.213 nan 8.240 nan 0.000 0.688 102 P HA 0.009 nan 4.420 nan 0.000 0.222 102 P C 1.843 179.202 177.300 0.099 0.000 1.147 102 P CA 0.752 63.893 63.100 0.067 0.000 0.790 102 P CB -0.268 31.469 31.700 0.061 0.000 0.780 103 G N 0.733 109.569 108.800 0.061 0.000 2.422 103 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 103 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 103 G C 1.637 176.603 174.900 0.109 0.000 1.146 103 G CA 0.380 45.517 45.100 0.062 0.000 0.769 103 G HN 0.230 nan 8.290 nan 0.000 0.547 104 L N -0.113 121.156 121.223 0.078 0.000 2.046 104 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 104 L C 2.877 179.803 176.870 0.093 0.000 1.077 104 L CA 0.608 55.492 54.840 0.073 0.000 0.747 104 L CB -0.452 41.634 42.059 0.044 0.000 0.896 104 L HN 0.192 nan 8.230 nan 0.000 0.432 105 L N -1.354 119.929 121.223 0.099 0.000 2.093 105 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 105 L C 2.561 179.499 176.870 0.113 0.000 1.085 105 L CA 1.211 56.104 54.840 0.088 0.000 0.755 105 L CB -0.509 41.595 42.059 0.074 0.000 0.904 105 L HN 0.161 nan 8.230 nan 0.000 0.435 106 F N 0.426 120.384 119.950 0.013 0.000 2.102 106 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 106 F C 2.331 178.139 175.800 0.013 0.000 1.105 106 F CA 1.537 59.545 58.000 0.013 0.000 1.239 106 F CB -0.060 38.946 39.000 0.010 0.000 0.991 106 F HN -0.274 nan 8.300 nan 0.000 0.474 107 V N 0.920 121.045 119.914 0.352 0.000 2.287 107 V HA -0.386 3.734 4.120 -0.000 0.000 0.248 107 V C 2.404 178.549 176.094 0.086 0.000 1.053 107 V CA 2.366 64.799 62.300 0.222 0.000 1.027 107 V CB -0.687 31.232 31.823 0.160 0.000 0.646 107 V HN 0.404 nan 8.190 nan 0.000 0.447 108 M N -1.398 118.239 119.600 0.062 0.000 2.080 108 M HA -0.268 4.212 4.480 -0.000 0.000 0.260 108 M C 2.301 178.597 176.300 -0.006 0.000 1.068 108 M CA 2.229 57.547 55.300 0.029 0.000 1.109 108 M CB -0.480 32.139 32.600 0.032 0.000 1.342 108 M HN 0.387 nan 8.290 nan 0.000 0.405 109 M N 0.450 120.024 119.600 -0.043 0.000 2.086 109 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 109 M C 2.139 178.361 176.300 -0.130 0.000 1.067 109 M CA 1.923 57.165 55.300 -0.096 0.000 1.116 109 M CB -0.602 31.906 32.600 -0.153 0.000 1.348 109 M HN 0.227 nan 8.290 nan 0.000 0.407 110 Q N -0.442 119.247 119.800 -0.185 0.000 2.061 110 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 110 Q C 1.773 177.742 176.000 -0.052 0.000 0.984 110 Q CA 1.882 57.593 55.803 -0.153 0.000 0.846 110 Q CB -0.078 28.597 28.738 -0.105 0.000 0.902 110 Q HN 0.513 nan 8.270 nan 0.000 0.421 111 E N 0.133 120.324 120.200 -0.014 0.000 2.072 111 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 111 E C 1.905 178.502 176.600 -0.005 0.000 0.985 111 E CA 1.065 57.467 56.400 0.003 0.000 0.801 111 E CB -0.386 29.326 29.700 0.020 0.000 0.750 111 E HN 0.471 nan 8.360 nan 0.000 0.452 112 A N 1.408 124.222 122.820 -0.010 0.000 1.940 112 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 112 A C 2.361 179.938 177.584 -0.013 0.000 1.176 112 A CA 1.093 53.128 52.037 -0.003 0.000 0.631 112 A CB -0.783 18.218 19.000 0.002 0.000 0.814 112 A HN 0.191 nan 8.150 nan 0.000 0.446 113 L N -0.854 120.347 121.223 -0.036 0.000 2.353 113 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 113 L C 2.304 179.149 176.870 -0.041 0.000 1.133 113 L CA 1.202 56.012 54.840 -0.050 0.000 0.798 113 L CB -0.271 41.743 42.059 -0.076 0.000 0.922 113 L HN 0.380 nan 8.230 nan 0.000 0.445 114 K N -0.204 120.180 120.400 -0.026 0.000 2.288 114 K HA -0.041 4.279 4.320 -0.000 0.000 0.201 114 K C 1.881 178.476 176.600 -0.009 0.000 1.048 114 K CA 0.937 57.214 56.287 -0.017 0.000 0.956 114 K CB 0.125 32.621 32.500 -0.006 0.000 0.746 114 K HN 0.322 nan 8.250 nan 0.000 0.461 115 I N -0.545 120.023 120.570 -0.003 0.000 2.512 115 I HA -0.067 4.103 4.170 -0.000 0.000 0.247 115 I C 1.065 177.191 176.117 0.015 0.000 1.094 115 I CA 0.566 61.872 61.300 0.010 0.000 1.427 115 I CB 0.592 38.603 38.000 0.018 0.000 1.149 115 I HN -0.024 nan 8.210 nan 0.000 0.438 116 T N 0.062 114.624 114.554 0.014 0.000 2.982 116 T HA 0.296 4.646 4.350 -0.000 0.000 0.321 116 T C -2.298 172.366 174.700 -0.060 0.000 1.229 116 T CA -1.611 60.500 62.100 0.018 0.000 1.044 116 T CB 1.911 70.866 68.868 0.145 0.000 1.184 116 T HN -0.188 nan 8.240 nan 0.000 0.477 117 P HA 0.051 nan 4.420 nan 0.000 0.225 117 P C 1.211 178.313 177.300 -0.330 0.000 1.148 117 P CA 0.768 63.693 63.100 -0.292 0.000 0.779 117 P CB -0.178 31.281 31.700 -0.401 0.000 0.780 118 F N 0.713 120.625 119.950 -0.063 0.000 2.546 118 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 118 F C 2.489 178.242 175.800 -0.077 0.000 1.120 118 F CA 0.610 58.560 58.000 -0.083 0.000 1.456 118 F CB -0.975 37.980 39.000 -0.075 0.000 1.088 118 F HN -0.039 nan 8.300 nan 0.000 0.572 119 A N 0.951 123.806 122.820 0.058 0.000 2.024 119 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 119 A C 2.245 179.833 177.584 0.007 0.000 1.164 119 A CA 1.611 53.665 52.037 0.028 0.000 0.643 119 A CB -0.875 18.126 19.000 0.001 0.000 0.806 119 A HN 0.574 nan 8.150 nan 0.000 0.451 120 M N -1.160 118.423 119.600 -0.028 0.000 2.549 120 M HA 0.087 4.567 4.480 -0.000 0.000 0.260 120 M C 0.854 177.167 176.300 0.021 0.000 1.076 120 M CA 1.455 56.743 55.300 -0.019 0.000 1.090 120 M CB -0.463 32.103 32.600 -0.055 0.000 1.418 120 M HN 0.246 nan 8.290 nan 0.000 0.486 121 L N 0.657 121.864 121.223 -0.026 0.000 2.591 121 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 121 L C 1.276 178.272 176.870 0.211 0.000 1.133 121 L CA -0.412 54.382 54.840 -0.077 0.000 0.880 121 L CB -0.375 41.475 42.059 -0.349 0.000 1.033 121 L HN 0.362 nan 8.230 nan 0.000 0.450 122 S N 0.967 116.754 115.700 0.146 0.000 2.528 122 S HA 0.210 4.680 4.470 -0.000 0.000 0.277 122 S C 0.850 175.543 174.600 0.155 0.000 1.297 122 S CA -0.447 57.835 58.200 0.137 0.000 1.052 122 S CB 0.578 63.823 63.200 0.075 0.000 0.917 122 S HN 0.343 nan 8.310 nan 0.000 0.492 123 R N 2.930 123.508 120.500 0.130 0.000 2.633 123 R HA 0.220 4.560 4.340 -0.000 0.000 0.348 123 R C -0.007 176.316 176.300 0.039 0.000 1.100 123 R CA -0.285 55.858 56.100 0.071 0.000 1.068 123 R CB 0.439 30.747 30.300 0.014 0.000 1.351 123 R HN 0.488 nan 8.270 nan 0.000 0.575 124 S N 1.477 117.204 115.700 0.045 0.000 2.558 124 S HA 0.208 4.678 4.470 -0.000 0.000 0.291 124 S C 0.370 174.986 174.600 0.027 0.000 1.306 124 S CA -0.107 58.114 58.200 0.034 0.000 1.056 124 S CB 0.908 64.130 63.200 0.037 0.000 0.836 124 S HN 0.451 nan 8.310 nan 0.000 0.504 125 A N 1.685 124.519 122.820 0.022 0.000 2.313 125 A HA 0.965 5.285 4.320 -0.000 0.000 0.323 125 A C -0.314 177.284 177.584 0.024 0.000 1.133 125 A CA -0.399 51.650 52.037 0.021 0.000 0.847 125 A CB 1.370 20.378 19.000 0.012 0.000 1.308 125 A HN 1.265 nan 8.150 nan 0.000 0.475 126 A N -1.104 121.730 122.820 0.024 0.000 2.605 126 A HA 0.878 5.198 4.320 -0.000 0.000 0.294 126 A C -0.298 177.298 177.584 0.020 0.000 1.062 126 A CA 0.124 52.176 52.037 0.024 0.000 0.682 126 A CB 1.047 20.064 19.000 0.029 0.000 1.278 126 A HN 2.631 nan 8.150 nan 0.000 0.410 127 G N -0.494 108.317 108.800 0.017 0.000 2.349 127 G HA2 0.545 4.505 3.960 -0.000 0.000 0.294 127 G HA3 0.545 4.505 3.960 -0.000 0.000 0.294 127 G C -1.681 173.225 174.900 0.010 0.000 1.380 127 G CA -0.556 44.551 45.100 0.012 0.000 0.811 127 G HN 0.899 nan 8.290 nan 0.000 0.519 128 I N 0.461 121.035 120.570 0.006 0.000 2.392 128 I HA 0.591 4.761 4.170 -0.000 0.000 0.295 128 I C 0.399 176.522 176.117 0.010 0.000 0.985 128 I CA -0.710 60.593 61.300 0.005 0.000 1.221 128 I CB 1.913 39.911 38.000 -0.004 0.000 1.366 128 I HN 0.447 nan 8.210 nan 0.000 0.467 129 R N 4.479 124.988 120.500 0.016 0.000 2.480 129 R HA 0.576 4.916 4.340 -0.000 0.000 0.306 129 R C 0.555 176.867 176.300 0.020 0.000 0.958 129 R CA 0.293 56.404 56.100 0.019 0.000 0.861 129 R CB 1.459 31.774 30.300 0.025 0.000 1.171 129 R HN 0.877 nan 8.270 nan 0.000 0.445 130 G N 2.546 111.356 108.800 0.016 0.000 2.634 130 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.318 130 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.318 130 G C 0.242 175.150 174.900 0.012 0.000 1.207 130 G CA 0.749 45.859 45.100 0.016 0.000 0.987 130 G HN 0.938 nan 8.290 nan 0.000 0.547 131 S N -0.609 115.100 115.700 0.016 0.000 2.624 131 S HA 0.566 5.036 4.470 -0.000 0.000 0.246 131 S C 0.128 174.735 174.600 0.010 0.000 1.072 131 S CA 0.803 59.009 58.200 0.010 0.000 1.045 131 S CB 0.740 63.948 63.200 0.013 0.000 0.851 131 S HN 0.851 nan 8.310 nan 0.000 0.480 132 T N 3.036 117.600 114.554 0.018 0.000 2.771 132 T HA 0.501 4.851 4.350 -0.000 0.000 0.281 132 T C -0.685 174.023 174.700 0.013 0.000 0.982 132 T CA -0.465 61.648 62.100 0.022 0.000 0.978 132 T CB 1.310 70.209 68.868 0.052 0.000 0.930 132 T HN 0.347 nan 8.240 nan 0.000 0.447 133 L N 5.517 126.737 121.223 -0.005 0.000 2.281 133 L HA 0.540 4.880 4.340 -0.000 0.000 0.285 133 L C -0.858 176.023 176.870 0.017 0.000 1.074 133 L CA -0.117 54.719 54.840 -0.007 0.000 0.817 133 L CB -0.006 42.031 42.059 -0.038 0.000 1.168 133 L HN 0.587 nan 8.230 nan 0.000 0.434 134 I N 6.833 127.419 120.570 0.028 0.000 2.362 134 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 134 I C -0.592 175.546 176.117 0.035 0.000 0.994 134 I CA -0.410 60.917 61.300 0.045 0.000 1.158 134 I CB 1.302 39.332 38.000 0.050 0.000 1.315 134 I HN 0.485 nan 8.210 nan 0.000 0.451 135 I N 5.706 126.300 120.570 0.040 0.000 2.410 135 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 135 I C -0.510 175.631 176.117 0.040 0.000 1.009 135 I CA -0.785 60.535 61.300 0.035 0.000 1.111 135 I CB 1.400 39.417 38.000 0.029 0.000 1.262 135 I HN 0.482 nan 8.210 nan 0.000 0.443 136 N N 7.655 126.377 118.700 0.036 0.000 2.497 136 N HA 0.475 5.215 4.740 -0.000 0.000 0.271 136 N C -0.668 174.864 175.510 0.036 0.000 1.142 136 N CA 0.209 53.281 53.050 0.035 0.000 0.965 136 N CB 1.258 39.763 38.487 0.030 0.000 1.077 136 N HN 0.534 nan 8.380 nan 0.000 0.462 137 M N 1.733 121.356 119.600 0.038 0.000 2.619 137 M HA 0.439 4.919 4.480 -0.000 0.000 0.297 137 M C -2.451 173.871 176.300 0.036 0.000 1.229 137 M CA -1.969 53.352 55.300 0.036 0.000 0.860 137 M CB 2.740 35.361 32.600 0.036 0.000 1.741 137 M HN 0.165 nan 8.290 nan 0.000 0.462 138 P HA 0.111 nan 4.420 nan 0.000 0.272 138 P C 0.442 177.759 177.300 0.029 0.000 1.223 138 P CA -0.026 63.094 63.100 0.034 0.000 0.784 138 P CB 0.452 32.171 31.700 0.033 0.000 0.923 139 G N 1.425 110.240 108.800 0.026 0.000 2.598 139 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.215 139 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.215 139 G C 0.354 175.264 174.900 0.016 0.000 1.131 139 G CA -0.086 45.027 45.100 0.021 0.000 0.785 139 G HN 0.653 nan 8.290 nan 0.000 0.539 140 N N 0.678 119.386 118.700 0.013 0.000 2.518 140 N HA 0.192 4.932 4.740 -0.000 0.000 0.283 140 N C -2.295 173.222 175.510 0.011 0.000 1.119 140 N CA -1.552 51.503 53.050 0.008 0.000 0.983 140 N CB 2.100 40.587 38.487 0.001 0.000 1.139 140 N HN -0.224 nan 8.380 nan 0.000 0.465 141 P HA -0.155 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 1.392 64.499 63.100 0.012 0.000 0.849 141 P CB 0.214 31.920 31.700 0.009 0.000 0.787 142 N N -1.235 117.472 118.700 0.011 0.000 2.457 142 N HA 0.000 4.740 4.740 -0.000 0.000 0.180 142 N C 1.595 177.115 175.510 0.016 0.000 1.050 142 N CA 0.963 54.020 53.050 0.013 0.000 0.906 142 N CB -0.580 37.914 38.487 0.011 0.000 0.968 142 N HN 0.073 nan 8.380 nan 0.000 0.445 143 A N 0.527 123.358 122.820 0.017 0.000 1.902 143 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 143 A C 2.346 179.943 177.584 0.022 0.000 1.181 143 A CA 1.237 53.286 52.037 0.021 0.000 0.623 143 A CB -0.663 18.350 19.000 0.022 0.000 0.818 143 A HN 0.093 nan 8.150 nan 0.000 0.443 144 V N -0.213 119.715 119.914 0.022 0.000 2.515 144 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 144 V C 2.972 179.079 176.094 0.021 0.000 1.058 144 V CA 1.793 64.107 62.300 0.023 0.000 1.064 144 V CB -1.189 30.648 31.823 0.024 0.000 0.675 144 V HN 0.611 nan 8.190 nan 0.000 0.461 145 A N -0.103 122.728 122.820 0.019 0.000 1.898 145 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 145 A C 2.180 179.775 177.584 0.018 0.000 1.181 145 A CA 1.694 53.741 52.037 0.017 0.000 0.620 145 A CB -0.363 18.646 19.000 0.015 0.000 0.819 145 A HN 0.598 nan 8.150 nan 0.000 0.442 146 E N -0.806 119.405 120.200 0.019 0.000 2.047 146 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 146 E C 2.053 178.665 176.600 0.021 0.000 0.987 146 E CA 1.324 57.735 56.400 0.019 0.000 0.799 146 E CB -0.350 29.362 29.700 0.019 0.000 0.752 146 E HN 0.652 nan 8.360 nan 0.000 0.449 147 C N 0.399 119.712 119.300 0.023 0.000 2.429 147 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 147 C C 2.673 177.678 174.990 0.025 0.000 1.262 147 C CA 0.519 59.552 59.018 0.025 0.000 1.733 147 C CB -0.527 27.229 27.740 0.026 0.000 2.010 147 C HN 0.449 nan 8.230 nan 0.000 0.483 148 M N 0.955 120.569 119.600 0.023 0.000 2.229 148 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 148 M C 2.064 178.377 176.300 0.021 0.000 1.063 148 M CA 1.492 56.805 55.300 0.021 0.000 1.114 148 M CB -0.648 31.964 32.600 0.019 0.000 1.387 148 M HN 0.430 nan 8.290 nan 0.000 0.420 149 E N -0.673 119.540 120.200 0.021 0.000 2.106 149 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 149 E C 1.820 178.434 176.600 0.024 0.000 0.984 149 E CA 1.129 57.542 56.400 0.021 0.000 0.806 149 E CB -0.070 29.642 29.700 0.019 0.000 0.750 149 E HN 0.598 nan 8.360 nan 0.000 0.458 150 A N 0.759 123.596 122.820 0.027 0.000 1.898 150 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 150 A C 2.098 179.705 177.584 0.037 0.000 1.181 150 A CA 0.960 53.017 52.037 0.034 0.000 0.620 150 A CB -0.403 18.618 19.000 0.036 0.000 0.819 150 A HN 0.275 nan 8.150 nan 0.000 0.442 151 L N -1.139 120.104 121.223 0.033 0.000 2.307 151 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 151 L C 2.305 179.190 176.870 0.026 0.000 1.099 151 L CA 0.017 54.875 54.840 0.031 0.000 0.816 151 L CB -0.355 41.719 42.059 0.026 0.000 0.952 151 L HN 0.288 nan 8.230 nan 0.000 0.455 152 L N 1.309 122.547 121.223 0.024 0.000 2.043 152 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 152 L C -0.241 176.644 176.870 0.026 0.000 1.075 152 L CA 2.194 57.047 54.840 0.023 0.000 0.752 152 L CB -1.754 40.319 42.059 0.022 0.000 0.891 152 L HN 0.108 nan 8.230 nan 0.000 0.432 153 P HA -0.135 nan 4.420 nan 0.000 0.218 153 P C 0.867 178.184 177.300 0.029 0.000 1.146 153 P CA 1.897 65.011 63.100 0.024 0.000 0.813 153 P CB 0.004 31.716 31.700 0.021 0.000 0.778 154 A N -2.614 120.227 122.820 0.035 0.000 2.390 154 A HA 0.167 4.487 4.320 -0.000 0.000 0.225 154 A C 1.627 179.243 177.584 0.053 0.000 1.232 154 A CA -0.097 51.971 52.037 0.051 0.000 0.964 154 A CB -0.815 18.212 19.000 0.045 0.000 1.064 154 A HN 0.049 nan 8.150 nan 0.000 0.525 155 L N 0.707 121.945 121.223 0.025 0.000 2.131 155 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 155 L C 2.149 178.998 176.870 -0.035 0.000 1.092 155 L CA 2.274 57.108 54.840 -0.009 0.000 0.759 155 L CB -0.472 41.578 42.059 -0.014 0.000 0.903 155 L HN 0.479 nan 8.230 nan 0.000 0.435 156 K N -1.470 118.939 120.400 0.015 0.000 2.009 156 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 156 K C 2.270 178.902 176.600 0.054 0.000 1.049 156 K CA 1.920 58.231 56.287 0.040 0.000 0.929 156 K CB -0.317 32.241 32.500 0.097 0.000 0.714 156 K HN 0.402 nan 8.250 nan 0.000 0.440 157 H N 0.059 119.124 119.070 -0.009 0.000 2.387 157 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 157 H C 1.683 176.994 175.328 -0.029 0.000 1.090 157 H CA 1.740 57.785 56.048 -0.005 0.000 1.332 157 H CB -0.251 29.511 29.762 0.001 0.000 1.386 157 H HN 0.404 nan 8.280 nan 0.000 0.516 158 A N 0.361 123.143 122.820 -0.064 0.000 1.892 158 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 158 A C 2.525 179.998 177.584 -0.185 0.000 1.188 158 A CA 1.795 53.759 52.037 -0.121 0.000 0.631 158 A CB -0.945 18.011 19.000 -0.073 0.000 0.822 158 A HN 0.465 nan 8.150 nan 0.000 0.447 159 L N -1.111 119.961 121.223 -0.251 0.000 2.109 159 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 159 L C 2.614 179.327 176.870 -0.260 0.000 1.086 159 L CA 1.701 56.294 54.840 -0.413 0.000 0.760 159 L CB -0.379 41.115 42.059 -0.940 0.000 0.910 159 L HN 0.444 nan 8.230 nan 0.000 0.437 160 K N 0.058 120.378 120.400 -0.134 0.000 2.026 160 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 160 K C 2.186 178.730 176.600 -0.094 0.000 1.048 160 K CA 1.474 57.761 56.287 -0.001 0.000 0.929 160 K CB -0.002 32.511 32.500 0.022 0.000 0.713 160 K HN 0.288 nan 8.250 nan 0.000 0.439 161 Q N 0.139 119.800 119.800 -0.230 0.000 2.135 161 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 161 Q C 2.021 177.960 176.000 -0.103 0.000 0.981 161 Q CA 1.527 57.208 55.803 -0.203 0.000 0.856 161 Q CB -0.058 28.516 28.738 -0.273 0.000 0.902 161 Q HN 0.395 nan 8.270 nan 0.000 0.425 162 I N -0.190 120.324 120.570 -0.094 0.000 2.756 162 I HA -0.194 3.976 4.170 -0.000 0.000 0.262 162 I C 0.705 176.810 176.117 -0.021 0.000 1.225 162 I CA 0.634 61.901 61.300 -0.055 0.000 1.472 162 I CB 0.023 37.985 38.000 -0.064 0.000 1.094 162 I HN 0.153 nan 8.210 nan 0.000 0.454 163 K N -0.784 119.613 120.400 -0.004 0.000 7.980 163 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 163 K C -0.153 176.491 176.600 0.073 0.000 1.605 163 K CA 0.747 57.050 56.287 0.027 0.000 0.928 163 K CB -1.561 30.948 32.500 0.015 0.000 0.451 163 K HN 0.366 nan 8.250 nan 0.000 0.418 164 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