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 2br7_1_D DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 A N 1.066 123.877 122.820 -0.014 0.000 1.859 2 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 2 A C 1.301 178.871 177.584 -0.023 0.000 1.242 2 A CA 2.673 54.699 52.037 -0.017 0.000 0.661 2 A CB -0.899 18.093 19.000 -0.013 0.000 0.842 2 A HN 0.738 nan 8.150 nan 0.000 0.455 3 N N -0.355 118.338 118.700 -0.012 0.000 2.058 3 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 3 N C 1.629 177.120 175.510 -0.032 0.000 1.037 3 N CA 1.539 54.593 53.050 0.006 0.000 0.848 3 N CB -0.828 37.681 38.487 0.036 0.000 1.021 3 N HN 0.404 nan 8.380 nan 0.000 0.422 4 L N 1.057 122.233 121.223 -0.078 0.000 2.051 4 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 4 L C 2.137 178.854 176.870 -0.255 0.000 1.076 4 L CA 1.585 56.307 54.840 -0.197 0.000 0.758 4 L CB -0.633 41.345 42.059 -0.134 0.000 0.890 4 L HN 0.172 nan 8.230 nan 0.000 0.433 5 M N -1.276 118.236 119.600 -0.146 0.000 2.117 5 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 5 M C 2.463 178.676 176.300 -0.146 0.000 1.065 5 M CA 1.839 57.061 55.300 -0.131 0.000 1.114 5 M CB -0.316 32.243 32.600 -0.068 0.000 1.361 5 M HN 0.218 nan 8.290 nan 0.000 0.408 6 R N 0.285 120.728 120.500 -0.095 0.000 2.115 6 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 6 R C 2.042 178.290 176.300 -0.088 0.000 1.111 6 R CA 1.053 57.127 56.100 -0.044 0.000 0.976 6 R CB -0.229 30.085 30.300 0.023 0.000 0.870 6 R HN 0.256 nan 8.270 nan 0.000 0.445 7 L N 1.619 122.672 121.223 -0.283 0.000 1.976 7 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 7 L C 1.813 178.182 176.870 -0.835 0.000 1.071 7 L CA 1.913 56.243 54.840 -0.849 0.000 0.746 7 L CB -0.533 40.795 42.059 -1.219 0.000 0.890 7 L HN 0.019 nan 8.230 nan 0.000 0.432 8 K N -0.400 119.545 120.400 -0.759 0.000 2.063 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 8 K C 2.153 178.464 176.600 -0.482 0.000 1.048 8 K CA 1.810 57.661 56.287 -0.727 0.000 0.928 8 K CB -0.448 31.847 32.500 -0.341 0.000 0.713 8 K HN 0.628 nan 8.250 nan 0.000 0.442 9 S N 0.925 116.473 115.700 -0.254 0.000 2.453 9 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 9 S C 1.385 175.904 174.600 -0.136 0.000 1.005 9 S CA 1.056 59.185 58.200 -0.117 0.000 0.949 9 S CB 0.002 63.168 63.200 -0.057 0.000 0.774 9 S HN 0.128 nan 8.310 nan 0.000 0.510 10 D N 1.451 121.726 120.400 -0.207 0.000 2.234 10 D HA 0.142 4.782 4.640 -0.000 0.000 0.205 10 D C 1.788 177.959 176.300 -0.214 0.000 0.962 10 D CA 0.687 54.598 54.000 -0.149 0.000 0.855 10 D CB -0.109 40.656 40.800 -0.058 0.000 0.951 10 D HN 0.416 nan 8.370 nan 0.000 0.500 11 L N -0.924 120.032 121.223 -0.446 0.000 2.202 11 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 11 L C 1.602 178.318 176.870 -0.258 0.000 1.083 11 L CA 0.511 55.066 54.840 -0.475 0.000 0.790 11 L CB 0.035 41.589 42.059 -0.842 0.000 0.942 11 L HN -0.065 nan 8.230 nan 0.000 0.452 12 F N -1.001 118.940 119.950 -0.014 0.000 2.514 12 F HA 0.122 4.649 4.527 -0.000 0.000 0.281 12 F C 1.958 177.769 175.800 0.019 0.000 1.060 12 F CA 0.129 58.142 58.000 0.021 0.000 1.397 12 F CB -0.780 38.233 39.000 0.022 0.000 1.129 12 F HN -0.031 nan 8.300 nan 0.000 0.620 13 N N -0.453 118.336 118.700 0.148 0.000 2.424 13 N HA 0.057 4.797 4.740 -0.000 0.000 0.178 13 N C 0.164 175.711 175.510 0.062 0.000 1.060 13 N CA 0.185 53.292 53.050 0.095 0.000 0.901 13 N CB 0.243 38.768 38.487 0.063 0.000 0.979 13 N HN -0.036 nan 8.380 nan 0.000 0.451 14 R N 1.124 121.653 120.500 0.047 0.000 2.360 14 R HA 0.306 4.646 4.340 -0.000 0.000 0.318 14 R C -0.744 175.589 176.300 0.054 0.000 0.950 14 R CA -0.215 55.908 56.100 0.040 0.000 0.837 14 R CB 1.750 32.063 30.300 0.021 0.000 1.165 14 R HN -0.065 nan 8.270 nan 0.000 0.458 15 S N 2.133 117.868 115.700 0.059 0.000 3.278 15 S HA -0.106 4.364 4.470 -0.000 0.000 0.857 15 S C -2.154 172.506 174.600 0.099 0.000 1.108 15 S CA -0.571 57.671 58.200 0.071 0.000 1.109 15 S CB 0.049 63.291 63.200 0.072 0.000 0.774 15 S HN 0.603 nan 8.310 nan 0.000 0.261 16 P HA 0.337 nan 4.420 nan 0.000 0.302 16 P C 0.430 177.823 177.300 0.154 0.000 1.307 16 P CA -0.776 62.392 63.100 0.112 0.000 0.754 16 P CB 0.356 32.105 31.700 0.081 0.000 1.298 17 M N -0.516 119.177 119.600 0.156 0.000 2.247 17 M HA -0.045 4.435 4.480 -0.000 0.000 0.318 17 M C -0.065 176.366 176.300 0.219 0.000 1.054 17 M CA 0.004 55.426 55.300 0.203 0.000 1.117 17 M CB -0.194 32.509 32.600 0.171 0.000 1.515 17 M HN 0.265 nan 8.290 nan 0.000 0.442 18 Y N 7.055 127.433 120.300 0.130 0.000 2.650 18 Y HA 0.110 4.660 4.550 -0.000 0.000 0.331 18 Y C -1.627 174.272 175.900 -0.002 0.000 1.165 18 Y CA -1.471 56.653 58.100 0.040 0.000 1.473 18 Y CB 0.288 38.760 38.460 0.020 0.000 1.224 18 Y HN 0.501 nan 8.280 nan 0.000 0.533 19 P HA 0.119 nan 4.420 nan 0.000 0.226 19 P C 0.094 177.159 177.300 -0.392 0.000 1.153 19 P CA 1.485 64.415 63.100 -0.283 0.000 0.777 19 P CB 0.202 31.757 31.700 -0.242 0.000 0.794 20 G N 0.198 108.363 108.800 -1.057 0.000 2.392 20 G HA2 0.029 3.989 3.960 -0.000 0.000 0.677 20 G HA3 0.029 3.989 3.960 -0.000 0.000 0.677 20 G C -3.418 170.959 174.900 -0.872 0.000 1.334 20 G CA -0.834 43.693 45.100 -0.956 0.000 0.961 20 G HN -0.060 nan 8.290 nan 0.000 0.616 21 P HA 0.559 nan 4.420 nan 0.000 0.279 21 P C 0.013 177.274 177.300 -0.064 0.000 1.252 21 P CA 0.041 62.975 63.100 -0.276 0.000 0.811 21 P CB 1.452 32.971 31.700 -0.303 0.000 1.035 22 T N -2.553 111.990 114.554 -0.019 0.000 2.887 22 T HA 0.356 4.706 4.350 -0.000 0.000 0.292 22 T C 1.109 175.841 174.700 0.054 0.000 1.087 22 T CA -0.942 61.181 62.100 0.039 0.000 1.009 22 T CB 1.467 70.336 68.868 0.000 0.000 1.203 22 T HN 0.192 nan 8.240 nan 0.000 0.518 23 K N 0.388 120.826 120.400 0.063 0.000 2.107 23 K HA -0.186 4.134 4.320 -0.000 0.000 0.211 23 K C 1.146 177.761 176.600 0.024 0.000 1.049 23 K CA 2.136 58.452 56.287 0.049 0.000 0.927 23 K CB -0.180 32.314 32.500 -0.010 0.000 0.714 23 K HN 0.591 nan 8.250 nan 0.000 0.452 24 D N -0.077 120.329 120.400 0.010 0.000 2.350 24 D HA -0.048 4.592 4.640 -0.000 0.000 0.213 24 D C -0.007 176.301 176.300 0.013 0.000 1.031 24 D CA 0.635 54.638 54.000 0.005 0.000 0.861 24 D CB 0.305 41.102 40.800 -0.004 0.000 0.926 24 D HN 0.112 nan 8.370 nan 0.000 0.520 25 D N 0.924 121.333 120.400 0.016 0.000 2.772 25 D HA 0.135 4.775 4.640 -0.000 0.000 0.326 25 D C -2.524 173.792 176.300 0.027 0.000 1.207 25 D CA -1.892 52.123 54.000 0.025 0.000 0.777 25 D CB 1.021 41.836 40.800 0.025 0.000 1.169 25 D HN -0.094 nan 8.370 nan 0.000 0.506 26 P HA 0.182 nan 4.420 nan 0.000 0.270 26 P C -0.621 176.690 177.300 0.019 0.000 1.223 26 P CA -0.517 62.602 63.100 0.032 0.000 0.785 26 P CB 1.393 33.124 31.700 0.052 0.000 0.923 27 L N 1.366 122.592 121.223 0.005 0.000 2.445 27 L HA 0.485 4.825 4.340 -0.000 0.000 0.262 27 L C -0.816 176.075 176.870 0.036 0.000 0.974 27 L CA -0.029 54.817 54.840 0.009 0.000 0.822 27 L CB 2.349 44.376 42.059 -0.053 0.000 1.339 27 L HN 0.276 nan 8.230 nan 0.000 0.409 28 T N 3.220 117.817 114.554 0.071 0.000 2.809 28 T HA 0.521 4.871 4.350 -0.000 0.000 0.296 28 T C -0.551 174.229 174.700 0.133 0.000 1.015 28 T CA -0.417 61.732 62.100 0.082 0.000 0.954 28 T CB 1.145 70.053 68.868 0.066 0.000 0.950 28 T HN 0.294 nan 8.240 nan 0.000 0.450 29 V N 3.922 123.917 119.914 0.135 0.000 2.546 29 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 29 V C 0.684 176.863 176.094 0.142 0.000 1.050 29 V CA -0.473 61.937 62.300 0.183 0.000 0.981 29 V CB 1.240 33.145 31.823 0.136 0.000 0.990 29 V HN 0.906 nan 8.190 nan 0.000 0.474 30 T N 6.511 121.155 114.554 0.150 0.000 2.767 30 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 30 T C -0.497 174.235 174.700 0.052 0.000 0.973 30 T CA -0.278 61.874 62.100 0.087 0.000 0.996 30 T CB 0.996 69.903 68.868 0.065 0.000 0.927 30 T HN 0.251 nan 8.240 nan 0.000 0.456 31 L N 2.681 123.915 121.223 0.018 0.000 2.346 31 L HA 0.824 5.164 4.340 -0.000 0.000 0.274 31 L C 0.423 177.232 176.870 -0.102 0.000 1.007 31 L CA -0.028 54.767 54.840 -0.076 0.000 0.818 31 L CB 1.963 44.008 42.059 -0.024 0.000 1.284 31 L HN 0.868 nan 8.230 nan 0.000 0.424 32 G N 1.875 110.515 108.800 -0.268 0.000 2.753 32 G HA2 0.610 4.570 3.960 -0.000 0.000 0.297 32 G HA3 0.610 4.570 3.960 -0.000 0.000 0.297 32 G C -1.838 172.832 174.900 -0.383 0.000 1.430 32 G CA -0.319 44.679 45.100 -0.169 0.000 1.040 32 G HN 0.156 nan 8.290 nan 0.000 0.530 33 F N 0.574 120.459 119.950 -0.108 0.000 2.480 33 F HA 0.621 5.148 4.527 -0.000 0.000 0.329 33 F C 0.553 176.314 175.800 -0.066 0.000 1.091 33 F CA -0.598 57.323 58.000 -0.132 0.000 0.972 33 F CB 3.008 41.833 39.000 -0.292 0.000 1.150 33 F HN 0.245 nan 8.300 nan 0.000 0.467 34 T N 4.455 119.077 114.554 0.112 0.000 2.842 34 T HA 0.349 4.699 4.350 -0.000 0.000 0.308 34 T C -0.794 173.882 174.700 -0.039 0.000 1.041 34 T CA -0.411 61.695 62.100 0.010 0.000 0.964 34 T CB 0.637 69.480 68.868 -0.041 0.000 0.972 34 T HN 0.338 nan 8.240 nan 0.000 0.460 35 L N 3.807 125.056 121.223 0.044 0.000 2.319 35 L HA 0.349 4.689 4.340 -0.000 0.000 0.280 35 L C 1.146 178.113 176.870 0.160 0.000 1.099 35 L CA 0.495 55.403 54.840 0.112 0.000 0.828 35 L CB 0.913 43.037 42.059 0.108 0.000 1.150 35 L HN 0.649 nan 8.230 nan 0.000 0.442 36 Q N 1.637 121.470 119.800 0.056 0.000 2.287 36 Q HA 0.162 4.502 4.340 -0.000 0.000 0.201 36 Q C -0.474 175.436 176.000 -0.150 0.000 0.946 36 Q CA 0.489 56.257 55.803 -0.059 0.000 0.868 36 Q CB 0.661 29.285 28.738 -0.191 0.000 0.967 36 Q HN 0.749 nan 8.270 nan 0.000 0.516 37 D N -1.323 119.050 120.400 -0.045 0.000 2.654 37 D HA 0.271 4.911 4.640 -0.000 0.000 0.231 37 D C -1.545 174.832 176.300 0.128 0.000 1.239 37 D CA -0.496 53.453 54.000 -0.085 0.000 0.790 37 D CB 1.576 42.317 40.800 -0.099 0.000 1.480 37 D HN 0.009 nan 8.370 nan 0.000 0.442 38 I N 3.056 123.748 120.570 0.205 0.000 2.281 38 I HA 0.113 4.283 4.170 -0.000 0.000 0.293 38 I C 1.457 177.670 176.117 0.160 0.000 1.085 38 I CA -0.314 61.033 61.300 0.079 0.000 1.257 38 I CB 1.370 39.258 38.000 -0.187 0.000 1.430 38 I HN 0.228 nan 8.210 nan 0.000 0.489 39 V N 5.407 125.383 119.914 0.104 0.000 2.951 39 V HA -0.011 4.109 4.120 -0.000 0.000 0.255 39 V C 0.557 176.734 176.094 0.139 0.000 1.088 39 V CA 1.130 63.495 62.300 0.109 0.000 1.109 39 V CB -0.437 31.415 31.823 0.049 0.000 0.724 39 V HN 0.781 nan 8.190 nan 0.000 0.471 40 K N -0.992 119.479 120.400 0.118 0.000 2.578 40 K HA 0.555 4.875 4.320 -0.000 0.000 0.269 40 K C -2.062 174.575 176.600 0.062 0.000 0.941 40 K CA -0.415 55.941 56.287 0.115 0.000 0.847 40 K CB 2.420 34.963 32.500 0.072 0.000 1.397 40 K HN -0.242 nan 8.250 nan 0.000 0.422 41 V N 2.912 122.878 119.914 0.088 0.000 2.623 41 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 41 V C -1.596 174.524 176.094 0.043 0.000 1.054 41 V CA -0.607 61.718 62.300 0.040 0.000 0.882 41 V CB 1.894 33.759 31.823 0.070 0.000 1.002 41 V HN 0.856 nan 8.190 nan 0.000 0.424 42 D N 2.738 123.139 120.400 0.001 0.000 2.471 42 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 42 D C 0.773 177.065 176.300 -0.012 0.000 1.116 42 D CA -0.124 53.877 54.000 0.002 0.000 0.853 42 D CB 2.190 42.985 40.800 -0.008 0.000 1.123 42 D HN 0.532 nan 8.370 nan 0.000 0.540 43 S N 1.183 116.884 115.700 0.001 0.000 2.556 43 S HA -0.015 4.455 4.470 -0.000 0.000 0.216 43 S C 1.307 175.901 174.600 -0.009 0.000 0.970 43 S CA 0.257 58.453 58.200 -0.007 0.000 0.912 43 S CB -0.031 63.171 63.200 0.004 0.000 0.790 43 S HN 0.297 nan 8.310 nan 0.000 0.504 44 S N 0.909 116.604 115.700 -0.007 0.000 2.505 44 S HA 0.056 4.526 4.470 -0.000 0.000 0.216 44 S C 1.546 176.138 174.600 -0.012 0.000 1.018 44 S CA 0.460 58.655 58.200 -0.007 0.000 0.911 44 S CB -0.334 62.865 63.200 -0.002 0.000 0.818 44 S HN 0.634 nan 8.310 nan 0.000 0.497 45 T N -1.153 113.391 114.554 -0.018 0.000 2.985 45 T HA 0.320 4.670 4.350 -0.000 0.000 0.254 45 T C 0.264 174.941 174.700 -0.039 0.000 1.021 45 T CA -0.015 62.071 62.100 -0.024 0.000 0.957 45 T CB -0.935 67.920 68.868 -0.022 0.000 1.047 45 T HN 0.459 nan 8.240 nan 0.000 0.511 46 N N 1.850 120.522 118.700 -0.047 0.000 2.727 46 N HA -0.135 4.605 4.740 -0.000 0.000 0.251 46 N C -1.100 174.339 175.510 -0.118 0.000 1.040 46 N CA 0.329 53.335 53.050 -0.073 0.000 0.712 46 N CB -0.804 37.646 38.487 -0.061 0.000 0.912 46 N HN 0.684 nan 8.380 nan 0.000 0.545 47 E N 0.340 120.468 120.200 -0.120 0.000 2.199 47 E HA 0.595 4.945 4.350 -0.000 0.000 0.269 47 E C -0.622 175.857 176.600 -0.202 0.000 0.899 47 E CA -0.765 55.533 56.400 -0.169 0.000 0.772 47 E CB 2.479 32.127 29.700 -0.087 0.000 1.155 47 E HN -0.046 nan 8.360 nan 0.000 0.408 48 V N 2.267 121.956 119.914 -0.375 0.000 2.914 48 V HA 0.341 4.461 4.120 -0.000 0.000 0.314 48 V C -1.114 174.948 176.094 -0.054 0.000 1.084 48 V CA -0.866 61.270 62.300 -0.274 0.000 0.963 48 V CB 2.334 33.944 31.823 -0.356 0.000 1.025 48 V HN 0.647 nan 8.190 nan 0.000 0.432 49 D N 2.830 123.269 120.400 0.066 0.000 2.481 49 D HA 0.640 5.280 4.640 -0.000 0.000 0.246 49 D C -0.759 175.644 176.300 0.171 0.000 1.109 49 D CA -0.102 53.990 54.000 0.153 0.000 0.845 49 D CB 1.529 42.378 40.800 0.083 0.000 1.160 49 D HN 0.295 nan 8.370 nan 0.000 0.534 50 L N 1.208 122.584 121.223 0.254 0.000 2.334 50 L HA 0.730 5.070 4.340 -0.000 0.000 0.272 50 L C -0.458 176.523 176.870 0.185 0.000 1.020 50 L CA -1.254 53.727 54.840 0.236 0.000 0.812 50 L CB 1.773 44.014 42.059 0.304 0.000 1.264 50 L HN 0.005 nan 8.230 nan 0.000 0.439 51 V N 2.162 122.154 119.914 0.130 0.000 2.483 51 V HA 0.510 4.630 4.120 -0.000 0.000 0.297 51 V C -1.125 174.972 176.094 0.005 0.000 1.027 51 V CA -0.494 61.789 62.300 -0.028 0.000 0.855 51 V CB 1.347 33.135 31.823 -0.058 0.000 0.995 51 V HN 0.679 nan 8.190 nan 0.000 0.424 52 Y N 3.458 123.735 120.300 -0.038 0.000 2.625 52 Y HA 0.830 5.380 4.550 -0.000 0.000 0.338 52 Y C -1.799 174.071 175.900 -0.050 0.000 1.123 52 Y CA -1.850 56.183 58.100 -0.112 0.000 1.046 52 Y CB 1.210 39.683 38.460 0.021 0.000 1.299 52 Y HN 0.437 nan 8.280 nan 0.000 0.464 53 Y N 0.433 120.835 120.300 0.170 0.000 2.387 53 Y HA 0.523 5.073 4.550 -0.000 0.000 0.336 53 Y C -0.118 175.814 175.900 0.053 0.000 1.067 53 Y CA -1.964 56.155 58.100 0.032 0.000 1.114 53 Y CB 1.619 40.051 38.460 -0.047 0.000 1.208 53 Y HN 0.731 nan 8.280 nan 0.000 0.458 54 E N 2.639 122.874 120.200 0.059 0.000 2.129 54 E HA 0.236 4.586 4.350 -0.000 0.000 0.268 54 E C -1.224 175.212 176.600 -0.275 0.000 0.900 54 E CA -0.762 55.418 56.400 -0.367 0.000 0.755 54 E CB 1.037 30.524 29.700 -0.355 0.000 1.117 54 E HN 0.755 nan 8.360 nan 0.000 0.410 55 Q N 4.130 123.763 119.800 -0.279 0.000 2.303 55 Q HA 0.195 4.535 4.340 -0.000 0.000 0.257 55 Q C -1.131 174.801 176.000 -0.113 0.000 0.941 55 Q CA -0.438 55.272 55.803 -0.154 0.000 0.931 55 Q CB 1.065 29.744 28.738 -0.099 0.000 1.215 55 Q HN 0.540 nan 8.270 nan 0.000 0.437 56 Q N 3.740 123.548 119.800 0.013 0.000 2.333 56 Q HA 0.589 4.929 4.340 -0.000 0.000 0.267 56 Q C -1.059 175.107 176.000 0.277 0.000 1.012 56 Q CA -0.721 55.197 55.803 0.191 0.000 0.824 56 Q CB 2.461 31.416 28.738 0.361 0.000 1.290 56 Q HN 0.485 nan 8.270 nan 0.000 0.449 57 R N 1.816 122.492 120.500 0.293 0.000 2.673 57 R HA 0.653 4.993 4.340 -0.000 0.000 0.281 57 R C -1.399 175.130 176.300 0.381 0.000 0.991 57 R CA -0.720 55.480 56.100 0.166 0.000 0.896 57 R CB 1.857 32.170 30.300 0.021 0.000 1.201 57 R HN 0.818 nan 8.270 nan 0.000 0.457 58 W N 0.613 121.929 121.300 0.028 0.000 2.959 58 W HA 0.569 5.229 4.660 -0.000 0.000 0.358 58 W C -1.845 174.663 176.519 -0.018 0.000 1.228 58 W CA -1.054 56.305 57.345 0.023 0.000 1.183 58 W CB 1.194 30.703 29.460 0.083 0.000 1.467 58 W HN 0.311 nan 8.180 nan 0.000 0.578 59 K N 1.991 122.456 120.400 0.108 0.000 2.507 59 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 59 K C -1.835 174.762 176.600 -0.005 0.000 0.943 59 K CA -0.620 55.639 56.287 -0.047 0.000 0.794 59 K CB 1.500 33.968 32.500 -0.052 0.000 1.188 59 K HN 0.725 nan 8.250 nan 0.000 0.428 60 L N 3.938 125.120 121.223 -0.068 0.000 2.346 60 L HA 0.336 4.676 4.340 -0.000 0.000 0.276 60 L C 0.906 177.737 176.870 -0.066 0.000 1.006 60 L CA -1.060 53.700 54.840 -0.134 0.000 0.817 60 L CB 1.647 43.547 42.059 -0.266 0.000 1.272 60 L HN 0.684 nan 8.230 nan 0.000 0.421 61 N N 0.832 119.509 118.700 -0.038 0.000 2.069 61 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 61 N C 1.782 177.321 175.510 0.047 0.000 1.031 61 N CA 1.786 54.843 53.050 0.012 0.000 0.852 61 N CB -0.219 38.286 38.487 0.031 0.000 1.018 61 N HN 0.730 nan 8.380 nan 0.000 0.423 62 S N 0.169 115.901 115.700 0.054 0.000 2.465 62 S HA -0.035 4.435 4.470 -0.000 0.000 0.241 62 S C 1.722 176.398 174.600 0.126 0.000 1.000 62 S CA 0.659 58.921 58.200 0.103 0.000 0.964 62 S CB -0.388 62.904 63.200 0.153 0.000 0.763 62 S HN 0.279 nan 8.310 nan 0.000 0.512 63 L N -0.113 121.182 121.223 0.121 0.000 2.607 63 L HA 0.419 4.759 4.340 -0.000 0.000 0.228 63 L C 0.942 177.998 176.870 0.311 0.000 1.123 63 L CA -0.189 54.773 54.840 0.205 0.000 0.890 63 L CB -0.102 42.063 42.059 0.178 0.000 1.103 63 L HN 0.354 nan 8.230 nan 0.000 0.468 64 M N 0.804 120.521 119.600 0.195 0.000 2.233 64 M HA 0.232 4.712 4.480 -0.000 0.000 0.350 64 M C -0.841 175.653 176.300 0.324 0.000 1.176 64 M CA 0.012 55.404 55.300 0.154 0.000 1.150 64 M CB 0.826 33.454 32.600 0.047 0.000 1.530 64 M HN 0.154 nan 8.290 nan 0.000 0.459 65 W N 3.135 124.476 121.300 0.069 0.000 3.025 65 W HA 0.544 5.204 4.660 -0.000 0.000 0.343 65 W C -2.189 174.403 176.519 0.123 0.000 1.246 65 W CA -1.025 56.364 57.345 0.074 0.000 1.178 65 W CB 0.373 29.809 29.460 -0.040 0.000 1.463 65 W HN 0.529 nan 8.180 nan 0.000 0.578 66 D N 1.935 122.498 120.400 0.272 0.000 2.317 66 D HA 0.418 5.058 4.640 -0.000 0.000 0.234 66 D C -1.582 174.878 176.300 0.267 0.000 1.112 66 D CA -2.476 51.588 54.000 0.107 0.000 0.840 66 D CB 2.251 43.113 40.800 0.103 0.000 1.078 66 D HN 0.064 nan 8.370 nan 0.000 0.486 67 P HA -0.108 nan 4.420 nan 0.000 0.218 67 P C 1.082 178.493 177.300 0.184 0.000 1.148 67 P CA 0.750 63.962 63.100 0.185 0.000 0.822 67 P CB 0.194 31.837 31.700 -0.096 0.000 0.784 68 N N 0.012 118.754 118.700 0.071 0.000 2.094 68 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 68 N C 1.435 176.951 175.510 0.010 0.000 1.023 68 N CA 1.266 54.334 53.050 0.031 0.000 0.857 68 N CB -0.304 38.182 38.487 -0.002 0.000 1.013 68 N HN 0.361 nan 8.380 nan 0.000 0.426 69 E N -0.752 119.451 120.200 0.006 0.000 2.482 69 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 69 E C -0.099 176.181 176.600 -0.532 0.000 1.047 69 E CA 0.470 56.721 56.400 -0.247 0.000 0.869 69 E CB 0.197 29.706 29.700 -0.318 0.000 0.836 69 E HN 0.463 nan 8.360 nan 0.000 0.520 70 Y N -0.658 119.677 120.300 0.058 0.000 2.629 70 Y HA 0.293 4.843 4.550 -0.000 0.000 0.282 70 Y C 0.728 176.648 175.900 0.033 0.000 0.994 70 Y CA -0.339 57.769 58.100 0.014 0.000 1.126 70 Y CB 1.239 39.678 38.460 -0.035 0.000 1.187 70 Y HN -0.025 nan 8.280 nan 0.000 0.600 71 G N 1.390 110.247 108.800 0.096 0.000 2.314 71 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.292 71 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.292 71 G C 0.291 175.246 174.900 0.093 0.000 1.059 71 G CA 0.526 45.667 45.100 0.067 0.000 0.982 71 G HN 0.825 nan 8.290 nan 0.000 0.505 72 N N -1.979 116.783 118.700 0.103 0.000 2.708 72 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 72 N C 0.492 176.081 175.510 0.133 0.000 1.097 72 N CA 0.776 53.879 53.050 0.087 0.000 0.710 72 N CB -0.728 37.783 38.487 0.041 0.000 1.032 72 N HN 0.727 nan 8.380 nan 0.000 0.551 73 I N 1.202 121.907 120.570 0.224 0.000 2.406 73 I HA -0.021 4.149 4.170 -0.000 0.000 0.293 73 I C 2.019 178.374 176.117 0.396 0.000 1.101 73 I CA 0.145 61.615 61.300 0.282 0.000 1.334 73 I CB 0.616 38.774 38.000 0.264 0.000 1.421 73 I HN 0.240 nan 8.210 nan 0.000 0.513 74 T N 1.315 116.028 114.554 0.266 0.000 3.023 74 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 74 T C 0.210 175.102 174.700 0.320 0.000 1.093 74 T CA 0.746 62.987 62.100 0.235 0.000 1.129 74 T CB -0.188 68.772 68.868 0.154 0.000 0.899 74 T HN 0.749 nan 8.240 nan 0.000 0.491 75 D N -0.196 120.447 120.400 0.405 0.000 2.694 75 D HA 0.506 5.146 4.640 -0.000 0.000 0.260 75 D C -0.948 175.632 176.300 0.467 0.000 1.250 75 D CA -1.100 53.161 54.000 0.435 0.000 0.763 75 D CB 0.450 41.338 40.800 0.147 0.000 1.311 75 D HN 0.335 nan 8.370 nan 0.000 0.420 76 F N -2.188 117.891 119.950 0.215 0.000 2.686 76 F HA 0.767 5.294 4.527 -0.000 0.000 0.311 76 F C -1.443 174.405 175.800 0.080 0.000 1.128 76 F CA -1.204 56.859 58.000 0.106 0.000 0.946 76 F CB 1.641 40.660 39.000 0.032 0.000 1.336 76 F HN 0.316 nan 8.300 nan 0.000 0.457 77 R N 1.129 121.746 120.500 0.194 0.000 2.387 77 R HA 0.691 5.031 4.340 -0.000 0.000 0.314 77 R C -1.164 175.238 176.300 0.170 0.000 0.958 77 R CA -0.729 55.408 56.100 0.061 0.000 0.846 77 R CB 1.985 32.322 30.300 0.062 0.000 1.147 77 R HN 0.896 nan 8.270 nan 0.000 0.447 78 T N 0.673 115.269 114.554 0.071 0.000 2.916 78 T HA 0.218 4.568 4.350 -0.000 0.000 0.305 78 T C -0.588 174.125 174.700 0.021 0.000 1.119 78 T CA -0.533 61.647 62.100 0.134 0.000 1.008 78 T CB 1.407 70.463 68.868 0.313 0.000 1.129 78 T HN 0.592 nan 8.240 nan 0.000 0.480 79 S N 2.504 118.207 115.700 0.005 0.000 2.558 79 S HA 0.307 4.777 4.470 -0.000 0.000 0.287 79 S C 1.745 176.279 174.600 -0.110 0.000 1.321 79 S CA 0.326 58.504 58.200 -0.037 0.000 1.048 79 S CB 0.422 63.599 63.200 -0.038 0.000 0.844 79 S HN 0.967 nan 8.310 nan 0.000 0.512 80 A N 3.987 126.728 122.820 -0.133 0.000 1.969 80 A HA 0.214 4.534 4.320 -0.000 0.000 0.218 80 A C 2.306 179.759 177.584 -0.217 0.000 1.169 80 A CA 1.492 53.366 52.037 -0.271 0.000 0.635 80 A CB -1.313 17.469 19.000 -0.363 0.000 0.810 80 A HN 1.449 nan 8.150 nan 0.000 0.445 81 A N -0.489 122.241 122.820 -0.151 0.000 2.206 81 A HA 0.030 4.350 4.320 -0.000 0.000 0.211 81 A C 1.342 178.832 177.584 -0.157 0.000 1.158 81 A CA 1.330 53.291 52.037 -0.127 0.000 0.761 81 A CB -0.331 18.618 19.000 -0.085 0.000 0.801 81 A HN 0.400 nan 8.150 nan 0.000 0.473 82 D N -0.194 120.061 120.400 -0.242 0.000 2.289 82 D HA 0.110 4.750 4.640 -0.000 0.000 0.207 82 D C 0.896 176.933 176.300 -0.438 0.000 0.966 82 D CA 0.809 54.538 54.000 -0.451 0.000 0.868 82 D CB 0.025 40.389 40.800 -0.726 0.000 0.943 82 D HN 0.729 nan 8.370 nan 0.000 0.514 83 I N -4.221 116.221 120.570 -0.214 0.000 2.957 83 I HA 0.510 4.680 4.170 -0.000 0.000 0.310 83 I C -0.647 175.547 176.117 0.130 0.000 1.063 83 I CA -1.490 59.820 61.300 0.016 0.000 1.033 83 I CB 1.700 39.759 38.000 0.099 0.000 1.230 83 I HN -0.196 nan 8.210 nan 0.000 0.447 84 W N 3.996 125.360 121.300 0.106 0.000 2.238 84 W HA 0.561 5.221 4.660 0.000 0.000 0.321 84 W C -0.391 176.147 176.519 0.031 0.000 1.293 84 W CA 0.308 57.709 57.345 0.093 0.000 1.204 84 W CB 1.035 30.633 29.460 0.230 0.000 1.167 84 W HN 0.777 nan 8.180 nan 0.000 0.553 85 T N 4.713 118.679 114.554 -0.980 0.000 2.893 85 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 85 T C -2.570 170.938 174.700 -1.988 0.000 1.028 85 T CA -2.249 59.106 62.100 -1.241 0.000 0.995 85 T CB 1.711 70.189 68.868 -0.651 0.000 1.051 85 T HN 0.361 nan 8.240 nan 0.000 0.470 86 P HA 0.202 nan 4.420 nan 0.000 0.271 86 P C -0.423 176.632 177.300 -0.408 0.000 1.218 86 P CA -0.127 62.414 63.100 -0.933 0.000 0.780 86 P CB 0.546 31.932 31.700 -0.524 0.000 0.901 87 D N 2.780 123.115 120.400 -0.109 0.000 3.057 87 D HA 0.070 4.710 4.640 -0.000 0.000 0.246 87 D C 0.213 176.595 176.300 0.136 0.000 1.238 87 D CA -0.376 53.644 54.000 0.034 0.000 0.949 87 D CB -0.495 40.396 40.800 0.152 0.000 1.086 87 D HN 0.085 nan 8.370 nan 0.000 0.487 88 I N 1.186 121.829 120.570 0.121 0.000 2.598 88 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 88 I C 0.468 176.741 176.117 0.260 0.000 1.140 88 I CA 0.315 61.753 61.300 0.229 0.000 1.420 88 I CB 0.181 38.314 38.000 0.221 0.000 1.387 88 I HN 0.038 nan 8.210 nan 0.000 0.553 89 T N 4.916 119.648 114.554 0.296 0.000 2.912 89 T HA 0.572 4.922 4.350 -0.000 0.000 0.299 89 T C -0.035 174.710 174.700 0.076 0.000 1.052 89 T CA -0.597 61.588 62.100 0.142 0.000 0.996 89 T CB 2.022 70.886 68.868 -0.008 0.000 1.070 89 T HN 0.688 nan 8.240 nan 0.000 0.465 90 A N 1.852 124.604 122.820 -0.113 0.000 2.451 90 A HA 0.411 4.731 4.320 -0.000 0.000 0.266 90 A C 0.322 177.798 177.584 -0.180 0.000 1.119 90 A CA -0.078 51.727 52.037 -0.386 0.000 0.786 90 A CB -0.249 18.511 19.000 -0.401 0.000 1.061 90 A HN 0.957 nan 8.150 nan 0.000 0.503 91 Y N 2.042 122.240 120.300 -0.171 0.000 2.373 91 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 91 Y C 2.112 178.016 175.900 0.006 0.000 1.129 91 Y CA 1.973 60.085 58.100 0.019 0.000 1.226 91 Y CB 0.288 38.782 38.460 0.056 0.000 1.000 91 Y HN 0.706 nan 8.280 nan 0.000 0.549 92 S N -1.190 114.568 115.700 0.097 0.000 2.624 92 S HA 0.228 4.698 4.470 -0.000 0.000 0.246 92 S C 0.267 174.925 174.600 0.096 0.000 1.072 92 S CA -0.427 57.836 58.200 0.105 0.000 1.045 92 S CB -0.442 62.846 63.200 0.146 0.000 0.851 92 S HN 0.184 nan 8.310 nan 0.000 0.480 93 S N 1.439 117.152 115.700 0.022 0.000 2.592 93 S HA 0.384 4.854 4.470 -0.000 0.000 0.271 93 S C 0.934 175.547 174.600 0.021 0.000 1.326 93 S CA 0.277 58.502 58.200 0.040 0.000 1.024 93 S CB 1.050 64.234 63.200 -0.025 0.000 0.921 93 S HN 0.575 nan 8.310 nan 0.000 0.527 94 T N -0.383 114.194 114.554 0.039 0.000 3.043 94 T HA 0.443 4.793 4.350 -0.000 0.000 0.272 94 T C 0.228 174.926 174.700 -0.003 0.000 0.990 94 T CA -0.479 61.626 62.100 0.009 0.000 0.897 94 T CB -0.011 68.862 68.868 0.009 0.000 1.111 94 T HN 0.570 nan 8.240 nan 0.000 0.529 95 R N 1.345 121.846 120.500 0.003 0.000 2.698 95 R HA 0.646 4.986 4.340 -0.000 0.000 0.275 95 R C -3.174 173.115 176.300 -0.018 0.000 1.001 95 R CA -1.945 54.150 56.100 -0.008 0.000 0.896 95 R CB 1.126 31.431 30.300 0.008 0.000 1.218 95 R HN 0.017 nan 8.270 nan 0.000 0.462 96 P HA -0.044 nan 4.420 nan 0.000 0.264 96 P C -0.590 176.698 177.300 -0.020 0.000 1.193 96 P CA -0.233 62.839 63.100 -0.047 0.000 0.763 96 P CB 0.545 32.215 31.700 -0.050 0.000 0.810 97 V N 4.330 124.236 119.914 -0.013 0.000 2.673 97 V HA -0.035 4.085 4.120 -0.000 0.000 0.303 97 V C 0.096 176.190 176.094 -0.001 0.000 1.046 97 V CA 0.434 62.746 62.300 0.019 0.000 1.126 97 V CB 0.120 31.980 31.823 0.063 0.000 0.934 97 V HN 0.469 nan 8.190 nan 0.000 0.487 98 Q N 4.887 124.681 119.800 -0.010 0.000 2.271 98 Q HA 0.532 4.872 4.340 -0.000 0.000 0.258 98 Q C -0.902 175.073 176.000 -0.041 0.000 0.936 98 Q CA -0.728 55.061 55.803 -0.024 0.000 0.909 98 Q CB 2.202 30.926 28.738 -0.024 0.000 1.253 98 Q HN 0.626 nan 8.270 nan 0.000 0.440 99 V N 3.522 123.416 119.914 -0.032 0.000 2.465 99 V HA 0.076 4.196 4.120 -0.000 0.000 0.279 99 V C 0.239 176.307 176.094 -0.044 0.000 1.045 99 V CA -0.197 62.079 62.300 -0.039 0.000 0.938 99 V CB 1.306 33.121 31.823 -0.013 0.000 0.986 99 V HN 0.722 nan 8.190 nan 0.000 0.467 100 L N 3.648 124.836 121.223 -0.059 0.000 2.609 100 L HA 0.290 4.630 4.340 -0.000 0.000 0.230 100 L C 0.984 177.824 176.870 -0.050 0.000 1.087 100 L CA 0.794 55.603 54.840 -0.052 0.000 0.874 100 L CB 0.246 42.273 42.059 -0.055 0.000 1.114 100 L HN 0.847 nan 8.230 nan 0.000 0.488 101 S N -1.924 113.739 115.700 -0.061 0.000 2.667 101 S HA 0.800 5.270 4.470 -0.000 0.000 0.292 101 S C -2.875 171.702 174.600 -0.039 0.000 1.126 101 S CA -1.397 56.762 58.200 -0.069 0.000 0.881 101 S CB 1.415 64.540 63.200 -0.125 0.000 1.132 101 S HN -0.168 nan 8.310 nan 0.000 0.492 102 P HA 0.279 nan 4.420 nan 0.000 0.271 102 P C -0.819 176.528 177.300 0.079 0.000 1.220 102 P CA -0.246 62.864 63.100 0.017 0.000 0.768 102 P CB 0.232 31.938 31.700 0.010 0.000 0.848 103 Q N 3.117 122.986 119.800 0.115 0.000 2.780 103 Q HA 0.221 4.561 4.340 -0.000 0.000 0.234 103 Q C -0.049 176.060 176.000 0.181 0.000 1.355 103 Q CA 0.559 56.505 55.803 0.237 0.000 0.919 103 Q CB -0.747 28.082 28.738 0.152 0.000 1.645 103 Q HN 0.501 nan 8.270 nan 0.000 0.568 104 I N -0.092 120.626 120.570 0.248 0.000 2.769 104 I HA 0.713 4.883 4.170 -0.000 0.000 0.298 104 I C -0.510 175.739 176.117 0.219 0.000 1.128 104 I CA -1.149 60.233 61.300 0.138 0.000 1.031 104 I CB 2.237 40.282 38.000 0.076 0.000 1.235 104 I HN 0.201 nan 8.210 nan 0.000 0.423 105 A N 3.842 126.711 122.820 0.083 0.000 2.423 105 A HA 0.817 5.137 4.320 -0.000 0.000 0.304 105 A C -1.380 176.165 177.584 -0.065 0.000 1.104 105 A CA -0.698 51.382 52.037 0.072 0.000 0.757 105 A CB 2.122 21.093 19.000 -0.047 0.000 1.313 105 A HN 0.499 nan 8.150 nan 0.000 0.423 106 V N 1.921 121.773 119.914 -0.103 0.000 2.398 106 V HA 0.643 4.763 4.120 -0.000 0.000 0.286 106 V C -0.866 175.059 176.094 -0.282 0.000 1.026 106 V CA -0.313 61.879 62.300 -0.180 0.000 0.868 106 V CB 1.280 33.039 31.823 -0.107 0.000 0.982 106 V HN 0.740 nan 8.190 nan 0.000 0.443 107 V N 5.821 125.480 119.914 -0.425 0.000 2.459 107 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 107 V C 0.386 176.380 176.094 -0.167 0.000 1.029 107 V CA -0.342 61.722 62.300 -0.395 0.000 0.874 107 V CB 1.813 33.249 31.823 -0.645 0.000 0.985 107 V HN 0.960 nan 8.190 nan 0.000 0.438 108 T N 2.583 117.047 114.554 -0.149 0.000 2.945 108 T HA 0.310 4.660 4.350 -0.000 0.000 0.286 108 T C 1.277 175.654 174.700 -0.538 0.000 1.025 108 T CA -0.235 61.727 62.100 -0.229 0.000 1.039 108 T CB 0.962 69.642 68.868 -0.314 0.000 1.068 108 T HN 0.938 nan 8.240 nan 0.000 0.497 109 H N 1.288 119.795 119.070 -0.938 0.000 2.457 109 H HA -0.097 4.459 4.556 -0.000 0.000 0.297 109 H C 0.784 175.639 175.328 -0.789 0.000 1.092 109 H CA 1.663 56.685 56.048 -1.709 0.000 1.309 109 H CB -0.215 28.651 29.762 -1.494 0.000 1.382 109 H HN 0.579 nan 8.280 nan 0.000 0.535 110 D N -0.030 119.885 120.400 -0.808 0.000 2.323 110 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 110 D C 1.572 177.724 176.300 -0.248 0.000 1.129 110 D CA 0.534 54.280 54.000 -0.423 0.000 0.865 110 D CB -0.623 39.919 40.800 -0.430 0.000 0.913 110 D HN 0.614 nan 8.370 nan 0.000 0.517 111 G N 0.187 108.864 108.800 -0.205 0.000 2.184 111 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 111 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 111 G C 0.402 175.202 174.900 -0.167 0.000 0.975 111 G CA 0.529 45.572 45.100 -0.094 0.000 0.642 111 G HN 0.827 nan 8.290 nan 0.000 0.536 112 S N -0.680 114.877 115.700 -0.239 0.000 2.565 112 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 112 S C -0.059 174.314 174.600 -0.378 0.000 1.309 112 S CA -0.201 57.826 58.200 -0.288 0.000 1.043 112 S CB 2.651 65.703 63.200 -0.248 0.000 0.939 112 S HN 1.067 nan 8.310 nan 0.000 0.504 113 V N 4.206 123.762 119.914 -0.598 0.000 2.540 113 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 113 V C -0.243 175.425 176.094 -0.709 0.000 1.035 113 V CA -0.702 61.128 62.300 -0.784 0.000 0.873 113 V CB 1.683 32.651 31.823 -1.426 0.000 0.992 113 V HN 1.025 nan 8.190 nan 0.000 0.428 114 M N 5.291 124.637 119.600 -0.425 0.000 2.321 114 M HA 0.681 5.161 4.480 -0.000 0.000 0.315 114 M C -2.362 173.918 176.300 -0.034 0.000 1.052 114 M CA -0.573 54.593 55.300 -0.222 0.000 0.936 114 M CB 1.977 34.489 32.600 -0.147 0.000 1.639 114 M HN 0.703 nan 8.290 nan 0.000 0.433 115 F N 6.453 126.336 119.950 -0.113 0.000 2.588 115 F HA 0.571 5.098 4.527 -0.000 0.000 0.318 115 F C -1.810 173.991 175.800 0.001 0.000 1.155 115 F CA -0.864 57.127 58.000 -0.015 0.000 0.967 115 F CB 1.260 40.342 39.000 0.138 0.000 1.236 115 F HN 0.484 nan 8.300 nan 0.000 0.455 116 I N 8.041 128.278 120.570 -0.554 0.000 2.782 116 I HA 0.261 4.431 4.170 -0.000 0.000 0.279 116 I C -2.524 173.253 176.117 -0.567 0.000 1.247 116 I CA -1.593 59.434 61.300 -0.455 0.000 1.062 116 I CB 1.100 38.938 38.000 -0.270 0.000 1.421 116 I HN 0.287 nan 8.210 nan 0.000 0.558 117 P HA 0.217 nan 4.420 nan 0.000 0.276 117 P C -0.306 176.870 177.300 -0.207 0.000 1.235 117 P CA -0.014 62.799 63.100 -0.478 0.000 0.772 117 P CB 1.478 32.922 31.700 -0.426 0.000 0.871 118 A N 4.534 127.267 122.820 -0.144 0.000 2.301 118 A HA 0.468 4.788 4.320 -0.000 0.000 0.298 118 A C -0.038 177.459 177.584 -0.145 0.000 1.185 118 A CA -0.352 51.670 52.037 -0.025 0.000 0.830 118 A CB 0.480 19.520 19.000 0.066 0.000 1.112 118 A HN 0.587 nan 8.150 nan 0.000 0.508 119 Q N 1.441 121.040 119.800 -0.335 0.000 2.345 119 Q HA 0.448 4.788 4.340 -0.000 0.000 0.275 119 Q C -0.961 174.758 176.000 -0.468 0.000 1.063 119 Q CA -0.785 54.772 55.803 -0.410 0.000 0.819 119 Q CB 2.796 31.254 28.738 -0.467 0.000 1.356 119 Q HN 0.762 nan 8.270 nan 0.000 0.418 120 R N 2.075 122.446 120.500 -0.216 0.000 2.294 120 R HA 0.556 4.896 4.340 -0.000 0.000 0.319 120 R C -1.553 174.739 176.300 -0.012 0.000 0.984 120 R CA -0.562 55.474 56.100 -0.106 0.000 0.861 120 R CB 0.795 31.067 30.300 -0.047 0.000 1.104 120 R HN 0.631 nan 8.270 nan 0.000 0.451 121 L N 2.717 124.004 121.223 0.106 0.000 2.381 121 L HA 0.439 4.779 4.340 -0.000 0.000 0.274 121 L C -1.300 175.724 176.870 0.256 0.000 0.988 121 L CA -0.042 54.927 54.840 0.214 0.000 0.824 121 L CB 2.379 44.686 42.059 0.414 0.000 1.263 121 L HN 0.491 nan 8.230 nan 0.000 0.410 122 S N 4.635 120.457 115.700 0.202 0.000 2.489 122 S HA 0.844 5.314 4.470 -0.000 0.000 0.291 122 S C -0.978 173.795 174.600 0.289 0.000 1.151 122 S CA -0.317 58.014 58.200 0.217 0.000 1.082 122 S CB 0.849 64.105 63.200 0.093 0.000 1.019 122 S HN 0.534 nan 8.310 nan 0.000 0.492 123 F N -0.094 119.860 119.950 0.006 0.000 2.668 123 F HA 0.633 5.160 4.527 0.000 0.000 0.309 123 F C -1.079 174.720 175.800 -0.002 0.000 1.117 123 F CA -1.619 56.375 58.000 -0.009 0.000 0.951 123 F CB 0.632 39.617 39.000 -0.024 0.000 1.323 123 F HN 0.348 nan 8.300 nan 0.000 0.451 124 M N 3.171 122.745 119.600 -0.044 0.000 2.269 124 M HA 0.392 4.872 4.480 -0.000 0.000 0.350 124 M C -0.445 175.700 176.300 -0.259 0.000 1.429 124 M CA 0.321 55.545 55.300 -0.127 0.000 1.063 124 M CB 0.287 32.890 32.600 0.005 0.000 1.841 124 M HN 0.826 nan 8.290 nan 0.000 0.455 125 c N 3.627 122.048 118.600 -0.298 0.000 3.224 125 c HA 0.202 4.772 4.570 -0.000 0.000 0.433 125 c C -1.505 172.481 174.090 -0.173 0.000 0.960 125 c CA -1.161 55.014 56.329 -0.257 0.000 1.253 125 c CB 0.559 42.771 42.510 -0.497 0.000 1.640 125 c HN 0.971 nan 8.230 nan 0.000 0.591 126 D N 7.028 127.372 120.400 -0.093 0.000 2.316 126 D HA 0.463 5.103 4.640 -0.000 0.000 0.245 126 D C -1.263 174.996 176.300 -0.068 0.000 1.171 126 D CA -1.598 52.360 54.000 -0.070 0.000 0.856 126 D CB 1.412 42.183 40.800 -0.048 0.000 1.090 126 D HN 0.521 nan 8.370 nan 0.000 0.476 127 P HA 0.086 nan 4.420 nan 0.000 0.249 127 P C -0.351 176.896 177.300 -0.089 0.000 1.544 127 P CA -0.339 62.712 63.100 -0.081 0.000 0.932 127 P CB -0.114 31.569 31.700 -0.027 0.000 1.524 128 T N 0.907 115.419 114.554 -0.070 0.000 2.829 128 T HA 0.333 4.683 4.350 -0.000 0.000 0.293 128 T C 1.433 176.086 174.700 -0.077 0.000 0.970 128 T CA 1.470 63.535 62.100 -0.057 0.000 1.168 128 T CB -0.121 68.722 68.868 -0.041 0.000 0.911 128 T HN 0.389 nan 8.240 nan 0.000 0.535 129 G N 2.421 111.182 108.800 -0.066 0.000 2.157 129 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.239 129 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.239 129 G C 1.088 175.922 174.900 -0.109 0.000 0.982 129 G CA 0.188 45.244 45.100 -0.074 0.000 0.650 129 G HN 0.710 nan 8.290 nan 0.000 0.527 130 V N 1.565 121.399 119.914 -0.132 0.000 2.469 130 V HA -0.051 4.069 4.120 -0.000 0.000 0.251 130 V C 1.785 177.869 176.094 -0.017 0.000 1.064 130 V CA 2.816 65.022 62.300 -0.157 0.000 1.066 130 V CB -0.163 31.593 31.823 -0.111 0.000 0.667 130 V HN 0.665 nan 8.190 nan 0.000 0.461 131 D N 0.327 120.731 120.400 0.008 0.000 3.072 131 D HA 0.195 4.835 4.640 -0.000 0.000 0.250 131 D C 0.221 176.523 176.300 0.003 0.000 1.304 131 D CA 0.551 54.567 54.000 0.027 0.000 0.861 131 D CB 0.044 40.865 40.800 0.034 0.000 1.062 131 D HN 0.569 nan 8.370 nan 0.000 0.481 132 S N -1.884 113.809 115.700 -0.013 0.000 2.661 132 S HA 0.328 4.798 4.470 -0.000 0.000 0.285 132 S C 0.845 175.436 174.600 -0.015 0.000 1.138 132 S CA -0.788 57.403 58.200 -0.016 0.000 0.855 132 S CB 2.409 65.594 63.200 -0.026 0.000 1.136 132 S HN -0.020 nan 8.310 nan 0.000 0.484 133 E N 0.450 120.643 120.200 -0.011 0.000 2.058 133 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 133 E C 1.461 178.051 176.600 -0.016 0.000 0.997 133 E CA 1.592 57.987 56.400 -0.009 0.000 0.801 133 E CB -0.100 29.596 29.700 -0.007 0.000 0.746 133 E HN 0.688 nan 8.360 nan 0.000 0.450 134 E N -0.090 120.095 120.200 -0.025 0.000 2.118 134 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 134 E C 1.193 177.761 176.600 -0.054 0.000 0.992 134 E CA 0.921 57.300 56.400 -0.034 0.000 0.804 134 E CB -0.233 29.446 29.700 -0.036 0.000 0.741 134 E HN 0.396 nan 8.360 nan 0.000 0.458 135 G N 0.074 108.828 108.800 -0.076 0.000 2.681 135 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 135 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 135 G C -0.590 174.189 174.900 -0.201 0.000 1.353 135 G CA -0.216 44.797 45.100 -0.144 0.000 0.872 135 G HN 0.307 nan 8.290 nan 0.000 0.557 136 V N -0.594 119.107 119.914 -0.355 0.000 3.040 136 V HA 0.863 4.983 4.120 -0.000 0.000 0.312 136 V C 0.047 175.979 176.094 -0.271 0.000 1.115 136 V CA 0.234 62.340 62.300 -0.324 0.000 0.998 136 V CB 2.443 34.030 31.823 -0.393 0.000 1.042 136 V HN 1.423 nan 8.190 nan 0.000 0.433 137 T N 3.120 117.613 114.554 -0.102 0.000 2.807 137 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 137 T C -0.807 173.952 174.700 0.099 0.000 0.993 137 T CA -0.233 61.882 62.100 0.025 0.000 0.970 137 T CB 0.967 69.847 68.868 0.019 0.000 0.950 137 T HN 0.794 nan 8.240 nan 0.000 0.441 138 c N 2.225 120.959 118.600 0.223 0.000 2.779 138 c HA 1.007 5.577 4.570 -0.000 0.000 0.314 138 c C 0.130 174.358 174.090 0.230 0.000 1.231 138 c CA -0.707 55.783 56.329 0.268 0.000 1.652 138 c CB 1.185 43.950 42.510 0.424 0.000 2.198 138 c HN 1.062 nan 8.230 nan 0.000 0.483 139 A N 0.719 123.684 122.820 0.242 0.000 2.475 139 A HA 0.902 5.222 4.320 -0.000 0.000 0.301 139 A C -1.401 176.234 177.584 0.084 0.000 1.059 139 A CA -0.481 51.623 52.037 0.111 0.000 0.710 139 A CB 1.596 20.633 19.000 0.062 0.000 1.288 139 A HN 1.339 nan 8.150 nan 0.000 0.408 140 V N 1.414 121.257 119.914 -0.118 0.000 2.932 140 V HA 0.612 4.732 4.120 -0.000 0.000 0.307 140 V C -1.405 174.554 176.094 -0.224 0.000 1.147 140 V CA -0.807 61.351 62.300 -0.235 0.000 0.951 140 V CB 2.252 33.704 31.823 -0.618 0.000 1.031 140 V HN 0.911 nan 8.190 nan 0.000 0.426 141 K N 5.559 125.842 120.400 -0.195 0.000 2.185 141 K HA 0.605 4.925 4.320 -0.000 0.000 0.269 141 K C -1.602 174.940 176.600 -0.096 0.000 0.987 141 K CA -0.145 56.079 56.287 -0.105 0.000 0.865 141 K CB 1.673 34.075 32.500 -0.163 0.000 1.090 141 K HN 0.496 nan 8.250 nan 0.000 0.450 142 F N 0.983 121.010 119.950 0.129 0.000 2.444 142 F HA 0.591 5.118 4.527 -0.000 0.000 0.342 142 F C 0.800 176.791 175.800 0.319 0.000 1.121 142 F CA -0.270 57.895 58.000 0.276 0.000 0.997 142 F CB 2.210 41.397 39.000 0.311 0.000 1.130 142 F HN 0.667 nan 8.300 nan 0.000 0.454 143 G N 0.512 109.682 108.800 0.617 0.000 2.559 143 G HA2 0.385 4.345 3.960 -0.000 0.000 0.291 143 G HA3 0.385 4.345 3.960 -0.000 0.000 0.291 143 G C -1.518 173.687 174.900 0.509 0.000 1.424 143 G CA -0.928 44.495 45.100 0.538 0.000 0.786 143 G HN 0.546 nan 8.290 nan 0.000 0.485 144 S N -0.371 115.583 115.700 0.423 0.000 2.549 144 S HA 0.064 4.534 4.470 -0.000 0.000 0.286 144 S C 1.008 175.846 174.600 0.397 0.000 1.314 144 S CA -0.128 58.312 58.200 0.401 0.000 1.062 144 S CB 0.207 63.664 63.200 0.429 0.000 0.865 144 S HN 0.584 nan 8.310 nan 0.000 0.498 145 W N 4.667 126.027 121.300 0.099 0.000 2.467 145 W HA 0.008 4.668 4.660 0.000 0.000 0.275 145 W C 1.148 177.650 176.519 -0.029 0.000 1.239 145 W CA 1.396 58.696 57.345 -0.075 0.000 1.266 145 W CB 0.180 29.548 29.460 -0.154 0.000 1.112 145 W HN 0.731 nan 8.180 nan 0.000 0.576 146 V N -3.708 116.251 119.914 0.076 0.000 3.426 146 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 146 V C -0.682 175.447 176.094 0.058 0.000 1.544 146 V CA -0.249 62.024 62.300 -0.045 0.000 1.017 146 V CB -0.763 30.988 31.823 -0.121 0.000 0.821 146 V HN -0.069 nan 8.190 nan 0.000 0.432 147 Y N 3.190 123.644 120.300 0.257 0.000 2.341 147 Y HA 0.702 5.252 4.550 -0.000 0.000 0.340 147 Y C 1.235 177.166 175.900 0.053 0.000 0.997 147 Y CA 0.193 58.396 58.100 0.173 0.000 1.149 147 Y CB 1.486 40.047 38.460 0.168 0.000 1.171 147 Y HN 0.388 nan 8.280 nan 0.000 0.494 148 S N 1.203 116.862 115.700 -0.069 0.000 2.626 148 S HA 0.238 4.708 4.470 -0.000 0.000 0.257 148 S C 1.636 176.006 174.600 -0.384 0.000 1.288 148 S CA -0.247 57.536 58.200 -0.694 0.000 0.980 148 S CB 0.827 63.642 63.200 -0.641 0.000 0.975 148 S HN 0.894 nan 8.310 nan 0.000 0.577 149 G N 0.122 108.556 108.800 -0.610 0.000 2.469 149 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 149 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 149 G C 0.870 175.556 174.900 -0.357 0.000 1.136 149 G CA 0.802 45.608 45.100 -0.489 0.000 0.759 149 G HN 0.658 nan 8.290 nan 0.000 0.562 150 F N 0.880 120.772 119.950 -0.096 0.000 2.451 150 F HA 0.176 4.703 4.527 0.000 0.000 0.299 150 F C 2.451 178.244 175.800 -0.010 0.000 1.101 150 F CA 0.996 58.970 58.000 -0.043 0.000 1.436 150 F CB -0.062 38.914 39.000 -0.041 0.000 1.074 150 F HN 0.180 nan 8.300 nan 0.000 0.553 151 E N -0.175 120.106 120.200 0.135 0.000 2.182 151 E HA 0.278 4.628 4.350 -0.000 0.000 0.195 151 E C 0.305 176.927 176.600 0.037 0.000 0.933 151 E CA 0.401 56.876 56.400 0.126 0.000 0.940 151 E CB 0.383 30.253 29.700 0.284 0.000 0.945 151 E HN 0.097 nan 8.360 nan 0.000 0.477 152 I N 1.801 122.397 120.570 0.043 0.000 2.362 152 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 152 I C -0.724 175.412 176.117 0.032 0.000 0.994 152 I CA -0.689 60.623 61.300 0.020 0.000 1.158 152 I CB 1.348 39.376 38.000 0.045 0.000 1.315 152 I HN 0.040 nan 8.210 nan 0.000 0.451 153 D N 5.996 126.414 120.400 0.030 0.000 2.181 153 D HA 0.501 5.141 4.640 -0.000 0.000 0.248 153 D C -0.997 175.337 176.300 0.056 0.000 1.020 153 D CA -0.321 53.697 54.000 0.029 0.000 0.891 153 D CB 1.981 42.794 40.800 0.022 0.000 1.187 153 D HN 0.104 nan 8.370 nan 0.000 0.443 154 L N 2.204 123.462 121.223 0.058 0.000 2.330 154 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 154 L C -0.110 176.797 176.870 0.063 0.000 1.013 154 L CA -0.391 54.495 54.840 0.077 0.000 0.816 154 L CB 1.471 43.589 42.059 0.098 0.000 1.287 154 L HN 0.381 nan 8.230 nan 0.000 0.435 155 K N 0.349 120.790 120.400 0.067 0.000 2.557 155 K HA 0.567 4.887 4.320 -0.000 0.000 0.257 155 K C -1.443 175.188 176.600 0.052 0.000 0.933 155 K CA -0.457 55.862 56.287 0.053 0.000 0.820 155 K CB 1.745 34.274 32.500 0.048 0.000 1.330 155 K HN 0.722 nan 8.250 nan 0.000 0.432 156 T N -0.394 114.188 114.554 0.046 0.000 2.888 156 T HA 0.293 4.643 4.350 -0.000 0.000 0.284 156 T C 0.422 175.140 174.700 0.029 0.000 1.017 156 T CA -0.705 61.420 62.100 0.041 0.000 1.022 156 T CB 1.444 70.342 68.868 0.051 0.000 1.013 156 T HN 0.461 nan 8.240 nan 0.000 0.465 157 D N 0.754 121.167 120.400 0.022 0.000 2.149 157 D HA 0.060 4.700 4.640 -0.000 0.000 0.201 157 D C 0.960 177.271 176.300 0.018 0.000 0.972 157 D CA 1.329 55.339 54.000 0.016 0.000 0.835 157 D CB 0.311 41.117 40.800 0.010 0.000 0.966 157 D HN 0.719 nan 8.370 nan 0.000 0.476 158 T N -0.803 113.764 114.554 0.022 0.000 2.843 158 T HA 0.250 4.600 4.350 -0.000 0.000 0.302 158 T C -1.016 173.701 174.700 0.027 0.000 1.232 158 T CA -0.683 61.430 62.100 0.021 0.000 1.009 158 T CB 1.837 70.716 68.868 0.018 0.000 1.254 158 T HN -0.129 nan 8.240 nan 0.000 0.504 159 D N 0.620 121.033 120.400 0.022 0.000 2.349 159 D HA 0.152 4.792 4.640 -0.000 0.000 0.214 159 D C 0.181 176.492 176.300 0.017 0.000 1.063 159 D CA -0.053 53.961 54.000 0.023 0.000 0.847 159 D CB 0.203 41.013 40.800 0.016 0.000 0.933 159 D HN 0.199 nan 8.370 nan 0.000 0.513 160 Q N 1.137 120.947 119.800 0.017 0.000 2.294 160 Q HA 0.248 4.588 4.340 -0.000 0.000 0.257 160 Q C -0.237 175.774 176.000 0.018 0.000 0.955 160 Q CA -0.525 55.285 55.803 0.011 0.000 0.936 160 Q CB 2.045 30.788 28.738 0.009 0.000 1.188 160 Q HN 0.101 nan 8.270 nan 0.000 0.420 161 V N 2.978 122.896 119.914 0.007 0.000 2.599 161 V HA -0.088 4.032 4.120 -0.000 0.000 0.300 161 V C 0.635 176.739 176.094 0.016 0.000 1.034 161 V CA -0.077 62.233 62.300 0.016 0.000 1.115 161 V CB 0.594 32.402 31.823 -0.024 0.000 0.934 161 V HN 0.620 nan 8.190 nan 0.000 0.485 162 D N 4.620 125.042 120.400 0.036 0.000 2.363 162 D HA 0.090 4.730 4.640 -0.000 0.000 0.263 162 D C 0.474 176.798 176.300 0.039 0.000 1.258 162 D CA 0.347 54.370 54.000 0.038 0.000 0.907 162 D CB 0.656 41.486 40.800 0.051 0.000 1.107 162 D HN 0.483 nan 8.370 nan 0.000 0.495 163 L N 2.860 124.104 121.223 0.035 0.000 2.857 163 L HA 0.036 4.376 4.340 -0.000 0.000 0.249 163 L C 2.064 178.991 176.870 0.095 0.000 1.172 163 L CA -0.112 54.759 54.840 0.052 0.000 0.980 163 L CB 0.079 42.124 42.059 -0.023 0.000 1.299 163 L HN 0.320 nan 8.230 nan 0.000 0.535 164 S N -0.784 114.962 115.700 0.077 0.000 2.474 164 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 164 S C 1.352 176.009 174.600 0.094 0.000 0.997 164 S CA 0.909 59.154 58.200 0.075 0.000 0.949 164 S CB -0.176 63.061 63.200 0.061 0.000 0.766 164 S HN 0.459 nan 8.310 nan 0.000 0.517 165 S N -0.771 114.996 115.700 0.111 0.000 2.901 165 S HA 0.328 4.798 4.470 -0.000 0.000 0.248 165 S C -0.452 174.222 174.600 0.124 0.000 1.021 165 S CA -0.881 57.385 58.200 0.110 0.000 1.090 165 S CB -0.753 62.509 63.200 0.103 0.000 1.039 165 S HN 0.430 nan 8.310 nan 0.000 0.514 166 Y N 2.709 123.031 120.300 0.038 0.000 2.497 166 Y HA 0.355 4.905 4.550 -0.000 0.000 0.334 166 Y C 0.145 176.111 175.900 0.109 0.000 1.199 166 Y CA -0.732 57.403 58.100 0.058 0.000 1.425 166 Y CB 0.303 38.786 38.460 0.040 0.000 1.291 166 Y HN 0.482 nan 8.280 nan 0.000 0.562 167 Y N 6.338 126.243 120.300 -0.658 0.000 2.605 167 Y HA 0.239 4.789 4.550 -0.000 0.000 0.336 167 Y C 1.131 176.907 175.900 -0.208 0.000 1.111 167 Y CA -0.496 57.382 58.100 -0.371 0.000 1.422 167 Y CB 0.408 38.642 38.460 -0.376 0.000 1.193 167 Y HN 0.821 nan 8.280 nan 0.000 0.526 168 A N 3.827 126.409 122.820 -0.397 0.000 2.054 168 A HA -0.228 4.092 4.320 -0.000 0.000 0.223 168 A C 1.964 179.217 177.584 -0.552 0.000 1.169 168 A CA 2.156 53.973 52.037 -0.367 0.000 0.655 168 A CB -0.444 18.426 19.000 -0.216 0.000 0.812 168 A HN 0.634 nan 8.150 nan 0.000 0.462 169 S N -0.888 114.083 115.700 -1.215 0.000 2.741 169 S HA 0.290 4.760 4.470 -0.000 0.000 0.247 169 S C 0.484 174.790 174.600 -0.490 0.000 1.050 169 S CA 0.343 58.082 58.200 -0.769 0.000 1.025 169 S CB -0.648 62.206 63.200 -0.576 0.000 0.897 169 S HN 0.744 nan 8.310 nan 0.000 0.508 170 S N 1.409 116.894 115.700 -0.360 0.000 2.563 170 S HA 0.150 4.620 4.470 -0.000 0.000 0.284 170 S C 1.443 176.034 174.600 -0.015 0.000 1.331 170 S CA -0.152 58.065 58.200 0.027 0.000 1.047 170 S CB 0.550 63.785 63.200 0.059 0.000 0.859 170 S HN 0.357 nan 8.310 nan 0.000 0.514 171 K N 1.892 122.236 120.400 -0.094 0.000 2.218 171 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 171 K C -0.285 176.024 176.600 -0.485 0.000 1.046 171 K CA 1.397 57.444 56.287 -0.399 0.000 0.933 171 K CB -0.352 31.681 32.500 -0.779 0.000 0.728 171 K HN 0.748 nan 8.250 nan 0.000 0.454 172 Y N 0.268 120.684 120.300 0.193 0.000 2.393 172 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 172 Y C 0.129 176.189 175.900 0.266 0.000 0.988 172 Y CA -1.216 57.035 58.100 0.253 0.000 1.078 172 Y CB 1.449 40.116 38.460 0.346 0.000 1.203 172 Y HN -0.112 nan 8.280 nan 0.000 0.453 173 E N 3.211 123.615 120.200 0.340 0.000 2.216 173 E HA 0.377 4.727 4.350 -0.000 0.000 0.279 173 E C -1.105 175.582 176.600 0.145 0.000 0.997 173 E CA -0.659 55.858 56.400 0.196 0.000 0.817 173 E CB 0.756 30.532 29.700 0.126 0.000 1.096 173 E HN 0.471 nan 8.360 nan 0.000 0.393 174 I N 6.878 127.424 120.570 -0.041 0.000 2.297 174 I HA 0.046 4.216 4.170 -0.000 0.000 0.291 174 I C 1.027 177.122 176.117 -0.035 0.000 1.033 174 I CA 0.073 61.316 61.300 -0.094 0.000 1.253 174 I CB 0.726 38.494 38.000 -0.387 0.000 1.396 174 I HN 0.767 nan 8.210 nan 0.000 0.476 175 L N 4.389 125.629 121.223 0.028 0.000 2.179 175 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 175 L C 0.811 177.681 176.870 -0.000 0.000 1.096 175 L CA 0.651 55.500 54.840 0.014 0.000 0.779 175 L CB -0.260 41.813 42.059 0.023 0.000 0.922 175 L HN 0.792 nan 8.230 nan 0.000 0.443 176 S N -1.319 114.382 115.700 0.002 0.000 2.565 176 S HA 0.767 5.237 4.470 -0.000 0.000 0.274 176 S C -1.174 173.418 174.600 -0.014 0.000 1.144 176 S CA -0.316 57.879 58.200 -0.009 0.000 0.849 176 S CB 2.171 65.372 63.200 0.001 0.000 1.103 176 S HN 0.091 nan 8.310 nan 0.000 0.455 177 A N 1.397 124.199 122.820 -0.028 0.000 2.485 177 A HA 0.751 5.071 4.320 -0.000 0.000 0.285 177 A C -0.531 177.031 177.584 -0.037 0.000 1.045 177 A CA -0.458 51.554 52.037 -0.042 0.000 0.792 177 A CB 1.461 20.416 19.000 -0.075 0.000 1.307 177 A HN 0.899 nan 8.150 nan 0.000 0.406 178 T N 2.134 116.665 114.554 -0.039 0.000 2.908 178 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 178 T C -0.937 173.738 174.700 -0.041 0.000 1.034 178 T CA -0.382 61.702 62.100 -0.027 0.000 1.010 178 T CB 1.376 70.235 68.868 -0.016 0.000 1.068 178 T HN 0.810 nan 8.240 nan 0.000 0.481 179 Q N 1.416 121.209 119.800 -0.012 0.000 2.275 179 Q HA 0.636 4.976 4.340 -0.000 0.000 0.266 179 Q C -1.547 174.470 176.000 0.029 0.000 1.002 179 Q CA -0.920 54.884 55.803 0.002 0.000 0.761 179 Q CB 1.448 30.218 28.738 0.054 0.000 1.255 179 Q HN 0.498 nan 8.270 nan 0.000 0.446 180 T N 1.485 116.055 114.554 0.027 0.000 2.893 180 T HA 0.495 4.845 4.350 -0.000 0.000 0.291 180 T C -0.706 174.016 174.700 0.038 0.000 1.028 180 T CA -0.854 61.262 62.100 0.027 0.000 0.995 180 T CB 2.062 70.938 68.868 0.012 0.000 1.051 180 T HN 0.514 nan 8.240 nan 0.000 0.470 181 R N 1.868 122.389 120.500 0.035 0.000 2.357 181 R HA 0.396 4.736 4.340 -0.000 0.000 0.296 181 R C -0.466 175.843 176.300 0.017 0.000 1.052 181 R CA -0.330 55.792 56.100 0.036 0.000 0.988 181 R CB 0.546 30.867 30.300 0.035 0.000 1.025 181 R HN 0.823 nan 8.270 nan 0.000 0.469 182 Q N 1.529 121.335 119.800 0.009 0.000 2.456 182 Q HA 0.461 4.801 4.340 -0.000 0.000 0.284 182 Q C -1.212 174.774 176.000 -0.024 0.000 1.061 182 Q CA -1.163 54.634 55.803 -0.011 0.000 0.799 182 Q CB 2.085 30.811 28.738 -0.020 0.000 1.445 182 Q HN 0.387 nan 8.270 nan 0.000 0.411 183 V N -0.538 119.355 119.914 -0.035 0.000 2.417 183 V HA 0.558 4.677 4.120 -0.000 0.000 0.291 183 V C -0.934 175.114 176.094 -0.077 0.000 1.024 183 V CA -0.348 61.917 62.300 -0.059 0.000 0.861 183 V CB 1.491 33.279 31.823 -0.059 0.000 0.985 183 V HN 0.699 nan 8.190 nan 0.000 0.436 184 Q N 2.689 122.406 119.800 -0.139 0.000 2.297 184 Q HA 0.631 4.971 4.340 -0.000 0.000 0.269 184 Q C -1.276 174.476 176.000 -0.413 0.000 1.051 184 Q CA -0.382 55.252 55.803 -0.281 0.000 0.869 184 Q CB 2.186 30.683 28.738 -0.401 0.000 1.346 184 Q HN 1.029 nan 8.270 nan 0.000 0.457 185 H N -0.348 118.390 119.070 -0.552 0.000 2.771 185 H HA 0.530 5.086 4.556 -0.000 0.000 0.361 185 H C -1.239 173.679 175.328 -0.682 0.000 1.108 185 H CA -0.264 55.544 56.048 -0.400 0.000 1.201 185 H CB 1.187 30.849 29.762 -0.166 0.000 1.681 185 H HN 0.407 nan 8.280 nan 0.000 0.534 186 Y N 0.109 120.468 120.300 0.098 0.000 2.536 186 Y HA 0.210 4.760 4.550 -0.000 0.000 0.347 186 Y C 1.473 177.396 175.900 0.037 0.000 1.000 186 Y CA -0.922 57.190 58.100 0.020 0.000 1.051 186 Y CB 1.885 40.291 38.460 -0.089 0.000 1.259 186 Y HN 0.624 nan 8.280 nan 0.000 0.468 187 S N 0.176 115.984 115.700 0.181 0.000 2.400 187 S HA -0.310 4.160 4.470 -0.000 0.000 0.234 187 S C 2.024 176.684 174.600 0.100 0.000 1.049 187 S CA 2.115 60.382 58.200 0.110 0.000 1.039 187 S CB -0.678 62.571 63.200 0.082 0.000 0.856 187 S HN 0.950 nan 8.310 nan 0.000 0.465 188 C N 0.540 119.897 119.300 0.095 0.000 2.422 188 C HA 0.128 4.587 4.460 -0.000 0.000 0.279 188 C C 1.103 176.138 174.990 0.075 0.000 1.305 188 C CA -1.028 58.018 59.018 0.047 0.000 1.757 188 C CB -1.709 26.012 27.740 -0.031 0.000 1.962 188 C HN 0.571 nan 8.230 nan 0.000 0.499 189 C N 0.102 119.483 119.300 0.135 0.000 2.880 189 C HA 0.514 4.974 4.460 -0.000 0.000 0.320 189 C C -1.629 173.503 174.990 0.237 0.000 1.176 189 C CA -0.615 58.513 59.018 0.184 0.000 1.390 189 C CB 1.494 29.383 27.740 0.249 0.000 1.846 189 C HN 0.337 nan 8.230 nan 0.000 0.478 190 P HA 0.040 nan 4.420 nan 0.000 0.249 190 P C 0.018 177.499 177.300 0.303 0.000 1.229 190 P CA 1.093 64.326 63.100 0.221 0.000 0.788 190 P CB 0.413 32.205 31.700 0.153 0.000 1.072 191 E N 0.584 120.940 120.200 0.260 0.000 2.299 191 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 191 E C -3.055 173.330 176.600 -0.358 0.000 0.911 191 E CA -3.073 53.400 56.400 0.122 0.000 0.789 191 E CB 1.217 31.071 29.700 0.257 0.000 1.246 191 E HN -0.094 nan 8.360 nan 0.000 0.427 192 P HA 0.145 nan 4.420 nan 0.000 0.271 192 P C -1.142 175.737 177.300 -0.701 0.000 1.216 192 P CA 0.067 62.662 63.100 -0.842 0.000 0.776 192 P CB 0.132 31.486 31.700 -0.577 0.000 0.881 193 Y N 1.310 121.419 120.300 -0.319 0.000 2.409 193 Y HA 0.478 5.028 4.550 0.000 0.000 0.343 193 Y C 0.619 176.464 175.900 -0.091 0.000 0.973 193 Y CA -0.681 57.358 58.100 -0.101 0.000 1.064 193 Y CB 1.697 40.214 38.460 0.096 0.000 1.207 193 Y HN 0.177 nan 8.280 nan 0.000 0.452 194 I N 3.692 124.302 120.570 0.067 0.000 2.354 194 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 194 I C -0.925 175.249 176.117 0.096 0.000 0.989 194 I CA -0.322 60.999 61.300 0.035 0.000 1.188 194 I CB 1.216 39.215 38.000 -0.002 0.000 1.342 194 I HN 0.695 nan 8.210 nan 0.000 0.457 195 D N 5.225 125.655 120.400 0.051 0.000 2.477 195 D HA 0.570 5.210 4.640 -0.000 0.000 0.234 195 D C -1.278 175.076 176.300 0.091 0.000 1.048 195 D CA -0.627 53.416 54.000 0.071 0.000 0.959 195 D CB 1.922 42.673 40.800 -0.083 0.000 1.408 195 D HN 0.104 nan 8.370 nan 0.000 0.496 196 V N 1.372 121.387 119.914 0.169 0.000 2.370 196 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 196 V C -0.278 175.902 176.094 0.143 0.000 1.023 196 V CA -0.882 61.516 62.300 0.164 0.000 0.857 196 V CB 1.087 33.051 31.823 0.236 0.000 0.985 196 V HN 0.680 nan 8.190 nan 0.000 0.443 197 N N 4.466 123.200 118.700 0.057 0.000 2.439 197 N HA 0.294 5.034 4.740 -0.000 0.000 0.249 197 N C -0.892 174.599 175.510 -0.033 0.000 1.003 197 N CA -0.755 52.302 53.050 0.011 0.000 0.942 197 N CB 1.111 39.593 38.487 -0.008 0.000 1.115 197 N HN 0.505 nan 8.380 nan 0.000 0.505 198 L N 5.575 126.747 121.223 -0.085 0.000 2.315 198 L HA 0.297 4.637 4.340 -0.000 0.000 0.283 198 L C -1.021 175.774 176.870 -0.125 0.000 1.089 198 L CA -0.174 54.547 54.840 -0.199 0.000 0.833 198 L CB 0.933 42.759 42.059 -0.388 0.000 1.170 198 L HN 0.229 nan 8.230 nan 0.000 0.442 199 V N 6.456 126.322 119.914 -0.080 0.000 2.350 199 V HA 0.416 4.536 4.120 -0.000 0.000 0.285 199 V C -0.461 175.631 176.094 -0.003 0.000 1.014 199 V CA -0.662 61.627 62.300 -0.019 0.000 0.831 199 V CB 1.670 33.491 31.823 -0.003 0.000 1.000 199 V HN 0.572 nan 8.190 nan 0.000 0.433 200 V N 2.367 122.311 119.914 0.050 0.000 2.409 200 V HA 0.643 4.763 4.120 -0.000 0.000 0.291 200 V C -0.371 175.866 176.094 0.238 0.000 1.020 200 V CA -0.869 61.487 62.300 0.093 0.000 0.848 200 V CB 1.472 33.317 31.823 0.036 0.000 0.990 200 V HN 0.794 nan 8.190 nan 0.000 0.430 201 K N 5.469 125.973 120.400 0.174 0.000 2.293 201 K HA 0.668 4.988 4.320 -0.000 0.000 0.267 201 K C -1.288 175.445 176.600 0.221 0.000 1.010 201 K CA -0.516 55.862 56.287 0.153 0.000 0.875 201 K CB 1.133 33.663 32.500 0.049 0.000 1.106 201 K HN 0.833 nan 8.250 nan 0.000 0.450 202 F N 1.674 121.618 119.950 -0.009 0.000 2.650 202 F HA 0.652 5.179 4.527 -0.000 0.000 0.320 202 F C -1.047 174.780 175.800 0.046 0.000 1.091 202 F CA -1.263 56.743 58.000 0.010 0.000 0.962 202 F CB 1.025 40.028 39.000 0.004 0.000 1.363 202 F HN 0.536 nan 8.300 nan 0.000 0.482 203 R N 0.121 120.721 120.500 0.167 0.000 2.764 203 R HA 0.498 4.838 4.340 -0.000 0.000 0.270 203 R C -1.547 174.945 176.300 0.319 0.000 1.014 203 R CA -0.931 55.230 56.100 0.102 0.000 0.904 203 R CB 1.762 32.080 30.300 0.030 0.000 1.236 203 R HN 0.822 nan 8.270 nan 0.000 0.466 204 E N 1.482 121.842 120.200 0.267 0.000 2.392 204 E HA 0.021 4.371 4.350 -0.000 0.000 0.264 204 E C -0.212 176.437 176.600 0.082 0.000 1.024 204 E CA -0.252 56.259 56.400 0.186 0.000 0.903 204 E CB 0.936 30.703 29.700 0.112 0.000 0.963 204 E HN 0.407 nan 8.360 nan 0.000 0.432 205 R N 0.000 120.512 120.500 0.019 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.109 56.100 0.015 0.000 0.921 205 R CB 0.000 30.302 30.300 0.004 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535